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 3hqp_1_I DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHKVKGYAN QTRILLVE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.019 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 Q N 0.810 120.606 119.800 -0.006 0.000 2.079 2 Q HA 0.148 4.510 4.340 0.036 0.000 0.200 2 Q C 1.738 177.752 176.000 0.024 0.000 0.974 2 Q CA 1.993 57.797 55.803 0.000 0.000 0.840 2 Q CB -0.481 28.227 28.738 -0.050 0.000 0.898 2 Q HN 0.732 nan 8.270 nan 0.000 0.430 3 L N -0.381 120.844 121.223 0.003 0.000 1.989 3 L HA -0.219 4.143 4.340 0.036 0.000 0.211 3 L C 2.164 179.042 176.870 0.013 0.000 1.071 3 L CA 1.555 56.394 54.840 -0.001 0.000 0.749 3 L CB -0.648 41.408 42.059 -0.006 0.000 0.890 3 L HN 0.413 nan 8.230 nan 0.000 0.431 4 A N -1.233 121.605 122.820 0.030 0.000 1.933 4 A HA -0.320 4.022 4.320 0.036 0.000 0.218 4 A C 2.004 179.623 177.584 0.059 0.000 1.175 4 A CA 1.928 53.988 52.037 0.038 0.000 0.628 4 A CB -0.867 18.159 19.000 0.043 0.000 0.814 4 A HN 0.655 nan 8.150 nan 0.000 0.444 5 H N 0.374 119.438 119.070 -0.010 0.000 2.423 5 H HA -0.039 4.539 4.556 0.036 0.000 0.297 5 H C 1.784 177.104 175.328 -0.013 0.000 1.075 5 H CA 1.735 57.780 56.048 -0.005 0.000 1.342 5 H CB -0.061 29.697 29.762 -0.005 0.000 1.395 5 H HN 0.408 nan 8.280 nan 0.000 0.530 6 N N 0.236 118.896 118.700 -0.067 0.000 2.244 6 N HA -0.094 4.668 4.740 0.036 0.000 0.183 6 N C 1.754 177.200 175.510 -0.107 0.000 1.016 6 N CA 0.959 53.940 53.050 -0.115 0.000 0.866 6 N CB -0.172 38.277 38.487 -0.064 0.000 0.980 6 N HN 0.422 nan 8.380 nan 0.000 0.430 7 L N 0.527 121.707 121.223 -0.071 0.000 2.376 7 L HA -0.025 4.337 4.340 0.036 0.000 0.219 7 L C 1.751 178.587 176.870 -0.058 0.000 1.133 7 L CA 1.067 55.879 54.840 -0.047 0.000 0.816 7 L CB -0.659 41.386 42.059 -0.022 0.000 0.933 7 L HN 0.255 nan 8.230 nan 0.000 0.449 8 T N -2.955 111.533 114.554 -0.109 0.000 3.144 8 T HA 0.245 4.617 4.350 0.036 0.000 0.249 8 T C 0.617 175.248 174.700 -0.115 0.000 1.089 8 T CA -0.220 61.819 62.100 -0.101 0.000 0.989 8 T CB -0.183 68.623 68.868 -0.103 0.000 0.992 8 T HN 0.037 nan 8.240 nan 0.000 0.540 9 L N 1.425 122.573 121.223 -0.124 0.000 2.421 9 L HA 0.660 5.021 4.340 0.036 0.000 0.263 9 L C 0.376 177.250 176.870 0.007 0.000 1.122 9 L CA -0.786 54.008 54.840 -0.077 0.000 0.804 9 L CB 1.439 43.444 42.059 -0.089 0.000 1.150 9 L HN 0.183 nan 8.230 nan 0.000 0.457 10 S N -0.168 115.563 115.700 0.052 0.000 2.546 10 S HA 0.389 4.881 4.470 0.036 0.000 0.274 10 S C 0.512 175.167 174.600 0.091 0.000 1.121 10 S CA -0.790 57.490 58.200 0.134 0.000 0.887 10 S CB 1.510 64.855 63.200 0.240 0.000 1.094 10 S HN 0.550 nan 8.310 nan 0.000 0.474 11 I N 0.993 121.563 120.570 -0.000 0.000 2.394 11 I HA 0.098 4.290 4.170 0.036 0.000 0.251 11 I C 1.319 177.343 176.117 -0.155 0.000 1.136 11 I CA 1.377 62.575 61.300 -0.171 0.000 1.425 11 I CB -0.490 37.286 38.000 -0.373 0.000 1.079 11 I HN 0.581 nan 8.210 nan 0.000 0.425 12 F N 1.459 121.413 119.950 0.007 0.000 2.558 12 F HA 0.067 4.616 4.527 0.036 0.000 0.298 12 F C 0.799 176.603 175.800 0.007 0.000 1.119 12 F CA -0.369 57.634 58.000 0.006 0.000 1.451 12 F CB -0.962 38.040 39.000 0.004 0.000 1.091 12 F HN -0.012 nan 8.300 nan 0.000 0.563 13 D N 3.200 123.718 120.400 0.196 0.000 2.629 13 D HA -0.032 4.630 4.640 0.036 0.000 0.228 13 D C -1.923 174.426 176.300 0.081 0.000 1.127 13 D CA -0.509 53.560 54.000 0.116 0.000 0.855 13 D CB -0.047 40.804 40.800 0.087 0.000 1.180 13 D HN 0.093 nan 8.370 nan 0.000 0.484 14 P HA 0.092 nan 4.420 nan 0.000 0.280 14 P C -0.239 177.080 177.300 0.032 0.000 1.244 14 P CA -0.607 62.520 63.100 0.046 0.000 0.784 14 P CB 0.862 32.588 31.700 0.044 0.000 0.913 15 V N 0.484 120.408 119.914 0.016 0.000 3.003 15 V HA 0.582 4.724 4.120 0.036 0.000 0.305 15 V C 0.621 176.706 176.094 -0.015 0.000 1.078 15 V CA -0.950 61.346 62.300 -0.007 0.000 1.083 15 V CB -0.225 31.585 31.823 -0.022 0.000 1.039 15 V HN 0.756 nan 8.190 nan 0.000 0.481 16 A N 2.688 125.468 122.820 -0.066 0.000 2.429 16 A HA 0.197 4.539 4.320 0.036 0.000 0.242 16 A C 1.136 178.711 177.584 -0.015 0.000 1.088 16 A CA 0.213 52.201 52.037 -0.081 0.000 0.784 16 A CB -0.447 18.367 19.000 -0.310 0.000 1.038 16 A HN 1.150 nan 8.150 nan 0.000 0.501 17 N N -0.596 118.171 118.700 0.111 0.000 2.485 17 N HA 0.155 4.917 4.740 0.036 0.000 0.199 17 N C -0.621 175.088 175.510 0.332 0.000 1.236 17 N CA 0.332 53.508 53.050 0.210 0.000 0.852 17 N CB -0.214 38.431 38.487 0.263 0.000 1.018 17 N HN 0.725 nan 8.380 nan 0.000 0.457 18 Y N -2.375 117.953 120.300 0.046 0.000 2.521 18 Y HA 0.402 4.973 4.550 0.036 0.000 0.328 18 Y C -1.467 174.444 175.900 0.019 0.000 1.151 18 Y CA -1.484 56.642 58.100 0.044 0.000 1.054 18 Y CB 0.918 39.344 38.460 -0.056 0.000 1.338 18 Y HN -0.212 nan 8.280 nan 0.000 0.453 19 R N 2.682 123.182 120.500 0.000 0.000 2.254 19 R HA 0.725 5.087 4.340 0.036 0.000 0.318 19 R C 0.375 176.700 176.300 0.042 0.000 1.031 19 R CA 0.436 56.496 56.100 -0.068 0.000 0.905 19 R CB 1.544 31.846 30.300 0.004 0.000 1.050 19 R HN 1.053 nan 8.270 nan 0.000 0.456 20 A N 4.419 127.223 122.820 -0.027 0.000 1.843 20 A HA 0.131 4.473 4.320 0.036 0.000 0.213 20 A C 0.859 178.483 177.584 0.066 0.000 1.202 20 A CA 0.972 53.066 52.037 0.095 0.000 0.607 20 A CB -0.488 18.555 19.000 0.072 0.000 0.847 20 A HN 0.782 nan 8.150 nan 0.000 0.445 21 A N 0.413 123.248 122.820 0.024 0.000 2.520 21 A HA 0.442 4.784 4.320 0.036 0.000 0.235 21 A C 0.376 177.979 177.584 0.033 0.000 1.065 21 A CA 0.011 52.060 52.037 0.020 0.000 0.764 21 A CB 0.070 19.067 19.000 -0.005 0.000 1.002 21 A HN 0.461 nan 8.150 nan 0.000 0.502 22 R N 0.562 121.083 120.500 0.034 0.000 2.778 22 R HA 0.623 4.985 4.340 0.036 0.000 0.277 22 R C -1.127 175.198 176.300 0.042 0.000 0.977 22 R CA -0.554 55.573 56.100 0.045 0.000 0.950 22 R CB 1.457 31.789 30.300 0.053 0.000 1.165 22 R HN 0.680 nan 8.270 nan 0.000 0.474 23 I N 3.233 123.833 120.570 0.051 0.000 2.389 23 I HA 0.381 4.573 4.170 0.036 0.000 0.288 23 I C -0.026 176.133 176.117 0.070 0.000 0.999 23 I CA -0.637 60.695 61.300 0.052 0.000 1.129 23 I CB 1.501 39.530 38.000 0.048 0.000 1.288 23 I HN 0.310 nan 8.210 nan 0.000 0.444 24 I N 5.534 126.152 120.570 0.081 0.000 2.353 24 I HA 0.331 4.523 4.170 0.036 0.000 0.293 24 I C -0.483 175.696 176.117 0.104 0.000 0.992 24 I CA -0.266 61.104 61.300 0.118 0.000 1.268 24 I CB 1.134 39.239 38.000 0.174 0.000 1.387 24 I HN 0.521 nan 8.210 nan 0.000 0.478 25 C N 3.603 122.965 119.300 0.103 0.000 2.379 25 C HA 0.544 5.026 4.460 0.036 0.000 0.323 25 C C 0.673 175.728 174.990 0.109 0.000 1.262 25 C CA -0.675 58.398 59.018 0.092 0.000 1.581 25 C CB 1.190 28.975 27.740 0.074 0.000 2.221 25 C HN 0.795 nan 8.230 nan 0.000 0.497 26 T N 2.854 117.476 114.554 0.113 0.000 2.806 26 T HA 0.574 4.945 4.350 0.036 0.000 0.290 26 T C -0.271 174.505 174.700 0.125 0.000 0.966 26 T CA -0.364 61.816 62.100 0.134 0.000 1.060 26 T CB 0.107 69.066 68.868 0.151 0.000 0.927 26 T HN 0.411 nan 8.240 nan 0.000 0.485 27 I N 4.012 124.672 120.570 0.150 0.000 2.365 27 I HA 0.665 4.857 4.170 0.036 0.000 0.291 27 I C 1.003 177.244 176.117 0.207 0.000 1.004 27 I CA -0.349 61.039 61.300 0.148 0.000 1.311 27 I CB 0.464 38.543 38.000 0.132 0.000 1.401 27 I HN 1.024 nan 8.210 nan 0.000 0.491 28 G N 6.324 115.228 108.800 0.173 0.000 2.815 28 G HA2 0.497 4.478 3.960 0.036 0.000 0.305 28 G HA3 0.497 4.478 3.960 0.036 0.000 0.305 28 G C -2.561 172.446 174.900 0.178 0.000 1.277 28 G CA -0.488 44.738 45.100 0.209 0.000 0.795 28 G HN 0.269 nan 8.290 nan 0.000 0.528 29 P HA -0.058 nan 4.420 nan 0.000 0.216 29 P C 1.956 179.291 177.300 0.057 0.000 1.150 29 P CA 1.824 64.990 63.100 0.111 0.000 0.843 29 P CB 0.196 31.927 31.700 0.051 0.000 0.787 30 S N -1.680 114.040 115.700 0.035 0.000 2.447 30 S HA -0.055 4.436 4.470 0.036 0.000 0.233 30 S C 1.374 175.986 174.600 0.020 0.000 1.006 30 S CA 1.706 59.913 58.200 0.012 0.000 0.957 30 S CB -0.770 62.426 63.200 -0.007 0.000 0.773 30 S HN 0.374 nan 8.310 nan 0.000 0.507 31 T N -2.024 112.553 114.554 0.038 0.000 3.144 31 T HA 0.288 4.660 4.350 0.036 0.000 0.290 31 T C 1.056 175.772 174.700 0.027 0.000 0.966 31 T CA -0.387 61.733 62.100 0.034 0.000 0.907 31 T CB 0.188 69.083 68.868 0.045 0.000 1.152 31 T HN 0.179 nan 8.240 nan 0.000 0.532 32 Q N 2.274 122.086 119.800 0.019 0.000 2.187 32 Q HA 0.062 4.423 4.340 0.036 0.000 0.199 32 Q C 1.105 177.081 176.000 -0.040 0.000 0.957 32 Q CA 0.552 56.339 55.803 -0.027 0.000 0.857 32 Q CB 0.083 28.766 28.738 -0.091 0.000 0.929 32 Q HN 0.671 nan 8.270 nan 0.000 0.453 33 S N -0.433 115.254 115.700 -0.022 0.000 2.569 33 S HA -0.023 4.469 4.470 0.036 0.000 0.274 33 S C 1.297 175.888 174.600 -0.014 0.000 1.353 33 S CA 0.005 58.193 58.200 -0.021 0.000 1.023 33 S CB 1.267 64.461 63.200 -0.010 0.000 0.876 33 S HN 0.283 nan 8.310 nan 0.000 0.540 34 V N -0.170 119.735 119.914 -0.014 0.000 2.515 34 V HA -0.049 4.093 4.120 0.036 0.000 0.250 34 V C 2.232 178.325 176.094 -0.001 0.000 1.058 34 V CA 2.228 64.523 62.300 -0.008 0.000 1.064 34 V CB -1.211 30.606 31.823 -0.010 0.000 0.675 34 V HN 0.941 nan 8.190 nan 0.000 0.461 35 E N 1.152 121.352 120.200 -0.000 0.000 2.072 35 E HA -0.015 4.357 4.350 0.036 0.000 0.191 35 E C 2.201 178.806 176.600 0.009 0.000 0.985 35 E CA 1.811 58.213 56.400 0.004 0.000 0.801 35 E CB -0.684 29.019 29.700 0.004 0.000 0.750 35 E HN 0.731 nan 8.360 nan 0.000 0.452 36 A N 0.255 123.080 122.820 0.008 0.000 1.902 36 A HA -0.140 4.202 4.320 0.036 0.000 0.217 36 A C 2.260 179.855 177.584 0.018 0.000 1.181 36 A CA 1.362 53.407 52.037 0.013 0.000 0.623 36 A CB -0.743 18.265 19.000 0.012 0.000 0.818 36 A HN 0.308 nan 8.150 nan 0.000 0.443 37 L N -0.370 120.861 121.223 0.014 0.000 2.046 37 L HA -0.223 4.139 4.340 0.036 0.000 0.208 37 L C 2.564 179.446 176.870 0.019 0.000 1.077 37 L CA 1.635 56.485 54.840 0.018 0.000 0.747 37 L CB -0.465 41.601 42.059 0.012 0.000 0.896 37 L HN 0.333 nan 8.230 nan 0.000 0.432 38 K N 0.089 120.498 120.400 0.015 0.000 2.074 38 K HA -0.170 4.172 4.320 0.036 0.000 0.209 38 K C 2.131 178.744 176.600 0.021 0.000 1.048 38 K CA 1.567 57.864 56.287 0.016 0.000 0.926 38 K CB -0.696 31.812 32.500 0.013 0.000 0.713 38 K HN 0.459 nan 8.250 nan 0.000 0.444 39 G N 1.673 110.487 108.800 0.023 0.000 2.418 39 G HA2 -0.229 3.753 3.960 0.036 0.000 0.217 39 G HA3 -0.229 3.753 3.960 0.036 0.000 0.217 39 G C 1.484 176.404 174.900 0.033 0.000 1.158 39 G CA 0.403 45.520 45.100 0.028 0.000 0.771 39 G HN 0.051 nan 8.290 nan 0.000 0.545 40 L N 0.625 121.869 121.223 0.034 0.000 2.017 40 L HA 0.066 4.428 4.340 0.036 0.000 0.208 40 L C 2.855 179.748 176.870 0.039 0.000 1.073 40 L CA 1.070 55.933 54.840 0.039 0.000 0.745 40 L CB -0.694 41.389 42.059 0.040 0.000 0.894 40 L HN 0.228 nan 8.230 nan 0.000 0.432 41 I N -1.109 119.481 120.570 0.034 0.000 2.127 41 I HA -0.362 3.830 4.170 0.036 0.000 0.241 41 I C 2.458 178.597 176.117 0.036 0.000 1.075 41 I CA 1.303 62.624 61.300 0.035 0.000 1.334 41 I CB -0.293 37.725 38.000 0.030 0.000 1.040 41 I HN 0.372 nan 8.210 nan 0.000 0.405 42 Q N -0.125 119.695 119.800 0.032 0.000 2.224 42 Q HA -0.134 4.227 4.340 0.036 0.000 0.203 42 Q C 2.318 178.336 176.000 0.030 0.000 0.970 42 Q CA 1.434 57.255 55.803 0.030 0.000 0.865 42 Q CB -0.107 28.646 28.738 0.025 0.000 0.922 42 Q HN 0.419 nan 8.270 nan 0.000 0.445 43 S N -0.761 114.959 115.700 0.033 0.000 2.453 43 S HA 0.015 4.507 4.470 0.036 0.000 0.231 43 S C 1.187 175.807 174.600 0.034 0.000 1.005 43 S CA 0.954 59.173 58.200 0.032 0.000 0.949 43 S CB 0.290 63.514 63.200 0.040 0.000 0.774 43 S HN 0.658 nan 8.310 nan 0.000 0.510 44 G N 1.134 109.958 108.800 0.040 0.000 2.157 44 G HA2 -0.152 3.830 3.960 0.036 0.000 0.114 44 G HA3 -0.152 3.830 3.960 0.036 0.000 0.114 44 G C -0.118 174.812 174.900 0.049 0.000 1.041 44 G CA -0.235 44.891 45.100 0.045 0.000 0.714 44 G HN 0.387 nan 8.290 nan 0.000 0.492 45 M N 1.014 120.643 119.600 0.049 0.000 2.217 45 M HA 0.578 5.080 4.480 0.036 0.000 0.354 45 M C 0.946 177.278 176.300 0.053 0.000 1.225 45 M CA 0.551 55.883 55.300 0.053 0.000 1.137 45 M CB 1.011 33.642 32.600 0.052 0.000 1.576 45 M HN 0.012 nan 8.290 nan 0.000 0.461 46 S N 3.029 118.764 115.700 0.058 0.000 2.575 46 S HA 0.235 4.727 4.470 0.036 0.000 0.230 46 S C -0.147 174.485 174.600 0.054 0.000 1.062 46 S CA -0.348 57.886 58.200 0.056 0.000 0.913 46 S CB 0.664 63.901 63.200 0.062 0.000 0.837 46 S HN 0.631 nan 8.310 nan 0.000 0.487 47 V N 2.035 121.990 119.914 0.067 0.000 2.531 47 V HA 0.768 4.910 4.120 0.036 0.000 0.301 47 V C -0.512 175.622 176.094 0.067 0.000 1.034 47 V CA -1.155 61.187 62.300 0.070 0.000 0.865 47 V CB 1.295 33.194 31.823 0.126 0.000 0.995 47 V HN 0.316 nan 8.190 nan 0.000 0.424 48 A N 4.940 127.781 122.820 0.035 0.000 2.276 48 A HA 0.716 5.057 4.320 0.036 0.000 0.300 48 A C 0.078 177.672 177.584 0.015 0.000 1.235 48 A CA -0.475 51.586 52.037 0.040 0.000 0.867 48 A CB 0.342 19.360 19.000 0.031 0.000 1.137 48 A HN 0.879 nan 8.150 nan 0.000 0.527 49 R N 3.415 123.952 120.500 0.062 0.000 2.294 49 R HA 0.590 4.952 4.340 0.036 0.000 0.319 49 R C -1.038 175.324 176.300 0.105 0.000 0.984 49 R CA -0.364 55.761 56.100 0.042 0.000 0.861 49 R CB 0.642 31.046 30.300 0.174 0.000 1.104 49 R HN 0.757 nan 8.270 nan 0.000 0.451 50 M N 3.946 123.595 119.600 0.083 0.000 2.061 50 M HA 0.205 4.707 4.480 0.036 0.000 0.346 50 M C -0.333 176.085 176.300 0.198 0.000 1.112 50 M CA -0.771 54.635 55.300 0.176 0.000 1.021 50 M CB 1.413 34.120 32.600 0.179 0.000 1.530 50 M HN 0.437 nan 8.290 nan 0.000 0.437 51 N N 2.304 121.170 118.700 0.276 0.000 2.401 51 N HA 0.150 4.912 4.740 0.036 0.000 0.255 51 N C -0.415 175.280 175.510 0.308 0.000 1.110 51 N CA 0.009 53.238 53.050 0.299 0.000 0.949 51 N CB 0.355 39.045 38.487 0.338 0.000 1.110 51 N HN 0.465 nan 8.380 nan 0.000 0.490 52 F N 1.164 121.104 119.950 -0.017 0.000 2.797 52 F HA 0.123 4.679 4.527 0.048 0.000 0.302 52 F C 2.028 177.858 175.800 0.050 0.000 1.130 52 F CA 0.108 58.123 58.000 0.025 0.000 1.387 52 F CB -0.012 38.969 39.000 -0.033 0.000 1.107 52 F HN 0.457 nan 8.300 nan 0.000 0.577 53 S N -1.691 114.053 115.700 0.074 0.000 2.481 53 S HA -0.046 4.445 4.470 0.036 0.000 0.231 53 S C 0.134 174.487 174.600 -0.412 0.000 0.996 53 S CA 0.621 58.709 58.200 -0.188 0.000 0.942 53 S CB -0.443 62.553 63.200 -0.340 0.000 0.768 53 S HN 0.403 nan 8.310 nan 0.000 0.520 54 H N -0.674 118.469 119.070 0.121 0.000 2.747 54 H HA 0.591 5.172 4.556 0.041 0.000 0.371 54 H C 0.451 175.738 175.328 -0.069 0.000 1.161 54 H CA -0.172 55.885 56.048 0.015 0.000 1.167 54 H CB 1.256 31.014 29.762 -0.008 0.000 1.732 54 H HN 0.214 nan 8.280 nan 0.000 0.544 55 G N 0.789 109.504 108.800 -0.141 0.000 2.785 55 G HA2 -0.146 3.836 3.960 0.036 0.000 0.685 55 G HA3 -0.146 3.836 3.960 0.036 0.000 0.685 55 G C 0.059 174.809 174.900 -0.250 0.000 1.480 55 G CA -0.269 44.584 45.100 -0.411 0.000 0.915 55 G HN 0.922 nan 8.290 nan 0.000 0.576 56 S N -0.229 115.347 115.700 -0.206 0.000 2.655 56 S HA 0.459 4.950 4.470 0.036 0.000 0.265 56 S C 1.233 175.780 174.600 -0.089 0.000 1.240 56 S CA 0.388 58.523 58.200 -0.109 0.000 0.986 56 S CB 1.031 64.186 63.200 -0.076 0.000 0.985 56 S HN 0.750 nan 8.310 nan 0.000 0.562 57 H N -0.015 118.887 119.070 -0.280 0.000 2.387 57 H HA -0.124 4.451 4.556 0.032 0.000 0.299 57 H C 2.150 177.319 175.328 -0.266 0.000 1.099 57 H CA 1.780 57.532 56.048 -0.493 0.000 1.315 57 H CB 0.085 29.460 29.762 -0.646 0.000 1.380 57 H HN 0.837 nan 8.280 nan 0.000 0.513 58 E N 0.510 120.711 120.200 0.001 0.000 2.106 58 E HA -0.205 4.167 4.350 0.036 0.000 0.192 58 E C 1.916 178.529 176.600 0.021 0.000 0.984 58 E CA 0.702 57.122 56.400 0.033 0.000 0.806 58 E CB -0.068 29.647 29.700 0.024 0.000 0.750 58 E HN 0.475 nan 8.360 nan 0.000 0.458 59 Y N 0.599 120.803 120.300 -0.160 0.000 2.200 59 Y HA -0.220 4.351 4.550 0.034 0.000 0.290 59 Y C 2.157 177.929 175.900 -0.213 0.000 1.137 59 Y CA 2.022 59.982 58.100 -0.233 0.000 1.163 59 Y CB -0.097 38.127 38.460 -0.393 0.000 0.988 59 Y HN 0.186 nan 8.280 nan 0.000 0.518 60 H N -0.894 118.194 119.070 0.029 0.000 2.495 60 H HA -0.083 4.497 4.556 0.040 0.000 0.287 60 H C 1.963 177.377 175.328 0.143 0.000 1.033 60 H CA 1.315 57.387 56.048 0.041 0.000 1.307 60 H CB -0.096 29.635 29.762 -0.051 0.000 1.401 60 H HN 0.381 nan 8.280 nan 0.000 0.555 61 Q N 0.747 120.711 119.800 0.273 0.000 2.124 61 Q HA -0.089 4.273 4.340 0.036 0.000 0.202 61 Q C 1.988 178.034 176.000 0.076 0.000 0.977 61 Q CA 1.784 57.740 55.803 0.254 0.000 0.850 61 Q CB -0.151 28.740 28.738 0.255 0.000 0.901 61 Q HN 0.309 nan 8.270 nan 0.000 0.429 62 T N -0.479 114.053 114.554 -0.038 0.000 2.737 62 T HA -0.118 4.254 4.350 0.036 0.000 0.265 62 T C 1.707 176.343 174.700 -0.106 0.000 1.038 62 T CA 1.717 63.750 62.100 -0.111 0.000 1.144 62 T CB -0.653 68.073 68.868 -0.236 0.000 0.866 62 T HN 0.379 nan 8.240 nan 0.000 0.434 63 T N 2.465 116.940 114.554 -0.132 0.000 2.635 63 T HA -0.082 4.289 4.350 0.036 0.000 0.267 63 T C 1.979 176.685 174.700 0.011 0.000 1.040 63 T CA 1.254 63.326 62.100 -0.048 0.000 1.156 63 T CB -0.578 68.317 68.868 0.044 0.000 0.863 63 T HN 0.294 nan 8.240 nan 0.000 0.430 64 I N 1.540 122.142 120.570 0.052 0.000 2.118 64 I HA -0.257 3.935 4.170 0.036 0.000 0.241 64 I C 2.465 178.583 176.117 0.003 0.000 1.070 64 I CA 1.252 62.573 61.300 0.034 0.000 1.327 64 I CB -0.421 37.606 38.000 0.045 0.000 1.034 64 I HN 0.205 nan 8.210 nan 0.000 0.405 65 N N 0.882 119.583 118.700 0.002 0.000 2.166 65 N HA -0.152 4.610 4.740 0.036 0.000 0.186 65 N C 1.568 177.068 175.510 -0.016 0.000 1.019 65 N CA 1.257 54.301 53.050 -0.009 0.000 0.856 65 N CB -0.629 37.854 38.487 -0.006 0.000 0.993 65 N HN 0.362 nan 8.380 nan 0.000 0.426 66 N N 0.447 119.135 118.700 -0.021 0.000 2.171 66 N HA -0.035 4.727 4.740 0.036 0.000 0.184 66 N C 1.896 177.398 175.510 -0.014 0.000 1.021 66 N CA 0.389 53.426 53.050 -0.023 0.000 0.854 66 N CB -0.562 37.903 38.487 -0.037 0.000 0.994 66 N HN -0.019 nan 8.380 nan 0.000 0.426 67 V N 1.536 121.444 119.914 -0.009 0.000 2.287 67 V HA -0.237 3.904 4.120 0.036 0.000 0.248 67 V C 2.244 178.331 176.094 -0.011 0.000 1.053 67 V CA 1.666 63.964 62.300 -0.004 0.000 1.027 67 V CB -0.375 31.449 31.823 0.001 0.000 0.646 67 V HN 0.294 nan 8.190 nan 0.000 0.447 68 R N -0.563 119.927 120.500 -0.017 0.000 2.115 68 R HA -0.194 4.168 4.340 0.036 0.000 0.230 68 R C 2.394 178.681 176.300 -0.021 0.000 1.111 68 R CA 1.588 57.673 56.100 -0.025 0.000 0.976 68 R CB -0.279 30.002 30.300 -0.032 0.000 0.870 68 R HN 0.643 nan 8.270 nan 0.000 0.445 69 Q N 0.536 120.326 119.800 -0.017 0.000 2.049 69 Q HA -0.111 4.250 4.340 0.036 0.000 0.198 69 Q C 2.088 178.082 176.000 -0.010 0.000 0.971 69 Q CA 1.441 57.236 55.803 -0.014 0.000 0.833 69 Q CB -0.079 28.652 28.738 -0.013 0.000 0.896 69 Q HN 0.324 nan 8.270 nan 0.000 0.434 70 A N 1.132 123.947 122.820 -0.007 0.000 1.873 70 A HA -0.213 4.128 4.320 0.036 0.000 0.218 70 A C 2.340 179.924 177.584 -0.000 0.000 1.193 70 A CA 2.118 54.154 52.037 -0.002 0.000 0.629 70 A CB -1.285 17.715 19.000 0.002 0.000 0.826 70 A HN 0.593 nan 8.150 nan 0.000 0.447 71 A N -0.428 122.390 122.820 -0.003 0.000 1.902 71 A HA 0.151 4.492 4.320 0.036 0.000 0.217 71 A C 2.515 180.095 177.584 -0.007 0.000 1.181 71 A CA 2.238 54.273 52.037 -0.003 0.000 0.623 71 A CB -1.030 17.964 19.000 -0.011 0.000 0.818 71 A HN 1.136 nan 8.150 nan 0.000 0.443 72 A N -0.213 122.599 122.820 -0.013 0.000 1.902 72 A HA -0.168 4.174 4.320 0.036 0.000 0.217 72 A C 1.917 179.498 177.584 -0.007 0.000 1.181 72 A CA 1.645 53.673 52.037 -0.015 0.000 0.623 72 A CB -0.511 18.477 19.000 -0.020 0.000 0.818 72 A HN 0.636 nan 8.150 nan 0.000 0.443 73 E N -0.384 119.814 120.200 -0.004 0.000 2.150 73 E HA -0.058 4.314 4.350 0.036 0.000 0.193 73 E C 1.632 178.235 176.600 0.005 0.000 0.985 73 E CA 0.859 57.259 56.400 0.000 0.000 0.814 73 E CB -0.182 29.518 29.700 0.000 0.000 0.752 73 E HN 0.609 nan 8.360 nan 0.000 0.466 74 L N -0.497 120.731 121.223 0.008 0.000 2.509 74 L HA 0.133 4.495 4.340 0.036 0.000 0.222 74 L C 1.165 178.046 176.870 0.019 0.000 1.123 74 L CA 0.296 55.145 54.840 0.014 0.000 0.856 74 L CB 0.075 42.145 42.059 0.018 0.000 0.985 74 L HN 0.240 nan 8.230 nan 0.000 0.456 75 G N 1.166 109.975 108.800 0.014 0.000 2.225 75 G HA2 -0.206 3.776 3.960 0.036 0.000 0.264 75 G HA3 -0.206 3.776 3.960 0.036 0.000 0.264 75 G C -0.009 174.907 174.900 0.027 0.000 1.060 75 G CA 0.275 45.387 45.100 0.019 0.000 0.833 75 G HN 0.273 nan 8.290 nan 0.000 0.498 76 V N -3.972 115.952 119.914 0.017 0.000 3.141 76 V HA 0.856 4.997 4.120 0.036 0.000 0.312 76 V C -0.346 175.746 176.094 -0.002 0.000 1.157 76 V CA -1.859 60.454 62.300 0.022 0.000 1.041 76 V CB 2.221 34.065 31.823 0.034 0.000 1.071 76 V HN 0.141 nan 8.190 nan 0.000 0.441 77 N N 2.255 120.953 118.700 -0.003 0.000 2.511 77 N HA 0.534 5.296 4.740 0.036 0.000 0.249 77 N C -1.211 174.294 175.510 -0.008 0.000 0.971 77 N CA -0.270 52.765 53.050 -0.024 0.000 0.938 77 N CB 1.633 40.095 38.487 -0.042 0.000 1.131 77 N HN 0.573 nan 8.380 nan 0.000 0.505 78 I N 1.356 121.919 120.570 -0.012 0.000 2.412 78 I HA 0.371 4.563 4.170 0.036 0.000 0.296 78 I C 0.787 176.896 176.117 -0.012 0.000 0.987 78 I CA -1.083 60.217 61.300 -0.000 0.000 1.180 78 I CB 1.158 39.161 38.000 0.005 0.000 1.340 78 I HN 0.327 nan 8.210 nan 0.000 0.455 79 A N 7.397 130.215 122.820 -0.004 0.000 2.371 79 A HA 0.675 5.016 4.320 0.036 0.000 0.257 79 A C -0.185 177.376 177.584 -0.038 0.000 1.089 79 A CA -0.247 51.778 52.037 -0.020 0.000 0.794 79 A CB 0.349 19.348 19.000 -0.001 0.000 1.029 79 A HN 0.644 nan 8.150 nan 0.000 0.488 80 I N 1.330 121.857 120.570 -0.072 0.000 2.389 80 I HA 0.506 4.698 4.170 0.036 0.000 0.288 80 I C 0.313 176.317 176.117 -0.189 0.000 0.999 80 I CA -0.168 61.074 61.300 -0.098 0.000 1.129 80 I CB 1.872 39.828 38.000 -0.072 0.000 1.288 80 I HN 0.683 nan 8.210 nan 0.000 0.444 81 A N 7.287 129.932 122.820 -0.292 0.000 2.303 81 A HA 0.689 5.031 4.320 0.036 0.000 0.320 81 A C -0.993 176.302 177.584 -0.482 0.000 1.192 81 A CA -0.498 51.179 52.037 -0.598 0.000 0.821 81 A CB 1.155 19.399 19.000 -1.259 0.000 1.188 81 A HN 0.756 nan 8.150 nan 0.000 0.492 82 L N 2.848 123.797 121.223 -0.457 0.000 2.255 82 L HA 0.343 4.705 4.340 0.036 0.000 0.289 82 L C -0.657 176.014 176.870 -0.331 0.000 1.046 82 L CA -0.474 54.120 54.840 -0.410 0.000 0.816 82 L CB 0.749 42.491 42.059 -0.528 0.000 1.197 82 L HN 0.696 nan 8.230 nan 0.000 0.427 83 D N 3.970 124.280 120.400 -0.150 0.000 2.313 83 D HA 0.139 4.801 4.640 0.036 0.000 0.239 83 D C -0.180 176.147 176.300 0.045 0.000 1.142 83 D CA -0.169 53.856 54.000 0.042 0.000 0.847 83 D CB 1.298 42.209 40.800 0.185 0.000 1.082 83 D HN 0.596 nan 8.370 nan 0.000 0.480 84 T N 1.035 115.609 114.554 0.033 0.000 2.868 84 T HA 0.192 4.563 4.350 0.036 0.000 0.292 84 T C 1.442 176.220 174.700 0.130 0.000 1.028 84 T CA -0.494 61.633 62.100 0.046 0.000 1.059 84 T CB 1.830 70.718 68.868 0.033 0.000 0.991 84 T HN 0.291 nan 8.240 nan 0.000 0.531 85 K N 1.409 121.900 120.400 0.150 0.000 2.009 85 K HA 0.129 4.471 4.320 0.036 0.000 0.210 85 K C 1.458 178.170 176.600 0.186 0.000 1.049 85 K CA 1.219 57.598 56.287 0.154 0.000 0.929 85 K CB -1.059 31.523 32.500 0.136 0.000 0.714 85 K HN 1.059 nan 8.250 nan 0.000 0.440 86 G N 0.621 109.518 108.800 0.161 0.000 2.750 86 G HA2 -0.206 3.776 3.960 0.036 0.000 0.228 86 G HA3 -0.206 3.776 3.960 0.036 0.000 0.228 86 G C -2.654 172.321 174.900 0.126 0.000 1.367 86 G CA -0.579 44.631 45.100 0.183 0.000 0.871 86 G HN 0.081 nan 8.290 nan 0.000 0.560 87 P HA 0.291 nan 4.420 nan 0.000 0.244 87 P C -0.146 176.983 177.300 -0.285 0.000 1.769 87 P CA 0.535 63.604 63.100 -0.051 0.000 1.102 87 P CB -0.159 31.516 31.700 -0.040 0.000 1.937 88 E N 1.647 121.740 120.200 -0.178 0.000 2.320 88 E HA 0.637 5.008 4.350 0.036 0.000 0.264 88 E C -1.018 175.512 176.600 -0.116 0.000 0.923 88 E CA -1.165 55.076 56.400 -0.266 0.000 0.796 88 E CB 1.566 31.263 29.700 -0.005 0.000 1.262 88 E HN 0.034 nan 8.360 nan 0.000 0.428 89 I N 1.304 121.805 120.570 -0.115 0.000 2.406 89 I HA 0.467 4.659 4.170 0.036 0.000 0.290 89 I C -0.043 176.095 176.117 0.036 0.000 0.999 89 I CA -0.998 60.285 61.300 -0.028 0.000 1.124 89 I CB 1.386 39.339 38.000 -0.078 0.000 1.289 89 I HN 0.335 nan 8.210 nan 0.000 0.441 90 R N 2.733 123.270 120.500 0.062 0.000 2.854 90 R HA 0.570 4.932 4.340 0.036 0.000 0.271 90 R C -0.250 176.112 176.300 0.104 0.000 0.996 90 R CA -0.702 55.460 56.100 0.103 0.000 0.961 90 R CB 2.281 32.647 30.300 0.110 0.000 1.182 90 R HN 0.762 nan 8.270 nan 0.000 0.479 91 T N -1.829 112.826 114.554 0.167 0.000 2.788 91 T HA 0.460 4.831 4.350 0.036 0.000 0.280 91 T C 0.892 175.708 174.700 0.193 0.000 0.984 91 T CA -0.392 61.830 62.100 0.203 0.000 0.972 91 T CB 1.141 70.193 68.868 0.306 0.000 1.039 91 T HN 0.545 nan 8.240 nan 0.000 0.530 92 G N -0.419 108.511 108.800 0.217 0.000 2.508 92 G HA2 0.446 4.427 3.960 0.036 0.000 0.278 92 G HA3 0.446 4.427 3.960 0.036 0.000 0.278 92 G C -0.413 174.392 174.900 -0.158 0.000 1.389 92 G CA -0.838 44.361 45.100 0.164 0.000 1.050 92 G HN 0.856 nan 8.290 nan 0.000 0.522 93 Q N -1.274 118.432 119.800 -0.155 0.000 2.317 93 Q HA 0.462 4.823 4.340 0.036 0.000 0.229 93 Q C -1.272 174.499 176.000 -0.381 0.000 0.984 93 Q CA 0.029 55.733 55.803 -0.164 0.000 0.911 93 Q CB 1.374 30.089 28.738 -0.039 0.000 1.217 93 Q HN 0.364 nan 8.270 nan 0.000 0.501 94 F N -0.419 119.556 119.950 0.042 0.000 2.522 94 F HA 0.319 4.867 4.527 0.036 0.000 0.324 94 F C -0.234 175.581 175.800 0.024 0.000 1.077 94 F CA -1.146 56.873 58.000 0.031 0.000 0.944 94 F CB 1.229 40.215 39.000 -0.022 0.000 1.175 94 F HN 0.152 nan 8.300 nan 0.000 0.468 95 V N 2.443 122.487 119.914 0.217 0.000 2.485 95 V HA 0.334 4.476 4.120 0.036 0.000 0.287 95 V C 0.869 177.027 176.094 0.107 0.000 1.022 95 V CA 0.912 63.288 62.300 0.127 0.000 1.067 95 V CB 0.133 32.022 31.823 0.110 0.000 0.967 95 V HN 1.083 nan 8.190 nan 0.000 0.479 96 G N 3.807 112.649 108.800 0.070 0.000 2.159 96 G HA2 -0.004 3.978 3.960 0.036 0.000 0.256 96 G HA3 -0.004 3.978 3.960 0.036 0.000 0.256 96 G C 1.114 176.038 174.900 0.040 0.000 0.977 96 G CA 0.464 45.590 45.100 0.043 0.000 0.652 96 G HN 2.164 nan 8.290 nan 0.000 0.531 97 G N -0.659 108.186 108.800 0.075 0.000 2.253 97 G HA2 0.068 4.050 3.960 0.036 0.000 0.251 97 G HA3 0.068 4.050 3.960 0.036 0.000 0.251 97 G C 0.112 175.053 174.900 0.067 0.000 0.998 97 G CA 1.263 46.404 45.100 0.070 0.000 0.621 97 G HN 2.236 nan 8.290 nan 0.000 0.524 98 D N -0.671 119.733 120.400 0.008 0.000 2.615 98 D HA 0.764 5.425 4.640 0.036 0.000 0.267 98 D C -0.486 175.627 176.300 -0.312 0.000 1.236 98 D CA -0.006 53.881 54.000 -0.188 0.000 0.839 98 D CB 1.141 41.829 40.800 -0.186 0.000 1.380 98 D HN 1.310 nan 8.370 nan 0.000 0.433 99 A N 0.285 122.733 122.820 -0.620 0.000 2.381 99 A HA 0.567 4.909 4.320 0.036 0.000 0.299 99 A C -1.026 176.319 177.584 -0.399 0.000 1.049 99 A CA -0.768 50.959 52.037 -0.516 0.000 0.715 99 A CB 1.647 20.168 19.000 -0.799 0.000 1.222 99 A HN 0.377 nan 8.150 nan 0.000 0.428 100 V N 4.743 124.520 119.914 -0.230 0.000 2.353 100 V HA 0.259 4.401 4.120 0.036 0.000 0.264 100 V C -0.127 175.887 176.094 -0.134 0.000 1.049 100 V CA -0.139 62.054 62.300 -0.178 0.000 0.896 100 V CB 0.530 32.284 31.823 -0.116 0.000 1.025 100 V HN 0.823 nan 8.190 nan 0.000 0.475 101 M N 4.498 124.013 119.600 -0.141 0.000 2.209 101 M HA 0.533 5.035 4.480 0.036 0.000 0.355 101 M C -0.092 176.183 176.300 -0.042 0.000 1.171 101 M CA -0.147 55.108 55.300 -0.075 0.000 1.069 101 M CB 0.924 33.485 32.600 -0.065 0.000 1.622 101 M HN 0.550 nan 8.290 nan 0.000 0.459 102 E N 1.540 121.725 120.200 -0.025 0.000 2.199 102 E HA 0.351 4.723 4.350 0.036 0.000 0.269 102 E C -0.461 176.130 176.600 -0.016 0.000 0.899 102 E CA -0.881 55.507 56.400 -0.020 0.000 0.772 102 E CB 2.490 32.178 29.700 -0.019 0.000 1.155 102 E HN 0.413 nan 8.360 nan 0.000 0.408 103 R N 1.368 121.858 120.500 -0.016 0.000 2.473 103 R HA 0.007 4.368 4.340 0.036 0.000 0.315 103 R C 0.548 176.837 176.300 -0.018 0.000 0.972 103 R CA 1.568 57.656 56.100 -0.019 0.000 1.047 103 R CB -0.291 29.997 30.300 -0.021 0.000 0.932 103 R HN 0.935 nan 8.270 nan 0.000 0.411 104 G N 2.254 111.042 108.800 -0.020 0.000 2.253 104 G HA2 -0.250 3.732 3.960 0.036 0.000 0.209 104 G HA3 -0.250 3.732 3.960 0.036 0.000 0.209 104 G C 0.045 174.931 174.900 -0.023 0.000 0.997 104 G CA -0.046 45.042 45.100 -0.020 0.000 0.640 104 G HN 0.899 nan 8.290 nan 0.000 0.496 105 A N 0.263 123.069 122.820 -0.023 0.000 2.425 105 A HA 0.661 5.002 4.320 0.036 0.000 0.242 105 A C 0.658 178.210 177.584 -0.053 0.000 1.077 105 A CA 1.345 53.367 52.037 -0.026 0.000 0.781 105 A CB 0.591 19.584 19.000 -0.013 0.000 1.020 105 A HN 1.396 nan 8.150 nan 0.000 0.494 106 T N 1.143 115.650 114.554 -0.079 0.000 2.770 106 T HA 0.478 4.850 4.350 0.036 0.000 0.297 106 T C -0.189 174.350 174.700 -0.268 0.000 0.997 106 T CA -0.231 61.762 62.100 -0.178 0.000 0.949 106 T CB -1.000 67.757 68.868 -0.185 0.000 0.941 106 T HN 1.231 nan 8.240 nan 0.000 0.457 107 C N 4.415 123.541 119.300 -0.290 0.000 2.486 107 C HA 0.841 5.322 4.460 0.036 0.000 0.348 107 C C -1.096 173.600 174.990 -0.489 0.000 1.203 107 C CA -1.233 57.641 59.018 -0.241 0.000 1.911 107 C CB 0.081 27.852 27.740 0.051 0.000 2.340 107 C HN 0.819 nan 8.230 nan 0.000 0.511 108 Y N 1.435 121.685 120.300 -0.084 0.000 2.345 108 Y HA 0.517 5.088 4.550 0.036 0.000 0.331 108 Y C 0.489 176.171 175.900 -0.362 0.000 0.959 108 Y CA -0.783 57.207 58.100 -0.184 0.000 1.204 108 Y CB 1.382 39.744 38.460 -0.163 0.000 1.135 108 Y HN 0.786 nan 8.280 nan 0.000 0.477 109 V N 0.541 120.272 119.914 -0.305 0.000 2.498 109 V HA 0.734 4.876 4.120 0.036 0.000 0.279 109 V C -0.078 175.850 176.094 -0.277 0.000 1.048 109 V CA -0.200 61.797 62.300 -0.504 0.000 0.967 109 V CB 1.380 32.912 31.823 -0.486 0.000 0.988 109 V HN 0.763 nan 8.190 nan 0.000 0.473 110 T N 2.467 116.859 114.554 -0.269 0.000 2.893 110 T HA 0.487 4.859 4.350 0.036 0.000 0.291 110 T C 0.816 175.498 174.700 -0.031 0.000 1.028 110 T CA 0.275 62.294 62.100 -0.134 0.000 0.995 110 T CB 1.865 70.602 68.868 -0.219 0.000 1.051 110 T HN 0.925 nan 8.240 nan 0.000 0.470 111 T N 1.787 116.356 114.554 0.025 0.000 3.081 111 T HA 0.123 4.495 4.350 0.036 0.000 0.255 111 T C 0.494 175.367 174.700 0.289 0.000 1.113 111 T CA -0.140 61.996 62.100 0.061 0.000 1.082 111 T CB -0.175 68.707 68.868 0.023 0.000 0.939 111 T HN 0.567 nan 8.240 nan 0.000 0.506 112 D N 3.251 123.833 120.400 0.303 0.000 2.412 112 D HA 0.074 4.736 4.640 0.036 0.000 0.257 112 D C -1.327 175.181 176.300 0.346 0.000 1.217 112 D CA -2.065 52.131 54.000 0.327 0.000 0.897 112 D CB 1.265 42.300 40.800 0.391 0.000 1.132 112 D HN 0.089 nan 8.370 nan 0.000 0.493 113 P HA -0.026 nan 4.420 nan 0.000 0.242 113 P C 0.704 177.831 177.300 -0.287 0.000 1.197 113 P CA 0.275 63.199 63.100 -0.294 0.000 0.765 113 P CB 0.248 31.861 31.700 -0.146 0.000 0.936 114 A N -0.677 122.046 122.820 -0.163 0.000 2.067 114 A HA -0.053 4.288 4.320 0.036 0.000 0.219 114 A C 1.531 178.864 177.584 -0.417 0.000 1.158 114 A CA 0.897 52.751 52.037 -0.305 0.000 0.661 114 A CB -1.428 17.343 19.000 -0.381 0.000 0.801 114 A HN 0.137 nan 8.150 nan 0.000 0.452 115 F N -0.863 119.016 119.950 -0.119 0.000 2.727 115 F HA 0.309 4.857 4.527 0.035 0.000 0.302 115 F C 2.261 177.985 175.800 -0.126 0.000 1.097 115 F CA 0.248 58.211 58.000 -0.062 0.000 1.330 115 F CB 0.045 39.070 39.000 0.042 0.000 1.084 115 F HN 0.222 nan 8.300 nan 0.000 0.578 116 A N 0.463 123.132 122.820 -0.253 0.000 2.019 116 A HA -0.188 4.154 4.320 0.036 0.000 0.219 116 A C 1.886 179.379 177.584 -0.151 0.000 1.164 116 A CA 2.030 53.828 52.037 -0.398 0.000 0.644 116 A CB -0.535 17.990 19.000 -0.792 0.000 0.805 116 A HN 0.453 nan 8.150 nan 0.000 0.449 117 D N -0.878 119.449 120.400 -0.122 0.000 2.407 117 D HA 0.002 4.664 4.640 0.036 0.000 0.208 117 D C 0.585 176.864 176.300 -0.036 0.000 1.083 117 D CA 0.491 54.444 54.000 -0.079 0.000 0.844 117 D CB -0.157 40.591 40.800 -0.087 0.000 0.967 117 D HN 0.637 nan 8.370 nan 0.000 0.506 118 K N 0.608 121.008 120.400 -0.000 0.000 3.239 118 K HA 0.474 4.816 4.320 0.036 0.000 0.204 118 K C 0.386 177.076 176.600 0.149 0.000 1.126 118 K CA -0.762 55.562 56.287 0.061 0.000 0.948 118 K CB 0.898 33.421 32.500 0.038 0.000 0.818 118 K HN -0.063 nan 8.250 nan 0.000 0.480 119 G N 1.093 109.940 108.800 0.078 0.000 2.467 119 G HA2 0.365 4.347 3.960 0.036 0.000 0.257 119 G HA3 0.365 4.347 3.960 0.036 0.000 0.257 119 G C -0.175 174.937 174.900 0.354 0.000 1.227 119 G CA -0.048 45.131 45.100 0.132 0.000 0.835 119 G HN 0.407 nan 8.290 nan 0.000 0.556 120 T N -1.632 113.185 114.554 0.439 0.000 2.864 120 T HA 0.427 4.799 4.350 0.036 0.000 0.289 120 T C 1.192 176.129 174.700 0.395 0.000 1.082 120 T CA -0.661 61.666 62.100 0.379 0.000 1.009 120 T CB 1.875 70.888 68.868 0.241 0.000 1.234 120 T HN 0.539 nan 8.240 nan 0.000 0.526 121 K N 0.137 120.659 120.400 0.204 0.000 2.360 121 K HA -0.106 4.236 4.320 0.036 0.000 0.201 121 K C 0.808 177.540 176.600 0.220 0.000 1.046 121 K CA 1.636 58.004 56.287 0.136 0.000 0.940 121 K CB -0.225 32.294 32.500 0.031 0.000 0.748 121 K HN 0.491 nan 8.250 nan 0.000 0.465 122 D N 0.359 120.901 120.400 0.237 0.000 2.277 122 D HA 0.034 4.695 4.640 0.036 0.000 0.209 122 D C 0.048 176.521 176.300 0.288 0.000 0.970 122 D CA 0.658 54.796 54.000 0.230 0.000 0.874 122 D CB 0.454 41.372 40.800 0.197 0.000 0.982 122 D HN 0.148 nan 8.370 nan 0.000 0.504 123 K N 0.225 120.806 120.400 0.301 0.000 2.589 123 K HA 0.302 4.644 4.320 0.036 0.000 0.253 123 K C -1.768 174.991 176.600 0.264 0.000 0.974 123 K CA -0.486 55.900 56.287 0.165 0.000 0.835 123 K CB 1.357 33.853 32.500 -0.006 0.000 1.272 123 K HN -0.097 nan 8.250 nan 0.000 0.444 124 F N 1.030 121.016 119.950 0.061 0.000 2.662 124 F HA 0.491 5.039 4.527 0.035 0.000 0.312 124 F C -1.654 174.190 175.800 0.072 0.000 1.113 124 F CA -1.328 56.708 58.000 0.061 0.000 0.951 124 F CB 0.551 39.602 39.000 0.086 0.000 1.344 124 F HN 0.365 nan 8.300 nan 0.000 0.462 125 Y N 2.362 122.738 120.300 0.127 0.000 2.299 125 Y HA 0.734 5.305 4.550 0.035 0.000 0.326 125 Y C -0.939 175.031 175.900 0.116 0.000 1.164 125 Y CA -1.214 56.925 58.100 0.066 0.000 1.234 125 Y CB 0.925 39.439 38.460 0.090 0.000 1.219 125 Y HN 0.609 nan 8.280 nan 0.000 0.497 126 I N 5.608 125.814 120.570 -0.608 0.000 2.499 126 I HA 0.165 4.356 4.170 0.036 0.000 0.288 126 I C -0.379 175.233 176.117 -0.840 0.000 1.048 126 I CA -0.712 60.284 61.300 -0.507 0.000 1.062 126 I CB 1.976 39.870 38.000 -0.176 0.000 1.238 126 I HN 0.704 nan 8.210 nan 0.000 0.426 127 D N 4.405 124.442 120.400 -0.605 0.000 2.363 127 D HA -0.166 4.496 4.640 0.036 0.000 0.226 127 D C 0.244 176.514 176.300 -0.050 0.000 1.020 127 D CA 0.272 54.063 54.000 -0.348 0.000 0.892 127 D CB -0.091 40.731 40.800 0.036 0.000 0.900 127 D HN 0.322 nan 8.370 nan 0.000 0.531 128 Y N 2.243 122.450 120.300 -0.155 0.000 2.486 128 Y HA 0.099 4.668 4.550 0.032 0.000 0.348 128 Y C 1.425 177.290 175.900 -0.057 0.000 1.000 128 Y CA -0.397 57.656 58.100 -0.078 0.000 1.253 128 Y CB 0.768 39.189 38.460 -0.066 0.000 1.140 128 Y HN -0.201 nan 8.280 nan 0.000 0.526 129 Q N 3.123 122.653 119.800 -0.450 0.000 2.112 129 Q HA -0.210 4.151 4.340 0.036 0.000 0.206 129 Q C 0.607 176.415 176.000 -0.319 0.000 0.987 129 Q CA 1.853 57.468 55.803 -0.314 0.000 0.858 129 Q CB -0.145 28.440 28.738 -0.255 0.000 0.905 129 Q HN 0.805 nan 8.270 nan 0.000 0.420 130 N N 0.345 118.714 118.700 -0.553 0.000 2.453 130 N HA 0.007 4.769 4.740 0.036 0.000 0.270 130 N C 1.137 176.617 175.510 -0.051 0.000 1.195 130 N CA -0.083 52.812 53.050 -0.259 0.000 0.902 130 N CB 0.190 38.553 38.487 -0.206 0.000 1.186 130 N HN 0.055 nan 8.380 nan 0.000 0.510 131 L N 1.063 122.312 121.223 0.043 0.000 2.042 131 L HA -0.101 4.261 4.340 0.036 0.000 0.210 131 L C 1.856 178.799 176.870 0.122 0.000 1.076 131 L CA 1.756 56.715 54.840 0.199 0.000 0.749 131 L CB -0.722 41.422 42.059 0.141 0.000 0.893 131 L HN 0.164 nan 8.230 nan 0.000 0.432 132 S N -0.648 115.103 115.700 0.085 0.000 2.442 132 S HA -0.151 4.341 4.470 0.036 0.000 0.236 132 S C 1.763 176.440 174.600 0.128 0.000 1.007 132 S CA 1.236 59.517 58.200 0.134 0.000 0.965 132 S CB -0.284 62.981 63.200 0.109 0.000 0.773 132 S HN 0.523 nan 8.310 nan 0.000 0.504 133 K N 0.470 120.913 120.400 0.072 0.000 2.243 133 K HA 0.130 4.472 4.320 0.036 0.000 0.201 133 K C 1.716 178.363 176.600 0.078 0.000 1.051 133 K CA 0.564 56.883 56.287 0.053 0.000 0.970 133 K CB -0.029 32.486 32.500 0.024 0.000 0.755 133 K HN 0.184 nan 8.250 nan 0.000 0.465 134 V N 1.660 121.639 119.914 0.108 0.000 2.535 134 V HA -0.055 4.087 4.120 0.036 0.000 0.246 134 V C 0.937 177.074 176.094 0.071 0.000 1.045 134 V CA 0.587 62.948 62.300 0.102 0.000 1.058 134 V CB 0.432 32.346 31.823 0.150 0.000 0.689 134 V HN 0.098 nan 8.190 nan 0.000 0.461 135 V N -0.961 118.998 119.914 0.074 0.000 2.547 135 V HA 0.638 4.780 4.120 0.036 0.000 0.299 135 V C -0.318 175.804 176.094 0.047 0.000 1.040 135 V CA -1.069 61.254 62.300 0.038 0.000 0.913 135 V CB 1.583 33.412 31.823 0.010 0.000 0.992 135 V HN 0.259 nan 8.190 nan 0.000 0.449 136 R N 2.700 123.207 120.500 0.010 0.000 2.758 136 R HA 0.581 4.943 4.340 0.036 0.000 0.265 136 R C -2.705 173.558 176.300 -0.062 0.000 1.016 136 R CA -2.068 54.041 56.100 0.016 0.000 1.040 136 R CB 1.066 31.373 30.300 0.012 0.000 1.152 136 R HN 0.492 nan 8.270 nan 0.000 0.503 137 P HA -0.075 nan 4.420 nan 0.000 0.261 137 P C 0.483 177.722 177.300 -0.103 0.000 1.173 137 P CA 1.316 64.357 63.100 -0.099 0.000 0.760 137 P CB 0.499 32.162 31.700 -0.061 0.000 0.783 138 G N 2.252 110.972 108.800 -0.134 0.000 2.279 138 G HA2 -0.224 3.758 3.960 0.036 0.000 0.223 138 G HA3 -0.224 3.758 3.960 0.036 0.000 0.223 138 G C 0.335 175.028 174.900 -0.345 0.000 1.015 138 G CA -0.301 44.685 45.100 -0.188 0.000 0.621 138 G HN 0.583 nan 8.290 nan 0.000 0.506 139 N N -0.076 118.461 118.700 -0.272 0.000 2.399 139 N HA 0.479 5.241 4.740 0.036 0.000 0.250 139 N C -0.662 174.664 175.510 -0.306 0.000 1.272 139 N CA -0.065 52.798 53.050 -0.311 0.000 0.928 139 N CB 0.298 38.708 38.487 -0.128 0.000 1.158 139 N HN 0.198 nan 8.380 nan 0.000 0.463 140 Y N 0.662 120.918 120.300 -0.072 0.000 2.361 140 Y HA 0.455 5.026 4.550 0.035 0.000 0.332 140 Y C 0.149 175.943 175.900 -0.178 0.000 1.101 140 Y CA -0.680 57.291 58.100 -0.215 0.000 1.137 140 Y CB 0.796 38.986 38.460 -0.450 0.000 1.207 140 Y HN 0.231 nan 8.280 nan 0.000 0.463 141 I N 3.764 124.317 120.570 -0.028 0.000 2.362 141 I HA 0.257 4.449 4.170 0.036 0.000 0.289 141 I C -1.242 174.834 176.117 -0.068 0.000 0.994 141 I CA -0.874 60.438 61.300 0.019 0.000 1.158 141 I CB 0.827 38.854 38.000 0.045 0.000 1.315 141 I HN 0.442 nan 8.210 nan 0.000 0.451 142 Y N 6.518 126.868 120.300 0.082 0.000 2.327 142 Y HA 0.458 5.030 4.550 0.037 0.000 0.336 142 Y C 0.171 176.121 175.900 0.083 0.000 1.035 142 Y CA -0.624 57.514 58.100 0.063 0.000 1.165 142 Y CB 0.838 39.328 38.460 0.050 0.000 1.181 142 Y HN 0.261 nan 8.280 nan 0.000 0.494 143 I N 3.015 123.704 120.570 0.198 0.000 2.474 143 I HA 0.198 4.390 4.170 0.036 0.000 0.294 143 I C -0.220 176.000 176.117 0.172 0.000 1.005 143 I CA -0.969 60.444 61.300 0.188 0.000 1.113 143 I CB 1.533 39.641 38.000 0.181 0.000 1.289 143 I HN 0.669 nan 8.210 nan 0.000 0.436 144 D N 4.735 125.240 120.400 0.177 0.000 3.026 144 D HA -0.191 4.471 4.640 0.036 0.000 0.248 144 D C -0.116 176.261 176.300 0.129 0.000 1.100 144 D CA 0.604 54.705 54.000 0.169 0.000 0.855 144 D CB -0.740 40.191 40.800 0.219 0.000 1.011 144 D HN 0.728 nan 8.370 nan 0.000 0.423 145 D N 0.192 120.670 120.400 0.131 0.000 2.737 145 D HA -0.161 4.501 4.640 0.036 0.000 0.233 145 D C 1.325 177.674 176.300 0.083 0.000 1.155 145 D CA 2.422 56.481 54.000 0.098 0.000 0.667 145 D CB -1.439 39.406 40.800 0.074 0.000 1.060 145 D HN 1.123 nan 8.370 nan 0.000 0.427 146 G N -0.879 108.000 108.800 0.132 0.000 2.166 146 G HA2 -0.400 3.582 3.960 0.036 0.000 0.260 146 G HA3 -0.400 3.582 3.960 0.036 0.000 0.260 146 G C 1.296 176.243 174.900 0.078 0.000 0.986 146 G CA 0.533 45.744 45.100 0.184 0.000 0.683 146 G HN 0.558 nan 8.290 nan 0.000 0.527 147 I N -1.024 119.540 120.570 -0.011 0.000 2.226 147 I HA 0.032 4.223 4.170 0.036 0.000 0.245 147 I C 1.423 177.433 176.117 -0.177 0.000 1.100 147 I CA 0.814 62.012 61.300 -0.171 0.000 1.374 147 I CB -0.084 37.679 38.000 -0.395 0.000 1.057 147 I HN 0.280 nan 8.210 nan 0.000 0.413 148 L N 1.300 122.489 121.223 -0.057 0.000 2.307 148 L HA 0.513 4.875 4.340 0.036 0.000 0.284 148 L C -0.598 176.251 176.870 -0.036 0.000 1.023 148 L CA -0.138 54.699 54.840 -0.005 0.000 0.810 148 L CB 1.064 43.194 42.059 0.119 0.000 1.231 148 L HN -0.068 nan 8.230 nan 0.000 0.423 149 I N 6.043 126.535 120.570 -0.130 0.000 2.406 149 I HA 0.376 4.568 4.170 0.036 0.000 0.290 149 I C -0.831 175.173 176.117 -0.187 0.000 0.999 149 I CA -0.599 60.530 61.300 -0.286 0.000 1.124 149 I CB 1.629 39.306 38.000 -0.538 0.000 1.289 149 I HN 0.451 nan 8.210 nan 0.000 0.441 150 L N 5.829 126.978 121.223 -0.123 0.000 2.325 150 L HA 0.507 4.869 4.340 0.036 0.000 0.278 150 L C -0.315 176.579 176.870 0.040 0.000 1.023 150 L CA -0.621 54.201 54.840 -0.030 0.000 0.811 150 L CB 1.729 43.801 42.059 0.021 0.000 1.249 150 L HN 0.578 nan 8.230 nan 0.000 0.431 151 Q N 1.981 121.824 119.800 0.073 0.000 2.325 151 Q HA 0.390 4.752 4.340 0.036 0.000 0.262 151 Q C -1.070 174.925 176.000 -0.010 0.000 0.968 151 Q CA -0.694 55.187 55.803 0.131 0.000 0.877 151 Q CB 1.979 30.837 28.738 0.200 0.000 1.253 151 Q HN 0.476 nan 8.270 nan 0.000 0.448 152 V N 4.686 124.566 119.914 -0.056 0.000 2.585 152 V HA -0.069 4.073 4.120 0.036 0.000 0.296 152 V C 0.736 176.762 176.094 -0.114 0.000 1.035 152 V CA 0.343 62.576 62.300 -0.111 0.000 1.084 152 V CB 1.182 32.920 31.823 -0.142 0.000 0.953 152 V HN 0.907 nan 8.190 nan 0.000 0.483 153 Q N 2.492 122.219 119.800 -0.122 0.000 2.481 153 Q HA 0.227 4.589 4.340 0.036 0.000 0.219 153 Q C 0.693 176.635 176.000 -0.097 0.000 0.920 153 Q CA 0.926 56.673 55.803 -0.094 0.000 0.915 153 Q CB 0.951 29.642 28.738 -0.079 0.000 1.057 153 Q HN 0.961 nan 8.270 nan 0.000 0.581 154 S N -0.791 114.829 115.700 -0.133 0.000 2.683 154 S HA 0.408 4.900 4.470 0.036 0.000 0.269 154 S C -1.052 173.416 174.600 -0.220 0.000 1.165 154 S CA -0.976 57.149 58.200 -0.125 0.000 0.840 154 S CB 1.190 64.386 63.200 -0.006 0.000 1.169 154 S HN 0.178 nan 8.310 nan 0.000 0.490 155 H N 0.708 119.786 119.070 0.013 0.000 2.467 155 H HA 0.442 5.019 4.556 0.036 0.000 0.326 155 H C 0.493 175.838 175.328 0.029 0.000 1.094 155 H CA -0.538 55.520 56.048 0.017 0.000 1.253 155 H CB 1.427 31.192 29.762 0.004 0.000 1.439 155 H HN 0.661 nan 8.280 nan 0.000 0.479 156 E N 1.846 122.127 120.200 0.135 0.000 2.051 156 E HA -0.065 4.307 4.350 0.036 0.000 0.189 156 E C 0.016 176.649 176.600 0.055 0.000 0.979 156 E CA 1.220 57.666 56.400 0.077 0.000 0.803 156 E CB 0.407 30.120 29.700 0.021 0.000 0.761 156 E HN 0.783 nan 8.360 nan 0.000 0.451 157 D N -1.945 118.494 120.400 0.065 0.000 2.921 157 D HA -0.034 4.627 4.640 0.036 0.000 0.329 157 D C 0.613 176.940 176.300 0.044 0.000 1.293 157 D CA -0.519 53.504 54.000 0.039 0.000 0.964 157 D CB -0.080 40.729 40.800 0.015 0.000 1.435 157 D HN -0.204 nan 8.370 nan 0.000 0.548 158 E N -0.431 119.774 120.200 0.008 0.000 2.515 158 E HA -0.169 4.203 4.350 0.036 0.000 0.201 158 E C 0.690 177.302 176.600 0.020 0.000 1.071 158 E CA 1.206 57.600 56.400 -0.009 0.000 0.880 158 E CB -0.076 29.608 29.700 -0.026 0.000 0.828 158 E HN 0.611 nan 8.360 nan 0.000 0.540 159 Q N -0.147 119.674 119.800 0.035 0.000 2.342 159 Q HA 0.134 4.496 4.340 0.036 0.000 0.261 159 Q C -0.112 175.905 176.000 0.027 0.000 0.841 159 Q CA 0.441 56.265 55.803 0.035 0.000 0.969 159 Q CB 1.304 30.068 28.738 0.044 0.000 1.136 159 Q HN 0.115 nan 8.270 nan 0.000 0.528 160 T N 1.258 115.828 114.554 0.027 0.000 2.888 160 T HA 0.626 4.998 4.350 0.036 0.000 0.284 160 T C -0.553 174.175 174.700 0.047 0.000 1.017 160 T CA -0.467 61.633 62.100 -0.000 0.000 1.022 160 T CB 1.365 70.204 68.868 -0.048 0.000 1.013 160 T HN 0.014 nan 8.240 nan 0.000 0.465 161 L N 1.678 122.908 121.223 0.011 0.000 2.385 161 L HA 0.522 4.883 4.340 0.036 0.000 0.273 161 L C 0.176 177.044 176.870 -0.003 0.000 0.990 161 L CA -0.928 53.889 54.840 -0.038 0.000 0.821 161 L CB 2.018 44.003 42.059 -0.123 0.000 1.279 161 L HN 0.631 nan 8.230 nan 0.000 0.412 162 E N 2.076 122.273 120.200 -0.005 0.000 2.223 162 E HA 0.339 4.711 4.350 0.036 0.000 0.282 162 E C -1.216 175.259 176.600 -0.208 0.000 1.046 162 E CA -0.365 55.962 56.400 -0.122 0.000 0.857 162 E CB 0.980 30.681 29.700 0.002 0.000 1.055 162 E HN 0.626 nan 8.360 nan 0.000 0.409 163 C N 2.612 121.737 119.300 -0.291 0.000 2.771 163 C HA 0.596 5.078 4.460 0.036 0.000 0.333 163 C C -0.271 174.617 174.990 -0.171 0.000 1.267 163 C CA -0.560 58.345 59.018 -0.187 0.000 1.721 163 C CB 1.989 29.644 27.740 -0.141 0.000 2.222 163 C HN 0.691 nan 8.230 nan 0.000 0.485 164 T N 1.243 115.741 114.554 -0.093 0.000 2.812 164 T HA 0.393 4.764 4.350 0.036 0.000 0.282 164 T C -0.576 174.101 174.700 -0.037 0.000 0.990 164 T CA -0.244 61.816 62.100 -0.066 0.000 0.960 164 T CB 1.212 70.055 68.868 -0.042 0.000 0.948 164 T HN 0.419 nan 8.240 nan 0.000 0.438 165 V N 4.532 124.426 119.914 -0.032 0.000 2.415 165 V HA 0.120 4.262 4.120 0.036 0.000 0.267 165 V C 1.902 177.977 176.094 -0.032 0.000 1.042 165 V CA 0.215 62.504 62.300 -0.018 0.000 1.000 165 V CB 0.270 32.090 31.823 -0.005 0.000 1.015 165 V HN 1.165 nan 8.190 nan 0.000 0.478 166 T N 1.569 116.091 114.554 -0.053 0.000 3.043 166 T HA 0.041 4.413 4.350 0.036 0.000 0.263 166 T C 0.540 175.200 174.700 -0.067 0.000 1.094 166 T CA 0.578 62.635 62.100 -0.072 0.000 1.127 166 T CB -0.262 68.524 68.868 -0.136 0.000 0.905 166 T HN 0.784 nan 8.240 nan 0.000 0.490 167 N N -0.546 118.120 118.700 -0.056 0.000 2.396 167 N HA 0.442 5.203 4.740 0.036 0.000 0.275 167 N C -1.631 173.873 175.510 -0.009 0.000 1.218 167 N CA -0.855 52.171 53.050 -0.041 0.000 0.812 167 N CB 1.713 40.165 38.487 -0.060 0.000 1.592 167 N HN -0.103 nan 8.380 nan 0.000 0.480 168 S N 0.726 116.425 115.700 -0.002 0.000 2.510 168 S HA 0.207 4.699 4.470 0.036 0.000 0.279 168 S C -0.969 173.680 174.600 0.082 0.000 1.284 168 S CA 0.081 58.290 58.200 0.016 0.000 1.059 168 S CB -0.498 62.701 63.200 -0.003 0.000 0.901 168 S HN 0.676 nan 8.310 nan 0.000 0.491 169 H N 1.071 120.099 119.070 -0.069 0.000 3.129 169 H HA 0.305 4.882 4.556 0.036 0.000 0.342 169 H C -1.055 174.208 175.328 -0.110 0.000 1.092 169 H CA -0.357 55.645 56.048 -0.077 0.000 1.310 169 H CB 0.818 30.543 29.762 -0.062 0.000 1.932 169 H HN 0.468 nan 8.280 nan 0.000 0.507 170 T N 6.366 120.589 114.554 -0.552 0.000 2.771 170 T HA 0.470 4.841 4.350 0.036 0.000 0.291 170 T C 0.365 174.620 174.700 -0.741 0.000 0.954 170 T CA -0.470 61.317 62.100 -0.522 0.000 1.045 170 T CB -0.237 68.441 68.868 -0.317 0.000 0.917 170 T HN 0.485 nan 8.240 nan 0.000 0.484 171 I N -0.200 120.013 120.570 -0.595 0.000 2.569 171 I HA 0.727 4.919 4.170 0.036 0.000 0.296 171 I C -0.020 175.815 176.117 -0.469 0.000 1.028 171 I CA -0.834 60.162 61.300 -0.507 0.000 1.082 171 I CB 2.070 39.798 38.000 -0.454 0.000 1.264 171 I HN 0.347 nan 8.210 nan 0.000 0.429 172 S N 2.754 118.333 115.700 -0.202 0.000 2.707 172 S HA 0.255 4.746 4.470 0.036 0.000 0.276 172 S C -0.545 174.182 174.600 0.211 0.000 1.179 172 S CA -0.584 57.588 58.200 -0.045 0.000 0.992 172 S CB 0.637 63.825 63.200 -0.021 0.000 1.030 172 S HN 0.664 nan 8.310 nan 0.000 0.554 173 D N 1.382 121.965 120.400 0.304 0.000 2.506 173 D HA 0.065 4.727 4.640 0.036 0.000 0.234 173 D C 0.179 176.634 176.300 0.259 0.000 1.143 173 D CA 0.742 54.931 54.000 0.316 0.000 0.871 173 D CB -0.004 40.898 40.800 0.169 0.000 1.190 173 D HN 0.454 nan 8.370 nan 0.000 0.459 174 R N -0.068 120.579 120.500 0.245 0.000 3.261 174 R HA -0.212 4.150 4.340 0.036 0.000 0.257 174 R C -0.496 175.978 176.300 0.290 0.000 1.014 174 R CA 0.155 56.406 56.100 0.251 0.000 0.681 174 R CB -1.174 29.294 30.300 0.281 0.000 1.155 174 R HN 0.211 nan 8.270 nan 0.000 0.424 175 R N 0.786 121.445 120.500 0.265 0.000 2.537 175 R HA 0.198 4.560 4.340 0.036 0.000 0.280 175 R C 1.082 177.510 176.300 0.214 0.000 1.058 175 R CA 0.433 56.672 56.100 0.232 0.000 1.057 175 R CB 0.498 30.921 30.300 0.205 0.000 0.973 175 R HN 0.391 nan 8.270 nan 0.000 0.438 176 G N 1.125 110.048 108.800 0.205 0.000 2.441 176 G HA2 0.327 4.309 3.960 0.036 0.000 0.243 176 G HA3 0.327 4.309 3.960 0.036 0.000 0.243 176 G C -0.760 174.244 174.900 0.172 0.000 1.281 176 G CA -0.322 44.889 45.100 0.185 0.000 0.854 176 G HN 0.464 nan 8.290 nan 0.000 0.560 177 V N 2.303 122.300 119.914 0.137 0.000 2.555 177 V HA 0.650 4.792 4.120 0.036 0.000 0.302 177 V C -0.665 175.479 176.094 0.082 0.000 1.038 177 V CA -1.263 61.115 62.300 0.129 0.000 0.887 177 V CB 1.727 33.623 31.823 0.123 0.000 0.991 177 V HN 0.748 nan 8.190 nan 0.000 0.434 178 N N 6.059 124.834 118.700 0.124 0.000 2.284 178 N HA 0.525 5.287 4.740 0.036 0.000 0.300 178 N C -1.720 173.846 175.510 0.092 0.000 1.047 178 N CA -0.610 52.475 53.050 0.059 0.000 0.821 178 N CB 2.174 40.681 38.487 0.033 0.000 1.337 178 N HN 0.481 nan 8.380 nan 0.000 0.482 179 L N 3.138 124.357 121.223 -0.007 0.000 2.408 179 L HA 0.424 4.785 4.340 0.036 0.000 0.257 179 L C -2.361 174.485 176.870 -0.040 0.000 1.053 179 L CA -1.741 53.113 54.840 0.024 0.000 0.922 179 L CB 0.251 42.292 42.059 -0.029 0.000 1.261 179 L HN 0.219 nan 8.230 nan 0.000 0.458 180 P HA 0.295 nan 4.420 nan 0.000 0.268 180 P C 1.052 178.311 177.300 -0.069 0.000 1.204 180 P CA 0.523 63.558 63.100 -0.108 0.000 0.768 180 P CB 0.975 32.559 31.700 -0.194 0.000 0.842 181 G N 1.244 109.984 108.800 -0.100 0.000 2.245 181 G HA2 -0.289 3.693 3.960 0.036 0.000 0.264 181 G HA3 -0.289 3.693 3.960 0.036 0.000 0.264 181 G C 0.214 175.079 174.900 -0.059 0.000 0.985 181 G CA 0.117 45.160 45.100 -0.095 0.000 0.625 181 G HN 0.670 nan 8.290 nan 0.000 0.536 182 C N 1.061 120.333 119.300 -0.047 0.000 2.452 182 C HA 0.539 5.021 4.460 0.036 0.000 0.379 182 C C 0.585 175.546 174.990 -0.048 0.000 1.275 182 C CA -0.488 58.508 59.018 -0.036 0.000 2.056 182 C CB 1.093 28.814 27.740 -0.032 0.000 2.506 182 C HN 0.506 nan 8.230 nan 0.000 0.560 183 D N 2.292 122.677 120.400 -0.025 0.000 2.402 183 D HA 0.272 4.934 4.640 0.036 0.000 0.235 183 D C 0.162 176.455 176.300 -0.011 0.000 1.226 183 D CA -0.100 53.890 54.000 -0.017 0.000 0.918 183 D CB 0.441 41.243 40.800 0.004 0.000 1.043 183 D HN 0.456 nan 8.370 nan 0.000 0.506 184 V N 1.659 121.529 119.914 -0.074 0.000 2.488 184 V HA 0.333 4.475 4.120 0.036 0.000 0.277 184 V C 0.266 176.374 176.094 0.023 0.000 1.046 184 V CA -0.811 61.420 62.300 -0.114 0.000 0.986 184 V CB 1.503 33.060 31.823 -0.443 0.000 0.989 184 V HN 0.301 nan 8.190 nan 0.000 0.475 185 D N 5.278 125.791 120.400 0.188 0.000 2.468 185 D HA 0.451 5.113 4.640 0.036 0.000 0.218 185 D C -0.573 175.828 176.300 0.168 0.000 1.155 185 D CA 0.093 54.177 54.000 0.140 0.000 0.924 185 D CB 0.127 40.996 40.800 0.115 0.000 1.029 185 D HN 0.698 nan 8.370 nan 0.000 0.515 186 L N 4.237 125.518 121.223 0.097 0.000 2.381 186 L HA 0.516 4.877 4.340 0.036 0.000 0.268 186 L C -1.956 174.944 176.870 0.049 0.000 0.997 186 L CA -1.935 52.955 54.840 0.083 0.000 0.818 186 L CB 2.333 44.423 42.059 0.052 0.000 1.310 186 L HN 0.219 nan 8.230 nan 0.000 0.416 187 P HA 0.099 nan 4.420 nan 0.000 0.271 187 P C 0.256 177.583 177.300 0.045 0.000 1.216 187 P CA -0.285 62.841 63.100 0.043 0.000 0.776 187 P CB 1.381 33.107 31.700 0.042 0.000 0.881 188 A N 3.326 126.172 122.820 0.044 0.000 1.917 188 A HA -0.095 4.247 4.320 0.036 0.000 0.219 188 A C 1.079 178.696 177.584 0.055 0.000 1.182 188 A CA 1.884 53.951 52.037 0.050 0.000 0.633 188 A CB -0.679 18.347 19.000 0.043 0.000 0.819 188 A HN 0.490 nan 8.150 nan 0.000 0.448 189 V N 0.905 120.848 119.914 0.049 0.000 2.419 189 V HA 0.526 4.668 4.120 0.036 0.000 0.287 189 V C 0.141 176.265 176.094 0.050 0.000 1.017 189 V CA -0.172 62.159 62.300 0.051 0.000 0.844 189 V CB 1.084 32.933 31.823 0.044 0.000 1.011 189 V HN 0.708 nan 8.190 nan 0.000 0.429 190 S N 5.926 121.660 115.700 0.057 0.000 2.640 190 S HA 0.624 5.116 4.470 0.036 0.000 0.262 190 S C 1.549 176.182 174.600 0.056 0.000 1.232 190 S CA 0.171 58.405 58.200 0.056 0.000 0.988 190 S CB 1.474 64.711 63.200 0.062 0.000 1.034 190 S HN 1.653 nan 8.310 nan 0.000 0.569 191 A N 0.831 123.683 122.820 0.053 0.000 1.930 191 A HA -0.020 4.322 4.320 0.036 0.000 0.217 191 A C 2.182 179.805 177.584 0.065 0.000 1.175 191 A CA 1.215 53.283 52.037 0.052 0.000 0.627 191 A CB -0.800 18.224 19.000 0.041 0.000 0.815 191 A HN 0.859 nan 8.150 nan 0.000 0.443 192 K N -0.229 120.215 120.400 0.074 0.000 2.057 192 K HA -0.128 4.214 4.320 0.036 0.000 0.206 192 K C 1.404 178.079 176.600 0.124 0.000 1.050 192 K CA 1.306 57.652 56.287 0.099 0.000 0.935 192 K CB -0.316 32.246 32.500 0.102 0.000 0.715 192 K HN 0.351 nan 8.250 nan 0.000 0.439 193 D N 0.999 121.458 120.400 0.099 0.000 2.116 193 D HA -0.153 4.509 4.640 0.036 0.000 0.193 193 D C 2.013 178.358 176.300 0.076 0.000 0.998 193 D CA 1.226 55.276 54.000 0.084 0.000 0.836 193 D CB -0.129 40.712 40.800 0.068 0.000 0.951 193 D HN 0.180 nan 8.370 nan 0.000 0.449 194 R N 0.289 120.834 120.500 0.075 0.000 2.081 194 R HA -0.066 4.295 4.340 0.036 0.000 0.235 194 R C 2.451 178.811 176.300 0.100 0.000 1.131 194 R CA 0.678 56.820 56.100 0.071 0.000 0.960 194 R CB -0.502 29.835 30.300 0.061 0.000 0.856 194 R HN 0.106 nan 8.270 nan 0.000 0.436 195 V N 1.808 121.801 119.914 0.132 0.000 2.295 195 V HA -0.239 3.903 4.120 0.036 0.000 0.246 195 V C 1.631 177.909 176.094 0.307 0.000 1.049 195 V CA 1.980 64.400 62.300 0.199 0.000 1.024 195 V CB -0.423 31.498 31.823 0.162 0.000 0.648 195 V HN 0.274 nan 8.190 nan 0.000 0.447 196 D N 0.024 120.593 120.400 0.282 0.000 2.117 196 D HA -0.112 4.550 4.640 0.036 0.000 0.198 196 D C 2.150 178.466 176.300 0.026 0.000 0.982 196 D CA 1.114 55.236 54.000 0.202 0.000 0.828 196 D CB -0.251 40.636 40.800 0.145 0.000 0.967 196 D HN 0.338 nan 8.370 nan 0.000 0.464 197 L N 0.317 121.548 121.223 0.014 0.000 2.083 197 L HA -0.196 4.166 4.340 0.036 0.000 0.209 197 L C 2.499 179.370 176.870 0.003 0.000 1.083 197 L CA 0.899 55.722 54.840 -0.029 0.000 0.752 197 L CB -0.243 41.809 42.059 -0.011 0.000 0.899 197 L HN -0.029 nan 8.230 nan 0.000 0.433 198 Q N -0.239 119.602 119.800 0.069 0.000 2.079 198 Q HA -0.202 4.159 4.340 0.036 0.000 0.200 198 Q C 1.975 178.030 176.000 0.091 0.000 0.974 198 Q CA 1.582 57.430 55.803 0.075 0.000 0.840 198 Q CB -0.427 28.374 28.738 0.105 0.000 0.898 198 Q HN 0.401 nan 8.270 nan 0.000 0.430 199 F N -0.063 119.883 119.950 -0.007 0.000 2.065 199 F HA -0.124 4.420 4.527 0.029 0.000 0.298 199 F C 1.903 177.652 175.800 -0.085 0.000 1.112 199 F CA 2.134 60.105 58.000 -0.048 0.000 1.212 199 F CB -0.825 38.051 39.000 -0.207 0.000 0.975 199 F HN 0.157 nan 8.300 nan 0.000 0.476 200 G N -0.028 108.670 108.800 -0.170 0.000 2.469 200 G HA2 -0.249 3.732 3.960 0.036 0.000 0.219 200 G HA3 -0.249 3.732 3.960 0.036 0.000 0.219 200 G C 1.756 176.520 174.900 -0.226 0.000 1.150 200 G CA 1.377 46.318 45.100 -0.266 0.000 0.763 200 G HN 0.385 nan 8.290 nan 0.000 0.561 201 V N 0.667 120.495 119.914 -0.144 0.000 2.307 201 V HA -0.159 3.983 4.120 0.036 0.000 0.245 201 V C 2.667 178.686 176.094 -0.126 0.000 1.045 201 V CA 2.263 64.499 62.300 -0.106 0.000 1.024 201 V CB -0.584 31.206 31.823 -0.054 0.000 0.651 201 V HN 0.475 nan 8.190 nan 0.000 0.449 202 E N -0.323 119.795 120.200 -0.138 0.000 2.118 202 E HA -0.237 4.135 4.350 0.036 0.000 0.195 202 E C 2.182 178.654 176.600 -0.213 0.000 0.992 202 E CA 1.114 57.431 56.400 -0.139 0.000 0.804 202 E CB -0.100 29.542 29.700 -0.096 0.000 0.741 202 E HN 0.496 nan 8.360 nan 0.000 0.458 203 Q N -0.876 118.706 119.800 -0.362 0.000 2.392 203 Q HA 0.080 4.442 4.340 0.036 0.000 0.203 203 Q C 0.883 176.743 176.000 -0.234 0.000 0.917 203 Q CA 0.748 56.329 55.803 -0.369 0.000 0.939 203 Q CB 1.216 29.561 28.738 -0.655 0.000 1.063 203 Q HN 0.389 nan 8.270 nan 0.000 0.516 204 G N 1.415 110.100 108.800 -0.193 0.000 2.212 204 G HA2 -0.250 3.732 3.960 0.036 0.000 0.255 204 G HA3 -0.250 3.732 3.960 0.036 0.000 0.255 204 G C 0.337 175.157 174.900 -0.133 0.000 1.062 204 G CA 0.288 45.307 45.100 -0.136 0.000 0.815 204 G HN 0.326 nan 8.290 nan 0.000 0.497 205 V N -2.784 117.034 119.914 -0.159 0.000 2.963 205 V HA 0.452 4.594 4.120 0.036 0.000 0.306 205 V C 1.089 177.111 176.094 -0.119 0.000 1.077 205 V CA 0.671 62.881 62.300 -0.149 0.000 1.124 205 V CB 1.156 32.867 31.823 -0.185 0.000 0.987 205 V HN 0.170 nan 8.190 nan 0.000 0.487 206 D N 2.758 123.091 120.400 -0.111 0.000 2.327 206 D HA 0.184 4.845 4.640 0.036 0.000 0.205 206 D C 0.627 176.886 176.300 -0.069 0.000 0.989 206 D CA 1.283 55.236 54.000 -0.077 0.000 0.873 206 D CB 0.546 41.310 40.800 -0.061 0.000 0.955 206 D HN 0.832 nan 8.370 nan 0.000 0.515 207 M N -0.750 118.781 119.600 -0.115 0.000 2.603 207 M HA 0.396 4.898 4.480 0.036 0.000 0.275 207 M C -2.077 174.113 176.300 -0.184 0.000 1.226 207 M CA -0.848 54.396 55.300 -0.093 0.000 0.870 207 M CB 2.647 35.243 32.600 -0.007 0.000 1.716 207 M HN -0.410 nan 8.290 nan 0.000 0.482 208 I N 2.649 123.172 120.570 -0.079 0.000 2.406 208 I HA 0.419 4.611 4.170 0.036 0.000 0.290 208 I C -1.291 174.917 176.117 0.152 0.000 0.999 208 I CA -0.392 60.861 61.300 -0.078 0.000 1.124 208 I CB 1.418 39.390 38.000 -0.047 0.000 1.289 208 I HN 0.612 nan 8.210 nan 0.000 0.441 209 F N 4.683 124.602 119.950 -0.051 0.000 2.406 209 F HA 0.405 4.948 4.527 0.025 0.000 0.358 209 F C 0.968 176.749 175.800 -0.033 0.000 1.161 209 F CA -1.475 56.504 58.000 -0.035 0.000 1.185 209 F CB 0.326 39.312 39.000 -0.023 0.000 1.421 209 F HN 0.460 nan 8.300 nan 0.000 0.576 210 A N 2.699 125.607 122.820 0.148 0.000 2.395 210 A HA 0.441 4.783 4.320 0.036 0.000 0.286 210 A C 0.610 178.230 177.584 0.061 0.000 1.193 210 A CA -0.213 51.874 52.037 0.083 0.000 0.852 210 A CB -0.154 18.883 19.000 0.061 0.000 1.118 210 A HN 0.544 nan 8.150 nan 0.000 0.524 211 S N 1.516 117.263 115.700 0.078 0.000 2.576 211 S HA 0.422 4.914 4.470 0.036 0.000 0.276 211 S C -0.062 174.621 174.600 0.138 0.000 1.339 211 S CA -0.102 58.124 58.200 0.044 0.000 1.039 211 S CB -0.257 63.022 63.200 0.133 0.000 0.902 211 S HN 0.714 nan 8.310 nan 0.000 0.516 212 F N 0.164 120.131 119.950 0.028 0.000 2.866 212 F HA -0.160 4.378 4.527 0.019 0.000 0.254 212 F C 0.109 175.920 175.800 0.019 0.000 1.009 212 F CA -0.123 57.889 58.000 0.020 0.000 0.907 212 F CB -1.406 37.606 39.000 0.020 0.000 0.859 212 F HN 0.386 nan 8.300 nan 0.000 0.842 213 I N 1.919 122.548 120.570 0.099 0.000 2.396 213 I HA 0.097 4.289 4.170 0.036 0.000 0.289 213 I C 1.545 177.705 176.117 0.072 0.000 1.056 213 I CA 0.294 61.640 61.300 0.075 0.000 1.365 213 I CB 1.231 39.252 38.000 0.035 0.000 1.407 213 I HN 0.488 nan 8.210 nan 0.000 0.509 214 R N 4.119 124.665 120.500 0.077 0.000 2.307 214 R HA 0.210 4.571 4.340 0.036 0.000 0.200 214 R C 0.130 176.457 176.300 0.045 0.000 0.893 214 R CA -0.059 56.082 56.100 0.069 0.000 1.042 214 R CB 0.540 30.888 30.300 0.079 0.000 1.059 214 R HN 0.607 nan 8.270 nan 0.000 0.530 215 S N -1.710 114.013 115.700 0.037 0.000 2.567 215 S HA 0.544 5.036 4.470 0.036 0.000 0.270 215 S C 0.472 175.085 174.600 0.022 0.000 1.152 215 S CA -0.479 57.737 58.200 0.027 0.000 0.835 215 S CB 1.420 64.636 63.200 0.028 0.000 1.115 215 S HN 0.064 nan 8.310 nan 0.000 0.459 216 A N 1.220 124.049 122.820 0.015 0.000 1.908 216 A HA -0.111 4.231 4.320 0.036 0.000 0.218 216 A C 1.966 179.559 177.584 0.015 0.000 1.181 216 A CA 2.173 54.217 52.037 0.012 0.000 0.627 216 A CB -1.315 17.690 19.000 0.008 0.000 0.818 216 A HN 1.037 nan 8.150 nan 0.000 0.445 217 E N -0.458 119.752 120.200 0.017 0.000 2.085 217 E HA -0.311 4.061 4.350 0.036 0.000 0.194 217 E C 2.191 178.805 176.600 0.022 0.000 0.994 217 E CA 1.511 57.921 56.400 0.018 0.000 0.801 217 E CB -0.250 29.460 29.700 0.018 0.000 0.743 217 E HN 0.769 nan 8.360 nan 0.000 0.453 218 Q N 0.208 120.024 119.800 0.027 0.000 2.135 218 Q HA -0.172 4.189 4.340 0.036 0.000 0.204 218 Q C 2.152 178.170 176.000 0.031 0.000 0.981 218 Q CA 1.941 57.764 55.803 0.033 0.000 0.856 218 Q CB 0.073 28.836 28.738 0.043 0.000 0.902 218 Q HN 0.295 nan 8.270 nan 0.000 0.425 219 V N 0.441 120.371 119.914 0.027 0.000 2.295 219 V HA -0.208 3.933 4.120 0.036 0.000 0.246 219 V C 2.391 178.497 176.094 0.020 0.000 1.049 219 V CA 1.863 64.177 62.300 0.023 0.000 1.024 219 V CB -1.384 30.450 31.823 0.018 0.000 0.648 219 V HN 0.626 nan 8.190 nan 0.000 0.447 220 G N -0.171 108.639 108.800 0.017 0.000 2.442 220 G HA2 -0.275 3.707 3.960 0.036 0.000 0.219 220 G HA3 -0.275 3.707 3.960 0.036 0.000 0.219 220 G C 1.237 176.148 174.900 0.017 0.000 1.141 220 G CA 1.148 46.257 45.100 0.015 0.000 0.763 220 G HN 0.509 nan 8.290 nan 0.000 0.554 221 D N 0.173 120.585 120.400 0.020 0.000 2.117 221 D HA -0.078 4.584 4.640 0.036 0.000 0.198 221 D C 2.820 179.133 176.300 0.022 0.000 0.982 221 D CA 0.771 54.784 54.000 0.022 0.000 0.828 221 D CB -0.474 40.342 40.800 0.026 0.000 0.967 221 D HN 0.211 nan 8.370 nan 0.000 0.464 222 V N 0.975 120.903 119.914 0.023 0.000 2.255 222 V HA -0.257 3.885 4.120 0.036 0.000 0.247 222 V C 2.592 178.694 176.094 0.013 0.000 1.051 222 V CA 1.779 64.091 62.300 0.020 0.000 1.018 222 V CB -0.485 31.352 31.823 0.023 0.000 0.641 222 V HN 0.112 nan 8.190 nan 0.000 0.445 223 R N -0.112 120.396 120.500 0.013 0.000 2.105 223 R HA -0.226 4.136 4.340 0.036 0.000 0.239 223 R C 2.451 178.756 176.300 0.009 0.000 1.135 223 R CA 1.993 58.099 56.100 0.009 0.000 0.967 223 R CB -0.242 30.064 30.300 0.010 0.000 0.861 223 R HN 0.473 nan 8.270 nan 0.000 0.442 224 K N -0.420 119.987 120.400 0.012 0.000 2.026 224 K HA -0.128 4.213 4.320 0.036 0.000 0.208 224 K C 1.899 178.507 176.600 0.013 0.000 1.048 224 K CA 1.546 57.840 56.287 0.012 0.000 0.929 224 K CB -0.150 32.358 32.500 0.014 0.000 0.713 224 K HN 0.246 nan 8.250 nan 0.000 0.439 225 A N 0.771 123.599 122.820 0.015 0.000 2.019 225 A HA -0.097 4.245 4.320 0.036 0.000 0.219 225 A C 2.003 179.593 177.584 0.011 0.000 1.164 225 A CA 1.113 53.159 52.037 0.017 0.000 0.644 225 A CB -0.406 18.606 19.000 0.021 0.000 0.805 225 A HN 0.269 nan 8.150 nan 0.000 0.449 226 L N -1.356 119.869 121.223 0.004 0.000 2.095 226 L HA 0.189 4.551 4.340 0.036 0.000 0.204 226 L C 1.609 178.478 176.870 -0.002 0.000 1.080 226 L CA 0.635 55.472 54.840 -0.005 0.000 0.759 226 L CB -0.968 41.084 42.059 -0.012 0.000 0.914 226 L HN 0.631 nan 8.230 nan 0.000 0.439 227 G N -0.591 108.210 108.800 0.002 0.000 2.796 227 G HA2 -0.231 3.751 3.960 0.036 0.000 0.226 227 G HA3 -0.231 3.751 3.960 0.036 0.000 0.226 227 G C -2.008 172.893 174.900 0.001 0.000 1.381 227 G CA -0.330 44.772 45.100 0.003 0.000 0.867 227 G HN 0.060 nan 8.290 nan 0.000 0.552 228 P HA -0.142 nan 4.420 nan 0.000 0.217 228 P C 1.951 179.250 177.300 -0.002 0.000 1.151 228 P CA 1.979 65.079 63.100 0.002 0.000 0.849 228 P CB 0.083 31.785 31.700 0.003 0.000 0.787 229 K N -0.733 119.665 120.400 -0.004 0.000 2.103 229 K HA 0.012 4.354 4.320 0.036 0.000 0.204 229 K C 1.714 178.304 176.600 -0.016 0.000 1.052 229 K CA 1.501 57.783 56.287 -0.009 0.000 0.945 229 K CB -0.896 31.597 32.500 -0.010 0.000 0.722 229 K HN 0.139 nan 8.250 nan 0.000 0.443 230 G N 1.493 110.283 108.800 -0.017 0.000 3.591 230 G HA2 -0.012 3.970 3.960 0.036 0.000 0.282 230 G HA3 -0.012 3.970 3.960 0.036 0.000 0.282 230 G C 1.083 175.974 174.900 -0.015 0.000 1.238 230 G CA -0.380 44.706 45.100 -0.023 0.000 0.993 230 G HN 0.343 nan 8.290 nan 0.000 0.542 231 R N -0.874 119.621 120.500 -0.008 0.000 2.189 231 R HA 0.062 4.423 4.340 0.036 0.000 0.218 231 R C 0.331 176.630 176.300 -0.001 0.000 1.074 231 R CA 1.007 57.105 56.100 -0.002 0.000 0.991 231 R CB 0.075 30.376 30.300 0.001 0.000 0.883 231 R HN -0.002 nan 8.270 nan 0.000 0.457 232 D N 0.839 121.236 120.400 -0.004 0.000 2.342 232 D HA 0.212 4.874 4.640 0.036 0.000 0.221 232 D C -0.014 176.281 176.300 -0.008 0.000 1.101 232 D CA 0.090 54.088 54.000 -0.002 0.000 0.837 232 D CB 0.288 41.089 40.800 0.000 0.000 0.938 232 D HN 0.250 nan 8.370 nan 0.000 0.508 233 I N 1.308 121.869 120.570 -0.015 0.000 2.342 233 I HA 0.124 4.315 4.170 0.036 0.000 0.291 233 I C 0.707 176.820 176.117 -0.007 0.000 1.010 233 I CA -0.360 60.926 61.300 -0.023 0.000 1.308 233 I CB 1.013 38.988 38.000 -0.042 0.000 1.400 233 I HN -0.346 nan 8.210 nan 0.000 0.488 234 M N 6.868 126.470 119.600 0.003 0.000 2.228 234 M HA 0.309 4.811 4.480 0.036 0.000 0.351 234 M C -0.416 175.908 176.300 0.040 0.000 1.233 234 M CA 0.203 55.520 55.300 0.027 0.000 1.129 234 M CB 0.608 33.236 32.600 0.046 0.000 1.604 234 M HN 0.403 nan 8.290 nan 0.000 0.457 235 I N 4.841 125.437 120.570 0.042 0.000 2.306 235 I HA 0.261 4.453 4.170 0.036 0.000 0.288 235 I C -0.414 175.744 176.117 0.068 0.000 1.036 235 I CA -0.523 60.809 61.300 0.053 0.000 1.221 235 I CB 0.655 38.674 38.000 0.032 0.000 1.385 235 I HN 0.470 nan 8.210 nan 0.000 0.472 236 I N 5.798 126.442 120.570 0.122 0.000 2.304 236 I HA 0.176 4.367 4.170 0.036 0.000 0.291 236 I C 0.041 176.177 176.117 0.032 0.000 1.018 236 I CA -0.381 60.964 61.300 0.076 0.000 1.260 236 I CB 0.976 39.036 38.000 0.099 0.000 1.390 236 I HN 0.527 nan 8.210 nan 0.000 0.475 237 C N 6.758 126.051 119.300 -0.011 0.000 2.373 237 C HA 0.237 4.719 4.460 0.036 0.000 0.354 237 C C 0.961 175.913 174.990 -0.064 0.000 1.249 237 C CA -0.917 58.090 59.018 -0.018 0.000 1.784 237 C CB -0.676 27.058 27.740 -0.010 0.000 2.408 237 C HN 0.601 nan 8.230 nan 0.000 0.542 238 K N 3.733 124.090 120.400 -0.072 0.000 2.349 238 K HA 0.370 4.712 4.320 0.036 0.000 0.288 238 K C -0.233 176.291 176.600 -0.125 0.000 1.058 238 K CA -0.018 56.192 56.287 -0.128 0.000 0.953 238 K CB 0.458 32.868 32.500 -0.150 0.000 0.997 238 K HN 0.516 nan 8.250 nan 0.000 0.477 239 I N 4.200 124.696 120.570 -0.123 0.000 2.312 239 I HA 0.072 4.264 4.170 0.036 0.000 0.290 239 I C 0.797 176.834 176.117 -0.133 0.000 1.008 239 I CA 0.085 61.326 61.300 -0.099 0.000 1.226 239 I CB 0.694 38.651 38.000 -0.072 0.000 1.371 239 I HN 0.815 nan 8.210 nan 0.000 0.468 240 E N 4.086 124.201 120.200 -0.142 0.000 2.794 240 E HA 0.133 4.505 4.350 0.036 0.000 0.203 240 E C -0.541 176.064 176.600 0.008 0.000 0.953 240 E CA -0.444 55.855 56.400 -0.168 0.000 1.284 240 E CB 0.316 29.733 29.700 -0.471 0.000 1.077 240 E HN 0.650 nan 8.360 nan 0.000 0.508 241 N N -0.597 118.148 118.700 0.076 0.000 2.831 241 N HA 0.153 4.915 4.740 0.036 0.000 0.276 241 N C 0.287 175.865 175.510 0.114 0.000 1.416 241 N CA -0.747 52.392 53.050 0.149 0.000 0.799 241 N CB 0.502 39.125 38.487 0.226 0.000 1.554 241 N HN -0.135 nan 8.380 nan 0.000 0.541 242 H N -0.860 118.227 119.070 0.028 0.000 2.352 242 H HA -0.099 4.477 4.556 0.034 0.000 0.299 242 H C 1.416 176.752 175.328 0.013 0.000 1.097 242 H CA 2.745 58.800 56.048 0.012 0.000 1.311 242 H CB 0.308 30.074 29.762 0.006 0.000 1.377 242 H HN 0.750 nan 8.280 nan 0.000 0.504 243 Q N -1.270 118.605 119.800 0.125 0.000 2.392 243 Q HA 0.092 4.454 4.340 0.036 0.000 0.203 243 Q C 2.167 178.188 176.000 0.035 0.000 0.917 243 Q CA 0.632 56.477 55.803 0.069 0.000 0.939 243 Q CB 0.315 29.100 28.738 0.079 0.000 1.063 243 Q HN 0.381 nan 8.270 nan 0.000 0.516 244 G N 1.201 110.021 108.800 0.033 0.000 2.394 244 G HA2 -0.151 3.831 3.960 0.036 0.000 0.215 244 G HA3 -0.151 3.831 3.960 0.036 0.000 0.215 244 G C 1.421 176.309 174.900 -0.021 0.000 1.165 244 G CA 0.816 45.921 45.100 0.010 0.000 0.784 244 G HN 0.210 nan 8.290 nan 0.000 0.535 245 V N 0.369 120.255 119.914 -0.047 0.000 2.358 245 V HA -0.200 3.942 4.120 0.036 0.000 0.246 245 V C 2.742 178.793 176.094 -0.072 0.000 1.047 245 V CA 2.148 64.402 62.300 -0.077 0.000 1.035 245 V CB -0.488 31.257 31.823 -0.129 0.000 0.658 245 V HN 0.417 nan 8.190 nan 0.000 0.452 246 Q N 0.212 119.970 119.800 -0.070 0.000 2.084 246 Q HA -0.159 4.203 4.340 0.036 0.000 0.202 246 Q C 1.352 177.339 176.000 -0.022 0.000 0.978 246 Q CA 1.451 57.227 55.803 -0.045 0.000 0.844 246 Q CB 0.014 28.741 28.738 -0.019 0.000 0.898 246 Q HN 0.598 nan 8.270 nan 0.000 0.426 247 N N 0.413 119.106 118.700 -0.011 0.000 2.295 247 N HA 0.001 4.762 4.740 0.036 0.000 0.221 247 N C 0.941 176.445 175.510 -0.010 0.000 1.129 247 N CA 0.048 53.095 53.050 -0.005 0.000 0.836 247 N CB 0.351 38.842 38.487 0.006 0.000 1.040 247 N HN 0.243 nan 8.380 nan 0.000 0.494 248 I N 1.357 121.915 120.570 -0.019 0.000 2.208 248 I HA -0.266 3.926 4.170 0.036 0.000 0.245 248 I C 1.367 177.474 176.117 -0.017 0.000 1.097 248 I CA 1.658 62.945 61.300 -0.021 0.000 1.363 248 I CB 0.023 38.005 38.000 -0.030 0.000 1.051 248 I HN -0.016 nan 8.210 nan 0.000 0.413 249 D N -0.063 120.328 120.400 -0.016 0.000 2.104 249 D HA -0.169 4.493 4.640 0.036 0.000 0.194 249 D C 2.491 178.784 176.300 -0.012 0.000 0.994 249 D CA 1.936 55.927 54.000 -0.015 0.000 0.830 249 D CB -0.421 40.370 40.800 -0.015 0.000 0.959 249 D HN 0.527 nan 8.370 nan 0.000 0.452 250 S N -0.005 115.690 115.700 -0.009 0.000 2.406 250 S HA -0.047 4.445 4.470 0.036 0.000 0.228 250 S C 2.285 176.883 174.600 -0.004 0.000 1.020 250 S CA 0.300 58.496 58.200 -0.006 0.000 0.965 250 S CB -0.533 62.666 63.200 -0.003 0.000 0.798 250 S HN 0.224 nan 8.310 nan 0.000 0.488 251 I N 1.722 122.290 120.570 -0.003 0.000 2.179 251 I HA -0.158 4.034 4.170 0.036 0.000 0.242 251 I C 2.419 178.533 176.117 -0.005 0.000 1.088 251 I CA 1.383 62.682 61.300 -0.002 0.000 1.357 251 I CB -0.448 37.550 38.000 -0.003 0.000 1.051 251 I HN 0.264 nan 8.210 nan 0.000 0.409 252 I N 0.489 121.053 120.570 -0.010 0.000 2.163 252 I HA -0.310 3.882 4.170 0.036 0.000 0.243 252 I C 2.589 178.702 176.117 -0.007 0.000 1.085 252 I CA 1.499 62.793 61.300 -0.011 0.000 1.347 252 I CB -0.346 37.646 38.000 -0.014 0.000 1.044 252 I HN 0.243 nan 8.210 nan 0.000 0.408 253 E N 0.937 121.133 120.200 -0.007 0.000 2.153 253 E HA -0.224 4.148 4.350 0.036 0.000 0.194 253 E C 2.002 178.601 176.600 -0.002 0.000 0.988 253 E CA 1.303 57.699 56.400 -0.006 0.000 0.811 253 E CB 0.082 29.777 29.700 -0.008 0.000 0.746 253 E HN 0.326 nan 8.360 nan 0.000 0.466 254 E N 0.146 120.346 120.200 -0.000 0.000 2.122 254 E HA 0.013 4.385 4.350 0.036 0.000 0.190 254 E C 0.994 177.597 176.600 0.006 0.000 0.977 254 E CA 0.702 57.105 56.400 0.004 0.000 0.820 254 E CB -0.282 29.422 29.700 0.006 0.000 0.770 254 E HN 0.278 nan 8.360 nan 0.000 0.462 255 S N 0.689 116.392 115.700 0.005 0.000 2.655 255 S HA 0.148 4.640 4.470 0.036 0.000 0.265 255 S C 0.575 175.180 174.600 0.009 0.000 1.240 255 S CA -0.545 57.660 58.200 0.008 0.000 0.986 255 S CB 1.065 64.267 63.200 0.004 0.000 0.985 255 S HN -0.115 nan 8.310 nan 0.000 0.562 256 D N 0.240 120.649 120.400 0.015 0.000 2.349 256 D HA 0.354 5.015 4.640 0.036 0.000 0.214 256 D C 0.765 177.073 176.300 0.013 0.000 1.063 256 D CA 0.644 54.655 54.000 0.017 0.000 0.847 256 D CB 0.453 41.269 40.800 0.027 0.000 0.933 256 D HN 0.801 nan 8.370 nan 0.000 0.513 257 G N 0.259 109.061 108.800 0.003 0.000 2.320 257 G HA2 0.306 4.288 3.960 0.036 0.000 0.297 257 G HA3 0.306 4.288 3.960 0.036 0.000 0.297 257 G C -2.021 172.858 174.900 -0.034 0.000 1.344 257 G CA -0.736 44.356 45.100 -0.013 0.000 0.851 257 G HN -0.045 nan 8.290 nan 0.000 0.567 258 I N 0.529 121.061 120.570 -0.064 0.000 2.656 258 I HA 0.524 4.716 4.170 0.036 0.000 0.292 258 I C -0.406 175.627 176.117 -0.140 0.000 1.144 258 I CA -0.634 60.615 61.300 -0.085 0.000 1.038 258 I CB 1.987 39.950 38.000 -0.061 0.000 1.244 258 I HN 0.716 nan 8.210 nan 0.000 0.420 259 M N 5.952 125.447 119.600 -0.174 0.000 2.227 259 M HA 0.449 4.950 4.480 0.036 0.000 0.335 259 M C -1.235 174.975 176.300 -0.149 0.000 1.053 259 M CA -0.746 54.427 55.300 -0.212 0.000 0.973 259 M CB 1.630 34.034 32.600 -0.327 0.000 1.623 259 M HN 0.277 nan 8.290 nan 0.000 0.434 260 V N 5.209 125.051 119.914 -0.121 0.000 2.352 260 V HA 0.229 4.371 4.120 0.036 0.000 0.253 260 V C 0.576 176.608 176.094 -0.104 0.000 1.083 260 V CA -0.353 61.889 62.300 -0.096 0.000 0.993 260 V CB -0.040 31.742 31.823 -0.068 0.000 1.111 260 V HN 0.865 nan 8.190 nan 0.000 0.490 261 A N 5.768 128.514 122.820 -0.122 0.000 2.922 261 A HA 0.351 4.693 4.320 0.036 0.000 0.298 261 A C 1.374 178.898 177.584 -0.101 0.000 1.588 261 A CA -0.385 51.575 52.037 -0.128 0.000 1.288 261 A CB -0.297 18.591 19.000 -0.188 0.000 1.130 261 A HN 0.842 nan 8.150 nan 0.000 0.557 262 R N 1.508 121.968 120.500 -0.066 0.000 2.189 262 R HA -0.069 4.293 4.340 0.036 0.000 0.218 262 R C 2.218 178.499 176.300 -0.031 0.000 1.074 262 R CA 1.061 57.134 56.100 -0.045 0.000 0.991 262 R CB 0.051 30.331 30.300 -0.032 0.000 0.883 262 R HN 0.716 nan 8.270 nan 0.000 0.457 263 G N 1.510 110.295 108.800 -0.026 0.000 2.552 263 G HA2 -0.271 3.711 3.960 0.036 0.000 0.216 263 G HA3 -0.271 3.711 3.960 0.036 0.000 0.216 263 G C 0.978 175.882 174.900 0.007 0.000 1.240 263 G CA 0.982 46.083 45.100 0.001 0.000 0.796 263 G HN 0.197 nan 8.290 nan 0.000 0.568 264 D N 0.151 120.543 120.400 -0.013 0.000 2.117 264 D HA -0.039 4.623 4.640 0.036 0.000 0.198 264 D C 2.550 178.858 176.300 0.014 0.000 0.982 264 D CA 0.214 54.230 54.000 0.026 0.000 0.828 264 D CB -0.126 40.661 40.800 -0.023 0.000 0.967 264 D HN 0.147 nan 8.370 nan 0.000 0.464 265 L N 0.954 122.156 121.223 -0.036 0.000 2.013 265 L HA -0.151 4.211 4.340 0.036 0.000 0.212 265 L C 2.270 179.134 176.870 -0.010 0.000 1.073 265 L CA 1.757 56.584 54.840 -0.021 0.000 0.753 265 L CB -0.710 41.322 42.059 -0.045 0.000 0.890 265 L HN 0.069 nan 8.230 nan 0.000 0.432 266 G N -1.889 106.902 108.800 -0.015 0.000 2.708 266 G HA2 -0.034 3.948 3.960 0.036 0.000 0.210 266 G HA3 -0.034 3.948 3.960 0.036 0.000 0.210 266 G C 1.290 176.172 174.900 -0.030 0.000 1.141 266 G CA 0.741 45.832 45.100 -0.016 0.000 0.788 266 G HN 0.363 nan 8.290 nan 0.000 0.531 267 V N -0.730 119.158 119.914 -0.045 0.000 2.908 267 V HA 0.119 4.260 4.120 0.036 0.000 0.240 267 V C 2.314 178.307 176.094 -0.168 0.000 1.117 267 V CA 0.797 63.018 62.300 -0.132 0.000 1.133 267 V CB 0.170 31.923 31.823 -0.116 0.000 0.857 267 V HN 0.164 nan 8.190 nan 0.000 0.478 268 E N 1.024 121.188 120.200 -0.059 0.000 2.110 268 E HA -0.028 4.344 4.350 0.036 0.000 0.193 268 E C 0.769 177.389 176.600 0.033 0.000 0.988 268 E CA 1.043 57.438 56.400 -0.010 0.000 0.804 268 E CB -0.017 29.730 29.700 0.079 0.000 0.745 268 E HN 0.802 nan 8.360 nan 0.000 0.458 269 I N -3.942 116.655 120.570 0.045 0.000 2.892 269 I HA 0.534 4.726 4.170 0.036 0.000 0.306 269 I C -2.514 173.617 176.117 0.023 0.000 1.078 269 I CA -3.074 58.278 61.300 0.086 0.000 1.032 269 I CB 2.252 40.311 38.000 0.099 0.000 1.229 269 I HN -0.329 nan 8.210 nan 0.000 0.435 270 P HA 0.037 nan 4.420 nan 0.000 0.262 270 P C 0.469 177.773 177.300 0.006 0.000 1.182 270 P CA 0.265 63.374 63.100 0.015 0.000 0.761 270 P CB 0.987 32.703 31.700 0.027 0.000 0.795 271 A N 4.931 127.752 122.820 0.001 0.000 1.917 271 A HA -0.242 4.100 4.320 0.036 0.000 0.219 271 A C 1.861 179.444 177.584 -0.001 0.000 1.182 271 A CA 1.864 53.900 52.037 -0.002 0.000 0.633 271 A CB -0.935 18.065 19.000 -0.001 0.000 0.819 271 A HN 0.672 nan 8.150 nan 0.000 0.448 272 E N 0.375 120.576 120.200 0.002 0.000 2.347 272 E HA -0.153 4.219 4.350 0.036 0.000 0.196 272 E C 1.392 177.991 176.600 -0.002 0.000 1.008 272 E CA 1.313 57.713 56.400 0.001 0.000 0.852 272 E CB -0.319 29.383 29.700 0.003 0.000 0.783 272 E HN 0.648 nan 8.360 nan 0.000 0.505 273 K N 0.624 121.023 120.400 -0.002 0.000 2.459 273 K HA 0.087 4.429 4.320 0.036 0.000 0.193 273 K C 1.928 178.518 176.600 -0.017 0.000 1.030 273 K CA 0.307 56.589 56.287 -0.008 0.000 1.026 273 K CB 0.335 32.832 32.500 -0.004 0.000 0.809 273 K HN -0.049 nan 8.250 nan 0.000 0.504 274 V N 0.627 120.532 119.914 -0.014 0.000 2.515 274 V HA -0.213 3.928 4.120 0.036 0.000 0.250 274 V C 2.072 178.155 176.094 -0.019 0.000 1.058 274 V CA 1.337 63.625 62.300 -0.020 0.000 1.064 274 V CB -0.207 31.605 31.823 -0.017 0.000 0.675 274 V HN 0.074 nan 8.190 nan 0.000 0.461 275 V N -0.326 119.581 119.914 -0.012 0.000 2.287 275 V HA -0.234 3.908 4.120 0.036 0.000 0.248 275 V C 2.397 178.484 176.094 -0.013 0.000 1.053 275 V CA 2.051 64.346 62.300 -0.009 0.000 1.027 275 V CB -0.482 31.339 31.823 -0.004 0.000 0.646 275 V HN 0.411 nan 8.190 nan 0.000 0.447 276 V N 0.082 119.986 119.914 -0.016 0.000 2.379 276 V HA -0.192 3.950 4.120 0.036 0.000 0.245 276 V C 2.712 178.790 176.094 -0.027 0.000 1.044 276 V CA 1.778 64.066 62.300 -0.021 0.000 1.036 276 V CB -1.043 30.767 31.823 -0.021 0.000 0.664 276 V HN 0.547 nan 8.190 nan 0.000 0.453 277 A N -0.608 122.192 122.820 -0.033 0.000 1.917 277 A HA -0.355 3.986 4.320 0.036 0.000 0.219 277 A C 2.257 179.819 177.584 -0.035 0.000 1.182 277 A CA 2.409 54.421 52.037 -0.042 0.000 0.633 277 A CB -0.602 18.368 19.000 -0.051 0.000 0.819 277 A HN 0.622 nan 8.150 nan 0.000 0.448 278 Q N -0.333 119.450 119.800 -0.029 0.000 2.084 278 Q HA -0.205 4.157 4.340 0.036 0.000 0.202 278 Q C 1.998 177.989 176.000 -0.015 0.000 0.978 278 Q CA 1.831 57.620 55.803 -0.023 0.000 0.844 278 Q CB -0.133 28.595 28.738 -0.018 0.000 0.898 278 Q HN 0.700 nan 8.270 nan 0.000 0.426 279 K N 0.135 120.527 120.400 -0.013 0.000 2.026 279 K HA -0.122 4.220 4.320 0.036 0.000 0.208 279 K C 2.127 178.718 176.600 -0.015 0.000 1.048 279 K CA 1.462 57.742 56.287 -0.012 0.000 0.929 279 K CB -0.119 32.372 32.500 -0.016 0.000 0.713 279 K HN 0.278 nan 8.250 nan 0.000 0.439 280 I N 1.278 121.835 120.570 -0.021 0.000 2.142 280 I HA -0.294 3.898 4.170 0.036 0.000 0.240 280 I C 2.261 178.366 176.117 -0.020 0.000 1.078 280 I CA 1.200 62.486 61.300 -0.023 0.000 1.343 280 I CB -0.271 37.711 38.000 -0.030 0.000 1.046 280 I HN 0.135 nan 8.210 nan 0.000 0.405 281 L N 0.323 121.532 121.223 -0.024 0.000 2.046 281 L HA -0.229 4.133 4.340 0.036 0.000 0.208 281 L C 2.543 179.405 176.870 -0.014 0.000 1.077 281 L CA 1.657 56.482 54.840 -0.025 0.000 0.747 281 L CB -0.572 41.465 42.059 -0.036 0.000 0.896 281 L HN 0.279 nan 8.230 nan 0.000 0.432 282 I N -0.819 119.748 120.570 -0.005 0.000 2.252 282 I HA -0.230 3.962 4.170 0.036 0.000 0.245 282 I C 2.650 178.788 176.117 0.036 0.000 1.102 282 I CA 0.970 62.280 61.300 0.017 0.000 1.385 282 I CB -0.180 37.838 38.000 0.030 0.000 1.064 282 I HN 0.149 nan 8.210 nan 0.000 0.414 283 S N 0.620 116.334 115.700 0.023 0.000 2.368 283 S HA -0.171 4.321 4.470 0.036 0.000 0.225 283 S C 1.964 176.576 174.600 0.021 0.000 1.030 283 S CA 1.282 59.498 58.200 0.028 0.000 0.999 283 S CB -0.155 63.043 63.200 -0.003 0.000 0.844 283 S HN 0.343 nan 8.310 nan 0.000 0.459 284 K N 0.254 120.656 120.400 0.004 0.000 2.057 284 K HA -0.070 4.272 4.320 0.036 0.000 0.207 284 K C 2.291 178.889 176.600 -0.003 0.000 1.049 284 K CA 1.356 57.641 56.287 -0.003 0.000 0.931 284 K CB -0.344 32.149 32.500 -0.012 0.000 0.714 284 K HN 0.344 nan 8.250 nan 0.000 0.440 285 C N 0.858 120.158 119.300 -0.001 0.000 2.435 285 C HA -0.045 4.437 4.460 0.036 0.000 0.279 285 C C 2.164 177.150 174.990 -0.005 0.000 1.321 285 C CA 0.623 59.637 59.018 -0.007 0.000 1.752 285 C CB -1.235 26.499 27.740 -0.010 0.000 1.959 285 C HN 0.526 nan 8.230 nan 0.000 0.500 286 N N 0.581 119.293 118.700 0.020 0.000 2.084 286 N HA -0.126 4.636 4.740 0.036 0.000 0.190 286 N C 1.573 177.072 175.510 -0.019 0.000 1.030 286 N CA 1.241 54.307 53.050 0.026 0.000 0.849 286 N CB -0.115 38.467 38.487 0.158 0.000 1.012 286 N HN 0.275 nan 8.380 nan 0.000 0.423 287 V N 1.110 121.023 119.914 -0.002 0.000 2.490 287 V HA -0.157 3.984 4.120 0.036 0.000 0.250 287 V C 2.092 178.163 176.094 -0.039 0.000 1.061 287 V CA 1.795 64.082 62.300 -0.022 0.000 1.064 287 V CB -0.606 31.215 31.823 -0.002 0.000 0.670 287 V HN 0.367 nan 8.190 nan 0.000 0.461 288 A N -0.776 122.027 122.820 -0.029 0.000 2.178 288 A HA 0.404 4.746 4.320 0.036 0.000 0.211 288 A C 1.910 179.473 177.584 -0.036 0.000 1.157 288 A CA 0.963 52.985 52.037 -0.025 0.000 0.780 288 A CB -0.276 18.715 19.000 -0.016 0.000 0.828 288 A HN 1.238 nan 8.150 nan 0.000 0.476 289 G N -0.496 108.269 108.800 -0.059 0.000 2.182 289 G HA2 -0.232 3.750 3.960 0.036 0.000 0.248 289 G HA3 -0.232 3.750 3.960 0.036 0.000 0.248 289 G C -0.062 174.816 174.900 -0.037 0.000 1.042 289 G CA 0.518 45.576 45.100 -0.069 0.000 0.775 289 G HN 0.559 nan 8.290 nan 0.000 0.501 290 K N 0.957 121.340 120.400 -0.029 0.000 2.221 290 K HA 0.497 4.838 4.320 0.036 0.000 0.258 290 K C -2.288 174.301 176.600 -0.019 0.000 0.944 290 K CA -2.177 54.100 56.287 -0.017 0.000 0.823 290 K CB 2.385 34.878 32.500 -0.012 0.000 1.113 290 K HN 0.009 nan 8.250 nan 0.000 0.431 291 P HA -0.056 nan 4.420 nan 0.000 0.266 291 P C -0.820 176.464 177.300 -0.027 0.000 1.195 291 P CA -0.148 62.944 63.100 -0.014 0.000 0.768 291 P CB 0.817 32.517 31.700 0.001 0.000 0.838 292 V N 4.808 124.704 119.914 -0.031 0.000 2.709 292 V HA 0.505 4.647 4.120 0.036 0.000 0.308 292 V C -0.609 175.450 176.094 -0.059 0.000 1.062 292 V CA -1.006 61.266 62.300 -0.047 0.000 0.901 292 V CB 1.811 33.618 31.823 -0.027 0.000 1.003 292 V HN 0.308 nan 8.190 nan 0.000 0.425 293 I N 5.933 126.442 120.570 -0.101 0.000 2.406 293 I HA 0.433 4.625 4.170 0.036 0.000 0.290 293 I C -0.214 175.842 176.117 -0.100 0.000 0.999 293 I CA -0.346 60.884 61.300 -0.117 0.000 1.124 293 I CB 1.648 39.515 38.000 -0.221 0.000 1.289 293 I HN 0.603 nan 8.210 nan 0.000 0.441 294 C N 6.171 125.432 119.300 -0.066 0.000 2.369 294 C HA 0.861 5.343 4.460 0.036 0.000 0.358 294 C C 0.414 175.371 174.990 -0.056 0.000 1.274 294 C CA -0.060 58.925 59.018 -0.055 0.000 1.935 294 C CB -0.373 27.347 27.740 -0.032 0.000 2.431 294 C HN 0.867 nan 8.230 nan 0.000 0.545 295 A N 4.322 127.108 122.820 -0.057 0.000 2.475 295 A HA 0.882 5.223 4.320 0.036 0.000 0.301 295 A C -0.287 177.279 177.584 -0.029 0.000 1.059 295 A CA -0.145 51.864 52.037 -0.046 0.000 0.710 295 A CB 1.111 20.069 19.000 -0.070 0.000 1.288 295 A HN 1.338 nan 8.150 nan 0.000 0.408 296 T N 1.296 115.843 114.554 -0.011 0.000 0.580 296 T HA -0.075 4.297 4.350 0.036 0.000 0.770 296 T C 0.078 174.778 174.700 -0.000 0.000 0.991 296 T CA 0.598 62.698 62.100 -0.001 0.000 4.056 296 T CB -1.293 67.573 68.868 -0.005 0.000 2.292 296 T HN 1.592 nan 8.240 nan 0.000 0.396 297 Q N 0.152 119.955 119.800 0.006 0.000 2.489 297 Q HA -0.259 4.102 4.340 0.036 0.000 0.259 297 Q C 1.545 177.543 176.000 -0.002 0.000 0.934 297 Q CA 1.452 57.258 55.803 0.004 0.000 1.131 297 Q CB -0.950 27.792 28.738 0.008 0.000 1.472 297 Q HN 0.816 nan 8.270 nan 0.000 0.560 298 M N -0.580 119.017 119.600 -0.004 0.000 2.067 298 M HA -0.123 4.379 4.480 0.036 0.000 0.260 298 M C 1.034 177.326 176.300 -0.013 0.000 1.069 298 M CA 1.592 56.887 55.300 -0.008 0.000 1.117 298 M CB 0.109 32.706 32.600 -0.006 0.000 1.334 298 M HN 0.252 nan 8.290 nan 0.000 0.407 299 L N -0.012 121.202 121.223 -0.014 0.000 3.100 299 L HA 0.139 4.501 4.340 0.036 0.000 0.259 299 L C 1.196 178.046 176.870 -0.034 0.000 1.316 299 L CA -0.427 54.396 54.840 -0.029 0.000 0.992 299 L CB 0.224 42.268 42.059 -0.025 0.000 1.390 299 L HN 0.121 nan 8.230 nan 0.000 0.550 300 E N 1.214 121.402 120.200 -0.021 0.000 2.097 300 E HA -0.248 4.124 4.350 0.036 0.000 0.196 300 E C 2.131 178.712 176.600 -0.032 0.000 1.000 300 E CA 2.215 58.603 56.400 -0.019 0.000 0.804 300 E CB 0.167 29.875 29.700 0.014 0.000 0.740 300 E HN 0.518 nan 8.360 nan 0.000 0.454 301 S N -0.387 115.320 115.700 0.013 0.000 2.453 301 S HA -0.089 4.403 4.470 0.036 0.000 0.231 301 S C 1.838 176.457 174.600 0.032 0.000 1.005 301 S CA 0.985 59.236 58.200 0.086 0.000 0.949 301 S CB -0.326 62.923 63.200 0.081 0.000 0.774 301 S HN 0.301 nan 8.310 nan 0.000 0.510 302 M N 1.841 121.420 119.600 -0.036 0.000 2.722 302 M HA 0.017 4.518 4.480 0.036 0.000 0.238 302 M C 1.376 177.666 176.300 -0.017 0.000 1.098 302 M CA 0.654 55.942 55.300 -0.019 0.000 1.062 302 M CB -0.826 31.745 32.600 -0.048 0.000 1.573 302 M HN 0.377 nan 8.290 nan 0.000 0.531 303 T N -0.567 113.858 114.554 -0.215 0.000 2.857 303 T HA -0.118 4.254 4.350 0.036 0.000 0.266 303 T C 1.096 175.552 174.700 -0.406 0.000 1.048 303 T CA 1.384 63.226 62.100 -0.431 0.000 1.139 303 T CB -0.160 68.206 68.868 -0.837 0.000 0.874 303 T HN 0.506 nan 8.240 nan 0.000 0.455 304 Y N 0.467 120.839 120.300 0.121 0.000 2.498 304 Y HA 0.399 4.971 4.550 0.037 0.000 0.259 304 Y C 0.918 176.982 175.900 0.273 0.000 1.086 304 Y CA -0.772 57.411 58.100 0.138 0.000 1.287 304 Y CB 0.148 38.652 38.460 0.073 0.000 1.146 304 Y HN 0.083 nan 8.280 nan 0.000 0.523 305 N N 2.146 121.044 118.700 0.330 0.000 2.319 305 N HA 0.190 4.952 4.740 0.036 0.000 0.305 305 N C -2.307 173.064 175.510 -0.232 0.000 1.103 305 N CA -1.900 51.220 53.050 0.117 0.000 0.815 305 N CB 2.023 40.534 38.487 0.040 0.000 1.288 305 N HN -0.206 nan 8.380 nan 0.000 0.493 306 P HA 0.056 nan 4.420 nan 0.000 0.245 306 P C -0.482 176.607 177.300 -0.352 0.000 1.206 306 P CA 0.727 63.309 63.100 -0.864 0.000 0.781 306 P CB 0.629 31.796 31.700 -0.889 0.000 0.994 307 R N 0.259 120.579 120.500 -0.300 0.000 2.673 307 R HA 0.499 4.860 4.340 0.036 0.000 0.281 307 R C -2.638 173.444 176.300 -0.364 0.000 0.991 307 R CA -2.047 53.823 56.100 -0.383 0.000 0.896 307 R CB 2.089 32.261 30.300 -0.213 0.000 1.201 307 R HN -0.035 nan 8.270 nan 0.000 0.457 308 P HA 0.146 nan 4.420 nan 0.000 0.284 308 P C -0.489 176.699 177.300 -0.187 0.000 1.292 308 P CA -0.479 62.443 63.100 -0.295 0.000 0.800 308 P CB 0.626 32.128 31.700 -0.330 0.000 1.188 309 T N -2.054 112.435 114.554 -0.109 0.000 2.847 309 T HA 0.273 4.644 4.350 0.036 0.000 0.279 309 T C 1.420 176.086 174.700 -0.057 0.000 0.984 309 T CA -0.627 61.433 62.100 -0.067 0.000 0.988 309 T CB 0.506 69.353 68.868 -0.035 0.000 1.040 309 T HN 0.101 nan 8.240 nan 0.000 0.528 310 R N 0.839 121.317 120.500 -0.035 0.000 2.091 310 R HA -0.001 4.361 4.340 0.036 0.000 0.238 310 R C 2.615 178.907 176.300 -0.013 0.000 1.136 310 R CA 1.731 57.818 56.100 -0.021 0.000 0.959 310 R CB -1.886 28.407 30.300 -0.011 0.000 0.856 310 R HN 0.859 nan 8.270 nan 0.000 0.437 311 A N 1.031 123.843 122.820 -0.012 0.000 1.968 311 A HA -0.115 4.227 4.320 0.036 0.000 0.217 311 A C 2.018 179.597 177.584 -0.009 0.000 1.169 311 A CA 1.172 53.206 52.037 -0.005 0.000 0.638 311 A CB -0.238 18.759 19.000 -0.004 0.000 0.812 311 A HN 0.373 nan 8.150 nan 0.000 0.446 312 E N -0.368 119.819 120.200 -0.021 0.000 2.106 312 E HA -0.100 4.272 4.350 0.036 0.000 0.192 312 E C 1.923 178.509 176.600 -0.024 0.000 0.984 312 E CA 1.107 57.491 56.400 -0.026 0.000 0.806 312 E CB -0.236 29.439 29.700 -0.042 0.000 0.750 312 E HN 0.357 nan 8.360 nan 0.000 0.458 313 V N 1.519 121.417 119.914 -0.027 0.000 2.287 313 V HA -0.292 3.850 4.120 0.036 0.000 0.248 313 V C 2.557 178.653 176.094 0.003 0.000 1.053 313 V CA 2.163 64.459 62.300 -0.007 0.000 1.027 313 V CB -0.579 31.245 31.823 0.001 0.000 0.646 313 V HN 0.399 nan 8.190 nan 0.000 0.447 314 S N -0.369 115.339 115.700 0.012 0.000 2.402 314 S HA -0.234 4.258 4.470 0.036 0.000 0.229 314 S C 1.769 176.383 174.600 0.024 0.000 1.021 314 S CA 1.565 59.785 58.200 0.033 0.000 0.974 314 S CB -0.502 62.724 63.200 0.043 0.000 0.800 314 S HN 0.615 nan 8.310 nan 0.000 0.484 315 D N 1.591 121.996 120.400 0.008 0.000 2.092 315 D HA -0.108 4.553 4.640 0.036 0.000 0.193 315 D C 1.862 178.153 176.300 -0.016 0.000 0.994 315 D CA 1.622 55.623 54.000 0.002 0.000 0.828 315 D CB -0.446 40.352 40.800 -0.003 0.000 0.963 315 D HN 0.304 nan 8.370 nan 0.000 0.450 316 V N 0.679 120.578 119.914 -0.026 0.000 2.343 316 V HA -0.188 3.953 4.120 0.036 0.000 0.247 316 V C 2.551 178.582 176.094 -0.105 0.000 1.051 316 V CA 1.776 64.049 62.300 -0.046 0.000 1.036 316 V CB -0.960 30.847 31.823 -0.027 0.000 0.654 316 V HN 0.326 nan 8.190 nan 0.000 0.451 317 A N 0.384 123.125 122.820 -0.131 0.000 1.898 317 A HA -0.195 4.147 4.320 0.036 0.000 0.216 317 A C 2.067 179.392 177.584 -0.433 0.000 1.181 317 A CA 1.819 53.661 52.037 -0.325 0.000 0.620 317 A CB -0.623 18.249 19.000 -0.214 0.000 0.819 317 A HN 0.574 nan 8.150 nan 0.000 0.442 318 N N 0.359 119.014 118.700 -0.075 0.000 2.381 318 N HA -0.062 4.700 4.740 0.036 0.000 0.182 318 N C 1.797 177.335 175.510 0.047 0.000 1.025 318 N CA 1.212 54.331 53.050 0.116 0.000 0.888 318 N CB -0.358 38.221 38.487 0.154 0.000 0.965 318 N HN 0.498 nan 8.380 nan 0.000 0.438 319 A N 0.700 123.504 122.820 -0.027 0.000 1.898 319 A HA -0.047 4.295 4.320 0.036 0.000 0.216 319 A C 2.503 180.078 177.584 -0.015 0.000 1.181 319 A CA 1.009 53.038 52.037 -0.013 0.000 0.620 319 A CB -0.667 18.318 19.000 -0.025 0.000 0.819 319 A HN 0.076 nan 8.150 nan 0.000 0.442 320 V N -0.744 119.110 119.914 -0.100 0.000 2.295 320 V HA -0.245 3.897 4.120 0.036 0.000 0.246 320 V C 2.356 178.463 176.094 0.021 0.000 1.049 320 V CA 2.088 64.333 62.300 -0.091 0.000 1.024 320 V CB -1.061 30.631 31.823 -0.217 0.000 0.648 320 V HN 0.535 nan 8.190 nan 0.000 0.447 321 F N 0.986 120.974 119.950 0.063 0.000 2.126 321 F HA -0.178 4.370 4.527 0.036 0.000 0.299 321 F C 2.250 178.055 175.800 0.009 0.000 1.096 321 F CA 1.496 59.521 58.000 0.042 0.000 1.255 321 F CB -1.501 37.509 39.000 0.016 0.000 0.997 321 F HN 0.246 nan 8.300 nan 0.000 0.479 322 N N -0.762 118.050 118.700 0.186 0.000 2.258 322 N HA -0.084 4.678 4.740 0.036 0.000 0.187 322 N C 1.428 176.999 175.510 0.103 0.000 1.012 322 N CA 0.897 54.001 53.050 0.090 0.000 0.870 322 N CB -0.282 38.244 38.487 0.065 0.000 0.977 322 N HN 0.443 nan 8.380 nan 0.000 0.434 323 G N -0.548 108.379 108.800 0.212 0.000 2.159 323 G HA2 -0.137 3.845 3.960 0.036 0.000 0.170 323 G HA3 -0.137 3.845 3.960 0.036 0.000 0.170 323 G C -0.035 174.994 174.900 0.215 0.000 1.007 323 G CA -0.106 45.237 45.100 0.405 0.000 0.672 323 G HN 0.483 nan 8.290 nan 0.000 0.507 324 A N 0.020 122.910 122.820 0.115 0.000 2.440 324 A HA 0.587 4.929 4.320 0.036 0.000 0.251 324 A C 1.005 178.610 177.584 0.035 0.000 1.089 324 A CA 1.033 53.100 52.037 0.051 0.000 0.779 324 A CB 0.280 19.291 19.000 0.018 0.000 1.022 324 A HN 0.275 nan 8.150 nan 0.000 0.492 325 D N 0.211 120.619 120.400 0.013 0.000 2.123 325 D HA 0.031 4.692 4.640 0.036 0.000 0.200 325 D C 0.094 176.398 176.300 0.007 0.000 0.976 325 D CA 1.445 55.448 54.000 0.005 0.000 0.831 325 D CB 0.063 40.861 40.800 -0.002 0.000 0.974 325 D HN 0.553 nan 8.370 nan 0.000 0.469 326 C N 0.138 119.436 119.300 -0.003 0.000 2.707 326 C HA 0.716 5.198 4.460 0.036 0.000 0.313 326 C C -0.370 174.612 174.990 -0.013 0.000 1.209 326 C CA -1.178 57.840 59.018 -0.001 0.000 1.635 326 C CB 1.554 29.294 27.740 -0.001 0.000 2.206 326 C HN 0.127 nan 8.230 nan 0.000 0.485 327 V N 0.633 120.545 119.914 -0.003 0.000 2.680 327 V HA 0.750 4.892 4.120 0.036 0.000 0.309 327 V C -0.613 175.485 176.094 0.008 0.000 1.052 327 V CA -0.630 61.666 62.300 -0.007 0.000 0.908 327 V CB 1.664 33.482 31.823 -0.008 0.000 1.001 327 V HN 0.999 nan 8.190 nan 0.000 0.431 328 M N 4.114 123.715 119.600 0.003 0.000 2.528 328 M HA 0.709 5.211 4.480 0.036 0.000 0.321 328 M C -1.875 174.442 176.300 0.029 0.000 1.153 328 M CA -0.771 54.543 55.300 0.023 0.000 0.951 328 M CB 2.051 34.657 32.600 0.010 0.000 1.705 328 M HN 0.755 nan 8.290 nan 0.000 0.451 329 L N 2.727 123.978 121.223 0.047 0.000 2.333 329 L HA 0.458 4.819 4.340 0.036 0.000 0.280 329 L C -0.042 176.861 176.870 0.055 0.000 1.004 329 L CA -0.312 54.554 54.840 0.042 0.000 0.820 329 L CB 2.061 44.147 42.059 0.045 0.000 1.247 329 L HN 0.824 nan 8.230 nan 0.000 0.416 330 S N 1.434 117.160 115.700 0.044 0.000 2.836 330 S HA 0.129 4.621 4.470 0.036 0.000 0.164 330 S C 1.625 176.250 174.600 0.041 0.000 0.714 330 S CA 0.466 58.701 58.200 0.058 0.000 0.906 330 S CB -0.179 63.056 63.200 0.057 0.000 0.702 330 S HN 0.873 nan 8.310 nan 0.000 0.571 331 G N 1.067 109.877 108.800 0.018 0.000 2.448 331 G HA2 -0.156 3.825 3.960 0.036 0.000 0.219 331 G HA3 -0.156 3.825 3.960 0.036 0.000 0.219 331 G C 1.041 175.913 174.900 -0.046 0.000 1.127 331 G CA 0.940 46.030 45.100 -0.016 0.000 0.766 331 G HN 0.507 nan 8.290 nan 0.000 0.552 332 E N 0.276 120.450 120.200 -0.043 0.000 2.097 332 E HA -0.141 4.231 4.350 0.036 0.000 0.196 332 E C 2.769 179.359 176.600 -0.016 0.000 1.000 332 E CA 1.980 58.351 56.400 -0.049 0.000 0.804 332 E CB -0.290 29.396 29.700 -0.022 0.000 0.740 332 E HN 0.604 nan 8.360 nan 0.000 0.454 333 T N -2.776 111.784 114.554 0.011 0.000 3.023 333 T HA 0.372 4.744 4.350 0.036 0.000 0.249 333 T C 1.957 176.675 174.700 0.030 0.000 1.050 333 T CA 0.267 62.383 62.100 0.027 0.000 1.088 333 T CB 0.132 69.028 68.868 0.047 0.000 0.946 333 T HN 0.150 nan 8.240 nan 0.000 0.480 334 A N 3.203 126.041 122.820 0.031 0.000 1.873 334 A HA 0.053 4.395 4.320 0.036 0.000 0.215 334 A C 2.132 179.724 177.584 0.013 0.000 1.186 334 A CA 1.569 53.630 52.037 0.041 0.000 0.616 334 A CB -0.331 18.695 19.000 0.043 0.000 0.823 334 A HN 0.682 nan 8.150 nan 0.000 0.442 335 K N -1.320 119.069 120.400 -0.019 0.000 2.562 335 K HA 0.291 4.633 4.320 0.036 0.000 0.201 335 K C 0.545 177.108 176.600 -0.062 0.000 1.131 335 K CA 0.281 56.546 56.287 -0.036 0.000 1.059 335 K CB 0.080 32.553 32.500 -0.045 0.000 0.913 335 K HN 0.266 nan 8.250 nan 0.000 0.563 336 G N 1.343 110.099 108.800 -0.074 0.000 2.562 336 G HA2 0.153 4.135 3.960 0.036 0.000 0.275 336 G HA3 0.153 4.135 3.960 0.036 0.000 0.275 336 G C -0.067 174.761 174.900 -0.120 0.000 1.196 336 G CA -0.602 44.430 45.100 -0.114 0.000 0.908 336 G HN 0.153 nan 8.290 nan 0.000 0.524 337 K N -1.022 119.269 120.400 -0.182 0.000 2.361 337 K HA 0.091 4.432 4.320 0.036 0.000 0.196 337 K C -0.362 175.874 176.600 -0.606 0.000 1.039 337 K CA 0.708 56.758 56.287 -0.395 0.000 1.001 337 K CB 0.270 32.464 32.500 -0.510 0.000 0.795 337 K HN 0.482 nan 8.250 nan 0.000 0.495 338 Y N 0.214 120.509 120.300 -0.008 0.000 2.473 338 Y HA 0.186 4.757 4.550 0.036 0.000 0.345 338 Y C -2.020 173.887 175.900 0.011 0.000 0.932 338 Y CA -2.460 55.646 58.100 0.009 0.000 1.124 338 Y CB 0.679 39.148 38.460 0.016 0.000 1.162 338 Y HN -0.008 nan 8.280 nan 0.000 0.629 339 P HA -0.176 nan 4.420 nan 0.000 0.215 339 P C 0.840 178.193 177.300 0.089 0.000 1.153 339 P CA 1.650 64.792 63.100 0.070 0.000 0.853 339 P CB 0.618 32.340 31.700 0.038 0.000 0.788 340 N N -0.055 118.704 118.700 0.098 0.000 2.216 340 N HA -0.099 4.663 4.740 0.036 0.000 0.183 340 N C 1.754 177.326 175.510 0.103 0.000 1.017 340 N CA 1.072 54.174 53.050 0.088 0.000 0.861 340 N CB -0.541 37.991 38.487 0.076 0.000 0.986 340 N HN 0.231 nan 8.380 nan 0.000 0.428 341 E N 0.566 120.853 120.200 0.145 0.000 2.072 341 E HA -0.052 4.320 4.350 0.036 0.000 0.190 341 E C 1.954 178.667 176.600 0.188 0.000 0.982 341 E CA 0.295 56.789 56.400 0.157 0.000 0.803 341 E CB -0.427 29.365 29.700 0.153 0.000 0.755 341 E HN 0.003 nan 8.360 nan 0.000 0.453 342 V N 0.287 120.295 119.914 0.158 0.000 2.332 342 V HA -0.239 3.903 4.120 0.036 0.000 0.248 342 V C 1.970 178.136 176.094 0.120 0.000 1.055 342 V CA 1.641 64.017 62.300 0.127 0.000 1.038 342 V CB -0.117 31.754 31.823 0.079 0.000 0.651 342 V HN 0.155 nan 8.190 nan 0.000 0.450 343 V N -0.546 119.426 119.914 0.096 0.000 2.515 343 V HA -0.253 3.888 4.120 0.036 0.000 0.250 343 V C 2.371 178.506 176.094 0.067 0.000 1.058 343 V CA 2.174 64.518 62.300 0.075 0.000 1.064 343 V CB -0.666 31.194 31.823 0.062 0.000 0.675 343 V HN 0.597 nan 8.190 nan 0.000 0.461 344 Q N -1.475 118.366 119.800 0.067 0.000 2.083 344 Q HA -0.143 4.219 4.340 0.036 0.000 0.198 344 Q C 2.183 178.172 176.000 -0.019 0.000 0.969 344 Q CA 1.645 57.456 55.803 0.012 0.000 0.838 344 Q CB -0.169 28.560 28.738 -0.014 0.000 0.900 344 Q HN 0.673 nan 8.270 nan 0.000 0.436 345 Y N 0.402 120.700 120.300 -0.004 0.000 2.145 345 Y HA -0.251 4.320 4.550 0.036 0.000 0.286 345 Y C 2.334 178.224 175.900 -0.016 0.000 1.145 345 Y CA 1.662 59.754 58.100 -0.014 0.000 1.148 345 Y CB -0.128 38.320 38.460 -0.020 0.000 0.981 345 Y HN 0.123 nan 8.280 nan 0.000 0.507 346 M N -0.683 119.014 119.600 0.161 0.000 2.080 346 M HA -0.259 4.243 4.480 0.036 0.000 0.260 346 M C 2.304 178.628 176.300 0.038 0.000 1.068 346 M CA 2.151 57.500 55.300 0.082 0.000 1.109 346 M CB -0.237 32.399 32.600 0.060 0.000 1.342 346 M HN 0.264 nan 8.290 nan 0.000 0.405 347 A N 0.148 122.984 122.820 0.027 0.000 1.877 347 A HA -0.227 4.115 4.320 0.036 0.000 0.216 347 A C 2.176 179.749 177.584 -0.019 0.000 1.186 347 A CA 2.018 54.057 52.037 0.004 0.000 0.620 347 A CB -0.817 18.186 19.000 0.006 0.000 0.822 347 A HN 0.607 nan 8.150 nan 0.000 0.443 348 R N -0.453 120.024 120.500 -0.038 0.000 2.073 348 R HA -0.098 4.264 4.340 0.036 0.000 0.234 348 R C 1.965 178.244 176.300 -0.036 0.000 1.134 348 R CA 1.811 57.871 56.100 -0.066 0.000 0.952 348 R CB -0.409 29.798 30.300 -0.154 0.000 0.850 348 R HN 0.593 nan 8.270 nan 0.000 0.433 349 I N -0.245 120.326 120.570 0.001 0.000 2.286 349 I HA -0.334 3.858 4.170 0.036 0.000 0.248 349 I C 2.417 178.499 176.117 -0.058 0.000 1.115 349 I CA 0.824 62.121 61.300 -0.004 0.000 1.392 349 I CB -0.264 37.752 38.000 0.027 0.000 1.065 349 I HN 0.295 nan 8.210 nan 0.000 0.418 350 C N 0.322 119.590 119.300 -0.054 0.000 2.440 350 C HA -0.113 4.368 4.460 0.036 0.000 0.278 350 C C 2.736 177.676 174.990 -0.083 0.000 1.295 350 C CA 0.552 59.523 59.018 -0.078 0.000 1.738 350 C CB -0.825 26.887 27.740 -0.047 0.000 1.987 350 C HN 0.487 nan 8.230 nan 0.000 0.492 351 L N 0.632 121.815 121.223 -0.067 0.000 2.072 351 L HA -0.116 4.245 4.340 0.036 0.000 0.205 351 L C 2.693 179.527 176.870 -0.060 0.000 1.079 351 L CA 1.755 56.550 54.840 -0.075 0.000 0.752 351 L CB -0.536 41.486 42.059 -0.063 0.000 0.906 351 L HN 0.336 nan 8.230 nan 0.000 0.436 352 E N 0.386 120.559 120.200 -0.045 0.000 2.017 352 E HA -0.216 4.156 4.350 0.036 0.000 0.193 352 E C 2.034 178.637 176.600 0.004 0.000 0.997 352 E CA 1.832 58.222 56.400 -0.017 0.000 0.804 352 E CB -0.209 29.485 29.700 -0.010 0.000 0.757 352 E HN 0.403 nan 8.360 nan 0.000 0.448 353 A N 0.670 123.450 122.820 -0.066 0.000 1.940 353 A HA -0.287 4.054 4.320 0.036 0.000 0.219 353 A C 2.253 179.844 177.584 0.012 0.000 1.176 353 A CA 1.971 53.917 52.037 -0.152 0.000 0.631 353 A CB -0.824 17.776 19.000 -0.666 0.000 0.814 353 A HN 0.494 nan 8.150 nan 0.000 0.446 354 Q N 0.391 120.174 119.800 -0.029 0.000 2.112 354 Q HA -0.224 4.138 4.340 0.036 0.000 0.206 354 Q C 2.222 178.270 176.000 0.080 0.000 0.987 354 Q CA 2.466 58.281 55.803 0.019 0.000 0.858 354 Q CB -0.249 28.443 28.738 -0.076 0.000 0.905 354 Q HN 0.793 nan 8.270 nan 0.000 0.420 355 S N -0.719 115.017 115.700 0.060 0.000 2.419 355 S HA -0.041 4.450 4.470 0.036 0.000 0.233 355 S C 1.789 176.489 174.600 0.166 0.000 1.016 355 S CA 0.884 59.136 58.200 0.086 0.000 0.974 355 S CB -0.118 63.112 63.200 0.051 0.000 0.786 355 S HN 0.460 nan 8.310 nan 0.000 0.492 356 A N 0.311 123.277 122.820 0.244 0.000 2.195 356 A HA 0.491 4.833 4.320 0.036 0.000 0.210 356 A C 0.719 178.548 177.584 0.409 0.000 1.165 356 A CA -0.280 51.941 52.037 0.307 0.000 0.806 356 A CB -0.320 18.877 19.000 0.327 0.000 0.847 356 A HN 0.516 nan 8.150 nan 0.000 0.482 357 L N 0.926 122.407 121.223 0.430 0.000 2.410 357 L HA 0.214 4.576 4.340 0.036 0.000 0.273 357 L C -0.015 177.022 176.870 0.279 0.000 1.152 357 L CA -0.089 54.988 54.840 0.395 0.000 0.855 357 L CB 0.107 42.392 42.059 0.377 0.000 1.129 357 L HN 0.213 nan 8.230 nan 0.000 0.463 358 N N 3.116 121.897 118.700 0.136 0.000 2.719 358 N HA 0.061 4.823 4.740 0.036 0.000 0.243 358 N C 0.559 176.192 175.510 0.204 0.000 1.104 358 N CA 0.008 53.060 53.050 0.004 0.000 0.981 358 N CB 0.402 38.645 38.487 -0.406 0.000 1.290 358 N HN 0.664 nan 8.380 nan 0.000 0.513 359 E N 0.885 121.277 120.200 0.319 0.000 2.150 359 E HA -0.191 4.181 4.350 0.036 0.000 0.193 359 E C 0.890 177.755 176.600 0.442 0.000 0.985 359 E CA 0.951 57.601 56.400 0.417 0.000 0.814 359 E CB -0.119 29.814 29.700 0.388 0.000 0.752 359 E HN 0.585 nan 8.360 nan 0.000 0.466 360 Y N 0.664 121.088 120.300 0.207 0.000 2.181 360 Y HA -0.236 4.336 4.550 0.037 0.000 0.288 360 Y C 2.041 177.949 175.900 0.012 0.000 1.146 360 Y CA 1.147 59.178 58.100 -0.114 0.000 1.164 360 Y CB -0.277 38.058 38.460 -0.208 0.000 0.982 360 Y HN -0.128 nan 8.280 nan 0.000 0.515 361 V N -0.289 119.631 119.914 0.010 0.000 2.358 361 V HA -0.284 3.858 4.120 0.036 0.000 0.246 361 V C 2.237 178.321 176.094 -0.017 0.000 1.047 361 V CA 1.967 64.212 62.300 -0.092 0.000 1.035 361 V CB -0.954 30.823 31.823 -0.078 0.000 0.658 361 V HN 0.488 nan 8.190 nan 0.000 0.452 362 F N -0.066 119.865 119.950 -0.031 0.000 2.065 362 F HA -0.340 4.208 4.527 0.035 0.000 0.298 362 F C 2.298 178.117 175.800 0.031 0.000 1.112 362 F CA 2.314 60.323 58.000 0.015 0.000 1.212 362 F CB -0.274 38.777 39.000 0.085 0.000 0.975 362 F HN 0.277 nan 8.300 nan 0.000 0.476 363 F N 1.578 121.620 119.950 0.154 0.000 2.069 363 F HA -0.292 4.256 4.527 0.035 0.000 0.298 363 F C 2.231 178.017 175.800 -0.023 0.000 1.113 363 F CA 2.076 60.106 58.000 0.051 0.000 1.214 363 F CB -1.212 37.779 39.000 -0.015 0.000 0.978 363 F HN -0.055 nan 8.300 nan 0.000 0.474 364 N N 0.114 118.444 118.700 -0.616 0.000 2.223 364 N HA -0.146 4.616 4.740 0.036 0.000 0.185 364 N C 1.994 177.305 175.510 -0.332 0.000 1.016 364 N CA 1.486 54.125 53.050 -0.685 0.000 0.863 364 N CB -0.265 37.843 38.487 -0.631 0.000 0.983 364 N HN 0.330 nan 8.380 nan 0.000 0.429 365 S N 1.193 116.790 115.700 -0.171 0.000 2.368 365 S HA 0.027 4.518 4.470 0.036 0.000 0.224 365 S C 2.131 176.711 174.600 -0.034 0.000 1.029 365 S CA 0.515 58.664 58.200 -0.086 0.000 0.988 365 S CB -0.046 63.116 63.200 -0.062 0.000 0.838 365 S HN 0.241 nan 8.310 nan 0.000 0.462 366 I N 1.450 122.039 120.570 0.031 0.000 2.179 366 I HA -0.206 3.986 4.170 0.036 0.000 0.242 366 I C 2.564 178.697 176.117 0.028 0.000 1.088 366 I CA 1.175 62.491 61.300 0.025 0.000 1.357 366 I CB -0.240 37.756 38.000 -0.007 0.000 1.051 366 I HN 0.183 nan 8.210 nan 0.000 0.409 367 K N 0.805 121.228 120.400 0.039 0.000 2.044 367 K HA -0.258 4.084 4.320 0.036 0.000 0.210 367 K C 2.173 178.764 176.600 -0.015 0.000 1.049 367 K CA 1.689 58.010 56.287 0.057 0.000 0.927 367 K CB -0.150 32.236 32.500 -0.191 0.000 0.713 367 K HN 0.082 nan 8.250 nan 0.000 0.443 368 K N 0.697 121.052 120.400 -0.075 0.000 2.209 368 K HA -0.053 4.289 4.320 0.036 0.000 0.204 368 K C 1.664 178.247 176.600 -0.028 0.000 1.048 368 K CA 0.836 57.084 56.287 -0.064 0.000 0.940 368 K CB 0.081 32.532 32.500 -0.082 0.000 0.729 368 K HN 0.105 nan 8.250 nan 0.000 0.451 369 L N 0.742 121.959 121.223 -0.010 0.000 2.592 369 L HA 0.059 4.421 4.340 0.036 0.000 0.227 369 L C 0.012 176.900 176.870 0.030 0.000 1.127 369 L CA -0.215 54.627 54.840 0.005 0.000 0.884 369 L CB 0.109 42.167 42.059 -0.001 0.000 1.065 369 L HN 0.090 nan 8.230 nan 0.000 0.457 370 Q N 0.162 119.989 119.800 0.045 0.000 2.261 370 Q HA 0.115 4.477 4.340 0.036 0.000 0.252 370 Q C -0.160 175.886 176.000 0.077 0.000 0.915 370 Q CA -0.068 55.781 55.803 0.077 0.000 0.915 370 Q CB 0.880 29.685 28.738 0.112 0.000 1.204 370 Q HN 0.156 nan 8.270 nan 0.000 0.421 371 H N 3.232 122.309 119.070 0.012 0.000 2.886 371 H HA 0.153 4.731 4.556 0.037 0.000 0.329 371 H C -0.611 174.719 175.328 0.005 0.000 1.044 371 H CA 0.154 56.204 56.048 0.004 0.000 1.456 371 H CB 0.378 30.140 29.762 0.000 0.000 1.464 371 H HN 0.478 nan 8.280 nan 0.000 0.573 372 I N 8.082 128.316 120.570 -0.561 0.000 2.392 372 I HA 0.199 4.391 4.170 0.036 0.000 0.295 372 I C -1.844 173.900 176.117 -0.622 0.000 0.985 372 I CA -2.042 59.012 61.300 -0.409 0.000 1.221 372 I CB 1.695 39.556 38.000 -0.231 0.000 1.366 372 I HN 0.525 nan 8.210 nan 0.000 0.467 373 P HA 0.257 nan 4.420 nan 0.000 0.279 373 P C -0.809 176.464 177.300 -0.045 0.000 1.239 373 P CA -0.391 62.641 63.100 -0.114 0.000 0.789 373 P CB 0.736 32.405 31.700 -0.052 0.000 0.933 374 M N 0.991 120.573 119.600 -0.030 0.000 2.241 374 M HA 0.175 4.677 4.480 0.036 0.000 0.335 374 M C 1.147 177.443 176.300 -0.006 0.000 1.122 374 M CA -0.268 55.038 55.300 0.009 0.000 1.164 374 M CB 0.204 32.813 32.600 0.014 0.000 1.459 374 M HN 0.379 nan 8.290 nan 0.000 0.461 375 S N 1.219 116.914 115.700 -0.009 0.000 2.580 375 S HA 0.262 4.754 4.470 0.036 0.000 0.266 375 S C 1.101 175.659 174.600 -0.070 0.000 1.354 375 S CA -0.309 57.855 58.200 -0.059 0.000 1.008 375 S CB 0.790 63.935 63.200 -0.092 0.000 0.898 375 S HN 0.757 nan 8.310 nan 0.000 0.555 376 A N 1.655 124.407 122.820 -0.113 0.000 1.908 376 A HA -0.180 4.162 4.320 0.036 0.000 0.218 376 A C 1.896 179.464 177.584 -0.027 0.000 1.181 376 A CA 1.843 53.843 52.037 -0.062 0.000 0.627 376 A CB -1.271 17.709 19.000 -0.035 0.000 0.818 376 A HN 0.997 nan 8.150 nan 0.000 0.445 377 D N -0.133 120.212 120.400 -0.092 0.000 2.117 377 D HA -0.215 4.447 4.640 0.036 0.000 0.197 377 D C 1.710 178.034 176.300 0.039 0.000 0.987 377 D CA 1.575 55.596 54.000 0.034 0.000 0.829 377 D CB -0.822 39.986 40.800 0.013 0.000 0.961 377 D HN 0.656 nan 8.370 nan 0.000 0.460 378 E N 0.602 120.814 120.200 0.020 0.000 2.106 378 E HA -0.073 4.299 4.350 0.036 0.000 0.192 378 E C 2.087 178.682 176.600 -0.009 0.000 0.984 378 E CA 1.171 57.609 56.400 0.063 0.000 0.806 378 E CB -0.221 29.538 29.700 0.097 0.000 0.750 378 E HN 0.297 nan 8.360 nan 0.000 0.458 379 A N 0.287 123.091 122.820 -0.026 0.000 1.933 379 A HA -0.119 4.223 4.320 0.036 0.000 0.218 379 A C 2.400 179.944 177.584 -0.067 0.000 1.175 379 A CA 1.321 53.322 52.037 -0.059 0.000 0.628 379 A CB -0.642 18.336 19.000 -0.037 0.000 0.814 379 A HN 0.229 nan 8.150 nan 0.000 0.444 380 V N -0.843 119.054 119.914 -0.028 0.000 2.332 380 V HA -0.335 3.807 4.120 0.036 0.000 0.248 380 V C 2.655 178.719 176.094 -0.049 0.000 1.055 380 V CA 2.169 64.455 62.300 -0.023 0.000 1.038 380 V CB -0.935 30.901 31.823 0.021 0.000 0.651 380 V HN 0.730 nan 8.190 nan 0.000 0.450 381 C N -0.887 118.386 119.300 -0.046 0.000 2.453 381 C HA -0.115 4.367 4.460 0.036 0.000 0.277 381 C C 3.279 178.148 174.990 -0.202 0.000 1.262 381 C CA 1.403 60.391 59.018 -0.050 0.000 1.718 381 C CB -0.866 26.914 27.740 0.067 0.000 2.031 381 C HN 0.663 nan 8.230 nan 0.000 0.480 382 S N 0.564 115.985 115.700 -0.465 0.000 2.359 382 S HA -0.164 4.327 4.470 0.036 0.000 0.224 382 S C 1.944 176.423 174.600 -0.202 0.000 1.035 382 S CA 2.289 60.043 58.200 -0.743 0.000 1.018 382 S CB -0.321 62.391 63.200 -0.814 0.000 0.876 382 S HN 0.600 nan 8.310 nan 0.000 0.448 383 S N 0.759 116.385 115.700 -0.124 0.000 2.461 383 S HA 0.272 4.763 4.470 0.036 0.000 0.228 383 S C 2.048 176.628 174.600 -0.033 0.000 1.005 383 S CA 0.695 58.876 58.200 -0.031 0.000 0.942 383 S CB -0.368 62.813 63.200 -0.032 0.000 0.776 383 S HN 0.696 nan 8.310 nan 0.000 0.514 384 A N 0.926 123.705 122.820 -0.068 0.000 1.929 384 A HA 0.016 4.358 4.320 0.036 0.000 0.216 384 A C 2.208 179.739 177.584 -0.090 0.000 1.176 384 A CA 1.075 53.070 52.037 -0.070 0.000 0.628 384 A CB -0.634 18.326 19.000 -0.067 0.000 0.816 384 A HN 0.346 nan 8.150 nan 0.000 0.444 385 V N 0.883 120.717 119.914 -0.133 0.000 2.358 385 V HA -0.250 3.892 4.120 0.036 0.000 0.246 385 V C 2.413 178.381 176.094 -0.211 0.000 1.047 385 V CA 2.206 64.357 62.300 -0.248 0.000 1.035 385 V CB -1.126 30.452 31.823 -0.409 0.000 0.658 385 V HN 0.758 nan 8.190 nan 0.000 0.452 386 N N 0.488 119.142 118.700 -0.076 0.000 2.094 386 N HA -0.200 4.562 4.740 0.036 0.000 0.191 386 N C 1.904 177.499 175.510 0.141 0.000 1.023 386 N CA 2.069 55.230 53.050 0.184 0.000 0.857 386 N CB -0.262 38.391 38.487 0.276 0.000 1.013 386 N HN 0.359 nan 8.380 nan 0.000 0.426 387 S N -1.016 114.706 115.700 0.038 0.000 2.382 387 S HA -0.054 4.437 4.470 0.036 0.000 0.228 387 S C 1.969 176.554 174.600 -0.025 0.000 1.027 387 S CA 0.858 59.055 58.200 -0.005 0.000 0.991 387 S CB -0.264 62.904 63.200 -0.053 0.000 0.823 387 S HN 0.209 nan 8.310 nan 0.000 0.469 388 V N 0.582 120.456 119.914 -0.065 0.000 2.233 388 V HA -0.222 3.920 4.120 0.036 0.000 0.247 388 V C 1.913 177.936 176.094 -0.120 0.000 1.050 388 V CA 1.822 64.039 62.300 -0.139 0.000 1.010 388 V CB -0.825 30.834 31.823 -0.274 0.000 0.637 388 V HN 0.487 nan 8.190 nan 0.000 0.444 389 Y N 0.509 120.795 120.300 -0.023 0.000 2.181 389 Y HA -0.206 4.365 4.550 0.036 0.000 0.288 389 Y C 2.580 178.487 175.900 0.012 0.000 1.146 389 Y CA 1.821 59.933 58.100 0.021 0.000 1.164 389 Y CB -0.355 38.190 38.460 0.142 0.000 0.982 389 Y HN 0.329 nan 8.280 nan 0.000 0.515 390 E N -0.962 119.345 120.200 0.179 0.000 2.150 390 E HA -0.142 4.230 4.350 0.036 0.000 0.193 390 E C 1.771 178.408 176.600 0.062 0.000 0.985 390 E CA 1.652 58.114 56.400 0.103 0.000 0.814 390 E CB -0.085 29.665 29.700 0.083 0.000 0.752 390 E HN 0.535 nan 8.360 nan 0.000 0.466 391 T N -2.425 112.156 114.554 0.045 0.000 3.054 391 T HA 0.165 4.537 4.350 0.036 0.000 0.255 391 T C 0.356 175.144 174.700 0.146 0.000 1.035 391 T CA -0.390 61.760 62.100 0.084 0.000 0.941 391 T CB 0.072 68.925 68.868 -0.024 0.000 1.026 391 T HN -0.035 nan 8.240 nan 0.000 0.533 392 K N 1.396 121.839 120.400 0.070 0.000 3.278 392 K HA -0.124 4.218 4.320 0.036 0.000 0.270 392 K C 0.262 176.892 176.600 0.050 0.000 0.955 392 K CA 0.106 56.414 56.287 0.034 0.000 0.723 392 K CB -2.165 30.361 32.500 0.043 0.000 1.382 392 K HN 0.712 nan 8.250 nan 0.000 0.461 393 A N 1.002 123.846 122.820 0.040 0.000 2.407 393 A HA 0.138 4.480 4.320 0.036 0.000 0.248 393 A C 0.944 178.518 177.584 -0.017 0.000 1.082 393 A CA -0.051 52.025 52.037 0.065 0.000 0.785 393 A CB 0.393 19.424 19.000 0.052 0.000 1.020 393 A HN 0.424 nan 8.150 nan 0.000 0.489 394 K N 0.184 120.584 120.400 0.000 0.000 2.353 394 K HA 0.401 4.743 4.320 0.036 0.000 0.195 394 K C 0.159 176.719 176.600 -0.067 0.000 1.031 394 K CA 0.808 57.076 56.287 -0.032 0.000 1.079 394 K CB 0.534 33.036 32.500 0.004 0.000 0.857 394 K HN 0.774 nan 8.250 nan 0.000 0.535 395 A N 0.828 123.624 122.820 -0.040 0.000 2.606 395 A HA 0.695 5.037 4.320 0.036 0.000 0.293 395 A C -1.347 176.214 177.584 -0.038 0.000 1.082 395 A CA -0.802 51.205 52.037 -0.050 0.000 0.685 395 A CB 1.266 20.300 19.000 0.056 0.000 1.284 395 A HN 0.002 nan 8.150 nan 0.000 0.408 396 M N 0.879 120.450 119.600 -0.049 0.000 2.598 396 M HA 0.624 5.126 4.480 0.036 0.000 0.317 396 M C -1.253 175.053 176.300 0.009 0.000 1.179 396 M CA -0.913 54.370 55.300 -0.028 0.000 0.936 396 M CB 2.261 34.828 32.600 -0.054 0.000 1.713 396 M HN 0.356 nan 8.290 nan 0.000 0.460 397 V N 2.242 122.168 119.914 0.020 0.000 2.525 397 V HA 0.534 4.676 4.120 0.036 0.000 0.299 397 V C -1.143 174.973 176.094 0.037 0.000 1.034 397 V CA -0.758 61.564 62.300 0.037 0.000 0.863 397 V CB 2.132 33.988 31.823 0.055 0.000 0.999 397 V HN 0.651 nan 8.190 nan 0.000 0.423 398 V N 6.831 126.763 119.914 0.031 0.000 2.540 398 V HA 0.574 4.716 4.120 0.036 0.000 0.302 398 V C -0.488 175.627 176.094 0.034 0.000 1.035 398 V CA -0.531 61.793 62.300 0.040 0.000 0.873 398 V CB 1.917 33.760 31.823 0.032 0.000 0.992 398 V HN 0.740 nan 8.190 nan 0.000 0.428 399 L N 5.789 127.041 121.223 0.048 0.000 2.281 399 L HA 0.594 4.956 4.340 0.036 0.000 0.285 399 L C 0.153 177.037 176.870 0.024 0.000 1.074 399 L CA 0.222 55.067 54.840 0.008 0.000 0.817 399 L CB 1.288 43.329 42.059 -0.029 0.000 1.168 399 L HN 0.696 nan 8.230 nan 0.000 0.434 400 S N 2.212 117.924 115.700 0.020 0.000 2.614 400 S HA 0.376 4.867 4.470 0.036 0.000 0.275 400 S C 0.092 174.716 174.600 0.040 0.000 1.161 400 S CA -0.696 57.525 58.200 0.034 0.000 0.969 400 S CB 1.414 64.638 63.200 0.039 0.000 1.059 400 S HN 0.728 nan 8.310 nan 0.000 0.482 401 N N 1.307 120.033 118.700 0.044 0.000 2.439 401 N HA 0.013 4.775 4.740 0.036 0.000 0.176 401 N C 1.726 177.270 175.510 0.057 0.000 1.029 401 N CA 0.888 53.972 53.050 0.056 0.000 0.886 401 N CB 0.099 38.617 38.487 0.051 0.000 1.057 401 N HN 0.705 nan 8.380 nan 0.000 0.437 402 T N -3.044 111.538 114.554 0.048 0.000 3.067 402 T HA 0.280 4.652 4.350 0.036 0.000 0.257 402 T C 1.657 176.381 174.700 0.040 0.000 1.105 402 T CA 0.736 62.862 62.100 0.043 0.000 1.104 402 T CB 0.197 69.089 68.868 0.040 0.000 0.925 402 T HN 0.287 nan 8.240 nan 0.000 0.498 403 G N 1.386 110.211 108.800 0.043 0.000 2.195 403 G HA2 -0.310 3.672 3.960 0.036 0.000 0.246 403 G HA3 -0.310 3.672 3.960 0.036 0.000 0.246 403 G C 0.982 175.906 174.900 0.040 0.000 0.984 403 G CA 0.450 45.574 45.100 0.039 0.000 0.633 403 G HN 0.542 nan 8.290 nan 0.000 0.525 404 R N 0.710 121.236 120.500 0.044 0.000 2.083 404 R HA -0.050 4.312 4.340 0.036 0.000 0.237 404 R C 2.718 179.051 176.300 0.055 0.000 1.137 404 R CA 2.163 58.291 56.100 0.047 0.000 0.951 404 R CB -0.389 29.942 30.300 0.051 0.000 0.851 404 R HN 0.431 nan 8.270 nan 0.000 0.434 405 S N 0.108 115.845 115.700 0.062 0.000 2.402 405 S HA -0.094 4.398 4.470 0.036 0.000 0.229 405 S C 1.859 176.495 174.600 0.060 0.000 1.021 405 S CA 1.027 59.268 58.200 0.070 0.000 0.974 405 S CB -0.000 63.243 63.200 0.072 0.000 0.800 405 S HN 0.503 nan 8.310 nan 0.000 0.484 406 A N 1.944 124.793 122.820 0.047 0.000 1.897 406 A HA -0.019 4.322 4.320 0.036 0.000 0.215 406 A C 2.117 179.723 177.584 0.037 0.000 1.181 406 A CA 0.962 53.022 52.037 0.038 0.000 0.620 406 A CB -0.398 18.619 19.000 0.029 0.000 0.821 406 A HN 0.367 nan 8.150 nan 0.000 0.443 407 R N -1.272 119.249 120.500 0.035 0.000 2.152 407 R HA -0.068 4.293 4.340 0.036 0.000 0.232 407 R C 1.914 178.233 176.300 0.032 0.000 1.117 407 R CA 1.172 57.287 56.100 0.025 0.000 0.981 407 R CB -0.346 29.966 30.300 0.020 0.000 0.870 407 R HN 0.458 nan 8.270 nan 0.000 0.451 408 L N 0.048 121.309 121.223 0.064 0.000 2.095 408 L HA -0.081 4.281 4.340 0.036 0.000 0.204 408 L C 1.995 178.981 176.870 0.193 0.000 1.080 408 L CA 1.341 56.248 54.840 0.112 0.000 0.759 408 L CB -0.098 42.034 42.059 0.122 0.000 0.914 408 L HN -0.119 nan 8.230 nan 0.000 0.439 409 V N -0.192 119.809 119.914 0.145 0.000 2.270 409 V HA -0.256 3.885 4.120 0.036 0.000 0.245 409 V C 2.753 178.923 176.094 0.126 0.000 1.043 409 V CA 1.547 63.939 62.300 0.155 0.000 1.014 409 V CB -1.365 30.499 31.823 0.069 0.000 0.645 409 V HN 0.532 nan 8.190 nan 0.000 0.447 410 A N 0.111 122.961 122.820 0.051 0.000 1.948 410 A HA -0.329 4.013 4.320 0.036 0.000 0.220 410 A C 2.321 179.876 177.584 -0.049 0.000 1.177 410 A CA 2.370 54.408 52.037 0.001 0.000 0.636 410 A CB -0.659 18.336 19.000 -0.008 0.000 0.815 410 A HN 0.575 nan 8.150 nan 0.000 0.449 411 K N -1.743 118.612 120.400 -0.074 0.000 2.218 411 K HA -0.209 4.133 4.320 0.036 0.000 0.205 411 K C 0.925 177.305 176.600 -0.367 0.000 1.046 411 K CA 1.793 57.935 56.287 -0.242 0.000 0.933 411 K CB -0.289 32.026 32.500 -0.308 0.000 0.728 411 K HN 0.587 nan 8.250 nan 0.000 0.454 412 Y N 0.729 121.048 120.300 0.032 0.000 2.457 412 Y HA 0.235 4.807 4.550 0.037 0.000 0.263 412 Y C -0.160 175.809 175.900 0.116 0.000 1.164 412 Y CA -0.271 57.922 58.100 0.154 0.000 1.274 412 Y CB 0.513 39.101 38.460 0.213 0.000 1.097 412 Y HN -0.054 nan 8.280 nan 0.000 0.523 413 R N -0.002 120.525 120.500 0.045 0.000 3.127 413 R HA -0.157 4.205 4.340 0.036 0.000 0.247 413 R C -2.977 173.407 176.300 0.139 0.000 0.896 413 R CA 0.209 56.307 56.100 -0.003 0.000 0.624 413 R CB -1.938 28.250 30.300 -0.187 0.000 1.154 413 R HN 0.267 nan 8.270 nan 0.000 0.474 414 P HA 0.017 nan 4.420 nan 0.000 0.274 414 P C 0.287 177.540 177.300 -0.078 0.000 1.237 414 P CA -0.227 62.812 63.100 -0.102 0.000 0.793 414 P CB 0.429 32.017 31.700 -0.187 0.000 0.977 415 N N 0.068 118.584 118.700 -0.307 0.000 2.389 415 N HA 0.075 4.837 4.740 0.036 0.000 0.237 415 N C -0.130 175.353 175.510 -0.045 0.000 1.148 415 N CA -0.495 52.511 53.050 -0.074 0.000 0.854 415 N CB -1.295 37.170 38.487 -0.037 0.000 1.115 415 N HN 0.452 nan 8.380 nan 0.000 0.492 416 C N -3.209 116.023 119.300 -0.114 0.000 3.236 416 C HA 0.771 5.253 4.460 0.036 0.000 0.312 416 C C -3.028 171.666 174.990 -0.493 0.000 1.374 416 C CA -2.064 56.808 59.018 -0.242 0.000 1.455 416 C CB 1.417 29.013 27.740 -0.240 0.000 1.834 416 C HN 0.060 nan 8.230 nan 0.000 0.460 417 P HA 0.421 nan 4.420 nan 0.000 0.271 417 P C -0.766 176.327 177.300 -0.344 0.000 1.216 417 P CA 0.240 62.814 63.100 -0.877 0.000 0.771 417 P CB 0.240 31.192 31.700 -1.246 0.000 0.864 418 I N 2.881 123.337 120.570 -0.191 0.000 2.342 418 I HA 0.196 4.388 4.170 0.036 0.000 0.291 418 I C -0.055 176.057 176.117 -0.008 0.000 1.010 418 I CA -0.632 60.626 61.300 -0.071 0.000 1.308 418 I CB 1.088 39.064 38.000 -0.040 0.000 1.400 418 I HN -0.013 nan 8.210 nan 0.000 0.488 419 V N 6.275 126.206 119.914 0.028 0.000 2.370 419 V HA 0.215 4.356 4.120 0.036 0.000 0.283 419 V C -0.280 175.811 176.094 -0.004 0.000 1.023 419 V CA -0.568 61.758 62.300 0.042 0.000 0.857 419 V CB 1.597 33.503 31.823 0.139 0.000 0.985 419 V HN 0.861 nan 8.190 nan 0.000 0.443 420 C N 6.843 126.119 119.300 -0.041 0.000 2.273 420 C HA 0.696 5.177 4.460 0.036 0.000 0.328 420 C C 0.010 174.973 174.990 -0.045 0.000 1.275 420 C CA -0.352 58.651 59.018 -0.026 0.000 1.704 420 C CB 0.158 27.893 27.740 -0.010 0.000 2.326 420 C HN 0.696 nan 8.230 nan 0.000 0.517 421 V N 6.676 126.574 119.914 -0.028 0.000 2.364 421 V HA 0.518 4.660 4.120 0.036 0.000 0.272 421 V C 0.552 176.646 176.094 -0.001 0.000 1.036 421 V CA 0.100 62.384 62.300 -0.026 0.000 0.880 421 V CB 1.169 32.956 31.823 -0.059 0.000 0.991 421 V HN 0.966 nan 8.190 nan 0.000 0.460 422 T N 2.348 116.933 114.554 0.053 0.000 2.907 422 T HA 0.426 4.798 4.350 0.036 0.000 0.292 422 T C 0.828 175.616 174.700 0.147 0.000 1.043 422 T CA 0.187 62.343 62.100 0.094 0.000 1.003 422 T CB 1.796 70.730 68.868 0.110 0.000 1.084 422 T HN 0.832 nan 8.240 nan 0.000 0.483 423 T N 1.187 115.828 114.554 0.145 0.000 3.122 423 T HA 0.397 4.769 4.350 0.036 0.000 0.250 423 T C 0.551 175.469 174.700 0.364 0.000 1.067 423 T CA -0.204 61.986 62.100 0.149 0.000 0.966 423 T CB -0.048 68.898 68.868 0.131 0.000 1.002 423 T HN 0.392 nan 8.240 nan 0.000 0.542 424 R N 0.431 121.153 120.500 0.369 0.000 2.451 424 R HA 0.506 4.867 4.340 0.036 0.000 0.307 424 R C 0.222 176.619 176.300 0.161 0.000 0.965 424 R CA -0.778 55.487 56.100 0.275 0.000 0.865 424 R CB 1.217 31.598 30.300 0.135 0.000 1.174 424 R HN -0.071 nan 8.270 nan 0.000 0.455 425 L N 2.492 123.653 121.223 -0.103 0.000 2.081 425 L HA -0.216 4.145 4.340 0.036 0.000 0.212 425 L C 2.251 179.052 176.870 -0.115 0.000 1.080 425 L CA 1.871 56.535 54.840 -0.293 0.000 0.754 425 L CB -0.558 41.218 42.059 -0.470 0.000 0.893 425 L HN 0.704 nan 8.230 nan 0.000 0.433 426 Q N -1.382 118.379 119.800 -0.065 0.000 2.124 426 Q HA -0.191 4.170 4.340 0.036 0.000 0.202 426 Q C 1.924 177.917 176.000 -0.012 0.000 0.977 426 Q CA 2.247 58.026 55.803 -0.040 0.000 0.850 426 Q CB 0.024 28.745 28.738 -0.028 0.000 0.901 426 Q HN 0.478 nan 8.270 nan 0.000 0.429 427 T N -0.211 114.353 114.554 0.016 0.000 2.746 427 T HA -0.184 4.188 4.350 0.036 0.000 0.267 427 T C 1.935 176.650 174.700 0.026 0.000 1.039 427 T CA 1.218 63.337 62.100 0.031 0.000 1.142 427 T CB -0.578 68.323 68.868 0.056 0.000 0.866 427 T HN 0.429 nan 8.240 nan 0.000 0.444 428 C N 1.570 120.885 119.300 0.024 0.000 2.393 428 C HA -0.115 4.367 4.460 0.036 0.000 0.276 428 C C 2.896 177.885 174.990 -0.001 0.000 1.215 428 C CA 0.715 59.738 59.018 0.010 0.000 1.743 428 C CB -1.024 26.712 27.740 -0.008 0.000 2.044 428 C HN 0.556 nan 8.230 nan 0.000 0.464 429 R N 0.175 120.666 120.500 -0.016 0.000 2.096 429 R HA -0.141 4.221 4.340 0.036 0.000 0.235 429 R C 2.206 178.508 176.300 0.004 0.000 1.127 429 R CA 1.285 57.377 56.100 -0.014 0.000 0.968 429 R CB -0.387 29.893 30.300 -0.034 0.000 0.861 429 R HN 0.690 nan 8.270 nan 0.000 0.440 430 Q N 0.331 120.135 119.800 0.007 0.000 2.311 430 Q HA 0.023 4.385 4.340 0.036 0.000 0.203 430 Q C 1.891 177.910 176.000 0.031 0.000 0.954 430 Q CA 0.600 56.415 55.803 0.020 0.000 0.885 430 Q CB 0.206 28.954 28.738 0.017 0.000 0.963 430 Q HN 0.336 nan 8.270 nan 0.000 0.471 431 L N 0.674 121.914 121.223 0.027 0.000 2.552 431 L HA -0.067 4.295 4.340 0.036 0.000 0.227 431 L C 1.306 178.198 176.870 0.037 0.000 1.146 431 L CA 0.015 54.873 54.840 0.030 0.000 0.858 431 L CB -0.141 41.933 42.059 0.025 0.000 0.969 431 L HN 0.173 nan 8.230 nan 0.000 0.451 432 N N 0.851 119.575 118.700 0.039 0.000 2.519 432 N HA -0.131 4.630 4.740 0.036 0.000 0.186 432 N C 1.555 177.101 175.510 0.061 0.000 1.062 432 N CA 1.067 54.147 53.050 0.050 0.000 0.910 432 N CB -0.081 38.434 38.487 0.046 0.000 0.958 432 N HN 0.559 nan 8.380 nan 0.000 0.445 433 I N -3.865 116.743 120.570 0.063 0.000 3.956 433 I HA 0.225 4.417 4.170 0.036 0.000 0.333 433 I C -0.319 175.822 176.117 0.040 0.000 1.302 433 I CA -0.000 61.339 61.300 0.065 0.000 1.122 433 I CB 0.144 38.199 38.000 0.093 0.000 1.013 433 I HN -0.294 nan 8.210 nan 0.000 0.405 434 T N 3.076 117.652 114.554 0.036 0.000 2.758 434 T HA 0.168 4.540 4.350 0.036 0.000 0.285 434 T C -0.148 174.569 174.700 0.028 0.000 0.981 434 T CA -0.278 61.836 62.100 0.023 0.000 0.965 434 T CB 1.207 70.087 68.868 0.020 0.000 0.927 434 T HN 0.267 nan 8.240 nan 0.000 0.448 435 Q N 2.196 122.006 119.800 0.017 0.000 2.349 435 Q HA 0.155 4.516 4.340 0.036 0.000 0.287 435 Q C 1.091 177.114 176.000 0.038 0.000 1.044 435 Q CA 1.298 57.117 55.803 0.026 0.000 0.918 435 Q CB 0.239 28.978 28.738 0.002 0.000 1.242 435 Q HN 1.085 nan 8.270 nan 0.000 0.405 436 G N 2.441 111.291 108.800 0.083 0.000 2.153 436 G HA2 -0.217 3.765 3.960 0.036 0.000 0.252 436 G HA3 -0.217 3.765 3.960 0.036 0.000 0.252 436 G C -0.317 174.613 174.900 0.050 0.000 0.994 436 G CA 0.293 45.460 45.100 0.112 0.000 0.698 436 G HN 0.574 nan 8.290 nan 0.000 0.521 437 V N -0.323 119.623 119.914 0.054 0.000 2.735 437 V HA 0.721 4.863 4.120 0.036 0.000 0.310 437 V C -0.155 175.974 176.094 0.058 0.000 1.061 437 V CA -0.829 61.492 62.300 0.035 0.000 0.913 437 V CB 2.082 33.920 31.823 0.024 0.000 1.005 437 V HN 0.330 nan 8.190 nan 0.000 0.428 438 E N 1.688 121.917 120.200 0.048 0.000 2.260 438 E HA 0.496 4.868 4.350 0.036 0.000 0.266 438 E C -1.333 175.201 176.600 -0.111 0.000 0.887 438 E CA -0.429 55.997 56.400 0.044 0.000 0.777 438 E CB 2.255 32.086 29.700 0.219 0.000 1.205 438 E HN 0.629 nan 8.360 nan 0.000 0.414 439 S N 1.581 117.202 115.700 -0.131 0.000 2.489 439 S HA 0.443 4.934 4.470 0.036 0.000 0.291 439 S C -0.337 174.111 174.600 -0.253 0.000 1.151 439 S CA -0.678 57.435 58.200 -0.145 0.000 1.082 439 S CB 1.405 64.582 63.200 -0.039 0.000 1.019 439 S HN 0.226 nan 8.310 nan 0.000 0.492 440 V N 3.922 123.701 119.914 -0.225 0.000 2.448 440 V HA 0.414 4.556 4.120 0.036 0.000 0.295 440 V C -0.693 175.438 176.094 0.061 0.000 1.025 440 V CA -0.782 61.413 62.300 -0.174 0.000 0.859 440 V CB 1.206 32.888 31.823 -0.235 0.000 0.988 440 V HN 0.830 nan 8.190 nan 0.000 0.431 441 F N 5.951 125.882 119.950 -0.032 0.000 2.424 441 F HA 0.523 5.072 4.527 0.037 0.000 0.356 441 F C -0.602 175.247 175.800 0.082 0.000 1.110 441 F CA -1.238 56.775 58.000 0.021 0.000 1.161 441 F CB 0.704 39.700 39.000 -0.006 0.000 1.115 441 F HN 0.433 nan 8.300 nan 0.000 0.507 442 F N 6.674 126.260 119.950 -0.607 0.000 2.361 442 F HA 0.261 4.809 4.527 0.035 0.000 0.364 442 F C -0.173 175.028 175.800 -0.998 0.000 1.117 442 F CA -0.817 56.824 58.000 -0.599 0.000 1.071 442 F CB 0.290 39.116 39.000 -0.290 0.000 1.188 442 F HN 0.378 nan 8.300 nan 0.000 0.464 443 D N 5.210 124.840 120.400 -1.283 0.000 2.402 443 D HA 0.209 4.871 4.640 0.036 0.000 0.235 443 D C 0.903 176.840 176.300 -0.606 0.000 1.226 443 D CA 0.283 53.736 54.000 -0.912 0.000 0.918 443 D CB 1.377 41.894 40.800 -0.472 0.000 1.043 443 D HN 0.695 nan 8.370 nan 0.000 0.506 444 A N 3.847 126.494 122.820 -0.288 0.000 2.119 444 A HA -0.130 4.212 4.320 0.036 0.000 0.217 444 A C 1.718 179.165 177.584 -0.228 0.000 1.153 444 A CA 0.781 52.740 52.037 -0.131 0.000 0.692 444 A CB 0.062 19.113 19.000 0.086 0.000 0.799 444 A HN 0.439 nan 8.150 nan 0.000 0.458 445 D N 0.464 120.771 120.400 -0.155 0.000 2.084 445 D HA -0.147 4.515 4.640 0.036 0.000 0.196 445 D C 2.096 178.301 176.300 -0.160 0.000 0.985 445 D CA 1.859 55.786 54.000 -0.122 0.000 0.826 445 D CB -0.223 40.554 40.800 -0.038 0.000 0.978 445 D HN 0.771 nan 8.370 nan 0.000 0.456 446 K N 0.120 120.409 120.400 -0.185 0.000 2.305 446 K HA 0.060 4.402 4.320 0.036 0.000 0.199 446 K C 1.611 178.069 176.600 -0.236 0.000 1.047 446 K CA 0.733 56.910 56.287 -0.184 0.000 0.976 446 K CB 0.100 32.502 32.500 -0.164 0.000 0.765 446 K HN 0.146 nan 8.250 nan 0.000 0.474 447 L N 0.308 121.334 121.223 -0.328 0.000 2.858 447 L HA 0.342 4.704 4.340 0.036 0.000 0.251 447 L C 0.461 177.218 176.870 -0.188 0.000 1.149 447 L CA -0.028 54.607 54.840 -0.342 0.000 0.955 447 L CB 0.911 42.571 42.059 -0.666 0.000 1.289 447 L HN 0.502 nan 8.230 nan 0.000 0.542 448 G N -0.268 108.410 108.800 -0.202 0.000 2.712 448 G HA2 -0.207 3.775 3.960 0.036 0.000 0.683 448 G HA3 -0.207 3.775 3.960 0.036 0.000 0.683 448 G C -0.102 174.726 174.900 -0.120 0.000 1.320 448 G CA -0.502 44.482 45.100 -0.193 0.000 0.847 448 G HN 0.188 nan 8.290 nan 0.000 0.553 449 H N 0.323 119.459 119.070 0.111 0.000 2.548 449 H HA 0.114 4.692 4.556 0.036 0.000 0.265 449 H C 1.377 176.749 175.328 0.074 0.000 0.969 449 H CA 1.027 57.132 56.048 0.096 0.000 1.155 449 H CB 0.243 30.034 29.762 0.048 0.000 1.394 449 H HN 0.791 nan 8.280 nan 0.000 0.570 450 D N 2.084 122.594 120.400 0.183 0.000 2.737 450 D HA -0.154 4.507 4.640 0.036 0.000 0.238 450 D C 1.366 177.673 176.300 0.011 0.000 1.157 450 D CA 0.645 54.703 54.000 0.095 0.000 0.694 450 D CB -0.418 40.341 40.800 -0.069 0.000 1.021 450 D HN 0.562 nan 8.370 nan 0.000 0.420 451 E N -0.576 119.662 120.200 0.063 0.000 2.268 451 E HA -0.095 4.277 4.350 0.036 0.000 0.195 451 E C 2.028 178.662 176.600 0.056 0.000 0.995 451 E CA 1.241 57.672 56.400 0.052 0.000 0.836 451 E CB -0.407 29.349 29.700 0.093 0.000 0.763 451 E HN 0.517 nan 8.360 nan 0.000 0.491 452 G N 1.379 110.183 108.800 0.007 0.000 2.985 452 G HA2 -0.081 3.901 3.960 0.036 0.000 0.209 452 G HA3 -0.081 3.901 3.960 0.036 0.000 0.209 452 G C 0.570 175.377 174.900 -0.155 0.000 1.165 452 G CA -0.009 45.065 45.100 -0.044 0.000 0.776 452 G HN 0.053 nan 8.290 nan 0.000 0.541 453 K N 0.105 120.369 120.400 -0.225 0.000 3.572 453 K HA -0.243 4.099 4.320 0.036 0.000 0.306 453 K C 1.555 177.915 176.600 -0.401 0.000 1.286 453 K CA 1.665 57.706 56.287 -0.410 0.000 1.010 453 K CB -1.525 30.521 32.500 -0.756 0.000 1.268 453 K HN 0.649 nan 8.250 nan 0.000 0.438 454 E N 1.550 121.547 120.200 -0.339 0.000 2.107 454 E HA -0.162 4.210 4.350 0.036 0.000 0.191 454 E C 1.639 178.065 176.600 -0.290 0.000 0.982 454 E CA 1.673 57.884 56.400 -0.315 0.000 0.809 454 E CB -0.513 28.988 29.700 -0.331 0.000 0.756 454 E HN 0.740 nan 8.360 nan 0.000 0.459 455 H N 0.642 119.615 119.070 -0.161 0.000 2.389 455 H HA 0.135 4.713 4.556 0.036 0.000 0.299 455 H C 2.413 177.582 175.328 -0.265 0.000 1.081 455 H CA 1.536 57.514 56.048 -0.116 0.000 1.345 455 H CB 0.098 29.877 29.762 0.028 0.000 1.393 455 H HN 0.067 nan 8.280 nan 0.000 0.520 456 R N 0.142 120.353 120.500 -0.482 0.000 2.075 456 R HA -0.081 4.280 4.340 0.036 0.000 0.232 456 R C 2.279 178.449 176.300 -0.217 0.000 1.126 456 R CA 1.080 56.847 56.100 -0.555 0.000 0.963 456 R CB -0.191 29.703 30.300 -0.676 0.000 0.858 456 R HN 0.137 nan 8.270 nan 0.000 0.435 457 V N 1.063 120.865 119.914 -0.185 0.000 2.295 457 V HA -0.257 3.885 4.120 0.036 0.000 0.246 457 V C 2.453 178.540 176.094 -0.012 0.000 1.049 457 V CA 1.989 64.246 62.300 -0.072 0.000 1.024 457 V CB -0.735 31.053 31.823 -0.058 0.000 0.648 457 V HN 0.411 nan 8.190 nan 0.000 0.447 458 A N 0.125 122.939 122.820 -0.009 0.000 1.892 458 A HA -0.225 4.117 4.320 0.036 0.000 0.218 458 A C 2.416 180.044 177.584 0.073 0.000 1.188 458 A CA 2.456 54.518 52.037 0.041 0.000 0.631 458 A CB -0.903 18.136 19.000 0.065 0.000 0.822 458 A HN 0.614 nan 8.150 nan 0.000 0.447 459 A N -0.873 121.999 122.820 0.088 0.000 1.972 459 A HA 0.153 4.495 4.320 0.036 0.000 0.219 459 A C 2.337 179.997 177.584 0.126 0.000 1.169 459 A CA 1.880 53.995 52.037 0.129 0.000 0.635 459 A CB -1.153 17.965 19.000 0.196 0.000 0.810 459 A HN 0.740 nan 8.150 nan 0.000 0.446 460 G N -0.910 107.940 108.800 0.085 0.000 2.408 460 G HA2 0.022 4.004 3.960 0.036 0.000 0.215 460 G HA3 0.022 4.004 3.960 0.036 0.000 0.215 460 G C 1.450 176.444 174.900 0.155 0.000 1.156 460 G CA 1.009 46.174 45.100 0.107 0.000 0.793 460 G HN 0.279 nan 8.290 nan 0.000 0.535 461 V N 0.755 120.733 119.914 0.108 0.000 2.358 461 V HA -0.125 4.016 4.120 0.036 0.000 0.246 461 V C 2.668 178.817 176.094 0.093 0.000 1.047 461 V CA 2.213 64.570 62.300 0.095 0.000 1.035 461 V CB -0.164 31.698 31.823 0.065 0.000 0.658 461 V HN 0.416 nan 8.190 nan 0.000 0.452 462 E N 0.085 120.342 120.200 0.095 0.000 2.110 462 E HA -0.242 4.130 4.350 0.036 0.000 0.193 462 E C 1.880 178.525 176.600 0.076 0.000 0.988 462 E CA 1.507 57.950 56.400 0.073 0.000 0.804 462 E CB -0.448 29.299 29.700 0.078 0.000 0.745 462 E HN 0.557 nan 8.360 nan 0.000 0.458 463 F N 0.458 120.405 119.950 -0.004 0.000 2.134 463 F HA -0.105 4.444 4.527 0.037 0.000 0.299 463 F C 2.040 177.787 175.800 -0.089 0.000 1.097 463 F CA 1.710 59.693 58.000 -0.029 0.000 1.264 463 F CB -0.575 38.430 39.000 0.007 0.000 1.001 463 F HN 0.101 nan 8.300 nan 0.000 0.479 464 A N 0.461 123.323 122.820 0.070 0.000 1.972 464 A HA -0.167 4.174 4.320 0.036 0.000 0.219 464 A C 2.274 179.746 177.584 -0.186 0.000 1.169 464 A CA 1.496 53.516 52.037 -0.029 0.000 0.635 464 A CB -0.578 18.537 19.000 0.192 0.000 0.810 464 A HN 0.338 nan 8.150 nan 0.000 0.446 465 K N 0.408 120.737 120.400 -0.117 0.000 2.025 465 K HA -0.111 4.231 4.320 0.036 0.000 0.207 465 K C 2.440 178.918 176.600 -0.204 0.000 1.049 465 K CA 1.632 57.849 56.287 -0.117 0.000 0.933 465 K CB -0.543 31.924 32.500 -0.055 0.000 0.714 465 K HN 0.681 nan 8.250 nan 0.000 0.438 466 S N 1.041 116.581 115.700 -0.267 0.000 2.402 466 S HA -0.045 4.447 4.470 0.036 0.000 0.229 466 S C 1.687 176.039 174.600 -0.413 0.000 1.021 466 S CA 0.843 58.869 58.200 -0.291 0.000 0.974 466 S CB 0.003 63.040 63.200 -0.272 0.000 0.800 466 S HN 0.065 nan 8.310 nan 0.000 0.484 467 K N 1.009 121.000 120.400 -0.681 0.000 2.459 467 K HA 0.202 4.544 4.320 0.036 0.000 0.193 467 K C 1.427 177.669 176.600 -0.596 0.000 1.030 467 K CA 0.657 56.439 56.287 -0.842 0.000 1.026 467 K CB -0.636 30.893 32.500 -1.618 0.000 0.809 467 K HN 0.640 nan 8.250 nan 0.000 0.504 468 G N 1.236 109.809 108.800 -0.378 0.000 2.147 468 G HA2 -0.284 3.697 3.960 0.036 0.000 0.244 468 G HA3 -0.284 3.697 3.960 0.036 0.000 0.244 468 G C 0.536 175.453 174.900 0.029 0.000 1.005 468 G CA 0.341 45.359 45.100 -0.136 0.000 0.713 468 G HN 0.184 nan 8.290 nan 0.000 0.515 469 Y N -0.394 119.868 120.300 -0.064 0.000 2.220 469 Y HA 0.276 4.848 4.550 0.036 0.000 0.291 469 Y C 1.901 177.780 175.900 -0.036 0.000 1.129 469 Y CA 0.717 58.788 58.100 -0.049 0.000 1.161 469 Y CB -0.490 37.926 38.460 -0.073 0.000 0.997 469 Y HN 0.737 nan 8.280 nan 0.000 0.522 470 V N -1.115 118.869 119.914 0.116 0.000 2.962 470 V HA 0.689 4.830 4.120 0.036 0.000 0.313 470 V C -0.978 175.124 176.094 0.014 0.000 1.099 470 V CA -1.206 61.127 62.300 0.055 0.000 0.971 470 V CB 1.969 33.825 31.823 0.056 0.000 1.028 470 V HN 0.161 nan 8.190 nan 0.000 0.430 471 Q N 0.677 120.476 119.800 -0.001 0.000 2.552 471 Q HA 0.598 4.960 4.340 0.036 0.000 0.289 471 Q C -0.535 175.452 176.000 -0.022 0.000 1.097 471 Q CA -1.013 54.782 55.803 -0.014 0.000 0.812 471 Q CB 1.199 29.927 28.738 -0.017 0.000 1.460 471 Q HN 0.718 nan 8.270 nan 0.000 0.452 472 T N 1.111 115.651 114.554 -0.023 0.000 2.867 472 T HA 0.204 4.576 4.350 0.036 0.000 0.290 472 T C 1.174 175.844 174.700 -0.049 0.000 1.025 472 T CA 1.534 63.618 62.100 -0.027 0.000 1.146 472 T CB -0.269 68.586 68.868 -0.022 0.000 1.024 472 T HN 0.981 nan 8.240 nan 0.000 0.519 473 G N 3.062 111.824 108.800 -0.063 0.000 2.217 473 G HA2 -0.217 3.765 3.960 0.036 0.000 0.246 473 G HA3 -0.217 3.765 3.960 0.036 0.000 0.246 473 G C -0.045 174.728 174.900 -0.212 0.000 0.990 473 G CA -0.058 44.972 45.100 -0.118 0.000 0.627 473 G HN 0.692 nan 8.290 nan 0.000 0.522 474 D N -0.190 120.122 120.400 -0.147 0.000 2.360 474 D HA 0.524 5.186 4.640 0.036 0.000 0.242 474 D C 0.278 176.497 176.300 -0.135 0.000 1.184 474 D CA 0.125 54.027 54.000 -0.164 0.000 0.930 474 D CB 0.291 41.059 40.800 -0.053 0.000 1.161 474 D HN 0.141 nan 8.370 nan 0.000 0.447 475 Y N -0.271 120.026 120.300 -0.006 0.000 2.352 475 Y HA 0.355 4.927 4.550 0.036 0.000 0.326 475 Y C 0.319 176.211 175.900 -0.013 0.000 1.166 475 Y CA -1.069 57.025 58.100 -0.010 0.000 1.182 475 Y CB 1.415 39.865 38.460 -0.016 0.000 1.216 475 Y HN 0.205 nan 8.280 nan 0.000 0.474 476 C N 3.267 122.674 119.300 0.180 0.000 2.431 476 C HA 0.753 5.235 4.460 0.036 0.000 0.321 476 C C -0.946 174.067 174.990 0.039 0.000 1.202 476 C CA -0.701 58.367 59.018 0.084 0.000 1.398 476 C CB -0.123 27.661 27.740 0.074 0.000 2.047 476 C HN 0.597 nan 8.230 nan 0.000 0.465 477 V N 6.872 126.787 119.914 0.001 0.000 2.383 477 V HA 0.453 4.595 4.120 0.036 0.000 0.275 477 V C -0.008 176.072 176.094 -0.024 0.000 1.036 477 V CA -0.170 62.110 62.300 -0.033 0.000 0.889 477 V CB 1.360 33.147 31.823 -0.060 0.000 0.985 477 V HN 0.705 nan 8.190 nan 0.000 0.459 478 V N 7.041 126.936 119.914 -0.032 0.000 2.495 478 V HA 0.550 4.692 4.120 0.036 0.000 0.298 478 V C -0.254 175.786 176.094 -0.090 0.000 1.031 478 V CA -0.450 61.841 62.300 -0.016 0.000 0.871 478 V CB 1.866 33.705 31.823 0.026 0.000 0.988 478 V HN 0.683 nan 8.190 nan 0.000 0.432 479 I N 5.836 126.375 120.570 -0.051 0.000 2.436 479 I HA 0.730 4.922 4.170 0.036 0.000 0.289 479 I C -0.233 175.869 176.117 -0.024 0.000 1.010 479 I CA -0.176 61.065 61.300 -0.099 0.000 1.098 479 I CB 1.597 39.578 38.000 -0.031 0.000 1.266 479 I HN 1.032 nan 8.210 nan 0.000 0.434 480 H N 3.925 122.980 119.070 -0.025 0.000 2.916 480 H HA 0.813 5.391 4.556 0.036 0.000 0.260 480 H C -1.156 174.141 175.328 -0.052 0.000 1.502 480 H CA -0.982 55.043 56.048 -0.039 0.000 1.171 480 H CB 0.479 30.208 29.762 -0.054 0.000 1.885 480 H HN 0.532 nan 8.280 nan 0.000 0.641 481 A N 0.253 123.158 122.820 0.143 0.000 2.252 481 A HA 0.485 4.826 4.320 0.036 0.000 0.305 481 A C -0.227 177.408 177.584 0.085 0.000 1.097 481 A CA 0.016 52.054 52.037 0.003 0.000 0.849 481 A CB -0.074 18.863 19.000 -0.107 0.000 1.142 481 A HN 0.825 nan 8.150 nan 0.000 0.499 482 D N -0.948 119.452 120.400 0.000 0.000 2.325 482 D HA 0.032 4.694 4.640 0.036 0.000 0.262 482 D C 0.834 177.174 176.300 0.067 0.000 1.263 482 D CA 0.477 54.503 54.000 0.044 0.000 1.020 482 D CB -0.179 40.630 40.800 0.015 0.000 1.117 482 D HN 0.613 nan 8.370 nan 0.000 0.545 483 H N -1.481 117.577 119.070 -0.020 0.000 2.462 483 H HA 0.025 4.603 4.556 0.037 0.000 0.292 483 H C 1.751 177.055 175.328 -0.039 0.000 1.049 483 H CA 1.848 57.879 56.048 -0.028 0.000 1.334 483 H CB 0.270 30.018 29.762 -0.023 0.000 1.404 483 H HN 0.382 nan 8.280 nan 0.000 0.544 484 K N -0.243 120.108 120.400 -0.082 0.000 2.078 484 K HA 0.073 4.414 4.320 0.036 0.000 0.203 484 K C 0.129 176.639 176.600 -0.150 0.000 1.043 484 K CA 0.454 56.660 56.287 -0.134 0.000 0.960 484 K CB 0.187 32.656 32.500 -0.053 0.000 0.761 484 K HN 0.044 nan 8.250 nan 0.000 0.448 485 V N 3.554 123.377 119.914 -0.151 0.000 2.673 485 V HA 0.007 4.149 4.120 0.036 0.000 0.303 485 V C -0.073 175.866 176.094 -0.258 0.000 1.046 485 V CA 0.393 62.553 62.300 -0.234 0.000 1.126 485 V CB 1.003 32.614 31.823 -0.354 0.000 0.934 485 V HN 0.254 nan 8.190 nan 0.000 0.487 486 K N 3.002 123.258 120.400 -0.241 0.000 2.427 486 K HA 0.628 4.970 4.320 0.036 0.000 0.252 486 K C 0.650 177.181 176.600 -0.115 0.000 0.931 486 K CA 0.058 56.247 56.287 -0.163 0.000 0.793 486 K CB 1.762 34.204 32.500 -0.097 0.000 1.211 486 K HN 0.894 nan 8.250 nan 0.000 0.426 487 G N 1.683 110.448 108.800 -0.059 0.000 2.218 487 G HA2 -0.246 3.736 3.960 0.036 0.000 0.216 487 G HA3 -0.246 3.736 3.960 0.036 0.000 0.216 487 G C -0.471 174.544 174.900 0.192 0.000 0.994 487 G CA 0.547 45.693 45.100 0.077 0.000 0.637 487 G HN 0.667 nan 8.290 nan 0.000 0.505 488 Y N -2.518 117.788 120.300 0.009 0.000 2.713 488 Y HA 0.764 5.336 4.550 0.036 0.000 0.335 488 Y C -0.303 175.607 175.900 0.017 0.000 1.222 488 Y CA -1.293 56.816 58.100 0.015 0.000 1.061 488 Y CB 0.581 39.049 38.460 0.013 0.000 1.314 488 Y HN 1.020 nan 8.280 nan 0.000 0.453 489 A N 2.175 125.094 122.820 0.165 0.000 2.276 489 A HA 0.380 4.722 4.320 0.036 0.000 0.300 489 A C 0.096 177.767 177.584 0.144 0.000 1.235 489 A CA -0.189 51.888 52.037 0.068 0.000 0.867 489 A CB -0.180 18.863 19.000 0.073 0.000 1.137 489 A HN 0.885 nan 8.150 nan 0.000 0.527 490 N N 2.109 120.814 118.700 0.007 0.000 2.177 490 N HA 0.053 4.814 4.740 0.036 0.000 0.218 490 N C -0.147 175.365 175.510 0.002 0.000 1.182 490 N CA -0.014 53.081 53.050 0.075 0.000 0.882 490 N CB 0.623 39.133 38.487 0.039 0.000 1.052 490 N HN 0.734 nan 8.380 nan 0.000 0.519 491 Q N 0.764 120.530 119.800 -0.057 0.000 2.289 491 Q HA 0.320 4.681 4.340 0.036 0.000 0.270 491 Q C -1.571 174.332 176.000 -0.162 0.000 1.038 491 Q CA -0.471 55.264 55.803 -0.113 0.000 0.812 491 Q CB 2.170 30.814 28.738 -0.155 0.000 1.300 491 Q HN 0.215 nan 8.270 nan 0.000 0.427 492 T N 1.676 116.152 114.554 -0.131 0.000 2.885 492 T HA 0.790 5.162 4.350 0.036 0.000 0.285 492 T C -0.936 173.683 174.700 -0.136 0.000 1.019 492 T CA -0.752 61.264 62.100 -0.141 0.000 1.010 492 T CB 1.152 69.964 68.868 -0.094 0.000 1.022 492 T HN 0.717 nan 8.240 nan 0.000 0.466 493 R N 2.900 123.318 120.500 -0.137 0.000 2.744 493 R HA 0.652 5.014 4.340 0.036 0.000 0.279 493 R C -1.150 175.101 176.300 -0.081 0.000 0.977 493 R CA -1.075 54.965 56.100 -0.099 0.000 0.906 493 R CB 1.484 31.734 30.300 -0.084 0.000 1.197 493 R HN 0.618 nan 8.270 nan 0.000 0.463 494 I N 4.018 124.535 120.570 -0.088 0.000 2.328 494 I HA 0.285 4.477 4.170 0.036 0.000 0.287 494 I C -0.566 175.517 176.117 -0.056 0.000 1.012 494 I CA -1.054 60.181 61.300 -0.108 0.000 1.195 494 I CB 1.279 39.145 38.000 -0.224 0.000 1.350 494 I HN 0.478 nan 8.210 nan 0.000 0.464 495 L N 5.130 126.364 121.223 0.018 0.000 2.323 495 L HA 0.697 5.059 4.340 0.036 0.000 0.265 495 L C -0.835 176.139 176.870 0.173 0.000 1.012 495 L CA -0.999 53.887 54.840 0.076 0.000 0.820 495 L CB 1.152 43.241 42.059 0.050 0.000 1.334 495 L HN 0.312 nan 8.230 nan 0.000 0.427 496 L N 2.429 123.752 121.223 0.167 0.000 2.260 496 L HA 0.548 4.910 4.340 0.036 0.000 0.289 496 L C 0.054 176.966 176.870 0.070 0.000 1.057 496 L CA -0.198 54.731 54.840 0.149 0.000 0.811 496 L CB 1.365 43.495 42.059 0.118 0.000 1.184 496 L HN 0.668 nan 8.230 nan 0.000 0.429 497 V N 4.565 124.507 119.914 0.047 0.000 2.715 497 V HA 0.338 4.480 4.120 0.036 0.000 0.299 497 V C 0.270 176.371 176.094 0.012 0.000 1.054 497 V CA -0.145 62.173 62.300 0.030 0.000 1.077 497 V CB 0.733 32.574 31.823 0.029 0.000 0.972 497 V HN 0.913 nan 8.190 nan 0.000 0.484 498 E N 0.000 120.208 120.200 0.014 0.000 2.725 498 E HA 0.000 4.372 4.350 0.036 0.000 0.291 498 E CA 0.000 56.404 56.400 0.007 0.000 0.976 498 E CB 0.000 29.706 29.700 0.010 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440