REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rk8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPQLHNGLD FSAKVIQGSL DSLPQEVRKF VEGNAQLCQP EYIHICDGSE DATA SEQUENCE EEYGRLLAHM QEEGVIRKLK KYDNCWLALT DPRDVARIES KTVIITQEQR DATA SEQUENCE DTVPIPKSGQ SQLGRWMSEE DFEKAFNARF PGCMKGRTMY VIPFSMGPLG DATA SEQUENCE SPLAKIGIEL TDSPYVVASM RIMTRMGTSV LEALGDGEFI KCLHSVGCPL DATA SEQUENCE PLKKPLVNNW ACNPELTLIA HLPDRREIIS FGSGYGGNSL LGKKCFALRI DATA SEQUENCE ASRLAKEEGW LAEHMLILGI TNPEGKKKYL AAAFPSACGK TNLAMMNPTL DATA SEQUENCE PGWKVECVGD DIAWMKFDAQ GNLRAINPEN GFFGVAPGTS VKTNPNAIKT DATA SEQUENCE IQKNTIFTNV AETSDGGVYW EGIDEPLAPG VTITSWKNKE WRPQDEEPCA DATA SEQUENCE HPNSRFCTPA SQCPIIDPAW ESPEGVPIEG IIFGGRRPAG VPLVYEALSW DATA SEQUENCE QHGVFVGAAM RSEATAAAEH KGKVIMHDPF AMRPFFGYNF GKYLAHWLSM DATA SEQUENCE AHRPAAKLPK IFHVNWFRKD KNGKFLWPGF GENSRVLEWM FGRIEGEDSA DATA SEQUENCE KLTPIGYVPK EDALNLKGLG DVNVEELFGI SKEFWEKEVE EIDKYLEDQV DATA SEQUENCE NADLPYEIER ELRALKQRIS QM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 P HA 0.281 nan 4.420 nan 0.000 0.271 2 P C -2.674 174.648 177.300 0.036 0.000 1.216 2 P CA -0.451 62.678 63.100 0.048 0.000 0.771 2 P CB -0.522 31.218 31.700 0.068 0.000 0.864 3 P HA 0.130 nan 4.420 nan 0.000 0.272 3 P C -0.770 176.543 177.300 0.021 0.000 1.223 3 P CA 0.090 63.201 63.100 0.018 0.000 0.784 3 P CB 0.699 32.408 31.700 0.015 0.000 0.923 4 Q N 0.014 119.817 119.800 0.005 0.000 2.545 4 Q HA 0.331 4.659 4.340 -0.021 0.000 0.273 4 Q C -0.622 175.348 176.000 -0.050 0.000 0.975 4 Q CA -0.848 54.957 55.803 0.004 0.000 0.876 4 Q CB 0.694 29.447 28.738 0.026 0.000 1.472 4 Q HN 0.142 nan 8.270 nan 0.000 0.389 5 L N 0.452 121.618 121.223 -0.094 0.000 2.446 5 L HA 0.165 4.492 4.340 -0.021 0.000 0.219 5 L C 0.821 177.343 176.870 -0.580 0.000 1.116 5 L CA 0.565 55.223 54.840 -0.302 0.000 0.844 5 L CB -0.012 41.848 42.059 -0.331 0.000 0.970 5 L HN 0.664 nan 8.230 nan 0.000 0.457 6 H N -1.362 117.704 119.070 -0.005 0.000 4.439 6 H HA 0.360 4.904 4.556 -0.021 0.000 0.333 6 H C 0.055 175.370 175.328 -0.022 0.000 1.354 6 H CA -0.532 55.508 56.048 -0.013 0.000 0.910 6 H CB 0.509 30.263 29.762 -0.014 0.000 1.131 6 H HN -0.068 nan 8.280 nan 0.000 0.641 7 N N -0.119 118.652 118.700 0.119 0.000 2.232 7 N HA 0.124 4.851 4.740 -0.021 0.000 0.240 7 N C 0.604 176.084 175.510 -0.051 0.000 1.307 7 N CA 0.212 53.270 53.050 0.014 0.000 0.859 7 N CB 1.806 40.290 38.487 -0.004 0.000 1.260 7 N HN 0.521 nan 8.380 nan 0.000 0.501 8 G N 0.109 108.895 108.800 -0.024 0.000 3.774 8 G HA2 0.306 4.254 3.960 -0.021 0.000 0.287 8 G HA3 0.306 4.254 3.960 -0.021 0.000 0.287 8 G C 0.952 175.842 174.900 -0.017 0.000 1.030 8 G CA -0.060 44.989 45.100 -0.085 0.000 0.824 8 G HN 0.079 nan 8.290 nan 0.000 0.518 9 L N -0.902 120.338 121.223 0.029 0.000 2.577 9 L HA 0.263 4.591 4.340 -0.021 0.000 0.225 9 L C 0.211 177.200 176.870 0.198 0.000 1.053 9 L CA -0.065 54.861 54.840 0.144 0.000 0.866 9 L CB 0.525 42.652 42.059 0.113 0.000 1.132 9 L HN 0.034 nan 8.230 nan 0.000 0.486 10 D N 0.142 120.588 120.400 0.077 0.000 2.339 10 D HA 0.077 4.704 4.640 -0.021 0.000 0.241 10 D C 0.238 176.557 176.300 0.031 0.000 1.183 10 D CA -0.055 54.000 54.000 0.092 0.000 0.859 10 D CB 0.681 41.504 40.800 0.038 0.000 1.067 10 D HN -0.024 nan 8.370 nan 0.000 0.484 11 F N 1.913 121.871 119.950 0.012 0.000 2.692 11 F HA 0.046 4.561 4.527 -0.020 0.000 0.303 11 F C 2.312 178.121 175.800 0.015 0.000 1.114 11 F CA -0.240 57.767 58.000 0.012 0.000 1.361 11 F CB 0.289 39.293 39.000 0.006 0.000 1.063 11 F HN 0.307 nan 8.300 nan 0.000 0.550 12 S N 0.638 116.412 115.700 0.123 0.000 2.380 12 S HA -0.319 4.139 4.470 -0.021 0.000 0.229 12 S C 2.391 177.026 174.600 0.058 0.000 1.043 12 S CA 1.506 59.752 58.200 0.077 0.000 1.038 12 S CB -0.442 62.784 63.200 0.045 0.000 0.872 12 S HN 0.467 nan 8.310 nan 0.000 0.456 13 A N 0.640 123.477 122.820 0.029 0.000 2.172 13 A HA 0.013 4.320 4.320 -0.021 0.000 0.216 13 A C 1.821 179.445 177.584 0.067 0.000 1.154 13 A CA 0.958 53.010 52.037 0.024 0.000 0.701 13 A CB -0.180 18.813 19.000 -0.012 0.000 0.789 13 A HN 0.445 nan 8.150 nan 0.000 0.465 14 K N -0.414 120.052 120.400 0.110 0.000 2.358 14 K HA 0.217 4.524 4.320 -0.021 0.000 0.197 14 K C -0.486 176.246 176.600 0.219 0.000 1.025 14 K CA -0.153 56.261 56.287 0.212 0.000 1.104 14 K CB 0.726 33.365 32.500 0.233 0.000 0.855 14 K HN 0.230 nan 8.250 nan 0.000 0.531 15 V N 3.445 123.434 119.914 0.125 0.000 2.439 15 V HA 0.021 4.128 4.120 -0.021 0.000 0.271 15 V C 1.212 177.302 176.094 -0.007 0.000 1.040 15 V CA 0.226 62.562 62.300 0.061 0.000 1.002 15 V CB 0.382 32.227 31.823 0.037 0.000 1.000 15 V HN 0.273 nan 8.190 nan 0.000 0.477 16 I N 1.640 122.175 120.570 -0.058 0.000 3.941 16 I HA 0.400 4.557 4.170 -0.021 0.000 0.321 16 I C 0.604 176.622 176.117 -0.163 0.000 1.284 16 I CA 0.321 61.534 61.300 -0.145 0.000 1.226 16 I CB 0.341 38.179 38.000 -0.271 0.000 1.045 16 I HN 0.639 nan 8.210 nan 0.000 0.420 17 Q N 1.343 121.018 119.800 -0.208 0.000 2.320 17 Q HA 0.531 4.859 4.340 -0.021 0.000 0.272 17 Q C -0.181 175.704 176.000 -0.192 0.000 1.023 17 Q CA 0.079 55.717 55.803 -0.274 0.000 0.855 17 Q CB 2.147 30.525 28.738 -0.600 0.000 1.367 17 Q HN 0.499 nan 8.270 nan 0.000 0.406 18 G N 1.676 110.402 108.800 -0.123 0.000 2.632 18 G HA2 -0.129 3.818 3.960 -0.021 0.000 0.224 18 G HA3 -0.129 3.818 3.960 -0.021 0.000 0.224 18 G C -0.896 173.977 174.900 -0.045 0.000 1.341 18 G CA -0.205 44.851 45.100 -0.074 0.000 0.880 18 G HN 1.026 nan 8.290 nan 0.000 0.566 19 S N -1.497 114.187 115.700 -0.027 0.000 2.566 19 S HA 0.567 5.025 4.470 -0.021 0.000 0.273 19 S C 1.121 175.721 174.600 -0.000 0.000 1.157 19 S CA 0.132 58.326 58.200 -0.010 0.000 0.938 19 S CB 1.291 64.485 63.200 -0.009 0.000 1.087 19 S HN 1.021 nan 8.310 nan 0.000 0.474 20 L N 2.697 123.929 121.223 0.014 0.000 2.141 20 L HA -0.036 4.291 4.340 -0.021 0.000 0.209 20 L C 1.684 178.566 176.870 0.020 0.000 1.094 20 L CA 1.014 55.868 54.840 0.023 0.000 0.763 20 L CB -0.274 41.812 42.059 0.045 0.000 0.908 20 L HN 0.664 nan 8.230 nan 0.000 0.437 21 D N -0.323 120.087 120.400 0.016 0.000 2.178 21 D HA -0.140 4.487 4.640 -0.021 0.000 0.201 21 D C 2.317 178.621 176.300 0.007 0.000 0.980 21 D CA 1.748 55.756 54.000 0.013 0.000 0.842 21 D CB 0.062 40.868 40.800 0.011 0.000 0.948 21 D HN 0.372 nan 8.370 nan 0.000 0.472 22 S N -0.215 115.486 115.700 0.001 0.000 2.496 22 S HA 0.028 4.485 4.470 -0.021 0.000 0.224 22 S C 1.168 175.763 174.600 -0.008 0.000 0.996 22 S CA -0.204 57.994 58.200 -0.004 0.000 0.927 22 S CB -0.213 62.982 63.200 -0.009 0.000 0.774 22 S HN 0.093 nan 8.310 nan 0.000 0.524 23 L N 2.377 123.596 121.223 -0.007 0.000 2.461 23 L HA 0.311 4.639 4.340 -0.021 0.000 0.272 23 L C -2.254 174.611 176.870 -0.008 0.000 1.197 23 L CA -2.011 52.820 54.840 -0.016 0.000 0.836 23 L CB -0.153 41.899 42.059 -0.012 0.000 1.105 23 L HN 0.052 nan 8.230 nan 0.000 0.477 24 P HA -0.027 nan 4.420 nan 0.000 0.267 24 P C 0.236 177.554 177.300 0.030 0.000 1.200 24 P CA -0.225 62.875 63.100 0.000 0.000 0.772 24 P CB 0.483 32.173 31.700 -0.018 0.000 0.855 25 Q N 1.763 121.591 119.800 0.048 0.000 2.029 25 Q HA -0.250 4.078 4.340 -0.021 0.000 0.209 25 Q C 1.572 177.634 176.000 0.103 0.000 0.999 25 Q CA 1.890 57.732 55.803 0.064 0.000 0.857 25 Q CB -0.337 28.435 28.738 0.056 0.000 0.926 25 Q HN 0.522 nan 8.270 nan 0.000 0.415 26 E N -0.174 120.115 120.200 0.148 0.000 2.204 26 E HA -0.090 4.248 4.350 -0.021 0.000 0.194 26 E C 2.173 178.991 176.600 0.363 0.000 0.989 26 E CA 0.500 57.047 56.400 0.245 0.000 0.824 26 E CB -0.081 29.787 29.700 0.281 0.000 0.756 26 E HN 0.169 nan 8.360 nan 0.000 0.477 27 V N 1.196 121.221 119.914 0.186 0.000 2.307 27 V HA -0.199 3.909 4.120 -0.021 0.000 0.245 27 V C 2.595 178.767 176.094 0.130 0.000 1.045 27 V CA 1.586 63.906 62.300 0.035 0.000 1.024 27 V CB -0.487 31.198 31.823 -0.230 0.000 0.651 27 V HN 0.183 nan 8.190 nan 0.000 0.449 28 R N 0.428 120.979 120.500 0.085 0.000 2.094 28 R HA -0.212 4.116 4.340 -0.021 0.000 0.239 28 R C 2.435 178.791 176.300 0.094 0.000 1.137 28 R CA 1.927 58.070 56.100 0.071 0.000 0.943 28 R CB -0.217 30.117 30.300 0.057 0.000 0.850 28 R HN 0.484 nan 8.270 nan 0.000 0.433 29 K N -0.483 119.996 120.400 0.132 0.000 2.057 29 K HA -0.188 4.120 4.320 -0.021 0.000 0.207 29 K C 2.015 178.720 176.600 0.175 0.000 1.049 29 K CA 1.446 57.814 56.287 0.134 0.000 0.931 29 K CB -0.384 32.197 32.500 0.135 0.000 0.714 29 K HN 0.165 nan 8.250 nan 0.000 0.440 30 F N 2.044 122.056 119.950 0.102 0.000 2.102 30 F HA -0.203 4.312 4.527 -0.021 0.000 0.298 30 F C 2.022 177.856 175.800 0.057 0.000 1.105 30 F CA 1.062 59.130 58.000 0.114 0.000 1.239 30 F CB -0.499 38.655 39.000 0.256 0.000 0.991 30 F HN -0.298 nan 8.300 nan 0.000 0.474 31 V N 0.353 120.178 119.914 -0.149 0.000 2.261 31 V HA -0.305 3.803 4.120 -0.021 0.000 0.246 31 V C 2.418 178.354 176.094 -0.264 0.000 1.047 31 V CA 2.368 64.504 62.300 -0.273 0.000 1.015 31 V CB -0.776 30.983 31.823 -0.106 0.000 0.642 31 V HN 0.367 nan 8.190 nan 0.000 0.446 32 E N 0.011 120.122 120.200 -0.147 0.000 2.072 32 E HA -0.132 4.206 4.350 -0.021 0.000 0.191 32 E C 2.289 178.782 176.600 -0.179 0.000 0.985 32 E CA 1.149 57.455 56.400 -0.158 0.000 0.801 32 E CB -0.479 29.226 29.700 0.008 0.000 0.750 32 E HN 0.582 nan 8.360 nan 0.000 0.452 33 G N 0.816 109.563 108.800 -0.089 0.000 2.440 33 G HA2 -0.270 3.678 3.960 -0.021 0.000 0.218 33 G HA3 -0.270 3.678 3.960 -0.021 0.000 0.218 33 G C 1.495 176.334 174.900 -0.101 0.000 1.154 33 G CA 0.776 45.847 45.100 -0.048 0.000 0.767 33 G HN 0.193 nan 8.290 nan 0.000 0.552 34 N N 0.843 119.425 118.700 -0.196 0.000 2.376 34 N HA 0.021 4.749 4.740 -0.021 0.000 0.177 34 N C 2.533 177.895 175.510 -0.247 0.000 1.024 34 N CA 0.850 53.782 53.050 -0.196 0.000 0.893 34 N CB -0.097 38.212 38.487 -0.297 0.000 0.980 34 N HN 0.307 nan 8.380 nan 0.000 0.439 35 A N 1.510 124.072 122.820 -0.431 0.000 1.902 35 A HA -0.180 4.128 4.320 -0.021 0.000 0.217 35 A C 2.146 179.320 177.584 -0.684 0.000 1.181 35 A CA 1.246 52.834 52.037 -0.748 0.000 0.623 35 A CB -0.571 17.607 19.000 -1.370 0.000 0.818 35 A HN 0.291 nan 8.150 nan 0.000 0.443 36 Q N -1.124 118.415 119.800 -0.436 0.000 2.135 36 Q HA -0.156 4.172 4.340 -0.021 0.000 0.204 36 Q C 2.066 178.090 176.000 0.041 0.000 0.981 36 Q CA 1.561 57.379 55.803 0.026 0.000 0.856 36 Q CB -0.309 28.495 28.738 0.110 0.000 0.902 36 Q HN 0.659 nan 8.270 nan 0.000 0.425 37 L N -0.587 120.628 121.223 -0.015 0.000 2.049 37 L HA -0.080 4.247 4.340 -0.021 0.000 0.203 37 L C 1.929 178.809 176.870 0.017 0.000 1.074 37 L CA 1.659 56.513 54.840 0.022 0.000 0.749 37 L CB -0.441 41.648 42.059 0.050 0.000 0.907 37 L HN 0.200 nan 8.230 nan 0.000 0.439 38 C N 0.015 119.315 119.300 -0.001 0.000 2.481 38 C HA 0.112 4.560 4.460 -0.021 0.000 0.275 38 C C 0.688 175.684 174.990 0.009 0.000 1.419 38 C CA -0.402 58.629 59.018 0.020 0.000 1.773 38 C CB -0.894 26.869 27.740 0.038 0.000 1.862 38 C HN 0.689 nan 8.230 nan 0.000 0.530 39 Q N -0.586 119.225 119.800 0.018 0.000 2.453 39 Q HA -0.156 4.172 4.340 -0.021 0.000 0.330 39 Q C -2.331 173.705 176.000 0.059 0.000 1.417 39 Q CA 0.732 56.592 55.803 0.094 0.000 0.902 39 Q CB -1.787 27.002 28.738 0.086 0.000 1.154 39 Q HN 0.466 nan 8.270 nan 0.000 0.395 40 P HA 0.016 nan 4.420 nan 0.000 0.272 40 P C 0.701 178.006 177.300 0.008 0.000 1.230 40 P CA -0.044 63.055 63.100 -0.002 0.000 0.788 40 P CB 0.804 32.485 31.700 -0.032 0.000 0.949 41 E N 0.159 120.291 120.200 -0.112 0.000 2.158 41 E HA -0.092 4.246 4.350 -0.021 0.000 0.191 41 E C -0.250 176.102 176.600 -0.413 0.000 0.982 41 E CA 1.051 57.262 56.400 -0.316 0.000 0.823 41 E CB 0.122 29.524 29.700 -0.496 0.000 0.766 41 E HN 0.427 nan 8.360 nan 0.000 0.468 42 Y N -1.026 119.278 120.300 0.008 0.000 2.588 42 Y HA 0.464 5.002 4.550 -0.021 0.000 0.343 42 Y C -0.450 175.425 175.900 -0.041 0.000 1.065 42 Y CA -1.038 57.058 58.100 -0.007 0.000 1.038 42 Y CB 1.431 39.865 38.460 -0.044 0.000 1.297 42 Y HN -0.186 nan 8.280 nan 0.000 0.467 43 I N 1.539 122.214 120.570 0.175 0.000 2.418 43 I HA 0.291 4.449 4.170 -0.021 0.000 0.287 43 I C -1.135 175.012 176.117 0.050 0.000 1.008 43 I CA -0.586 60.750 61.300 0.060 0.000 1.104 43 I CB 1.707 39.739 38.000 0.054 0.000 1.264 43 I HN 0.635 nan 8.210 nan 0.000 0.438 44 H N 6.789 125.801 119.070 -0.097 0.000 2.638 44 H HA 0.533 5.077 4.556 -0.020 0.000 0.317 44 H C -0.900 174.458 175.328 0.049 0.000 1.006 44 H CA -0.530 55.494 56.048 -0.040 0.000 1.222 44 H CB 0.983 30.696 29.762 -0.082 0.000 1.419 44 H HN 0.489 nan 8.280 nan 0.000 0.489 45 I N 6.024 126.570 120.570 -0.040 0.000 2.322 45 I HA 0.062 4.220 4.170 -0.021 0.000 0.292 45 I C 0.157 176.305 176.117 0.052 0.000 1.060 45 I CA -0.455 60.866 61.300 0.034 0.000 1.309 45 I CB 0.295 38.285 38.000 -0.017 0.000 1.415 45 I HN 0.623 nan 8.210 nan 0.000 0.492 46 C N 5.295 124.739 119.300 0.240 0.000 2.653 46 C HA 0.011 4.459 4.460 -0.021 0.000 0.421 46 C C 1.514 176.578 174.990 0.123 0.000 1.334 46 C CA -0.294 58.882 59.018 0.263 0.000 1.885 46 C CB -0.277 27.611 27.740 0.246 0.000 2.645 46 C HN 0.826 nan 8.230 nan 0.000 0.601 47 D N -0.084 120.382 120.400 0.110 0.000 2.407 47 D HA 0.171 4.799 4.640 -0.021 0.000 0.208 47 D C 1.440 177.775 176.300 0.057 0.000 1.083 47 D CA 0.667 54.702 54.000 0.059 0.000 0.844 47 D CB -0.231 40.589 40.800 0.033 0.000 0.967 47 D HN 0.922 nan 8.370 nan 0.000 0.506 48 G N 0.592 109.436 108.800 0.072 0.000 2.184 48 G HA2 -0.304 3.644 3.960 -0.021 0.000 0.264 48 G HA3 -0.304 3.644 3.960 -0.021 0.000 0.264 48 G C 0.457 175.376 174.900 0.031 0.000 0.975 48 G CA 0.648 45.771 45.100 0.039 0.000 0.642 48 G HN 0.888 nan 8.290 nan 0.000 0.536 49 S N -0.541 115.195 115.700 0.059 0.000 2.593 49 S HA 0.463 4.921 4.470 -0.021 0.000 0.269 49 S C 1.097 175.753 174.600 0.093 0.000 1.334 49 S CA 0.554 58.792 58.200 0.063 0.000 1.015 49 S CB 1.538 64.777 63.200 0.065 0.000 0.912 49 S HN 0.401 nan 8.310 nan 0.000 0.541 50 E N 1.115 121.371 120.200 0.094 0.000 2.106 50 E HA -0.156 4.181 4.350 -0.021 0.000 0.192 50 E C 1.808 178.506 176.600 0.164 0.000 0.984 50 E CA 1.491 57.980 56.400 0.149 0.000 0.806 50 E CB -0.141 29.631 29.700 0.121 0.000 0.750 50 E HN 0.798 nan 8.360 nan 0.000 0.458 51 E N 1.104 121.373 120.200 0.114 0.000 2.038 51 E HA -0.242 4.095 4.350 -0.021 0.000 0.195 51 E C 1.947 178.609 176.600 0.104 0.000 1.000 51 E CA 1.370 57.828 56.400 0.096 0.000 0.803 51 E CB -0.172 29.572 29.700 0.073 0.000 0.750 51 E HN 0.293 nan 8.360 nan 0.000 0.448 52 E N -0.257 120.017 120.200 0.123 0.000 2.085 52 E HA -0.280 4.058 4.350 -0.021 0.000 0.194 52 E C 1.971 178.650 176.600 0.132 0.000 0.994 52 E CA 1.072 57.558 56.400 0.143 0.000 0.801 52 E CB -0.224 29.584 29.700 0.181 0.000 0.743 52 E HN 0.353 nan 8.360 nan 0.000 0.453 53 Y N 0.720 121.021 120.300 0.002 0.000 2.114 53 Y HA -0.062 4.475 4.550 -0.021 0.000 0.284 53 Y C 2.252 178.115 175.900 -0.061 0.000 1.143 53 Y CA 2.088 60.162 58.100 -0.043 0.000 1.135 53 Y CB -0.897 37.549 38.460 -0.023 0.000 0.980 53 Y HN 0.107 nan 8.280 nan 0.000 0.499 54 G N -0.145 108.620 108.800 -0.059 0.000 2.418 54 G HA2 -0.226 3.722 3.960 -0.021 0.000 0.217 54 G HA3 -0.226 3.722 3.960 -0.021 0.000 0.217 54 G C 1.821 176.651 174.900 -0.116 0.000 1.158 54 G CA 0.751 45.777 45.100 -0.122 0.000 0.771 54 G HN 0.355 nan 8.290 nan 0.000 0.545 55 R N -0.826 119.650 120.500 -0.041 0.000 2.092 55 R HA 0.038 4.365 4.340 -0.021 0.000 0.231 55 R C 2.415 178.692 176.300 -0.039 0.000 1.119 55 R CA 0.837 56.929 56.100 -0.013 0.000 0.970 55 R CB -0.420 29.895 30.300 0.025 0.000 0.864 55 R HN 0.331 nan 8.270 nan 0.000 0.440 56 L N 0.960 122.128 121.223 -0.091 0.000 2.056 56 L HA -0.089 4.239 4.340 -0.021 0.000 0.207 56 L C 1.956 178.694 176.870 -0.220 0.000 1.078 56 L CA 1.512 56.288 54.840 -0.107 0.000 0.749 56 L CB -0.363 41.601 42.059 -0.159 0.000 0.901 56 L HN 0.117 nan 8.230 nan 0.000 0.433 57 L N -0.869 120.075 121.223 -0.465 0.000 2.017 57 L HA -0.204 4.124 4.340 -0.021 0.000 0.208 57 L C 2.652 179.178 176.870 -0.572 0.000 1.073 57 L CA 1.300 55.655 54.840 -0.809 0.000 0.745 57 L CB -0.919 40.253 42.059 -1.479 0.000 0.894 57 L HN 0.334 nan 8.230 nan 0.000 0.432 58 A N -1.036 121.616 122.820 -0.279 0.000 1.908 58 A HA -0.299 4.009 4.320 -0.021 0.000 0.218 58 A C 2.273 179.878 177.584 0.034 0.000 1.181 58 A CA 1.906 53.930 52.037 -0.023 0.000 0.627 58 A CB -1.022 18.011 19.000 0.055 0.000 0.818 58 A HN 0.578 nan 8.150 nan 0.000 0.445 59 H N -0.773 118.253 119.070 -0.073 0.000 2.321 59 H HA -0.080 4.464 4.556 -0.020 0.000 0.300 59 H C 2.052 177.366 175.328 -0.024 0.000 1.087 59 H CA 1.839 57.869 56.048 -0.030 0.000 1.319 59 H CB -0.146 29.602 29.762 -0.024 0.000 1.379 59 H HN 0.476 nan 8.280 nan 0.000 0.501 60 M N 0.463 119.929 119.600 -0.223 0.000 2.159 60 M HA -0.206 4.262 4.480 -0.021 0.000 0.263 60 M C 2.647 178.887 176.300 -0.100 0.000 1.063 60 M CA 1.624 56.787 55.300 -0.228 0.000 1.110 60 M CB -0.247 32.253 32.600 -0.167 0.000 1.374 60 M HN 0.395 nan 8.290 nan 0.000 0.411 61 Q N 1.118 120.897 119.800 -0.034 0.000 2.020 61 Q HA -0.238 4.090 4.340 -0.021 0.000 0.202 61 Q C 1.836 177.877 176.000 0.069 0.000 0.982 61 Q CA 2.100 57.964 55.803 0.101 0.000 0.838 61 Q CB -0.109 28.774 28.738 0.243 0.000 0.899 61 Q HN 0.692 nan 8.270 nan 0.000 0.423 62 E N -0.379 119.849 120.200 0.047 0.000 2.265 62 E HA -0.199 4.138 4.350 -0.021 0.000 0.196 62 E C 1.265 177.874 176.600 0.016 0.000 0.996 62 E CA 1.126 57.556 56.400 0.051 0.000 0.832 62 E CB -0.098 29.651 29.700 0.083 0.000 0.756 62 E HN 0.441 nan 8.360 nan 0.000 0.491 63 E N 0.087 120.255 120.200 -0.053 0.000 2.478 63 E HA 0.045 4.383 4.350 -0.021 0.000 0.194 63 E C 0.906 177.495 176.600 -0.018 0.000 1.045 63 E CA 0.382 56.741 56.400 -0.070 0.000 0.868 63 E CB 0.502 30.078 29.700 -0.207 0.000 0.885 63 E HN 0.550 nan 8.360 nan 0.000 0.505 64 G N 0.990 109.799 108.800 0.015 0.000 2.179 64 G HA2 -0.310 3.638 3.960 -0.021 0.000 0.260 64 G HA3 -0.310 3.638 3.960 -0.021 0.000 0.260 64 G C 1.115 176.059 174.900 0.072 0.000 0.977 64 G CA 0.529 45.659 45.100 0.050 0.000 0.641 64 G HN 0.243 nan 8.290 nan 0.000 0.533 65 V N 0.689 120.634 119.914 0.051 0.000 2.453 65 V HA 0.187 4.295 4.120 -0.021 0.000 0.247 65 V C 1.603 177.802 176.094 0.175 0.000 1.048 65 V CA 2.161 64.518 62.300 0.095 0.000 1.049 65 V CB -0.467 31.369 31.823 0.022 0.000 0.672 65 V HN 0.814 nan 8.190 nan 0.000 0.457 66 I N -2.810 117.858 120.570 0.163 0.000 3.145 66 I HA 0.668 4.825 4.170 -0.021 0.000 0.313 66 I C -0.547 175.737 176.117 0.278 0.000 1.122 66 I CA -1.247 60.204 61.300 0.251 0.000 0.987 66 I CB 2.287 40.450 38.000 0.272 0.000 1.236 66 I HN -0.212 nan 8.210 nan 0.000 0.453 67 R N 1.587 122.290 120.500 0.339 0.000 2.670 67 R HA 0.466 4.794 4.340 -0.021 0.000 0.289 67 R C -0.979 175.536 176.300 0.358 0.000 0.965 67 R CA -1.033 55.247 56.100 0.299 0.000 0.899 67 R CB 2.493 32.900 30.300 0.179 0.000 1.173 67 R HN 0.557 nan 8.270 nan 0.000 0.456 68 K N 2.499 122.991 120.400 0.153 0.000 2.298 68 K HA 0.189 4.497 4.320 -0.021 0.000 0.280 68 K C -0.670 175.798 176.600 -0.220 0.000 1.032 68 K CA -0.200 55.857 56.287 -0.382 0.000 0.958 68 K CB 0.559 32.682 32.500 -0.629 0.000 0.978 68 K HN 0.420 nan 8.250 nan 0.000 0.472 69 L N 6.051 127.124 121.223 -0.250 0.000 2.268 69 L HA 0.180 4.507 4.340 -0.021 0.000 0.289 69 L C 1.109 177.838 176.870 -0.235 0.000 1.064 69 L CA -0.195 54.560 54.840 -0.140 0.000 0.824 69 L CB 0.925 43.013 42.059 0.048 0.000 1.202 69 L HN 0.686 nan 8.230 nan 0.000 0.433 70 K N 1.706 121.964 120.400 -0.237 0.000 2.211 70 K HA -0.125 4.182 4.320 -0.021 0.000 0.203 70 K C 1.830 178.270 176.600 -0.268 0.000 1.050 70 K CA 0.924 57.078 56.287 -0.222 0.000 0.945 70 K CB 0.140 32.541 32.500 -0.164 0.000 0.732 70 K HN 0.413 nan 8.250 nan 0.000 0.451 71 K N 0.049 120.181 120.400 -0.447 0.000 2.211 71 K HA -0.087 4.221 4.320 -0.021 0.000 0.203 71 K C -0.044 176.263 176.600 -0.488 0.000 1.050 71 K CA 1.064 57.001 56.287 -0.584 0.000 0.945 71 K CB 0.207 32.134 32.500 -0.955 0.000 0.732 71 K HN -0.017 nan 8.250 nan 0.000 0.451 72 Y N -0.133 120.132 120.300 -0.059 0.000 2.631 72 Y HA 0.211 4.749 4.550 -0.021 0.000 0.328 72 Y C -0.183 175.694 175.900 -0.039 0.000 1.118 72 Y CA -2.318 55.765 58.100 -0.027 0.000 1.206 72 Y CB 0.397 38.869 38.460 0.020 0.000 1.337 72 Y HN -0.144 nan 8.280 nan 0.000 0.515 73 D N 1.288 121.799 120.400 0.184 0.000 2.339 73 D HA 0.049 4.677 4.640 -0.021 0.000 0.241 73 D C 0.179 176.543 176.300 0.107 0.000 1.183 73 D CA 0.336 54.397 54.000 0.102 0.000 0.859 73 D CB -0.274 40.584 40.800 0.096 0.000 1.067 73 D HN 0.667 nan 8.370 nan 0.000 0.484 74 N N 2.934 121.662 118.700 0.047 0.000 2.725 74 N HA -0.216 4.512 4.740 -0.021 0.000 0.251 74 N C -1.144 174.427 175.510 0.102 0.000 1.031 74 N CA 0.095 53.204 53.050 0.099 0.000 0.720 74 N CB -1.016 37.624 38.487 0.255 0.000 0.930 74 N HN 0.305 nan 8.380 nan 0.000 0.543 75 C N 0.391 119.625 119.300 -0.111 0.000 2.435 75 C HA 0.720 5.168 4.460 -0.021 0.000 0.333 75 C C -0.151 174.714 174.990 -0.207 0.000 1.202 75 C CA -0.494 58.580 59.018 0.092 0.000 1.830 75 C CB 0.500 28.470 27.740 0.383 0.000 2.326 75 C HN 0.484 nan 8.230 nan 0.000 0.507 76 W N 1.756 123.264 121.300 0.347 0.000 3.033 76 W HA 0.690 5.337 4.660 -0.021 0.000 0.336 76 W C -0.925 175.822 176.519 0.379 0.000 1.173 76 W CA -0.686 56.830 57.345 0.284 0.000 1.185 76 W CB 1.078 30.648 29.460 0.184 0.000 1.425 76 W HN 0.340 nan 8.180 nan 0.000 0.536 77 L N 2.656 124.204 121.223 0.541 0.000 2.376 77 L HA 0.905 5.233 4.340 -0.021 0.000 0.275 77 L C -0.728 176.373 176.870 0.386 0.000 0.987 77 L CA -0.749 54.359 54.840 0.447 0.000 0.828 77 L CB 1.227 43.476 42.059 0.316 0.000 1.249 77 L HN 0.517 nan 8.230 nan 0.000 0.409 78 A N 6.026 129.073 122.820 0.378 0.000 2.317 78 A HA 0.817 5.125 4.320 -0.021 0.000 0.327 78 A C -1.266 176.404 177.584 0.144 0.000 1.178 78 A CA -0.552 51.661 52.037 0.294 0.000 0.817 78 A CB 0.794 20.028 19.000 0.390 0.000 1.189 78 A HN 0.710 nan 8.150 nan 0.000 0.489 79 L N 2.675 123.950 121.223 0.087 0.000 2.325 79 L HA 0.491 4.818 4.340 -0.021 0.000 0.281 79 L C 0.741 177.499 176.870 -0.187 0.000 1.004 79 L CA -0.637 54.214 54.840 0.017 0.000 0.823 79 L CB 1.924 44.034 42.059 0.086 0.000 1.236 79 L HN 0.914 nan 8.230 nan 0.000 0.415 80 T N -2.106 112.176 114.554 -0.453 0.000 2.881 80 T HA 0.178 4.516 4.350 -0.021 0.000 0.278 80 T C 0.019 174.505 174.700 -0.357 0.000 0.982 80 T CA -0.822 60.678 62.100 -1.001 0.000 0.989 80 T CB 1.637 69.631 68.868 -1.457 0.000 1.058 80 T HN 0.494 nan 8.240 nan 0.000 0.529 81 D N 1.961 122.196 120.400 -0.274 0.000 2.493 81 D HA 0.064 4.692 4.640 -0.021 0.000 0.240 81 D C -1.113 175.186 176.300 -0.002 0.000 1.142 81 D CA -1.711 52.289 54.000 -0.000 0.000 0.872 81 D CB 1.293 42.204 40.800 0.185 0.000 1.173 81 D HN 0.318 nan 8.370 nan 0.000 0.467 82 P HA -0.094 nan 4.420 nan 0.000 0.228 82 P C 0.837 178.202 177.300 0.109 0.000 1.151 82 P CA 0.786 64.001 63.100 0.191 0.000 0.770 82 P CB 0.236 32.032 31.700 0.160 0.000 0.786 83 R N -0.577 119.964 120.500 0.069 0.000 2.275 83 R HA 0.035 4.363 4.340 -0.021 0.000 0.199 83 R C 0.389 176.713 176.300 0.040 0.000 0.989 83 R CA 0.451 56.585 56.100 0.057 0.000 1.016 83 R CB -0.114 30.226 30.300 0.066 0.000 0.918 83 R HN 0.070 nan 8.270 nan 0.000 0.473 84 D N 0.284 120.699 120.400 0.024 0.000 2.441 84 D HA 0.072 4.699 4.640 -0.021 0.000 0.287 84 D C 0.406 176.642 176.300 -0.107 0.000 1.198 84 D CA -0.268 53.760 54.000 0.048 0.000 0.894 84 D CB 1.130 42.091 40.800 0.269 0.000 1.070 84 D HN -0.029 nan 8.370 nan 0.000 0.499 85 V N -0.166 119.593 119.914 -0.259 0.000 3.451 85 V HA 0.837 4.945 4.120 -0.021 0.000 0.288 85 V C 0.547 176.150 176.094 -0.819 0.000 1.502 85 V CA 0.465 62.446 62.300 -0.532 0.000 1.026 85 V CB -0.027 31.324 31.823 -0.787 0.000 0.840 85 V HN 0.372 nan 8.190 nan 0.000 0.437 86 A N 0.131 122.417 122.820 -0.890 0.000 2.493 86 A HA 0.750 5.058 4.320 -0.021 0.000 0.300 86 A C -0.642 176.547 177.584 -0.657 0.000 1.152 86 A CA -1.080 50.256 52.037 -1.169 0.000 0.643 86 A CB 0.873 19.586 19.000 -0.478 0.000 1.316 86 A HN 0.231 nan 8.150 nan 0.000 0.469 87 R N -0.471 119.885 120.500 -0.240 0.000 2.694 87 R HA 0.439 4.766 4.340 -0.021 0.000 0.268 87 R C -0.982 175.301 176.300 -0.028 0.000 1.061 87 R CA 0.369 56.505 56.100 0.060 0.000 1.133 87 R CB 0.205 30.610 30.300 0.175 0.000 1.020 87 R HN 0.505 nan 8.270 nan 0.000 0.475 88 I N 2.108 122.693 120.570 0.026 0.000 2.437 88 I HA 0.107 4.265 4.170 -0.021 0.000 0.279 88 I C 0.680 176.805 176.117 0.013 0.000 1.028 88 I CA -0.189 61.104 61.300 -0.012 0.000 1.142 88 I CB 1.671 39.682 38.000 0.018 0.000 1.266 88 I HN 0.644 nan 8.210 nan 0.000 0.461 89 E N 2.208 122.385 120.200 -0.037 0.000 2.153 89 E HA -0.178 4.160 4.350 -0.021 0.000 0.194 89 E C 2.030 178.653 176.600 0.038 0.000 0.988 89 E CA 1.582 57.981 56.400 -0.001 0.000 0.811 89 E CB 0.182 29.882 29.700 0.001 0.000 0.746 89 E HN 0.768 nan 8.360 nan 0.000 0.466 90 S N 0.373 116.089 115.700 0.027 0.000 2.515 90 S HA -0.054 4.404 4.470 -0.021 0.000 0.231 90 S C 1.436 176.080 174.600 0.072 0.000 0.987 90 S CA 0.707 58.939 58.200 0.053 0.000 0.936 90 S CB 0.066 63.289 63.200 0.039 0.000 0.766 90 S HN 0.065 nan 8.310 nan 0.000 0.528 91 K N 0.917 121.366 120.400 0.082 0.000 2.478 91 K HA 0.224 4.531 4.320 -0.021 0.000 0.205 91 K C -0.748 175.940 176.600 0.147 0.000 1.033 91 K CA -0.038 56.316 56.287 0.111 0.000 1.091 91 K CB 1.040 33.606 32.500 0.110 0.000 0.844 91 K HN 0.177 nan 8.250 nan 0.000 0.507 92 T N 1.895 116.536 114.554 0.146 0.000 2.821 92 T HA 0.293 4.630 4.350 -0.021 0.000 0.307 92 T C -0.371 174.448 174.700 0.198 0.000 1.034 92 T CA -0.661 61.561 62.100 0.204 0.000 0.953 92 T CB 1.039 70.024 68.868 0.195 0.000 0.968 92 T HN -0.003 nan 8.240 nan 0.000 0.462 93 V N 1.719 121.773 119.914 0.234 0.000 2.815 93 V HA 0.773 4.881 4.120 -0.021 0.000 0.314 93 V C -0.626 175.606 176.094 0.229 0.000 1.064 93 V CA -1.188 61.218 62.300 0.175 0.000 0.952 93 V CB 1.792 33.673 31.823 0.098 0.000 1.020 93 V HN 0.755 nan 8.190 nan 0.000 0.439 94 I N 3.060 123.720 120.570 0.149 0.000 2.509 94 I HA 0.516 4.674 4.170 -0.021 0.000 0.293 94 I C -1.187 174.966 176.117 0.061 0.000 1.020 94 I CA -0.640 60.744 61.300 0.140 0.000 1.088 94 I CB 2.151 40.242 38.000 0.153 0.000 1.267 94 I HN 0.497 nan 8.210 nan 0.000 0.430 95 I N 5.118 125.680 120.570 -0.013 0.000 2.339 95 I HA 0.400 4.557 4.170 -0.021 0.000 0.290 95 I C 0.220 176.392 176.117 0.091 0.000 0.994 95 I CA 0.136 61.390 61.300 -0.077 0.000 1.191 95 I CB 1.667 39.532 38.000 -0.225 0.000 1.343 95 I HN 0.616 nan 8.210 nan 0.000 0.458 96 T N 1.441 116.170 114.554 0.290 0.000 2.883 96 T HA 0.299 4.637 4.350 -0.021 0.000 0.301 96 T C 0.426 175.378 174.700 0.420 0.000 1.158 96 T CA -0.751 61.538 62.100 0.315 0.000 1.007 96 T CB 1.877 70.916 68.868 0.285 0.000 1.186 96 T HN 0.411 nan 8.240 nan 0.000 0.499 97 Q N 0.219 120.161 119.800 0.237 0.000 2.061 97 Q HA -0.047 4.281 4.340 -0.021 0.000 0.204 97 Q C 0.063 176.199 176.000 0.226 0.000 0.984 97 Q CA 1.585 57.513 55.803 0.208 0.000 0.846 97 Q CB 0.089 28.891 28.738 0.106 0.000 0.902 97 Q HN 0.670 nan 8.270 nan 0.000 0.421 98 E N 0.349 120.605 120.200 0.094 0.000 2.166 98 E HA 0.064 4.401 4.350 -0.021 0.000 0.275 98 E C 0.299 176.665 176.600 -0.390 0.000 0.941 98 E CA -0.221 56.113 56.400 -0.110 0.000 0.784 98 E CB 1.526 31.167 29.700 -0.099 0.000 1.115 98 E HN 0.254 nan 8.360 nan 0.000 0.399 99 Q N 3.080 122.271 119.800 -1.015 0.000 2.135 99 Q HA -0.197 4.130 4.340 -0.021 0.000 0.204 99 Q C 1.765 177.390 176.000 -0.626 0.000 0.981 99 Q CA 1.478 56.334 55.803 -1.578 0.000 0.856 99 Q CB 0.154 27.876 28.738 -1.694 0.000 0.902 99 Q HN 0.375 nan 8.270 nan 0.000 0.425 100 R N -0.064 120.204 120.500 -0.387 0.000 2.189 100 R HA -0.109 4.218 4.340 -0.021 0.000 0.223 100 R C 1.029 177.263 176.300 -0.111 0.000 1.092 100 R CA 1.287 57.265 56.100 -0.204 0.000 0.989 100 R CB 0.175 30.382 30.300 -0.155 0.000 0.876 100 R HN 0.336 nan 8.270 nan 0.000 0.457 101 D N -0.946 119.398 120.400 -0.093 0.000 2.224 101 D HA -0.079 4.548 4.640 -0.021 0.000 0.205 101 D C 1.247 177.587 176.300 0.067 0.000 0.965 101 D CA 1.237 55.240 54.000 0.004 0.000 0.852 101 D CB 0.202 41.014 40.800 0.020 0.000 0.947 101 D HN 0.196 nan 8.370 nan 0.000 0.494 102 T N -0.283 114.290 114.554 0.031 0.000 2.983 102 T HA 0.098 4.436 4.350 -0.021 0.000 0.250 102 T C 0.882 175.617 174.700 0.059 0.000 1.037 102 T CA 0.351 62.519 62.100 0.113 0.000 1.142 102 T CB 0.673 69.688 68.868 0.245 0.000 0.876 102 T HN 0.010 nan 8.240 nan 0.000 0.455 103 V N -0.859 119.048 119.914 -0.011 0.000 3.007 103 V HA 0.643 4.751 4.120 -0.021 0.000 0.311 103 V C -3.283 172.767 176.094 -0.072 0.000 1.120 103 V CA -3.326 58.955 62.300 -0.030 0.000 0.980 103 V CB 1.884 33.709 31.823 0.004 0.000 1.033 103 V HN -0.144 nan 8.190 nan 0.000 0.429 104 P HA 0.278 nan 4.420 nan 0.000 0.269 104 P C -0.461 176.788 177.300 -0.085 0.000 1.209 104 P CA -0.136 62.916 63.100 -0.081 0.000 0.776 104 P CB 0.293 31.945 31.700 -0.079 0.000 0.876 105 I N 4.164 124.680 120.570 -0.091 0.000 2.421 105 I HA 0.130 4.287 4.170 -0.021 0.000 0.291 105 I C -1.912 174.162 176.117 -0.072 0.000 1.089 105 I CA -2.649 58.600 61.300 -0.085 0.000 1.354 105 I CB -0.144 37.801 38.000 -0.091 0.000 1.413 105 I HN 0.154 nan 8.210 nan 0.000 0.513 106 P HA 0.190 nan 4.420 nan 0.000 0.276 106 P C 0.412 177.681 177.300 -0.052 0.000 1.230 106 P CA -0.440 62.620 63.100 -0.066 0.000 0.776 106 P CB 1.222 32.890 31.700 -0.055 0.000 0.888 107 K N 1.428 121.794 120.400 -0.057 0.000 2.103 107 K HA -0.120 4.188 4.320 -0.021 0.000 0.207 107 K C 2.006 178.589 176.600 -0.029 0.000 1.048 107 K CA 2.223 58.485 56.287 -0.042 0.000 0.930 107 K CB -0.332 32.142 32.500 -0.043 0.000 0.716 107 K HN 0.562 nan 8.250 nan 0.000 0.444 108 S N -1.008 114.674 115.700 -0.030 0.000 2.489 108 S HA 0.046 4.503 4.470 -0.021 0.000 0.228 108 S C 1.552 176.147 174.600 -0.007 0.000 0.995 108 S CA 0.738 58.929 58.200 -0.016 0.000 0.934 108 S CB 0.276 63.468 63.200 -0.013 0.000 0.771 108 S HN 0.478 nan 8.310 nan 0.000 0.522 109 G N 0.130 108.924 108.800 -0.010 0.000 2.213 109 G HA2 -0.197 3.751 3.960 -0.021 0.000 0.236 109 G HA3 -0.197 3.751 3.960 -0.021 0.000 0.236 109 G C -0.145 174.764 174.900 0.015 0.000 0.991 109 G CA 0.017 45.118 45.100 0.003 0.000 0.629 109 G HN 0.570 nan 8.290 nan 0.000 0.517 110 Q N 0.807 120.614 119.800 0.012 0.000 2.341 110 Q HA 0.550 4.878 4.340 -0.021 0.000 0.268 110 Q C -0.611 175.398 176.000 0.015 0.000 1.013 110 Q CA -0.222 55.596 55.803 0.025 0.000 0.798 110 Q CB 1.881 30.637 28.738 0.031 0.000 1.253 110 Q HN 0.201 nan 8.270 nan 0.000 0.457 111 S N 2.186 117.901 115.700 0.024 0.000 2.499 111 S HA 0.096 4.554 4.470 -0.021 0.000 0.275 111 S C 0.548 175.163 174.600 0.025 0.000 1.257 111 S CA -0.112 58.095 58.200 0.011 0.000 1.050 111 S CB 0.548 63.760 63.200 0.020 0.000 0.937 111 S HN 0.573 nan 8.310 nan 0.000 0.490 112 Q N 3.969 123.778 119.800 0.014 0.000 2.246 112 Q HA 0.292 4.620 4.340 -0.021 0.000 0.202 112 Q C 0.374 176.392 176.000 0.030 0.000 0.883 112 Q CA 0.165 55.991 55.803 0.039 0.000 0.952 112 Q CB 0.200 28.992 28.738 0.089 0.000 1.078 112 Q HN 0.671 nan 8.270 nan 0.000 0.493 113 L N -0.607 120.625 121.223 0.015 0.000 3.069 113 L HA 0.416 4.743 4.340 -0.021 0.000 0.271 113 L C 0.502 177.419 176.870 0.079 0.000 1.201 113 L CA -0.363 54.489 54.840 0.021 0.000 1.015 113 L CB 1.042 43.060 42.059 -0.069 0.000 1.371 113 L HN 0.196 nan 8.230 nan 0.000 0.574 114 G N 0.334 109.173 108.800 0.065 0.000 2.369 114 G HA2 0.101 4.049 3.960 -0.021 0.000 0.307 114 G HA3 0.101 4.049 3.960 -0.021 0.000 0.307 114 G C -1.743 173.219 174.900 0.103 0.000 1.327 114 G CA -0.942 44.207 45.100 0.082 0.000 0.963 114 G HN -0.024 nan 8.290 nan 0.000 0.590 115 R N -0.829 119.749 120.500 0.129 0.000 2.532 115 R HA 0.553 4.881 4.340 -0.021 0.000 0.297 115 R C -1.462 174.974 176.300 0.227 0.000 0.984 115 R CA -0.796 55.401 56.100 0.162 0.000 0.884 115 R CB 1.670 32.045 30.300 0.125 0.000 1.182 115 R HN 0.703 nan 8.270 nan 0.000 0.442 116 W N 6.135 127.468 121.300 0.056 0.000 2.551 116 W HA 0.531 5.178 4.660 -0.022 0.000 0.330 116 W C -1.316 175.243 176.519 0.067 0.000 1.063 116 W CA -0.892 56.487 57.345 0.057 0.000 1.222 116 W CB 1.365 30.852 29.460 0.044 0.000 1.349 116 W HN 0.429 nan 8.180 nan 0.000 0.536 117 M N 5.858 124.987 119.600 -0.786 0.000 2.326 117 M HA 0.325 4.792 4.480 -0.021 0.000 0.292 117 M C -0.259 175.246 176.300 -1.325 0.000 1.081 117 M CA -0.565 54.214 55.300 -0.868 0.000 0.919 117 M CB 1.692 34.114 32.600 -0.297 0.000 1.634 117 M HN 0.561 nan 8.290 nan 0.000 0.451 118 S N 2.005 116.923 115.700 -1.303 0.000 2.573 118 S HA 0.047 4.505 4.470 -0.021 0.000 0.277 118 S C 0.743 175.194 174.600 -0.247 0.000 1.346 118 S CA 0.145 57.929 58.200 -0.693 0.000 1.034 118 S CB 1.206 64.208 63.200 -0.331 0.000 0.879 118 S HN 0.900 nan 8.310 nan 0.000 0.528 119 E N 1.460 121.618 120.200 -0.071 0.000 2.153 119 E HA -0.192 4.145 4.350 -0.021 0.000 0.194 119 E C 1.526 178.154 176.600 0.048 0.000 0.988 119 E CA 1.910 58.326 56.400 0.027 0.000 0.811 119 E CB -0.352 29.375 29.700 0.044 0.000 0.746 119 E HN 0.848 nan 8.360 nan 0.000 0.466 120 E N 0.388 120.597 120.200 0.015 0.000 2.031 120 E HA -0.183 4.154 4.350 -0.021 0.000 0.193 120 E C 1.815 178.414 176.600 -0.001 0.000 0.994 120 E CA 1.581 57.988 56.400 0.010 0.000 0.800 120 E CB -0.156 29.552 29.700 0.013 0.000 0.752 120 E HN 0.334 nan 8.360 nan 0.000 0.447 121 D N -0.096 120.290 120.400 -0.023 0.000 2.117 121 D HA -0.157 4.470 4.640 -0.021 0.000 0.197 121 D C 1.625 177.938 176.300 0.021 0.000 0.987 121 D CA 0.707 54.694 54.000 -0.022 0.000 0.829 121 D CB -0.355 40.404 40.800 -0.069 0.000 0.961 121 D HN 0.087 nan 8.370 nan 0.000 0.460 122 F N 1.820 121.719 119.950 -0.086 0.000 2.126 122 F HA -0.156 4.358 4.527 -0.021 0.000 0.299 122 F C 2.206 178.018 175.800 0.021 0.000 1.096 122 F CA 1.550 59.527 58.000 -0.037 0.000 1.255 122 F CB -0.185 38.774 39.000 -0.068 0.000 0.997 122 F HN -0.076 nan 8.300 nan 0.000 0.479 123 E N 0.382 120.496 120.200 -0.144 0.000 2.070 123 E HA -0.284 4.054 4.350 -0.021 0.000 0.197 123 E C 2.202 178.721 176.600 -0.136 0.000 1.004 123 E CA 1.722 58.009 56.400 -0.187 0.000 0.805 123 E CB -0.113 29.552 29.700 -0.060 0.000 0.744 123 E HN 0.472 nan 8.360 nan 0.000 0.451 124 K N -0.011 120.332 120.400 -0.094 0.000 2.026 124 K HA -0.132 4.175 4.320 -0.021 0.000 0.208 124 K C 2.204 178.740 176.600 -0.106 0.000 1.048 124 K CA 1.177 57.420 56.287 -0.073 0.000 0.929 124 K CB -0.207 32.266 32.500 -0.045 0.000 0.713 124 K HN 0.132 nan 8.250 nan 0.000 0.439 125 A N 0.934 123.677 122.820 -0.128 0.000 1.940 125 A HA -0.199 4.109 4.320 -0.021 0.000 0.219 125 A C 2.017 179.477 177.584 -0.207 0.000 1.176 125 A CA 1.342 53.298 52.037 -0.135 0.000 0.631 125 A CB -0.689 18.283 19.000 -0.047 0.000 0.814 125 A HN 0.377 nan 8.150 nan 0.000 0.446 126 F N 1.344 120.984 119.950 -0.517 0.000 2.113 126 F HA -0.149 4.365 4.527 -0.021 0.000 0.297 126 F C 1.970 177.647 175.800 -0.205 0.000 1.103 126 F CA 1.924 59.658 58.000 -0.443 0.000 1.248 126 F CB -0.196 38.300 39.000 -0.840 0.000 0.999 126 F HN 0.203 nan 8.300 nan 0.000 0.475 127 N N 0.772 119.426 118.700 -0.077 0.000 2.289 127 N HA -0.108 4.620 4.740 -0.021 0.000 0.184 127 N C 1.633 177.034 175.510 -0.181 0.000 1.016 127 N CA 1.212 54.199 53.050 -0.106 0.000 0.872 127 N CB -0.638 37.834 38.487 -0.024 0.000 0.973 127 N HN 0.395 nan 8.380 nan 0.000 0.433 128 A N -0.035 122.664 122.820 -0.203 0.000 2.251 128 A HA 0.165 4.473 4.320 -0.021 0.000 0.209 128 A C 1.913 179.296 177.584 -0.334 0.000 1.187 128 A CA 0.297 52.210 52.037 -0.207 0.000 0.823 128 A CB 0.122 19.032 19.000 -0.150 0.000 0.846 128 A HN 0.161 nan 8.150 nan 0.000 0.486 129 R N -2.869 117.310 120.500 -0.534 0.000 2.610 129 R HA 0.303 4.630 4.340 -0.021 0.000 0.171 129 R C 1.208 176.941 176.300 -0.945 0.000 0.892 129 R CA 0.398 55.864 56.100 -1.055 0.000 1.086 129 R CB -0.169 29.039 30.300 -1.820 0.000 1.320 129 R HN 0.372 nan 8.270 nan 0.000 0.582 130 F N 1.955 121.420 119.950 -0.808 0.000 2.234 130 F HA 0.109 4.623 4.527 -0.021 0.000 0.296 130 F C -1.348 174.264 175.800 -0.313 0.000 1.089 130 F CA -0.134 57.540 58.000 -0.543 0.000 1.343 130 F CB -0.896 37.565 39.000 -0.898 0.000 1.040 130 F HN -0.179 nan 8.300 nan 0.000 0.498 131 P HA 0.086 nan 4.420 nan 0.000 0.258 131 P C 0.691 177.963 177.300 -0.047 0.000 1.187 131 P CA 1.582 64.640 63.100 -0.071 0.000 0.767 131 P CB 0.128 31.784 31.700 -0.073 0.000 0.770 132 G N 3.071 111.863 108.800 -0.014 0.000 2.184 132 G HA2 -0.397 3.550 3.960 -0.021 0.000 0.264 132 G HA3 -0.397 3.550 3.960 -0.021 0.000 0.264 132 G C 1.201 176.094 174.900 -0.012 0.000 0.975 132 G CA 0.275 45.370 45.100 -0.009 0.000 0.642 132 G HN 0.683 nan 8.290 nan 0.000 0.536 133 C N -0.918 118.378 119.300 -0.006 0.000 2.419 133 C HA 0.405 4.853 4.460 -0.021 0.000 0.283 133 C C 2.337 177.305 174.990 -0.037 0.000 1.373 133 C CA 1.528 60.542 59.018 -0.006 0.000 1.781 133 C CB -0.715 27.054 27.740 0.050 0.000 1.886 133 C HN 0.495 nan 8.230 nan 0.000 0.520 134 M N -0.007 119.581 119.600 -0.020 0.000 2.404 134 M HA 0.210 4.678 4.480 -0.021 0.000 0.271 134 M C 0.415 176.695 176.300 -0.033 0.000 1.128 134 M CA -0.220 55.061 55.300 -0.031 0.000 0.982 134 M CB -0.060 32.529 32.600 -0.018 0.000 1.445 134 M HN 0.070 nan 8.290 nan 0.000 0.495 135 K N 1.407 121.790 120.400 -0.029 0.000 2.466 135 K HA 0.104 4.412 4.320 -0.021 0.000 0.278 135 K C 1.085 177.657 176.600 -0.046 0.000 1.048 135 K CA 1.514 57.782 56.287 -0.033 0.000 1.088 135 K CB -0.136 32.347 32.500 -0.027 0.000 0.884 135 K HN 0.462 nan 8.250 nan 0.000 0.478 136 G N 3.322 112.082 108.800 -0.066 0.000 2.179 136 G HA2 -0.285 3.662 3.960 -0.021 0.000 0.260 136 G HA3 -0.285 3.662 3.960 -0.021 0.000 0.260 136 G C -0.081 174.782 174.900 -0.061 0.000 0.977 136 G CA 0.348 45.404 45.100 -0.073 0.000 0.641 136 G HN 0.594 nan 8.290 nan 0.000 0.533 137 R N -0.485 119.982 120.500 -0.056 0.000 2.902 137 R HA 0.644 4.972 4.340 -0.021 0.000 0.258 137 R C -0.624 175.654 176.300 -0.037 0.000 1.071 137 R CA -0.573 55.514 56.100 -0.022 0.000 1.024 137 R CB 1.035 31.326 30.300 -0.015 0.000 1.184 137 R HN 0.101 nan 8.270 nan 0.000 0.492 138 T N 2.156 116.686 114.554 -0.039 0.000 2.806 138 T HA 0.206 4.543 4.350 -0.021 0.000 0.290 138 T C 0.070 174.611 174.700 -0.265 0.000 0.966 138 T CA -0.266 61.728 62.100 -0.176 0.000 1.060 138 T CB 0.613 69.231 68.868 -0.417 0.000 0.927 138 T HN 0.335 nan 8.240 nan 0.000 0.485 139 M N 5.156 124.645 119.600 -0.185 0.000 2.108 139 M HA 0.330 4.798 4.480 -0.021 0.000 0.347 139 M C -1.441 174.768 176.300 -0.151 0.000 1.326 139 M CA -0.546 54.687 55.300 -0.111 0.000 1.126 139 M CB 0.014 32.573 32.600 -0.069 0.000 1.606 139 M HN 0.557 nan 8.290 nan 0.000 0.462 140 Y N 3.834 124.184 120.300 0.085 0.000 2.304 140 Y HA 0.397 4.935 4.550 -0.020 0.000 0.328 140 Y C -0.003 175.963 175.900 0.110 0.000 1.123 140 Y CA -0.632 57.533 58.100 0.108 0.000 1.218 140 Y CB 0.886 39.377 38.460 0.051 0.000 1.207 140 Y HN 0.350 nan 8.280 nan 0.000 0.495 141 V N 5.761 125.834 119.914 0.265 0.000 2.328 141 V HA 0.307 4.415 4.120 -0.021 0.000 0.278 141 V C -0.145 176.076 176.094 0.212 0.000 1.021 141 V CA -0.768 61.646 62.300 0.191 0.000 0.838 141 V CB 0.612 32.501 31.823 0.109 0.000 0.999 141 V HN 0.578 nan 8.190 nan 0.000 0.447 142 I N 7.654 128.362 120.570 0.229 0.000 2.337 142 I HA 0.353 4.510 4.170 -0.021 0.000 0.285 142 I C -2.488 173.789 176.117 0.266 0.000 1.041 142 I CA -1.933 59.507 61.300 0.234 0.000 1.199 142 I CB 1.753 39.887 38.000 0.224 0.000 1.370 142 I HN 0.407 nan 8.210 nan 0.000 0.470 143 P HA 0.273 nan 4.420 nan 0.000 0.287 143 P C -1.009 176.379 177.300 0.147 0.000 1.294 143 P CA -0.128 63.008 63.100 0.060 0.000 0.776 143 P CB 0.301 31.995 31.700 -0.010 0.000 0.889 144 F N -0.103 119.867 119.950 0.034 0.000 2.588 144 F HA 0.780 5.296 4.527 -0.020 0.000 0.310 144 F C -0.730 175.117 175.800 0.079 0.000 1.082 144 F CA -1.274 56.754 58.000 0.046 0.000 0.929 144 F CB 1.602 40.634 39.000 0.053 0.000 1.254 144 F HN 0.157 nan 8.300 nan 0.000 0.455 145 S N 3.877 119.717 115.700 0.233 0.000 2.478 145 S HA 0.652 5.110 4.470 -0.021 0.000 0.312 145 S C -0.813 173.920 174.600 0.222 0.000 1.094 145 S CA -0.784 57.509 58.200 0.155 0.000 1.081 145 S CB 0.667 63.905 63.200 0.063 0.000 1.007 145 S HN 0.609 nan 8.310 nan 0.000 0.475 146 M N 4.179 123.927 119.600 0.247 0.000 2.077 146 M HA 0.516 4.983 4.480 -0.021 0.000 0.348 146 M C 0.755 176.977 176.300 -0.129 0.000 1.252 146 M CA 0.107 55.435 55.300 0.047 0.000 1.096 146 M CB -0.289 32.331 32.600 0.034 0.000 1.568 146 M HN 1.038 nan 8.290 nan 0.000 0.456 147 G N 5.804 114.480 108.800 -0.207 0.000 2.619 147 G HA2 -0.022 3.926 3.960 -0.021 0.000 0.686 147 G HA3 -0.022 3.926 3.960 -0.021 0.000 0.686 147 G C -3.359 171.457 174.900 -0.141 0.000 1.256 147 G CA -1.350 43.633 45.100 -0.196 0.000 0.826 147 G HN 0.414 nan 8.290 nan 0.000 0.619 148 P HA 0.442 nan 4.420 nan 0.000 0.282 148 P C 0.747 177.967 177.300 -0.133 0.000 1.262 148 P CA -0.452 62.522 63.100 -0.210 0.000 0.773 148 P CB 0.557 32.072 31.700 -0.307 0.000 0.879 149 L N 2.481 123.641 121.223 -0.104 0.000 2.653 149 L HA 0.029 4.357 4.340 -0.021 0.000 0.288 149 L C 1.796 178.621 176.870 -0.075 0.000 1.243 149 L CA 1.147 55.946 54.840 -0.068 0.000 0.906 149 L CB -1.105 40.921 42.059 -0.056 0.000 1.154 149 L HN 0.844 nan 8.230 nan 0.000 0.498 150 G N 1.861 110.627 108.800 -0.056 0.000 2.234 150 G HA2 -0.287 3.661 3.960 -0.021 0.000 0.235 150 G HA3 -0.287 3.661 3.960 -0.021 0.000 0.235 150 G C 0.425 175.287 174.900 -0.063 0.000 0.997 150 G CA 0.205 45.271 45.100 -0.057 0.000 0.623 150 G HN 0.691 nan 8.290 nan 0.000 0.514 151 S N 2.117 117.775 115.700 -0.070 0.000 2.531 151 S HA 0.477 4.934 4.470 -0.021 0.000 0.279 151 S C 0.092 174.655 174.600 -0.062 0.000 1.305 151 S CA -0.334 57.823 58.200 -0.073 0.000 1.058 151 S CB 1.229 64.381 63.200 -0.080 0.000 0.899 151 S HN 0.212 nan 8.310 nan 0.000 0.493 152 P HA -0.072 nan 4.420 nan 0.000 0.221 152 P C 0.808 178.033 177.300 -0.126 0.000 1.145 152 P CA 1.000 64.047 63.100 -0.088 0.000 0.795 152 P CB 0.061 31.705 31.700 -0.093 0.000 0.775 153 L N -1.468 119.682 121.223 -0.122 0.000 2.611 153 L HA 0.243 4.571 4.340 -0.021 0.000 0.229 153 L C 1.146 178.049 176.870 0.055 0.000 1.137 153 L CA -0.489 54.254 54.840 -0.161 0.000 0.901 153 L CB -0.286 41.681 42.059 -0.153 0.000 1.098 153 L HN -0.146 nan 8.230 nan 0.000 0.456 154 A N 0.718 123.572 122.820 0.056 0.000 2.354 154 A HA 0.520 4.828 4.320 -0.021 0.000 0.269 154 A C -0.109 177.594 177.584 0.199 0.000 1.109 154 A CA -0.142 51.980 52.037 0.142 0.000 0.800 154 A CB 0.385 19.410 19.000 0.040 0.000 1.045 154 A HN 0.039 nan 8.150 nan 0.000 0.489 155 K N 2.250 122.858 120.400 0.345 0.000 2.427 155 K HA 0.518 4.826 4.320 -0.021 0.000 0.252 155 K C -1.295 175.529 176.600 0.373 0.000 0.931 155 K CA -0.233 56.289 56.287 0.392 0.000 0.793 155 K CB 2.175 35.035 32.500 0.601 0.000 1.211 155 K HN 0.654 nan 8.250 nan 0.000 0.426 156 I N 0.962 121.646 120.570 0.189 0.000 2.437 156 I HA 0.462 4.619 4.170 -0.021 0.000 0.298 156 I C 0.692 176.659 176.117 -0.249 0.000 0.984 156 I CA -0.445 60.837 61.300 -0.031 0.000 1.214 156 I CB 1.952 39.923 38.000 -0.048 0.000 1.365 156 I HN 0.652 nan 8.210 nan 0.000 0.469 157 G N 5.751 114.049 108.800 -0.837 0.000 2.658 157 G HA2 0.714 4.662 3.960 -0.021 0.000 0.292 157 G HA3 0.714 4.662 3.960 -0.021 0.000 0.292 157 G C -1.215 173.175 174.900 -0.851 0.000 1.320 157 G CA -0.434 44.052 45.100 -1.024 0.000 0.933 157 G HN 0.295 nan 8.290 nan 0.000 0.476 158 I N 0.804 121.229 120.570 -0.241 0.000 2.418 158 I HA 0.353 4.511 4.170 -0.021 0.000 0.287 158 I C -0.364 176.009 176.117 0.427 0.000 1.008 158 I CA -0.699 60.641 61.300 0.067 0.000 1.104 158 I CB 1.520 39.538 38.000 0.030 0.000 1.264 158 I HN 0.651 nan 8.210 nan 0.000 0.438 159 E N 7.262 127.789 120.200 0.545 0.000 2.133 159 E HA 0.531 4.868 4.350 -0.021 0.000 0.274 159 E C -1.362 175.444 176.600 0.344 0.000 0.930 159 E CA -0.594 56.086 56.400 0.465 0.000 0.770 159 E CB 1.276 31.182 29.700 0.344 0.000 1.104 159 E HN 0.494 nan 8.360 nan 0.000 0.403 160 L N 3.831 125.245 121.223 0.318 0.000 2.292 160 L HA 0.500 4.828 4.340 -0.021 0.000 0.284 160 L C 0.240 177.257 176.870 0.246 0.000 1.065 160 L CA -0.499 54.460 54.840 0.199 0.000 0.806 160 L CB 1.624 43.701 42.059 0.030 0.000 1.175 160 L HN 0.523 nan 8.230 nan 0.000 0.431 161 T N -0.443 114.263 114.554 0.252 0.000 2.932 161 T HA 0.247 4.584 4.350 -0.021 0.000 0.318 161 T C -0.464 174.410 174.700 0.290 0.000 1.265 161 T CA -0.632 61.652 62.100 0.306 0.000 1.036 161 T CB 1.530 70.598 68.868 0.333 0.000 1.209 161 T HN 0.745 nan 8.240 nan 0.000 0.484 162 D N 1.354 121.877 120.400 0.206 0.000 2.342 162 D HA 0.206 4.834 4.640 -0.021 0.000 0.221 162 D C 0.374 176.796 176.300 0.204 0.000 1.101 162 D CA -0.182 53.922 54.000 0.174 0.000 0.837 162 D CB 0.261 41.077 40.800 0.028 0.000 0.938 162 D HN 0.249 nan 8.370 nan 0.000 0.508 163 S N 0.628 116.452 115.700 0.206 0.000 2.498 163 S HA 0.415 4.873 4.470 -0.021 0.000 0.324 163 S C -1.949 172.621 174.600 -0.049 0.000 1.071 163 S CA -1.505 56.742 58.200 0.078 0.000 1.113 163 S CB 1.652 64.898 63.200 0.077 0.000 0.976 163 S HN -0.267 nan 8.310 nan 0.000 0.462 164 P HA -0.129 nan 4.420 nan 0.000 0.216 164 P C 0.963 178.149 177.300 -0.190 0.000 1.150 164 P CA 0.919 63.807 63.100 -0.352 0.000 0.837 164 P CB -0.099 31.501 31.700 -0.166 0.000 0.786 165 Y N 0.250 120.445 120.300 -0.176 0.000 2.207 165 Y HA -0.208 4.330 4.550 -0.021 0.000 0.287 165 Y C 2.015 177.860 175.900 -0.092 0.000 1.156 165 Y CA 1.319 59.366 58.100 -0.090 0.000 1.182 165 Y CB -0.885 37.557 38.460 -0.030 0.000 0.979 165 Y HN -0.274 nan 8.280 nan 0.000 0.521 166 V N -0.896 119.006 119.914 -0.020 0.000 2.358 166 V HA -0.298 3.810 4.120 -0.021 0.000 0.246 166 V C 2.329 178.296 176.094 -0.211 0.000 1.047 166 V CA 1.630 63.847 62.300 -0.139 0.000 1.035 166 V CB -0.759 31.002 31.823 -0.102 0.000 0.658 166 V HN 0.358 nan 8.190 nan 0.000 0.452 167 V N 0.449 120.230 119.914 -0.222 0.000 2.233 167 V HA -0.304 3.803 4.120 -0.021 0.000 0.247 167 V C 2.750 178.743 176.094 -0.167 0.000 1.050 167 V CA 2.237 64.403 62.300 -0.223 0.000 1.010 167 V CB -1.327 30.255 31.823 -0.401 0.000 0.637 167 V HN 0.559 nan 8.190 nan 0.000 0.444 168 A N -0.216 122.511 122.820 -0.154 0.000 1.873 168 A HA -0.267 4.041 4.320 -0.021 0.000 0.218 168 A C 2.478 180.009 177.584 -0.088 0.000 1.193 168 A CA 2.657 54.700 52.037 0.011 0.000 0.629 168 A CB -0.933 18.050 19.000 -0.029 0.000 0.826 168 A HN 0.523 nan 8.150 nan 0.000 0.447 169 S N -0.631 114.913 115.700 -0.259 0.000 2.382 169 S HA -0.109 4.349 4.470 -0.021 0.000 0.228 169 S C 1.969 176.421 174.600 -0.246 0.000 1.027 169 S CA 1.530 59.558 58.200 -0.287 0.000 0.991 169 S CB -0.294 62.627 63.200 -0.465 0.000 0.823 169 S HN 0.469 nan 8.310 nan 0.000 0.469 170 M N 0.963 120.416 119.600 -0.245 0.000 2.296 170 M HA 0.011 4.479 4.480 -0.021 0.000 0.265 170 M C 2.149 178.346 176.300 -0.173 0.000 1.064 170 M CA 1.039 56.201 55.300 -0.230 0.000 1.109 170 M CB -0.988 31.477 32.600 -0.225 0.000 1.396 170 M HN 0.274 nan 8.290 nan 0.000 0.430 171 R N 0.469 120.866 120.500 -0.172 0.000 2.096 171 R HA -0.099 4.228 4.340 -0.021 0.000 0.235 171 R C 1.965 178.139 176.300 -0.210 0.000 1.127 171 R CA 1.240 57.222 56.100 -0.197 0.000 0.968 171 R CB -0.100 30.010 30.300 -0.317 0.000 0.861 171 R HN 0.324 nan 8.270 nan 0.000 0.440 172 I N -0.143 120.302 120.570 -0.209 0.000 2.333 172 I HA -0.199 3.959 4.170 -0.021 0.000 0.246 172 I C 1.959 177.991 176.117 -0.142 0.000 1.106 172 I CA 0.732 61.930 61.300 -0.170 0.000 1.411 172 I CB -0.010 37.914 38.000 -0.127 0.000 1.082 172 I HN 0.160 nan 8.210 nan 0.000 0.420 173 M N 0.008 119.517 119.600 -0.151 0.000 2.514 173 M HA 0.100 4.567 4.480 -0.021 0.000 0.258 173 M C 1.019 177.244 176.300 -0.124 0.000 1.119 173 M CA 0.674 55.885 55.300 -0.148 0.000 1.111 173 M CB -0.851 31.635 32.600 -0.191 0.000 1.390 173 M HN 0.300 nan 8.290 nan 0.000 0.475 174 T N -1.405 113.086 114.554 -0.105 0.000 2.888 174 T HA 0.656 4.994 4.350 -0.021 0.000 0.288 174 T C -0.403 174.297 174.700 0.001 0.000 1.063 174 T CA -0.946 61.136 62.100 -0.029 0.000 1.010 174 T CB 2.111 70.986 68.868 0.012 0.000 1.214 174 T HN -0.012 nan 8.240 nan 0.000 0.533 175 R N 1.084 121.610 120.500 0.044 0.000 2.248 175 R HA 0.603 4.931 4.340 -0.021 0.000 0.328 175 R C -0.054 176.292 176.300 0.077 0.000 1.067 175 R CA -0.304 55.815 56.100 0.033 0.000 0.924 175 R CB 0.330 30.639 30.300 0.014 0.000 1.013 175 R HN 0.813 nan 8.270 nan 0.000 0.454 176 M N 0.794 120.422 119.600 0.047 0.000 2.518 176 M HA 0.860 5.328 4.480 -0.021 0.000 0.300 176 M C -0.099 176.228 176.300 0.045 0.000 1.175 176 M CA -0.130 55.216 55.300 0.078 0.000 0.890 176 M CB 2.557 35.214 32.600 0.095 0.000 1.710 176 M HN 0.538 nan 8.290 nan 0.000 0.453 177 G N 0.697 109.531 108.800 0.056 0.000 2.293 177 G HA2 0.035 3.983 3.960 -0.021 0.000 0.282 177 G HA3 0.035 3.983 3.960 -0.021 0.000 0.282 177 G C -0.048 174.866 174.900 0.024 0.000 1.299 177 G CA -0.170 44.955 45.100 0.042 0.000 1.018 177 G HN 0.880 nan 8.290 nan 0.000 0.478 178 T N 1.029 115.593 114.554 0.017 0.000 2.720 178 T HA -0.146 4.191 4.350 -0.021 0.000 0.268 178 T C 2.882 177.579 174.700 -0.005 0.000 1.037 178 T CA 3.310 65.412 62.100 0.003 0.000 1.144 178 T CB -0.626 68.243 68.868 0.002 0.000 0.864 178 T HN 1.503 nan 8.240 nan 0.000 0.444 179 S N 1.177 116.875 115.700 -0.003 0.000 2.419 179 S HA -0.077 4.380 4.470 -0.021 0.000 0.233 179 S C 2.119 176.711 174.600 -0.013 0.000 1.016 179 S CA 0.831 59.026 58.200 -0.008 0.000 0.974 179 S CB -0.841 62.355 63.200 -0.008 0.000 0.786 179 S HN 0.326 nan 8.310 nan 0.000 0.492 180 V N 1.930 121.838 119.914 -0.010 0.000 2.358 180 V HA -0.053 4.055 4.120 -0.021 0.000 0.246 180 V C 2.528 178.597 176.094 -0.041 0.000 1.047 180 V CA 1.547 63.835 62.300 -0.019 0.000 1.035 180 V CB -0.798 31.021 31.823 -0.008 0.000 0.658 180 V HN 0.455 nan 8.190 nan 0.000 0.452 181 L N -0.278 120.919 121.223 -0.044 0.000 2.083 181 L HA -0.205 4.122 4.340 -0.021 0.000 0.209 181 L C 2.573 179.416 176.870 -0.045 0.000 1.083 181 L CA 1.667 56.469 54.840 -0.062 0.000 0.752 181 L CB -0.496 41.531 42.059 -0.054 0.000 0.899 181 L HN 0.416 nan 8.230 nan 0.000 0.433 182 E N -0.205 119.977 120.200 -0.029 0.000 2.107 182 E HA -0.165 4.173 4.350 -0.021 0.000 0.191 182 E C 2.278 178.866 176.600 -0.020 0.000 0.982 182 E CA 0.984 57.371 56.400 -0.021 0.000 0.809 182 E CB -0.106 29.584 29.700 -0.016 0.000 0.756 182 E HN 0.493 nan 8.360 nan 0.000 0.459 183 A N 1.184 123.991 122.820 -0.021 0.000 1.930 183 A HA -0.131 4.176 4.320 -0.021 0.000 0.217 183 A C 2.149 179.724 177.584 -0.015 0.000 1.175 183 A CA 0.825 52.852 52.037 -0.017 0.000 0.627 183 A CB -0.432 18.557 19.000 -0.017 0.000 0.815 183 A HN 0.229 nan 8.150 nan 0.000 0.443 184 L N -0.558 120.650 121.223 -0.024 0.000 2.017 184 L HA 0.144 4.472 4.340 -0.021 0.000 0.208 184 L C 1.746 178.615 176.870 -0.003 0.000 1.073 184 L CA 2.054 56.883 54.840 -0.017 0.000 0.745 184 L CB -1.173 40.851 42.059 -0.057 0.000 0.894 184 L HN 0.744 nan 8.230 nan 0.000 0.432 185 G N -0.658 108.135 108.800 -0.013 0.000 2.634 185 G HA2 -0.408 3.540 3.960 -0.021 0.000 0.309 185 G HA3 -0.408 3.540 3.960 -0.021 0.000 0.309 185 G C 0.513 175.421 174.900 0.013 0.000 1.265 185 G CA 0.471 45.570 45.100 -0.002 0.000 0.998 185 G HN 0.420 nan 8.290 nan 0.000 0.551 186 D N 2.458 122.873 120.400 0.025 0.000 2.370 186 D HA 0.344 4.972 4.640 -0.021 0.000 0.230 186 D C 1.372 177.709 176.300 0.062 0.000 1.143 186 D CA 0.911 54.938 54.000 0.046 0.000 0.834 186 D CB -0.337 40.483 40.800 0.033 0.000 0.944 186 D HN 0.650 nan 8.370 nan 0.000 0.504 187 G N 0.066 108.905 108.800 0.065 0.000 2.621 187 G HA2 0.122 4.069 3.960 -0.021 0.000 0.271 187 G HA3 0.122 4.069 3.960 -0.021 0.000 0.271 187 G C 0.181 175.153 174.900 0.120 0.000 1.236 187 G CA -0.469 44.671 45.100 0.067 0.000 0.958 187 G HN 0.002 nan 8.290 nan 0.000 0.512 188 E N -0.794 119.442 120.200 0.060 0.000 2.366 188 E HA 0.406 4.744 4.350 -0.021 0.000 0.266 188 E C -0.919 175.724 176.600 0.072 0.000 1.051 188 E CA 0.174 56.566 56.400 -0.013 0.000 0.884 188 E CB 0.828 30.495 29.700 -0.055 0.000 1.006 188 E HN 0.334 nan 8.360 nan 0.000 0.417 189 F N 0.529 120.385 119.950 -0.157 0.000 2.619 189 F HA 0.427 4.942 4.527 -0.021 0.000 0.308 189 F C -0.934 174.669 175.800 -0.328 0.000 1.097 189 F CA -1.494 56.363 58.000 -0.238 0.000 0.953 189 F CB 0.357 39.203 39.000 -0.257 0.000 1.287 189 F HN 0.233 nan 8.300 nan 0.000 0.446 190 I N 3.329 123.691 120.570 -0.347 0.000 2.587 190 I HA 0.185 4.343 4.170 -0.021 0.000 0.284 190 I C -0.293 175.618 176.117 -0.343 0.000 1.134 190 I CA 0.071 61.080 61.300 -0.484 0.000 1.410 190 I CB 0.389 37.837 38.000 -0.920 0.000 1.392 190 I HN 0.580 nan 8.210 nan 0.000 0.545 191 K N 7.329 127.459 120.400 -0.449 0.000 2.310 191 K HA 0.313 4.621 4.320 -0.021 0.000 0.290 191 K C -1.042 175.496 176.600 -0.103 0.000 1.077 191 K CA -0.366 55.574 56.287 -0.579 0.000 0.922 191 K CB 0.190 32.180 32.500 -0.850 0.000 1.057 191 K HN 0.541 nan 8.250 nan 0.000 0.479 192 C N 4.241 123.655 119.300 0.189 0.000 2.345 192 C HA 0.504 4.951 4.460 -0.021 0.000 0.323 192 C C -0.625 174.650 174.990 0.475 0.000 1.276 192 C CA -1.096 58.114 59.018 0.320 0.000 1.543 192 C CB 0.007 27.949 27.740 0.337 0.000 2.211 192 C HN 0.691 nan 8.230 nan 0.000 0.493 193 L N 4.500 125.950 121.223 0.378 0.000 2.381 193 L HA 0.625 4.952 4.340 -0.021 0.000 0.274 193 L C -0.652 176.464 176.870 0.411 0.000 0.988 193 L CA 0.147 55.196 54.840 0.348 0.000 0.824 193 L CB 0.870 43.071 42.059 0.236 0.000 1.263 193 L HN 0.856 nan 8.230 nan 0.000 0.410 194 H N 3.293 122.542 119.070 0.299 0.000 2.679 194 H HA 0.682 5.226 4.556 -0.021 0.000 0.360 194 H C -1.907 173.572 175.328 0.251 0.000 1.105 194 H CA -0.363 55.859 56.048 0.290 0.000 1.196 194 H CB 2.140 32.007 29.762 0.175 0.000 1.636 194 H HN 0.680 nan 8.280 nan 0.000 0.531 195 S N 3.230 118.601 115.700 -0.548 0.000 2.540 195 S HA 0.211 4.669 4.470 -0.021 0.000 0.275 195 S C 1.033 175.052 174.600 -0.968 0.000 1.123 195 S CA -0.221 57.598 58.200 -0.635 0.000 0.907 195 S CB 1.167 64.184 63.200 -0.305 0.000 1.081 195 S HN 0.549 nan 8.310 nan 0.000 0.476 196 V N 2.055 121.553 119.914 -0.694 0.000 2.913 196 V HA 0.312 4.420 4.120 -0.021 0.000 0.260 196 V C 1.522 177.192 176.094 -0.707 0.000 1.098 196 V CA 1.177 63.144 62.300 -0.555 0.000 1.121 196 V CB -1.491 30.112 31.823 -0.367 0.000 0.714 196 V HN 1.894 nan 8.190 nan 0.000 0.487 197 G N -0.792 107.473 108.800 -0.893 0.000 2.182 197 G HA2 -0.233 3.714 3.960 -0.021 0.000 0.248 197 G HA3 -0.233 3.714 3.960 -0.021 0.000 0.248 197 G C -0.020 174.655 174.900 -0.376 0.000 1.042 197 G CA -0.034 44.469 45.100 -0.996 0.000 0.775 197 G HN 0.800 nan 8.290 nan 0.000 0.501 198 C N 2.086 121.222 119.300 -0.274 0.000 3.414 198 C HA 0.419 4.867 4.460 -0.021 0.000 0.208 198 C C -1.384 173.541 174.990 -0.109 0.000 1.422 198 C CA -1.501 57.423 59.018 -0.156 0.000 1.437 198 C CB 0.374 28.024 27.740 -0.151 0.000 1.850 198 C HN 0.511 nan 8.230 nan 0.000 0.481 199 P HA 0.108 nan 4.420 nan 0.000 0.267 199 P C -0.612 176.660 177.300 -0.046 0.000 1.200 199 P CA 0.566 63.632 63.100 -0.057 0.000 0.772 199 P CB 0.963 32.639 31.700 -0.040 0.000 0.855 200 L N 4.236 125.435 121.223 -0.040 0.000 2.334 200 L HA 0.394 4.721 4.340 -0.021 0.000 0.277 200 L C -1.597 175.256 176.870 -0.028 0.000 1.075 200 L CA -2.165 52.656 54.840 -0.031 0.000 0.804 200 L CB 0.718 42.761 42.059 -0.027 0.000 1.174 200 L HN 0.279 nan 8.230 nan 0.000 0.438 201 P HA 0.152 nan 4.420 nan 0.000 0.275 201 P C -0.666 176.622 177.300 -0.020 0.000 1.228 201 P CA -0.432 62.657 63.100 -0.018 0.000 0.786 201 P CB 0.719 32.411 31.700 -0.014 0.000 0.927 202 L N 2.997 124.209 121.223 -0.019 0.000 2.499 202 L HA 0.014 4.341 4.340 -0.021 0.000 0.273 202 L C 1.800 178.661 176.870 -0.016 0.000 1.195 202 L CA 0.370 55.197 54.840 -0.021 0.000 0.882 202 L CB -0.040 42.007 42.059 -0.019 0.000 1.133 202 L HN 0.387 nan 8.230 nan 0.000 0.483 203 K N 2.344 122.734 120.400 -0.017 0.000 2.323 203 K HA 0.124 4.432 4.320 -0.021 0.000 0.197 203 K C 0.199 176.794 176.600 -0.008 0.000 1.043 203 K CA 0.583 56.863 56.287 -0.012 0.000 0.997 203 K CB 0.369 32.861 32.500 -0.012 0.000 0.807 203 K HN 0.494 nan 8.250 nan 0.000 0.497 204 K N 1.115 121.509 120.400 -0.009 0.000 2.340 204 K HA 0.334 4.642 4.320 -0.021 0.000 0.244 204 K C -2.719 173.880 176.600 -0.002 0.000 0.973 204 K CA -2.142 54.143 56.287 -0.003 0.000 0.828 204 K CB 1.566 34.065 32.500 -0.001 0.000 1.226 204 K HN -0.237 nan 8.250 nan 0.000 0.437 205 P HA 0.013 nan 4.420 nan 0.000 0.268 205 P C -1.137 176.171 177.300 0.013 0.000 1.205 205 P CA -0.430 62.675 63.100 0.008 0.000 0.771 205 P CB 0.389 32.095 31.700 0.011 0.000 0.858 206 L N 4.196 125.428 121.223 0.016 0.000 2.276 206 L HA 0.267 4.594 4.340 -0.021 0.000 0.286 206 L C -0.719 176.177 176.870 0.043 0.000 1.061 206 L CA -0.242 54.615 54.840 0.027 0.000 0.807 206 L CB 1.051 43.121 42.059 0.019 0.000 1.177 206 L HN 0.071 nan 8.230 nan 0.000 0.429 207 V N 5.865 125.819 119.914 0.068 0.000 2.370 207 V HA 0.304 4.412 4.120 -0.021 0.000 0.279 207 V C 0.727 176.881 176.094 0.099 0.000 1.029 207 V CA -0.651 61.689 62.300 0.067 0.000 0.870 207 V CB 0.944 32.801 31.823 0.058 0.000 0.984 207 V HN 0.924 nan 8.190 nan 0.000 0.451 208 N N 4.733 123.471 118.700 0.064 0.000 2.721 208 N HA -0.222 4.506 4.740 -0.021 0.000 0.249 208 N C 0.323 175.914 175.510 0.135 0.000 1.072 208 N CA 0.598 53.691 53.050 0.072 0.000 0.710 208 N CB -0.530 37.978 38.487 0.035 0.000 0.993 208 N HN 0.908 nan 8.380 nan 0.000 0.547 209 N N -1.671 117.100 118.700 0.118 0.000 2.725 209 N HA -0.221 4.507 4.740 -0.021 0.000 0.249 209 N C -1.001 174.615 175.510 0.177 0.000 1.103 209 N CA 1.219 54.337 53.050 0.114 0.000 0.707 209 N CB -1.003 37.539 38.487 0.091 0.000 1.043 209 N HN 0.578 nan 8.380 nan 0.000 0.553 210 W N 1.109 122.396 121.300 -0.021 0.000 2.391 210 W HA 0.571 5.220 4.660 -0.018 0.000 0.312 210 W C -0.405 176.092 176.519 -0.036 0.000 1.003 210 W CA -0.778 56.546 57.345 -0.035 0.000 1.375 210 W CB 0.693 30.132 29.460 -0.034 0.000 1.253 210 W HN 0.100 nan 8.180 nan 0.000 0.416 211 A N 5.324 127.953 122.820 -0.318 0.000 2.522 211 A HA 0.435 4.743 4.320 -0.021 0.000 0.256 211 A C -0.003 177.371 177.584 -0.350 0.000 1.086 211 A CA 0.648 52.517 52.037 -0.280 0.000 0.763 211 A CB -0.504 18.329 19.000 -0.278 0.000 1.024 211 A HN 0.856 nan 8.150 nan 0.000 0.502 212 C N 0.697 119.908 119.300 -0.149 0.000 3.312 212 C HA 0.744 5.191 4.460 -0.021 0.000 0.332 212 C C -0.691 174.250 174.990 -0.081 0.000 1.340 212 C CA -1.039 57.923 59.018 -0.094 0.000 1.265 212 C CB 0.840 28.651 27.740 0.119 0.000 1.563 212 C HN 0.896 nan 8.230 nan 0.000 0.471 213 N N 1.090 119.729 118.700 -0.103 0.000 2.762 213 N HA 0.434 5.162 4.740 -0.021 0.000 0.252 213 N C -2.173 173.345 175.510 0.013 0.000 1.269 213 N CA -1.365 51.648 53.050 -0.060 0.000 0.799 213 N CB 1.427 39.840 38.487 -0.122 0.000 1.173 213 N HN 0.517 nan 8.380 nan 0.000 0.516 214 P HA -0.120 nan 4.420 nan 0.000 0.215 214 P C 0.570 177.909 177.300 0.066 0.000 1.153 214 P CA 1.199 64.336 63.100 0.062 0.000 0.853 214 P CB 0.351 32.087 31.700 0.059 0.000 0.788 215 E N -0.741 119.494 120.200 0.059 0.000 2.160 215 E HA -0.100 4.238 4.350 -0.021 0.000 0.195 215 E C 1.540 178.187 176.600 0.078 0.000 0.991 215 E CA 0.934 57.369 56.400 0.058 0.000 0.810 215 E CB -0.686 29.040 29.700 0.045 0.000 0.742 215 E HN 0.253 nan 8.360 nan 0.000 0.466 216 L N 0.382 121.672 121.223 0.113 0.000 2.728 216 L HA 0.153 4.480 4.340 -0.021 0.000 0.238 216 L C 0.123 177.141 176.870 0.247 0.000 1.143 216 L CA -0.236 54.704 54.840 0.166 0.000 0.937 216 L CB 0.294 42.493 42.059 0.233 0.000 1.225 216 L HN -0.084 nan 8.230 nan 0.000 0.507 217 T N 2.318 116.982 114.554 0.183 0.000 2.831 217 T HA 0.199 4.537 4.350 -0.021 0.000 0.291 217 T C -0.400 174.425 174.700 0.208 0.000 0.981 217 T CA 0.623 62.837 62.100 0.190 0.000 1.174 217 T CB 0.544 69.493 68.868 0.135 0.000 0.929 217 T HN -0.036 nan 8.240 nan 0.000 0.532 218 L N 5.581 126.966 121.223 0.269 0.000 2.562 218 L HA 0.560 4.888 4.340 -0.021 0.000 0.266 218 L C -1.646 175.404 176.870 0.301 0.000 0.949 218 L CA -0.451 54.550 54.840 0.269 0.000 0.879 218 L CB 1.550 43.780 42.059 0.284 0.000 1.278 218 L HN 0.491 nan 8.230 nan 0.000 0.404 219 I N 5.264 125.978 120.570 0.239 0.000 2.371 219 I HA 0.746 4.904 4.170 -0.021 0.000 0.282 219 I C 0.159 176.318 176.117 0.071 0.000 1.031 219 I CA -0.044 61.368 61.300 0.186 0.000 1.180 219 I CB 1.489 39.618 38.000 0.215 0.000 1.336 219 I HN 0.680 nan 8.210 nan 0.000 0.467 220 A N 5.012 127.801 122.820 -0.052 0.000 2.340 220 A HA 0.879 5.186 4.320 -0.021 0.000 0.331 220 A C -1.075 176.233 177.584 -0.460 0.000 1.140 220 A CA -0.513 51.425 52.037 -0.165 0.000 0.801 220 A CB 0.514 19.407 19.000 -0.179 0.000 1.234 220 A HN 0.683 nan 8.150 nan 0.000 0.469 221 H N 0.510 119.519 119.070 -0.102 0.000 2.689 221 H HA 0.568 5.112 4.556 -0.021 0.000 0.346 221 H C -1.388 173.862 175.328 -0.129 0.000 1.037 221 H CA -0.443 55.574 56.048 -0.052 0.000 1.234 221 H CB 1.345 31.138 29.762 0.051 0.000 1.572 221 H HN 0.382 nan 8.280 nan 0.000 0.524 222 L N 5.285 126.483 121.223 -0.041 0.000 2.495 222 L HA 0.291 4.619 4.340 -0.021 0.000 0.248 222 L C -1.715 175.140 176.870 -0.025 0.000 1.229 222 L CA -1.229 53.557 54.840 -0.089 0.000 0.942 222 L CB 1.319 43.260 42.059 -0.197 0.000 1.242 222 L HN 0.517 nan 8.230 nan 0.000 0.484 223 P HA -0.176 nan 4.420 nan 0.000 0.216 223 P C 0.613 177.908 177.300 -0.008 0.000 1.153 223 P CA 1.346 64.464 63.100 0.030 0.000 0.858 223 P CB 0.466 32.198 31.700 0.053 0.000 0.789 224 D N -0.075 120.317 120.400 -0.013 0.000 2.117 224 D HA -0.123 4.505 4.640 -0.021 0.000 0.197 224 D C 2.014 178.283 176.300 -0.051 0.000 0.987 224 D CA 1.077 55.061 54.000 -0.027 0.000 0.829 224 D CB -0.404 40.388 40.800 -0.014 0.000 0.961 224 D HN 0.262 nan 8.370 nan 0.000 0.460 225 R N 0.066 120.528 120.500 -0.064 0.000 2.299 225 R HA 0.189 4.516 4.340 -0.021 0.000 0.197 225 R C 0.161 176.384 176.300 -0.129 0.000 0.971 225 R CA -0.097 55.948 56.100 -0.092 0.000 1.030 225 R CB 0.251 30.496 30.300 -0.091 0.000 0.932 225 R HN 0.057 nan 8.270 nan 0.000 0.477 226 R N 1.126 121.560 120.500 -0.111 0.000 3.336 226 R HA -0.189 4.138 4.340 -0.021 0.000 0.260 226 R C -1.122 175.071 176.300 -0.178 0.000 1.032 226 R CA 0.822 56.838 56.100 -0.140 0.000 0.693 226 R CB -1.883 28.297 30.300 -0.199 0.000 1.134 226 R HN 0.402 nan 8.270 nan 0.000 0.433 227 E N 0.253 120.382 120.200 -0.118 0.000 2.266 227 E HA 0.572 4.910 4.350 -0.021 0.000 0.268 227 E C -0.379 176.191 176.600 -0.049 0.000 0.879 227 E CA -0.906 55.433 56.400 -0.102 0.000 0.762 227 E CB 2.028 31.671 29.700 -0.095 0.000 1.199 227 E HN 0.111 nan 8.360 nan 0.000 0.422 228 I N 3.167 123.733 120.570 -0.007 0.000 2.465 228 I HA 0.446 4.604 4.170 -0.021 0.000 0.291 228 I C -0.756 175.395 176.117 0.057 0.000 1.014 228 I CA -0.595 60.702 61.300 -0.006 0.000 1.093 228 I CB 1.449 39.486 38.000 0.062 0.000 1.267 228 I HN 0.346 nan 8.210 nan 0.000 0.431 229 I N 4.812 125.405 120.570 0.038 0.000 2.497 229 I HA 0.287 4.445 4.170 -0.021 0.000 0.284 229 I C -0.556 175.764 176.117 0.339 0.000 1.060 229 I CA -0.188 61.236 61.300 0.207 0.000 1.071 229 I CB 1.948 40.104 38.000 0.260 0.000 1.216 229 I HN 0.439 nan 8.210 nan 0.000 0.442 230 S N 6.553 122.537 115.700 0.474 0.000 2.561 230 S HA 0.702 5.159 4.470 -0.021 0.000 0.303 230 S C -1.373 173.571 174.600 0.573 0.000 1.110 230 S CA -0.360 58.128 58.200 0.480 0.000 1.034 230 S CB 1.031 64.471 63.200 0.401 0.000 1.010 230 S HN 0.397 nan 8.310 nan 0.000 0.482 231 F N 3.397 123.497 119.950 0.250 0.000 2.556 231 F HA 0.649 5.164 4.527 -0.021 0.000 0.314 231 F C 0.871 176.653 175.800 -0.029 0.000 1.106 231 F CA 0.545 58.522 58.000 -0.039 0.000 0.911 231 F CB 1.772 40.641 39.000 -0.219 0.000 1.190 231 F HN 0.835 nan 8.300 nan 0.000 0.448 232 G N 2.631 111.078 108.800 -0.588 0.000 2.217 232 G HA2 -0.179 3.769 3.960 -0.021 0.000 0.246 232 G HA3 -0.179 3.769 3.960 -0.021 0.000 0.246 232 G C -0.126 174.720 174.900 -0.090 0.000 0.990 232 G CA 0.163 45.047 45.100 -0.360 0.000 0.627 232 G HN 1.058 nan 8.290 nan 0.000 0.522 233 S N -0.608 115.123 115.700 0.052 0.000 2.521 233 S HA 0.659 5.117 4.470 -0.021 0.000 0.295 233 S C 1.086 175.879 174.600 0.321 0.000 1.098 233 S CA 0.681 59.005 58.200 0.206 0.000 0.999 233 S CB 1.563 64.909 63.200 0.243 0.000 1.034 233 S HN 1.298 nan 8.310 nan 0.000 0.483 234 G N 2.190 111.188 108.800 0.330 0.000 2.921 234 G HA2 0.106 4.054 3.960 -0.021 0.000 0.213 234 G HA3 0.106 4.054 3.960 -0.021 0.000 0.213 234 G C 0.160 175.334 174.900 0.456 0.000 1.143 234 G CA -0.139 45.130 45.100 0.283 0.000 0.764 234 G HN 0.729 nan 8.290 nan 0.000 0.542 235 Y N 2.151 122.676 120.300 0.375 0.000 2.702 235 Y HA 0.302 4.841 4.550 -0.018 0.000 0.336 235 Y C 1.670 177.689 175.900 0.198 0.000 1.235 235 Y CA 0.093 58.364 58.100 0.285 0.000 1.492 235 Y CB 0.988 39.554 38.460 0.176 0.000 1.308 235 Y HN 0.030 nan 8.280 nan 0.000 0.589 236 G N 3.960 112.296 108.800 -0.772 0.000 2.681 236 G HA2 -0.403 3.545 3.960 -0.021 0.000 0.220 236 G HA3 -0.403 3.545 3.960 -0.021 0.000 0.220 236 G C 1.603 176.106 174.900 -0.663 0.000 1.210 236 G CA 1.087 45.618 45.100 -0.947 0.000 0.783 236 G HN 1.071 nan 8.290 nan 0.000 0.609 237 G N 0.239 108.749 108.800 -0.483 0.000 2.448 237 G HA2 -0.186 3.762 3.960 -0.021 0.000 0.219 237 G HA3 -0.186 3.762 3.960 -0.021 0.000 0.219 237 G C 1.660 176.639 174.900 0.132 0.000 1.127 237 G CA 1.179 46.292 45.100 0.021 0.000 0.766 237 G HN 0.618 nan 8.290 nan 0.000 0.552 238 N N -0.299 118.519 118.700 0.196 0.000 2.415 238 N HA 0.008 4.736 4.740 -0.021 0.000 0.176 238 N C 2.147 177.720 175.510 0.105 0.000 1.042 238 N CA 0.939 54.116 53.050 0.211 0.000 0.902 238 N CB 0.202 38.864 38.487 0.292 0.000 0.986 238 N HN 0.450 nan 8.380 nan 0.000 0.447 239 S N -0.049 115.618 115.700 -0.056 0.000 2.575 239 S HA 0.193 4.651 4.470 -0.021 0.000 0.230 239 S C 0.500 174.894 174.600 -0.343 0.000 1.062 239 S CA -0.451 57.545 58.200 -0.342 0.000 0.913 239 S CB -0.030 62.934 63.200 -0.394 0.000 0.837 239 S HN 0.013 nan 8.310 nan 0.000 0.487 240 L N 3.297 124.350 121.223 -0.283 0.000 2.375 240 L HA 0.381 4.709 4.340 -0.021 0.000 0.276 240 L C 0.729 177.470 176.870 -0.215 0.000 1.162 240 L CA -0.272 54.382 54.840 -0.310 0.000 0.991 240 L CB 0.234 42.043 42.059 -0.418 0.000 1.315 240 L HN 0.267 nan 8.230 nan 0.000 0.431 241 L N 1.734 122.855 121.223 -0.170 0.000 2.478 241 L HA -0.005 4.323 4.340 -0.021 0.000 0.223 241 L C 2.314 179.236 176.870 0.087 0.000 1.140 241 L CA 0.706 55.545 54.840 -0.002 0.000 0.842 241 L CB -0.323 41.786 42.059 0.083 0.000 0.953 241 L HN 0.754 nan 8.230 nan 0.000 0.452 242 G N 0.026 108.750 108.800 -0.127 0.000 2.511 242 G HA2 -0.178 3.769 3.960 -0.021 0.000 0.217 242 G HA3 -0.178 3.769 3.960 -0.021 0.000 0.217 242 G C 1.553 176.552 174.900 0.165 0.000 1.133 242 G CA 0.217 45.395 45.100 0.130 0.000 0.792 242 G HN 0.256 nan 8.290 nan 0.000 0.539 243 K N 0.166 120.569 120.400 0.004 0.000 2.027 243 K HA 0.061 4.369 4.320 -0.021 0.000 0.215 243 K C 2.404 179.013 176.600 0.015 0.000 1.027 243 K CA 0.512 56.776 56.287 -0.037 0.000 0.967 243 K CB -0.028 32.387 32.500 -0.142 0.000 0.867 243 K HN -0.151 nan 8.250 nan 0.000 0.449 244 K N 0.683 121.086 120.400 0.004 0.000 2.031 244 K HA -0.065 4.243 4.320 -0.021 0.000 0.205 244 K C 2.370 179.088 176.600 0.196 0.000 1.049 244 K CA 1.198 57.493 56.287 0.014 0.000 0.939 244 K CB -0.896 31.675 32.500 0.119 0.000 0.717 244 K HN 0.366 nan 8.250 nan 0.000 0.438 245 C N 0.484 119.963 119.300 0.299 0.000 2.436 245 C HA -0.076 4.372 4.460 -0.021 0.000 0.277 245 C C 2.558 177.847 174.990 0.497 0.000 1.241 245 C CA 0.439 59.741 59.018 0.474 0.000 1.721 245 C CB -0.923 27.057 27.740 0.400 0.000 2.043 245 C HN 0.444 nan 8.230 nan 0.000 0.472 246 F N 1.329 121.447 119.950 0.281 0.000 2.148 246 F HA 0.156 4.671 4.527 -0.021 0.000 0.285 246 F C 2.480 178.510 175.800 0.383 0.000 1.092 246 F CA 0.935 59.129 58.000 0.323 0.000 1.218 246 F CB -0.331 38.898 39.000 0.381 0.000 1.059 246 F HN 0.100 nan 8.300 nan 0.000 0.490 247 A N 0.604 123.569 122.820 0.242 0.000 2.070 247 A HA -0.040 4.268 4.320 -0.021 0.000 0.220 247 A C 1.926 179.754 177.584 0.406 0.000 1.159 247 A CA 1.416 53.655 52.037 0.336 0.000 0.656 247 A CB -0.668 18.403 19.000 0.119 0.000 0.800 247 A HN 0.538 nan 8.150 nan 0.000 0.453 248 L N -2.347 119.007 121.223 0.218 0.000 2.488 248 L HA 0.109 4.436 4.340 -0.021 0.000 0.186 248 L C 2.734 179.708 176.870 0.174 0.000 1.124 248 L CA 0.200 55.136 54.840 0.159 0.000 0.838 248 L CB -0.454 41.580 42.059 -0.042 0.000 1.107 248 L HN 0.194 nan 8.230 nan 0.000 0.494 249 R N 0.324 120.926 120.500 0.169 0.000 2.061 249 R HA -0.061 4.266 4.340 -0.021 0.000 0.230 249 R C 2.165 178.565 176.300 0.167 0.000 1.140 249 R CA 1.127 57.298 56.100 0.118 0.000 0.940 249 R CB -0.316 29.920 30.300 -0.105 0.000 0.839 249 R HN 0.199 nan 8.270 nan 0.000 0.429 250 I N 1.175 121.893 120.570 0.247 0.000 2.179 250 I HA -0.197 3.960 4.170 -0.021 0.000 0.242 250 I C 2.527 178.741 176.117 0.162 0.000 1.088 250 I CA 1.433 62.892 61.300 0.264 0.000 1.357 250 I CB -1.300 36.967 38.000 0.445 0.000 1.051 250 I HN 0.180 nan 8.210 nan 0.000 0.409 251 A N 0.783 123.673 122.820 0.117 0.000 1.968 251 A HA -0.137 4.171 4.320 -0.021 0.000 0.217 251 A C 2.485 179.871 177.584 -0.330 0.000 1.169 251 A CA 1.684 53.637 52.037 -0.140 0.000 0.638 251 A CB -0.640 18.206 19.000 -0.257 0.000 0.812 251 A HN 0.554 nan 8.150 nan 0.000 0.446 252 S N -0.498 115.163 115.700 -0.065 0.000 2.399 252 S HA -0.147 4.311 4.470 -0.021 0.000 0.231 252 S C 2.077 176.669 174.600 -0.013 0.000 1.022 252 S CA 1.030 59.259 58.200 0.048 0.000 0.983 252 S CB -0.397 63.020 63.200 0.362 0.000 0.803 252 S HN 0.488 nan 8.310 nan 0.000 0.480 253 R N 1.131 121.614 120.500 -0.027 0.000 2.062 253 R HA 0.182 4.510 4.340 -0.021 0.000 0.229 253 R C 2.364 178.422 176.300 -0.403 0.000 1.128 253 R CA 1.218 57.158 56.100 -0.267 0.000 0.960 253 R CB -0.919 29.347 30.300 -0.055 0.000 0.855 253 R HN 0.494 nan 8.270 nan 0.000 0.432 254 L N 0.163 121.203 121.223 -0.306 0.000 2.046 254 L HA -0.170 4.158 4.340 -0.021 0.000 0.208 254 L C 2.676 179.192 176.870 -0.589 0.000 1.077 254 L CA 1.408 56.069 54.840 -0.298 0.000 0.747 254 L CB -0.624 41.370 42.059 -0.108 0.000 0.896 254 L HN 0.186 nan 8.230 nan 0.000 0.432 255 A N 1.175 123.335 122.820 -1.099 0.000 1.883 255 A HA -0.280 4.028 4.320 -0.021 0.000 0.217 255 A C 2.288 179.338 177.584 -0.889 0.000 1.186 255 A CA 2.273 53.297 52.037 -1.689 0.000 0.624 255 A CB -0.463 17.629 19.000 -1.512 0.000 0.822 255 A HN 0.467 nan 8.150 nan 0.000 0.444 256 K N 0.349 120.240 120.400 -0.848 0.000 2.097 256 K HA -0.115 4.193 4.320 -0.021 0.000 0.205 256 K C 1.540 177.750 176.600 -0.650 0.000 1.050 256 K CA 1.987 57.594 56.287 -1.134 0.000 0.938 256 K CB -0.366 31.410 32.500 -1.206 0.000 0.718 256 K HN 0.555 nan 8.250 nan 0.000 0.442 257 E N 0.318 120.233 120.200 -0.475 0.000 2.152 257 E HA -0.117 4.220 4.350 -0.021 0.000 0.192 257 E C 1.133 177.651 176.600 -0.137 0.000 0.983 257 E CA 1.311 57.554 56.400 -0.263 0.000 0.818 257 E CB 0.123 29.697 29.700 -0.211 0.000 0.758 257 E HN 0.540 nan 8.360 nan 0.000 0.467 258 E N -1.194 118.936 120.200 -0.117 0.000 2.526 258 E HA 0.168 4.505 4.350 -0.021 0.000 0.208 258 E C 0.598 177.315 176.600 0.196 0.000 0.997 258 E CA 0.263 56.715 56.400 0.086 0.000 0.961 258 E CB 1.447 31.313 29.700 0.276 0.000 1.030 258 E HN 0.255 nan 8.360 nan 0.000 0.483 259 G N 1.628 110.499 108.800 0.119 0.000 2.132 259 G HA2 -0.189 3.759 3.960 -0.021 0.000 0.234 259 G HA3 -0.189 3.759 3.960 -0.021 0.000 0.234 259 G C -0.087 174.995 174.900 0.303 0.000 0.989 259 G CA 0.304 45.543 45.100 0.232 0.000 0.676 259 G HN 0.259 nan 8.290 nan 0.000 0.522 260 W N -1.000 120.353 121.300 0.088 0.000 3.330 260 W HA 0.863 5.511 4.660 -0.021 0.000 0.364 260 W C -0.576 175.996 176.519 0.088 0.000 1.369 260 W CA -1.624 55.742 57.345 0.035 0.000 1.094 260 W CB 0.585 30.026 29.460 -0.032 0.000 1.857 260 W HN 0.129 nan 8.180 nan 0.000 0.646 261 L N 1.040 122.400 121.223 0.227 0.000 2.422 261 L HA 0.727 5.055 4.340 -0.021 0.000 0.264 261 L C -0.587 176.420 176.870 0.229 0.000 0.984 261 L CA -1.021 53.871 54.840 0.086 0.000 0.819 261 L CB 1.933 43.993 42.059 0.001 0.000 1.330 261 L HN 0.577 nan 8.230 nan 0.000 0.410 262 A N 2.081 125.006 122.820 0.176 0.000 2.332 262 A HA 0.834 5.141 4.320 -0.021 0.000 0.300 262 A C -0.987 176.862 177.584 0.443 0.000 1.153 262 A CA -0.493 51.745 52.037 0.335 0.000 0.764 262 A CB 1.072 20.102 19.000 0.049 0.000 1.174 262 A HN 0.581 nan 8.150 nan 0.000 0.467 263 E N 0.644 121.139 120.200 0.491 0.000 2.367 263 E HA 0.201 4.538 4.350 -0.021 0.000 0.273 263 E C -0.982 175.854 176.600 0.393 0.000 0.903 263 E CA -0.598 56.099 56.400 0.495 0.000 0.764 263 E CB 1.562 31.616 29.700 0.591 0.000 1.252 263 E HN 0.795 nan 8.360 nan 0.000 0.446 264 H N 2.220 121.426 119.070 0.228 0.000 2.983 264 H HA 0.267 4.810 4.556 -0.022 0.000 0.222 264 H C -0.597 174.807 175.328 0.126 0.000 1.828 264 H CA -0.002 56.111 56.048 0.110 0.000 1.309 264 H CB -0.118 29.707 29.762 0.106 0.000 1.644 264 H HN 0.182 nan 8.280 nan 0.000 0.561 265 M N 3.054 122.737 119.600 0.139 0.000 2.393 265 M HA 0.181 4.648 4.480 -0.021 0.000 0.316 265 M C -0.655 175.652 176.300 0.011 0.000 1.087 265 M CA -1.367 53.951 55.300 0.031 0.000 0.937 265 M CB 2.425 35.095 32.600 0.116 0.000 1.668 265 M HN 0.246 nan 8.290 nan 0.000 0.438 266 L N 1.572 122.755 121.223 -0.068 0.000 2.464 266 L HA 0.626 4.953 4.340 -0.021 0.000 0.264 266 L C -0.950 175.940 176.870 0.034 0.000 1.199 266 L CA 0.228 55.061 54.840 -0.012 0.000 0.818 266 L CB 0.076 42.104 42.059 -0.052 0.000 1.102 266 L HN 0.547 nan 8.230 nan 0.000 0.473 267 I N 2.994 123.618 120.570 0.090 0.000 2.465 267 I HA 0.542 4.700 4.170 -0.021 0.000 0.291 267 I C -0.769 175.451 176.117 0.171 0.000 1.014 267 I CA -0.678 60.703 61.300 0.136 0.000 1.093 267 I CB 1.802 39.892 38.000 0.151 0.000 1.267 267 I HN 0.696 nan 8.210 nan 0.000 0.431 268 L N 3.521 124.859 121.223 0.191 0.000 2.350 268 L HA 1.047 5.375 4.340 -0.021 0.000 0.260 268 L C -0.308 176.662 176.870 0.166 0.000 1.015 268 L CA -0.496 54.447 54.840 0.172 0.000 0.821 268 L CB 1.699 43.817 42.059 0.097 0.000 1.370 268 L HN 0.512 nan 8.230 nan 0.000 0.416 269 G N 1.415 110.216 108.800 0.002 0.000 2.417 269 G HA2 0.679 4.627 3.960 -0.021 0.000 0.320 269 G HA3 0.679 4.627 3.960 -0.021 0.000 0.320 269 G C -1.406 173.402 174.900 -0.154 0.000 1.204 269 G CA -0.507 44.335 45.100 -0.431 0.000 0.923 269 G HN 0.897 nan 8.290 nan 0.000 0.466 270 I N 1.785 122.315 120.570 -0.066 0.000 2.465 270 I HA 0.553 4.710 4.170 -0.021 0.000 0.291 270 I C -0.452 175.781 176.117 0.193 0.000 1.014 270 I CA -0.434 60.952 61.300 0.143 0.000 1.093 270 I CB 2.026 40.205 38.000 0.298 0.000 1.267 270 I HN 0.380 nan 8.210 nan 0.000 0.431 271 T N 6.316 120.925 114.554 0.092 0.000 2.823 271 T HA 0.374 4.712 4.350 -0.021 0.000 0.279 271 T C -0.276 174.169 174.700 -0.425 0.000 0.998 271 T CA -0.705 61.351 62.100 -0.073 0.000 0.994 271 T CB 1.032 69.849 68.868 -0.085 0.000 0.960 271 T HN 0.722 nan 8.240 nan 0.000 0.448 272 N N 2.771 120.948 118.700 -0.872 0.000 2.447 272 N HA 0.361 5.088 4.740 -0.021 0.000 0.271 272 N C -2.426 172.459 175.510 -1.041 0.000 1.226 272 N CA -2.353 49.650 53.050 -1.745 0.000 0.980 272 N CB 0.074 37.288 38.487 -2.123 0.000 1.206 272 N HN 0.091 nan 8.380 nan 0.000 0.558 273 P HA -0.006 nan 4.420 nan 0.000 0.228 273 P C 0.140 177.237 177.300 -0.338 0.000 1.151 273 P CA 1.044 63.831 63.100 -0.522 0.000 0.770 273 P CB 0.197 31.660 31.700 -0.395 0.000 0.786 274 E N -1.200 118.787 120.200 -0.356 0.000 2.465 274 E HA 0.183 4.521 4.350 -0.021 0.000 0.191 274 E C 1.376 177.885 176.600 -0.153 0.000 1.053 274 E CA 0.364 56.643 56.400 -0.201 0.000 0.869 274 E CB -0.483 29.126 29.700 -0.151 0.000 0.977 274 E HN 0.184 nan 8.360 nan 0.000 0.483 275 G N 1.796 110.483 108.800 -0.190 0.000 2.143 275 G HA2 -0.305 3.643 3.960 -0.021 0.000 0.249 275 G HA3 -0.305 3.643 3.960 -0.021 0.000 0.249 275 G C 0.145 175.007 174.900 -0.064 0.000 0.981 275 G CA 0.345 45.376 45.100 -0.117 0.000 0.665 275 G HN 0.162 nan 8.290 nan 0.000 0.528 276 K N 0.246 120.612 120.400 -0.057 0.000 2.156 276 K HA 0.638 4.946 4.320 -0.021 0.000 0.271 276 K C 0.172 176.887 176.600 0.191 0.000 0.995 276 K CA -0.467 55.883 56.287 0.105 0.000 0.890 276 K CB 1.516 34.168 32.500 0.254 0.000 1.073 276 K HN 0.220 nan 8.250 nan 0.000 0.454 277 K N 2.497 122.993 120.400 0.160 0.000 2.292 277 K HA 0.364 4.671 4.320 -0.021 0.000 0.257 277 K C -1.090 175.551 176.600 0.068 0.000 0.940 277 K CA -0.661 55.696 56.287 0.116 0.000 0.811 277 K CB 0.826 33.323 32.500 -0.006 0.000 1.120 277 K HN 0.385 nan 8.250 nan 0.000 0.428 278 K N 2.780 123.203 120.400 0.039 0.000 2.375 278 K HA 0.306 4.614 4.320 -0.021 0.000 0.249 278 K C -1.426 175.105 176.600 -0.115 0.000 0.942 278 K CA -0.870 55.377 56.287 -0.068 0.000 0.806 278 K CB 1.643 33.975 32.500 -0.280 0.000 1.227 278 K HN 0.375 nan 8.250 nan 0.000 0.430 279 Y N 1.591 121.920 120.300 0.048 0.000 2.342 279 Y HA 0.424 4.961 4.550 -0.021 0.000 0.334 279 Y C -0.058 175.878 175.900 0.059 0.000 1.067 279 Y CA -0.664 57.475 58.100 0.066 0.000 1.128 279 Y CB 1.055 39.549 38.460 0.057 0.000 1.200 279 Y HN 0.186 nan 8.280 nan 0.000 0.464 280 L N 2.867 124.214 121.223 0.206 0.000 2.354 280 L HA 0.891 5.219 4.340 -0.021 0.000 0.269 280 L C -0.474 176.467 176.870 0.119 0.000 1.005 280 L CA -1.170 53.756 54.840 0.143 0.000 0.819 280 L CB 2.002 44.128 42.059 0.111 0.000 1.311 280 L HN 0.674 nan 8.230 nan 0.000 0.423 281 A N 1.780 124.646 122.820 0.077 0.000 2.340 281 A HA 0.955 5.263 4.320 -0.021 0.000 0.331 281 A C -0.809 176.722 177.584 -0.089 0.000 1.140 281 A CA -0.457 51.598 52.037 0.029 0.000 0.801 281 A CB 1.695 20.742 19.000 0.079 0.000 1.234 281 A HN 0.780 nan 8.150 nan 0.000 0.469 282 A N 0.562 123.266 122.820 -0.194 0.000 2.408 282 A HA 0.727 5.035 4.320 -0.021 0.000 0.295 282 A C -0.344 176.933 177.584 -0.511 0.000 1.040 282 A CA 0.175 51.937 52.037 -0.459 0.000 0.707 282 A CB 1.108 19.686 19.000 -0.704 0.000 1.235 282 A HN 2.232 nan 8.150 nan 0.000 0.418 283 A N 2.626 125.211 122.820 -0.392 0.000 2.322 283 A HA 0.730 5.038 4.320 -0.021 0.000 0.327 283 A C -1.042 176.537 177.584 -0.009 0.000 1.394 283 A CA -0.196 51.767 52.037 -0.123 0.000 0.921 283 A CB -0.412 18.724 19.000 0.227 0.000 1.153 283 A HN 0.602 nan 8.150 nan 0.000 0.523 284 F N 2.011 121.941 119.950 -0.033 0.000 2.507 284 F HA 0.607 5.124 4.527 -0.017 0.000 0.327 284 F C -2.222 173.555 175.800 -0.037 0.000 1.068 284 F CA -2.936 55.050 58.000 -0.024 0.000 0.965 284 F CB 1.068 40.071 39.000 0.005 0.000 1.192 284 F HN 0.272 nan 8.300 nan 0.000 0.476 285 P HA 0.095 nan 4.420 nan 0.000 0.271 285 P C -0.585 176.860 177.300 0.241 0.000 1.244 285 P CA -0.296 62.942 63.100 0.230 0.000 0.793 285 P CB 0.353 32.126 31.700 0.122 0.000 0.984 286 S N 0.525 116.435 115.700 0.349 0.000 2.552 286 S HA 0.266 4.723 4.470 -0.021 0.000 0.289 286 S C 0.723 175.410 174.600 0.146 0.000 1.304 286 S CA 0.713 59.092 58.200 0.298 0.000 1.063 286 S CB -0.775 62.615 63.200 0.316 0.000 0.848 286 S HN 0.719 nan 8.310 nan 0.000 0.499 287 A N 1.338 124.226 122.820 0.113 0.000 2.791 287 A HA -0.187 4.120 4.320 -0.021 0.000 0.292 287 A C 0.694 178.288 177.584 0.016 0.000 1.487 287 A CA 0.583 52.648 52.037 0.047 0.000 0.760 287 A CB -2.340 16.665 19.000 0.008 0.000 1.031 287 A HN 0.900 nan 8.150 nan 0.000 0.503 288 C N -1.039 118.307 119.300 0.077 0.000 3.101 288 C HA 0.591 5.039 4.460 -0.021 0.000 0.253 288 C C 1.790 176.947 174.990 0.278 0.000 1.754 288 C CA 0.107 59.144 59.018 0.033 0.000 1.756 288 C CB -0.584 27.132 27.740 -0.040 0.000 3.227 288 C HN 2.397 nan 8.230 nan 0.000 0.483 289 G N 1.480 110.474 108.800 0.323 0.000 2.159 289 G HA2 -0.216 3.732 3.960 -0.021 0.000 0.227 289 G HA3 -0.216 3.732 3.960 -0.021 0.000 0.227 289 G C 1.006 176.177 174.900 0.451 0.000 0.986 289 G CA 0.378 45.717 45.100 0.398 0.000 0.651 289 G HN 0.489 nan 8.290 nan 0.000 0.523 290 K N -0.175 120.480 120.400 0.425 0.000 2.009 290 K HA -0.097 4.211 4.320 -0.021 0.000 0.210 290 K C 2.612 179.297 176.600 0.142 0.000 1.049 290 K CA 1.989 58.441 56.287 0.276 0.000 0.929 290 K CB -0.404 32.155 32.500 0.099 0.000 0.714 290 K HN 0.385 nan 8.250 nan 0.000 0.440 291 T N 1.691 116.298 114.554 0.089 0.000 2.720 291 T HA -0.116 4.221 4.350 -0.021 0.000 0.268 291 T C 1.570 176.276 174.700 0.009 0.000 1.037 291 T CA 1.424 63.525 62.100 0.000 0.000 1.144 291 T CB -0.313 68.552 68.868 -0.005 0.000 0.864 291 T HN 0.202 nan 8.240 nan 0.000 0.444 292 N N 1.184 119.936 118.700 0.087 0.000 2.069 292 N HA -0.043 4.685 4.740 -0.021 0.000 0.191 292 N C 1.726 177.281 175.510 0.075 0.000 1.031 292 N CA 0.796 53.902 53.050 0.093 0.000 0.852 292 N CB -0.681 37.919 38.487 0.188 0.000 1.018 292 N HN 0.227 nan 8.380 nan 0.000 0.423 293 L N 0.891 122.196 121.223 0.137 0.000 2.072 293 L HA 0.052 4.380 4.340 -0.021 0.000 0.205 293 L C 2.092 179.004 176.870 0.069 0.000 1.079 293 L CA 1.321 56.244 54.840 0.137 0.000 0.752 293 L CB -0.776 41.473 42.059 0.317 0.000 0.906 293 L HN 0.131 nan 8.230 nan 0.000 0.436 294 A N 0.068 122.912 122.820 0.039 0.000 1.940 294 A HA -0.187 4.121 4.320 -0.021 0.000 0.219 294 A C 1.898 179.459 177.584 -0.038 0.000 1.176 294 A CA 2.103 54.138 52.037 -0.004 0.000 0.631 294 A CB -0.633 18.341 19.000 -0.042 0.000 0.814 294 A HN 0.623 nan 8.150 nan 0.000 0.446 295 M N -2.261 117.293 119.600 -0.076 0.000 2.692 295 M HA 0.456 4.924 4.480 -0.021 0.000 0.372 295 M C 0.281 176.548 176.300 -0.056 0.000 1.192 295 M CA -0.328 54.916 55.300 -0.092 0.000 0.928 295 M CB 0.017 32.505 32.600 -0.187 0.000 1.366 295 M HN 0.261 nan 8.290 nan 0.000 0.517 296 M N 2.725 122.311 119.600 -0.025 0.000 2.234 296 M HA -0.007 4.461 4.480 -0.021 0.000 0.326 296 M C -0.863 175.424 176.300 -0.022 0.000 1.077 296 M CA 1.423 56.711 55.300 -0.020 0.000 1.052 296 M CB 0.301 32.893 32.600 -0.013 0.000 1.607 296 M HN 0.561 nan 8.290 nan 0.000 0.445 297 N N 5.659 124.341 118.700 -0.030 0.000 2.527 297 N HA 0.434 5.162 4.740 -0.021 0.000 0.236 297 N C -2.560 172.935 175.510 -0.025 0.000 0.999 297 N CA -1.535 51.499 53.050 -0.026 0.000 0.935 297 N CB 1.024 39.488 38.487 -0.038 0.000 1.132 297 N HN 0.358 nan 8.380 nan 0.000 0.511 298 P HA 0.031 nan 4.420 nan 0.000 0.268 298 P C 0.620 177.910 177.300 -0.017 0.000 1.205 298 P CA -0.201 62.891 63.100 -0.014 0.000 0.771 298 P CB 0.897 32.627 31.700 0.050 0.000 0.858 299 T N -0.225 114.299 114.554 -0.051 0.000 3.054 299 T HA 0.090 4.427 4.350 -0.021 0.000 0.259 299 T C 0.806 175.496 174.700 -0.018 0.000 1.092 299 T CA 0.239 62.312 62.100 -0.046 0.000 1.121 299 T CB -0.407 68.413 68.868 -0.080 0.000 0.912 299 T HN 0.160 nan 8.240 nan 0.000 0.489 300 L N 2.926 124.138 121.223 -0.019 0.000 2.361 300 L HA 0.332 4.660 4.340 -0.021 0.000 0.278 300 L C -2.344 174.634 176.870 0.180 0.000 1.113 300 L CA -2.218 52.650 54.840 0.047 0.000 0.849 300 L CB 0.243 42.255 42.059 -0.079 0.000 1.155 300 L HN 0.003 nan 8.230 nan 0.000 0.452 301 P HA 0.066 nan 4.420 nan 0.000 0.265 301 P C 0.804 178.186 177.300 0.136 0.000 1.193 301 P CA 0.460 63.627 63.100 0.110 0.000 0.765 301 P CB 0.877 32.616 31.700 0.064 0.000 0.823 302 G N 0.477 109.308 108.800 0.051 0.000 2.176 302 G HA2 -0.223 3.724 3.960 -0.021 0.000 0.253 302 G HA3 -0.223 3.724 3.960 -0.021 0.000 0.253 302 G C -0.496 174.297 174.900 -0.178 0.000 0.979 302 G CA -0.565 44.490 45.100 -0.073 0.000 0.641 302 G HN 0.391 nan 8.290 nan 0.000 0.530 303 W N 0.855 122.112 121.300 -0.071 0.000 2.438 303 W HA 0.717 5.366 4.660 -0.019 0.000 0.324 303 W C 0.509 176.992 176.519 -0.060 0.000 1.119 303 W CA -0.622 56.673 57.345 -0.084 0.000 1.221 303 W CB 1.204 30.615 29.460 -0.082 0.000 1.253 303 W HN 0.128 nan 8.180 nan 0.000 0.555 304 K N 2.051 122.544 120.400 0.156 0.000 2.378 304 K HA 0.693 5.000 4.320 -0.021 0.000 0.252 304 K C -1.761 174.902 176.600 0.106 0.000 0.931 304 K CA -0.633 55.708 56.287 0.090 0.000 0.794 304 K CB 1.740 34.253 32.500 0.022 0.000 1.181 304 K HN 0.330 nan 8.250 nan 0.000 0.425 305 V N 3.461 123.421 119.914 0.076 0.000 2.495 305 V HA 0.406 4.513 4.120 -0.021 0.000 0.298 305 V C -0.828 175.287 176.094 0.034 0.000 1.031 305 V CA -0.688 61.648 62.300 0.060 0.000 0.871 305 V CB 1.736 33.591 31.823 0.054 0.000 0.988 305 V HN 0.854 nan 8.190 nan 0.000 0.432 306 E N 1.981 122.201 120.200 0.032 0.000 2.288 306 E HA 0.467 4.804 4.350 -0.021 0.000 0.268 306 E C -1.380 175.264 176.600 0.074 0.000 0.885 306 E CA -0.588 55.839 56.400 0.045 0.000 0.767 306 E CB 2.481 32.217 29.700 0.059 0.000 1.220 306 E HN 0.682 nan 8.360 nan 0.000 0.427 307 C N 2.943 122.285 119.300 0.070 0.000 2.295 307 C HA 0.365 4.813 4.460 -0.021 0.000 0.331 307 C C 1.270 176.357 174.990 0.162 0.000 1.280 307 C CA -0.300 58.769 59.018 0.085 0.000 1.746 307 C CB -0.323 27.418 27.740 0.003 0.000 2.328 307 C HN 0.700 nan 8.230 nan 0.000 0.521 308 V N 5.240 125.290 119.914 0.228 0.000 2.672 308 V HA 0.414 4.521 4.120 -0.021 0.000 0.242 308 V C 1.398 177.668 176.094 0.294 0.000 1.059 308 V CA 1.340 63.820 62.300 0.300 0.000 1.081 308 V CB -0.275 31.719 31.823 0.286 0.000 0.752 308 V HN 1.076 nan 8.190 nan 0.000 0.472 309 G N -0.055 108.895 108.800 0.251 0.000 2.601 309 G HA2 0.453 4.401 3.960 -0.021 0.000 0.291 309 G HA3 0.453 4.401 3.960 -0.021 0.000 0.291 309 G C -1.018 174.009 174.900 0.212 0.000 1.456 309 G CA 0.436 45.709 45.100 0.287 0.000 0.804 309 G HN 0.113 nan 8.290 nan 0.000 0.499 310 D N -1.355 119.193 120.400 0.246 0.000 2.469 310 D HA 0.198 4.825 4.640 -0.021 0.000 0.215 310 D C 0.337 176.694 176.300 0.094 0.000 1.154 310 D CA 0.240 54.305 54.000 0.109 0.000 0.832 310 D CB 1.285 42.084 40.800 -0.001 0.000 1.008 310 D HN 0.322 nan 8.370 nan 0.000 0.506 311 D N -0.477 119.990 120.400 0.113 0.000 2.464 311 D HA 0.291 4.919 4.640 -0.021 0.000 0.272 311 D C -0.354 176.019 176.300 0.122 0.000 1.224 311 D CA 0.261 54.326 54.000 0.108 0.000 1.118 311 D CB 1.028 41.914 40.800 0.144 0.000 1.710 311 D HN 0.088 nan 8.370 nan 0.000 0.479 312 I N 1.146 121.771 120.570 0.091 0.000 2.545 312 I HA 0.699 4.857 4.170 -0.021 0.000 0.292 312 I C -0.928 175.236 176.117 0.077 0.000 1.040 312 I CA -1.088 60.267 61.300 0.092 0.000 1.068 312 I CB 2.291 40.300 38.000 0.015 0.000 1.251 312 I HN 0.054 nan 8.210 nan 0.000 0.424 313 A N 5.208 128.140 122.820 0.187 0.000 2.355 313 A HA 0.762 5.070 4.320 -0.021 0.000 0.317 313 A C -1.949 175.915 177.584 0.467 0.000 1.094 313 A CA -0.373 51.797 52.037 0.221 0.000 0.764 313 A CB 0.925 20.054 19.000 0.215 0.000 1.230 313 A HN 0.607 nan 8.150 nan 0.000 0.448 314 W N 2.291 123.683 121.300 0.153 0.000 2.361 314 W HA 0.679 5.326 4.660 -0.021 0.000 0.314 314 W C -0.317 176.289 176.519 0.145 0.000 1.041 314 W CA -1.011 56.472 57.345 0.229 0.000 1.241 314 W CB 1.072 30.615 29.460 0.138 0.000 1.279 314 W HN 0.519 nan 8.180 nan 0.000 0.436 315 M N 3.363 123.204 119.600 0.402 0.000 2.530 315 M HA 0.520 4.988 4.480 -0.021 0.000 0.307 315 M C -0.519 175.858 176.300 0.129 0.000 1.161 315 M CA -0.983 54.416 55.300 0.165 0.000 0.903 315 M CB 3.295 35.945 32.600 0.084 0.000 1.711 315 M HN 0.265 nan 8.290 nan 0.000 0.451 316 K N 2.065 122.448 120.400 -0.029 0.000 2.561 316 K HA 0.457 4.764 4.320 -0.021 0.000 0.254 316 K C -1.935 174.594 176.600 -0.119 0.000 0.942 316 K CA -0.508 55.776 56.287 -0.004 0.000 0.818 316 K CB 1.793 34.308 32.500 0.025 0.000 1.306 316 K HN 0.514 nan 8.250 nan 0.000 0.435 317 F N 3.827 123.769 119.950 -0.013 0.000 2.543 317 F HA 0.039 4.553 4.527 -0.021 0.000 0.375 317 F C 1.095 176.875 175.800 -0.033 0.000 1.075 317 F CA 0.426 58.401 58.000 -0.041 0.000 1.225 317 F CB 0.421 39.376 39.000 -0.076 0.000 1.099 317 F HN 0.588 nan 8.300 nan 0.000 0.561 318 D N 2.182 122.654 120.400 0.120 0.000 2.451 318 D HA 0.320 4.948 4.640 -0.021 0.000 0.259 318 D C 1.091 177.429 176.300 0.064 0.000 1.201 318 D CA -0.299 53.736 54.000 0.060 0.000 1.028 318 D CB 0.326 41.135 40.800 0.015 0.000 1.095 318 D HN 0.449 nan 8.370 nan 0.000 0.539 319 A N -0.615 122.222 122.820 0.029 0.000 2.024 319 A HA -0.220 4.088 4.320 -0.021 0.000 0.220 319 A C 1.861 179.454 177.584 0.015 0.000 1.164 319 A CA 1.345 53.391 52.037 0.016 0.000 0.643 319 A CB -0.652 18.351 19.000 0.004 0.000 0.806 319 A HN 0.490 nan 8.150 nan 0.000 0.451 320 Q N -1.718 118.096 119.800 0.023 0.000 2.451 320 Q HA 0.158 4.486 4.340 -0.021 0.000 0.206 320 Q C 1.374 177.396 176.000 0.036 0.000 0.947 320 Q CA 0.879 56.694 55.803 0.020 0.000 0.937 320 Q CB -0.090 28.658 28.738 0.017 0.000 1.025 320 Q HN 1.048 nan 8.270 nan 0.000 0.511 321 G N 1.255 110.098 108.800 0.073 0.000 2.175 321 G HA2 -0.209 3.739 3.960 -0.021 0.000 0.244 321 G HA3 -0.209 3.739 3.960 -0.021 0.000 0.244 321 G C 0.063 175.124 174.900 0.267 0.000 0.982 321 G CA -0.123 45.050 45.100 0.121 0.000 0.641 321 G HN 0.286 nan 8.290 nan 0.000 0.527 322 N N 0.329 119.123 118.700 0.157 0.000 2.520 322 N HA 0.354 5.082 4.740 -0.021 0.000 0.273 322 N C -0.032 175.460 175.510 -0.030 0.000 1.155 322 N CA -0.261 52.841 53.050 0.088 0.000 0.967 322 N CB 1.714 40.215 38.487 0.023 0.000 1.092 322 N HN 0.278 nan 8.380 nan 0.000 0.457 323 L N 3.719 124.793 121.223 -0.248 0.000 2.342 323 L HA 0.170 4.498 4.340 -0.021 0.000 0.285 323 L C 0.110 176.809 176.870 -0.285 0.000 1.095 323 L CA 0.051 54.510 54.840 -0.634 0.000 0.843 323 L CB -0.158 41.389 42.059 -0.854 0.000 1.201 323 L HN 0.243 nan 8.230 nan 0.000 0.445 324 R N 4.680 125.046 120.500 -0.223 0.000 2.294 324 R HA 0.735 5.063 4.340 -0.021 0.000 0.319 324 R C -0.716 175.526 176.300 -0.097 0.000 0.984 324 R CA -0.455 55.565 56.100 -0.133 0.000 0.861 324 R CB 1.567 31.806 30.300 -0.103 0.000 1.104 324 R HN 0.724 nan 8.270 nan 0.000 0.451 325 A N 4.252 127.024 122.820 -0.080 0.000 2.355 325 A HA 0.692 5.000 4.320 -0.021 0.000 0.317 325 A C -0.202 177.366 177.584 -0.028 0.000 1.094 325 A CA -0.847 51.181 52.037 -0.014 0.000 0.764 325 A CB 0.910 19.922 19.000 0.020 0.000 1.230 325 A HN 0.767 nan 8.150 nan 0.000 0.448 326 I N -0.540 120.042 120.570 0.021 0.000 2.740 326 I HA 0.598 4.755 4.170 -0.021 0.000 0.303 326 I C -0.353 175.753 176.117 -0.018 0.000 1.044 326 I CA -0.996 60.295 61.300 -0.015 0.000 1.064 326 I CB 2.047 40.021 38.000 -0.044 0.000 1.249 326 I HN 0.466 nan 8.210 nan 0.000 0.433 327 N N 5.764 124.450 118.700 -0.022 0.000 2.408 327 N HA 0.365 5.093 4.740 -0.021 0.000 0.257 327 N C -1.710 173.683 175.510 -0.196 0.000 1.064 327 N CA -2.542 50.482 53.050 -0.043 0.000 0.952 327 N CB 1.039 39.600 38.487 0.124 0.000 1.093 327 N HN 0.481 nan 8.380 nan 0.000 0.490 328 P HA -0.026 nan 4.420 nan 0.000 0.229 328 P C -0.407 176.678 177.300 -0.359 0.000 1.160 328 P CA 0.852 63.538 63.100 -0.690 0.000 0.777 328 P CB 0.574 31.365 31.700 -1.515 0.000 0.814 329 E N -0.074 120.004 120.200 -0.203 0.000 2.280 329 E HA 0.157 4.495 4.350 -0.021 0.000 0.261 329 E C 0.246 176.845 176.600 -0.001 0.000 1.088 329 E CA -0.423 55.914 56.400 -0.104 0.000 0.915 329 E CB 0.454 30.103 29.700 -0.085 0.000 1.141 329 E HN -0.122 nan 8.360 nan 0.000 0.433 330 N N -0.685 117.999 118.700 -0.026 0.000 2.171 330 N HA 0.165 4.893 4.740 -0.021 0.000 0.212 330 N C -0.645 174.775 175.510 -0.150 0.000 1.184 330 N CA 0.021 53.097 53.050 0.043 0.000 0.888 330 N CB 1.167 39.666 38.487 0.020 0.000 1.038 330 N HN 0.495 nan 8.380 nan 0.000 0.517 331 G N -1.051 107.573 108.800 -0.294 0.000 2.663 331 G HA2 0.503 4.450 3.960 -0.021 0.000 0.299 331 G HA3 0.503 4.450 3.960 -0.021 0.000 0.299 331 G C -1.828 172.764 174.900 -0.513 0.000 1.372 331 G CA -0.612 44.208 45.100 -0.466 0.000 0.781 331 G HN -0.010 nan 8.290 nan 0.000 0.491 332 F N 0.009 119.989 119.950 0.049 0.000 2.467 332 F HA 0.540 5.055 4.527 -0.020 0.000 0.336 332 F C -0.571 175.296 175.800 0.111 0.000 1.123 332 F CA -1.262 56.794 58.000 0.094 0.000 0.964 332 F CB 2.125 41.220 39.000 0.159 0.000 1.136 332 F HN 0.300 nan 8.300 nan 0.000 0.447 333 F N 3.250 123.217 119.950 0.029 0.000 2.344 333 F HA 0.679 5.194 4.527 -0.020 0.000 0.344 333 F C 0.365 175.973 175.800 -0.319 0.000 1.140 333 F CA -0.914 56.994 58.000 -0.153 0.000 1.256 333 F CB -0.085 38.836 39.000 -0.132 0.000 1.573 333 F HN 0.484 nan 8.300 nan 0.000 0.547 334 G N 2.590 110.798 108.800 -0.986 0.000 2.389 334 G HA2 0.463 4.410 3.960 -0.021 0.000 0.317 334 G HA3 0.463 4.410 3.960 -0.021 0.000 0.317 334 G C -0.913 173.212 174.900 -1.292 0.000 1.137 334 G CA -0.678 43.726 45.100 -1.160 0.000 0.870 334 G HN 0.255 nan 8.290 nan 0.000 0.496 335 V N 1.761 121.268 119.914 -0.680 0.000 2.540 335 V HA 0.218 4.325 4.120 -0.021 0.000 0.297 335 V C 1.473 177.263 176.094 -0.506 0.000 1.024 335 V CA 0.709 62.712 62.300 -0.494 0.000 1.105 335 V CB 0.666 32.339 31.823 -0.249 0.000 0.938 335 V HN 0.989 nan 8.190 nan 0.000 0.482 336 A N 7.850 130.336 122.820 -0.556 0.000 1.835 336 A HA 0.187 4.495 4.320 -0.021 0.000 0.213 336 A C -1.355 175.596 177.584 -1.054 0.000 1.210 336 A CA 0.550 52.079 52.037 -0.847 0.000 0.605 336 A CB -1.137 17.306 19.000 -0.929 0.000 0.860 336 A HN 0.727 nan 8.150 nan 0.000 0.447 337 P HA 0.259 nan 4.420 nan 0.000 0.264 337 P C 0.783 177.991 177.300 -0.154 0.000 1.183 337 P CA 1.896 64.801 63.100 -0.324 0.000 0.763 337 P CB 0.473 32.091 31.700 -0.136 0.000 0.807 338 G N 1.563 110.384 108.800 0.035 0.000 2.217 338 G HA2 -0.216 3.732 3.960 -0.021 0.000 0.246 338 G HA3 -0.216 3.732 3.960 -0.021 0.000 0.246 338 G C 0.206 175.132 174.900 0.043 0.000 0.990 338 G CA 0.042 45.174 45.100 0.053 0.000 0.627 338 G HN 0.592 nan 8.290 nan 0.000 0.522 339 T N 2.019 116.619 114.554 0.076 0.000 2.779 339 T HA 0.577 4.915 4.350 -0.021 0.000 0.296 339 T C 0.407 175.271 174.700 0.273 0.000 0.938 339 T CA 0.787 62.970 62.100 0.139 0.000 1.119 339 T CB 1.288 70.223 68.868 0.112 0.000 0.891 339 T HN 1.454 nan 8.240 nan 0.000 0.526 340 S N 1.469 117.193 115.700 0.042 0.000 2.656 340 S HA 0.406 4.864 4.470 -0.021 0.000 0.273 340 S C 1.001 175.546 174.600 -0.091 0.000 1.168 340 S CA -0.893 57.295 58.200 -0.021 0.000 0.817 340 S CB 0.758 63.912 63.200 -0.076 0.000 1.146 340 S HN 0.185 nan 8.310 nan 0.000 0.475 341 V N 1.676 121.534 119.914 -0.093 0.000 2.469 341 V HA -0.172 3.936 4.120 -0.021 0.000 0.251 341 V C 2.655 178.667 176.094 -0.138 0.000 1.064 341 V CA 2.448 64.688 62.300 -0.100 0.000 1.066 341 V CB -1.093 30.682 31.823 -0.080 0.000 0.667 341 V HN 0.977 nan 8.190 nan 0.000 0.461 342 K N 0.655 120.948 120.400 -0.178 0.000 2.076 342 K HA -0.159 4.149 4.320 -0.021 0.000 0.204 342 K C 2.230 178.580 176.600 -0.417 0.000 1.051 342 K CA 1.881 58.024 56.287 -0.239 0.000 0.949 342 K CB -0.187 32.181 32.500 -0.220 0.000 0.726 342 K HN 0.637 nan 8.250 nan 0.000 0.443 343 T N -2.253 111.966 114.554 -0.559 0.000 3.031 343 T HA 0.051 4.389 4.350 -0.021 0.000 0.254 343 T C 0.827 175.277 174.700 -0.416 0.000 1.060 343 T CA 0.250 61.776 62.100 -0.957 0.000 1.135 343 T CB 0.134 68.389 68.868 -1.022 0.000 0.896 343 T HN 0.079 nan 8.240 nan 0.000 0.472 344 N N 1.354 119.913 118.700 -0.235 0.000 2.785 344 N HA 0.263 4.991 4.740 -0.021 0.000 0.224 344 N C -2.564 172.882 175.510 -0.107 0.000 1.448 344 N CA -1.512 51.462 53.050 -0.127 0.000 0.748 344 N CB 1.636 40.076 38.487 -0.078 0.000 1.385 344 N HN 0.025 nan 8.380 nan 0.000 0.538 345 P HA -0.077 nan 4.420 nan 0.000 0.217 345 P C 0.836 178.085 177.300 -0.085 0.000 1.150 345 P CA 1.031 64.079 63.100 -0.087 0.000 0.832 345 P CB 0.581 32.234 31.700 -0.078 0.000 0.787 346 N N 0.155 118.803 118.700 -0.088 0.000 2.244 346 N HA -0.078 4.650 4.740 -0.021 0.000 0.183 346 N C 1.883 177.318 175.510 -0.124 0.000 1.016 346 N CA 1.380 54.375 53.050 -0.092 0.000 0.866 346 N CB -0.722 37.713 38.487 -0.087 0.000 0.980 346 N HN 0.126 nan 8.380 nan 0.000 0.430 347 A N 1.530 124.258 122.820 -0.152 0.000 1.898 347 A HA -0.049 4.259 4.320 -0.021 0.000 0.216 347 A C 2.135 179.573 177.584 -0.243 0.000 1.181 347 A CA 0.706 52.605 52.037 -0.230 0.000 0.620 347 A CB -0.354 18.519 19.000 -0.212 0.000 0.819 347 A HN 0.085 nan 8.150 nan 0.000 0.442 348 I N 0.035 120.516 120.570 -0.148 0.000 2.208 348 I HA -0.247 3.911 4.170 -0.021 0.000 0.245 348 I C 2.166 178.217 176.117 -0.111 0.000 1.097 348 I CA 1.810 63.048 61.300 -0.104 0.000 1.363 348 I CB -1.161 36.800 38.000 -0.064 0.000 1.051 348 I HN 0.352 nan 8.210 nan 0.000 0.413 349 K N 0.052 120.394 120.400 -0.097 0.000 2.211 349 K HA -0.081 4.226 4.320 -0.021 0.000 0.203 349 K C 1.988 178.540 176.600 -0.080 0.000 1.050 349 K CA 1.393 57.636 56.287 -0.075 0.000 0.945 349 K CB -0.147 32.319 32.500 -0.056 0.000 0.732 349 K HN 0.314 nan 8.250 nan 0.000 0.451 350 T N 1.611 116.099 114.554 -0.109 0.000 2.857 350 T HA -0.033 4.305 4.350 -0.021 0.000 0.266 350 T C 1.702 176.329 174.700 -0.122 0.000 1.048 350 T CA 1.053 63.097 62.100 -0.094 0.000 1.139 350 T CB -0.126 68.697 68.868 -0.075 0.000 0.874 350 T HN 0.369 nan 8.240 nan 0.000 0.455 351 I N -0.669 119.782 120.570 -0.198 0.000 3.812 351 I HA 0.244 4.402 4.170 -0.021 0.000 0.320 351 I C 1.694 177.759 176.117 -0.086 0.000 1.276 351 I CA 0.287 61.466 61.300 -0.203 0.000 1.164 351 I CB -0.420 37.362 38.000 -0.364 0.000 1.009 351 I HN 0.099 nan 8.210 nan 0.000 0.431 352 Q N 2.502 122.230 119.800 -0.120 0.000 2.435 352 Q HA 0.052 4.380 4.340 -0.021 0.000 0.207 352 Q C 0.162 176.141 176.000 -0.034 0.000 0.956 352 Q CA 0.742 56.441 55.803 -0.173 0.000 0.917 352 Q CB 0.258 28.934 28.738 -0.103 0.000 0.997 352 Q HN 0.685 nan 8.270 nan 0.000 0.497 353 K N -1.033 119.375 120.400 0.014 0.000 2.508 353 K HA 0.296 4.603 4.320 -0.021 0.000 0.260 353 K C -0.740 175.916 176.600 0.093 0.000 0.949 353 K CA -0.883 55.450 56.287 0.077 0.000 0.834 353 K CB 1.143 33.685 32.500 0.070 0.000 1.365 353 K HN -0.210 nan 8.250 nan 0.000 0.437 354 N N 0.202 118.998 118.700 0.161 0.000 2.716 354 N HA -0.141 4.587 4.740 -0.021 0.000 0.250 354 N C -1.259 174.364 175.510 0.188 0.000 1.033 354 N CA 1.495 54.676 53.050 0.219 0.000 0.727 354 N CB -1.354 37.230 38.487 0.161 0.000 0.950 354 N HN 0.768 nan 8.380 nan 0.000 0.541 355 T N 0.723 115.382 114.554 0.175 0.000 2.841 355 T HA 0.633 4.971 4.350 -0.021 0.000 0.283 355 T C 0.685 175.431 174.700 0.076 0.000 1.000 355 T CA -0.507 61.603 62.100 0.017 0.000 0.977 355 T CB 1.847 70.591 68.868 -0.207 0.000 0.979 355 T HN 0.063 nan 8.240 nan 0.000 0.446 356 I N 3.415 124.002 120.570 0.028 0.000 2.321 356 I HA 0.433 4.591 4.170 -0.021 0.000 0.291 356 I C -0.783 175.344 176.117 0.018 0.000 0.998 356 I CA -0.645 60.753 61.300 0.164 0.000 1.227 356 I CB 0.831 38.934 38.000 0.171 0.000 1.368 356 I HN 0.490 nan 8.210 nan 0.000 0.466 357 F N 3.366 123.506 119.950 0.317 0.000 2.422 357 F HA 0.500 5.014 4.527 -0.022 0.000 0.333 357 F C 0.445 176.409 175.800 0.272 0.000 1.095 357 F CA -0.431 57.735 58.000 0.278 0.000 1.038 357 F CB 1.990 41.170 39.000 0.299 0.000 1.156 357 F HN 0.252 nan 8.300 nan 0.000 0.483 358 T N 2.784 117.559 114.554 0.370 0.000 2.881 358 T HA 0.252 4.590 4.350 -0.021 0.000 0.291 358 T C -0.369 174.416 174.700 0.143 0.000 0.990 358 T CA -0.849 61.402 62.100 0.253 0.000 0.976 358 T CB 0.965 69.986 68.868 0.254 0.000 0.970 358 T HN 0.613 nan 8.240 nan 0.000 0.438 359 N N 0.199 118.979 118.700 0.134 0.000 2.782 359 N HA -0.139 4.589 4.740 -0.021 0.000 0.251 359 N C 0.132 175.733 175.510 0.151 0.000 1.101 359 N CA 1.126 54.251 53.050 0.125 0.000 0.764 359 N CB -1.736 36.662 38.487 -0.149 0.000 1.122 359 N HN 0.705 nan 8.380 nan 0.000 0.561 360 V N -3.056 116.997 119.914 0.232 0.000 3.109 360 V HA 0.913 5.020 4.120 -0.021 0.000 0.317 360 V C 0.973 177.213 176.094 0.244 0.000 1.074 360 V CA -0.527 61.933 62.300 0.266 0.000 1.033 360 V CB 1.658 33.730 31.823 0.415 0.000 1.111 360 V HN 0.274 nan 8.190 nan 0.000 0.458 361 A N 1.121 124.058 122.820 0.195 0.000 2.332 361 A HA 0.550 4.857 4.320 -0.021 0.000 0.258 361 A C 0.096 177.734 177.584 0.090 0.000 1.087 361 A CA -0.342 51.765 52.037 0.117 0.000 0.802 361 A CB 0.330 19.351 19.000 0.034 0.000 1.042 361 A HN 1.033 nan 8.150 nan 0.000 0.489 362 E N 0.227 120.460 120.200 0.056 0.000 2.187 362 E HA 0.454 4.792 4.350 -0.021 0.000 0.268 362 E C -0.345 176.241 176.600 -0.023 0.000 0.896 362 E CA -0.529 55.881 56.400 0.017 0.000 0.766 362 E CB 1.254 30.971 29.700 0.029 0.000 1.142 362 E HN 0.788 nan 8.360 nan 0.000 0.408 363 T N 0.470 114.986 114.554 -0.064 0.000 2.899 363 T HA 0.121 4.458 4.350 -0.021 0.000 0.284 363 T C 1.307 175.953 174.700 -0.091 0.000 1.004 363 T CA -0.152 61.884 62.100 -0.107 0.000 1.043 363 T CB 1.492 70.272 68.868 -0.147 0.000 1.013 363 T HN 0.422 nan 8.240 nan 0.000 0.518 364 S N 0.337 115.985 115.700 -0.086 0.000 2.469 364 S HA -0.133 4.325 4.470 -0.021 0.000 0.238 364 S C 1.175 175.724 174.600 -0.084 0.000 0.998 364 S CA 0.831 58.988 58.200 -0.070 0.000 0.957 364 S CB -0.624 62.540 63.200 -0.059 0.000 0.764 364 S HN 0.914 nan 8.310 nan 0.000 0.514 365 D N 0.522 120.857 120.400 -0.108 0.000 2.325 365 D HA 0.259 4.887 4.640 -0.021 0.000 0.225 365 D C 1.204 177.397 176.300 -0.177 0.000 1.096 365 D CA 0.371 54.295 54.000 -0.127 0.000 0.844 365 D CB -0.649 40.077 40.800 -0.123 0.000 0.925 365 D HN 0.544 nan 8.370 nan 0.000 0.513 366 G N -0.766 107.932 108.800 -0.170 0.000 2.137 366 G HA2 -0.107 3.841 3.960 -0.021 0.000 0.237 366 G HA3 -0.107 3.841 3.960 -0.021 0.000 0.237 366 G C 0.506 175.209 174.900 -0.328 0.000 1.002 366 G CA -0.099 44.876 45.100 -0.208 0.000 0.702 366 G HN 0.792 nan 8.290 nan 0.000 0.515 367 G N -1.499 107.128 108.800 -0.289 0.000 2.552 367 G HA2 0.886 4.834 3.960 -0.021 0.000 0.318 367 G HA3 0.886 4.834 3.960 -0.021 0.000 0.318 367 G C 0.224 175.093 174.900 -0.052 0.000 1.240 367 G CA 0.099 45.033 45.100 -0.277 0.000 1.002 367 G HN 1.537 nan 8.290 nan 0.000 0.493 368 V N -2.632 117.299 119.914 0.028 0.000 2.732 368 V HA 0.820 4.928 4.120 -0.021 0.000 0.310 368 V C -1.102 174.859 176.094 -0.221 0.000 1.053 368 V CA -1.137 61.061 62.300 -0.169 0.000 0.957 368 V CB 1.463 32.985 31.823 -0.502 0.000 1.018 368 V HN 0.655 nan 8.190 nan 0.000 0.452 369 Y N 3.138 123.222 120.300 -0.361 0.000 2.544 369 Y HA 0.793 5.331 4.550 -0.021 0.000 0.342 369 Y C -1.113 174.655 175.900 -0.220 0.000 1.062 369 Y CA -0.929 56.895 58.100 -0.459 0.000 1.023 369 Y CB 2.194 40.495 38.460 -0.266 0.000 1.308 369 Y HN 1.088 nan 8.280 nan 0.000 0.457 370 W N 1.233 122.303 121.300 -0.383 0.000 3.005 370 W HA 0.648 5.294 4.660 -0.022 0.000 0.343 370 W C -1.486 174.837 176.519 -0.327 0.000 1.243 370 W CA -1.149 56.035 57.345 -0.268 0.000 1.186 370 W CB 0.298 29.664 29.460 -0.156 0.000 1.453 370 W HN 0.327 nan 8.180 nan 0.000 0.575 371 E N 0.963 121.236 120.200 0.121 0.000 2.417 371 E HA 0.408 4.745 4.350 -0.021 0.000 0.261 371 E C 1.069 177.760 176.600 0.151 0.000 1.000 371 E CA 2.155 58.603 56.400 0.080 0.000 0.919 371 E CB 0.346 30.088 29.700 0.070 0.000 0.955 371 E HN 1.104 nan 8.360 nan 0.000 0.455 372 G N 3.153 111.992 108.800 0.066 0.000 2.157 372 G HA2 -0.328 3.620 3.960 -0.021 0.000 0.248 372 G HA3 -0.328 3.620 3.960 -0.021 0.000 0.248 372 G C 0.861 175.787 174.900 0.043 0.000 0.979 372 G CA 0.254 45.395 45.100 0.069 0.000 0.650 372 G HN 0.623 nan 8.290 nan 0.000 0.529 373 I N 0.012 120.510 120.570 -0.119 0.000 2.614 373 I HA 0.037 4.195 4.170 -0.021 0.000 0.258 373 I C 1.321 177.300 176.117 -0.230 0.000 1.189 373 I CA 1.399 62.510 61.300 -0.316 0.000 1.462 373 I CB 0.003 37.365 38.000 -1.064 0.000 1.092 373 I HN 0.199 nan 8.210 nan 0.000 0.442 374 D N 2.320 122.616 120.400 -0.172 0.000 2.837 374 D HA -0.202 4.426 4.640 -0.021 0.000 0.230 374 D C -0.402 175.850 176.300 -0.080 0.000 1.152 374 D CA 0.889 54.834 54.000 -0.090 0.000 0.736 374 D CB -0.810 39.945 40.800 -0.075 0.000 1.084 374 D HN 0.595 nan 8.370 nan 0.000 0.429 375 E N 0.732 120.878 120.200 -0.090 0.000 2.216 375 E HA 0.351 4.689 4.350 -0.021 0.000 0.260 375 E C -2.113 174.534 176.600 0.079 0.000 0.880 375 E CA -1.568 54.818 56.400 -0.024 0.000 0.765 375 E CB 1.986 31.655 29.700 -0.052 0.000 1.174 375 E HN 0.091 nan 8.360 nan 0.000 0.417 376 P HA 0.192 nan 4.420 nan 0.000 0.274 376 P C -0.619 176.713 177.300 0.054 0.000 1.231 376 P CA -0.245 62.900 63.100 0.075 0.000 0.790 376 P CB 1.055 32.776 31.700 0.035 0.000 0.951 377 L N 1.085 122.320 121.223 0.020 0.000 2.334 377 L HA 0.582 4.910 4.340 -0.021 0.000 0.275 377 L C 0.866 177.714 176.870 -0.036 0.000 1.036 377 L CA -1.279 53.540 54.840 -0.034 0.000 0.807 377 L CB 1.260 43.243 42.059 -0.126 0.000 1.231 377 L HN 0.408 nan 8.230 nan 0.000 0.438 378 A N 3.158 125.954 122.820 -0.040 0.000 2.520 378 A HA 0.343 4.650 4.320 -0.021 0.000 0.235 378 A C -2.152 175.406 177.584 -0.042 0.000 1.065 378 A CA -0.855 51.160 52.037 -0.036 0.000 0.764 378 A CB -0.758 18.220 19.000 -0.037 0.000 1.002 378 A HN 0.470 nan 8.150 nan 0.000 0.502 379 P HA 0.202 nan 4.420 nan 0.000 0.264 379 P C 0.976 178.252 177.300 -0.039 0.000 1.183 379 P CA 1.446 64.525 63.100 -0.035 0.000 0.763 379 P CB 0.698 32.382 31.700 -0.028 0.000 0.807 380 G N 1.537 110.311 108.800 -0.043 0.000 2.308 380 G HA2 -0.226 3.721 3.960 -0.021 0.000 0.221 380 G HA3 -0.226 3.721 3.960 -0.021 0.000 0.221 380 G C -0.016 174.853 174.900 -0.052 0.000 1.032 380 G CA -0.088 44.986 45.100 -0.043 0.000 0.623 380 G HN 0.555 nan 8.290 nan 0.000 0.506 381 V N 3.529 123.405 119.914 -0.064 0.000 2.485 381 V HA 0.477 4.584 4.120 -0.021 0.000 0.287 381 V C 1.179 177.220 176.094 -0.089 0.000 1.022 381 V CA 0.882 63.133 62.300 -0.083 0.000 1.067 381 V CB 0.665 32.427 31.823 -0.102 0.000 0.967 381 V HN 0.848 nan 8.190 nan 0.000 0.479 382 T N 3.544 118.051 114.554 -0.077 0.000 2.948 382 T HA 0.818 5.155 4.350 -0.021 0.000 0.285 382 T C -0.564 174.100 174.700 -0.060 0.000 1.019 382 T CA -0.804 61.263 62.100 -0.056 0.000 1.013 382 T CB 1.853 70.702 68.868 -0.031 0.000 1.117 382 T HN 0.312 nan 8.240 nan 0.000 0.533 383 I N 1.019 121.590 120.570 0.003 0.000 2.466 383 I HA 0.343 4.501 4.170 -0.021 0.000 0.289 383 I C -0.276 175.907 176.117 0.109 0.000 1.026 383 I CA -0.802 60.520 61.300 0.037 0.000 1.078 383 I CB 2.394 40.461 38.000 0.111 0.000 1.249 383 I HN 0.659 nan 8.210 nan 0.000 0.429 384 T N 4.249 118.842 114.554 0.065 0.000 2.767 384 T HA 0.297 4.634 4.350 -0.021 0.000 0.284 384 T C 0.340 175.086 174.700 0.077 0.000 0.973 384 T CA -0.584 61.562 62.100 0.077 0.000 0.996 384 T CB 1.153 70.048 68.868 0.044 0.000 0.927 384 T HN 0.746 nan 8.240 nan 0.000 0.456 385 S N 3.701 119.455 115.700 0.090 0.000 2.626 385 S HA 0.148 4.605 4.470 -0.021 0.000 0.257 385 S C 1.510 176.152 174.600 0.070 0.000 1.288 385 S CA -0.920 57.303 58.200 0.038 0.000 0.980 385 S CB 0.339 63.559 63.200 0.032 0.000 0.975 385 S HN 0.922 nan 8.310 nan 0.000 0.577 386 W N 0.348 121.637 121.300 -0.018 0.000 2.611 386 W HA 0.121 4.768 4.660 -0.022 0.000 0.251 386 W C 0.440 176.966 176.519 0.012 0.000 1.265 386 W CA 0.422 57.772 57.345 0.009 0.000 1.295 386 W CB -0.751 28.722 29.460 0.022 0.000 1.129 386 W HN 0.621 nan 8.180 nan 0.000 0.630 387 K N 1.084 121.077 120.400 -0.678 0.000 2.417 387 K HA -0.058 4.250 4.320 -0.021 0.000 0.196 387 K C 0.372 176.809 176.600 -0.271 0.000 1.023 387 K CA 0.083 55.969 56.287 -0.668 0.000 1.122 387 K CB -0.409 31.673 32.500 -0.696 0.000 0.850 387 K HN -0.118 nan 8.250 nan 0.000 0.521 388 N N 1.920 120.538 118.700 -0.137 0.000 2.758 388 N HA -0.163 4.565 4.740 -0.021 0.000 0.248 388 N C -1.480 174.010 175.510 -0.033 0.000 1.076 388 N CA 0.992 54.013 53.050 -0.048 0.000 0.696 388 N CB -0.916 37.550 38.487 -0.035 0.000 0.979 388 N HN 0.260 nan 8.380 nan 0.000 0.550 389 K N -0.117 120.272 120.400 -0.019 0.000 2.395 389 K HA 0.361 4.669 4.320 -0.021 0.000 0.247 389 K C -0.379 176.263 176.600 0.070 0.000 0.973 389 K CA -0.914 55.381 56.287 0.014 0.000 0.828 389 K CB 1.110 33.614 32.500 0.007 0.000 1.272 389 K HN -0.013 nan 8.250 nan 0.000 0.439 390 E N 1.161 121.399 120.200 0.064 0.000 2.324 390 E HA -0.000 4.337 4.350 -0.021 0.000 0.271 390 E C -1.217 175.472 176.600 0.149 0.000 1.028 390 E CA 0.225 56.677 56.400 0.086 0.000 0.890 390 E CB 0.590 30.311 29.700 0.034 0.000 1.004 390 E HN 0.402 nan 8.360 nan 0.000 0.431 391 W N 3.657 124.948 121.300 -0.015 0.000 2.632 391 W HA 0.358 5.002 4.660 -0.026 0.000 0.328 391 W C -0.498 176.015 176.519 -0.010 0.000 1.044 391 W CA -0.605 56.740 57.345 0.001 0.000 1.225 391 W CB 1.044 30.524 29.460 0.033 0.000 1.396 391 W HN 0.332 nan 8.180 nan 0.000 0.499 392 R N 5.307 125.350 120.500 -0.761 0.000 2.750 392 R HA 0.322 4.649 4.340 -0.021 0.000 0.281 392 R C -1.873 173.530 176.300 -1.495 0.000 0.972 392 R CA -1.716 53.915 56.100 -0.781 0.000 0.912 392 R CB 1.818 31.876 30.300 -0.403 0.000 1.187 392 R HN 0.195 nan 8.270 nan 0.000 0.464 393 P HA -0.271 nan 4.420 nan 0.000 0.219 393 P C 0.476 177.520 177.300 -0.426 0.000 1.149 393 P CA 1.474 64.199 63.100 -0.626 0.000 0.835 393 P CB 0.260 31.866 31.700 -0.157 0.000 0.778 394 Q N -1.947 117.615 119.800 -0.397 0.000 2.280 394 Q HA 0.056 4.384 4.340 -0.021 0.000 0.202 394 Q C 0.569 176.436 176.000 -0.222 0.000 0.903 394 Q CA 0.626 56.294 55.803 -0.226 0.000 0.948 394 Q CB -0.909 27.733 28.738 -0.161 0.000 1.058 394 Q HN 0.080 nan 8.270 nan 0.000 0.493 395 D N 1.315 121.500 120.400 -0.359 0.000 2.336 395 D HA -0.069 4.559 4.640 -0.021 0.000 0.229 395 D C 0.562 176.850 176.300 -0.019 0.000 1.061 395 D CA 0.769 54.627 54.000 -0.238 0.000 0.875 395 D CB 0.052 40.589 40.800 -0.437 0.000 0.904 395 D HN 0.618 nan 8.370 nan 0.000 0.525 396 E N 0.110 120.323 120.200 0.021 0.000 4.724 396 E HA -0.329 4.009 4.350 -0.021 0.000 0.169 396 E C -0.212 176.485 176.600 0.161 0.000 1.223 396 E CA 1.633 58.080 56.400 0.079 0.000 2.386 396 E CB -1.232 28.499 29.700 0.051 0.000 1.790 396 E HN 0.552 nan 8.360 nan 0.000 0.449 397 E N 2.820 123.156 120.200 0.226 0.000 2.318 397 E HA 0.529 4.866 4.350 -0.021 0.000 0.265 397 E C -2.321 174.555 176.600 0.460 0.000 1.069 397 E CA -1.630 54.941 56.400 0.285 0.000 0.893 397 E CB 1.128 30.981 29.700 0.254 0.000 1.076 397 E HN 0.080 nan 8.360 nan 0.000 0.414 398 P HA -0.045 nan 4.420 nan 0.000 0.274 398 P C 0.873 178.167 177.300 -0.010 0.000 1.231 398 P CA -0.502 62.718 63.100 0.199 0.000 0.790 398 P CB 0.897 32.639 31.700 0.070 0.000 0.951 399 C N 0.700 119.596 119.300 -0.674 0.000 2.446 399 C HA 0.375 4.822 4.460 -0.021 0.000 0.279 399 C C 1.122 176.024 174.990 -0.147 0.000 1.366 399 C CA 0.444 58.829 59.018 -1.054 0.000 1.763 399 C CB -1.434 25.287 27.740 -1.699 0.000 1.929 399 C HN 0.628 nan 8.230 nan 0.000 0.509 400 A N 0.068 122.854 122.820 -0.057 0.000 2.355 400 A HA 0.562 4.869 4.320 -0.021 0.000 0.324 400 A C -0.343 177.063 177.584 -0.297 0.000 1.117 400 A CA -0.365 51.665 52.037 -0.012 0.000 0.785 400 A CB 0.102 19.136 19.000 0.058 0.000 1.254 400 A HN 0.596 nan 8.150 nan 0.000 0.453 401 H N 2.323 120.821 119.070 -0.955 0.000 2.928 401 H HA 0.071 4.618 4.556 -0.016 0.000 0.338 401 H C -1.731 173.294 175.328 -0.506 0.000 1.047 401 H CA -0.723 54.665 56.048 -1.100 0.000 1.435 401 H CB 1.178 29.945 29.762 -1.658 0.000 1.428 401 H HN 0.281 nan 8.280 nan 0.000 0.590 402 P HA -0.135 nan 4.420 nan 0.000 0.218 402 P C 0.624 177.799 177.300 -0.207 0.000 1.146 402 P CA 1.524 64.389 63.100 -0.391 0.000 0.813 402 P CB 0.265 31.720 31.700 -0.408 0.000 0.778 403 N N -1.159 117.536 118.700 -0.008 0.000 2.273 403 N HA 0.034 4.762 4.740 -0.021 0.000 0.231 403 N C -0.451 175.035 175.510 -0.040 0.000 1.134 403 N CA -0.230 52.830 53.050 0.015 0.000 0.856 403 N CB -0.176 38.328 38.487 0.029 0.000 1.068 403 N HN -0.027 nan 8.380 nan 0.000 0.510 404 S N -0.313 115.325 115.700 -0.103 0.000 2.579 404 S HA 0.356 4.814 4.470 -0.021 0.000 0.275 404 S C 0.137 174.593 174.600 -0.241 0.000 1.345 404 S CA -0.390 57.720 58.200 -0.151 0.000 1.031 404 S CB 1.231 64.355 63.200 -0.128 0.000 0.892 404 S HN 0.109 nan 8.310 nan 0.000 0.529 405 R N 0.507 120.873 120.500 -0.224 0.000 2.837 405 R HA 0.547 4.875 4.340 -0.021 0.000 0.271 405 R C -1.030 175.119 176.300 -0.253 0.000 0.993 405 R CA -0.723 55.090 56.100 -0.478 0.000 0.931 405 R CB 1.292 31.075 30.300 -0.862 0.000 1.206 405 R HN 0.792 nan 8.270 nan 0.000 0.474 406 F N -1.394 118.351 119.950 -0.342 0.000 2.492 406 F HA 0.682 5.197 4.527 -0.020 0.000 0.327 406 F C -0.262 175.367 175.800 -0.285 0.000 1.079 406 F CA -1.517 56.246 58.000 -0.396 0.000 0.967 406 F CB 1.243 39.969 39.000 -0.457 0.000 1.169 406 F HN 0.340 nan 8.300 nan 0.000 0.472 407 C N 3.202 122.521 119.300 0.031 0.000 2.356 407 C HA 0.767 5.214 4.460 -0.021 0.000 0.324 407 C C -0.651 174.392 174.990 0.087 0.000 1.167 407 C CA 0.116 59.216 59.018 0.136 0.000 1.420 407 C CB -0.114 27.733 27.740 0.177 0.000 2.036 407 C HN 1.094 nan 8.230 nan 0.000 0.435 408 T N 6.838 121.480 114.554 0.147 0.000 2.893 408 T HA 0.618 4.955 4.350 -0.021 0.000 0.293 408 T C -2.937 171.741 174.700 -0.038 0.000 1.027 408 T CA -1.004 61.133 62.100 0.062 0.000 0.988 408 T CB 1.858 70.771 68.868 0.075 0.000 1.043 408 T HN 0.497 nan 8.240 nan 0.000 0.461 409 P HA 0.225 nan 4.420 nan 0.000 0.267 409 P C 0.012 177.139 177.300 -0.288 0.000 1.205 409 P CA -0.060 62.941 63.100 -0.164 0.000 0.765 409 P CB 0.549 32.195 31.700 -0.089 0.000 0.828 410 A N 3.521 126.004 122.820 -0.560 0.000 1.969 410 A HA -0.147 4.161 4.320 -0.021 0.000 0.218 410 A C 2.111 179.311 177.584 -0.641 0.000 1.169 410 A CA 1.875 53.347 52.037 -0.942 0.000 0.635 410 A CB -1.537 16.644 19.000 -1.365 0.000 0.810 410 A HN 0.573 nan 8.150 nan 0.000 0.445 411 S N -0.248 115.203 115.700 -0.415 0.000 2.440 411 S HA -0.254 4.204 4.470 -0.021 0.000 0.238 411 S C 1.691 176.228 174.600 -0.105 0.000 1.010 411 S CA 1.535 59.635 58.200 -0.167 0.000 0.972 411 S CB -0.498 62.746 63.200 0.073 0.000 0.774 411 S HN 0.716 nan 8.310 nan 0.000 0.501 412 Q N -0.275 119.467 119.800 -0.096 0.000 2.389 412 Q HA 0.176 4.504 4.340 -0.021 0.000 0.204 412 Q C 0.841 176.826 176.000 -0.025 0.000 0.944 412 Q CA 0.095 55.875 55.803 -0.039 0.000 0.908 412 Q CB -0.106 28.616 28.738 -0.026 0.000 1.002 412 Q HN 0.649 nan 8.270 nan 0.000 0.493 413 C N 3.549 122.842 119.300 -0.011 0.000 2.592 413 C HA 0.023 4.471 4.460 -0.021 0.000 0.408 413 C C -0.791 174.182 174.990 -0.028 0.000 1.436 413 C CA -1.417 57.607 59.018 0.010 0.000 1.595 413 C CB 0.413 28.206 27.740 0.088 0.000 2.487 413 C HN 0.359 nan 8.230 nan 0.000 0.610 414 P HA -0.076 nan 4.420 nan 0.000 0.223 414 P C 0.590 177.882 177.300 -0.013 0.000 1.151 414 P CA 1.523 64.612 63.100 -0.019 0.000 0.787 414 P CB -0.180 31.506 31.700 -0.023 0.000 0.788 415 I N -4.489 116.069 120.570 -0.020 0.000 3.816 415 I HA 0.341 4.499 4.170 -0.021 0.000 0.334 415 I C 0.402 176.519 176.117 -0.001 0.000 1.551 415 I CA -1.094 60.203 61.300 -0.005 0.000 1.153 415 I CB -0.312 37.683 38.000 -0.009 0.000 1.197 415 I HN -0.334 nan 8.210 nan 0.000 0.439 416 I N 2.391 122.942 120.570 -0.031 0.000 2.752 416 I HA -0.019 4.139 4.170 -0.021 0.000 0.289 416 I C 0.508 176.647 176.117 0.038 0.000 1.197 416 I CA 0.537 61.785 61.300 -0.086 0.000 1.432 416 I CB 0.246 38.048 38.000 -0.329 0.000 1.359 416 I HN 0.341 nan 8.210 nan 0.000 0.571 417 D N 9.019 129.497 120.400 0.130 0.000 2.414 417 D HA 0.126 4.754 4.640 -0.021 0.000 0.242 417 D C -1.500 174.995 176.300 0.325 0.000 1.129 417 D CA -0.962 53.184 54.000 0.243 0.000 0.885 417 D CB 1.024 42.029 40.800 0.342 0.000 1.198 417 D HN 0.370 nan 8.370 nan 0.000 0.437 418 P HA -0.130 nan 4.420 nan 0.000 0.221 418 P C 0.210 177.634 177.300 0.206 0.000 1.145 418 P CA 0.844 64.075 63.100 0.218 0.000 0.795 418 P CB 0.135 31.925 31.700 0.151 0.000 0.775 419 A N -0.561 122.394 122.820 0.224 0.000 2.423 419 A HA 0.085 4.393 4.320 -0.021 0.000 0.246 419 A C 1.679 179.316 177.584 0.089 0.000 1.278 419 A CA -0.630 51.474 52.037 0.112 0.000 0.903 419 A CB -1.394 17.651 19.000 0.074 0.000 0.997 419 A HN 0.328 nan 8.150 nan 0.000 0.510 420 W N 0.425 121.747 121.300 0.037 0.000 2.538 420 W HA -0.007 4.641 4.660 -0.020 0.000 0.254 420 W C 0.048 176.556 176.519 -0.019 0.000 1.249 420 W CA 1.212 58.570 57.345 0.021 0.000 1.253 420 W CB -0.253 29.240 29.460 0.054 0.000 1.130 420 W HN 0.485 nan 8.180 nan 0.000 0.618 421 E N 0.733 120.514 120.200 -0.698 0.000 2.630 421 E HA 0.006 4.344 4.350 -0.021 0.000 0.218 421 E C 0.302 176.678 176.600 -0.374 0.000 0.977 421 E CA -0.151 55.790 56.400 -0.764 0.000 1.038 421 E CB 0.632 29.713 29.700 -1.033 0.000 1.051 421 E HN -0.051 nan 8.360 nan 0.000 0.487 422 S N 2.024 117.582 115.700 -0.237 0.000 2.516 422 S HA 0.061 4.519 4.470 -0.021 0.000 0.282 422 S C -1.653 172.860 174.600 -0.145 0.000 1.286 422 S CA -1.287 56.820 58.200 -0.155 0.000 1.066 422 S CB 0.782 63.919 63.200 -0.106 0.000 0.884 422 S HN -0.106 nan 8.310 nan 0.000 0.491 423 P HA -0.135 nan 4.420 nan 0.000 0.218 423 P C 1.189 178.433 177.300 -0.094 0.000 1.148 423 P CA 0.989 64.025 63.100 -0.106 0.000 0.822 423 P CB 0.029 31.677 31.700 -0.088 0.000 0.784 424 E N -0.374 119.773 120.200 -0.088 0.000 2.435 424 E HA 0.109 4.447 4.350 -0.021 0.000 0.195 424 E C 1.063 177.606 176.600 -0.094 0.000 1.029 424 E CA 0.819 57.170 56.400 -0.082 0.000 0.865 424 E CB -0.694 28.966 29.700 -0.067 0.000 0.833 424 E HN 0.138 nan 8.360 nan 0.000 0.510 425 G N 0.804 109.538 108.800 -0.111 0.000 2.760 425 G HA2 -0.209 3.739 3.960 -0.021 0.000 0.246 425 G HA3 -0.209 3.739 3.960 -0.021 0.000 0.246 425 G C -0.170 174.616 174.900 -0.190 0.000 1.359 425 G CA -0.041 44.981 45.100 -0.130 0.000 0.861 425 G HN 0.742 nan 8.290 nan 0.000 0.541 426 V N -2.660 117.091 119.914 -0.271 0.000 2.715 426 V HA 0.895 5.003 4.120 -0.021 0.000 0.310 426 V C -2.315 173.604 176.094 -0.292 0.000 1.054 426 V CA -1.997 60.015 62.300 -0.479 0.000 0.928 426 V CB 2.312 33.433 31.823 -1.170 0.000 1.007 426 V HN 0.921 nan 8.190 nan 0.000 0.437 427 P HA 0.395 nan 4.420 nan 0.000 0.287 427 P C -0.704 176.619 177.300 0.038 0.000 1.294 427 P CA -0.153 62.918 63.100 -0.049 0.000 0.776 427 P CB 0.865 32.567 31.700 0.004 0.000 0.889 428 I N 4.158 124.736 120.570 0.013 0.000 2.352 428 I HA 0.142 4.300 4.170 -0.021 0.000 0.290 428 I C 1.373 177.536 176.117 0.077 0.000 1.036 428 I CA 0.112 61.456 61.300 0.074 0.000 1.336 428 I CB 0.341 38.371 38.000 0.051 0.000 1.407 428 I HN 0.428 nan 8.210 nan 0.000 0.497 429 E N 3.871 124.132 120.200 0.101 0.000 2.489 429 E HA 0.263 4.600 4.350 -0.021 0.000 0.204 429 E C 0.720 177.390 176.600 0.116 0.000 1.006 429 E CA -0.111 56.337 56.400 0.080 0.000 0.936 429 E CB 1.195 30.910 29.700 0.026 0.000 1.002 429 E HN 0.786 nan 8.360 nan 0.000 0.488 430 G N 1.161 110.050 108.800 0.148 0.000 2.753 430 G HA2 0.565 4.512 3.960 -0.021 0.000 0.297 430 G HA3 0.565 4.512 3.960 -0.021 0.000 0.297 430 G C -1.248 173.751 174.900 0.165 0.000 1.430 430 G CA -0.608 44.619 45.100 0.212 0.000 1.040 430 G HN -0.044 nan 8.290 nan 0.000 0.530 431 I N 1.843 122.484 120.570 0.119 0.000 2.465 431 I HA 0.467 4.625 4.170 -0.021 0.000 0.291 431 I C -0.489 175.509 176.117 -0.197 0.000 1.014 431 I CA -0.821 60.444 61.300 -0.059 0.000 1.093 431 I CB 2.176 40.126 38.000 -0.084 0.000 1.267 431 I HN 0.229 nan 8.210 nan 0.000 0.431 432 I N 5.659 126.055 120.570 -0.290 0.000 2.406 432 I HA 0.418 4.576 4.170 -0.021 0.000 0.290 432 I C -0.870 174.992 176.117 -0.424 0.000 0.999 432 I CA -0.473 60.692 61.300 -0.226 0.000 1.124 432 I CB 1.307 39.281 38.000 -0.044 0.000 1.289 432 I HN 0.271 nan 8.210 nan 0.000 0.441 433 F N 3.088 122.994 119.950 -0.072 0.000 2.483 433 F HA 0.892 5.406 4.527 -0.021 0.000 0.329 433 F C 0.780 176.419 175.800 -0.268 0.000 1.064 433 F CA -0.791 57.138 58.000 -0.119 0.000 0.986 433 F CB 2.058 40.973 39.000 -0.141 0.000 1.218 433 F HN 0.513 nan 8.300 nan 0.000 0.484 434 G N -0.498 108.319 108.800 0.029 0.000 2.355 434 G HA2 0.541 4.488 3.960 -0.021 0.000 0.296 434 G HA3 0.541 4.488 3.960 -0.021 0.000 0.296 434 G C -1.353 173.419 174.900 -0.214 0.000 1.507 434 G CA -0.079 44.742 45.100 -0.465 0.000 0.823 434 G HN 1.031 nan 8.290 nan 0.000 0.569 435 G N -0.914 107.731 108.800 -0.258 0.000 2.706 435 G HA2 0.629 4.577 3.960 -0.021 0.000 0.307 435 G HA3 0.629 4.577 3.960 -0.021 0.000 0.307 435 G C -1.255 173.607 174.900 -0.064 0.000 1.307 435 G CA -0.965 44.054 45.100 -0.134 0.000 0.790 435 G HN 0.598 nan 8.290 nan 0.000 0.503 436 R N 1.068 121.476 120.500 -0.153 0.000 2.235 436 R HA 0.424 4.751 4.340 -0.021 0.000 0.338 436 R C -0.586 175.697 176.300 -0.027 0.000 1.087 436 R CA -0.450 55.557 56.100 -0.155 0.000 0.948 436 R CB 0.708 30.745 30.300 -0.439 0.000 1.099 436 R HN 0.093 nan 8.270 nan 0.000 0.483 437 R N 3.923 124.465 120.500 0.070 0.000 2.388 437 R HA 0.198 4.526 4.340 -0.021 0.000 0.314 437 R C -1.955 174.372 176.300 0.044 0.000 0.959 437 R CA -2.326 53.794 56.100 0.033 0.000 0.851 437 R CB 1.580 31.903 30.300 0.039 0.000 1.168 437 R HN 0.397 nan 8.270 nan 0.000 0.472 438 P HA -0.006 nan 4.420 nan 0.000 0.226 438 P C -0.245 177.017 177.300 -0.063 0.000 1.153 438 P CA 0.694 63.788 63.100 -0.010 0.000 0.777 438 P CB 0.638 32.312 31.700 -0.044 0.000 0.794 439 A N -1.873 120.881 122.820 -0.110 0.000 2.572 439 A HA 0.634 4.942 4.320 -0.021 0.000 0.295 439 A C 0.854 178.068 177.584 -0.615 0.000 1.072 439 A CA -0.001 51.886 52.037 -0.249 0.000 0.691 439 A CB 1.051 19.952 19.000 -0.165 0.000 1.291 439 A HN 0.150 nan 8.150 nan 0.000 0.404 440 G N -0.427 107.840 108.800 -0.889 0.000 2.458 440 G HA2 -0.173 3.774 3.960 -0.021 0.000 0.237 440 G HA3 -0.173 3.774 3.960 -0.021 0.000 0.237 440 G C 0.399 174.860 174.900 -0.731 0.000 1.113 440 G CA 0.393 44.467 45.100 -1.709 0.000 0.655 440 G HN 1.728 nan 8.290 nan 0.000 0.513 441 V N 4.081 123.789 119.914 -0.344 0.000 2.408 441 V HA 0.439 4.547 4.120 -0.021 0.000 0.267 441 V C -1.339 174.815 176.094 0.100 0.000 1.047 441 V CA -1.185 61.196 62.300 0.134 0.000 0.937 441 V CB 1.293 33.251 31.823 0.226 0.000 0.999 441 V HN 0.215 nan 8.190 nan 0.000 0.472 442 P HA 0.054 nan 4.420 nan 0.000 0.271 442 P C 0.869 178.158 177.300 -0.018 0.000 1.244 442 P CA -0.400 62.730 63.100 0.049 0.000 0.793 442 P CB 0.642 32.431 31.700 0.149 0.000 0.984 443 L N 2.052 123.122 121.223 -0.255 0.000 2.043 443 L HA -0.035 4.293 4.340 -0.021 0.000 0.212 443 L C 0.497 177.229 176.870 -0.230 0.000 1.075 443 L CA 2.050 56.661 54.840 -0.382 0.000 0.752 443 L CB -0.086 41.523 42.059 -0.750 0.000 0.891 443 L HN 0.200 nan 8.230 nan 0.000 0.432 444 V N -0.610 119.280 119.914 -0.040 0.000 2.852 444 V HA 0.400 4.507 4.120 -0.021 0.000 0.300 444 V C -1.663 174.558 176.094 0.211 0.000 1.205 444 V CA -0.628 61.678 62.300 0.010 0.000 0.940 444 V CB 1.743 33.534 31.823 -0.053 0.000 1.047 444 V HN 0.336 nan 8.190 nan 0.000 0.429 445 Y N 2.684 123.128 120.300 0.240 0.000 2.609 445 Y HA 0.844 5.380 4.550 -0.023 0.000 0.342 445 Y C -0.772 175.439 175.900 0.517 0.000 1.058 445 Y CA -1.043 57.251 58.100 0.324 0.000 1.055 445 Y CB 1.736 40.310 38.460 0.191 0.000 1.292 445 Y HN 0.692 nan 8.280 nan 0.000 0.476 446 E N 1.951 122.575 120.200 0.708 0.000 2.187 446 E HA 0.692 5.030 4.350 -0.021 0.000 0.268 446 E C -0.908 175.937 176.600 0.408 0.000 0.896 446 E CA -1.133 55.551 56.400 0.473 0.000 0.766 446 E CB 1.736 31.763 29.700 0.544 0.000 1.142 446 E HN 1.044 nan 8.360 nan 0.000 0.408 447 A N 4.270 127.202 122.820 0.188 0.000 2.466 447 A HA 0.113 4.421 4.320 -0.021 0.000 0.238 447 A C 0.882 178.683 177.584 0.361 0.000 1.074 447 A CA -0.055 52.117 52.037 0.225 0.000 0.774 447 A CB 0.254 19.250 19.000 -0.007 0.000 1.015 447 A HN 0.859 nan 8.150 nan 0.000 0.498 448 L N 1.095 122.638 121.223 0.533 0.000 2.418 448 L HA 0.085 4.413 4.340 -0.021 0.000 0.218 448 L C 0.967 178.000 176.870 0.272 0.000 1.125 448 L CA 1.081 56.093 54.840 0.286 0.000 0.835 448 L CB -0.518 41.548 42.059 0.011 0.000 0.953 448 L HN 0.920 nan 8.230 nan 0.000 0.454 449 S N -3.903 111.971 115.700 0.290 0.000 2.643 449 S HA 0.016 4.474 4.470 -0.021 0.000 0.266 449 S C -0.084 174.699 174.600 0.305 0.000 1.130 449 S CA -0.922 57.437 58.200 0.265 0.000 0.817 449 S CB 0.100 63.434 63.200 0.223 0.000 1.107 449 S HN 0.197 nan 8.310 nan 0.000 0.471 450 W N 1.242 122.623 121.300 0.134 0.000 2.335 450 W HA -0.183 4.466 4.660 -0.018 0.000 0.311 450 W C 1.797 178.437 176.519 0.201 0.000 1.213 450 W CA 2.353 59.792 57.345 0.157 0.000 1.274 450 W CB -0.380 29.147 29.460 0.112 0.000 1.148 450 W HN 0.900 nan 8.180 nan 0.000 0.498 451 Q N -1.400 118.560 119.800 0.266 0.000 2.084 451 Q HA -0.297 4.031 4.340 -0.021 0.000 0.202 451 Q C 2.364 178.477 176.000 0.187 0.000 0.978 451 Q CA 1.958 57.875 55.803 0.190 0.000 0.844 451 Q CB -0.847 28.018 28.738 0.211 0.000 0.898 451 Q HN 0.493 nan 8.270 nan 0.000 0.426 452 H N -0.567 118.565 119.070 0.104 0.000 2.389 452 H HA -0.079 4.465 4.556 -0.021 0.000 0.299 452 H C 1.944 177.365 175.328 0.155 0.000 1.081 452 H CA 1.035 57.160 56.048 0.128 0.000 1.345 452 H CB 0.111 29.925 29.762 0.088 0.000 1.393 452 H HN 0.327 nan 8.280 nan 0.000 0.520 453 G N 0.344 109.123 108.800 -0.035 0.000 2.422 453 G HA2 -0.213 3.734 3.960 -0.021 0.000 0.218 453 G HA3 -0.213 3.734 3.960 -0.021 0.000 0.218 453 G C 1.811 176.600 174.900 -0.185 0.000 1.146 453 G CA 0.973 45.988 45.100 -0.142 0.000 0.769 453 G HN 0.336 nan 8.290 nan 0.000 0.547 454 V N 0.351 120.152 119.914 -0.189 0.000 2.427 454 V HA -0.095 4.013 4.120 -0.021 0.000 0.248 454 V C 2.294 178.396 176.094 0.014 0.000 1.051 454 V CA 1.645 63.908 62.300 -0.061 0.000 1.048 454 V CB -0.618 31.220 31.823 0.025 0.000 0.666 454 V HN 0.400 nan 8.190 nan 0.000 0.456 455 F N 0.828 120.745 119.950 -0.055 0.000 2.134 455 F HA -0.173 4.342 4.527 -0.019 0.000 0.299 455 F C 2.195 177.937 175.800 -0.097 0.000 1.097 455 F CA 1.738 59.735 58.000 -0.006 0.000 1.264 455 F CB -0.356 38.693 39.000 0.082 0.000 1.001 455 F HN -0.040 nan 8.300 nan 0.000 0.479 456 V N 0.683 120.437 119.914 -0.267 0.000 2.287 456 V HA -0.263 3.845 4.120 -0.021 0.000 0.248 456 V C 2.798 178.486 176.094 -0.677 0.000 1.053 456 V CA 2.028 64.100 62.300 -0.380 0.000 1.027 456 V CB -1.692 30.020 31.823 -0.186 0.000 0.646 456 V HN 0.559 nan 8.190 nan 0.000 0.447 457 G N -0.361 107.720 108.800 -1.198 0.000 2.446 457 G HA2 -0.258 3.689 3.960 -0.021 0.000 0.217 457 G HA3 -0.258 3.689 3.960 -0.021 0.000 0.217 457 G C 1.760 176.116 174.900 -0.906 0.000 1.168 457 G CA 1.110 44.886 45.100 -2.208 0.000 0.771 457 G HN 0.633 nan 8.290 nan 0.000 0.551 458 A N 0.776 123.435 122.820 -0.269 0.000 1.972 458 A HA 0.325 4.633 4.320 -0.021 0.000 0.219 458 A C 2.581 180.166 177.584 0.002 0.000 1.169 458 A CA 2.107 54.269 52.037 0.209 0.000 0.635 458 A CB -0.437 18.715 19.000 0.254 0.000 0.810 458 A HN 0.863 nan 8.150 nan 0.000 0.446 459 A N -1.248 121.366 122.820 -0.342 0.000 2.251 459 A HA 0.431 4.738 4.320 -0.021 0.000 0.209 459 A C 0.992 178.451 177.584 -0.207 0.000 1.187 459 A CA -0.278 51.571 52.037 -0.313 0.000 0.823 459 A CB -0.453 18.157 19.000 -0.650 0.000 0.846 459 A HN 0.515 nan 8.150 nan 0.000 0.486 460 M N 0.978 120.454 119.600 -0.207 0.000 2.261 460 M HA 0.071 4.539 4.480 -0.021 0.000 0.350 460 M C 0.047 176.229 176.300 -0.196 0.000 1.343 460 M CA 1.050 56.266 55.300 -0.139 0.000 1.003 460 M CB 0.172 32.697 32.600 -0.123 0.000 1.848 460 M HN 0.286 nan 8.290 nan 0.000 0.456 461 R N 1.371 121.748 120.500 -0.205 0.000 2.744 461 R HA 0.711 5.038 4.340 -0.021 0.000 0.279 461 R C -1.201 174.997 176.300 -0.170 0.000 0.977 461 R CA -0.742 55.169 56.100 -0.315 0.000 0.906 461 R CB 2.412 32.421 30.300 -0.485 0.000 1.197 461 R HN 0.663 nan 8.270 nan 0.000 0.463 462 S N 0.669 116.265 115.700 -0.173 0.000 2.537 462 S HA 0.175 4.633 4.470 -0.021 0.000 0.271 462 S C -1.299 173.218 174.600 -0.138 0.000 1.148 462 S CA -0.823 57.300 58.200 -0.130 0.000 0.868 462 S CB 1.362 64.501 63.200 -0.102 0.000 1.115 462 S HN 0.557 nan 8.310 nan 0.000 0.461 463 E N 1.873 121.993 120.200 -0.134 0.000 2.481 463 E HA 0.252 4.589 4.350 -0.021 0.000 0.263 463 E C 0.501 177.037 176.600 -0.107 0.000 0.992 463 E CA 0.285 56.612 56.400 -0.120 0.000 0.938 463 E CB 0.447 30.073 29.700 -0.124 0.000 0.933 463 E HN 0.693 nan 8.360 nan 0.000 0.453 464 A N 3.212 125.982 122.820 -0.084 0.000 2.531 464 A HA 0.153 4.461 4.320 -0.021 0.000 0.236 464 A C 0.562 178.125 177.584 -0.034 0.000 1.062 464 A CA 0.260 52.271 52.037 -0.045 0.000 0.760 464 A CB 0.129 19.122 19.000 -0.012 0.000 0.995 464 A HN 0.655 nan 8.150 nan 0.000 0.501 465 T N -1.838 112.712 114.554 -0.007 0.000 2.841 465 T HA 0.652 4.990 4.350 -0.021 0.000 0.276 465 T C 0.709 175.407 174.700 -0.004 0.000 1.003 465 T CA -0.041 62.047 62.100 -0.019 0.000 0.995 465 T CB 1.460 70.315 68.868 -0.022 0.000 1.260 465 T HN 1.316 nan 8.240 nan 0.000 0.581 466 A N -0.441 122.363 122.820 -0.027 0.000 2.278 466 A HA 0.586 4.893 4.320 -0.021 0.000 0.212 466 A C 2.157 179.727 177.584 -0.022 0.000 1.213 466 A CA 0.625 52.638 52.037 -0.039 0.000 0.840 466 A CB -1.268 17.680 19.000 -0.088 0.000 0.866 466 A HN 1.138 nan 8.150 nan 0.000 0.489 467 A N -0.737 122.090 122.820 0.012 0.000 2.066 467 A HA 0.477 4.784 4.320 -0.021 0.000 0.218 467 A C 1.413 179.005 177.584 0.013 0.000 1.157 467 A CA 1.507 53.574 52.037 0.050 0.000 0.670 467 A CB -0.283 18.791 19.000 0.124 0.000 0.804 467 A HN 1.019 nan 8.150 nan 0.000 0.453 468 A N -0.791 122.016 122.820 -0.023 0.000 3.434 468 A HA 0.570 4.877 4.320 -0.021 0.000 0.247 468 A C 0.729 178.207 177.584 -0.176 0.000 1.075 468 A CA 0.328 52.303 52.037 -0.104 0.000 0.737 468 A CB 0.031 18.968 19.000 -0.105 0.000 1.412 468 A HN 0.149 nan 8.150 nan 0.000 0.691 469 E N 0.858 120.855 120.200 -0.338 0.000 2.489 469 E HA -0.012 4.326 4.350 -0.021 0.000 0.193 469 E C -0.706 175.736 176.600 -0.263 0.000 1.057 469 E CA 0.053 56.282 56.400 -0.285 0.000 0.866 469 E CB -0.338 29.208 29.700 -0.256 0.000 0.916 469 E HN 0.565 nan 8.360 nan 0.000 0.500 470 H N 1.800 120.856 119.070 -0.022 0.000 2.742 470 H HA 0.352 4.893 4.556 -0.025 0.000 0.302 470 H C -0.334 174.979 175.328 -0.026 0.000 1.069 470 H CA -0.213 55.821 56.048 -0.023 0.000 1.446 470 H CB 0.786 30.529 29.762 -0.031 0.000 1.462 470 H HN -0.055 nan 8.280 nan 0.000 0.499 471 K N 1.028 121.478 120.400 0.084 0.000 2.095 471 K HA 0.507 4.814 4.320 -0.021 0.000 0.252 471 K C 0.714 177.329 176.600 0.024 0.000 0.977 471 K CA 0.059 56.367 56.287 0.035 0.000 0.900 471 K CB 1.419 33.932 32.500 0.021 0.000 1.060 471 K HN 0.888 nan 8.250 nan 0.000 0.449 472 G N 0.960 109.762 108.800 0.004 0.000 2.693 472 G HA2 -0.262 3.686 3.960 -0.021 0.000 0.226 472 G HA3 -0.262 3.686 3.960 -0.021 0.000 0.226 472 G C -0.592 174.297 174.900 -0.018 0.000 1.354 472 G CA -0.291 44.804 45.100 -0.007 0.000 0.873 472 G HN 0.487 nan 8.290 nan 0.000 0.562 473 K N -0.629 119.754 120.400 -0.029 0.000 2.537 473 K HA 0.501 4.809 4.320 -0.021 0.000 0.206 473 K C 0.667 177.233 176.600 -0.055 0.000 1.041 473 K CA 0.130 56.390 56.287 -0.045 0.000 1.090 473 K CB 1.326 33.798 32.500 -0.048 0.000 0.833 473 K HN 0.822 nan 8.250 nan 0.000 0.493 474 V N 2.202 122.086 119.914 -0.050 0.000 2.584 474 V HA -0.008 4.099 4.120 -0.021 0.000 0.303 474 V C 0.076 176.115 176.094 -0.092 0.000 1.035 474 V CA 0.081 62.343 62.300 -0.062 0.000 1.172 474 V CB -0.096 31.696 31.823 -0.052 0.000 0.896 474 V HN 0.256 nan 8.190 nan 0.000 0.486 475 I N 8.987 129.495 120.570 -0.104 0.000 2.581 475 I HA 0.157 4.315 4.170 -0.021 0.000 0.285 475 I C 0.580 176.588 176.117 -0.182 0.000 1.129 475 I CA 0.810 62.024 61.300 -0.143 0.000 1.397 475 I CB 0.301 38.215 38.000 -0.144 0.000 1.399 475 I HN 0.600 nan 8.210 nan 0.000 0.537 476 M N 5.243 124.718 119.600 -0.207 0.000 2.664 476 M HA 0.424 4.892 4.480 -0.021 0.000 0.314 476 M C -0.232 175.888 176.300 -0.300 0.000 1.200 476 M CA -0.802 54.366 55.300 -0.219 0.000 0.916 476 M CB 1.706 34.178 32.600 -0.213 0.000 1.717 476 M HN 0.391 nan 8.290 nan 0.000 0.470 477 H N 1.333 120.213 119.070 -0.317 0.000 2.764 477 H HA 0.095 4.640 4.556 -0.018 0.000 0.341 477 H C -0.924 174.248 175.328 -0.260 0.000 1.072 477 H CA 0.876 56.671 56.048 -0.423 0.000 1.444 477 H CB 0.767 29.983 29.762 -0.910 0.000 1.458 477 H HN 0.461 nan 8.280 nan 0.000 0.572 478 D N 4.494 124.826 120.400 -0.114 0.000 2.846 478 D HA 0.148 4.775 4.640 -0.021 0.000 0.279 478 D C -2.694 173.586 176.300 -0.033 0.000 1.222 478 D CA -1.615 52.343 54.000 -0.070 0.000 0.769 478 D CB 0.836 41.603 40.800 -0.054 0.000 1.299 478 D HN 0.268 nan 8.370 nan 0.000 0.537 479 P HA 0.021 nan 4.420 nan 0.000 0.263 479 P C 0.276 177.733 177.300 0.262 0.000 1.195 479 P CA -0.021 63.139 63.100 0.100 0.000 0.762 479 P CB 0.088 31.803 31.700 0.024 0.000 0.799 480 F N 1.590 121.478 119.950 -0.103 0.000 3.006 480 F HA -0.297 4.218 4.527 -0.021 0.000 0.289 480 F C 1.424 177.310 175.800 0.143 0.000 0.772 480 F CA 1.136 59.142 58.000 0.011 0.000 1.162 480 F CB -2.596 36.511 39.000 0.178 0.000 1.382 480 F HN 0.594 nan 8.300 nan 0.000 0.406 481 A N -1.406 121.541 122.820 0.211 0.000 2.826 481 A HA -0.285 4.023 4.320 -0.021 0.000 0.274 481 A C 1.320 179.086 177.584 0.303 0.000 1.443 481 A CA 1.626 53.821 52.037 0.263 0.000 0.833 481 A CB -1.415 17.772 19.000 0.312 0.000 1.023 481 A HN 0.435 nan 8.150 nan 0.000 0.600 482 M N -1.668 117.910 119.600 -0.036 0.000 2.306 482 M HA 0.142 4.610 4.480 -0.021 0.000 0.292 482 M C 1.623 177.337 176.300 -0.978 0.000 1.018 482 M CA 0.476 55.503 55.300 -0.456 0.000 1.007 482 M CB -0.327 31.733 32.600 -0.900 0.000 1.510 482 M HN 0.658 nan 8.290 nan 0.000 0.537 483 R N 1.944 122.112 120.500 -0.553 0.000 2.133 483 R HA -0.171 4.156 4.340 -0.021 0.000 0.245 483 R C -1.088 174.956 176.300 -0.427 0.000 1.137 483 R CA 2.035 57.913 56.100 -0.370 0.000 0.947 483 R CB -1.050 29.143 30.300 -0.178 0.000 0.865 483 R HN 0.165 nan 8.270 nan 0.000 0.437 484 P HA 0.002 nan 4.420 nan 0.000 0.245 484 P C -0.099 176.695 177.300 -0.843 0.000 1.212 484 P CA 0.956 63.554 63.100 -0.836 0.000 0.774 484 P CB 0.142 31.073 31.700 -1.282 0.000 0.999 485 F N -3.503 116.263 119.950 -0.307 0.000 2.798 485 F HA 0.308 4.823 4.527 -0.020 0.000 0.328 485 F C 0.564 176.212 175.800 -0.254 0.000 1.098 485 F CA -1.031 56.804 58.000 -0.275 0.000 1.172 485 F CB -0.601 38.223 39.000 -0.294 0.000 1.072 485 F HN -0.315 nan 8.300 nan 0.000 0.555 486 F N 1.050 120.977 119.950 -0.039 0.000 2.578 486 F HA 0.331 4.846 4.527 -0.021 0.000 0.381 486 F C 1.668 177.445 175.800 -0.038 0.000 1.069 486 F CA -0.189 57.735 58.000 -0.126 0.000 1.231 486 F CB 0.347 39.188 39.000 -0.266 0.000 1.086 486 F HN 0.097 nan 8.300 nan 0.000 0.564 487 G N 2.962 111.919 108.800 0.262 0.000 2.985 487 G HA2 0.145 4.093 3.960 -0.021 0.000 0.209 487 G HA3 0.145 4.093 3.960 -0.021 0.000 0.209 487 G C -0.488 174.626 174.900 0.357 0.000 1.165 487 G CA 0.468 45.727 45.100 0.265 0.000 0.776 487 G HN 0.678 nan 8.290 nan 0.000 0.541 488 Y N -2.955 117.425 120.300 0.133 0.000 2.818 488 Y HA 0.459 4.997 4.550 -0.019 0.000 0.341 488 Y C -0.730 175.196 175.900 0.043 0.000 1.283 488 Y CA -2.297 55.849 58.100 0.076 0.000 1.075 488 Y CB 0.124 38.611 38.460 0.045 0.000 1.370 488 Y HN -0.160 nan 8.280 nan 0.000 0.448 489 N N 1.806 120.535 118.700 0.048 0.000 2.315 489 N HA -0.130 4.598 4.740 -0.021 0.000 0.270 489 N C 0.596 175.931 175.510 -0.292 0.000 1.329 489 N CA 0.471 53.472 53.050 -0.083 0.000 0.860 489 N CB 0.078 38.577 38.487 0.021 0.000 1.095 489 N HN 0.790 nan 8.380 nan 0.000 0.487 490 F N 4.660 124.262 119.950 -0.581 0.000 2.161 490 F HA -0.029 4.487 4.527 -0.018 0.000 0.300 490 F C 1.980 177.561 175.800 -0.365 0.000 1.089 490 F CA 1.892 59.393 58.000 -0.831 0.000 1.282 490 F CB -0.633 37.792 39.000 -0.959 0.000 1.010 490 F HN 0.552 nan 8.300 nan 0.000 0.485 491 G N 0.740 109.295 108.800 -0.409 0.000 2.421 491 G HA2 -0.253 3.695 3.960 -0.021 0.000 0.216 491 G HA3 -0.253 3.695 3.960 -0.021 0.000 0.216 491 G C 1.768 176.560 174.900 -0.180 0.000 1.171 491 G CA 0.748 45.636 45.100 -0.354 0.000 0.775 491 G HN 0.216 nan 8.290 nan 0.000 0.543 492 K N -0.069 120.306 120.400 -0.042 0.000 2.147 492 K HA -0.082 4.226 4.320 -0.021 0.000 0.205 492 K C 2.023 178.780 176.600 0.261 0.000 1.049 492 K CA 0.850 57.216 56.287 0.132 0.000 0.936 492 K CB -0.730 31.917 32.500 0.245 0.000 0.722 492 K HN 0.523 nan 8.250 nan 0.000 0.446 493 Y N 1.914 122.206 120.300 -0.013 0.000 2.128 493 Y HA -0.201 4.337 4.550 -0.020 0.000 0.284 493 Y C 2.053 178.002 175.900 0.082 0.000 1.154 493 Y CA 1.456 59.574 58.100 0.029 0.000 1.149 493 Y CB -0.338 37.914 38.460 -0.346 0.000 0.976 493 Y HN -0.099 nan 8.280 nan 0.000 0.505 494 L N -0.185 120.992 121.223 -0.077 0.000 2.012 494 L HA -0.260 4.067 4.340 -0.021 0.000 0.210 494 L C 2.836 179.739 176.870 0.056 0.000 1.073 494 L CA 1.271 56.044 54.840 -0.111 0.000 0.748 494 L CB -1.116 40.775 42.059 -0.280 0.000 0.891 494 L HN 0.361 nan 8.230 nan 0.000 0.431 495 A N -0.632 122.227 122.820 0.065 0.000 1.908 495 A HA -0.310 3.998 4.320 -0.021 0.000 0.218 495 A C 2.124 179.822 177.584 0.190 0.000 1.181 495 A CA 2.074 54.187 52.037 0.127 0.000 0.627 495 A CB -0.848 18.212 19.000 0.099 0.000 0.818 495 A HN 0.521 nan 8.150 nan 0.000 0.445 496 H N -2.078 117.044 119.070 0.087 0.000 2.321 496 H HA -0.195 4.348 4.556 -0.021 0.000 0.300 496 H C 1.782 177.150 175.328 0.067 0.000 1.087 496 H CA 2.180 58.259 56.048 0.052 0.000 1.319 496 H CB -0.440 29.342 29.762 0.034 0.000 1.379 496 H HN 0.629 nan 8.280 nan 0.000 0.501 497 W N 0.493 121.718 121.300 -0.125 0.000 2.338 497 W HA -0.137 4.512 4.660 -0.018 0.000 0.304 497 W C 2.519 179.202 176.519 0.274 0.000 1.212 497 W CA 1.444 58.784 57.345 -0.008 0.000 1.264 497 W CB -0.491 28.894 29.460 -0.125 0.000 1.142 497 W HN 0.199 nan 8.180 nan 0.000 0.512 498 L N 0.127 121.605 121.223 0.426 0.000 2.083 498 L HA -0.253 4.075 4.340 -0.021 0.000 0.209 498 L C 2.679 179.761 176.870 0.355 0.000 1.083 498 L CA 1.666 56.766 54.840 0.433 0.000 0.752 498 L CB -1.207 41.032 42.059 0.301 0.000 0.899 498 L HN 0.007 nan 8.230 nan 0.000 0.433 499 S N -0.497 115.347 115.700 0.239 0.000 2.440 499 S HA -0.225 4.233 4.470 -0.021 0.000 0.238 499 S C 1.918 176.537 174.600 0.032 0.000 1.010 499 S CA 1.114 59.429 58.200 0.193 0.000 0.972 499 S CB -0.489 62.783 63.200 0.120 0.000 0.774 499 S HN 0.364 nan 8.310 nan 0.000 0.501 500 M N 1.568 121.146 119.600 -0.037 0.000 2.267 500 M HA -0.033 4.435 4.480 -0.021 0.000 0.263 500 M C 2.603 178.563 176.300 -0.568 0.000 1.063 500 M CA 1.442 56.573 55.300 -0.281 0.000 1.090 500 M CB -0.676 31.837 32.600 -0.144 0.000 1.392 500 M HN 0.558 nan 8.290 nan 0.000 0.422 501 A N -0.530 121.959 122.820 -0.552 0.000 2.019 501 A HA -0.153 4.155 4.320 -0.021 0.000 0.219 501 A C 1.566 178.790 177.584 -0.599 0.000 1.164 501 A CA 1.282 52.900 52.037 -0.699 0.000 0.644 501 A CB -0.820 17.844 19.000 -0.559 0.000 0.805 501 A HN 0.540 nan 8.150 nan 0.000 0.449 502 H N -1.298 117.662 119.070 -0.183 0.000 2.529 502 H HA 0.183 4.727 4.556 -0.021 0.000 0.277 502 H C 0.573 175.799 175.328 -0.170 0.000 1.004 502 H CA -0.116 55.850 56.048 -0.137 0.000 1.167 502 H CB -0.051 29.668 29.762 -0.071 0.000 1.445 502 H HN 0.381 nan 8.280 nan 0.000 0.554 503 R N 2.317 122.695 120.500 -0.203 0.000 2.490 503 R HA 0.150 4.478 4.340 -0.021 0.000 0.280 503 R C -2.409 173.757 176.300 -0.223 0.000 1.077 503 R CA -1.556 54.405 56.100 -0.232 0.000 1.065 503 R CB 0.373 30.430 30.300 -0.404 0.000 1.003 503 R HN -0.012 nan 8.270 nan 0.000 0.470 504 P HA 0.024 nan 4.420 nan 0.000 0.267 504 P C -0.522 176.699 177.300 -0.132 0.000 1.209 504 P CA 0.585 63.618 63.100 -0.112 0.000 0.763 504 P CB 1.049 32.708 31.700 -0.068 0.000 0.816 505 A N 2.737 125.484 122.820 -0.121 0.000 2.945 505 A HA -0.142 4.165 4.320 -0.021 0.000 0.263 505 A C 0.927 178.424 177.584 -0.144 0.000 1.293 505 A CA 0.698 52.672 52.037 -0.104 0.000 0.944 505 A CB -2.328 16.637 19.000 -0.058 0.000 1.093 505 A HN 0.787 nan 8.150 nan 0.000 0.786 506 A N -0.179 122.472 122.820 -0.281 0.000 2.548 506 A HA 0.418 4.726 4.320 -0.021 0.000 0.247 506 A C 0.540 177.971 177.584 -0.255 0.000 1.067 506 A CA 1.078 52.831 52.037 -0.474 0.000 0.757 506 A CB -0.085 18.361 19.000 -0.924 0.000 0.996 506 A HN 0.531 nan 8.150 nan 0.000 0.504 507 K N 3.271 123.650 120.400 -0.035 0.000 2.290 507 K HA 0.346 4.654 4.320 -0.021 0.000 0.250 507 K C -0.885 175.783 176.600 0.113 0.000 1.092 507 K CA 0.033 56.341 56.287 0.035 0.000 1.006 507 K CB 0.530 33.074 32.500 0.073 0.000 1.549 507 K HN 0.675 nan 8.250 nan 0.000 0.436 508 L N 4.348 125.541 121.223 -0.051 0.000 2.462 508 L HA 0.149 4.477 4.340 -0.021 0.000 0.272 508 L C -1.876 175.061 176.870 0.112 0.000 1.166 508 L CA -1.868 52.916 54.840 -0.093 0.000 0.880 508 L CB -0.206 41.616 42.059 -0.394 0.000 1.142 508 L HN 0.247 nan 8.230 nan 0.000 0.473 509 P HA 0.057 nan 4.420 nan 0.000 0.269 509 P C -0.560 176.902 177.300 0.270 0.000 1.209 509 P CA -0.400 62.851 63.100 0.252 0.000 0.776 509 P CB 0.528 32.408 31.700 0.300 0.000 0.876 510 K N 2.073 122.543 120.400 0.116 0.000 2.382 510 K HA 0.226 4.534 4.320 -0.021 0.000 0.275 510 K C -0.332 176.165 176.600 -0.171 0.000 1.009 510 K CA 0.028 56.275 56.287 -0.066 0.000 0.970 510 K CB -0.001 32.387 32.500 -0.187 0.000 0.934 510 K HN 0.386 nan 8.250 nan 0.000 0.479 511 I N 5.064 125.461 120.570 -0.289 0.000 2.378 511 I HA 0.292 4.450 4.170 -0.021 0.000 0.291 511 I C -0.739 175.090 176.117 -0.479 0.000 0.992 511 I CA -0.680 60.457 61.300 -0.271 0.000 1.154 511 I CB 0.850 38.789 38.000 -0.102 0.000 1.315 511 I HN 0.457 nan 8.210 nan 0.000 0.448 512 F N 3.933 123.864 119.950 -0.030 0.000 2.575 512 F HA 0.516 5.030 4.527 -0.021 0.000 0.330 512 F C 0.159 175.897 175.800 -0.103 0.000 1.056 512 F CA -0.702 57.285 58.000 -0.022 0.000 0.964 512 F CB 1.370 40.388 39.000 0.029 0.000 1.258 512 F HN 0.370 nan 8.300 nan 0.000 0.484 513 H N 1.220 120.170 119.070 -0.201 0.000 2.667 513 H HA 0.639 5.182 4.556 -0.023 0.000 0.353 513 H C -1.643 173.450 175.328 -0.392 0.000 1.072 513 H CA -0.634 55.181 56.048 -0.389 0.000 1.214 513 H CB 1.854 31.118 29.762 -0.830 0.000 1.600 513 H HN 0.569 nan 8.280 nan 0.000 0.527 514 V N 2.606 122.130 119.914 -0.650 0.000 2.815 514 V HA 0.523 4.631 4.120 -0.021 0.000 0.314 514 V C -0.480 175.124 176.094 -0.815 0.000 1.064 514 V CA -1.045 60.808 62.300 -0.745 0.000 0.952 514 V CB 2.039 33.132 31.823 -1.217 0.000 1.020 514 V HN 0.878 nan 8.190 nan 0.000 0.439 515 N N 1.889 120.198 118.700 -0.652 0.000 2.577 515 N HA 0.355 5.083 4.740 -0.021 0.000 0.275 515 N C -0.295 174.976 175.510 -0.399 0.000 1.091 515 N CA -0.584 52.205 53.050 -0.435 0.000 0.843 515 N CB 1.221 39.644 38.487 -0.106 0.000 1.295 515 N HN 0.936 nan 8.380 nan 0.000 0.530 516 W N 2.112 123.096 121.300 -0.528 0.000 2.800 516 W HA 0.118 4.764 4.660 -0.025 0.000 0.249 516 W C 0.258 176.333 176.519 -0.740 0.000 1.294 516 W CA -0.349 56.524 57.345 -0.787 0.000 1.402 516 W CB 0.205 28.883 29.460 -1.305 0.000 1.126 516 W HN 0.494 nan 8.180 nan 0.000 0.652 517 F N 0.043 120.057 119.950 0.107 0.000 2.654 517 F HA 0.282 4.800 4.527 -0.016 0.000 0.303 517 F C 1.193 177.166 175.800 0.287 0.000 1.099 517 F CA -0.759 57.391 58.000 0.249 0.000 1.270 517 F CB -0.397 38.710 39.000 0.179 0.000 1.024 517 F HN -0.383 nan 8.300 nan 0.000 0.548 518 R N 2.173 122.821 120.500 0.247 0.000 2.489 518 R HA 0.215 4.543 4.340 -0.021 0.000 0.287 518 R C -0.336 176.048 176.300 0.140 0.000 1.053 518 R CA 0.280 56.450 56.100 0.117 0.000 1.036 518 R CB 0.503 30.798 30.300 -0.009 0.000 0.966 518 R HN 0.141 nan 8.270 nan 0.000 0.432 519 K N 2.263 122.672 120.400 0.015 0.000 2.281 519 K HA 0.186 4.494 4.320 -0.021 0.000 0.242 519 K C -0.669 175.894 176.600 -0.061 0.000 0.971 519 K CA -1.015 55.233 56.287 -0.065 0.000 0.834 519 K CB 1.328 33.712 32.500 -0.194 0.000 1.181 519 K HN 0.654 nan 8.250 nan 0.000 0.435 520 D N 0.422 120.788 120.400 -0.056 0.000 2.478 520 D HA 0.083 4.710 4.640 -0.021 0.000 0.274 520 D C 0.516 176.783 176.300 -0.055 0.000 1.234 520 D CA -0.278 53.695 54.000 -0.046 0.000 1.069 520 D CB 0.473 41.258 40.800 -0.026 0.000 1.113 520 D HN 0.300 nan 8.370 nan 0.000 0.571 521 K N -0.815 119.560 120.400 -0.040 0.000 2.063 521 K HA -0.124 4.184 4.320 -0.021 0.000 0.208 521 K C 1.238 177.814 176.600 -0.040 0.000 1.048 521 K CA 1.580 57.845 56.287 -0.037 0.000 0.928 521 K CB -0.433 32.053 32.500 -0.024 0.000 0.713 521 K HN 0.522 nan 8.250 nan 0.000 0.442 522 N N -0.370 118.306 118.700 -0.040 0.000 2.295 522 N HA 0.042 4.770 4.740 -0.021 0.000 0.221 522 N C 0.443 175.916 175.510 -0.063 0.000 1.129 522 N CA 0.637 53.662 53.050 -0.042 0.000 0.836 522 N CB 1.060 39.529 38.487 -0.029 0.000 1.040 522 N HN 0.252 nan 8.380 nan 0.000 0.494 523 G N 1.119 109.867 108.800 -0.087 0.000 2.143 523 G HA2 -0.317 3.631 3.960 -0.021 0.000 0.248 523 G HA3 -0.317 3.631 3.960 -0.021 0.000 0.248 523 G C -0.171 174.610 174.900 -0.198 0.000 0.991 523 G CA 0.125 45.141 45.100 -0.141 0.000 0.689 523 G HN 0.569 nan 8.290 nan 0.000 0.522 524 K N 0.148 120.467 120.400 -0.135 0.000 2.205 524 K HA 0.532 4.840 4.320 -0.021 0.000 0.279 524 K C 0.146 176.690 176.600 -0.092 0.000 1.027 524 K CA -0.913 55.309 56.287 -0.108 0.000 0.932 524 K CB 0.267 32.752 32.500 -0.025 0.000 1.032 524 K HN 0.003 nan 8.250 nan 0.000 0.466 525 F N 4.200 124.159 119.950 0.015 0.000 2.602 525 F HA -0.107 4.415 4.527 -0.007 0.000 0.385 525 F C 1.418 177.222 175.800 0.007 0.000 1.063 525 F CA -0.583 57.427 58.000 0.016 0.000 1.233 525 F CB 0.444 39.450 39.000 0.008 0.000 1.067 525 F HN 0.485 nan 8.300 nan 0.000 0.564 526 L N 4.369 125.730 121.223 0.231 0.000 2.395 526 L HA -0.053 4.275 4.340 -0.021 0.000 0.218 526 L C 0.055 177.048 176.870 0.206 0.000 1.130 526 L CA 0.854 55.782 54.840 0.146 0.000 0.826 526 L CB -0.757 41.345 42.059 0.072 0.000 0.941 526 L HN 0.577 nan 8.230 nan 0.000 0.451 527 W N 1.926 123.197 121.300 -0.048 0.000 2.683 527 W HA 0.273 4.918 4.660 -0.025 0.000 0.329 527 W C -1.580 174.799 176.519 -0.233 0.000 1.037 527 W CA -1.442 55.814 57.345 -0.149 0.000 1.232 527 W CB 2.207 31.558 29.460 -0.182 0.000 1.390 527 W HN -0.106 nan 8.180 nan 0.000 0.465 528 P HA -0.037 nan 4.420 nan 0.000 0.218 528 P C 0.990 177.795 177.300 -0.825 0.000 1.149 528 P CA 2.047 64.736 63.100 -0.685 0.000 0.817 528 P CB 0.515 31.821 31.700 -0.656 0.000 0.785 529 G N -0.638 107.467 108.800 -1.159 0.000 2.601 529 G HA2 -0.257 3.690 3.960 -0.021 0.000 0.252 529 G HA3 -0.257 3.690 3.960 -0.021 0.000 0.252 529 G C 0.134 174.577 174.900 -0.762 0.000 1.294 529 G CA -0.124 44.395 45.100 -0.969 0.000 0.912 529 G HN 0.140 nan 8.290 nan 0.000 0.574 530 F N -1.855 117.808 119.950 -0.478 0.000 2.797 530 F HA -0.308 4.206 4.527 -0.022 0.000 0.230 530 F C 2.751 178.361 175.800 -0.316 0.000 1.480 530 F CA 2.848 60.640 58.000 -0.346 0.000 1.923 530 F CB -1.808 37.041 39.000 -0.251 0.000 0.481 530 F HN 1.702 nan 8.300 nan 0.000 0.259 531 G N -0.304 108.494 108.800 -0.004 0.000 2.448 531 G HA2 -0.150 3.798 3.960 -0.021 0.000 0.219 531 G HA3 -0.150 3.798 3.960 -0.021 0.000 0.219 531 G C 1.175 175.986 174.900 -0.149 0.000 1.127 531 G CA 1.150 46.200 45.100 -0.082 0.000 0.766 531 G HN 0.568 nan 8.290 nan 0.000 0.552 532 E N 1.195 121.260 120.200 -0.225 0.000 2.347 532 E HA -0.051 4.286 4.350 -0.021 0.000 0.196 532 E C 1.852 178.378 176.600 -0.125 0.000 1.008 532 E CA 0.193 56.432 56.400 -0.267 0.000 0.852 532 E CB -0.226 29.145 29.700 -0.548 0.000 0.783 532 E HN 0.325 nan 8.360 nan 0.000 0.505 533 N N 1.077 119.643 118.700 -0.223 0.000 2.443 533 N HA -0.112 4.616 4.740 -0.021 0.000 0.184 533 N C 1.733 177.149 175.510 -0.157 0.000 1.037 533 N CA 1.047 53.921 53.050 -0.294 0.000 0.896 533 N CB -0.286 37.715 38.487 -0.809 0.000 0.959 533 N HN 0.192 nan 8.380 nan 0.000 0.442 534 S N 0.714 116.316 115.700 -0.164 0.000 2.419 534 S HA -0.105 4.353 4.470 -0.021 0.000 0.235 534 S C 1.826 176.237 174.600 -0.314 0.000 1.019 534 S CA 0.619 58.675 58.200 -0.240 0.000 0.982 534 S CB -0.171 62.877 63.200 -0.252 0.000 0.789 534 S HN 0.284 nan 8.310 nan 0.000 0.490 535 R N 0.513 120.929 120.500 -0.139 0.000 2.092 535 R HA 0.070 4.398 4.340 -0.021 0.000 0.231 535 R C 2.260 178.554 176.300 -0.011 0.000 1.119 535 R CA 1.325 57.386 56.100 -0.065 0.000 0.970 535 R CB -0.640 29.737 30.300 0.127 0.000 0.864 535 R HN 0.356 nan 8.270 nan 0.000 0.440 536 V N 1.358 121.294 119.914 0.037 0.000 2.379 536 V HA -0.165 3.943 4.120 -0.021 0.000 0.245 536 V C 2.254 178.384 176.094 0.060 0.000 1.044 536 V CA 1.453 63.801 62.300 0.080 0.000 1.036 536 V CB -0.387 31.537 31.823 0.167 0.000 0.664 536 V HN 0.271 nan 8.190 nan 0.000 0.453 537 L N 0.077 121.289 121.223 -0.019 0.000 2.079 537 L HA -0.243 4.084 4.340 -0.021 0.000 0.210 537 L C 2.578 179.379 176.870 -0.116 0.000 1.081 537 L CA 2.153 56.958 54.840 -0.060 0.000 0.752 537 L CB -0.694 41.331 42.059 -0.057 0.000 0.896 537 L HN 0.484 nan 8.230 nan 0.000 0.433 538 E N -0.074 119.910 120.200 -0.360 0.000 2.070 538 E HA -0.306 4.031 4.350 -0.021 0.000 0.197 538 E C 2.123 178.768 176.600 0.074 0.000 1.004 538 E CA 1.904 58.067 56.400 -0.396 0.000 0.805 538 E CB -0.284 29.081 29.700 -0.560 0.000 0.744 538 E HN 0.486 nan 8.360 nan 0.000 0.451 539 W N 0.783 122.038 121.300 -0.075 0.000 2.388 539 W HA -0.112 4.536 4.660 -0.019 0.000 0.294 539 W C 2.057 178.570 176.519 -0.009 0.000 1.212 539 W CA 1.645 58.983 57.345 -0.011 0.000 1.271 539 W CB -0.123 29.318 29.460 -0.032 0.000 1.126 539 W HN 0.082 nan 8.180 nan 0.000 0.535 540 M N -0.997 118.536 119.600 -0.112 0.000 2.117 540 M HA -0.170 4.297 4.480 -0.021 0.000 0.262 540 M C 2.128 178.362 176.300 -0.110 0.000 1.065 540 M CA 1.729 56.746 55.300 -0.471 0.000 1.114 540 M CB -1.066 31.103 32.600 -0.718 0.000 1.361 540 M HN 0.008 nan 8.290 nan 0.000 0.408 541 F N 1.106 121.015 119.950 -0.069 0.000 2.065 541 F HA -0.160 4.355 4.527 -0.021 0.000 0.298 541 F C 2.346 178.162 175.800 0.027 0.000 1.112 541 F CA 2.040 60.081 58.000 0.068 0.000 1.212 541 F CB -0.939 38.220 39.000 0.265 0.000 0.975 541 F HN 0.108 nan 8.300 nan 0.000 0.476 542 G N -0.021 108.954 108.800 0.292 0.000 2.440 542 G HA2 -0.244 3.704 3.960 -0.021 0.000 0.218 542 G HA3 -0.244 3.704 3.960 -0.021 0.000 0.218 542 G C 1.857 176.720 174.900 -0.062 0.000 1.154 542 G CA 0.560 45.735 45.100 0.124 0.000 0.767 542 G HN 0.161 nan 8.290 nan 0.000 0.552 543 R N 0.209 120.567 120.500 -0.236 0.000 2.096 543 R HA 0.056 4.384 4.340 -0.021 0.000 0.235 543 R C 2.607 178.858 176.300 -0.083 0.000 1.127 543 R CA 0.708 56.655 56.100 -0.256 0.000 0.968 543 R CB -0.762 29.268 30.300 -0.450 0.000 0.861 543 R HN 0.473 nan 8.270 nan 0.000 0.440 544 I N 0.889 121.448 120.570 -0.019 0.000 2.226 544 I HA -0.228 3.930 4.170 -0.021 0.000 0.245 544 I C 1.789 177.872 176.117 -0.055 0.000 1.100 544 I CA 1.312 62.596 61.300 -0.026 0.000 1.374 544 I CB -0.300 37.661 38.000 -0.065 0.000 1.057 544 I HN 0.176 nan 8.210 nan 0.000 0.413 545 E N 0.629 120.799 120.200 -0.050 0.000 2.478 545 E HA -0.050 4.288 4.350 -0.021 0.000 0.198 545 E C 1.372 177.965 176.600 -0.011 0.000 1.046 545 E CA 0.600 56.992 56.400 -0.014 0.000 0.870 545 E CB -0.007 29.729 29.700 0.059 0.000 0.818 545 E HN 0.652 nan 8.360 nan 0.000 0.527 546 G N 2.451 111.231 108.800 -0.034 0.000 2.132 546 G HA2 -0.313 3.635 3.960 -0.021 0.000 0.234 546 G HA3 -0.313 3.635 3.960 -0.021 0.000 0.234 546 G C -0.031 174.845 174.900 -0.041 0.000 0.989 546 G CA 0.256 45.331 45.100 -0.042 0.000 0.676 546 G HN 0.353 nan 8.290 nan 0.000 0.522 547 E N 0.216 120.391 120.200 -0.042 0.000 2.413 547 E HA 0.268 4.606 4.350 -0.021 0.000 0.263 547 E C 0.076 176.650 176.600 -0.043 0.000 1.015 547 E CA -0.199 56.185 56.400 -0.026 0.000 0.916 547 E CB 0.322 30.015 29.700 -0.012 0.000 0.947 547 E HN 0.103 nan 8.360 nan 0.000 0.440 548 D N 2.245 122.642 120.400 -0.006 0.000 3.085 548 D HA 0.025 4.652 4.640 -0.021 0.000 0.243 548 D C 0.033 176.365 176.300 0.053 0.000 1.232 548 D CA 0.072 54.075 54.000 0.005 0.000 0.913 548 D CB -0.350 40.459 40.800 0.015 0.000 1.108 548 D HN 0.298 nan 8.370 nan 0.000 0.468 549 S N -1.092 114.653 115.700 0.076 0.000 2.568 549 S HA 0.532 4.989 4.470 -0.021 0.000 0.232 549 S C 0.618 175.473 174.600 0.426 0.000 0.975 549 S CA -0.609 57.732 58.200 0.235 0.000 0.949 549 S CB 0.621 63.982 63.200 0.269 0.000 0.829 549 S HN 0.258 nan 8.310 nan 0.000 0.479 550 A N 1.514 124.500 122.820 0.276 0.000 2.337 550 A HA 0.788 5.096 4.320 -0.021 0.000 0.331 550 A C -0.419 177.323 177.584 0.263 0.000 1.137 550 A CA -0.844 51.418 52.037 0.375 0.000 0.807 550 A CB 1.389 20.528 19.000 0.232 0.000 1.250 550 A HN 0.390 nan 8.150 nan 0.000 0.468 551 K N 2.255 122.843 120.400 0.314 0.000 2.397 551 K HA 0.521 4.828 4.320 -0.021 0.000 0.253 551 K C -1.344 175.446 176.600 0.318 0.000 0.932 551 K CA -0.596 55.837 56.287 0.244 0.000 0.795 551 K CB 1.364 33.936 32.500 0.121 0.000 1.159 551 K HN 0.710 nan 8.250 nan 0.000 0.424 552 L N 4.624 126.005 121.223 0.264 0.000 2.410 552 L HA 0.211 4.539 4.340 -0.021 0.000 0.273 552 L C -0.094 176.757 176.870 -0.031 0.000 1.152 552 L CA 0.467 55.352 54.840 0.075 0.000 0.855 552 L CB 0.905 42.989 42.059 0.041 0.000 1.129 552 L HN 0.998 nan 8.230 nan 0.000 0.463 553 T N 0.973 115.452 114.554 -0.125 0.000 2.888 553 T HA 0.478 4.815 4.350 -0.021 0.000 0.288 553 T C -2.145 172.409 174.700 -0.244 0.000 1.063 553 T CA -1.574 60.430 62.100 -0.160 0.000 1.010 553 T CB 1.751 70.518 68.868 -0.168 0.000 1.214 553 T HN 0.300 nan 8.240 nan 0.000 0.533 554 P HA 0.041 nan 4.420 nan 0.000 0.219 554 P C 1.410 178.473 177.300 -0.394 0.000 1.146 554 P CA 0.797 63.719 63.100 -0.297 0.000 0.808 554 P CB -0.254 31.284 31.700 -0.269 0.000 0.779 555 I N -6.179 114.077 120.570 -0.523 0.000 3.860 555 I HA 0.446 4.604 4.170 -0.021 0.000 0.319 555 I C 0.840 176.759 176.117 -0.330 0.000 1.279 555 I CA 0.110 61.030 61.300 -0.634 0.000 1.220 555 I CB -0.009 37.228 38.000 -1.271 0.000 1.027 555 I HN -0.059 nan 8.210 nan 0.000 0.428 556 G N 0.470 109.128 108.800 -0.236 0.000 2.325 556 G HA2 0.036 3.984 3.960 -0.021 0.000 0.285 556 G HA3 0.036 3.984 3.960 -0.021 0.000 0.285 556 G C -1.532 173.319 174.900 -0.082 0.000 1.303 556 G CA -0.946 44.128 45.100 -0.044 0.000 0.970 556 G HN 0.154 nan 8.290 nan 0.000 0.490 557 Y N 0.034 120.493 120.300 0.266 0.000 2.319 557 Y HA 0.480 5.018 4.550 -0.021 0.000 0.328 557 Y C 1.265 177.382 175.900 0.361 0.000 1.133 557 Y CA 0.128 58.401 58.100 0.288 0.000 1.265 557 Y CB 1.528 40.193 38.460 0.342 0.000 1.218 557 Y HN 0.668 nan 8.280 nan 0.000 0.508 558 V N 0.735 120.874 119.914 0.375 0.000 3.019 558 V HA 0.687 4.794 4.120 -0.021 0.000 0.317 558 V C -2.905 173.167 176.094 -0.037 0.000 1.094 558 V CA -3.593 58.773 62.300 0.110 0.000 1.000 558 V CB 1.760 33.598 31.823 0.025 0.000 1.060 558 V HN 0.450 nan 8.190 nan 0.000 0.443 559 P HA 0.175 nan 4.420 nan 0.000 0.265 559 P C -0.394 176.778 177.300 -0.214 0.000 1.193 559 P CA 0.090 62.834 63.100 -0.594 0.000 0.765 559 P CB 0.229 31.261 31.700 -1.112 0.000 0.823 560 K N 1.674 122.078 120.400 0.006 0.000 2.344 560 K HA -0.048 4.260 4.320 -0.021 0.000 0.260 560 K C 0.681 177.214 176.600 -0.111 0.000 0.988 560 K CA 0.032 56.313 56.287 -0.009 0.000 0.909 560 K CB 0.200 32.739 32.500 0.064 0.000 0.968 560 K HN 0.503 nan 8.250 nan 0.000 0.505 561 E N 1.667 121.814 120.200 -0.088 0.000 2.465 561 E HA -0.207 4.131 4.350 -0.021 0.000 0.260 561 E C -0.602 175.955 176.600 -0.070 0.000 0.980 561 E CA 0.258 56.596 56.400 -0.102 0.000 0.927 561 E CB 0.189 29.856 29.700 -0.055 0.000 0.934 561 E HN 0.504 nan 8.360 nan 0.000 0.459 562 D N 1.842 122.187 120.400 -0.090 0.000 2.978 562 D HA -0.284 4.343 4.640 -0.021 0.000 0.205 562 D C 0.770 177.059 176.300 -0.018 0.000 1.093 562 D CA 1.135 55.109 54.000 -0.043 0.000 1.006 562 D CB -1.287 39.507 40.800 -0.011 0.000 1.116 562 D HN 0.533 nan 8.370 nan 0.000 0.419 563 A N -0.301 122.500 122.820 -0.032 0.000 1.929 563 A HA 0.052 4.359 4.320 -0.021 0.000 0.216 563 A C 1.176 178.800 177.584 0.066 0.000 1.176 563 A CA 0.570 52.642 52.037 0.057 0.000 0.628 563 A CB 0.074 19.148 19.000 0.124 0.000 0.816 563 A HN 0.210 nan 8.150 nan 0.000 0.444 564 L N 0.933 122.118 121.223 -0.064 0.000 2.367 564 L HA 0.220 4.547 4.340 -0.021 0.000 0.275 564 L C 0.162 177.051 176.870 0.031 0.000 1.129 564 L CA -0.285 54.536 54.840 -0.032 0.000 0.839 564 L CB 0.458 42.435 42.059 -0.137 0.000 1.133 564 L HN 0.322 nan 8.230 nan 0.000 0.453 565 N N 4.742 123.481 118.700 0.064 0.000 2.405 565 N HA 0.089 4.817 4.740 -0.021 0.000 0.260 565 N C -0.149 175.408 175.510 0.078 0.000 1.152 565 N CA 0.328 53.415 53.050 0.062 0.000 0.948 565 N CB 0.314 38.833 38.487 0.052 0.000 1.111 565 N HN 0.632 nan 8.380 nan 0.000 0.485 566 L N 2.105 123.372 121.223 0.073 0.000 3.014 566 L HA 0.280 4.608 4.340 -0.021 0.000 0.263 566 L C 0.288 177.182 176.870 0.039 0.000 1.207 566 L CA -0.358 54.533 54.840 0.085 0.000 1.017 566 L CB 0.016 42.147 42.059 0.120 0.000 1.360 566 L HN 0.236 nan 8.230 nan 0.000 0.560 567 K N 0.880 121.296 120.400 0.027 0.000 2.447 567 K HA 0.322 4.629 4.320 -0.021 0.000 0.281 567 K C 1.173 177.769 176.600 -0.007 0.000 1.031 567 K CA 1.069 57.364 56.287 0.013 0.000 1.019 567 K CB 0.450 32.960 32.500 0.017 0.000 0.918 567 K HN 0.251 nan 8.250 nan 0.000 0.476 568 G N 1.685 110.477 108.800 -0.014 0.000 2.157 568 G HA2 -0.236 3.711 3.960 -0.021 0.000 0.248 568 G HA3 -0.236 3.711 3.960 -0.021 0.000 0.248 568 G C 0.118 174.987 174.900 -0.052 0.000 0.979 568 G CA 0.100 45.181 45.100 -0.031 0.000 0.650 568 G HN 0.406 nan 8.290 nan 0.000 0.529 569 L N -0.852 120.343 121.223 -0.046 0.000 2.783 569 L HA 0.660 4.987 4.340 -0.021 0.000 0.174 569 L C 2.741 179.593 176.870 -0.030 0.000 1.235 569 L CA 2.435 57.236 54.840 -0.066 0.000 0.862 569 L CB -1.185 40.822 42.059 -0.086 0.000 1.249 569 L HN 1.216 nan 8.230 nan 0.000 0.518 570 G N 0.105 108.906 108.800 0.001 0.000 2.609 570 G HA2 -0.427 3.521 3.960 -0.021 0.000 0.235 570 G HA3 -0.427 3.521 3.960 -0.021 0.000 0.235 570 G C 0.857 175.769 174.900 0.019 0.000 1.177 570 G CA 1.008 46.116 45.100 0.013 0.000 0.707 570 G HN 0.474 nan 8.290 nan 0.000 0.513 571 D N 1.186 121.590 120.400 0.007 0.000 2.347 571 D HA 0.266 4.894 4.640 -0.021 0.000 0.213 571 D C 1.179 177.496 176.300 0.028 0.000 0.985 571 D CA 0.493 54.500 54.000 0.012 0.000 0.879 571 D CB -0.409 40.390 40.800 -0.002 0.000 0.919 571 D HN 0.552 nan 8.370 nan 0.000 0.526 572 V N 1.566 121.506 119.914 0.043 0.000 2.584 572 V HA -0.130 3.978 4.120 -0.021 0.000 0.303 572 V C 0.794 176.951 176.094 0.104 0.000 1.035 572 V CA 0.136 62.487 62.300 0.085 0.000 1.172 572 V CB -0.223 31.692 31.823 0.153 0.000 0.896 572 V HN 0.291 nan 8.190 nan 0.000 0.486 573 N N 3.850 122.603 118.700 0.088 0.000 2.508 573 N HA 0.127 4.855 4.740 -0.021 0.000 0.253 573 N C 1.022 176.596 175.510 0.107 0.000 1.145 573 N CA -0.381 52.717 53.050 0.079 0.000 0.973 573 N CB 0.827 39.342 38.487 0.047 0.000 1.305 573 N HN 0.672 nan 8.380 nan 0.000 0.506 574 V N 0.824 120.844 119.914 0.177 0.000 2.809 574 V HA -0.099 4.008 4.120 -0.021 0.000 0.256 574 V C 1.914 178.179 176.094 0.286 0.000 1.080 574 V CA 1.241 63.745 62.300 0.341 0.000 1.102 574 V CB -0.562 31.469 31.823 0.347 0.000 0.705 574 V HN 0.631 nan 8.190 nan 0.000 0.475 575 E N 2.295 122.584 120.200 0.147 0.000 2.023 575 E HA -0.306 4.031 4.350 -0.021 0.000 0.196 575 E C 2.254 178.903 176.600 0.081 0.000 1.003 575 E CA 2.212 58.673 56.400 0.103 0.000 0.809 575 E CB -0.287 29.451 29.700 0.063 0.000 0.755 575 E HN 0.919 nan 8.360 nan 0.000 0.449 576 E N 0.044 120.268 120.200 0.041 0.000 2.318 576 E HA -0.104 4.233 4.350 -0.021 0.000 0.193 576 E C 2.185 178.750 176.600 -0.058 0.000 0.998 576 E CA 0.313 56.711 56.400 -0.003 0.000 0.859 576 E CB -0.149 29.543 29.700 -0.014 0.000 0.812 576 E HN 0.296 nan 8.360 nan 0.000 0.492 577 L N 0.297 121.453 121.223 -0.111 0.000 2.093 577 L HA 0.025 4.353 4.340 -0.021 0.000 0.208 577 L C 1.364 177.933 176.870 -0.502 0.000 1.085 577 L CA 1.640 56.274 54.840 -0.344 0.000 0.755 577 L CB -0.227 41.533 42.059 -0.499 0.000 0.904 577 L HN 0.126 nan 8.230 nan 0.000 0.435 578 F N -0.530 119.399 119.950 -0.035 0.000 2.695 578 F HA 0.391 4.908 4.527 -0.016 0.000 0.303 578 F C 1.581 177.366 175.800 -0.026 0.000 1.091 578 F CA -0.118 57.853 58.000 -0.048 0.000 1.300 578 F CB -0.574 38.384 39.000 -0.070 0.000 1.071 578 F HN 0.048 nan 8.300 nan 0.000 0.578 579 G N 1.841 110.702 108.800 0.101 0.000 2.432 579 G HA2 0.266 4.213 3.960 -0.021 0.000 0.239 579 G HA3 0.266 4.213 3.960 -0.021 0.000 0.239 579 G C -0.695 174.251 174.900 0.077 0.000 1.291 579 G CA -0.161 44.982 45.100 0.072 0.000 0.863 579 G HN 0.307 nan 8.290 nan 0.000 0.560 580 I N 1.812 122.432 120.570 0.084 0.000 2.448 580 I HA 0.430 4.587 4.170 -0.021 0.000 0.281 580 I C -0.015 176.206 176.117 0.173 0.000 1.027 580 I CA -0.614 60.767 61.300 0.135 0.000 1.111 580 I CB 1.472 39.452 38.000 -0.033 0.000 1.236 580 I HN 0.475 nan 8.210 nan 0.000 0.452 581 S N 6.101 121.979 115.700 0.297 0.000 2.499 581 S HA 0.251 4.709 4.470 -0.021 0.000 0.279 581 S C 1.065 175.865 174.600 0.334 0.000 1.219 581 S CA -0.469 57.880 58.200 0.248 0.000 1.062 581 S CB 1.494 64.812 63.200 0.196 0.000 0.978 581 S HN 0.875 nan 8.310 nan 0.000 0.489 582 K N 3.022 123.542 120.400 0.199 0.000 2.057 582 K HA -0.144 4.164 4.320 -0.021 0.000 0.207 582 K C 1.318 178.027 176.600 0.181 0.000 1.049 582 K CA 1.870 58.261 56.287 0.174 0.000 0.931 582 K CB -0.122 32.433 32.500 0.093 0.000 0.714 582 K HN 0.682 nan 8.250 nan 0.000 0.440 583 E N 0.035 120.324 120.200 0.149 0.000 2.047 583 E HA -0.152 4.186 4.350 -0.021 0.000 0.191 583 E C 1.581 178.237 176.600 0.092 0.000 0.987 583 E CA 1.257 57.717 56.400 0.101 0.000 0.799 583 E CB -0.318 29.429 29.700 0.079 0.000 0.752 583 E HN 0.339 nan 8.360 nan 0.000 0.449 584 F N -0.807 119.139 119.950 -0.006 0.000 2.095 584 F HA -0.189 4.321 4.527 -0.027 0.000 0.298 584 F C 1.525 177.194 175.800 -0.219 0.000 1.104 584 F CA 1.541 59.453 58.000 -0.146 0.000 1.232 584 F CB -0.240 38.626 39.000 -0.223 0.000 0.987 584 F HN 0.050 nan 8.300 nan 0.000 0.475 585 W N 0.930 122.270 121.300 0.067 0.000 2.518 585 W HA 0.013 4.666 4.660 -0.012 0.000 0.273 585 W C 2.365 178.831 176.519 -0.088 0.000 1.247 585 W CA 1.027 58.358 57.345 -0.024 0.000 1.288 585 W CB -0.408 29.100 29.460 0.081 0.000 1.107 585 W HN 0.038 nan 8.180 nan 0.000 0.586 586 E N 0.541 120.808 120.200 0.112 0.000 2.058 586 E HA -0.235 4.102 4.350 -0.021 0.000 0.194 586 E C 2.009 178.577 176.600 -0.055 0.000 0.997 586 E CA 1.393 57.814 56.400 0.034 0.000 0.801 586 E CB -0.181 29.535 29.700 0.027 0.000 0.746 586 E HN 0.226 nan 8.360 nan 0.000 0.450 587 K N 0.470 120.778 120.400 -0.153 0.000 2.032 587 K HA -0.220 4.088 4.320 -0.021 0.000 0.209 587 K C 2.210 178.631 176.600 -0.299 0.000 1.048 587 K CA 1.370 57.520 56.287 -0.228 0.000 0.927 587 K CB -0.080 32.236 32.500 -0.307 0.000 0.712 587 K HN -0.037 nan 8.250 nan 0.000 0.441 588 E N 0.865 120.768 120.200 -0.495 0.000 2.058 588 E HA -0.162 4.176 4.350 -0.021 0.000 0.194 588 E C 1.795 178.311 176.600 -0.139 0.000 0.997 588 E CA 1.026 57.125 56.400 -0.502 0.000 0.801 588 E CB -0.284 28.897 29.700 -0.865 0.000 0.746 588 E HN 0.045 nan 8.360 nan 0.000 0.450 589 V N 0.467 120.384 119.914 0.006 0.000 2.427 589 V HA -0.178 3.930 4.120 -0.021 0.000 0.248 589 V C 2.227 178.366 176.094 0.074 0.000 1.051 589 V CA 2.223 64.594 62.300 0.118 0.000 1.048 589 V CB -0.282 31.634 31.823 0.155 0.000 0.666 589 V HN 0.369 nan 8.190 nan 0.000 0.456 590 E N -0.551 119.659 120.200 0.016 0.000 2.077 590 E HA -0.250 4.087 4.350 -0.021 0.000 0.193 590 E C 2.259 178.873 176.600 0.024 0.000 0.989 590 E CA 1.323 57.731 56.400 0.012 0.000 0.800 590 E CB -0.117 29.574 29.700 -0.015 0.000 0.746 590 E HN 0.595 nan 8.360 nan 0.000 0.452 591 E N 0.796 120.995 120.200 -0.002 0.000 2.077 591 E HA -0.179 4.159 4.350 -0.021 0.000 0.193 591 E C 2.194 178.869 176.600 0.125 0.000 0.989 591 E CA 0.868 57.287 56.400 0.032 0.000 0.800 591 E CB -0.205 29.472 29.700 -0.038 0.000 0.746 591 E HN 0.341 nan 8.360 nan 0.000 0.452 592 I N 1.345 121.996 120.570 0.135 0.000 2.179 592 I HA -0.269 3.888 4.170 -0.021 0.000 0.242 592 I C 2.484 178.728 176.117 0.212 0.000 1.088 592 I CA 1.402 62.834 61.300 0.221 0.000 1.357 592 I CB -0.384 37.751 38.000 0.226 0.000 1.051 592 I HN 0.092 nan 8.210 nan 0.000 0.409 593 D N 1.465 121.960 120.400 0.158 0.000 2.103 593 D HA -0.238 4.390 4.640 -0.021 0.000 0.190 593 D C 2.121 178.465 176.300 0.074 0.000 0.997 593 D CA 1.808 55.874 54.000 0.110 0.000 0.833 593 D CB -0.005 40.837 40.800 0.069 0.000 0.961 593 D HN 0.176 nan 8.370 nan 0.000 0.447 594 K N -1.183 119.257 120.400 0.067 0.000 2.097 594 K HA -0.168 4.139 4.320 -0.021 0.000 0.206 594 K C 2.246 178.866 176.600 0.034 0.000 1.049 594 K CA 1.115 57.427 56.287 0.041 0.000 0.933 594 K CB -0.406 32.118 32.500 0.039 0.000 0.717 594 K HN 0.265 nan 8.250 nan 0.000 0.442 595 Y N 1.338 121.590 120.300 -0.080 0.000 2.145 595 Y HA -0.188 4.352 4.550 -0.017 0.000 0.286 595 Y C 1.610 177.428 175.900 -0.137 0.000 1.145 595 Y CA 1.471 59.455 58.100 -0.194 0.000 1.148 595 Y CB -0.175 37.980 38.460 -0.509 0.000 0.981 595 Y HN -0.083 nan 8.280 nan 0.000 0.507 596 L N 0.224 121.375 121.223 -0.121 0.000 2.093 596 L HA -0.165 4.162 4.340 -0.021 0.000 0.208 596 L C 2.593 179.381 176.870 -0.138 0.000 1.085 596 L CA 1.758 56.509 54.840 -0.148 0.000 0.755 596 L CB -0.634 41.461 42.059 0.060 0.000 0.904 596 L HN 0.343 nan 8.230 nan 0.000 0.435 597 E N 0.504 120.655 120.200 -0.081 0.000 2.051 597 E HA -0.291 4.046 4.350 -0.021 0.000 0.192 597 E C 1.706 178.247 176.600 -0.098 0.000 0.991 597 E CA 1.834 58.194 56.400 -0.068 0.000 0.799 597 E CB 0.096 29.775 29.700 -0.036 0.000 0.748 597 E HN 0.423 nan 8.360 nan 0.000 0.449 598 D N -0.382 119.942 120.400 -0.126 0.000 2.091 598 D HA -0.154 4.474 4.640 -0.021 0.000 0.199 598 D C 1.998 178.193 176.300 -0.176 0.000 0.980 598 D CA 1.242 55.166 54.000 -0.127 0.000 0.831 598 D CB 0.041 40.777 40.800 -0.108 0.000 0.987 598 D HN 0.074 nan 8.370 nan 0.000 0.460 599 Q N -0.516 119.098 119.800 -0.310 0.000 2.269 599 Q HA 0.064 4.392 4.340 -0.021 0.000 0.201 599 Q C 2.067 177.935 176.000 -0.220 0.000 0.946 599 Q CA 0.539 56.142 55.803 -0.333 0.000 0.877 599 Q CB 0.792 29.136 28.738 -0.656 0.000 0.963 599 Q HN 0.335 nan 8.270 nan 0.000 0.472 600 V N -0.413 119.383 119.914 -0.197 0.000 3.151 600 V HA 0.047 4.154 4.120 -0.021 0.000 0.241 600 V C 1.298 177.329 176.094 -0.104 0.000 1.173 600 V CA 0.526 62.751 62.300 -0.125 0.000 1.154 600 V CB -0.426 31.325 31.823 -0.120 0.000 0.898 600 V HN 0.393 nan 8.190 nan 0.000 0.473 601 N N 0.333 118.975 118.700 -0.097 0.000 1.241 601 N HA -0.429 4.299 4.740 -0.021 0.000 0.135 601 N C 1.405 176.883 175.510 -0.054 0.000 0.723 601 N CA 1.398 54.406 53.050 -0.070 0.000 0.950 601 N CB -1.174 37.271 38.487 -0.070 0.000 1.215 601 N HN 0.428 nan 8.380 nan 0.000 0.520 602 A N -0.245 122.547 122.820 -0.048 0.000 2.125 602 A HA -0.120 4.188 4.320 -0.021 0.000 0.219 602 A C 1.229 178.792 177.584 -0.034 0.000 1.156 602 A CA 2.049 54.065 52.037 -0.034 0.000 0.671 602 A CB -0.200 18.780 19.000 -0.034 0.000 0.794 602 A HN 0.591 nan 8.150 nan 0.000 0.459 603 D N -1.146 119.221 120.400 -0.054 0.000 2.349 603 D HA 0.121 4.749 4.640 -0.021 0.000 0.214 603 D C 0.093 176.345 176.300 -0.081 0.000 1.063 603 D CA -0.133 53.830 54.000 -0.062 0.000 0.847 603 D CB 0.079 40.832 40.800 -0.078 0.000 0.933 603 D HN 0.357 nan 8.370 nan 0.000 0.513 604 L N 2.734 123.912 121.223 -0.074 0.000 2.433 604 L HA 0.216 4.543 4.340 -0.021 0.000 0.275 604 L C -2.332 174.528 176.870 -0.018 0.000 1.128 604 L CA -1.143 53.652 54.840 -0.075 0.000 0.875 604 L CB 0.372 42.398 42.059 -0.056 0.000 1.171 604 L HN -0.283 nan 8.230 nan 0.000 0.463 605 P HA -0.036 nan 4.420 nan 0.000 0.268 605 P C -0.000 177.369 177.300 0.115 0.000 1.205 605 P CA 0.127 63.266 63.100 0.066 0.000 0.771 605 P CB 0.294 32.035 31.700 0.069 0.000 0.858 606 Y N 2.717 123.029 120.300 0.020 0.000 2.151 606 Y HA -0.326 4.212 4.550 -0.020 0.000 0.284 606 Y C 1.826 177.747 175.900 0.036 0.000 1.166 606 Y CA 1.952 60.065 58.100 0.022 0.000 1.163 606 Y CB -0.160 38.311 38.460 0.020 0.000 0.974 606 Y HN 0.405 nan 8.280 nan 0.000 0.511 607 E N -0.168 120.182 120.200 0.249 0.000 2.153 607 E HA -0.199 4.139 4.350 -0.021 0.000 0.194 607 E C 2.020 178.678 176.600 0.097 0.000 0.988 607 E CA 1.511 58.020 56.400 0.182 0.000 0.811 607 E CB -0.236 29.590 29.700 0.210 0.000 0.746 607 E HN 0.446 nan 8.360 nan 0.000 0.466 608 I N 0.690 121.320 120.570 0.100 0.000 2.286 608 I HA -0.151 4.006 4.170 -0.021 0.000 0.245 608 I C 2.399 178.558 176.117 0.071 0.000 1.104 608 I CA 1.158 62.544 61.300 0.142 0.000 1.397 608 I CB -1.076 37.019 38.000 0.158 0.000 1.072 608 I HN 0.144 nan 8.210 nan 0.000 0.417 609 E N 1.783 121.972 120.200 -0.019 0.000 2.085 609 E HA -0.269 4.069 4.350 -0.021 0.000 0.194 609 E C 2.383 178.872 176.600 -0.185 0.000 0.994 609 E CA 1.597 57.935 56.400 -0.104 0.000 0.801 609 E CB -0.282 29.310 29.700 -0.179 0.000 0.743 609 E HN 0.305 nan 8.360 nan 0.000 0.453 610 R N -0.005 120.360 120.500 -0.225 0.000 2.073 610 R HA -0.150 4.178 4.340 -0.021 0.000 0.234 610 R C 2.069 178.253 176.300 -0.193 0.000 1.134 610 R CA 1.666 57.642 56.100 -0.206 0.000 0.952 610 R CB -0.125 30.098 30.300 -0.128 0.000 0.850 610 R HN 0.156 nan 8.270 nan 0.000 0.433 611 E N 0.785 120.863 120.200 -0.202 0.000 2.077 611 E HA -0.214 4.124 4.350 -0.021 0.000 0.193 611 E C 1.958 178.153 176.600 -0.675 0.000 0.989 611 E CA 0.957 57.132 56.400 -0.376 0.000 0.800 611 E CB -0.359 29.156 29.700 -0.310 0.000 0.746 611 E HN 0.290 nan 8.360 nan 0.000 0.452 612 L N 1.331 122.192 121.223 -0.602 0.000 2.017 612 L HA -0.169 4.159 4.340 -0.021 0.000 0.208 612 L C 2.313 179.039 176.870 -0.241 0.000 1.073 612 L CA 1.737 56.317 54.840 -0.433 0.000 0.745 612 L CB -0.205 41.826 42.059 -0.046 0.000 0.894 612 L HN -0.062 nan 8.230 nan 0.000 0.432 613 R N -0.399 119.985 120.500 -0.193 0.000 2.091 613 R HA -0.143 4.185 4.340 -0.021 0.000 0.238 613 R C 2.276 178.484 176.300 -0.153 0.000 1.136 613 R CA 1.348 57.363 56.100 -0.143 0.000 0.959 613 R CB -0.769 29.451 30.300 -0.134 0.000 0.856 613 R HN 0.564 nan 8.270 nan 0.000 0.437 614 A N 1.363 124.064 122.820 -0.198 0.000 1.877 614 A HA -0.170 4.138 4.320 -0.021 0.000 0.216 614 A C 2.113 179.572 177.584 -0.209 0.000 1.186 614 A CA 1.189 53.109 52.037 -0.195 0.000 0.620 614 A CB -0.506 18.362 19.000 -0.220 0.000 0.822 614 A HN 0.251 nan 8.150 nan 0.000 0.443 615 L N 0.058 121.124 121.223 -0.261 0.000 2.046 615 L HA -0.126 4.202 4.340 -0.021 0.000 0.208 615 L C 2.284 179.091 176.870 -0.104 0.000 1.077 615 L CA 2.699 57.419 54.840 -0.201 0.000 0.747 615 L CB -0.618 41.333 42.059 -0.180 0.000 0.896 615 L HN 0.466 nan 8.230 nan 0.000 0.432 616 K N -0.946 119.407 120.400 -0.079 0.000 2.074 616 K HA -0.303 4.005 4.320 -0.021 0.000 0.209 616 K C 2.253 178.825 176.600 -0.047 0.000 1.048 616 K CA 2.005 58.271 56.287 -0.034 0.000 0.926 616 K CB -0.161 32.321 32.500 -0.030 0.000 0.713 616 K HN 0.433 nan 8.250 nan 0.000 0.444 617 Q N 0.837 120.594 119.800 -0.072 0.000 2.046 617 Q HA -0.101 4.227 4.340 -0.021 0.000 0.200 617 Q C 1.945 177.902 176.000 -0.072 0.000 0.975 617 Q CA 1.638 57.401 55.803 -0.067 0.000 0.836 617 Q CB 0.005 28.699 28.738 -0.074 0.000 0.896 617 Q HN 0.262 nan 8.270 nan 0.000 0.428 618 R N -0.296 120.143 120.500 -0.102 0.000 2.091 618 R HA -0.117 4.210 4.340 -0.021 0.000 0.238 618 R C 2.338 178.583 176.300 -0.091 0.000 1.136 618 R CA 1.662 57.694 56.100 -0.114 0.000 0.959 618 R CB -0.483 29.716 30.300 -0.168 0.000 0.856 618 R HN 0.368 nan 8.270 nan 0.000 0.437 619 I N 0.697 121.224 120.570 -0.072 0.000 2.252 619 I HA -0.269 3.888 4.170 -0.021 0.000 0.245 619 I C 2.561 178.672 176.117 -0.011 0.000 1.102 619 I CA 1.494 62.777 61.300 -0.029 0.000 1.385 619 I CB -0.386 37.633 38.000 0.031 0.000 1.064 619 I HN 0.221 nan 8.210 nan 0.000 0.414 620 S N 0.155 115.846 115.700 -0.016 0.000 2.442 620 S HA -0.189 4.269 4.470 -0.021 0.000 0.236 620 S C 1.814 176.405 174.600 -0.015 0.000 1.007 620 S CA 0.915 59.109 58.200 -0.010 0.000 0.965 620 S CB -0.213 62.978 63.200 -0.016 0.000 0.773 620 S HN 0.446 nan 8.310 nan 0.000 0.504 621 Q N 0.728 120.513 119.800 -0.026 0.000 2.356 621 Q HA 0.313 4.641 4.340 -0.021 0.000 0.205 621 Q C 1.108 177.094 176.000 -0.024 0.000 0.901 621 Q CA 0.135 55.922 55.803 -0.026 0.000 0.938 621 Q CB 0.062 28.778 28.738 -0.036 0.000 1.081 621 Q HN 0.872 nan 8.270 nan 0.000 0.517 622 M N 0.000 119.586 119.600 -0.023 0.000 2.572 622 M HA 0.000 4.468 4.480 -0.021 0.000 0.227 622 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 622 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411