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 1ly3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNQQKSLTLI VALTTSYGIG RSNSLPWKLK KEISYFKRVT SFVPTFDSFE DATA SEQUENCE SMNVVLMGRK TWESIPLQFR PLKGRINVVI TRNESLDLGN GIHSAKSLDH DATA SEQUENCE ALELLYRTYG SESSVQINRI FVIGGAQLYK AAMDHPKLDR IMATIIYKDI DATA SEQUENCE HCDVFFPLKF RDKEWSSVWK KEKHSDLESW VGTKVPHGKI NEDGFDYEFE DATA SEQUENCE MWTRDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 N N 0.858 119.624 118.700 0.111 0.000 2.329 2 N HA 0.104 4.823 4.740 -0.035 0.000 0.303 2 N C -1.371 174.413 175.510 0.457 0.000 0.752 2 N CA 0.197 53.397 53.050 0.250 0.000 0.890 2 N CB 0.922 39.476 38.487 0.111 0.000 1.999 2 N HN 0.674 nan 8.380 nan 0.000 1.182 3 Q N 0.047 119.994 119.800 0.246 0.000 2.378 3 Q HA 0.371 4.691 4.340 -0.035 0.000 0.262 3 Q C -1.075 174.965 176.000 0.067 0.000 0.978 3 Q CA -0.630 55.363 55.803 0.316 0.000 0.918 3 Q CB 1.550 30.474 28.738 0.309 0.000 1.415 3 Q HN 0.084 nan 8.270 nan 0.000 0.409 4 Q N 0.398 120.223 119.800 0.041 0.000 2.506 4 Q HA 0.306 4.625 4.340 -0.035 0.000 0.239 4 Q C -0.270 175.765 176.000 0.058 0.000 0.782 4 Q CA 0.040 55.828 55.803 -0.024 0.000 0.972 4 Q CB 0.954 29.593 28.738 -0.166 0.000 1.304 4 Q HN 0.520 nan 8.270 nan 0.000 0.534 5 K N 1.957 122.444 120.400 0.145 0.000 2.154 5 K HA 0.377 4.676 4.320 -0.035 0.000 0.264 5 K C -0.324 176.342 176.600 0.110 0.000 1.008 5 K CA -0.034 56.333 56.287 0.132 0.000 0.937 5 K CB 1.063 33.672 32.500 0.181 0.000 1.002 5 K HN -0.023 nan 8.250 nan 0.000 0.469 6 S N 1.942 117.689 115.700 0.078 0.000 2.601 6 S HA 0.336 4.785 4.470 -0.035 0.000 0.271 6 S C -0.137 174.478 174.600 0.024 0.000 1.305 6 S CA -0.754 57.486 58.200 0.068 0.000 1.022 6 S CB 0.522 63.767 63.200 0.075 0.000 0.940 6 S HN 0.334 nan 8.310 nan 0.000 0.525 7 L N 1.796 123.029 121.223 0.016 0.000 2.325 7 L HA 0.538 4.857 4.340 -0.035 0.000 0.278 7 L C -0.152 176.710 176.870 -0.012 0.000 1.023 7 L CA -0.501 54.321 54.840 -0.030 0.000 0.811 7 L CB 1.729 43.759 42.059 -0.048 0.000 1.249 7 L HN 0.546 nan 8.230 nan 0.000 0.431 8 T N 3.316 117.835 114.554 -0.058 0.000 2.841 8 T HA 0.442 4.771 4.350 -0.035 0.000 0.285 8 T C -0.576 174.214 174.700 0.150 0.000 0.991 8 T CA -0.393 61.703 62.100 -0.007 0.000 0.966 8 T CB 1.859 70.681 68.868 -0.077 0.000 0.962 8 T HN 0.353 nan 8.240 nan 0.000 0.438 9 L N 4.644 125.953 121.223 0.144 0.000 2.307 9 L HA 0.767 5.086 4.340 -0.035 0.000 0.282 9 L C -0.915 176.073 176.870 0.197 0.000 1.051 9 L CA -0.820 54.136 54.840 0.193 0.000 0.804 9 L CB 0.764 42.863 42.059 0.066 0.000 1.197 9 L HN 0.704 nan 8.230 nan 0.000 0.431 10 I N 5.643 126.399 120.570 0.310 0.000 2.499 10 I HA 0.628 4.778 4.170 -0.035 0.000 0.288 10 I C -1.735 174.533 176.117 0.253 0.000 1.048 10 I CA -0.464 60.995 61.300 0.264 0.000 1.062 10 I CB 1.936 40.127 38.000 0.319 0.000 1.238 10 I HN 0.477 nan 8.210 nan 0.000 0.426 11 V N 6.449 126.415 119.914 0.087 0.000 3.087 11 V HA 0.893 4.993 4.120 -0.035 0.000 0.306 11 V C -1.253 174.844 176.094 0.005 0.000 1.187 11 V CA -0.222 62.088 62.300 0.017 0.000 0.999 11 V CB 2.231 33.847 31.823 -0.345 0.000 1.049 11 V HN 0.866 nan 8.190 nan 0.000 0.431 12 A N 6.309 129.148 122.820 0.032 0.000 2.311 12 A HA 0.896 5.195 4.320 -0.035 0.000 0.306 12 A C -0.982 176.573 177.584 -0.049 0.000 1.189 12 A CA -0.442 51.575 52.037 -0.033 0.000 0.791 12 A CB 0.830 19.829 19.000 -0.002 0.000 1.172 12 A HN 1.557 nan 8.150 nan 0.000 0.481 13 L N 0.562 121.636 121.223 -0.248 0.000 2.376 13 L HA 0.944 5.263 4.340 -0.035 0.000 0.258 13 L C 0.032 176.639 176.870 -0.437 0.000 1.013 13 L CA -0.770 53.918 54.840 -0.254 0.000 0.822 13 L CB 1.964 43.877 42.059 -0.243 0.000 1.388 13 L HN 0.577 nan 8.230 nan 0.000 0.413 14 T N -3.093 111.248 114.554 -0.354 0.000 2.847 14 T HA 0.221 4.551 4.350 -0.035 0.000 0.279 14 T C 1.288 175.746 174.700 -0.404 0.000 0.984 14 T CA 0.157 62.037 62.100 -0.367 0.000 0.988 14 T CB 1.112 69.868 68.868 -0.186 0.000 1.040 14 T HN 0.915 nan 8.240 nan 0.000 0.528 15 T N -1.446 112.891 114.554 -0.363 0.000 3.025 15 T HA -0.062 4.268 4.350 -0.035 0.000 0.270 15 T C 1.564 176.095 174.700 -0.282 0.000 1.126 15 T CA 0.973 62.856 62.100 -0.363 0.000 1.105 15 T CB -0.631 68.134 68.868 -0.171 0.000 0.884 15 T HN 0.494 nan 8.240 nan 0.000 0.522 16 S N 0.269 115.898 115.700 -0.118 0.000 2.577 16 S HA 0.302 4.751 4.470 -0.035 0.000 0.219 16 S C -0.259 174.545 174.600 0.340 0.000 0.962 16 S CA -0.686 57.596 58.200 0.136 0.000 0.921 16 S CB -0.592 62.730 63.200 0.203 0.000 0.789 16 S HN 0.635 nan 8.310 nan 0.000 0.497 17 Y N -0.547 119.795 120.300 0.070 0.000 4.668 17 Y HA -0.241 4.289 4.550 -0.034 0.000 0.234 17 Y C 1.030 177.031 175.900 0.169 0.000 1.056 17 Y CA 0.330 58.503 58.100 0.123 0.000 2.025 17 Y CB -2.090 36.507 38.460 0.227 0.000 1.613 17 Y HN 0.354 nan 8.280 nan 0.000 0.653 18 G N 1.106 109.959 108.800 0.089 0.000 2.380 18 G HA2 0.450 4.389 3.960 -0.035 0.000 0.262 18 G HA3 0.450 4.389 3.960 -0.035 0.000 0.262 18 G C 0.933 175.814 174.900 -0.030 0.000 1.243 18 G CA 0.031 44.965 45.100 -0.277 0.000 0.865 18 G HN 0.699 nan 8.290 nan 0.000 0.513 19 I N 0.096 120.624 120.570 -0.069 0.000 4.327 19 I HA 0.577 4.726 4.170 -0.035 0.000 0.331 19 I C 0.621 176.695 176.117 -0.070 0.000 1.348 19 I CA -0.157 61.215 61.300 0.121 0.000 1.152 19 I CB 0.730 38.871 38.000 0.235 0.000 1.151 19 I HN 0.619 nan 8.210 nan 0.000 0.410 20 G N 1.224 109.882 108.800 -0.236 0.000 2.451 20 G HA2 0.622 4.561 3.960 -0.035 0.000 0.292 20 G HA3 0.622 4.561 3.960 -0.035 0.000 0.292 20 G C -2.068 172.633 174.900 -0.333 0.000 1.427 20 G CA -0.914 43.975 45.100 -0.352 0.000 0.792 20 G HN 0.211 nan 8.290 nan 0.000 0.498 21 R N -0.387 119.926 120.500 -0.311 0.000 2.515 21 R HA 0.608 4.927 4.340 -0.035 0.000 0.278 21 R C 0.097 176.290 176.300 -0.179 0.000 1.107 21 R CA 0.271 56.226 56.100 -0.241 0.000 0.945 21 R CB 1.011 31.172 30.300 -0.232 0.000 1.219 21 R HN 1.235 nan 8.270 nan 0.000 0.434 22 S N 4.007 119.634 115.700 -0.122 0.000 3.477 22 S HA -0.242 4.207 4.470 -0.035 0.000 0.371 22 S C 0.246 174.789 174.600 -0.095 0.000 0.965 22 S CA 1.258 59.408 58.200 -0.084 0.000 1.239 22 S CB -1.511 61.654 63.200 -0.060 0.000 0.918 22 S HN 0.983 nan 8.310 nan 0.000 0.498 23 N N -0.666 117.973 118.700 -0.103 0.000 2.708 23 N HA -0.306 4.413 4.740 -0.035 0.000 0.249 23 N C -0.154 175.276 175.510 -0.135 0.000 1.097 23 N CA 0.992 53.980 53.050 -0.103 0.000 0.710 23 N CB -0.917 37.529 38.487 -0.067 0.000 1.032 23 N HN 0.880 nan 8.380 nan 0.000 0.551 24 S N -1.017 114.572 115.700 -0.186 0.000 2.752 24 S HA 0.618 5.067 4.470 -0.035 0.000 0.284 24 S C -0.516 173.858 174.600 -0.377 0.000 1.189 24 S CA -0.977 57.078 58.200 -0.241 0.000 0.835 24 S CB 1.742 64.823 63.200 -0.198 0.000 1.192 24 S HN 0.156 nan 8.310 nan 0.000 0.506 25 L N 2.421 123.350 121.223 -0.490 0.000 2.265 25 L HA 0.428 4.747 4.340 -0.035 0.000 0.289 25 L C -1.794 174.586 176.870 -0.817 0.000 1.033 25 L CA -1.871 52.437 54.840 -0.886 0.000 0.814 25 L CB 1.300 42.788 42.059 -0.951 0.000 1.203 25 L HN 0.559 nan 8.230 nan 0.000 0.423 26 P HA -0.008 nan 4.420 nan 0.000 0.269 26 P C -1.247 175.938 177.300 -0.192 0.000 1.461 26 P CA 0.166 63.014 63.100 -0.421 0.000 0.809 26 P CB -0.436 31.104 31.700 -0.267 0.000 1.503 27 W N -0.228 120.939 121.300 -0.221 0.000 3.137 27 W HA 0.498 5.137 4.660 -0.035 0.000 0.324 27 W C -1.259 175.110 176.519 -0.249 0.000 1.253 27 W CA -1.441 55.674 57.345 -0.384 0.000 1.183 27 W CB 0.677 29.585 29.460 -0.919 0.000 1.424 27 W HN -0.255 nan 8.180 nan 0.000 0.566 28 K N 2.698 123.180 120.400 0.136 0.000 2.530 28 K HA 0.551 4.850 4.320 -0.035 0.000 0.230 28 K C -1.778 174.929 176.600 0.178 0.000 1.002 28 K CA -0.575 55.792 56.287 0.133 0.000 1.014 28 K CB 0.870 33.455 32.500 0.141 0.000 1.286 28 K HN 0.537 nan 8.250 nan 0.000 0.480 29 L N 4.045 125.328 121.223 0.101 0.000 2.356 29 L HA 0.316 4.635 4.340 -0.035 0.000 0.264 29 L C 1.239 178.147 176.870 0.063 0.000 1.029 29 L CA -0.054 54.819 54.840 0.055 0.000 0.897 29 L CB 1.345 43.280 42.059 -0.207 0.000 1.256 29 L HN 0.623 nan 8.230 nan 0.000 0.444 30 K N 1.206 121.669 120.400 0.104 0.000 2.148 30 K HA -0.054 4.245 4.320 -0.035 0.000 0.204 30 K C 1.294 177.964 176.600 0.117 0.000 1.050 30 K CA 1.094 57.430 56.287 0.082 0.000 0.942 30 K CB 0.420 32.970 32.500 0.082 0.000 0.724 30 K HN 0.432 nan 8.250 nan 0.000 0.446 31 K N 0.254 120.765 120.400 0.184 0.000 2.365 31 K HA -0.069 4.230 4.320 -0.035 0.000 0.197 31 K C 1.783 178.577 176.600 0.323 0.000 1.042 31 K CA 0.399 56.837 56.287 0.252 0.000 0.987 31 K CB 0.237 32.917 32.500 0.301 0.000 0.779 31 K HN 0.133 nan 8.250 nan 0.000 0.484 32 E N 1.468 121.801 120.200 0.221 0.000 2.072 32 E HA -0.098 4.232 4.350 -0.035 0.000 0.190 32 E C 1.937 178.671 176.600 0.223 0.000 0.982 32 E CA 0.649 57.152 56.400 0.172 0.000 0.803 32 E CB 0.169 29.732 29.700 -0.228 0.000 0.755 32 E HN 0.101 nan 8.360 nan 0.000 0.453 33 I N 1.288 121.932 120.570 0.125 0.000 2.226 33 I HA -0.217 3.933 4.170 -0.035 0.000 0.245 33 I C 2.269 178.487 176.117 0.168 0.000 1.100 33 I CA 0.999 62.362 61.300 0.105 0.000 1.374 33 I CB -1.204 36.782 38.000 -0.023 0.000 1.057 33 I HN 0.005 nan 8.210 nan 0.000 0.413 34 S N 0.172 115.960 115.700 0.147 0.000 2.383 34 S HA -0.214 4.235 4.470 -0.035 0.000 0.227 34 S C 1.980 176.656 174.600 0.126 0.000 1.026 34 S CA 0.956 59.225 58.200 0.116 0.000 0.981 34 S CB -0.664 62.603 63.200 0.112 0.000 0.818 34 S HN 0.487 nan 8.310 nan 0.000 0.472 35 Y N 1.988 122.318 120.300 0.050 0.000 2.163 35 Y HA -0.157 4.349 4.550 -0.073 0.000 0.288 35 Y C 2.029 177.906 175.900 -0.038 0.000 1.136 35 Y CA 1.293 59.341 58.100 -0.087 0.000 1.147 35 Y CB -0.733 37.567 38.460 -0.267 0.000 0.987 35 Y HN 0.198 nan 8.280 nan 0.000 0.509 36 F N 1.781 121.672 119.950 -0.098 0.000 2.063 36 F HA -0.320 4.186 4.527 -0.035 0.000 0.298 36 F C 2.560 178.208 175.800 -0.254 0.000 1.109 36 F CA 2.702 60.584 58.000 -0.197 0.000 1.212 36 F CB -0.809 38.160 39.000 -0.052 0.000 0.973 36 F HN 0.121 nan 8.300 nan 0.000 0.480 37 K N 0.325 120.618 120.400 -0.178 0.000 2.044 37 K HA -0.301 3.998 4.320 -0.035 0.000 0.210 37 K C 2.489 178.901 176.600 -0.313 0.000 1.049 37 K CA 1.941 58.060 56.287 -0.280 0.000 0.927 37 K CB -0.431 32.024 32.500 -0.075 0.000 0.713 37 K HN 0.410 nan 8.250 nan 0.000 0.443 38 R N 0.380 120.726 120.500 -0.256 0.000 2.070 38 R HA -0.120 4.200 4.340 -0.035 0.000 0.233 38 R C 2.066 178.194 176.300 -0.288 0.000 1.137 38 R CA 1.807 57.773 56.100 -0.224 0.000 0.945 38 R CB -0.432 29.749 30.300 -0.198 0.000 0.845 38 R HN 0.102 nan 8.270 nan 0.000 0.430 39 V N 1.120 120.741 119.914 -0.489 0.000 2.261 39 V HA -0.242 3.857 4.120 -0.035 0.000 0.246 39 V C 2.524 178.307 176.094 -0.519 0.000 1.047 39 V CA 2.365 64.377 62.300 -0.480 0.000 1.015 39 V CB -0.765 30.651 31.823 -0.677 0.000 0.642 39 V HN 0.753 nan 8.190 nan 0.000 0.446 40 T N -3.168 110.905 114.554 -0.802 0.000 3.007 40 T HA -0.086 4.243 4.350 -0.035 0.000 0.270 40 T C 1.751 176.189 174.700 -0.437 0.000 1.107 40 T CA 1.523 63.041 62.100 -0.970 0.000 1.118 40 T CB -0.094 68.087 68.868 -1.146 0.000 0.889 40 T HN 0.379 nan 8.240 nan 0.000 0.506 41 S N 0.258 115.774 115.700 -0.306 0.000 2.475 41 S HA 0.319 4.768 4.470 -0.035 0.000 0.224 41 S C 0.265 174.821 174.600 -0.073 0.000 1.042 41 S CA -0.731 57.375 58.200 -0.156 0.000 0.935 41 S CB -0.333 62.787 63.200 -0.133 0.000 0.801 41 S HN 0.585 nan 8.310 nan 0.000 0.509 42 F N 3.606 123.449 119.950 -0.180 0.000 2.612 42 F HA 0.277 4.831 4.527 0.046 0.000 0.389 42 F C -0.491 175.228 175.800 -0.136 0.000 1.055 42 F CA 0.004 57.912 58.000 -0.153 0.000 1.232 42 F CB 0.286 39.184 39.000 -0.169 0.000 1.044 42 F HN -0.191 nan 8.300 nan 0.000 0.560 43 V N 7.741 127.021 119.914 -1.056 0.000 2.733 43 V HA 0.307 4.406 4.120 -0.035 0.000 0.306 43 V C -2.236 173.200 176.094 -1.097 0.000 1.084 43 V CA -1.903 59.821 62.300 -0.960 0.000 0.905 43 V CB 2.006 33.558 31.823 -0.452 0.000 1.010 43 V HN 0.632 nan 8.190 nan 0.000 0.424 44 P HA 0.040 nan 4.420 nan 0.000 0.264 44 P C 1.242 178.392 177.300 -0.250 0.000 1.183 44 P CA 0.405 63.254 63.100 -0.419 0.000 0.763 44 P CB 0.523 32.112 31.700 -0.185 0.000 0.807 45 T N 0.417 114.894 114.554 -0.129 0.000 2.699 45 T HA -0.291 4.039 4.350 -0.035 0.000 0.268 45 T C 1.557 176.177 174.700 -0.133 0.000 1.036 45 T CA 1.213 63.225 62.100 -0.147 0.000 1.147 45 T CB -1.350 67.480 68.868 -0.063 0.000 0.862 45 T HN 0.297 nan 8.240 nan 0.000 0.446 46 F N 2.561 122.435 119.950 -0.127 0.000 2.250 46 F HA -0.056 4.447 4.527 -0.039 0.000 0.301 46 F C 1.448 177.199 175.800 -0.081 0.000 1.077 46 F CA 1.615 59.572 58.000 -0.072 0.000 1.348 46 F CB -0.141 38.839 39.000 -0.033 0.000 1.040 46 F HN 0.170 nan 8.300 nan 0.000 0.509 47 D N -1.265 119.076 120.400 -0.099 0.000 2.398 47 D HA 0.063 4.682 4.640 -0.035 0.000 0.210 47 D C 2.032 178.199 176.300 -0.221 0.000 1.094 47 D CA 0.314 54.234 54.000 -0.134 0.000 0.839 47 D CB 0.401 41.151 40.800 -0.083 0.000 0.963 47 D HN 0.178 nan 8.370 nan 0.000 0.506 48 S N 0.172 115.662 115.700 -0.350 0.000 2.442 48 S HA -0.070 4.379 4.470 -0.035 0.000 0.236 48 S C 1.302 175.658 174.600 -0.408 0.000 1.007 48 S CA 0.702 58.652 58.200 -0.417 0.000 0.965 48 S CB -0.125 62.759 63.200 -0.527 0.000 0.773 48 S HN 0.281 nan 8.310 nan 0.000 0.504 49 F N 1.512 121.380 119.950 -0.136 0.000 2.714 49 F HA 0.191 4.702 4.527 -0.026 0.000 0.294 49 F C 2.334 178.083 175.800 -0.085 0.000 1.120 49 F CA 0.069 58.009 58.000 -0.101 0.000 1.398 49 F CB -0.080 38.860 39.000 -0.101 0.000 1.120 49 F HN 0.192 nan 8.300 nan 0.000 0.589 50 E N 0.469 120.717 120.200 0.079 0.000 2.201 50 E HA 0.082 4.412 4.350 -0.035 0.000 0.193 50 E C 0.325 176.923 176.600 -0.003 0.000 0.957 50 E CA 0.502 56.924 56.400 0.038 0.000 0.858 50 E CB -0.324 29.389 29.700 0.022 0.000 0.816 50 E HN 0.215 nan 8.360 nan 0.000 0.475 51 S N 0.743 116.413 115.700 -0.049 0.000 2.654 51 S HA 0.665 5.114 4.470 -0.035 0.000 0.283 51 S C 0.224 174.762 174.600 -0.103 0.000 1.180 51 S CA -0.571 57.583 58.200 -0.076 0.000 1.021 51 S CB 1.371 64.514 63.200 -0.096 0.000 1.018 51 S HN 0.175 nan 8.310 nan 0.000 0.532 52 M N 1.523 121.055 119.600 -0.112 0.000 2.622 52 M HA 0.422 4.881 4.480 -0.035 0.000 0.276 52 M C -1.283 174.952 176.300 -0.108 0.000 1.265 52 M CA -0.907 54.325 55.300 -0.114 0.000 0.850 52 M CB 1.777 34.313 32.600 -0.107 0.000 1.720 52 M HN 0.472 nan 8.290 nan 0.000 0.465 53 N N 0.367 119.027 118.700 -0.067 0.000 2.482 53 N HA 0.663 5.383 4.740 -0.035 0.000 0.279 53 N C -1.291 174.217 175.510 -0.003 0.000 1.182 53 N CA -0.419 52.636 53.050 0.009 0.000 0.969 53 N CB 1.810 40.394 38.487 0.161 0.000 1.201 53 N HN 0.302 nan 8.380 nan 0.000 0.523 54 V N 0.805 120.743 119.914 0.040 0.000 2.513 54 V HA 0.415 4.514 4.120 -0.035 0.000 0.299 54 V C -0.063 176.110 176.094 0.132 0.000 1.035 54 V CA -0.915 61.402 62.300 0.028 0.000 0.889 54 V CB 1.680 33.470 31.823 -0.055 0.000 0.988 54 V HN 0.473 nan 8.190 nan 0.000 0.440 55 V N 3.842 123.825 119.914 0.115 0.000 2.384 55 V HA 0.673 4.772 4.120 -0.035 0.000 0.287 55 V C -0.615 175.559 176.094 0.134 0.000 1.020 55 V CA -0.625 61.769 62.300 0.157 0.000 0.850 55 V CB 1.186 33.089 31.823 0.134 0.000 0.987 55 V HN 0.650 nan 8.190 nan 0.000 0.436 56 L N 6.877 128.178 121.223 0.130 0.000 2.282 56 L HA 0.807 5.127 4.340 -0.035 0.000 0.288 56 L C 0.057 176.979 176.870 0.086 0.000 1.033 56 L CA -0.482 54.407 54.840 0.082 0.000 0.807 56 L CB 1.531 43.614 42.059 0.039 0.000 1.209 56 L HN 0.886 nan 8.230 nan 0.000 0.423 57 M N 1.042 120.684 119.600 0.070 0.000 2.531 57 M HA 0.750 5.209 4.480 -0.035 0.000 0.286 57 M C -0.225 176.090 176.300 0.025 0.000 1.232 57 M CA -0.640 54.691 55.300 0.052 0.000 0.877 57 M CB 1.975 34.656 32.600 0.136 0.000 1.726 57 M HN 0.446 nan 8.290 nan 0.000 0.463 58 G N 0.896 109.690 108.800 -0.010 0.000 2.569 58 G HA2 0.250 4.189 3.960 -0.035 0.000 0.249 58 G HA3 0.250 4.189 3.960 -0.035 0.000 0.249 58 G C 0.345 175.270 174.900 0.042 0.000 1.216 58 G CA -0.557 44.535 45.100 -0.014 0.000 0.845 58 G HN 0.992 nan 8.290 nan 0.000 0.568 59 R N 0.486 121.006 120.500 0.032 0.000 2.092 59 R HA -0.063 4.257 4.340 -0.035 0.000 0.231 59 R C 2.131 178.500 176.300 0.115 0.000 1.119 59 R CA 1.457 57.603 56.100 0.077 0.000 0.970 59 R CB -0.264 30.052 30.300 0.026 0.000 0.864 59 R HN 0.609 nan 8.270 nan 0.000 0.440 60 K N -0.391 120.040 120.400 0.052 0.000 2.057 60 K HA -0.071 4.229 4.320 -0.035 0.000 0.207 60 K C 2.041 178.658 176.600 0.029 0.000 1.049 60 K CA 1.997 58.304 56.287 0.033 0.000 0.931 60 K CB -0.158 32.341 32.500 -0.002 0.000 0.714 60 K HN 0.186 nan 8.250 nan 0.000 0.440 61 T N 0.965 115.532 114.554 0.021 0.000 2.788 61 T HA -0.192 4.138 4.350 -0.035 0.000 0.268 61 T C 1.220 175.958 174.700 0.063 0.000 1.044 61 T CA 1.089 63.191 62.100 0.004 0.000 1.139 61 T CB -0.255 68.598 68.868 -0.025 0.000 0.867 61 T HN 0.465 nan 8.240 nan 0.000 0.454 62 W N 2.384 123.665 121.300 -0.031 0.000 2.335 62 W HA -0.123 4.516 4.660 -0.036 0.000 0.311 62 W C 1.474 177.986 176.519 -0.011 0.000 1.213 62 W CA 1.210 58.549 57.345 -0.010 0.000 1.274 62 W CB -0.318 29.139 29.460 -0.005 0.000 1.148 62 W HN 0.372 nan 8.180 nan 0.000 0.498 63 E N 0.158 120.409 120.200 0.086 0.000 2.463 63 E HA -0.131 4.198 4.350 -0.035 0.000 0.201 63 E C 2.095 178.625 176.600 -0.115 0.000 1.045 63 E CA 1.037 57.417 56.400 -0.033 0.000 0.872 63 E CB -0.021 29.707 29.700 0.047 0.000 0.797 63 E HN 0.095 nan 8.360 nan 0.000 0.538 64 S N 0.164 115.789 115.700 -0.125 0.000 2.492 64 S HA 0.125 4.574 4.470 -0.035 0.000 0.218 64 S C 0.810 175.324 174.600 -0.143 0.000 1.016 64 S CA -0.112 58.013 58.200 -0.126 0.000 0.916 64 S CB 0.358 63.488 63.200 -0.117 0.000 0.791 64 S HN 0.110 nan 8.310 nan 0.000 0.513 65 I N 3.120 123.577 120.570 -0.189 0.000 2.496 65 I HA 0.197 4.347 4.170 -0.035 0.000 0.285 65 I C -2.495 173.558 176.117 -0.105 0.000 1.080 65 I CA -2.408 58.809 61.300 -0.138 0.000 1.404 65 I CB 0.510 38.392 38.000 -0.196 0.000 1.403 65 I HN -0.105 nan 8.210 nan 0.000 0.539 66 P HA 0.004 nan 4.420 nan 0.000 0.264 66 P C 0.769 178.011 177.300 -0.097 0.000 1.183 66 P CA 0.061 63.201 63.100 0.066 0.000 0.763 66 P CB 0.452 32.371 31.700 0.365 0.000 0.807 67 L N 2.022 123.148 121.223 -0.161 0.000 2.270 67 L HA -0.263 4.056 4.340 -0.035 0.000 0.217 67 L C 2.300 179.024 176.870 -0.244 0.000 1.107 67 L CA 1.569 56.293 54.840 -0.193 0.000 0.772 67 L CB -0.746 41.229 42.059 -0.139 0.000 0.902 67 L HN 0.546 nan 8.230 nan 0.000 0.439 68 Q N 0.032 119.608 119.800 -0.373 0.000 2.311 68 Q HA -0.099 4.221 4.340 -0.035 0.000 0.203 68 Q C 0.912 176.448 176.000 -0.774 0.000 0.954 68 Q CA 0.979 56.407 55.803 -0.625 0.000 0.885 68 Q CB 0.268 28.466 28.738 -0.900 0.000 0.963 68 Q HN 0.503 nan 8.270 nan 0.000 0.471 69 F N 0.169 120.062 119.950 -0.095 0.000 2.791 69 F HA 0.417 4.925 4.527 -0.031 0.000 0.308 69 F C -0.165 175.560 175.800 -0.124 0.000 1.138 69 F CA -0.332 57.619 58.000 -0.080 0.000 1.294 69 F CB 0.676 39.638 39.000 -0.063 0.000 0.975 69 F HN -0.222 nan 8.300 nan 0.000 0.512 70 R N 1.774 122.223 120.500 -0.086 0.000 2.393 70 R HA 0.438 4.757 4.340 -0.035 0.000 0.315 70 R C -2.500 173.778 176.300 -0.037 0.000 0.952 70 R CA -1.591 54.391 56.100 -0.196 0.000 0.842 70 R CB 1.641 31.657 30.300 -0.473 0.000 1.163 70 R HN -0.056 nan 8.270 nan 0.000 0.450 71 P HA 0.182 nan 4.420 nan 0.000 0.278 71 P C -0.430 176.945 177.300 0.124 0.000 1.266 71 P CA -0.581 62.632 63.100 0.188 0.000 0.807 71 P CB 0.742 32.621 31.700 0.298 0.000 1.094 72 L N 0.778 122.090 121.223 0.149 0.000 2.513 72 L HA 0.109 4.428 4.340 -0.035 0.000 0.272 72 L C 1.079 177.996 176.870 0.078 0.000 1.187 72 L CA 0.088 54.994 54.840 0.110 0.000 0.895 72 L CB -0.381 41.745 42.059 0.111 0.000 1.147 72 L HN 0.274 nan 8.230 nan 0.000 0.483 73 K N 2.282 122.718 120.400 0.059 0.000 2.322 73 K HA 0.263 4.562 4.320 -0.035 0.000 0.283 73 K C 0.990 177.595 176.600 0.008 0.000 1.042 73 K CA 0.569 56.878 56.287 0.038 0.000 0.958 73 K CB 0.885 33.410 32.500 0.042 0.000 0.984 73 K HN 0.877 nan 8.250 nan 0.000 0.473 74 G N 2.613 111.416 108.800 0.005 0.000 2.159 74 G HA2 -0.299 3.640 3.960 -0.035 0.000 0.256 74 G HA3 -0.299 3.640 3.960 -0.035 0.000 0.256 74 G C -0.116 174.765 174.900 -0.031 0.000 0.977 74 G CA 0.057 45.147 45.100 -0.017 0.000 0.652 74 G HN 0.575 nan 8.290 nan 0.000 0.531 75 R N -0.946 119.545 120.500 -0.015 0.000 2.744 75 R HA 0.665 4.984 4.340 -0.035 0.000 0.279 75 R C -0.099 176.209 176.300 0.013 0.000 0.977 75 R CA -1.033 55.057 56.100 -0.016 0.000 0.906 75 R CB 1.523 31.810 30.300 -0.022 0.000 1.197 75 R HN 0.170 nan 8.270 nan 0.000 0.463 76 I N 2.223 122.790 120.570 -0.005 0.000 2.396 76 I HA 0.124 4.273 4.170 -0.035 0.000 0.289 76 I C -0.057 176.107 176.117 0.080 0.000 1.056 76 I CA 0.060 61.376 61.300 0.027 0.000 1.365 76 I CB 0.557 38.514 38.000 -0.072 0.000 1.407 76 I HN 0.359 nan 8.210 nan 0.000 0.509 77 N N 6.124 124.893 118.700 0.116 0.000 2.421 77 N HA 0.500 5.219 4.740 -0.035 0.000 0.285 77 N C -1.165 174.408 175.510 0.105 0.000 1.027 77 N CA -0.565 52.562 53.050 0.130 0.000 0.918 77 N CB 2.539 41.140 38.487 0.190 0.000 1.152 77 N HN 0.203 nan 8.380 nan 0.000 0.485 78 V N 2.417 122.382 119.914 0.085 0.000 2.577 78 V HA 0.288 4.387 4.120 -0.035 0.000 0.303 78 V C -0.082 176.006 176.094 -0.009 0.000 1.042 78 V CA -0.826 61.505 62.300 0.051 0.000 0.872 78 V CB 1.948 33.811 31.823 0.066 0.000 0.998 78 V HN 0.327 nan 8.190 nan 0.000 0.423 79 V N 5.573 125.428 119.914 -0.098 0.000 2.394 79 V HA 0.472 4.571 4.120 -0.035 0.000 0.282 79 V C -0.098 175.949 176.094 -0.078 0.000 1.031 79 V CA -0.584 61.644 62.300 -0.120 0.000 0.881 79 V CB 1.688 33.313 31.823 -0.329 0.000 0.982 79 V HN 0.584 nan 8.190 nan 0.000 0.451 80 I N 4.174 124.720 120.570 -0.041 0.000 2.325 80 I HA 0.526 4.675 4.170 -0.035 0.000 0.291 80 I C 0.284 176.378 176.117 -0.038 0.000 1.019 80 I CA 0.432 61.713 61.300 -0.031 0.000 1.302 80 I CB 0.958 38.950 38.000 -0.014 0.000 1.401 80 I HN 0.754 nan 8.210 nan 0.000 0.485 81 T N 6.361 120.888 114.554 -0.046 0.000 3.097 81 T HA 0.382 4.711 4.350 -0.035 0.000 0.332 81 T C 0.795 175.465 174.700 -0.049 0.000 1.269 81 T CA -0.578 61.495 62.100 -0.045 0.000 1.076 81 T CB 1.390 70.222 68.868 -0.060 0.000 1.209 81 T HN 0.656 nan 8.240 nan 0.000 0.474 82 R N 2.575 123.049 120.500 -0.043 0.000 2.090 82 R HA 0.108 4.427 4.340 -0.035 0.000 0.219 82 R C 0.642 176.913 176.300 -0.047 0.000 1.100 82 R CA 0.561 56.630 56.100 -0.051 0.000 0.991 82 R CB -0.270 30.006 30.300 -0.041 0.000 0.893 82 R HN 0.469 nan 8.270 nan 0.000 0.443 83 N N 2.577 121.255 118.700 -0.037 0.000 2.683 83 N HA -0.034 4.685 4.740 -0.035 0.000 0.256 83 N C -1.030 174.458 175.510 -0.036 0.000 1.270 83 N CA 0.122 53.154 53.050 -0.031 0.000 0.954 83 N CB -0.156 38.318 38.487 -0.021 0.000 1.289 83 N HN 0.223 nan 8.380 nan 0.000 0.508 84 E N -1.413 118.760 120.200 -0.046 0.000 2.159 84 E HA 0.161 4.490 4.350 -0.035 0.000 0.272 84 E C 0.237 176.813 176.600 -0.041 0.000 1.138 84 E CA -0.135 56.233 56.400 -0.053 0.000 0.915 84 E CB 0.742 30.407 29.700 -0.058 0.000 1.028 84 E HN 0.004 nan 8.360 nan 0.000 0.423 85 S N 2.763 118.442 115.700 -0.036 0.000 2.541 85 S HA 0.222 4.672 4.470 -0.035 0.000 0.219 85 S C -0.079 174.504 174.600 -0.028 0.000 1.025 85 S CA 0.151 58.335 58.200 -0.026 0.000 0.917 85 S CB -0.140 63.048 63.200 -0.019 0.000 0.859 85 S HN 0.535 nan 8.310 nan 0.000 0.584 86 L N 1.068 122.272 121.223 -0.031 0.000 2.676 86 L HA 0.652 4.971 4.340 -0.035 0.000 0.262 86 L C -1.739 175.104 176.870 -0.045 0.000 0.965 86 L CA -0.948 53.872 54.840 -0.033 0.000 0.920 86 L CB 0.573 42.620 42.059 -0.020 0.000 1.260 86 L HN -0.105 nan 8.230 nan 0.000 0.422 87 D N 2.711 123.067 120.400 -0.073 0.000 2.274 87 D HA 0.440 5.059 4.640 -0.035 0.000 0.239 87 D C -0.562 175.682 176.300 -0.094 0.000 1.104 87 D CA -0.159 53.769 54.000 -0.120 0.000 0.840 87 D CB 1.494 42.172 40.800 -0.203 0.000 1.100 87 D HN 0.855 nan 8.370 nan 0.000 0.477 88 L N 3.883 125.072 121.223 -0.057 0.000 2.331 88 L HA 0.689 5.008 4.340 -0.035 0.000 0.278 88 L C 0.006 176.865 176.870 -0.018 0.000 1.106 88 L CA 0.165 54.997 54.840 -0.012 0.000 0.824 88 L CB 0.237 42.319 42.059 0.039 0.000 1.142 88 L HN 0.625 nan 8.230 nan 0.000 0.443 89 G N 3.077 111.865 108.800 -0.019 0.000 2.226 89 G HA2 -0.044 3.895 3.960 -0.035 0.000 0.257 89 G HA3 -0.044 3.895 3.960 -0.035 0.000 0.257 89 G C -1.288 173.584 174.900 -0.047 0.000 1.732 89 G CA -0.893 44.195 45.100 -0.019 0.000 0.914 89 G HN 0.687 nan 8.290 nan 0.000 0.742 90 N N 0.884 119.571 118.700 -0.021 0.000 3.259 90 N HA 0.473 5.193 4.740 -0.035 0.000 0.308 90 N C 1.109 176.587 175.510 -0.053 0.000 1.334 90 N CA 0.826 53.860 53.050 -0.027 0.000 1.202 90 N CB 0.842 39.327 38.487 -0.003 0.000 1.485 90 N HN 1.746 nan 8.380 nan 0.000 0.549 91 G N -0.058 108.674 108.800 -0.114 0.000 2.245 91 G HA2 -0.178 3.761 3.960 -0.035 0.000 0.130 91 G HA3 -0.178 3.761 3.960 -0.035 0.000 0.130 91 G C -0.664 174.006 174.900 -0.384 0.000 1.040 91 G CA -0.730 44.243 45.100 -0.211 0.000 0.713 91 G HN 0.229 nan 8.290 nan 0.000 0.488 92 I N 2.812 123.179 120.570 -0.338 0.000 2.330 92 I HA 0.435 4.584 4.170 -0.035 0.000 0.289 92 I C 0.555 176.450 176.117 -0.369 0.000 1.001 92 I CA -1.543 59.556 61.300 -0.335 0.000 1.193 92 I CB 0.728 38.537 38.000 -0.318 0.000 1.345 92 I HN 0.192 nan 8.210 nan 0.000 0.461 93 H N 3.750 122.771 119.070 -0.081 0.000 2.505 93 H HA 0.437 4.972 4.556 -0.036 0.000 0.351 93 H C -0.225 175.030 175.328 -0.121 0.000 1.151 93 H CA -0.385 55.621 56.048 -0.070 0.000 1.339 93 H CB 1.639 31.396 29.762 -0.008 0.000 1.483 93 H HN 0.390 nan 8.280 nan 0.000 0.558 94 S N 0.058 115.775 115.700 0.027 0.000 2.513 94 S HA 0.703 5.152 4.470 -0.035 0.000 0.299 94 S C -1.024 173.570 174.600 -0.009 0.000 1.087 94 S CA -0.496 57.676 58.200 -0.047 0.000 1.012 94 S CB 0.993 64.146 63.200 -0.079 0.000 1.044 94 S HN 0.867 nan 8.310 nan 0.000 0.485 95 A N 3.040 125.850 122.820 -0.018 0.000 2.574 95 A HA 0.556 4.855 4.320 -0.035 0.000 0.297 95 A C 0.294 177.865 177.584 -0.022 0.000 1.062 95 A CA -0.751 51.288 52.037 0.004 0.000 0.686 95 A CB 1.148 20.171 19.000 0.038 0.000 1.285 95 A HN 0.884 nan 8.150 nan 0.000 0.403 96 K N 0.165 120.527 120.400 -0.063 0.000 2.432 96 K HA 0.162 4.461 4.320 -0.035 0.000 0.196 96 K C 0.446 177.012 176.600 -0.057 0.000 1.038 96 K CA 1.277 57.496 56.287 -0.112 0.000 0.986 96 K CB -0.097 32.264 32.500 -0.232 0.000 0.782 96 K HN 1.026 nan 8.250 nan 0.000 0.485 97 S N -0.961 114.763 115.700 0.040 0.000 2.615 97 S HA 0.180 4.630 4.470 -0.035 0.000 0.269 97 S C 0.313 174.981 174.600 0.113 0.000 1.161 97 S CA -0.964 57.294 58.200 0.098 0.000 0.817 97 S CB 0.931 64.244 63.200 0.189 0.000 1.131 97 S HN 0.010 nan 8.310 nan 0.000 0.467 98 L N 1.207 122.484 121.223 0.089 0.000 2.012 98 L HA 0.022 4.341 4.340 -0.035 0.000 0.210 98 L C 1.877 178.774 176.870 0.045 0.000 1.073 98 L CA 2.231 57.098 54.840 0.046 0.000 0.748 98 L CB -1.084 41.003 42.059 0.046 0.000 0.891 98 L HN 0.868 nan 8.230 nan 0.000 0.431 99 D N -1.913 118.551 120.400 0.106 0.000 2.224 99 D HA -0.168 4.451 4.640 -0.035 0.000 0.205 99 D C 1.939 178.220 176.300 -0.032 0.000 0.965 99 D CA 0.869 54.908 54.000 0.065 0.000 0.852 99 D CB 0.015 40.856 40.800 0.067 0.000 0.947 99 D HN 0.550 nan 8.370 nan 0.000 0.494 100 H N 0.466 119.549 119.070 0.022 0.000 2.389 100 H HA -0.011 4.524 4.556 -0.035 0.000 0.299 100 H C 2.065 177.380 175.328 -0.022 0.000 1.081 100 H CA 1.224 57.275 56.048 0.005 0.000 1.345 100 H CB 0.262 30.026 29.762 0.003 0.000 1.393 100 H HN 0.084 nan 8.280 nan 0.000 0.520 101 A N 1.104 123.963 122.820 0.065 0.000 1.898 101 A HA -0.092 4.207 4.320 -0.035 0.000 0.216 101 A C 2.673 180.192 177.584 -0.110 0.000 1.181 101 A CA 0.763 52.787 52.037 -0.021 0.000 0.620 101 A CB -0.775 18.208 19.000 -0.028 0.000 0.819 101 A HN 0.243 nan 8.150 nan 0.000 0.442 102 L N -0.012 121.127 121.223 -0.141 0.000 2.012 102 L HA -0.258 4.061 4.340 -0.035 0.000 0.210 102 L C 2.785 179.502 176.870 -0.256 0.000 1.073 102 L CA 2.022 56.679 54.840 -0.305 0.000 0.748 102 L CB -0.735 41.219 42.059 -0.175 0.000 0.891 102 L HN 0.737 nan 8.230 nan 0.000 0.431 103 E N 0.485 120.663 120.200 -0.037 0.000 2.150 103 E HA -0.252 4.077 4.350 -0.035 0.000 0.193 103 E C 2.218 178.832 176.600 0.023 0.000 0.985 103 E CA 1.098 57.537 56.400 0.064 0.000 0.814 103 E CB -0.358 29.355 29.700 0.022 0.000 0.752 103 E HN 0.359 nan 8.360 nan 0.000 0.466 104 L N 1.424 122.628 121.223 -0.032 0.000 2.027 104 L HA -0.062 4.257 4.340 -0.035 0.000 0.206 104 L C 2.138 178.959 176.870 -0.081 0.000 1.074 104 L CA 1.586 56.393 54.840 -0.055 0.000 0.745 104 L CB -0.771 41.255 42.059 -0.056 0.000 0.898 104 L HN 0.215 nan 8.230 nan 0.000 0.433 105 L N -1.607 119.549 121.223 -0.112 0.000 2.093 105 L HA -0.201 4.118 4.340 -0.035 0.000 0.208 105 L C 2.550 179.495 176.870 0.126 0.000 1.085 105 L CA 0.979 55.822 54.840 0.005 0.000 0.755 105 L CB -0.844 41.106 42.059 -0.183 0.000 0.904 105 L HN 0.219 nan 8.230 nan 0.000 0.435 106 Y N 0.012 120.344 120.300 0.053 0.000 2.352 106 Y HA -0.197 4.332 4.550 -0.035 0.000 0.292 106 Y C 2.778 178.687 175.900 0.015 0.000 1.136 106 Y CA 1.038 59.161 58.100 0.039 0.000 1.227 106 Y CB -0.569 37.900 38.460 0.015 0.000 0.991 106 Y HN 0.149 nan 8.280 nan 0.000 0.545 107 R N -0.483 120.095 120.500 0.130 0.000 2.057 107 R HA -0.070 4.249 4.340 -0.035 0.000 0.224 107 R C 1.879 178.145 176.300 -0.056 0.000 1.136 107 R CA 1.743 57.862 56.100 0.031 0.000 0.968 107 R CB -0.375 29.928 30.300 0.005 0.000 0.863 107 R HN 0.104 nan 8.270 nan 0.000 0.433 108 T N -0.291 114.173 114.554 -0.151 0.000 2.962 108 T HA -0.074 4.256 4.350 -0.035 0.000 0.270 108 T C -0.189 174.102 174.700 -0.681 0.000 1.088 108 T CA 1.028 62.874 62.100 -0.422 0.000 1.127 108 T CB -0.073 68.455 68.868 -0.567 0.000 0.883 108 T HN 0.271 nan 8.240 nan 0.000 0.493 109 Y N 1.030 121.331 120.300 0.003 0.000 2.495 109 Y HA 0.584 5.115 4.550 -0.031 0.000 0.362 109 Y C 0.797 176.726 175.900 0.048 0.000 0.956 109 Y CA -1.240 56.875 58.100 0.024 0.000 1.127 109 Y CB 0.505 38.977 38.460 0.019 0.000 1.173 109 Y HN 0.086 nan 8.280 nan 0.000 0.639 110 G N -0.343 108.522 108.800 0.107 0.000 2.601 110 G HA2 0.325 4.265 3.960 -0.035 0.000 0.317 110 G HA3 0.325 4.265 3.960 -0.035 0.000 0.317 110 G C 0.926 175.861 174.900 0.059 0.000 1.246 110 G CA -0.204 44.947 45.100 0.085 0.000 1.012 110 G HN 0.331 nan 8.290 nan 0.000 0.494 111 S N -1.045 114.679 115.700 0.041 0.000 2.474 111 S HA -0.295 4.154 4.470 -0.035 0.000 0.261 111 S C 1.509 176.124 174.600 0.025 0.000 1.099 111 S CA 2.463 60.681 58.200 0.030 0.000 1.048 111 S CB -0.267 62.942 63.200 0.015 0.000 0.851 111 S HN 0.662 nan 8.310 nan 0.000 0.480 112 E N 0.907 121.118 120.200 0.019 0.000 2.465 112 E HA 0.226 4.556 4.350 -0.035 0.000 0.191 112 E C -0.150 176.457 176.600 0.012 0.000 1.053 112 E CA -0.043 56.362 56.400 0.009 0.000 0.869 112 E CB 0.102 29.800 29.700 -0.003 0.000 0.977 112 E HN 0.508 nan 8.360 nan 0.000 0.483 113 S N -0.494 115.226 115.700 0.034 0.000 2.475 113 S HA 0.203 4.652 4.470 -0.035 0.000 0.298 113 S C 0.625 175.269 174.600 0.072 0.000 1.119 113 S CA -0.337 57.897 58.200 0.056 0.000 1.085 113 S CB 1.665 64.926 63.200 0.102 0.000 1.028 113 S HN 0.105 nan 8.310 nan 0.000 0.489 114 S N 3.133 118.874 115.700 0.068 0.000 2.522 114 S HA 0.149 4.598 4.470 -0.035 0.000 0.227 114 S C 0.131 174.781 174.600 0.083 0.000 0.986 114 S CA 0.212 58.447 58.200 0.059 0.000 0.929 114 S CB -0.049 63.178 63.200 0.045 0.000 0.769 114 S HN 0.531 nan 8.310 nan 0.000 0.529 115 V N 3.021 123.019 119.914 0.139 0.000 2.444 115 V HA 0.505 4.605 4.120 -0.035 0.000 0.294 115 V C -0.805 175.404 176.094 0.191 0.000 1.022 115 V CA -0.882 61.514 62.300 0.159 0.000 0.850 115 V CB 1.813 33.775 31.823 0.233 0.000 0.992 115 V HN 0.217 nan 8.190 nan 0.000 0.426 116 Q N 3.594 123.440 119.800 0.076 0.000 2.257 116 Q HA 0.619 4.939 4.340 -0.035 0.000 0.262 116 Q C -0.667 175.303 176.000 -0.050 0.000 0.997 116 Q CA -0.616 55.214 55.803 0.046 0.000 0.873 116 Q CB 3.047 31.806 28.738 0.036 0.000 1.312 116 Q HN 0.625 nan 8.270 nan 0.000 0.450 117 I N 1.720 122.263 120.570 -0.046 0.000 2.353 117 I HA 0.152 4.301 4.170 -0.035 0.000 0.293 117 I C 1.417 177.496 176.117 -0.063 0.000 0.992 117 I CA -0.146 61.092 61.300 -0.103 0.000 1.268 117 I CB 1.147 39.086 38.000 -0.102 0.000 1.387 117 I HN 0.664 nan 8.210 nan 0.000 0.478 118 N N 5.892 124.538 118.700 -0.090 0.000 2.349 118 N HA 0.172 4.891 4.740 -0.035 0.000 0.202 118 N C 0.308 175.762 175.510 -0.094 0.000 1.041 118 N CA 0.156 53.149 53.050 -0.095 0.000 0.970 118 N CB 0.625 39.029 38.487 -0.138 0.000 1.173 118 N HN 0.508 nan 8.380 nan 0.000 0.493 119 R N 0.232 120.667 120.500 -0.108 0.000 2.778 119 R HA 0.488 4.807 4.340 -0.035 0.000 0.277 119 R C -0.985 175.200 176.300 -0.191 0.000 0.977 119 R CA -0.793 55.198 56.100 -0.182 0.000 0.950 119 R CB 1.980 32.119 30.300 -0.268 0.000 1.165 119 R HN 0.269 nan 8.270 nan 0.000 0.474 120 I N 2.597 122.989 120.570 -0.297 0.000 2.389 120 I HA 0.372 4.521 4.170 -0.035 0.000 0.288 120 I C -0.702 175.201 176.117 -0.357 0.000 0.999 120 I CA -0.862 60.314 61.300 -0.207 0.000 1.129 120 I CB 0.817 38.732 38.000 -0.141 0.000 1.288 120 I HN 0.456 nan 8.210 nan 0.000 0.444 121 F N 4.801 124.779 119.950 0.047 0.000 2.507 121 F HA 0.517 5.023 4.527 -0.035 0.000 0.325 121 F C 0.229 176.086 175.800 0.094 0.000 1.116 121 F CA -0.988 57.064 58.000 0.087 0.000 0.930 121 F CB 2.025 41.075 39.000 0.082 0.000 1.146 121 F HN 0.026 nan 8.300 nan 0.000 0.447 122 V N 5.150 125.254 119.914 0.316 0.000 2.406 122 V HA 0.205 4.305 4.120 -0.035 0.000 0.272 122 V C 0.792 177.099 176.094 0.356 0.000 1.043 122 V CA -0.352 62.100 62.300 0.254 0.000 0.915 122 V CB 1.077 33.028 31.823 0.213 0.000 0.988 122 V HN 0.800 nan 8.190 nan 0.000 0.466 123 I N 1.900 122.628 120.570 0.262 0.000 3.976 123 I HA 0.755 4.905 4.170 -0.035 0.000 0.337 123 I C 0.644 176.799 176.117 0.063 0.000 1.359 123 I CA 0.201 61.682 61.300 0.301 0.000 1.098 123 I CB 0.267 38.512 38.000 0.409 0.000 1.027 123 I HN 0.748 nan 8.210 nan 0.000 0.394 124 G N 0.269 108.865 108.800 -0.339 0.000 2.355 124 G HA2 0.248 4.187 3.960 -0.035 0.000 0.619 124 G HA3 0.248 4.187 3.960 -0.035 0.000 0.619 124 G C -0.399 174.210 174.900 -0.484 0.000 1.337 124 G CA -0.551 44.029 45.100 -0.868 0.000 0.993 124 G HN 0.498 nan 8.290 nan 0.000 0.599 125 G N -1.146 107.408 108.800 -0.409 0.000 2.641 125 G HA2 0.727 4.666 3.960 -0.035 0.000 0.239 125 G HA3 0.727 4.666 3.960 -0.035 0.000 0.239 125 G C 1.617 176.277 174.900 -0.400 0.000 1.402 125 G CA 1.178 46.039 45.100 -0.397 0.000 1.046 125 G HN 1.982 nan 8.290 nan 0.000 0.565 126 A N -0.899 121.891 122.820 -0.051 0.000 1.903 126 A HA -0.192 4.108 4.320 -0.035 0.000 0.219 126 A C 2.307 179.893 177.584 0.003 0.000 1.191 126 A CA 2.469 54.560 52.037 0.090 0.000 0.638 126 A CB -0.842 18.212 19.000 0.089 0.000 0.823 126 A HN 0.668 nan 8.150 nan 0.000 0.451 127 Q N -0.927 118.853 119.800 -0.033 0.000 2.084 127 Q HA -0.042 4.277 4.340 -0.035 0.000 0.202 127 Q C 2.192 178.171 176.000 -0.035 0.000 0.978 127 Q CA 1.275 57.061 55.803 -0.028 0.000 0.844 127 Q CB -0.277 28.449 28.738 -0.020 0.000 0.898 127 Q HN 0.680 nan 8.270 nan 0.000 0.426 128 L N -0.273 120.901 121.223 -0.081 0.000 2.093 128 L HA -0.182 4.138 4.340 -0.035 0.000 0.208 128 L C 1.908 178.774 176.870 -0.006 0.000 1.085 128 L CA 1.234 56.033 54.840 -0.068 0.000 0.755 128 L CB -0.161 41.824 42.059 -0.123 0.000 0.904 128 L HN 0.285 nan 8.230 nan 0.000 0.435 129 Y N 0.748 121.025 120.300 -0.038 0.000 2.207 129 Y HA -0.264 4.264 4.550 -0.036 0.000 0.287 129 Y C 2.632 178.423 175.900 -0.181 0.000 1.156 129 Y CA 1.144 59.184 58.100 -0.100 0.000 1.182 129 Y CB -0.584 37.765 38.460 -0.186 0.000 0.979 129 Y HN 0.156 nan 8.280 nan 0.000 0.521 130 K N -0.331 120.060 120.400 -0.015 0.000 2.026 130 K HA -0.151 4.148 4.320 -0.035 0.000 0.208 130 K C 2.415 179.013 176.600 -0.003 0.000 1.048 130 K CA 1.289 57.539 56.287 -0.062 0.000 0.929 130 K CB -0.489 31.982 32.500 -0.050 0.000 0.713 130 K HN 0.255 nan 8.250 nan 0.000 0.439 131 A N 1.690 124.527 122.820 0.029 0.000 1.902 131 A HA -0.113 4.187 4.320 -0.035 0.000 0.217 131 A C 2.410 180.056 177.584 0.104 0.000 1.181 131 A CA 1.879 53.954 52.037 0.064 0.000 0.623 131 A CB -0.662 18.374 19.000 0.061 0.000 0.818 131 A HN 0.349 nan 8.150 nan 0.000 0.443 132 A N -1.067 121.815 122.820 0.103 0.000 1.930 132 A HA -0.075 4.224 4.320 -0.035 0.000 0.217 132 A C 2.110 179.785 177.584 0.151 0.000 1.175 132 A CA 1.819 53.935 52.037 0.132 0.000 0.627 132 A CB -0.459 18.622 19.000 0.135 0.000 0.815 132 A HN 0.412 nan 8.150 nan 0.000 0.443 133 M N 0.129 119.782 119.600 0.088 0.000 2.149 133 M HA -0.122 4.337 4.480 -0.035 0.000 0.261 133 M C 0.933 177.288 176.300 0.092 0.000 1.064 133 M CA 1.336 56.672 55.300 0.059 0.000 1.102 133 M CB -1.313 31.244 32.600 -0.072 0.000 1.369 133 M HN 0.307 nan 8.290 nan 0.000 0.408 134 D N -1.458 118.993 120.400 0.085 0.000 2.348 134 D HA -0.019 4.600 4.640 -0.035 0.000 0.211 134 D C 0.457 176.804 176.300 0.079 0.000 0.998 134 D CA 0.332 54.378 54.000 0.077 0.000 0.873 134 D CB -0.309 40.524 40.800 0.056 0.000 0.925 134 D HN 0.394 nan 8.370 nan 0.000 0.524 135 H N 1.265 120.367 119.070 0.055 0.000 2.803 135 H HA 0.079 4.614 4.556 -0.034 0.000 0.330 135 H C -1.369 173.992 175.328 0.054 0.000 1.057 135 H CA -1.144 54.936 56.048 0.053 0.000 1.458 135 H CB 1.449 31.245 29.762 0.057 0.000 1.470 135 H HN -0.154 nan 8.280 nan 0.000 0.560 136 P HA -0.071 nan 4.420 nan 0.000 0.242 136 P C 0.167 177.529 177.300 0.102 0.000 1.197 136 P CA 0.813 63.892 63.100 -0.036 0.000 0.765 136 P CB 0.411 32.049 31.700 -0.103 0.000 0.936 137 K N -0.793 119.825 120.400 0.363 0.000 2.353 137 K HA 0.146 4.445 4.320 -0.035 0.000 0.195 137 K C 0.752 177.470 176.600 0.196 0.000 1.031 137 K CA -0.393 56.063 56.287 0.282 0.000 1.079 137 K CB 0.129 32.800 32.500 0.285 0.000 0.857 137 K HN 0.161 nan 8.250 nan 0.000 0.535 138 L N 4.279 125.636 121.223 0.224 0.000 2.385 138 L HA 0.039 4.358 4.340 -0.035 0.000 0.281 138 L C 0.211 177.183 176.870 0.170 0.000 1.106 138 L CA 1.116 56.065 54.840 0.181 0.000 0.856 138 L CB 0.228 42.410 42.059 0.205 0.000 1.186 138 L HN 0.215 nan 8.230 nan 0.000 0.453 139 D N 4.281 124.764 120.400 0.138 0.000 2.527 139 D HA 0.096 4.715 4.640 -0.035 0.000 0.224 139 D C 0.355 176.757 176.300 0.169 0.000 1.217 139 D CA -0.213 53.831 54.000 0.074 0.000 0.819 139 D CB 0.646 41.451 40.800 0.009 0.000 1.061 139 D HN 0.468 nan 8.370 nan 0.000 0.515 140 R N 0.305 120.947 120.500 0.238 0.000 2.566 140 R HA 0.582 4.902 4.340 -0.035 0.000 0.271 140 R C -1.705 174.623 176.300 0.048 0.000 1.071 140 R CA -0.585 55.597 56.100 0.135 0.000 0.915 140 R CB 1.724 31.920 30.300 -0.173 0.000 1.228 140 R HN -0.061 nan 8.270 nan 0.000 0.449 141 I N 4.996 125.546 120.570 -0.033 0.000 2.447 141 I HA 0.337 4.486 4.170 -0.035 0.000 0.287 141 I C -0.395 175.673 176.117 -0.082 0.000 1.023 141 I CA -0.907 60.245 61.300 -0.247 0.000 1.083 141 I CB 1.972 39.477 38.000 -0.825 0.000 1.245 141 I HN 0.408 nan 8.210 nan 0.000 0.434 142 M N 5.974 125.566 119.600 -0.015 0.000 2.069 142 M HA 0.496 4.955 4.480 -0.035 0.000 0.349 142 M C -0.066 176.307 176.300 0.122 0.000 1.194 142 M CA -0.268 55.106 55.300 0.123 0.000 1.081 142 M CB 0.690 33.415 32.600 0.208 0.000 1.500 142 M HN 0.575 nan 8.290 nan 0.000 0.438 143 A N 2.947 125.869 122.820 0.170 0.000 2.337 143 A HA 0.812 5.112 4.320 -0.035 0.000 0.329 143 A C -0.137 177.539 177.584 0.153 0.000 1.146 143 A CA -0.511 51.585 52.037 0.098 0.000 0.800 143 A CB 0.901 19.957 19.000 0.093 0.000 1.220 143 A HN 0.653 nan 8.150 nan 0.000 0.472 144 T N 3.716 118.303 114.554 0.055 0.000 2.772 144 T HA 0.432 4.761 4.350 -0.035 0.000 0.288 144 T C -0.128 174.440 174.700 -0.219 0.000 0.994 144 T CA -0.175 61.917 62.100 -0.012 0.000 0.951 144 T CB 0.152 69.015 68.868 -0.007 0.000 0.933 144 T HN 0.408 nan 8.240 nan 0.000 0.447 145 I N 4.626 125.034 120.570 -0.270 0.000 2.325 145 I HA 0.370 4.519 4.170 -0.035 0.000 0.291 145 I C 0.182 175.934 176.117 -0.608 0.000 1.019 145 I CA -0.788 60.223 61.300 -0.483 0.000 1.302 145 I CB 0.558 38.222 38.000 -0.560 0.000 1.401 145 I HN 0.580 nan 8.210 nan 0.000 0.485 146 I N 6.870 127.053 120.570 -0.644 0.000 2.330 146 I HA 0.153 4.302 4.170 -0.035 0.000 0.289 146 I C -0.429 175.410 176.117 -0.464 0.000 1.001 146 I CA -0.570 60.405 61.300 -0.542 0.000 1.193 146 I CB 0.655 38.196 38.000 -0.765 0.000 1.345 146 I HN 0.340 nan 8.210 nan 0.000 0.461 147 Y N 6.167 126.405 120.300 -0.105 0.000 2.930 147 Y HA 0.316 4.843 4.550 -0.038 0.000 0.386 147 Y C 0.449 176.337 175.900 -0.021 0.000 1.185 147 Y CA -0.169 57.891 58.100 -0.068 0.000 1.922 147 Y CB -0.233 38.192 38.460 -0.058 0.000 2.006 147 Y HN 0.421 nan 8.280 nan 0.000 0.431 148 K N 0.296 120.734 120.400 0.063 0.000 2.543 148 K HA 0.175 4.474 4.320 -0.035 0.000 0.255 148 K C -1.759 174.879 176.600 0.064 0.000 0.934 148 K CA -0.696 55.650 56.287 0.099 0.000 0.810 148 K CB 1.355 33.968 32.500 0.189 0.000 1.315 148 K HN -0.065 nan 8.250 nan 0.000 0.433 149 D N 4.684 125.137 120.400 0.088 0.000 2.453 149 D HA 0.231 4.850 4.640 -0.035 0.000 0.223 149 D C -0.576 175.810 176.300 0.143 0.000 1.183 149 D CA -0.117 53.944 54.000 0.103 0.000 0.933 149 D CB 0.025 40.889 40.800 0.107 0.000 1.038 149 D HN 0.421 nan 8.370 nan 0.000 0.513 150 I N 3.031 123.693 120.570 0.153 0.000 2.342 150 I HA 0.062 4.211 4.170 -0.035 0.000 0.291 150 I C 1.021 177.248 176.117 0.184 0.000 1.010 150 I CA -0.723 60.698 61.300 0.202 0.000 1.308 150 I CB 1.100 39.258 38.000 0.264 0.000 1.400 150 I HN 0.270 nan 8.210 nan 0.000 0.488 151 H N 6.094 125.227 119.070 0.105 0.000 3.070 151 H HA 0.106 4.642 4.556 -0.034 0.000 0.313 151 H C -1.041 174.306 175.328 0.031 0.000 0.997 151 H CA 0.146 56.243 56.048 0.082 0.000 1.438 151 H CB 0.585 30.390 29.762 0.072 0.000 1.455 151 H HN 0.609 nan 8.280 nan 0.000 0.575 152 C N 4.046 123.028 119.300 -0.530 0.000 2.971 152 C HA 0.121 4.560 4.460 -0.035 0.000 0.310 152 C C 0.651 175.264 174.990 -0.629 0.000 1.285 152 C CA -0.546 58.137 59.018 -0.558 0.000 1.593 152 C CB 1.787 29.188 27.740 -0.565 0.000 2.076 152 C HN 0.977 nan 8.230 nan 0.000 0.472 153 D N -0.678 119.461 120.400 -0.435 0.000 2.514 153 D HA 0.220 4.839 4.640 -0.035 0.000 0.225 153 D C -0.332 175.949 176.300 -0.032 0.000 1.159 153 D CA 0.205 54.126 54.000 -0.133 0.000 0.823 153 D CB 0.144 40.896 40.800 -0.081 0.000 1.097 153 D HN 0.212 nan 8.370 nan 0.000 0.519 154 V N 1.049 120.817 119.914 -0.244 0.000 2.588 154 V HA 0.511 4.610 4.120 -0.035 0.000 0.304 154 V C -1.223 174.707 176.094 -0.272 0.000 1.042 154 V CA -0.760 61.494 62.300 -0.076 0.000 0.877 154 V CB 1.659 33.455 31.823 -0.044 0.000 0.996 154 V HN -0.052 nan 8.190 nan 0.000 0.425 155 F N 3.056 123.058 119.950 0.087 0.000 2.538 155 F HA 0.567 5.073 4.527 -0.034 0.000 0.325 155 F C -0.152 175.751 175.800 0.173 0.000 1.066 155 F CA -0.966 57.123 58.000 0.148 0.000 0.946 155 F CB 1.535 40.604 39.000 0.115 0.000 1.199 155 F HN 0.434 nan 8.300 nan 0.000 0.473 156 F N 5.360 125.477 119.950 0.279 0.000 2.538 156 F HA 0.245 4.753 4.527 -0.031 0.000 0.371 156 F C -1.172 174.694 175.800 0.111 0.000 1.087 156 F CA -1.831 56.277 58.000 0.179 0.000 1.250 156 F CB 0.827 39.941 39.000 0.191 0.000 1.110 156 F HN 0.272 nan 8.300 nan 0.000 0.570 157 P HA -0.039 nan 4.420 nan 0.000 0.229 157 P C -0.340 176.803 177.300 -0.262 0.000 1.160 157 P CA 0.948 63.857 63.100 -0.319 0.000 0.777 157 P CB 0.625 32.125 31.700 -0.332 0.000 0.814 158 L N -0.251 120.810 121.223 -0.270 0.000 2.438 158 L HA 0.389 4.708 4.340 -0.035 0.000 0.270 158 L C -0.274 176.494 176.870 -0.171 0.000 0.972 158 L CA -0.778 53.933 54.840 -0.215 0.000 0.831 158 L CB 2.354 44.216 42.059 -0.329 0.000 1.273 158 L HN -0.380 nan 8.230 nan 0.000 0.405 159 K N 5.758 125.963 120.400 -0.324 0.000 2.307 159 K HA 0.090 4.389 4.320 -0.035 0.000 0.240 159 K C 0.772 177.296 176.600 -0.126 0.000 1.214 159 K CA -0.065 55.907 56.287 -0.524 0.000 1.149 159 K CB -0.134 32.111 32.500 -0.426 0.000 1.668 159 K HN 0.602 nan 8.250 nan 0.000 0.314 160 F N -0.067 119.709 119.950 -0.289 0.000 2.269 160 F HA -0.127 4.378 4.527 -0.037 0.000 0.301 160 F C 1.287 176.876 175.800 -0.352 0.000 1.082 160 F CA 0.684 58.419 58.000 -0.441 0.000 1.360 160 F CB -0.139 38.270 39.000 -0.984 0.000 1.041 160 F HN 0.067 nan 8.300 nan 0.000 0.512 161 R N 0.254 120.255 120.500 -0.831 0.000 2.300 161 R HA 0.113 4.432 4.340 -0.035 0.000 0.199 161 R C -0.435 175.826 176.300 -0.065 0.000 0.920 161 R CA -0.002 55.668 56.100 -0.717 0.000 1.046 161 R CB -0.372 29.390 30.300 -0.898 0.000 0.984 161 R HN 0.255 nan 8.270 nan 0.000 0.493 162 D N 0.980 121.419 120.400 0.065 0.000 2.329 162 D HA 0.025 4.644 4.640 -0.035 0.000 0.246 162 D C 0.815 177.232 176.300 0.196 0.000 1.111 162 D CA -0.193 53.896 54.000 0.148 0.000 0.941 162 D CB 1.054 41.938 40.800 0.140 0.000 1.169 162 D HN -0.180 nan 8.370 nan 0.000 0.441 163 K N 1.015 121.498 120.400 0.140 0.000 2.063 163 K HA -0.219 4.080 4.320 -0.035 0.000 0.208 163 K C 1.495 178.140 176.600 0.073 0.000 1.048 163 K CA 1.540 57.894 56.287 0.113 0.000 0.928 163 K CB 0.078 32.619 32.500 0.069 0.000 0.713 163 K HN 0.554 nan 8.250 nan 0.000 0.442 164 E N -0.964 119.239 120.200 0.005 0.000 2.209 164 E HA -0.216 4.113 4.350 -0.035 0.000 0.196 164 E C 1.033 177.433 176.600 -0.334 0.000 0.993 164 E CA 1.274 57.562 56.400 -0.186 0.000 0.819 164 E CB -0.361 29.156 29.700 -0.306 0.000 0.745 164 E HN 0.530 nan 8.360 nan 0.000 0.477 165 W N 1.589 122.977 121.300 0.146 0.000 3.239 165 W HA 0.175 4.815 4.660 -0.034 0.000 0.348 165 W C 1.890 178.576 176.519 0.278 0.000 1.183 165 W CA 0.252 57.739 57.345 0.236 0.000 1.819 165 W CB 0.589 30.246 29.460 0.329 0.000 1.091 165 W HN 0.100 nan 8.180 nan 0.000 0.629 166 S N -0.736 115.175 115.700 0.352 0.000 2.555 166 S HA -0.118 4.331 4.470 -0.035 0.000 0.230 166 S C 1.653 176.402 174.600 0.248 0.000 0.978 166 S CA 1.056 59.455 58.200 0.332 0.000 0.934 166 S CB -0.542 62.810 63.200 0.253 0.000 0.766 166 S HN 0.152 nan 8.310 nan 0.000 0.533 167 S N -0.016 115.800 115.700 0.193 0.000 2.517 167 S HA 0.247 4.696 4.470 -0.035 0.000 0.214 167 S C 1.397 176.074 174.600 0.130 0.000 0.991 167 S CA 0.219 58.494 58.200 0.125 0.000 0.906 167 S CB -0.143 63.094 63.200 0.062 0.000 0.789 167 S HN 0.337 nan 8.310 nan 0.000 0.513 168 V N -0.253 119.782 119.914 0.203 0.000 2.391 168 V HA 0.242 4.341 4.120 -0.035 0.000 0.237 168 V C 0.451 176.537 176.094 -0.015 0.000 1.046 168 V CA 0.237 62.594 62.300 0.096 0.000 1.053 168 V CB -0.487 31.496 31.823 0.267 0.000 0.704 168 V HN 0.543 nan 8.190 nan 0.000 0.475 169 W N 1.285 122.809 121.300 0.373 0.000 2.390 169 W HA 0.565 5.203 4.660 -0.037 0.000 0.312 169 W C -0.005 176.824 176.519 0.517 0.000 1.123 169 W CA -0.417 57.193 57.345 0.442 0.000 1.202 169 W CB 0.790 30.544 29.460 0.490 0.000 1.251 169 W HN -0.112 nan 8.180 nan 0.000 0.511 170 K N 2.929 123.705 120.400 0.626 0.000 2.427 170 K HA 0.301 4.600 4.320 -0.035 0.000 0.252 170 K C -0.880 175.670 176.600 -0.083 0.000 0.931 170 K CA -1.315 55.125 56.287 0.255 0.000 0.793 170 K CB 2.425 34.987 32.500 0.104 0.000 1.211 170 K HN 0.418 nan 8.250 nan 0.000 0.426 171 K N 2.427 122.419 120.400 -0.681 0.000 2.276 171 K HA 0.099 4.398 4.320 -0.035 0.000 0.283 171 K C -0.293 176.051 176.600 -0.427 0.000 1.044 171 K CA -0.246 55.404 56.287 -1.062 0.000 0.944 171 K CB 0.762 32.412 32.500 -1.416 0.000 1.012 171 K HN 0.351 nan 8.250 nan 0.000 0.472 172 E N 3.058 123.074 120.200 -0.307 0.000 2.319 172 E HA 0.129 4.458 4.350 -0.035 0.000 0.268 172 E C -0.549 175.986 176.600 -0.109 0.000 1.050 172 E CA -0.457 55.855 56.400 -0.147 0.000 0.878 172 E CB 1.071 30.710 29.700 -0.101 0.000 1.066 172 E HN 0.467 nan 8.360 nan 0.000 0.406 173 K N 0.694 121.059 120.400 -0.058 0.000 2.518 173 K HA -0.093 4.206 4.320 -0.035 0.000 0.276 173 K C 1.130 177.723 176.600 -0.013 0.000 0.974 173 K CA 0.289 56.565 56.287 -0.018 0.000 0.986 173 K CB 0.258 32.755 32.500 -0.005 0.000 0.901 173 K HN 0.522 nan 8.250 nan 0.000 0.497 174 H N 1.180 120.183 119.070 -0.112 0.000 2.423 174 H HA -0.129 4.397 4.556 -0.050 0.000 0.297 174 H C 1.859 177.117 175.328 -0.118 0.000 1.075 174 H CA 2.226 58.171 56.048 -0.171 0.000 1.342 174 H CB 0.278 29.757 29.762 -0.472 0.000 1.395 174 H HN 0.704 nan 8.280 nan 0.000 0.530 175 S N -0.300 115.403 115.700 0.005 0.000 2.399 175 S HA -0.163 4.286 4.470 -0.035 0.000 0.231 175 S C 1.690 176.274 174.600 -0.026 0.000 1.022 175 S CA 1.321 59.520 58.200 -0.003 0.000 0.983 175 S CB -0.072 63.140 63.200 0.020 0.000 0.803 175 S HN 0.434 nan 8.310 nan 0.000 0.480 176 D N 1.649 122.035 120.400 -0.023 0.000 2.144 176 D HA -0.004 4.615 4.640 -0.035 0.000 0.200 176 D C 1.914 178.219 176.300 0.007 0.000 0.978 176 D CA 0.870 54.871 54.000 0.003 0.000 0.833 176 D CB -0.453 40.347 40.800 0.000 0.000 0.961 176 D HN 0.404 nan 8.370 nan 0.000 0.470 177 L N 0.925 122.105 121.223 -0.072 0.000 1.994 177 L HA -0.195 4.124 4.340 -0.035 0.000 0.208 177 L C 2.076 178.925 176.870 -0.035 0.000 1.071 177 L CA 1.594 56.395 54.840 -0.066 0.000 0.745 177 L CB -0.126 41.830 42.059 -0.172 0.000 0.892 177 L HN -0.074 nan 8.230 nan 0.000 0.431 178 E N -0.351 119.756 120.200 -0.155 0.000 2.118 178 E HA -0.241 4.088 4.350 -0.035 0.000 0.195 178 E C 2.255 178.827 176.600 -0.046 0.000 0.992 178 E CA 1.511 57.851 56.400 -0.099 0.000 0.804 178 E CB -0.098 29.551 29.700 -0.086 0.000 0.741 178 E HN 0.669 nan 8.360 nan 0.000 0.458 179 S N 0.112 115.813 115.700 0.001 0.000 2.348 179 S HA -0.225 4.225 4.470 -0.035 0.000 0.221 179 S C 1.823 176.471 174.600 0.079 0.000 1.033 179 S CA 0.972 59.187 58.200 0.025 0.000 1.010 179 S CB -0.684 62.543 63.200 0.045 0.000 0.891 179 S HN 0.533 nan 8.310 nan 0.000 0.442 180 W N 1.727 123.009 121.300 -0.030 0.000 2.321 180 W HA -0.084 4.547 4.660 -0.048 0.000 0.306 180 W C 2.051 178.575 176.519 0.008 0.000 1.217 180 W CA 1.707 59.063 57.345 0.018 0.000 1.257 180 W CB -0.448 29.034 29.460 0.037 0.000 1.145 180 W HN 0.190 nan 8.180 nan 0.000 0.509 181 V N 1.093 121.078 119.914 0.119 0.000 3.510 181 V HA 0.057 4.156 4.120 -0.035 0.000 0.270 181 V C 1.973 177.669 176.094 -0.664 0.000 1.201 181 V CA 1.429 63.657 62.300 -0.120 0.000 1.166 181 V CB -1.019 30.804 31.823 0.001 0.000 0.825 181 V HN 0.548 nan 8.190 nan 0.000 0.484 182 G N 1.349 109.786 108.800 -0.605 0.000 2.205 182 G HA2 -0.341 3.598 3.960 -0.035 0.000 0.269 182 G HA3 -0.341 3.598 3.960 -0.035 0.000 0.269 182 G C 0.558 175.107 174.900 -0.585 0.000 0.977 182 G CA 1.225 45.848 45.100 -0.795 0.000 0.652 182 G HN 0.863 nan 8.290 nan 0.000 0.539 183 T N -2.723 111.560 114.554 -0.451 0.000 2.887 183 T HA 0.666 4.995 4.350 -0.035 0.000 0.292 183 T C -0.269 174.352 174.700 -0.132 0.000 1.087 183 T CA 0.059 62.008 62.100 -0.252 0.000 1.009 183 T CB 2.328 71.041 68.868 -0.259 0.000 1.203 183 T HN 0.609 nan 8.240 nan 0.000 0.518 184 K N 1.299 121.663 120.400 -0.059 0.000 2.249 184 K HA 0.611 4.910 4.320 -0.035 0.000 0.280 184 K C -1.177 175.454 176.600 0.051 0.000 1.033 184 K CA -0.585 55.708 56.287 0.010 0.000 0.946 184 K CB 0.640 33.156 32.500 0.027 0.000 1.005 184 K HN 0.526 nan 8.250 nan 0.000 0.469 185 V N 4.982 124.971 119.914 0.124 0.000 2.823 185 V HA 0.391 4.491 4.120 -0.035 0.000 0.312 185 V C -2.432 173.878 176.094 0.359 0.000 1.072 185 V CA -2.423 59.996 62.300 0.198 0.000 0.937 185 V CB 1.590 33.487 31.823 0.123 0.000 1.013 185 V HN 0.848 nan 8.190 nan 0.000 0.430 186 P HA 0.094 nan 4.420 nan 0.000 0.262 186 P C -0.478 177.004 177.300 0.303 0.000 1.199 186 P CA 0.501 63.766 63.100 0.275 0.000 0.763 186 P CB -0.027 31.828 31.700 0.260 0.000 0.790 187 H N 2.300 121.314 119.070 -0.093 0.000 2.505 187 H HA 0.441 4.978 4.556 -0.031 0.000 0.355 187 H C 1.081 176.296 175.328 -0.187 0.000 1.179 187 H CA 0.117 55.905 56.048 -0.433 0.000 1.343 187 H CB 0.530 29.979 29.762 -0.522 0.000 1.501 187 H HN 0.707 nan 8.280 nan 0.000 0.569 188 G N 1.850 110.620 108.800 -0.051 0.000 2.752 188 G HA2 -0.282 3.657 3.960 -0.035 0.000 0.234 188 G HA3 -0.282 3.657 3.960 -0.035 0.000 0.234 188 G C -0.790 174.038 174.900 -0.120 0.000 1.367 188 G CA 0.035 45.045 45.100 -0.151 0.000 0.879 188 G HN 0.892 nan 8.290 nan 0.000 0.563 189 K N -1.117 119.186 120.400 -0.161 0.000 2.144 189 K HA 0.693 4.993 4.320 -0.035 0.000 0.270 189 K C -0.604 175.827 176.600 -0.281 0.000 1.005 189 K CA -0.771 55.390 56.287 -0.210 0.000 0.932 189 K CB 1.308 33.703 32.500 -0.176 0.000 1.021 189 K HN 0.394 nan 8.250 nan 0.000 0.462 190 I N 1.895 122.176 120.570 -0.482 0.000 2.433 190 I HA 0.242 4.391 4.170 -0.035 0.000 0.292 190 I C -0.805 174.962 176.117 -0.582 0.000 1.001 190 I CA -0.511 60.432 61.300 -0.595 0.000 1.119 190 I CB 1.536 38.968 38.000 -0.947 0.000 1.289 190 I HN 0.836 nan 8.210 nan 0.000 0.438 191 N N 4.325 122.848 118.700 -0.295 0.000 2.342 191 N HA 0.563 5.282 4.740 -0.035 0.000 0.293 191 N C -1.206 174.280 175.510 -0.040 0.000 1.026 191 N CA -0.438 52.526 53.050 -0.143 0.000 0.857 191 N CB 1.626 40.054 38.487 -0.099 0.000 1.256 191 N HN 0.638 nan 8.380 nan 0.000 0.484 192 E N 3.040 123.302 120.200 0.103 0.000 2.542 192 E HA 0.168 4.498 4.350 -0.035 0.000 0.298 192 E C -1.424 175.297 176.600 0.202 0.000 0.980 192 E CA -0.445 56.059 56.400 0.174 0.000 0.792 192 E CB 0.195 30.080 29.700 0.308 0.000 1.463 192 E HN 0.716 nan 8.360 nan 0.000 0.389 193 D N 3.142 123.578 120.400 0.060 0.000 2.914 193 D HA -0.151 4.468 4.640 -0.035 0.000 0.226 193 D C 0.726 176.804 176.300 -0.371 0.000 1.112 193 D CA 1.662 55.644 54.000 -0.029 0.000 0.778 193 D CB -1.493 39.403 40.800 0.160 0.000 1.095 193 D HN 0.961 nan 8.370 nan 0.000 0.436 194 G N -1.433 107.193 108.800 -0.290 0.000 2.184 194 G HA2 -0.333 3.607 3.960 -0.035 0.000 0.264 194 G HA3 -0.333 3.607 3.960 -0.035 0.000 0.264 194 G C 0.197 174.841 174.900 -0.427 0.000 0.975 194 G CA 0.402 45.264 45.100 -0.397 0.000 0.642 194 G HN 0.459 nan 8.290 nan 0.000 0.536 195 F N 1.209 121.192 119.950 0.054 0.000 2.422 195 F HA 0.630 5.136 4.527 -0.036 0.000 0.333 195 F C 0.148 175.986 175.800 0.065 0.000 1.095 195 F CA -1.471 56.564 58.000 0.057 0.000 1.038 195 F CB 1.206 40.227 39.000 0.034 0.000 1.156 195 F HN -0.177 nan 8.300 nan 0.000 0.483 196 D N 2.077 122.609 120.400 0.219 0.000 2.233 196 D HA 0.317 4.936 4.640 -0.035 0.000 0.240 196 D C -0.949 175.484 176.300 0.221 0.000 1.074 196 D CA 0.087 54.152 54.000 0.109 0.000 0.838 196 D CB 1.499 42.340 40.800 0.068 0.000 1.124 196 D HN 0.543 nan 8.370 nan 0.000 0.475 197 Y N -0.735 119.554 120.300 -0.018 0.000 2.625 197 Y HA 0.680 5.204 4.550 -0.043 0.000 0.338 197 Y C -0.950 174.798 175.900 -0.252 0.000 1.123 197 Y CA -1.140 56.851 58.100 -0.182 0.000 1.046 197 Y CB 1.579 39.829 38.460 -0.350 0.000 1.299 197 Y HN 0.202 nan 8.280 nan 0.000 0.464 198 E N 1.051 121.164 120.200 -0.144 0.000 2.390 198 E HA 0.540 4.869 4.350 -0.035 0.000 0.277 198 E C -2.173 174.248 176.600 -0.298 0.000 0.939 198 E CA -0.942 55.294 56.400 -0.275 0.000 0.769 198 E CB 1.806 31.542 29.700 0.060 0.000 1.251 198 E HN 0.517 nan 8.360 nan 0.000 0.450 199 F N 1.866 121.837 119.950 0.035 0.000 2.410 199 F HA 0.401 4.923 4.527 -0.009 0.000 0.349 199 F C 0.287 176.137 175.800 0.084 0.000 1.117 199 F CA -0.349 57.630 58.000 -0.034 0.000 1.104 199 F CB 1.190 40.033 39.000 -0.260 0.000 1.122 199 F HN 0.274 nan 8.300 nan 0.000 0.483 200 E N 2.854 123.245 120.200 0.318 0.000 2.369 200 E HA 0.596 4.925 4.350 -0.035 0.000 0.270 200 E C -1.247 175.522 176.600 0.282 0.000 0.909 200 E CA -1.162 55.407 56.400 0.283 0.000 0.775 200 E CB 3.258 33.204 29.700 0.409 0.000 1.270 200 E HN 0.574 nan 8.360 nan 0.000 0.445 201 M N 2.038 121.724 119.600 0.144 0.000 2.197 201 M HA 0.413 4.872 4.480 -0.035 0.000 0.301 201 M C -2.204 174.109 176.300 0.021 0.000 0.987 201 M CA -0.469 54.892 55.300 0.103 0.000 0.921 201 M CB 1.099 33.686 32.600 -0.022 0.000 1.569 201 M HN 0.501 nan 8.290 nan 0.000 0.431 202 W N 2.943 124.271 121.300 0.045 0.000 2.606 202 W HA 0.739 5.376 4.660 -0.037 0.000 0.332 202 W C -0.182 176.496 176.519 0.265 0.000 1.052 202 W CA -0.158 57.294 57.345 0.178 0.000 1.223 202 W CB 1.984 31.561 29.460 0.196 0.000 1.383 202 W HN 0.645 nan 8.180 nan 0.000 0.524 203 T N -0.049 114.818 114.554 0.522 0.000 2.896 203 T HA 0.909 5.238 4.350 -0.035 0.000 0.297 203 T C -0.806 173.938 174.700 0.073 0.000 1.108 203 T CA -1.264 61.017 62.100 0.302 0.000 1.004 203 T CB 2.414 71.324 68.868 0.069 0.000 1.159 203 T HN 0.612 nan 8.240 nan 0.000 0.499 204 R N 0.226 120.553 120.500 -0.288 0.000 2.774 204 R HA 0.714 5.034 4.340 -0.035 0.000 0.272 204 R C -1.737 174.407 176.300 -0.261 0.000 1.000 204 R CA -0.973 54.820 56.100 -0.511 0.000 0.906 204 R CB 1.133 30.738 30.300 -1.159 0.000 1.227 204 R HN 0.454 nan 8.270 nan 0.000 0.468 205 D N 1.961 122.243 120.400 -0.196 0.000 2.264 205 D HA 0.216 4.835 4.640 -0.035 0.000 0.250 205 D C 0.149 176.383 176.300 -0.111 0.000 1.113 205 D CA -0.340 53.596 54.000 -0.108 0.000 0.871 205 D CB 1.194 41.955 40.800 -0.064 0.000 1.167 205 D HN 0.144 nan 8.370 nan 0.000 0.447 206 L N 0.000 121.181 121.223 -0.070 0.000 2.949 206 L HA 0.000 4.319 4.340 -0.035 0.000 0.249 206 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 206 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502