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 2qkf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDIKINDITL GNNSPFVLFG GINVLESLDS TLQTCAHYVE VTRKLGIPYI DATA SEQUENCE FKASFDKANR SSIHSYRGVG LEEGLKIFEK VKAEFGIPVI TDVHEPHQCQ DATA SEQUENCE PVAEVCDVIQ LPAFLARQTD LVVAMAKTGN VVNIKKPQFL SPSQMKNIVE DATA SEQUENCE KFHEAGNGKL ILCERGSSFG YDNLVVDMLG FGVMKQTCGN LPVIFDVTHS DATA SEQUENCE LQXXXXXXXX XXXXRAQALD LALAGMATRL AGLFLESHPD XXXXXXXXXS DATA SEQUENCE ALPLHLLEDF LIRIKALDDL IKSQPIL 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 D N 4.331 124.745 120.400 0.024 0.000 2.294 2 D HA 0.682 5.322 4.640 0.001 0.000 0.250 2 D C -0.572 175.744 176.300 0.026 0.000 1.058 2 D CA 0.057 54.073 54.000 0.028 0.000 0.950 2 D CB 1.708 42.522 40.800 0.023 0.000 1.158 2 D HN 0.533 nan 8.370 nan 0.000 0.453 3 I N 1.232 121.821 120.570 0.032 0.000 2.465 3 I HA 0.182 4.353 4.170 0.001 0.000 0.291 3 I C 0.054 176.184 176.117 0.023 0.000 1.014 3 I CA -0.967 60.350 61.300 0.028 0.000 1.093 3 I CB 1.542 39.565 38.000 0.037 0.000 1.267 3 I HN -0.173 nan 8.210 nan 0.000 0.431 4 K N 6.970 127.378 120.400 0.013 0.000 2.227 4 K HA 0.561 4.881 4.320 0.001 0.000 0.280 4 K C -0.658 175.942 176.600 -0.001 0.000 1.041 4 K CA -0.279 56.011 56.287 0.004 0.000 0.905 4 K CB 1.397 33.897 32.500 0.001 0.000 1.068 4 K HN 0.529 nan 8.250 nan 0.000 0.470 5 I N 4.671 125.233 120.570 -0.012 0.000 2.466 5 I HA 0.081 4.252 4.170 0.001 0.000 0.279 5 I C 0.128 176.223 176.117 -0.036 0.000 1.033 5 I CA -0.493 60.792 61.300 -0.025 0.000 1.123 5 I CB 0.740 38.716 38.000 -0.039 0.000 1.237 5 I HN 0.625 nan 8.210 nan 0.000 0.460 6 N N 3.796 122.480 118.700 -0.026 0.000 1.241 6 N HA -0.285 4.455 4.740 0.001 0.000 0.135 6 N C 0.455 175.953 175.510 -0.020 0.000 0.723 6 N CA 1.878 54.915 53.050 -0.022 0.000 0.950 6 N CB -0.476 37.995 38.487 -0.027 0.000 1.215 6 N HN 0.591 nan 8.380 nan 0.000 0.520 7 D N 1.117 121.503 120.400 -0.023 0.000 2.328 7 D HA 0.244 4.884 4.640 0.001 0.000 0.221 7 D C 0.263 176.547 176.300 -0.027 0.000 1.072 7 D CA 0.144 54.133 54.000 -0.019 0.000 0.850 7 D CB 0.162 40.953 40.800 -0.015 0.000 0.922 7 D HN 0.331 nan 8.370 nan 0.000 0.516 8 I N 1.153 121.700 120.570 -0.039 0.000 2.395 8 I HA 0.047 4.218 4.170 0.001 0.000 0.289 8 I C 0.357 176.456 176.117 -0.029 0.000 1.023 8 I CA 0.099 61.370 61.300 -0.049 0.000 1.350 8 I CB 1.352 39.299 38.000 -0.088 0.000 1.409 8 I HN -0.338 nan 8.210 nan 0.000 0.507 9 T N 7.592 122.134 114.554 -0.020 0.000 2.743 9 T HA 0.413 4.763 4.350 0.001 0.000 0.292 9 T C -0.435 174.272 174.700 0.011 0.000 0.972 9 T CA -0.333 61.766 62.100 -0.001 0.000 0.967 9 T CB 0.846 69.716 68.868 0.002 0.000 0.926 9 T HN 0.225 nan 8.240 nan 0.000 0.459 10 L N 3.822 125.064 121.223 0.032 0.000 2.296 10 L HA 0.832 5.172 4.340 0.001 0.000 0.286 10 L C 0.087 176.999 176.870 0.069 0.000 1.023 10 L CA 0.382 55.264 54.840 0.071 0.000 0.812 10 L CB 0.739 42.867 42.059 0.115 0.000 1.223 10 L HN 0.798 nan 8.230 nan 0.000 0.421 11 G N 2.889 111.734 108.800 0.076 0.000 2.489 11 G HA2 0.109 4.069 3.960 0.001 0.000 0.291 11 G HA3 0.109 4.069 3.960 0.001 0.000 0.291 11 G C -0.368 174.570 174.900 0.063 0.000 1.487 11 G CA -0.684 44.453 45.100 0.061 0.000 0.795 11 G HN 0.410 nan 8.290 nan 0.000 0.513 12 N N 0.044 118.773 118.700 0.048 0.000 2.512 12 N HA -0.044 4.697 4.740 0.001 0.000 0.183 12 N C 1.108 176.637 175.510 0.031 0.000 1.073 12 N CA 0.495 53.568 53.050 0.037 0.000 0.911 12 N CB 0.268 38.770 38.487 0.025 0.000 0.964 12 N HN 0.514 nan 8.380 nan 0.000 0.447 13 N N -0.091 118.628 118.700 0.032 0.000 2.203 13 N HA 0.123 4.863 4.740 0.001 0.000 0.207 13 N C -0.549 174.982 175.510 0.035 0.000 1.130 13 N CA 0.023 53.090 53.050 0.028 0.000 0.861 13 N CB 0.733 39.232 38.487 0.020 0.000 1.005 13 N HN -0.024 nan 8.380 nan 0.000 0.507 14 S N 1.260 116.988 115.700 0.047 0.000 2.651 14 S HA 0.467 4.938 4.470 0.001 0.000 0.291 14 S C -2.492 172.150 174.600 0.069 0.000 1.141 14 S CA -1.045 57.183 58.200 0.047 0.000 1.027 14 S CB 1.850 65.074 63.200 0.040 0.000 1.043 14 S HN 0.009 nan 8.310 nan 0.000 0.530 15 P HA 0.059 nan 4.420 nan 0.000 0.265 15 P C -0.259 177.095 177.300 0.090 0.000 1.187 15 P CA -0.166 62.980 63.100 0.077 0.000 0.766 15 P CB -0.072 31.637 31.700 0.014 0.000 0.820 16 F N 2.671 122.647 119.950 0.044 0.000 2.553 16 F HA 0.281 4.808 4.527 0.001 0.000 0.356 16 F C -0.529 175.323 175.800 0.087 0.000 1.142 16 F CA -0.637 57.408 58.000 0.075 0.000 1.322 16 F CB 0.059 39.106 39.000 0.078 0.000 1.126 16 F HN -0.004 nan 8.300 nan 0.000 0.599 17 V N 5.937 125.861 119.914 0.017 0.000 2.427 17 V HA 0.254 4.374 4.120 0.001 0.000 0.286 17 V C -0.266 175.874 176.094 0.078 0.000 1.034 17 V CA -0.856 61.368 62.300 -0.125 0.000 0.893 17 V CB 1.227 33.001 31.823 -0.083 0.000 0.982 17 V HN 0.832 nan 8.190 nan 0.000 0.452 18 L N 6.018 127.206 121.223 -0.058 0.000 2.281 18 L HA 0.496 4.837 4.340 0.001 0.000 0.285 18 L C -0.807 176.109 176.870 0.076 0.000 1.074 18 L CA 0.423 55.403 54.840 0.234 0.000 0.817 18 L CB 0.171 42.405 42.059 0.292 0.000 1.168 18 L HN 0.452 nan 8.230 nan 0.000 0.434 19 F N 4.617 124.591 119.950 0.040 0.000 2.313 19 F HA 0.657 5.184 4.527 0.001 0.000 0.369 19 F C 0.929 176.513 175.800 -0.359 0.000 1.109 19 F CA -0.474 57.406 58.000 -0.200 0.000 1.132 19 F CB 1.157 40.071 39.000 -0.144 0.000 1.291 19 F HN 0.567 nan 8.300 nan 0.000 0.496 20 G N 0.585 109.266 108.800 -0.198 0.000 2.662 20 G HA2 0.659 4.620 3.960 0.001 0.000 0.302 20 G HA3 0.659 4.620 3.960 0.001 0.000 0.302 20 G C -0.434 173.993 174.900 -0.788 0.000 1.389 20 G CA -0.308 44.607 45.100 -0.308 0.000 0.998 20 G HN 0.924 nan 8.290 nan 0.000 0.502 21 G N 0.610 108.990 108.800 -0.701 0.000 2.623 21 G HA2 0.549 4.509 3.960 0.001 0.000 0.085 21 G HA3 0.549 4.509 3.960 0.001 0.000 0.085 21 G C -0.802 173.991 174.900 -0.179 0.000 1.116 21 G CA 0.163 44.871 45.100 -0.654 0.000 1.200 21 G HN 1.438 nan 8.290 nan 0.000 0.556 22 I N -1.818 118.645 120.570 -0.178 0.000 3.145 22 I HA 0.709 4.879 4.170 0.001 0.000 0.313 22 I C 0.798 176.928 176.117 0.021 0.000 1.122 22 I CA -0.871 60.440 61.300 0.019 0.000 0.987 22 I CB 2.113 40.191 38.000 0.130 0.000 1.236 22 I HN 0.441 nan 8.210 nan 0.000 0.453 23 N N 1.701 120.453 118.700 0.086 0.000 2.081 23 N HA 0.019 4.760 4.740 0.001 0.000 0.191 23 N C -0.058 175.511 175.510 0.099 0.000 1.053 23 N CA 1.532 54.650 53.050 0.113 0.000 0.846 23 N CB 0.137 38.699 38.487 0.125 0.000 1.032 23 N HN 0.495 nan 8.380 nan 0.000 0.431 24 V N 1.442 121.418 119.914 0.104 0.000 2.588 24 V HA 0.353 4.473 4.120 0.001 0.000 0.304 24 V C -0.387 175.783 176.094 0.126 0.000 1.042 24 V CA -0.843 61.515 62.300 0.098 0.000 0.877 24 V CB 1.874 33.752 31.823 0.090 0.000 0.996 24 V HN 0.185 nan 8.190 nan 0.000 0.425 25 L N 4.797 126.094 121.223 0.123 0.000 2.500 25 L HA 0.231 4.572 4.340 0.001 0.000 0.272 25 L C 1.153 178.129 176.870 0.176 0.000 1.149 25 L CA 0.208 55.121 54.840 0.123 0.000 0.897 25 L CB 0.423 42.517 42.059 0.058 0.000 1.178 25 L HN 0.732 nan 8.230 nan 0.000 0.473 26 E N 1.379 121.694 120.200 0.191 0.000 2.413 26 E HA 0.105 4.456 4.350 0.001 0.000 0.203 26 E C 0.225 176.928 176.600 0.171 0.000 0.957 26 E CA 0.317 56.867 56.400 0.250 0.000 0.950 26 E CB 0.994 30.800 29.700 0.177 0.000 0.957 26 E HN 0.702 nan 8.360 nan 0.000 0.497 27 S N -0.789 114.980 115.700 0.116 0.000 2.636 27 S HA 0.282 4.753 4.470 0.001 0.000 0.266 27 S C 0.117 174.747 174.600 0.049 0.000 1.147 27 S CA -0.765 57.478 58.200 0.072 0.000 0.815 27 S CB 1.107 64.341 63.200 0.056 0.000 1.119 27 S HN -0.000 nan 8.310 nan 0.000 0.470 28 L N 0.774 122.016 121.223 0.032 0.000 2.121 28 L HA 0.377 4.717 4.340 0.001 0.000 0.200 28 L C 1.680 178.563 176.870 0.021 0.000 1.077 28 L CA 1.851 56.700 54.840 0.014 0.000 0.766 28 L CB -1.035 41.028 42.059 0.008 0.000 0.931 28 L HN 0.810 nan 8.230 nan 0.000 0.452 29 D N -0.928 119.488 120.400 0.026 0.000 2.144 29 D HA -0.157 4.484 4.640 0.001 0.000 0.200 29 D C 2.315 178.644 176.300 0.047 0.000 0.978 29 D CA 1.462 55.481 54.000 0.032 0.000 0.833 29 D CB -0.114 40.701 40.800 0.025 0.000 0.961 29 D HN 0.364 nan 8.370 nan 0.000 0.470 30 S N -0.567 115.164 115.700 0.051 0.000 2.368 30 S HA -0.129 4.342 4.470 0.001 0.000 0.224 30 S C 1.971 176.623 174.600 0.087 0.000 1.029 30 S CA 1.639 59.879 58.200 0.067 0.000 0.988 30 S CB -0.371 62.871 63.200 0.069 0.000 0.838 30 S HN 0.189 nan 8.310 nan 0.000 0.462 31 T N 3.118 117.721 114.554 0.081 0.000 2.635 31 T HA -0.100 4.250 4.350 0.001 0.000 0.267 31 T C 1.711 176.421 174.700 0.016 0.000 1.040 31 T CA 1.786 63.933 62.100 0.078 0.000 1.156 31 T CB -0.552 68.337 68.868 0.034 0.000 0.863 31 T HN 0.347 nan 8.240 nan 0.000 0.430 32 L N 0.563 121.810 121.223 0.041 0.000 2.083 32 L HA -0.141 4.200 4.340 0.001 0.000 0.209 32 L C 2.909 179.876 176.870 0.162 0.000 1.083 32 L CA 1.355 56.273 54.840 0.130 0.000 0.752 32 L CB -0.603 41.538 42.059 0.138 0.000 0.899 32 L HN 0.327 nan 8.230 nan 0.000 0.433 33 Q N -0.720 119.150 119.800 0.116 0.000 2.079 33 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 33 Q C 2.247 178.312 176.000 0.109 0.000 0.974 33 Q CA 1.954 57.823 55.803 0.111 0.000 0.840 33 Q CB -0.199 28.587 28.738 0.079 0.000 0.898 33 Q HN 0.455 nan 8.270 nan 0.000 0.430 34 T N 0.351 114.981 114.554 0.127 0.000 2.708 34 T HA -0.207 4.144 4.350 0.001 0.000 0.266 34 T C 1.958 176.814 174.700 0.259 0.000 1.037 34 T CA 1.210 63.434 62.100 0.207 0.000 1.146 34 T CB -0.568 68.468 68.868 0.281 0.000 0.865 34 T HN 0.424 nan 8.240 nan 0.000 0.435 35 C N 1.724 121.082 119.300 0.096 0.000 2.413 35 C HA 0.006 4.467 4.460 0.001 0.000 0.276 35 C C 3.125 177.887 174.990 -0.379 0.000 1.248 35 C CA 0.800 59.738 59.018 -0.133 0.000 1.742 35 C CB -1.489 25.875 27.740 -0.626 0.000 2.017 35 C HN 0.609 nan 8.230 nan 0.000 0.481 36 A N -1.045 121.564 122.820 -0.353 0.000 1.940 36 A HA -0.257 4.064 4.320 0.001 0.000 0.219 36 A C 2.212 179.749 177.584 -0.078 0.000 1.176 36 A CA 2.007 53.905 52.037 -0.232 0.000 0.631 36 A CB -1.225 17.879 19.000 0.172 0.000 0.814 36 A HN 0.888 nan 8.150 nan 0.000 0.446 37 H N -2.309 116.707 119.070 -0.090 0.000 2.326 37 H HA -0.157 4.399 4.556 0.001 0.000 0.301 37 H C 1.982 177.191 175.328 -0.199 0.000 1.081 37 H CA 2.071 58.048 56.048 -0.118 0.000 1.334 37 H CB -0.123 29.565 29.762 -0.123 0.000 1.385 37 H HN 0.599 nan 8.280 nan 0.000 0.504 38 Y N 0.308 120.432 120.300 -0.293 0.000 2.114 38 Y HA -0.254 4.296 4.550 0.001 0.000 0.282 38 Y C 2.954 178.420 175.900 -0.724 0.000 1.165 38 Y CA 1.452 59.207 58.100 -0.575 0.000 1.148 38 Y CB -0.355 37.717 38.460 -0.646 0.000 0.972 38 Y HN 0.010 nan 8.280 nan 0.000 0.504 39 V N 0.052 119.747 119.914 -0.365 0.000 2.295 39 V HA -0.280 3.840 4.120 0.001 0.000 0.246 39 V C 2.408 178.388 176.094 -0.189 0.000 1.049 39 V CA 2.179 64.327 62.300 -0.253 0.000 1.024 39 V CB -0.535 31.147 31.823 -0.235 0.000 0.648 39 V HN 0.435 nan 8.190 nan 0.000 0.447 40 E N 0.363 120.447 120.200 -0.193 0.000 2.051 40 E HA -0.191 4.160 4.350 0.001 0.000 0.192 40 E C 2.225 178.707 176.600 -0.196 0.000 0.991 40 E CA 1.901 58.213 56.400 -0.147 0.000 0.799 40 E CB -0.162 29.465 29.700 -0.122 0.000 0.748 40 E HN 0.422 nan 8.360 nan 0.000 0.449 41 V N 1.335 121.048 119.914 -0.334 0.000 2.295 41 V HA -0.273 3.848 4.120 0.001 0.000 0.246 41 V C 2.838 178.814 176.094 -0.196 0.000 1.049 41 V CA 2.450 64.572 62.300 -0.297 0.000 1.024 41 V CB -1.263 30.300 31.823 -0.434 0.000 0.648 41 V HN 0.514 nan 8.190 nan 0.000 0.447 42 T N -1.159 113.260 114.554 -0.225 0.000 2.777 42 T HA -0.206 4.145 4.350 0.001 0.000 0.266 42 T C 1.973 176.619 174.700 -0.090 0.000 1.040 42 T CA 1.174 63.183 62.100 -0.152 0.000 1.141 42 T CB -0.389 68.367 68.868 -0.187 0.000 0.868 42 T HN 0.389 nan 8.240 nan 0.000 0.444 43 R N 1.148 121.600 120.500 -0.080 0.000 2.096 43 R HA 0.021 4.362 4.340 0.001 0.000 0.235 43 R C 2.698 178.974 176.300 -0.040 0.000 1.127 43 R CA 1.351 57.427 56.100 -0.041 0.000 0.968 43 R CB -0.335 29.954 30.300 -0.019 0.000 0.861 43 R HN 0.478 nan 8.270 nan 0.000 0.440 44 K N 1.120 121.487 120.400 -0.055 0.000 2.097 44 K HA -0.108 4.212 4.320 0.001 0.000 0.206 44 K C 1.706 178.287 176.600 -0.032 0.000 1.049 44 K CA 1.182 57.444 56.287 -0.042 0.000 0.933 44 K CB 0.074 32.541 32.500 -0.053 0.000 0.717 44 K HN 0.155 nan 8.250 nan 0.000 0.442 45 L N -0.525 120.675 121.223 -0.038 0.000 2.607 45 L HA 0.204 4.545 4.340 0.001 0.000 0.228 45 L C 0.840 177.697 176.870 -0.022 0.000 1.123 45 L CA 0.284 55.111 54.840 -0.021 0.000 0.890 45 L CB 0.434 42.487 42.059 -0.010 0.000 1.103 45 L HN 0.467 nan 8.230 nan 0.000 0.468 46 G N 1.724 110.505 108.800 -0.033 0.000 2.246 46 G HA2 -0.281 3.680 3.960 0.001 0.000 0.273 46 G HA3 -0.281 3.680 3.960 0.001 0.000 0.273 46 G C -0.036 174.826 174.900 -0.064 0.000 1.055 46 G CA -0.045 45.033 45.100 -0.036 0.000 0.851 46 G HN 0.311 nan 8.290 nan 0.000 0.500 47 I N 0.982 121.499 120.570 -0.090 0.000 2.354 47 I HA 0.309 4.480 4.170 0.001 0.000 0.292 47 I C -1.926 174.103 176.117 -0.146 0.000 0.989 47 I CA -2.607 58.585 61.300 -0.180 0.000 1.188 47 I CB 1.827 39.697 38.000 -0.216 0.000 1.342 47 I HN -0.124 nan 8.210 nan 0.000 0.457 48 P HA 0.038 nan 4.420 nan 0.000 0.268 48 P C -1.448 175.794 177.300 -0.096 0.000 1.204 48 P CA 0.191 63.215 63.100 -0.125 0.000 0.768 48 P CB 0.263 31.871 31.700 -0.154 0.000 0.842 49 Y N 3.286 123.462 120.300 -0.207 0.000 2.433 49 Y HA 0.594 5.145 4.550 0.001 0.000 0.337 49 Y C -1.490 174.278 175.900 -0.220 0.000 1.026 49 Y CA -1.100 56.879 58.100 -0.201 0.000 1.037 49 Y CB 1.299 39.693 38.460 -0.110 0.000 1.245 49 Y HN 0.220 nan 8.280 nan 0.000 0.443 50 I N 7.521 127.449 120.570 -1.071 0.000 2.447 50 I HA 0.248 4.418 4.170 0.001 0.000 0.287 50 I C -1.075 174.387 176.117 -1.091 0.000 1.023 50 I CA -0.877 59.863 61.300 -0.933 0.000 1.083 50 I CB 1.449 38.961 38.000 -0.813 0.000 1.245 50 I HN 0.591 nan 8.210 nan 0.000 0.434 51 F N 7.949 127.330 119.950 -0.949 0.000 2.456 51 F HA 0.335 4.863 4.527 0.001 0.000 0.358 51 F C 0.080 175.751 175.800 -0.214 0.000 1.095 51 F CA 0.178 57.852 58.000 -0.544 0.000 1.216 51 F CB 0.523 39.387 39.000 -0.228 0.000 1.125 51 F HN 0.330 nan 8.300 nan 0.000 0.549 52 K N 5.253 124.971 120.400 -1.138 0.000 2.270 52 K HA 0.823 5.144 4.320 0.001 0.000 0.255 52 K C -1.858 174.266 176.600 -0.793 0.000 0.936 52 K CA -0.614 55.247 56.287 -0.709 0.000 0.809 52 K CB 1.569 33.724 32.500 -0.575 0.000 1.131 52 K HN 0.861 nan 8.250 nan 0.000 0.427 53 A N 1.709 124.437 122.820 -0.154 0.000 2.599 53 A HA 0.391 4.712 4.320 0.001 0.000 0.294 53 A C -1.466 176.292 177.584 0.291 0.000 1.055 53 A CA -0.605 51.474 52.037 0.069 0.000 0.683 53 A CB 1.409 20.495 19.000 0.143 0.000 1.278 53 A HN 0.552 nan 8.150 nan 0.000 0.412 54 S N 0.018 115.825 115.700 0.179 0.000 2.508 54 S HA 0.598 5.068 4.470 0.001 0.000 0.284 54 S C 0.474 175.147 174.600 0.123 0.000 1.192 54 S CA -0.200 58.066 58.200 0.109 0.000 1.070 54 S CB 0.080 63.286 63.200 0.009 0.000 1.004 54 S HN 1.368 nan 8.310 nan 0.000 0.493 55 F N 1.989 122.057 119.950 0.197 0.000 2.754 55 F HA 0.544 5.071 4.527 0.001 0.000 0.297 55 F C 0.476 176.317 175.800 0.068 0.000 1.122 55 F CA -0.406 57.665 58.000 0.119 0.000 1.400 55 F CB 0.319 39.417 39.000 0.164 0.000 1.117 55 F HN 0.438 nan 8.300 nan 0.000 0.587 56 D N 1.403 121.512 120.400 -0.485 0.000 2.445 56 D HA 0.114 4.755 4.640 0.001 0.000 0.236 56 D C -1.426 174.780 176.300 -0.157 0.000 1.315 56 D CA -0.252 53.604 54.000 -0.241 0.000 0.924 56 D CB 0.830 41.528 40.800 -0.170 0.000 1.447 56 D HN 0.015 nan 8.370 nan 0.000 0.532 57 K N 1.815 122.141 120.400 -0.123 0.000 2.292 57 K HA 0.559 4.880 4.320 0.001 0.000 0.290 57 K C 0.665 177.176 176.600 -0.148 0.000 1.083 57 K CA -0.183 56.043 56.287 -0.103 0.000 0.918 57 K CB 0.715 33.178 32.500 -0.062 0.000 1.089 57 K HN 0.262 nan 8.250 nan 0.000 0.473 58 A N 4.078 126.750 122.820 -0.248 0.000 2.021 58 A HA -0.034 4.287 4.320 0.001 0.000 0.216 58 A C 0.733 178.172 177.584 -0.242 0.000 1.163 58 A CA 0.550 52.377 52.037 -0.350 0.000 0.676 58 A CB -0.386 18.183 19.000 -0.718 0.000 0.818 58 A HN 0.719 nan 8.150 nan 0.000 0.453 59 N N 1.266 119.838 118.700 -0.212 0.000 2.521 59 N HA 0.210 4.951 4.740 0.001 0.000 0.236 59 N C -0.668 174.758 175.510 -0.140 0.000 1.067 59 N CA -0.079 52.828 53.050 -0.240 0.000 0.939 59 N CB -0.012 38.292 38.487 -0.306 0.000 1.201 59 N HN 0.327 nan 8.380 nan 0.000 0.511 60 R N 1.022 121.449 120.500 -0.122 0.000 2.803 60 R HA 0.298 4.638 4.340 0.001 0.000 0.276 60 R C 1.234 177.497 176.300 -0.061 0.000 0.978 60 R CA -0.672 55.385 56.100 -0.072 0.000 0.939 60 R CB 1.194 31.457 30.300 -0.062 0.000 1.179 60 R HN 0.576 nan 8.270 nan 0.000 0.472 61 S N 0.061 115.743 115.700 -0.030 0.000 2.382 61 S HA -0.054 4.417 4.470 0.001 0.000 0.228 61 S C 0.684 175.268 174.600 -0.027 0.000 1.027 61 S CA 0.632 58.819 58.200 -0.023 0.000 0.991 61 S CB 0.101 63.300 63.200 -0.001 0.000 0.823 61 S HN 0.457 nan 8.310 nan 0.000 0.469 62 S N 0.398 116.085 115.700 -0.022 0.000 2.599 62 S HA 0.548 5.018 4.470 0.001 0.000 0.287 62 S C 1.028 175.588 174.600 -0.068 0.000 1.105 62 S CA -0.497 57.685 58.200 -0.029 0.000 0.899 62 S CB 1.763 64.970 63.200 0.012 0.000 1.100 62 S HN 0.461 nan 8.310 nan 0.000 0.482 63 I N -0.804 119.683 120.570 -0.138 0.000 2.454 63 I HA -0.081 4.090 4.170 0.001 0.000 0.254 63 I C 0.992 176.903 176.117 -0.344 0.000 1.156 63 I CA 1.535 62.672 61.300 -0.272 0.000 1.433 63 I CB -0.261 37.517 38.000 -0.368 0.000 1.082 63 I HN 0.578 nan 8.210 nan 0.000 0.432 64 H N 1.420 120.504 119.070 0.023 0.000 2.652 64 H HA 0.310 4.866 4.556 0.001 0.000 0.274 64 H C 0.991 176.359 175.328 0.067 0.000 1.021 64 H CA 0.273 56.347 56.048 0.044 0.000 1.187 64 H CB 0.076 29.862 29.762 0.040 0.000 1.505 64 H HN 0.449 nan 8.280 nan 0.000 0.530 65 S N 0.564 116.343 115.700 0.132 0.000 2.568 65 S HA -0.058 4.412 4.470 0.001 0.000 0.282 65 S C -0.011 174.691 174.600 0.171 0.000 1.338 65 S CA -0.608 57.672 58.200 0.134 0.000 1.045 65 S CB 0.784 64.034 63.200 0.082 0.000 0.873 65 S HN 0.254 nan 8.310 nan 0.000 0.516 66 Y N 3.214 123.547 120.300 0.055 0.000 2.544 66 Y HA 0.160 4.711 4.550 0.001 0.000 0.330 66 Y C 1.793 177.725 175.900 0.053 0.000 1.136 66 Y CA -0.672 57.463 58.100 0.059 0.000 1.417 66 Y CB 0.552 39.046 38.460 0.056 0.000 1.229 66 Y HN 0.892 nan 8.280 nan 0.000 0.532 67 R N 3.536 123.842 120.500 -0.323 0.000 2.189 67 R HA 0.319 4.660 4.340 0.001 0.000 0.218 67 R C 0.605 176.681 176.300 -0.373 0.000 1.074 67 R CA 0.775 56.714 56.100 -0.268 0.000 0.991 67 R CB -0.149 30.049 30.300 -0.170 0.000 0.883 67 R HN 0.885 nan 8.270 nan 0.000 0.457 68 G N -0.187 108.085 108.800 -0.879 0.000 2.371 68 G HA2 -0.157 3.804 3.960 0.001 0.000 0.663 68 G HA3 -0.157 3.804 3.960 0.001 0.000 0.663 68 G C 0.315 174.912 174.900 -0.504 0.000 1.311 68 G CA -0.390 44.387 45.100 -0.538 0.000 0.985 68 G HN 0.382 nan 8.290 nan 0.000 0.566 69 V N -1.029 118.886 119.914 0.002 0.000 2.867 69 V HA 0.406 4.526 4.120 0.001 0.000 0.260 69 V C 1.910 178.084 176.094 0.133 0.000 1.099 69 V CA 1.849 64.242 62.300 0.155 0.000 1.122 69 V CB -1.288 30.637 31.823 0.171 0.000 0.708 69 V HN 2.855 nan 8.190 nan 0.000 0.490 70 G N -0.576 108.332 108.800 0.179 0.000 2.756 70 G HA2 -0.174 3.787 3.960 0.001 0.000 0.678 70 G HA3 -0.174 3.787 3.960 0.001 0.000 0.678 70 G C -0.262 174.803 174.900 0.274 0.000 1.349 70 G CA -0.067 45.199 45.100 0.277 0.000 0.847 70 G HN 0.791 nan 8.290 nan 0.000 0.548 71 L N 0.130 121.461 121.223 0.180 0.000 1.956 71 L HA -0.053 4.288 4.340 0.001 0.000 0.216 71 L C 2.850 179.592 176.870 -0.213 0.000 1.073 71 L CA 3.231 57.914 54.840 -0.261 0.000 0.762 71 L CB -0.471 41.535 42.059 -0.088 0.000 0.889 71 L HN 0.742 nan 8.230 nan 0.000 0.433 72 E N -0.524 119.640 120.200 -0.059 0.000 2.047 72 E HA -0.259 4.091 4.350 0.001 0.000 0.191 72 E C 2.143 178.729 176.600 -0.023 0.000 0.987 72 E CA 1.446 57.823 56.400 -0.038 0.000 0.799 72 E CB -0.322 29.378 29.700 0.001 0.000 0.752 72 E HN 0.589 nan 8.360 nan 0.000 0.449 73 E N 0.706 120.911 120.200 0.008 0.000 2.106 73 E HA -0.085 4.266 4.350 0.001 0.000 0.192 73 E C 2.080 178.678 176.600 -0.003 0.000 0.984 73 E CA 1.379 57.790 56.400 0.019 0.000 0.806 73 E CB -0.662 29.070 29.700 0.054 0.000 0.750 73 E HN 0.226 nan 8.360 nan 0.000 0.458 74 G N 0.932 109.728 108.800 -0.006 0.000 2.446 74 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 74 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 74 G C 1.589 176.472 174.900 -0.029 0.000 1.168 74 G CA 1.045 46.131 45.100 -0.024 0.000 0.771 74 G HN 0.315 nan 8.290 nan 0.000 0.551 75 L N 0.182 121.394 121.223 -0.017 0.000 2.083 75 L HA -0.050 4.291 4.340 0.001 0.000 0.209 75 L C 2.809 179.731 176.870 0.086 0.000 1.083 75 L CA 1.493 56.388 54.840 0.091 0.000 0.752 75 L CB -0.385 41.658 42.059 -0.028 0.000 0.899 75 L HN 0.244 nan 8.230 nan 0.000 0.433 76 K N 1.099 121.513 120.400 0.023 0.000 2.063 76 K HA -0.196 4.125 4.320 0.001 0.000 0.208 76 K C 2.095 178.702 176.600 0.011 0.000 1.048 76 K CA 1.515 57.813 56.287 0.018 0.000 0.928 76 K CB -0.109 32.394 32.500 0.004 0.000 0.713 76 K HN 0.228 nan 8.250 nan 0.000 0.442 77 I N 0.285 120.835 120.570 -0.034 0.000 2.226 77 I HA -0.269 3.902 4.170 0.001 0.000 0.245 77 I C 2.058 178.140 176.117 -0.059 0.000 1.100 77 I CA 1.368 62.616 61.300 -0.086 0.000 1.374 77 I CB -0.307 37.592 38.000 -0.168 0.000 1.057 77 I HN 0.132 nan 8.210 nan 0.000 0.413 78 F N 1.131 121.119 119.950 0.064 0.000 2.171 78 F HA -0.211 4.317 4.527 0.001 0.000 0.300 78 F C 2.527 178.349 175.800 0.037 0.000 1.090 78 F CA 1.246 59.291 58.000 0.076 0.000 1.293 78 F CB -0.293 38.762 39.000 0.091 0.000 1.013 78 F HN 0.053 nan 8.300 nan 0.000 0.486 79 E N 0.089 120.403 120.200 0.191 0.000 2.085 79 E HA -0.268 4.082 4.350 0.001 0.000 0.194 79 E C 1.975 178.609 176.600 0.057 0.000 0.994 79 E CA 1.307 57.767 56.400 0.099 0.000 0.801 79 E CB -0.123 29.613 29.700 0.059 0.000 0.743 79 E HN 0.077 nan 8.360 nan 0.000 0.453 80 K N 0.849 121.270 120.400 0.034 0.000 2.097 80 K HA -0.102 4.219 4.320 0.001 0.000 0.205 80 K C 1.862 178.453 176.600 -0.015 0.000 1.050 80 K CA 0.911 57.191 56.287 -0.010 0.000 0.938 80 K CB -0.410 32.074 32.500 -0.026 0.000 0.718 80 K HN -0.031 nan 8.250 nan 0.000 0.442 81 V N 1.208 121.152 119.914 0.049 0.000 2.295 81 V HA -0.266 3.854 4.120 0.001 0.000 0.246 81 V C 2.167 178.363 176.094 0.170 0.000 1.049 81 V CA 2.134 64.519 62.300 0.142 0.000 1.024 81 V CB -0.405 31.456 31.823 0.064 0.000 0.648 81 V HN 0.351 nan 8.190 nan 0.000 0.447 82 K N 0.099 120.574 120.400 0.125 0.000 2.026 82 K HA -0.126 4.195 4.320 0.001 0.000 0.208 82 K C 2.312 178.936 176.600 0.040 0.000 1.048 82 K CA 1.512 57.855 56.287 0.093 0.000 0.929 82 K CB -0.462 32.083 32.500 0.076 0.000 0.713 82 K HN 0.473 nan 8.250 nan 0.000 0.439 83 A N 1.314 124.135 122.820 0.001 0.000 1.877 83 A HA -0.239 4.082 4.320 0.001 0.000 0.216 83 A C 2.087 179.604 177.584 -0.112 0.000 1.186 83 A CA 1.765 53.776 52.037 -0.044 0.000 0.620 83 A CB -0.434 18.538 19.000 -0.047 0.000 0.822 83 A HN 0.402 nan 8.150 nan 0.000 0.443 84 E N -1.632 118.434 120.200 -0.222 0.000 2.072 84 E HA -0.084 4.266 4.350 0.001 0.000 0.190 84 E C 1.227 177.512 176.600 -0.526 0.000 0.982 84 E CA 1.092 57.197 56.400 -0.490 0.000 0.803 84 E CB -0.085 29.100 29.700 -0.859 0.000 0.755 84 E HN 0.679 nan 8.360 nan 0.000 0.453 85 F N -1.286 118.662 119.950 -0.003 0.000 2.724 85 F HA 0.342 4.870 4.527 0.001 0.000 0.306 85 F C 1.372 177.182 175.800 0.017 0.000 1.100 85 F CA 0.166 58.174 58.000 0.013 0.000 1.255 85 F CB 1.267 40.284 39.000 0.029 0.000 1.072 85 F HN 0.137 nan 8.300 nan 0.000 0.589 86 G N 2.471 111.353 108.800 0.137 0.000 2.198 86 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 86 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 86 G C 0.202 175.148 174.900 0.078 0.000 1.025 86 G CA 0.522 45.670 45.100 0.081 0.000 0.769 86 G HN 0.509 nan 8.290 nan 0.000 0.507 87 I N -2.627 118.006 120.570 0.104 0.000 2.707 87 I HA 0.828 4.999 4.170 0.001 0.000 0.309 87 I C -2.192 173.921 176.117 -0.007 0.000 1.001 87 I CA -3.251 58.073 61.300 0.039 0.000 1.129 87 I CB 1.762 39.789 38.000 0.045 0.000 1.308 87 I HN -0.123 nan 8.210 nan 0.000 0.466 88 P HA 0.304 nan 4.420 nan 0.000 0.276 88 P C -0.780 176.454 177.300 -0.110 0.000 1.252 88 P CA -0.362 62.682 63.100 -0.094 0.000 0.802 88 P CB 1.222 32.842 31.700 -0.134 0.000 1.035 89 V N -0.944 118.919 119.914 -0.086 0.000 3.001 89 V HA 0.732 4.853 4.120 0.001 0.000 0.314 89 V C -0.786 175.199 176.094 -0.181 0.000 1.099 89 V CA -1.035 61.216 62.300 -0.082 0.000 0.989 89 V CB 2.060 33.883 31.823 0.000 0.000 1.040 89 V HN 0.543 nan 8.190 nan 0.000 0.434 90 I N 1.900 122.356 120.570 -0.190 0.000 2.582 90 I HA 0.809 4.980 4.170 0.001 0.000 0.292 90 I C -0.621 175.395 176.117 -0.169 0.000 1.066 90 I CA 0.104 61.329 61.300 -0.125 0.000 1.053 90 I CB 2.182 40.233 38.000 0.084 0.000 1.241 90 I HN 1.063 nan 8.210 nan 0.000 0.421 91 T N 4.537 119.017 114.554 -0.122 0.000 2.843 91 T HA 0.390 4.741 4.350 0.001 0.000 0.302 91 T C -1.782 172.964 174.700 0.077 0.000 1.232 91 T CA -0.639 61.480 62.100 0.032 0.000 1.009 91 T CB 1.370 70.317 68.868 0.131 0.000 1.254 91 T HN 0.750 nan 8.240 nan 0.000 0.504 92 D N 1.051 121.500 120.400 0.081 0.000 2.268 92 D HA 0.564 5.205 4.640 0.001 0.000 0.249 92 D C -0.087 176.221 176.300 0.014 0.000 1.008 92 D CA -0.608 53.412 54.000 0.032 0.000 0.939 92 D CB 1.476 42.282 40.800 0.009 0.000 1.170 92 D HN 0.532 nan 8.370 nan 0.000 0.468 93 V N -1.773 118.145 119.914 0.007 0.000 2.735 93 V HA 0.520 4.641 4.120 0.001 0.000 0.310 93 V C 0.131 176.199 176.094 -0.044 0.000 1.061 93 V CA -0.730 61.550 62.300 -0.034 0.000 0.913 93 V CB 1.759 33.575 31.823 -0.011 0.000 1.005 93 V HN 0.940 nan 8.190 nan 0.000 0.428 94 H N 0.460 119.486 119.070 -0.072 0.000 2.916 94 H HA 0.546 5.103 4.556 0.001 0.000 0.262 94 H C -0.674 174.628 175.328 -0.044 0.000 1.178 94 H CA -0.417 55.589 56.048 -0.070 0.000 1.090 94 H CB 1.025 30.780 29.762 -0.012 0.000 1.657 94 H HN 0.708 nan 8.280 nan 0.000 0.601 95 E N 1.286 121.340 120.200 -0.242 0.000 2.308 95 E HA 0.238 4.588 4.350 0.001 0.000 0.275 95 E C -2.286 174.204 176.600 -0.183 0.000 0.890 95 E CA -1.938 54.365 56.400 -0.163 0.000 0.754 95 E CB 2.913 32.472 29.700 -0.234 0.000 1.207 95 E HN -0.059 nan 8.360 nan 0.000 0.426 96 P HA -0.220 nan 4.420 nan 0.000 0.216 96 P C 1.099 178.384 177.300 -0.025 0.000 1.150 96 P CA 1.754 64.836 63.100 -0.030 0.000 0.843 96 P CB -0.022 31.688 31.700 0.017 0.000 0.787 97 H N -1.099 117.968 119.070 -0.004 0.000 2.489 97 H HA -0.039 4.517 4.556 0.001 0.000 0.293 97 H C 1.660 176.989 175.328 0.002 0.000 1.066 97 H CA 1.138 57.186 56.048 0.000 0.000 1.305 97 H CB -1.215 28.549 29.762 0.004 0.000 1.386 97 H HN 0.200 nan 8.280 nan 0.000 0.551 98 Q N -0.163 119.343 119.800 -0.491 0.000 2.378 98 Q HA 0.004 4.345 4.340 0.001 0.000 0.205 98 Q C 2.006 177.950 176.000 -0.092 0.000 0.954 98 Q CA 0.757 56.394 55.803 -0.277 0.000 0.901 98 Q CB 0.069 28.632 28.738 -0.291 0.000 0.981 98 Q HN 0.548 nan 8.270 nan 0.000 0.483 99 C N 0.981 120.237 119.300 -0.073 0.000 2.436 99 C HA -0.168 4.293 4.460 0.001 0.000 0.277 99 C C 2.577 177.563 174.990 -0.007 0.000 1.241 99 C CA 0.831 59.836 59.018 -0.023 0.000 1.721 99 C CB -0.796 26.937 27.740 -0.011 0.000 2.043 99 C HN 0.555 nan 8.230 nan 0.000 0.472 100 Q N 0.596 120.395 119.800 -0.001 0.000 2.002 100 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 100 Q C -0.115 175.882 176.000 -0.005 0.000 0.988 100 Q CA 1.954 57.759 55.803 0.004 0.000 0.843 100 Q CB -1.419 27.326 28.738 0.012 0.000 0.908 100 Q HN 0.545 nan 8.270 nan 0.000 0.420 101 P HA -0.117 nan 4.420 nan 0.000 0.218 101 P C 1.523 178.795 177.300 -0.047 0.000 1.148 101 P CA 1.224 64.310 63.100 -0.024 0.000 0.822 101 P CB -0.042 31.642 31.700 -0.025 0.000 0.784 102 V N 0.758 120.642 119.914 -0.049 0.000 2.379 102 V HA -0.149 3.971 4.120 0.001 0.000 0.245 102 V C 2.792 178.861 176.094 -0.040 0.000 1.044 102 V CA 2.049 64.316 62.300 -0.055 0.000 1.036 102 V CB -1.665 30.163 31.823 0.007 0.000 0.664 102 V HN 0.087 nan 8.190 nan 0.000 0.453 103 A N -0.326 122.481 122.820 -0.021 0.000 2.019 103 A HA -0.230 4.091 4.320 0.001 0.000 0.219 103 A C 2.098 179.671 177.584 -0.019 0.000 1.164 103 A CA 1.706 53.733 52.037 -0.016 0.000 0.644 103 A CB -0.446 18.555 19.000 0.000 0.000 0.805 103 A HN 0.650 nan 8.150 nan 0.000 0.449 104 E N -0.684 119.506 120.200 -0.017 0.000 2.204 104 E HA -0.079 4.272 4.350 0.001 0.000 0.194 104 E C 1.633 178.225 176.600 -0.014 0.000 0.989 104 E CA 1.215 57.608 56.400 -0.012 0.000 0.824 104 E CB -0.052 29.643 29.700 -0.009 0.000 0.756 104 E HN 0.480 nan 8.360 nan 0.000 0.477 105 V N 0.140 120.040 119.914 -0.024 0.000 2.788 105 V HA 0.000 4.121 4.120 0.001 0.000 0.241 105 V C 0.901 176.966 176.094 -0.047 0.000 1.083 105 V CA 0.340 62.630 62.300 -0.017 0.000 1.103 105 V CB 0.617 32.442 31.823 0.004 0.000 0.800 105 V HN 0.222 nan 8.190 nan 0.000 0.476 106 C N 1.505 120.749 119.300 -0.095 0.000 2.388 106 C HA 0.273 4.734 4.460 0.001 0.000 0.362 106 C C 1.539 176.472 174.990 -0.096 0.000 1.266 106 C CA -0.523 58.398 59.018 -0.161 0.000 2.028 106 C CB 0.506 28.082 27.740 -0.274 0.000 2.440 106 C HN 0.587 nan 8.230 nan 0.000 0.547 107 D N 0.527 120.872 120.400 -0.092 0.000 2.183 107 D HA 0.007 4.647 4.640 0.001 0.000 0.203 107 D C 0.123 176.403 176.300 -0.034 0.000 0.969 107 D CA 1.187 55.154 54.000 -0.055 0.000 0.842 107 D CB 0.155 40.919 40.800 -0.060 0.000 0.957 107 D HN 0.366 nan 8.370 nan 0.000 0.484 108 V N 1.410 121.301 119.914 -0.038 0.000 2.709 108 V HA 0.383 4.503 4.120 0.001 0.000 0.308 108 V C -0.341 175.743 176.094 -0.017 0.000 1.062 108 V CA -1.126 61.176 62.300 0.004 0.000 0.901 108 V CB 2.094 33.971 31.823 0.091 0.000 1.003 108 V HN 0.044 nan 8.190 nan 0.000 0.425 109 I N 1.274 121.841 120.570 -0.006 0.000 2.441 109 I HA 0.766 4.936 4.170 0.001 0.000 0.295 109 I C -0.559 175.560 176.117 0.002 0.000 0.994 109 I CA -0.535 60.766 61.300 0.002 0.000 1.144 109 I CB 1.722 39.730 38.000 0.013 0.000 1.314 109 I HN 0.748 nan 8.210 nan 0.000 0.445 110 Q N 4.717 124.523 119.800 0.010 0.000 2.312 110 Q HA 0.476 4.817 4.340 0.001 0.000 0.263 110 Q C -1.715 174.268 176.000 -0.028 0.000 0.995 110 Q CA -0.997 54.797 55.803 -0.014 0.000 0.853 110 Q CB 2.413 31.157 28.738 0.010 0.000 1.300 110 Q HN 0.803 nan 8.270 nan 0.000 0.448 111 L N 6.638 127.830 121.223 -0.052 0.000 2.255 111 L HA 0.524 4.865 4.340 0.001 0.000 0.289 111 L C -2.548 174.241 176.870 -0.135 0.000 1.046 111 L CA -2.008 52.798 54.840 -0.057 0.000 0.816 111 L CB 0.914 42.985 42.059 0.020 0.000 1.197 111 L HN 0.529 nan 8.230 nan 0.000 0.427 112 P HA 0.117 nan 4.420 nan 0.000 0.268 112 P C 0.179 177.288 177.300 -0.319 0.000 1.205 112 P CA 0.095 63.027 63.100 -0.280 0.000 0.771 112 P CB 0.835 32.266 31.700 -0.447 0.000 0.858 113 A N 3.872 126.585 122.820 -0.179 0.000 1.908 113 A HA -0.221 4.100 4.320 0.001 0.000 0.218 113 A C 1.721 179.257 177.584 -0.080 0.000 1.181 113 A CA 1.889 53.842 52.037 -0.140 0.000 0.627 113 A CB -1.740 17.190 19.000 -0.117 0.000 0.818 113 A HN 0.718 nan 8.150 nan 0.000 0.445 114 F N -1.235 118.712 119.950 -0.006 0.000 2.451 114 F HA 0.171 4.698 4.527 0.001 0.000 0.299 114 F C 1.226 177.086 175.800 0.101 0.000 1.101 114 F CA 0.729 58.790 58.000 0.101 0.000 1.436 114 F CB -0.357 38.691 39.000 0.081 0.000 1.074 114 F HN 0.058 nan 8.300 nan 0.000 0.553 115 L N 0.437 121.315 121.223 -0.576 0.000 2.640 115 L HA 0.388 4.729 4.340 0.001 0.000 0.230 115 L C 2.378 179.159 176.870 -0.150 0.000 1.123 115 L CA 0.312 54.940 54.840 -0.353 0.000 0.900 115 L CB -0.357 41.395 42.059 -0.513 0.000 1.146 115 L HN 0.265 nan 8.230 nan 0.000 0.484 116 A N 0.441 123.199 122.820 -0.104 0.000 2.125 116 A HA -0.094 4.226 4.320 0.001 0.000 0.219 116 A C 2.131 179.713 177.584 -0.003 0.000 1.156 116 A CA 1.091 53.100 52.037 -0.047 0.000 0.671 116 A CB -0.248 18.712 19.000 -0.066 0.000 0.794 116 A HN 0.379 nan 8.150 nan 0.000 0.459 117 R N -0.440 120.074 120.500 0.022 0.000 2.432 117 R HA 0.117 4.458 4.340 0.001 0.000 0.260 117 R C -0.349 175.951 176.300 0.000 0.000 0.935 117 R CA -0.146 55.970 56.100 0.027 0.000 1.080 117 R CB 0.298 30.646 30.300 0.079 0.000 1.155 117 R HN 0.495 nan 8.270 nan 0.000 0.531 118 Q N 1.399 121.189 119.800 -0.018 0.000 2.348 118 Q HA 0.057 4.398 4.340 0.001 0.000 0.251 118 Q C 0.487 176.450 176.000 -0.061 0.000 1.113 118 Q CA 0.366 56.152 55.803 -0.028 0.000 0.902 118 Q CB 1.247 29.967 28.738 -0.030 0.000 1.333 118 Q HN 0.077 nan 8.270 nan 0.000 0.457 119 T N 1.750 116.269 114.554 -0.060 0.000 2.803 119 T HA -0.144 4.207 4.350 0.001 0.000 0.269 119 T C 0.904 175.542 174.700 -0.103 0.000 1.052 119 T CA 1.289 63.335 62.100 -0.091 0.000 1.136 119 T CB 0.125 68.953 68.868 -0.066 0.000 0.864 119 T HN 0.457 nan 8.240 nan 0.000 0.467 120 D N 0.755 121.116 120.400 -0.066 0.000 2.117 120 D HA -0.014 4.626 4.640 0.001 0.000 0.198 120 D C 1.969 178.228 176.300 -0.069 0.000 0.982 120 D CA 0.518 54.485 54.000 -0.055 0.000 0.828 120 D CB -0.365 40.421 40.800 -0.024 0.000 0.967 120 D HN 0.199 nan 8.370 nan 0.000 0.464 121 L N 0.428 121.608 121.223 -0.071 0.000 2.109 121 L HA -0.064 4.277 4.340 0.001 0.000 0.207 121 L C 2.140 178.941 176.870 -0.116 0.000 1.086 121 L CA 1.079 55.876 54.840 -0.071 0.000 0.760 121 L CB -0.371 41.653 42.059 -0.058 0.000 0.910 121 L HN -0.149 nan 8.230 nan 0.000 0.437 122 V N -1.173 118.620 119.914 -0.203 0.000 2.295 122 V HA -0.284 3.837 4.120 0.001 0.000 0.246 122 V C 2.497 178.286 176.094 -0.508 0.000 1.049 122 V CA 1.756 63.771 62.300 -0.476 0.000 1.024 122 V CB -0.508 30.981 31.823 -0.557 0.000 0.648 122 V HN 0.315 nan 8.190 nan 0.000 0.447 123 V N 0.179 119.913 119.914 -0.299 0.000 2.295 123 V HA -0.239 3.882 4.120 0.001 0.000 0.246 123 V C 2.698 178.723 176.094 -0.115 0.000 1.049 123 V CA 1.996 64.174 62.300 -0.202 0.000 1.024 123 V CB -1.116 30.631 31.823 -0.126 0.000 0.648 123 V HN 0.560 nan 8.190 nan 0.000 0.447 124 A N -0.678 122.093 122.820 -0.082 0.000 1.933 124 A HA -0.241 4.080 4.320 0.001 0.000 0.218 124 A C 2.244 179.825 177.584 -0.006 0.000 1.175 124 A CA 2.251 54.267 52.037 -0.033 0.000 0.628 124 A CB -0.462 18.522 19.000 -0.026 0.000 0.814 124 A HN 0.505 nan 8.150 nan 0.000 0.444 125 M N -0.782 118.819 119.600 0.002 0.000 2.099 125 M HA -0.101 4.379 4.480 0.001 0.000 0.262 125 M C 2.601 179.004 176.300 0.171 0.000 1.067 125 M CA 1.336 56.698 55.300 0.104 0.000 1.124 125 M CB -0.445 32.283 32.600 0.213 0.000 1.353 125 M HN 0.471 nan 8.290 nan 0.000 0.410 126 A N 0.756 123.661 122.820 0.141 0.000 1.883 126 A HA -0.199 4.122 4.320 0.001 0.000 0.217 126 A C 2.057 179.710 177.584 0.114 0.000 1.186 126 A CA 1.835 53.997 52.037 0.209 0.000 0.624 126 A CB -0.622 18.408 19.000 0.051 0.000 0.822 126 A HN 0.446 nan 8.150 nan 0.000 0.444 127 K N -0.365 120.065 120.400 0.049 0.000 2.439 127 K HA -0.073 4.248 4.320 0.001 0.000 0.197 127 K C 1.959 178.582 176.600 0.038 0.000 1.041 127 K CA 1.307 57.615 56.287 0.035 0.000 0.970 127 K CB -0.294 32.213 32.500 0.012 0.000 0.773 127 K HN 0.780 nan 8.250 nan 0.000 0.479 128 T N -2.150 112.432 114.554 0.046 0.000 2.929 128 T HA -0.069 4.282 4.350 0.001 0.000 0.271 128 T C 1.658 176.381 174.700 0.038 0.000 1.085 128 T CA 1.034 63.157 62.100 0.038 0.000 1.125 128 T CB -0.434 68.456 68.868 0.037 0.000 0.874 128 T HN 0.358 nan 8.240 nan 0.000 0.494 129 G N 1.230 110.062 108.800 0.053 0.000 2.166 129 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 129 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 129 G C 0.026 174.949 174.900 0.039 0.000 0.986 129 G CA 0.346 45.475 45.100 0.048 0.000 0.683 129 G HN 0.833 nan 8.290 nan 0.000 0.527 130 N N -0.924 117.799 118.700 0.038 0.000 2.483 130 N HA 0.458 5.199 4.740 0.001 0.000 0.269 130 N C 0.749 176.267 175.510 0.015 0.000 1.209 130 N CA -0.198 52.865 53.050 0.022 0.000 0.969 130 N CB 0.875 39.372 38.487 0.017 0.000 1.173 130 N HN 0.143 nan 8.380 nan 0.000 0.475 131 V N 1.803 121.719 119.914 0.003 0.000 2.673 131 V HA 0.074 4.194 4.120 0.001 0.000 0.303 131 V C -0.056 176.021 176.094 -0.028 0.000 1.046 131 V CA 0.037 62.332 62.300 -0.009 0.000 1.126 131 V CB 0.574 32.402 31.823 0.010 0.000 0.934 131 V HN 0.317 nan 8.190 nan 0.000 0.487 132 V N 4.203 124.064 119.914 -0.089 0.000 2.540 132 V HA 0.399 4.519 4.120 0.001 0.000 0.302 132 V C -0.137 175.849 176.094 -0.180 0.000 1.035 132 V CA -0.846 61.363 62.300 -0.152 0.000 0.873 132 V CB 2.013 33.653 31.823 -0.304 0.000 0.992 132 V HN 0.915 nan 8.190 nan 0.000 0.428 133 N N 4.037 122.656 118.700 -0.134 0.000 2.437 133 N HA 0.497 5.238 4.740 0.001 0.000 0.259 133 N C -0.952 174.446 175.510 -0.187 0.000 0.983 133 N CA -0.299 52.655 53.050 -0.160 0.000 0.937 133 N CB 0.870 39.281 38.487 -0.127 0.000 1.122 133 N HN 0.616 nan 8.380 nan 0.000 0.499 134 I N 3.383 123.822 120.570 -0.219 0.000 2.307 134 I HA 0.216 4.386 4.170 0.001 0.000 0.289 134 I C 0.261 176.270 176.117 -0.180 0.000 1.021 134 I CA -0.836 60.351 61.300 -0.189 0.000 1.224 134 I CB 0.842 38.719 38.000 -0.205 0.000 1.376 134 I HN 0.170 nan 8.210 nan 0.000 0.470 135 K N 6.258 126.550 120.400 -0.181 0.000 2.339 135 K HA 0.142 4.463 4.320 0.001 0.000 0.286 135 K C -0.078 176.416 176.600 -0.177 0.000 1.050 135 K CA -0.335 55.831 56.287 -0.202 0.000 0.956 135 K CB 0.951 33.322 32.500 -0.214 0.000 0.990 135 K HN 0.456 nan 8.250 nan 0.000 0.475 136 K N 5.031 125.327 120.400 -0.173 0.000 2.383 136 K HA 0.121 4.442 4.320 0.001 0.000 0.286 136 K C -2.298 174.156 176.600 -0.243 0.000 1.051 136 K CA -1.419 54.756 56.287 -0.186 0.000 0.974 136 K CB 0.402 32.802 32.500 -0.168 0.000 0.968 136 K HN 0.153 nan 8.250 nan 0.000 0.475 137 P HA -0.092 nan 4.420 nan 0.000 0.266 137 P C -0.254 176.719 177.300 -0.545 0.000 1.195 137 P CA 0.026 62.758 63.100 -0.612 0.000 0.768 137 P CB 0.701 31.675 31.700 -1.210 0.000 0.838 138 Q N 2.009 121.570 119.800 -0.398 0.000 2.291 138 Q HA -0.147 4.194 4.340 0.001 0.000 0.206 138 Q C 0.825 176.773 176.000 -0.086 0.000 0.976 138 Q CA 1.584 57.294 55.803 -0.156 0.000 0.875 138 Q CB -0.775 27.961 28.738 -0.004 0.000 0.927 138 Q HN 0.548 nan 8.270 nan 0.000 0.450 139 F N -0.768 119.193 119.950 0.019 0.000 2.693 139 F HA 0.430 4.957 4.527 0.001 0.000 0.303 139 F C 0.136 175.939 175.800 0.005 0.000 1.097 139 F CA -0.913 57.097 58.000 0.017 0.000 1.330 139 F CB 0.025 39.039 39.000 0.023 0.000 1.067 139 F HN -0.069 nan 8.300 nan 0.000 0.565 140 L N 1.512 122.637 121.223 -0.164 0.000 2.322 140 L HA 0.531 4.872 4.340 0.001 0.000 0.281 140 L C 0.424 177.249 176.870 -0.075 0.000 1.014 140 L CA -0.870 53.919 54.840 -0.086 0.000 0.815 140 L CB 1.520 43.455 42.059 -0.207 0.000 1.247 140 L HN 0.219 nan 8.230 nan 0.000 0.421 141 S N 4.794 120.475 115.700 -0.031 0.000 2.585 141 S HA 0.363 4.833 4.470 0.001 0.000 0.273 141 S C -1.700 172.858 174.600 -0.070 0.000 1.339 141 S CA -0.870 57.302 58.200 -0.046 0.000 1.028 141 S CB 0.945 64.132 63.200 -0.021 0.000 0.906 141 S HN 0.604 nan 8.310 nan 0.000 0.528 142 P HA -0.110 nan 4.420 nan 0.000 0.218 142 P C 1.533 178.793 177.300 -0.067 0.000 1.148 142 P CA 1.597 64.636 63.100 -0.101 0.000 0.822 142 P CB -0.425 31.198 31.700 -0.127 0.000 0.784 143 S N -0.921 114.750 115.700 -0.048 0.000 2.507 143 S HA -0.110 4.360 4.470 0.001 0.000 0.235 143 S C 1.835 176.421 174.600 -0.023 0.000 0.988 143 S CA 0.615 58.797 58.200 -0.031 0.000 0.944 143 S CB -0.968 62.219 63.200 -0.022 0.000 0.762 143 S HN 0.255 nan 8.310 nan 0.000 0.526 144 Q N -0.316 119.467 119.800 -0.027 0.000 2.392 144 Q HA 0.270 4.611 4.340 0.001 0.000 0.203 144 Q C 1.531 177.515 176.000 -0.025 0.000 0.917 144 Q CA 0.059 55.851 55.803 -0.017 0.000 0.939 144 Q CB -0.100 28.634 28.738 -0.007 0.000 1.063 144 Q HN 0.468 nan 8.270 nan 0.000 0.516 145 M N 0.710 120.285 119.600 -0.042 0.000 2.213 145 M HA -0.165 4.316 4.480 0.001 0.000 0.263 145 M C 2.217 178.496 176.300 -0.036 0.000 1.062 145 M CA 1.545 56.816 55.300 -0.048 0.000 1.105 145 M CB -0.785 31.776 32.600 -0.065 0.000 1.385 145 M HN 0.106 nan 8.290 nan 0.000 0.417 146 K N -0.421 119.963 120.400 -0.027 0.000 2.209 146 K HA -0.068 4.252 4.320 0.001 0.000 0.204 146 K C 1.397 177.988 176.600 -0.014 0.000 1.048 146 K CA 1.372 57.647 56.287 -0.020 0.000 0.940 146 K CB -1.343 31.155 32.500 -0.005 0.000 0.729 146 K HN 0.480 nan 8.250 nan 0.000 0.451 147 N N 0.899 119.595 118.700 -0.007 0.000 2.216 147 N HA 0.102 4.842 4.740 0.001 0.000 0.183 147 N C 1.870 177.383 175.510 0.005 0.000 1.017 147 N CA 1.705 54.756 53.050 0.001 0.000 0.861 147 N CB -0.341 38.149 38.487 0.005 0.000 0.986 147 N HN 0.429 nan 8.380 nan 0.000 0.428 148 I N 0.440 121.019 120.570 0.015 0.000 2.202 148 I HA -0.175 3.996 4.170 0.001 0.000 0.242 148 I C 2.081 178.276 176.117 0.130 0.000 1.091 148 I CA 0.656 61.997 61.300 0.068 0.000 1.368 148 I CB -0.301 37.745 38.000 0.076 0.000 1.058 148 I HN -0.125 nan 8.210 nan 0.000 0.410 149 V N 0.819 120.742 119.914 0.014 0.000 2.332 149 V HA -0.296 3.825 4.120 0.001 0.000 0.248 149 V C 2.648 178.601 176.094 -0.235 0.000 1.055 149 V CA 2.169 64.385 62.300 -0.139 0.000 1.038 149 V CB -0.745 30.947 31.823 -0.219 0.000 0.651 149 V HN 0.386 nan 8.190 nan 0.000 0.450 150 E N -0.568 119.576 120.200 -0.093 0.000 2.097 150 E HA -0.286 4.065 4.350 0.001 0.000 0.196 150 E C 2.251 178.868 176.600 0.028 0.000 1.000 150 E CA 1.645 58.045 56.400 -0.001 0.000 0.804 150 E CB -0.364 29.352 29.700 0.027 0.000 0.740 150 E HN 0.727 nan 8.360 nan 0.000 0.454 151 K N -0.981 119.417 120.400 -0.002 0.000 2.057 151 K HA -0.043 4.278 4.320 0.001 0.000 0.206 151 K C 2.033 178.576 176.600 -0.095 0.000 1.050 151 K CA 1.507 57.757 56.287 -0.060 0.000 0.935 151 K CB -0.326 32.100 32.500 -0.123 0.000 0.715 151 K HN 0.228 nan 8.250 nan 0.000 0.439 152 F N 0.631 120.541 119.950 -0.066 0.000 2.095 152 F HA -0.217 4.311 4.527 0.001 0.000 0.298 152 F C 2.231 178.062 175.800 0.053 0.000 1.104 152 F CA 1.608 59.584 58.000 -0.040 0.000 1.232 152 F CB -0.424 38.521 39.000 -0.091 0.000 0.987 152 F HN 0.214 nan 8.300 nan 0.000 0.475 153 H N -0.766 118.410 119.070 0.176 0.000 2.353 153 H HA -0.157 4.399 4.556 0.001 0.000 0.300 153 H C 2.124 177.484 175.328 0.054 0.000 1.090 153 H CA 1.260 57.365 56.048 0.096 0.000 1.327 153 H CB -0.131 29.673 29.762 0.070 0.000 1.383 153 H HN 0.337 nan 8.280 nan 0.000 0.508 154 E N 0.498 120.794 120.200 0.160 0.000 2.118 154 E HA -0.150 4.200 4.350 0.001 0.000 0.195 154 E C 2.058 178.685 176.600 0.045 0.000 0.992 154 E CA 0.771 57.215 56.400 0.073 0.000 0.804 154 E CB -0.003 29.717 29.700 0.033 0.000 0.741 154 E HN 0.441 nan 8.360 nan 0.000 0.458 155 A N -0.040 122.801 122.820 0.034 0.000 2.259 155 A HA 0.280 4.601 4.320 0.001 0.000 0.208 155 A C 1.521 179.138 177.584 0.054 0.000 1.201 155 A CA 0.764 52.809 52.037 0.014 0.000 0.824 155 A CB -0.169 18.800 19.000 -0.052 0.000 0.838 155 A HN 0.335 nan 8.150 nan 0.000 0.485 156 G N -0.874 107.980 108.800 0.090 0.000 2.141 156 G HA2 -0.215 3.745 3.960 0.001 0.000 0.231 156 G HA3 -0.215 3.745 3.960 0.001 0.000 0.231 156 G C -0.176 174.792 174.900 0.113 0.000 0.984 156 G CA 0.134 45.285 45.100 0.084 0.000 0.660 156 G HN 0.586 nan 8.290 nan 0.000 0.525 157 N N 0.202 119.014 118.700 0.188 0.000 2.442 157 N HA 0.580 5.321 4.740 0.001 0.000 0.274 157 N C 0.982 176.656 175.510 0.273 0.000 1.002 157 N CA 0.330 53.500 53.050 0.201 0.000 0.910 157 N CB 1.276 39.906 38.487 0.238 0.000 1.244 157 N HN 0.305 nan 8.380 nan 0.000 0.492 158 G N 2.165 111.082 108.800 0.195 0.000 3.192 158 G HA2 0.038 3.999 3.960 0.001 0.000 0.239 158 G HA3 0.038 3.999 3.960 0.001 0.000 0.239 158 G C 0.183 175.148 174.900 0.108 0.000 1.084 158 G CA -0.147 45.092 45.100 0.232 0.000 0.784 158 G HN 0.423 nan 8.290 nan 0.000 0.540 159 K N 1.570 121.998 120.400 0.047 0.000 2.307 159 K HA 0.345 4.665 4.320 0.001 0.000 0.240 159 K C -0.726 175.840 176.600 -0.057 0.000 1.214 159 K CA 0.083 56.373 56.287 0.006 0.000 1.149 159 K CB 0.095 32.601 32.500 0.010 0.000 1.668 159 K HN 0.212 nan 8.250 nan 0.000 0.314 160 L N 2.649 123.825 121.223 -0.079 0.000 2.346 160 L HA 0.586 4.927 4.340 0.001 0.000 0.276 160 L C -0.215 176.580 176.870 -0.124 0.000 1.006 160 L CA -1.038 53.689 54.840 -0.188 0.000 0.817 160 L CB 1.590 43.478 42.059 -0.285 0.000 1.272 160 L HN 0.202 nan 8.230 nan 0.000 0.421 161 I N 3.315 123.796 120.570 -0.149 0.000 2.530 161 I HA 0.449 4.620 4.170 0.001 0.000 0.297 161 I C -0.677 175.353 176.117 -0.145 0.000 1.011 161 I CA -0.566 60.670 61.300 -0.106 0.000 1.107 161 I CB 2.089 40.036 38.000 -0.088 0.000 1.285 161 I HN 0.346 nan 8.210 nan 0.000 0.436 162 L N 5.403 126.564 121.223 -0.103 0.000 2.313 162 L HA 0.528 4.869 4.340 0.001 0.000 0.283 162 L C -0.738 176.082 176.870 -0.082 0.000 1.013 162 L CA -0.531 54.248 54.840 -0.102 0.000 0.816 162 L CB 1.764 43.782 42.059 -0.068 0.000 1.236 162 L HN 0.613 nan 8.230 nan 0.000 0.419 163 C N 3.140 122.368 119.300 -0.120 0.000 2.322 163 C HA 0.444 4.904 4.460 0.001 0.000 0.324 163 C C 0.163 175.108 174.990 -0.075 0.000 1.249 163 C CA -0.528 58.417 59.018 -0.121 0.000 1.453 163 C CB 0.856 28.426 27.740 -0.283 0.000 2.145 163 C HN 0.866 nan 8.230 nan 0.000 0.466 164 E N 3.557 123.796 120.200 0.065 0.000 2.316 164 E HA 0.416 4.767 4.350 0.001 0.000 0.275 164 E C 0.544 177.233 176.600 0.148 0.000 1.029 164 E CA 0.213 56.656 56.400 0.071 0.000 0.871 164 E CB 0.535 30.289 29.700 0.089 0.000 1.022 164 E HN 0.723 nan 8.360 nan 0.000 0.418 165 R N 2.844 123.374 120.500 0.050 0.000 2.592 165 R HA 0.472 4.813 4.340 0.001 0.000 0.439 165 R C 0.210 176.558 176.300 0.080 0.000 0.995 165 R CA -0.136 56.008 56.100 0.074 0.000 1.141 165 R CB -0.043 30.253 30.300 -0.008 0.000 1.495 165 R HN 0.675 nan 8.270 nan 0.000 0.579 166 G N -0.146 108.694 108.800 0.066 0.000 2.707 166 G HA2 -0.046 3.915 3.960 0.001 0.000 0.686 166 G HA3 -0.046 3.915 3.960 0.001 0.000 0.686 166 G C -0.882 174.007 174.900 -0.018 0.000 1.315 166 G CA -0.414 44.706 45.100 0.033 0.000 0.832 166 G HN 0.247 nan 8.290 nan 0.000 0.573 167 S N -0.326 115.367 115.700 -0.012 0.000 2.536 167 S HA 0.755 5.225 4.470 0.001 0.000 0.298 167 S C 0.346 174.994 174.600 0.080 0.000 1.083 167 S CA -0.226 57.977 58.200 0.005 0.000 0.995 167 S CB 1.844 65.032 63.200 -0.021 0.000 1.058 167 S HN 1.212 nan 8.310 nan 0.000 0.488 168 S N 2.059 117.824 115.700 0.108 0.000 2.537 168 S HA 0.270 4.740 4.470 0.001 0.000 0.286 168 S C -0.764 173.966 174.600 0.217 0.000 1.299 168 S CA 0.049 58.340 58.200 0.151 0.000 1.067 168 S CB -0.281 63.006 63.200 0.145 0.000 0.864 168 S HN 0.540 nan 8.310 nan 0.000 0.494 169 F N 3.255 123.216 119.950 0.018 0.000 2.810 169 F HA 0.533 5.060 4.527 0.001 0.000 0.373 169 F C 0.625 176.413 175.800 -0.020 0.000 1.174 169 F CA 0.402 58.399 58.000 -0.005 0.000 1.141 169 F CB 0.004 39.006 39.000 0.004 0.000 1.420 169 F HN 0.886 nan 8.300 nan 0.000 0.518 170 G N 3.170 111.755 108.800 -0.357 0.000 2.552 170 G HA2 -0.308 3.652 3.960 0.001 0.000 0.265 170 G HA3 -0.308 3.652 3.960 0.001 0.000 0.265 170 G C -1.221 173.556 174.900 -0.206 0.000 1.234 170 G CA -0.130 44.723 45.100 -0.412 0.000 0.944 170 G HN 0.538 nan 8.290 nan 0.000 0.568 171 Y N 2.071 122.333 120.300 -0.063 0.000 2.308 171 Y HA 0.448 4.999 4.550 0.001 0.000 0.329 171 Y C 1.054 176.960 175.900 0.009 0.000 1.111 171 Y CA -0.193 57.896 58.100 -0.019 0.000 1.179 171 Y CB 1.078 39.524 38.460 -0.024 0.000 1.201 171 Y HN 0.601 nan 8.280 nan 0.000 0.483 172 D N 1.232 121.758 120.400 0.209 0.000 2.751 172 D HA -0.263 4.378 4.640 0.001 0.000 0.233 172 D C -0.700 175.674 176.300 0.123 0.000 1.149 172 D CA 0.924 55.001 54.000 0.128 0.000 0.682 172 D CB -0.884 39.970 40.800 0.089 0.000 1.068 172 D HN 0.521 nan 8.370 nan 0.000 0.429 173 N N -0.472 118.313 118.700 0.142 0.000 2.484 173 N HA 0.652 5.392 4.740 0.001 0.000 0.269 173 N C -1.416 174.205 175.510 0.185 0.000 1.237 173 N CA -0.518 52.627 53.050 0.160 0.000 0.838 173 N CB 1.483 40.082 38.487 0.187 0.000 1.593 173 N HN 0.008 nan 8.380 nan 0.000 0.485 174 L N 0.772 122.095 121.223 0.166 0.000 2.370 174 L HA 0.742 5.082 4.340 0.001 0.000 0.266 174 L C -0.633 176.284 176.870 0.078 0.000 1.002 174 L CA -1.156 53.766 54.840 0.136 0.000 0.818 174 L CB 2.166 44.285 42.059 0.099 0.000 1.325 174 L HN 0.269 nan 8.230 nan 0.000 0.418 175 V N 2.605 122.516 119.914 -0.006 0.000 2.735 175 V HA 0.558 4.679 4.120 0.001 0.000 0.310 175 V C -0.852 175.186 176.094 -0.094 0.000 1.061 175 V CA -0.534 61.676 62.300 -0.151 0.000 0.913 175 V CB 2.584 34.100 31.823 -0.511 0.000 1.005 175 V HN 0.406 nan 8.190 nan 0.000 0.428 176 V N 5.148 125.021 119.914 -0.067 0.000 2.348 176 V HA 0.339 4.460 4.120 0.001 0.000 0.270 176 V C -0.115 175.881 176.094 -0.163 0.000 1.037 176 V CA -0.492 61.760 62.300 -0.081 0.000 0.872 176 V CB 1.288 33.136 31.823 0.042 0.000 1.002 176 V HN 0.917 nan 8.190 nan 0.000 0.464 177 D N 5.605 125.870 120.400 -0.225 0.000 2.374 177 D HA 0.145 4.786 4.640 0.001 0.000 0.240 177 D C 1.097 177.224 176.300 -0.288 0.000 1.229 177 D CA -0.268 53.600 54.000 -0.219 0.000 0.895 177 D CB 1.062 41.745 40.800 -0.194 0.000 1.046 177 D HN 0.330 nan 8.370 nan 0.000 0.498 178 M N 3.327 122.833 119.600 -0.156 0.000 2.358 178 M HA -0.115 4.366 4.480 0.001 0.000 0.264 178 M C 1.640 177.941 176.300 0.001 0.000 1.064 178 M CA 0.775 56.061 55.300 -0.023 0.000 1.093 178 M CB -0.320 32.300 32.600 0.034 0.000 1.401 178 M HN 0.512 nan 8.290 nan 0.000 0.440 179 L N -1.067 120.110 121.223 -0.078 0.000 2.291 179 L HA -0.024 4.317 4.340 0.001 0.000 0.214 179 L C 2.545 179.353 176.870 -0.102 0.000 1.120 179 L CA 0.680 55.486 54.840 -0.057 0.000 0.799 179 L CB -1.068 40.957 42.059 -0.057 0.000 0.925 179 L HN 0.332 nan 8.230 nan 0.000 0.446 180 G N -0.052 108.604 108.800 -0.239 0.000 2.432 180 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 180 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 180 G C 1.387 176.127 174.900 -0.266 0.000 1.135 180 G CA 0.342 45.268 45.100 -0.290 0.000 0.767 180 G HN 0.228 nan 8.290 nan 0.000 0.550 181 F N 1.349 121.226 119.950 -0.121 0.000 2.069 181 F HA -0.036 4.491 4.527 0.001 0.000 0.298 181 F C 2.972 178.727 175.800 -0.075 0.000 1.113 181 F CA 1.035 58.968 58.000 -0.111 0.000 1.214 181 F CB -0.539 38.377 39.000 -0.139 0.000 0.978 181 F HN 0.192 nan 8.300 nan 0.000 0.474 182 G N -0.178 108.698 108.800 0.127 0.000 2.422 182 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 182 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 182 G C 1.722 176.634 174.900 0.020 0.000 1.146 182 G CA 1.058 46.191 45.100 0.056 0.000 0.769 182 G HN 0.243 nan 8.290 nan 0.000 0.547 183 V N 1.032 120.941 119.914 -0.008 0.000 2.332 183 V HA -0.230 3.891 4.120 0.001 0.000 0.248 183 V C 2.902 178.985 176.094 -0.018 0.000 1.055 183 V CA 2.128 64.414 62.300 -0.023 0.000 1.038 183 V CB -0.382 31.413 31.823 -0.047 0.000 0.651 183 V HN 0.388 nan 8.190 nan 0.000 0.450 184 M N -0.878 118.710 119.600 -0.021 0.000 2.132 184 M HA -0.173 4.308 4.480 0.001 0.000 0.263 184 M C 2.294 178.598 176.300 0.006 0.000 1.065 184 M CA 1.776 57.067 55.300 -0.016 0.000 1.122 184 M CB -0.463 32.123 32.600 -0.024 0.000 1.365 184 M HN 0.219 nan 8.290 nan 0.000 0.411 185 K N -0.098 120.317 120.400 0.025 0.000 2.032 185 K HA -0.168 4.152 4.320 0.001 0.000 0.209 185 K C 2.127 178.738 176.600 0.018 0.000 1.048 185 K CA 1.138 57.441 56.287 0.027 0.000 0.927 185 K CB -0.118 32.403 32.500 0.034 0.000 0.712 185 K HN 0.314 nan 8.250 nan 0.000 0.441 186 Q N -0.326 119.482 119.800 0.014 0.000 2.172 186 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 186 Q C 2.078 178.084 176.000 0.010 0.000 0.964 186 Q CA 1.774 57.583 55.803 0.011 0.000 0.855 186 Q CB -0.119 28.623 28.738 0.007 0.000 0.918 186 Q HN 0.511 nan 8.270 nan 0.000 0.444 187 T N -3.918 110.640 114.554 0.006 0.000 3.065 187 T HA 0.064 4.415 4.350 0.001 0.000 0.252 187 T C 1.528 176.236 174.700 0.013 0.000 1.099 187 T CA 0.055 62.159 62.100 0.007 0.000 1.063 187 T CB -0.116 68.751 68.868 -0.003 0.000 0.948 187 T HN 0.117 nan 8.240 nan 0.000 0.506 188 C N 1.878 121.186 119.300 0.014 0.000 2.742 188 C HA 0.737 5.198 4.460 0.001 0.000 0.283 188 C C 1.827 176.841 174.990 0.041 0.000 1.451 188 C CA -0.764 58.265 59.018 0.019 0.000 1.785 188 C CB -1.043 26.691 27.740 -0.009 0.000 2.664 188 C HN 0.834 nan 8.230 nan 0.000 0.544 189 G N 2.703 111.528 108.800 0.043 0.000 2.249 189 G HA2 -0.349 3.611 3.960 0.001 0.000 0.273 189 G HA3 -0.349 3.611 3.960 0.001 0.000 0.273 189 G C 0.352 175.274 174.900 0.037 0.000 1.036 189 G CA 0.830 45.957 45.100 0.046 0.000 0.824 189 G HN 0.769 nan 8.290 nan 0.000 0.504 190 N N -2.184 116.534 118.700 0.029 0.000 2.735 190 N HA -0.180 4.561 4.740 0.001 0.000 0.248 190 N C 0.591 176.118 175.510 0.028 0.000 1.083 190 N CA 1.230 54.296 53.050 0.026 0.000 0.703 190 N CB -1.313 37.187 38.487 0.023 0.000 1.005 190 N HN 0.858 nan 8.380 nan 0.000 0.550 191 L N -0.196 121.043 121.223 0.027 0.000 2.483 191 L HA 0.198 4.538 4.340 0.001 0.000 0.275 191 L C -1.349 175.534 176.870 0.022 0.000 1.220 191 L CA -1.295 53.558 54.840 0.022 0.000 0.833 191 L CB 0.046 42.107 42.059 0.004 0.000 1.102 191 L HN 0.112 nan 8.230 nan 0.000 0.490 192 P HA 0.002 nan 4.420 nan 0.000 0.262 192 P C -1.021 176.297 177.300 0.029 0.000 1.182 192 P CA 0.126 63.250 63.100 0.040 0.000 0.761 192 P CB 0.512 32.248 31.700 0.060 0.000 0.795 193 V N 5.313 125.256 119.914 0.047 0.000 2.495 193 V HA 0.518 4.639 4.120 0.001 0.000 0.298 193 V C 0.486 176.625 176.094 0.076 0.000 1.031 193 V CA -0.559 61.780 62.300 0.065 0.000 0.871 193 V CB 1.334 33.228 31.823 0.119 0.000 0.988 193 V HN 0.427 nan 8.190 nan 0.000 0.432 194 I N 0.918 121.533 120.570 0.074 0.000 2.957 194 I HA 0.730 4.901 4.170 0.001 0.000 0.310 194 I C -1.625 174.642 176.117 0.250 0.000 1.063 194 I CA -0.791 60.571 61.300 0.104 0.000 1.033 194 I CB 2.482 40.441 38.000 -0.069 0.000 1.230 194 I HN 0.458 nan 8.210 nan 0.000 0.447 195 F N 3.585 123.590 119.950 0.092 0.000 2.445 195 F HA 0.414 4.942 4.527 0.001 0.000 0.348 195 F C -0.683 175.210 175.800 0.155 0.000 1.125 195 F CA -1.409 56.686 58.000 0.157 0.000 0.983 195 F CB 1.017 40.101 39.000 0.140 0.000 1.198 195 F HN 0.569 nan 8.300 nan 0.000 0.436 196 D N 5.555 125.995 120.400 0.066 0.000 2.453 196 D HA 0.141 4.782 4.640 0.001 0.000 0.223 196 D C 1.219 177.314 176.300 -0.341 0.000 1.183 196 D CA -0.031 53.927 54.000 -0.070 0.000 0.933 196 D CB 0.823 41.493 40.800 -0.216 0.000 1.038 196 D HN 0.386 nan 8.370 nan 0.000 0.513 197 V N 1.907 121.490 119.914 -0.553 0.000 2.453 197 V HA -0.136 3.985 4.120 0.001 0.000 0.247 197 V C 1.988 177.920 176.094 -0.270 0.000 1.048 197 V CA 1.530 63.441 62.300 -0.647 0.000 1.049 197 V CB -1.213 30.316 31.823 -0.491 0.000 0.672 197 V HN 0.404 nan 8.190 nan 0.000 0.457 198 T N 0.813 115.241 114.554 -0.209 0.000 2.607 198 T HA -0.240 4.110 4.350 0.001 0.000 0.267 198 T C 1.731 176.274 174.700 -0.262 0.000 1.049 198 T CA 2.777 64.721 62.100 -0.260 0.000 1.162 198 T CB -0.581 68.066 68.868 -0.368 0.000 0.863 198 T HN 0.778 nan 8.240 nan 0.000 0.424 199 H N 0.190 119.268 119.070 0.013 0.000 2.548 199 H HA 0.234 4.791 4.556 0.001 0.000 0.268 199 H C 2.403 177.737 175.328 0.011 0.000 0.975 199 H CA 0.583 56.639 56.048 0.014 0.000 1.195 199 H CB 0.097 29.862 29.762 0.005 0.000 1.397 199 H HN 0.193 nan 8.280 nan 0.000 0.572 200 S N 0.223 115.964 115.700 0.067 0.000 2.453 200 S HA -0.038 4.432 4.470 0.001 0.000 0.231 200 S C 1.712 176.359 174.600 0.078 0.000 1.005 200 S CA 0.460 58.715 58.200 0.092 0.000 0.949 200 S CB 0.057 63.346 63.200 0.147 0.000 0.774 200 S HN 0.259 nan 8.310 nan 0.000 0.510 201 L N 0.154 121.401 121.223 0.040 0.000 1.913 201 L HA 0.101 4.442 4.340 0.001 0.000 0.215 201 L C 1.099 178.007 176.870 0.063 0.000 1.117 201 L CA 0.977 55.844 54.840 0.046 0.000 0.798 201 L CB -0.122 41.948 42.059 0.019 0.000 0.893 201 L HN 0.267 nan 8.230 nan 0.000 0.440 216 A N 1.476 124.337 122.820 0.068 0.000 2.015 216 A HA -0.139 4.182 4.320 0.001 0.000 0.219 216 A C 1.508 179.133 177.584 0.068 0.000 1.163 216 A CA 1.223 53.299 52.037 0.065 0.000 0.646 216 A CB -0.170 18.856 19.000 0.043 0.000 0.806 216 A HN 0.724 nan 8.150 nan 0.000 0.448 217 Q N -0.527 119.312 119.800 0.066 0.000 2.050 217 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 217 Q C 2.500 178.554 176.000 0.090 0.000 0.980 217 Q CA 1.410 57.253 55.803 0.066 0.000 0.840 217 Q CB -0.401 28.371 28.738 0.056 0.000 0.898 217 Q HN 0.680 nan 8.270 nan 0.000 0.424 218 A N 1.055 123.941 122.820 0.109 0.000 1.883 218 A HA -0.211 4.109 4.320 0.001 0.000 0.217 218 A C 2.068 179.811 177.584 0.265 0.000 1.186 218 A CA 1.436 53.568 52.037 0.158 0.000 0.624 218 A CB -0.700 18.372 19.000 0.121 0.000 0.822 218 A HN 0.348 nan 8.150 nan 0.000 0.444 219 L N -0.054 121.328 121.223 0.265 0.000 2.027 219 L HA -0.142 4.199 4.340 0.001 0.000 0.206 219 L C 1.739 178.595 176.870 -0.023 0.000 1.074 219 L CA 2.579 57.443 54.840 0.041 0.000 0.745 219 L CB -0.736 41.310 42.059 -0.023 0.000 0.898 219 L HN 0.324 nan 8.230 nan 0.000 0.433 220 D N -0.573 119.842 120.400 0.026 0.000 2.104 220 D HA -0.213 4.428 4.640 0.001 0.000 0.194 220 D C 2.164 178.499 176.300 0.059 0.000 0.994 220 D CA 1.582 55.596 54.000 0.023 0.000 0.830 220 D CB -0.282 40.538 40.800 0.033 0.000 0.959 220 D HN 0.288 nan 8.370 nan 0.000 0.452 221 L N 0.691 121.980 121.223 0.110 0.000 2.027 221 L HA -0.046 4.295 4.340 0.001 0.000 0.206 221 L C 2.144 179.201 176.870 0.312 0.000 1.074 221 L CA 1.764 56.727 54.840 0.205 0.000 0.745 221 L CB -0.918 41.267 42.059 0.209 0.000 0.898 221 L HN -0.010 nan 8.230 nan 0.000 0.433 222 A N -0.562 122.382 122.820 0.207 0.000 1.883 222 A HA -0.209 4.111 4.320 0.001 0.000 0.217 222 A C 2.271 179.893 177.584 0.064 0.000 1.186 222 A CA 2.153 54.295 52.037 0.175 0.000 0.624 222 A CB -0.957 18.097 19.000 0.091 0.000 0.822 222 A HN 0.484 nan 8.150 nan 0.000 0.444 223 L N -0.850 120.349 121.223 -0.039 0.000 2.017 223 L HA -0.204 4.137 4.340 0.001 0.000 0.208 223 L C 3.140 179.979 176.870 -0.052 0.000 1.073 223 L CA 1.118 55.904 54.840 -0.090 0.000 0.745 223 L CB -0.651 41.342 42.059 -0.109 0.000 0.894 223 L HN 0.444 nan 8.230 nan 0.000 0.432 224 A N 0.424 123.243 122.820 -0.000 0.000 1.883 224 A HA -0.177 4.143 4.320 0.001 0.000 0.217 224 A C 2.411 179.960 177.584 -0.058 0.000 1.186 224 A CA 2.010 54.042 52.037 -0.009 0.000 0.624 224 A CB -1.421 17.598 19.000 0.032 0.000 0.822 224 A HN 0.454 nan 8.150 nan 0.000 0.444 225 G N -1.011 107.766 108.800 -0.038 0.000 2.421 225 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 225 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 225 G C 1.428 176.090 174.900 -0.397 0.000 1.171 225 G CA 1.307 46.206 45.100 -0.335 0.000 0.775 225 G HN 0.348 nan 8.290 nan 0.000 0.543 226 M N 1.327 120.810 119.600 -0.195 0.000 2.374 226 M HA 0.138 4.618 4.480 0.001 0.000 0.264 226 M C 2.820 179.006 176.300 -0.190 0.000 1.067 226 M CA 0.593 55.764 55.300 -0.215 0.000 1.103 226 M CB -1.175 31.292 32.600 -0.222 0.000 1.402 226 M HN 0.309 nan 8.290 nan 0.000 0.444 227 A N 0.274 122.999 122.820 -0.159 0.000 2.121 227 A HA -0.091 4.229 4.320 0.001 0.000 0.218 227 A C 2.148 179.660 177.584 -0.119 0.000 1.154 227 A CA 1.887 53.854 52.037 -0.116 0.000 0.679 227 A CB -0.997 17.952 19.000 -0.085 0.000 0.795 227 A HN 0.598 nan 8.150 nan 0.000 0.458 228 T N -4.011 110.433 114.554 -0.182 0.000 3.129 228 T HA 0.214 4.565 4.350 0.001 0.000 0.251 228 T C 0.554 175.161 174.700 -0.156 0.000 1.117 228 T CA 0.347 62.349 62.100 -0.163 0.000 1.034 228 T CB -0.380 68.378 68.868 -0.184 0.000 0.968 228 T HN 0.499 nan 8.240 nan 0.000 0.526 229 R N 0.252 120.659 120.500 -0.155 0.000 2.534 229 R HA -0.079 4.262 4.340 0.001 0.000 0.330 229 R C -1.442 174.792 176.300 -0.109 0.000 1.000 229 R CA 0.046 56.087 56.100 -0.098 0.000 0.702 229 R CB -1.719 28.550 30.300 -0.053 0.000 2.044 229 R HN 0.559 nan 8.270 nan 0.000 0.463 230 L N 1.833 122.989 121.223 -0.112 0.000 2.341 230 L HA 0.597 4.938 4.340 0.001 0.000 0.267 230 L C 1.457 178.355 176.870 0.046 0.000 1.009 230 L CA -0.282 54.507 54.840 -0.085 0.000 0.819 230 L CB 1.727 43.665 42.059 -0.202 0.000 1.323 230 L HN 0.527 nan 8.230 nan 0.000 0.425 231 A N 1.373 124.244 122.820 0.085 0.000 2.015 231 A HA 0.392 4.712 4.320 0.001 0.000 0.219 231 A C 0.862 178.609 177.584 0.272 0.000 1.163 231 A CA 1.326 53.456 52.037 0.155 0.000 0.646 231 A CB -0.236 18.846 19.000 0.137 0.000 0.806 231 A HN 0.889 nan 8.150 nan 0.000 0.448 232 G N -2.471 106.512 108.800 0.304 0.000 2.506 232 G HA2 0.488 4.448 3.960 0.001 0.000 0.292 232 G HA3 0.488 4.448 3.960 0.001 0.000 0.292 232 G C -1.994 173.159 174.900 0.422 0.000 1.425 232 G CA -0.334 45.058 45.100 0.485 0.000 0.788 232 G HN 0.656 nan 8.290 nan 0.000 0.490 233 L N -0.040 121.517 121.223 0.556 0.000 2.386 233 L HA 0.885 5.226 4.340 0.001 0.000 0.271 233 L C -1.662 175.490 176.870 0.470 0.000 0.993 233 L CA -1.019 54.075 54.840 0.423 0.000 0.819 233 L CB 1.822 44.088 42.059 0.345 0.000 1.294 233 L HN 0.574 nan 8.230 nan 0.000 0.414 234 F N 6.873 126.908 119.950 0.142 0.000 2.449 234 F HA 0.748 5.275 4.527 0.001 0.000 0.342 234 F C -1.303 174.509 175.800 0.020 0.000 1.127 234 F CA -0.723 57.337 58.000 0.100 0.000 0.975 234 F CB 1.306 40.291 39.000 -0.024 0.000 1.146 234 F HN 0.496 nan 8.300 nan 0.000 0.444 235 L N 2.473 123.665 121.223 -0.052 0.000 2.540 235 L HA 0.662 5.002 4.340 0.001 0.000 0.256 235 L C -1.751 175.033 176.870 -0.144 0.000 1.001 235 L CA -0.912 53.892 54.840 -0.059 0.000 0.843 235 L CB 2.096 44.121 42.059 -0.056 0.000 1.436 235 L HN 0.523 nan 8.230 nan 0.000 0.410 236 E N 0.529 120.663 120.200 -0.110 0.000 2.221 236 E HA 0.769 5.120 4.350 0.001 0.000 0.268 236 E C -1.033 175.549 176.600 -0.030 0.000 0.933 236 E CA -0.850 55.517 56.400 -0.055 0.000 0.809 236 E CB 2.138 31.812 29.700 -0.043 0.000 1.190 236 E HN 0.852 nan 8.360 nan 0.000 0.406 237 S N 0.674 116.406 115.700 0.053 0.000 2.638 237 S HA 0.455 4.926 4.470 0.001 0.000 0.302 237 S C -0.733 173.881 174.600 0.023 0.000 1.096 237 S CA -1.022 57.149 58.200 -0.048 0.000 0.953 237 S CB 1.246 64.414 63.200 -0.054 0.000 1.107 237 S HN 0.638 nan 8.310 nan 0.000 0.503 238 H N -0.899 118.182 119.070 0.019 0.000 2.489 238 H HA 0.455 5.011 4.556 0.001 0.000 0.343 238 H C -2.625 172.722 175.328 0.031 0.000 1.086 238 H CA -2.176 53.893 56.048 0.036 0.000 1.198 238 H CB 1.267 31.044 29.762 0.025 0.000 1.490 238 H HN 0.347 nan 8.280 nan 0.000 0.504 239 P HA -0.167 nan 4.420 nan 0.000 0.220 239 P C 0.114 177.486 177.300 0.120 0.000 1.144 239 P CA 1.378 64.539 63.100 0.102 0.000 0.800 239 P CB 0.398 32.156 31.700 0.096 0.000 0.772 251 A N 2.705 125.562 122.820 0.060 0.000 2.565 251 A HA 0.674 4.994 4.320 0.001 0.000 0.298 251 A C -1.252 176.309 177.584 -0.039 0.000 1.062 251 A CA -0.694 51.361 52.037 0.029 0.000 0.723 251 A CB 0.951 20.030 19.000 0.131 0.000 1.282 251 A HN 0.869 nan 8.150 nan 0.000 0.400 252 L N 2.858 123.952 121.223 -0.216 0.000 2.456 252 L HA 0.480 4.821 4.340 0.001 0.000 0.272 252 L C -2.196 174.317 176.870 -0.595 0.000 1.189 252 L CA -1.062 53.567 54.840 -0.352 0.000 0.846 252 L CB 0.345 42.125 42.059 -0.465 0.000 1.111 252 L HN 0.437 nan 8.230 nan 0.000 0.475 253 P HA 0.009 nan 4.420 nan 0.000 0.271 253 P C 0.321 177.329 177.300 -0.486 0.000 1.226 253 P CA -0.214 62.494 63.100 -0.652 0.000 0.765 253 P CB 0.714 32.248 31.700 -0.275 0.000 0.835 254 L N 4.822 125.827 121.223 -0.363 0.000 2.079 254 L HA -0.205 4.136 4.340 0.001 0.000 0.210 254 L C 2.244 178.981 176.870 -0.222 0.000 1.081 254 L CA 1.928 56.605 54.840 -0.271 0.000 0.752 254 L CB -1.244 40.703 42.059 -0.187 0.000 0.896 254 L HN 0.532 nan 8.230 nan 0.000 0.433 255 H N -1.473 117.478 119.070 -0.200 0.000 2.524 255 H HA -0.043 4.514 4.556 0.001 0.000 0.282 255 H C 1.672 176.977 175.328 -0.038 0.000 1.016 255 H CA 1.098 57.062 56.048 -0.140 0.000 1.270 255 H CB -0.425 29.262 29.762 -0.125 0.000 1.394 255 H HN 0.440 nan 8.280 nan 0.000 0.568 256 L N 0.827 121.681 121.223 -0.614 0.000 2.592 256 L HA 0.017 4.358 4.340 0.001 0.000 0.227 256 L C 2.237 179.018 176.870 -0.148 0.000 1.127 256 L CA -0.234 54.395 54.840 -0.353 0.000 0.884 256 L CB -0.087 41.732 42.059 -0.401 0.000 1.065 256 L HN 0.113 nan 8.230 nan 0.000 0.457 257 L N 0.610 121.741 121.223 -0.154 0.000 2.013 257 L HA -0.266 4.075 4.340 0.001 0.000 0.212 257 L C 2.427 179.284 176.870 -0.022 0.000 1.073 257 L CA 2.061 56.819 54.840 -0.137 0.000 0.753 257 L CB -0.352 41.553 42.059 -0.257 0.000 0.890 257 L HN 0.354 nan 8.230 nan 0.000 0.432 258 E N -0.910 119.273 120.200 -0.028 0.000 2.051 258 E HA -0.300 4.051 4.350 0.001 0.000 0.192 258 E C 1.923 178.541 176.600 0.030 0.000 0.991 258 E CA 1.540 57.932 56.400 -0.014 0.000 0.799 258 E CB -0.203 29.484 29.700 -0.021 0.000 0.748 258 E HN 0.711 nan 8.360 nan 0.000 0.449 259 D N -0.833 119.590 120.400 0.038 0.000 2.117 259 D HA -0.208 4.433 4.640 0.001 0.000 0.197 259 D C 1.795 178.133 176.300 0.063 0.000 0.987 259 D CA 1.235 55.259 54.000 0.040 0.000 0.829 259 D CB -0.245 40.574 40.800 0.033 0.000 0.961 259 D HN 0.248 nan 8.370 nan 0.000 0.460 260 F N 0.691 120.610 119.950 -0.053 0.000 2.069 260 F HA -0.145 4.383 4.527 0.001 0.000 0.298 260 F C 1.939 177.728 175.800 -0.019 0.000 1.113 260 F CA 1.477 59.450 58.000 -0.045 0.000 1.214 260 F CB -0.186 38.776 39.000 -0.063 0.000 0.978 260 F HN 0.010 nan 8.300 nan 0.000 0.474 261 L N -0.319 121.037 121.223 0.222 0.000 2.141 261 L HA -0.206 4.135 4.340 0.001 0.000 0.209 261 L C 2.424 179.344 176.870 0.083 0.000 1.094 261 L CA 0.967 55.919 54.840 0.186 0.000 0.763 261 L CB -0.654 41.531 42.059 0.209 0.000 0.908 261 L HN 0.225 nan 8.230 nan 0.000 0.437 262 I N -0.115 120.477 120.570 0.036 0.000 2.163 262 I HA -0.331 3.840 4.170 0.001 0.000 0.243 262 I C 2.757 178.853 176.117 -0.034 0.000 1.085 262 I CA 1.486 62.791 61.300 0.009 0.000 1.347 262 I CB -0.216 37.785 38.000 0.001 0.000 1.044 262 I HN 0.227 nan 8.210 nan 0.000 0.408 263 R N 0.162 120.604 120.500 -0.098 0.000 2.075 263 R HA -0.105 4.235 4.340 0.001 0.000 0.232 263 R C 2.245 178.429 176.300 -0.193 0.000 1.126 263 R CA 1.091 57.100 56.100 -0.153 0.000 0.963 263 R CB -0.191 29.979 30.300 -0.218 0.000 0.858 263 R HN 0.249 nan 8.270 nan 0.000 0.435 264 I N 1.417 121.831 120.570 -0.260 0.000 2.179 264 I HA -0.258 3.913 4.170 0.001 0.000 0.242 264 I C 2.345 178.335 176.117 -0.212 0.000 1.088 264 I CA 1.492 62.597 61.300 -0.326 0.000 1.357 264 I CB -0.995 36.743 38.000 -0.437 0.000 1.051 264 I HN 0.164 nan 8.210 nan 0.000 0.409 265 K N 1.143 121.551 120.400 0.015 0.000 2.063 265 K HA -0.183 4.137 4.320 0.001 0.000 0.208 265 K C 2.219 178.855 176.600 0.060 0.000 1.048 265 K CA 1.646 58.041 56.287 0.180 0.000 0.928 265 K CB -0.044 32.586 32.500 0.215 0.000 0.713 265 K HN 0.250 nan 8.250 nan 0.000 0.442 266 A N 1.569 124.389 122.820 0.000 0.000 1.873 266 A HA -0.211 4.110 4.320 0.001 0.000 0.218 266 A C 2.169 179.735 177.584 -0.030 0.000 1.193 266 A CA 1.813 53.840 52.037 -0.016 0.000 0.629 266 A CB -0.827 18.152 19.000 -0.034 0.000 0.826 266 A HN 0.473 nan 8.150 nan 0.000 0.447 267 L N -0.557 120.625 121.223 -0.067 0.000 2.017 267 L HA -0.196 4.145 4.340 0.001 0.000 0.208 267 L C 2.238 179.070 176.870 -0.063 0.000 1.073 267 L CA 2.599 57.392 54.840 -0.078 0.000 0.745 267 L CB -0.404 41.584 42.059 -0.118 0.000 0.894 267 L HN 0.526 nan 8.230 nan 0.000 0.432 268 D N -0.463 119.896 120.400 -0.070 0.000 2.117 268 D HA -0.241 4.400 4.640 0.001 0.000 0.197 268 D C 1.719 178.044 176.300 0.041 0.000 0.987 268 D CA 1.577 55.569 54.000 -0.014 0.000 0.829 268 D CB 0.031 40.862 40.800 0.052 0.000 0.961 268 D HN 0.378 nan 8.370 nan 0.000 0.460 269 D N -0.381 120.051 120.400 0.053 0.000 2.117 269 D HA -0.130 4.510 4.640 0.001 0.000 0.197 269 D C 2.058 178.369 176.300 0.019 0.000 0.987 269 D CA 0.416 54.443 54.000 0.046 0.000 0.829 269 D CB -0.405 40.422 40.800 0.044 0.000 0.961 269 D HN 0.243 nan 8.370 nan 0.000 0.460 270 L N 0.750 121.975 121.223 0.003 0.000 1.970 270 L HA -0.161 4.180 4.340 0.001 0.000 0.212 270 L C 2.069 178.935 176.870 -0.007 0.000 1.071 270 L CA 1.461 56.298 54.840 -0.006 0.000 0.751 270 L CB -0.482 41.567 42.059 -0.016 0.000 0.889 270 L HN -0.045 nan 8.230 nan 0.000 0.432 271 I N -0.150 120.411 120.570 -0.014 0.000 2.163 271 I HA -0.259 3.912 4.170 0.001 0.000 0.243 271 I C 2.414 178.528 176.117 -0.005 0.000 1.085 271 I CA 1.374 62.663 61.300 -0.018 0.000 1.347 271 I CB -1.331 36.648 38.000 -0.035 0.000 1.044 271 I HN 0.345 nan 8.210 nan 0.000 0.408 272 K N 0.863 121.268 120.400 0.008 0.000 2.211 272 K HA -0.057 4.264 4.320 0.001 0.000 0.203 272 K C 2.027 178.636 176.600 0.014 0.000 1.050 272 K CA 1.314 57.612 56.287 0.018 0.000 0.945 272 K CB -0.396 32.127 32.500 0.039 0.000 0.732 272 K HN 0.456 nan 8.250 nan 0.000 0.451 273 S N 0.125 115.831 115.700 0.011 0.000 2.561 273 S HA -0.014 4.457 4.470 0.001 0.000 0.225 273 S C 0.629 175.231 174.600 0.003 0.000 0.977 273 S CA -0.044 58.161 58.200 0.008 0.000 0.926 273 S CB 0.014 63.218 63.200 0.007 0.000 0.769 273 S HN 0.216 nan 8.310 nan 0.000 0.533 274 Q N 2.439 122.240 119.800 0.001 0.000 2.282 274 Q HA 0.498 4.839 4.340 0.001 0.000 0.260 274 Q C -2.658 173.342 176.000 -0.001 0.000 0.964 274 Q CA -2.607 53.195 55.803 -0.002 0.000 0.880 274 Q CB 1.471 30.206 28.738 -0.005 0.000 1.286 274 Q HN 0.279 nan 8.270 nan 0.000 0.445 275 P HA 0.094 nan 4.420 nan 0.000 0.272 275 P C -0.403 176.895 177.300 -0.002 0.000 1.223 275 P CA -0.139 62.961 63.100 -0.000 0.000 0.784 275 P CB 0.799 32.499 31.700 0.000 0.000 0.923 276 I N 1.511 122.080 120.570 -0.001 0.000 2.775 276 I HA -0.078 4.093 4.170 0.001 0.000 0.290 276 I C 1.232 177.347 176.117 -0.003 0.000 1.203 276 I CA 0.251 61.549 61.300 -0.003 0.000 1.433 276 I CB -0.078 37.921 38.000 -0.001 0.000 1.354 276 I HN 0.292 nan 8.210 nan 0.000 0.579 277 L N 0.000 121.220 121.223 -0.004 0.000 2.949 277 L HA 0.000 4.341 4.340 0.001 0.000 0.249 277 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 277 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502