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 1vor_1_G DATA FIRST_RESID 2 DATA SEQUENCE QQLKTKYNDQ VRPALMQQFG YSSVMAVPRI EKIVVNEGLG SSKEDSKAID DATA SEQUENCE KAAKELALIT LQKPIITKAK KSISNFKLRQ GMPVGIKVTL RGERMYVFLE DATA SEQUENCE KLINIGLPRI RDFRGINPNA FDGRGNYNLG IKEQLIFPEI TYDMVDKTRG DATA SEQUENCE MDITIVTTAK TDEEARALLQ SMGLPFRK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.975 176.000 -0.041 0.000 1.003 2 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 2 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 3 Q N 0.119 119.911 119.800 -0.013 0.000 1.910 3 Q HA -0.301 4.039 4.340 0.000 0.000 0.230 3 Q C 1.661 177.662 176.000 0.002 0.000 2.776 3 Q CA 2.762 58.568 55.803 0.004 0.000 0.431 3 Q CB -1.461 27.293 28.738 0.027 0.000 0.683 3 Q HN 0.421 nan 8.270 nan 0.000 0.511 4 L N 0.233 121.459 121.223 0.005 0.000 2.221 4 L HA -0.028 4.312 4.340 0.000 0.000 0.202 4 L C 2.251 179.066 176.870 -0.093 0.000 1.074 4 L CA 1.426 56.278 54.840 0.019 0.000 0.795 4 L CB -0.135 41.983 42.059 0.099 0.000 0.960 4 L HN 0.202 nan 8.230 nan 0.000 0.458 5 K N 0.284 120.469 120.400 -0.359 0.000 2.173 5 K HA -0.204 4.116 4.320 0.000 0.000 0.207 5 K C 1.623 178.125 176.600 -0.162 0.000 1.046 5 K CA 2.621 58.425 56.287 -0.806 0.000 0.929 5 K CB -0.855 31.136 32.500 -0.849 0.000 0.720 5 K HN 0.539 nan 8.250 nan 0.000 0.453 6 T N -2.122 112.381 114.554 -0.084 0.000 2.978 6 T HA 0.059 4.409 4.350 0.000 0.000 0.262 6 T C 1.446 176.157 174.700 0.019 0.000 1.063 6 T CA 0.645 62.735 62.100 -0.017 0.000 1.140 6 T CB -0.113 68.742 68.868 -0.021 0.000 0.886 6 T HN 0.007 nan 8.240 nan 0.000 0.470 7 K N 0.475 120.896 120.400 0.035 0.000 2.627 7 K HA 0.264 4.584 4.320 0.000 0.000 0.212 7 K C 0.372 177.040 176.600 0.113 0.000 1.041 7 K CA -0.311 56.007 56.287 0.051 0.000 1.205 7 K CB -0.553 31.975 32.500 0.046 0.000 0.936 7 K HN 0.661 nan 8.250 nan 0.000 0.489 8 Y N -1.892 118.363 120.300 -0.076 0.000 2.450 8 Y HA 0.148 4.698 4.550 0.000 0.000 0.279 8 Y C 1.170 177.021 175.900 -0.082 0.000 1.106 8 Y CA 0.170 58.227 58.100 -0.072 0.000 1.143 8 Y CB 0.122 38.510 38.460 -0.120 0.000 1.328 8 Y HN 0.165 nan 8.280 nan 0.000 0.553 9 N N 0.757 119.453 118.700 -0.007 0.000 2.368 9 N HA -0.056 4.684 4.740 0.000 0.000 0.176 9 N C 0.418 175.877 175.510 -0.085 0.000 1.021 9 N CA 1.837 54.833 53.050 -0.090 0.000 0.888 9 N CB -0.029 38.449 38.487 -0.016 0.000 0.995 9 N HN 0.615 nan 8.380 nan 0.000 0.437 10 D N -1.769 118.603 120.400 -0.047 0.000 2.500 10 D HA 0.024 4.664 4.640 0.000 0.000 0.218 10 D C 1.630 177.912 176.300 -0.031 0.000 1.140 10 D CA -0.140 53.837 54.000 -0.039 0.000 0.830 10 D CB 0.109 40.895 40.800 -0.024 0.000 1.055 10 D HN 0.069 nan 8.370 nan 0.000 0.512 11 Q N 0.961 120.748 119.800 -0.023 0.000 2.363 11 Q HA 0.074 4.414 4.340 0.000 0.000 0.192 11 Q C 0.756 176.740 176.000 -0.025 0.000 0.994 11 Q CA 1.172 56.968 55.803 -0.011 0.000 0.848 11 Q CB 0.360 29.106 28.738 0.013 0.000 0.987 11 Q HN 0.199 nan 8.270 nan 0.000 0.559 12 V N 0.916 120.816 119.914 -0.023 0.000 2.052 12 V HA 0.400 4.520 4.120 0.000 0.000 0.281 12 V C 0.660 176.679 176.094 -0.126 0.000 1.668 12 V CA 0.270 62.544 62.300 -0.043 0.000 1.621 12 V CB -0.012 31.814 31.823 0.006 0.000 1.488 12 V HN 0.315 nan 8.190 nan 0.000 0.513 13 R N 2.052 122.482 120.500 -0.117 0.000 3.246 13 R HA 0.291 4.631 4.340 0.000 0.000 0.144 13 R C -1.376 174.873 176.300 -0.085 0.000 0.772 13 R CA 0.476 56.486 56.100 -0.151 0.000 1.364 13 R CB -0.210 29.973 30.300 -0.194 0.000 1.665 13 R HN 0.453 nan 8.270 nan 0.000 0.520 14 P HA 0.168 nan 4.420 nan 0.000 0.219 14 P C 0.745 178.030 177.300 -0.024 0.000 1.154 14 P CA 1.621 64.698 63.100 -0.038 0.000 0.826 14 P CB 0.126 31.805 31.700 -0.034 0.000 0.795 15 A N 0.231 123.036 122.820 -0.025 0.000 1.940 15 A HA -0.245 4.075 4.320 0.000 0.000 0.221 15 A C 2.153 179.738 177.584 0.001 0.000 1.190 15 A CA 1.823 53.852 52.037 -0.014 0.000 0.647 15 A CB -1.833 17.156 19.000 -0.018 0.000 0.821 15 A HN 0.124 nan 8.150 nan 0.000 0.457 16 L N -2.160 119.064 121.223 0.001 0.000 2.042 16 L HA -0.241 4.099 4.340 0.000 0.000 0.210 16 L C 2.676 179.584 176.870 0.063 0.000 1.076 16 L CA 1.711 56.572 54.840 0.033 0.000 0.749 16 L CB -0.453 41.622 42.059 0.025 0.000 0.893 16 L HN 0.333 nan 8.230 nan 0.000 0.432 17 M N -1.211 118.409 119.600 0.033 0.000 2.419 17 M HA -0.128 4.352 4.480 0.000 0.000 0.264 17 M C 2.106 178.403 176.300 -0.006 0.000 1.082 17 M CA 1.287 56.599 55.300 0.019 0.000 1.119 17 M CB -0.400 32.198 32.600 -0.003 0.000 1.398 17 M HN 0.035 nan 8.290 nan 0.000 0.453 18 Q N -0.213 119.587 119.800 0.001 0.000 2.167 18 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 18 Q C 2.143 178.151 176.000 0.014 0.000 0.970 18 Q CA 1.355 57.155 55.803 -0.005 0.000 0.855 18 Q CB -0.187 28.548 28.738 -0.004 0.000 0.911 18 Q HN 0.557 nan 8.270 nan 0.000 0.438 19 Q N -0.970 118.857 119.800 0.045 0.000 2.013 19 Q HA -0.016 4.324 4.340 0.000 0.000 0.195 19 Q C -0.537 175.565 176.000 0.170 0.000 0.974 19 Q CA 0.899 56.755 55.803 0.088 0.000 0.826 19 Q CB 0.368 29.159 28.738 0.089 0.000 0.895 19 Q HN 0.285 nan 8.270 nan 0.000 0.448 20 F N -0.047 119.907 119.950 0.005 0.000 2.749 20 F HA 0.466 4.993 4.527 0.000 0.000 0.339 20 F C 0.188 176.003 175.800 0.026 0.000 1.211 20 F CA -0.348 57.655 58.000 0.006 0.000 1.099 20 F CB 1.047 40.047 39.000 -0.001 0.000 1.359 20 F HN 0.216 nan 8.300 nan 0.000 0.549 21 G N 3.371 112.085 108.800 -0.143 0.000 2.335 21 G HA2 0.179 4.139 3.960 0.000 0.000 0.285 21 G HA3 0.179 4.139 3.960 0.000 0.000 0.285 21 G C -1.702 173.327 174.900 0.215 0.000 1.448 21 G CA 0.342 45.443 45.100 0.002 0.000 1.070 21 G HN 0.846 nan 8.290 nan 0.000 0.564 22 Y N -3.141 117.177 120.300 0.031 0.000 2.638 22 Y HA 0.254 4.804 4.550 0.000 0.000 0.334 22 Y C 0.978 176.894 175.900 0.026 0.000 1.182 22 Y CA -0.463 57.681 58.100 0.072 0.000 1.102 22 Y CB 0.787 39.288 38.460 0.069 0.000 1.343 22 Y HN 0.435 nan 8.280 nan 0.000 0.463 23 S N 1.482 117.389 115.700 0.344 0.000 2.609 23 S HA 0.003 4.473 4.470 0.000 0.000 0.250 23 S C -0.315 174.398 174.600 0.189 0.000 0.974 23 S CA 1.149 59.480 58.200 0.218 0.000 0.962 23 S CB -0.510 62.788 63.200 0.163 0.000 0.756 23 S HN 0.416 nan 8.310 nan 0.000 0.539 24 S N -0.456 115.359 115.700 0.191 0.000 2.537 24 S HA 0.266 4.736 4.470 0.000 0.000 0.270 24 S C 0.225 174.835 174.600 0.017 0.000 1.142 24 S CA -0.908 57.333 58.200 0.068 0.000 0.870 24 S CB 2.037 65.252 63.200 0.025 0.000 1.112 24 S HN 0.151 nan 8.310 nan 0.000 0.466 25 V N -0.553 119.360 119.914 -0.002 0.000 3.490 25 V HA 0.452 4.572 4.120 0.000 0.000 0.315 25 V C 0.298 176.367 176.094 -0.042 0.000 1.284 25 V CA 0.612 62.900 62.300 -0.021 0.000 1.233 25 V CB -1.245 30.569 31.823 -0.016 0.000 1.101 25 V HN 0.874 nan 8.190 nan 0.000 0.425 26 M N -0.786 118.779 119.600 -0.059 0.000 2.622 26 M HA 0.437 4.917 4.480 0.000 0.000 0.456 26 M C 1.574 177.800 176.300 -0.123 0.000 1.168 26 M CA 0.582 55.837 55.300 -0.075 0.000 0.930 26 M CB 0.796 33.367 32.600 -0.047 0.000 1.919 26 M HN 0.266 nan 8.290 nan 0.000 0.640 27 A N 0.637 123.356 122.820 -0.168 0.000 1.930 27 A HA 0.067 4.387 4.320 0.000 0.000 0.217 27 A C 1.097 178.463 177.584 -0.364 0.000 1.175 27 A CA 1.110 52.922 52.037 -0.374 0.000 0.627 27 A CB -0.750 17.951 19.000 -0.498 0.000 0.815 27 A HN 0.419 nan 8.150 nan 0.000 0.443 28 V N -1.981 117.804 119.914 -0.214 0.000 3.061 28 V HA 0.231 4.351 4.120 0.000 0.000 0.306 28 V C -2.272 173.739 176.094 -0.139 0.000 1.118 28 V CA -1.745 60.460 62.300 -0.158 0.000 1.231 28 V CB -0.311 31.430 31.823 -0.137 0.000 0.956 28 V HN 0.361 nan 8.190 nan 0.000 0.499 29 P HA 0.323 nan 4.420 nan 0.000 0.271 29 P C -0.811 176.479 177.300 -0.017 0.000 1.216 29 P CA -0.098 62.975 63.100 -0.044 0.000 0.776 29 P CB 0.915 32.610 31.700 -0.008 0.000 0.881 30 R N 1.704 122.231 120.500 0.044 0.000 2.944 30 R HA 0.532 4.872 4.340 0.000 0.000 0.233 30 R C 0.051 176.476 176.300 0.207 0.000 1.346 30 R CA -1.138 55.052 56.100 0.150 0.000 1.082 30 R CB -0.087 30.285 30.300 0.120 0.000 1.434 30 R HN 0.376 nan 8.270 nan 0.000 0.510 31 I N 1.945 122.681 120.570 0.277 0.000 2.472 31 I HA -0.016 4.154 4.170 0.000 0.000 0.305 31 I C 1.035 177.199 176.117 0.077 0.000 1.196 31 I CA 0.621 62.012 61.300 0.153 0.000 1.613 31 I CB -0.577 37.459 38.000 0.060 0.000 1.501 31 I HN 0.615 nan 8.210 nan 0.000 0.754 32 E N 6.268 126.508 120.200 0.067 0.000 1.987 32 E HA -0.086 4.264 4.350 0.000 0.000 0.200 32 E C 0.057 176.668 176.600 0.019 0.000 0.990 32 E CA 1.124 57.548 56.400 0.041 0.000 0.859 32 E CB 0.318 30.042 29.700 0.040 0.000 0.805 32 E HN 0.579 nan 8.360 nan 0.000 0.499 33 K N -0.057 120.352 120.400 0.016 0.000 2.328 33 K HA 0.301 4.621 4.320 0.000 0.000 0.246 33 K C 0.651 177.247 176.600 -0.005 0.000 0.955 33 K CA -0.614 55.673 56.287 0.000 0.000 0.817 33 K CB 2.179 34.681 32.500 0.004 0.000 1.208 33 K HN 0.241 nan 8.250 nan 0.000 0.432 34 I N -1.494 119.063 120.570 -0.022 0.000 4.061 34 I HA 0.138 4.308 4.170 0.000 0.000 0.254 34 I C 0.808 176.915 176.117 -0.016 0.000 1.038 34 I CA -0.285 61.001 61.300 -0.025 0.000 1.945 34 I CB -1.009 36.953 38.000 -0.063 0.000 1.592 34 I HN 0.443 nan 8.210 nan 0.000 0.449 35 V N 0.863 120.758 119.914 -0.030 0.000 3.815 35 V HA -0.280 3.840 4.120 0.000 0.000 0.536 35 V C 1.259 177.351 176.094 -0.002 0.000 0.853 35 V CA 2.088 64.374 62.300 -0.022 0.000 2.198 35 V CB -1.234 30.580 31.823 -0.016 0.000 2.406 35 V HN 0.701 nan 8.190 nan 0.000 0.511 36 V N -4.761 115.156 119.914 0.005 0.000 3.219 36 V HA 0.453 4.573 4.120 0.000 0.000 0.214 36 V C 0.302 176.405 176.094 0.015 0.000 1.433 36 V CA 0.641 62.955 62.300 0.023 0.000 1.301 36 V CB 0.141 31.988 31.823 0.040 0.000 1.160 36 V HN 1.615 nan 8.190 nan 0.000 0.505 37 N N 1.749 120.452 118.700 0.006 0.000 4.066 37 N HA -0.143 4.596 4.740 0.000 0.000 0.315 37 N C -0.330 175.181 175.510 0.002 0.000 2.196 37 N CA 1.414 54.464 53.050 -0.001 0.000 2.981 37 N CB -0.438 38.044 38.487 -0.008 0.000 0.306 37 N HN 0.983 nan 8.380 nan 0.000 0.757 38 E N -0.036 120.163 120.200 -0.001 0.000 1.228 38 E HA 0.466 4.816 4.350 0.000 0.000 0.132 38 E C -0.747 175.849 176.600 -0.008 0.000 2.147 38 E CA -0.010 56.389 56.400 -0.002 0.000 1.269 38 E CB 0.003 29.709 29.700 0.009 0.000 1.404 38 E HN 1.092 nan 8.360 nan 0.000 0.777 39 G N 1.499 110.295 108.800 -0.006 0.000 2.547 39 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 39 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 39 G C -0.315 174.573 174.900 -0.020 0.000 0.871 39 G CA 0.460 45.554 45.100 -0.011 0.000 1.142 39 G HN 0.253 nan 8.290 nan 0.000 0.362 40 L N 2.530 123.740 121.223 -0.022 0.000 2.939 40 L HA 0.552 4.892 4.340 0.000 0.000 0.239 40 L C 1.433 178.280 176.870 -0.039 0.000 1.325 40 L CA 1.265 56.085 54.840 -0.033 0.000 1.170 40 L CB -0.748 41.294 42.059 -0.029 0.000 1.538 40 L HN 2.204 nan 8.230 nan 0.000 0.452 41 G N -0.298 108.480 108.800 -0.036 0.000 2.785 41 G HA2 -0.239 3.721 3.960 0.000 0.000 0.685 41 G HA3 -0.239 3.721 3.960 0.000 0.000 0.685 41 G C -0.126 174.761 174.900 -0.021 0.000 1.480 41 G CA -0.128 44.951 45.100 -0.035 0.000 0.915 41 G HN 0.549 nan 8.290 nan 0.000 0.576 42 S N 0.533 116.225 115.700 -0.013 0.000 2.670 42 S HA 0.422 4.892 4.470 0.000 0.000 0.328 42 S C 1.529 176.127 174.600 -0.003 0.000 1.179 42 S CA 0.869 59.066 58.200 -0.005 0.000 1.194 42 S CB 0.315 63.515 63.200 0.001 0.000 1.359 42 S HN 1.603 nan 8.310 nan 0.000 0.555 43 S N 4.483 120.179 115.700 -0.006 0.000 2.297 43 S HA 0.185 4.655 4.470 0.000 0.000 0.200 43 S C 0.179 174.778 174.600 -0.001 0.000 1.011 43 S CA 0.163 58.361 58.200 -0.004 0.000 0.938 43 S CB -0.183 63.012 63.200 -0.009 0.000 0.924 43 S HN 0.721 nan 8.310 nan 0.000 0.504 44 K N 2.871 123.268 120.400 -0.004 0.000 2.402 44 K HA 0.128 4.448 4.320 0.000 0.000 0.279 44 K C 0.132 176.731 176.600 -0.001 0.000 1.082 44 K CA 0.528 56.812 56.287 -0.004 0.000 1.080 44 K CB -0.373 32.123 32.500 -0.007 0.000 0.899 44 K HN 0.597 nan 8.250 nan 0.000 0.469 45 E N 1.878 122.079 120.200 0.001 0.000 8.380 45 E HA -0.194 4.156 4.350 0.000 0.000 0.467 45 E C -0.788 175.815 176.600 0.004 0.000 0.976 45 E CA 0.848 57.249 56.400 0.002 0.000 1.699 45 E CB 0.047 29.747 29.700 0.000 0.000 0.997 45 E HN 0.773 nan 8.360 nan 0.000 0.265 46 D N 2.723 123.127 120.400 0.006 0.000 2.941 46 D HA 0.103 4.743 4.640 0.000 0.000 0.236 46 D C -0.792 175.512 176.300 0.006 0.000 1.147 46 D CA 0.606 54.611 54.000 0.008 0.000 0.975 46 D CB -0.951 39.854 40.800 0.009 0.000 1.162 46 D HN 0.592 nan 8.370 nan 0.000 0.444 47 S N 0.266 115.969 115.700 0.005 0.000 3.734 47 S HA -0.161 4.309 4.470 0.000 0.000 0.531 47 S C 0.453 175.054 174.600 0.002 0.000 0.757 47 S CA 0.622 58.824 58.200 0.003 0.000 1.388 47 S CB -1.301 61.902 63.200 0.004 0.000 0.878 47 S HN 0.753 nan 8.310 nan 0.000 0.735 48 K N -0.900 119.500 120.400 0.001 0.000 2.084 48 K HA 0.320 4.640 4.320 0.000 0.000 0.146 48 K C 0.921 177.521 176.600 -0.001 0.000 2.005 48 K CA 0.519 56.806 56.287 -0.000 0.000 1.016 48 K CB -0.453 32.047 32.500 0.000 0.000 1.999 48 K HN 0.594 nan 8.250 nan 0.000 0.451 49 A N 0.969 123.788 122.820 -0.002 0.000 2.456 49 A HA 0.258 4.578 4.320 0.000 0.000 0.237 49 A C 1.439 179.020 177.584 -0.004 0.000 1.217 49 A CA -0.187 51.848 52.037 -0.003 0.000 0.962 49 A CB -0.213 18.785 19.000 -0.004 0.000 1.079 49 A HN 0.328 nan 8.150 nan 0.000 0.536 50 I N -2.890 117.678 120.570 -0.003 0.000 3.001 50 I HA -0.070 4.100 4.170 0.000 0.000 0.268 50 I C 0.999 177.115 176.117 -0.003 0.000 1.267 50 I CA 1.007 62.304 61.300 -0.004 0.000 1.472 50 I CB -0.342 37.656 38.000 -0.003 0.000 1.089 50 I HN -0.019 nan 8.210 nan 0.000 0.468 51 D N 2.179 122.578 120.400 -0.002 0.000 2.218 51 D HA -0.161 4.479 4.640 0.000 0.000 0.204 51 D C 1.417 177.716 176.300 -0.001 0.000 0.976 51 D CA 1.244 55.243 54.000 -0.001 0.000 0.853 51 D CB 0.064 40.863 40.800 -0.001 0.000 0.939 51 D HN 0.256 nan 8.370 nan 0.000 0.481 52 K N 0.002 120.400 120.400 -0.003 0.000 2.862 52 K HA 0.284 4.604 4.320 0.000 0.000 0.229 52 K C -0.078 176.519 176.600 -0.005 0.000 1.107 52 K CA -0.153 56.131 56.287 -0.005 0.000 1.222 52 K CB -0.132 32.363 32.500 -0.008 0.000 1.067 52 K HN -0.040 nan 8.250 nan 0.000 0.464 53 A N -1.464 121.355 122.820 -0.001 0.000 2.487 53 A HA 0.374 4.694 4.320 0.000 0.000 0.192 53 A C 1.079 178.665 177.584 0.004 0.000 1.709 53 A CA 0.272 52.309 52.037 0.000 0.000 1.105 53 A CB -0.411 18.587 19.000 -0.004 0.000 1.081 53 A HN 0.268 nan 8.150 nan 0.000 0.445 54 A N 1.154 123.976 122.820 0.004 0.000 1.896 54 A HA 0.216 4.536 4.320 0.000 0.000 0.213 54 A C 1.743 179.331 177.584 0.007 0.000 1.306 54 A CA 1.298 53.338 52.037 0.004 0.000 0.626 54 A CB -0.405 18.596 19.000 0.001 0.000 0.994 54 A HN 0.274 nan 8.150 nan 0.000 0.475 55 K N 0.154 120.558 120.400 0.007 0.000 2.281 55 K HA -0.157 4.163 4.320 0.000 0.000 0.203 55 K C 1.486 178.096 176.600 0.017 0.000 1.046 55 K CA 1.498 57.791 56.287 0.009 0.000 0.938 55 K CB -0.134 32.370 32.500 0.007 0.000 0.737 55 K HN 0.391 nan 8.250 nan 0.000 0.458 56 E N 0.788 121.000 120.200 0.019 0.000 2.401 56 E HA -0.147 4.203 4.350 0.000 0.000 0.199 56 E C 1.495 178.120 176.600 0.042 0.000 1.023 56 E CA 0.366 56.785 56.400 0.032 0.000 0.859 56 E CB -0.042 29.673 29.700 0.025 0.000 0.780 56 E HN 0.146 nan 8.360 nan 0.000 0.523 57 L N -0.191 121.051 121.223 0.032 0.000 2.095 57 L HA 0.102 4.442 4.340 0.000 0.000 0.204 57 L C 1.292 178.188 176.870 0.043 0.000 1.080 57 L CA 1.334 56.195 54.840 0.036 0.000 0.759 57 L CB -0.280 41.792 42.059 0.022 0.000 0.914 57 L HN 0.015 nan 8.230 nan 0.000 0.439 58 A N -0.163 122.675 122.820 0.030 0.000 3.117 58 A HA 0.275 4.595 4.320 0.000 0.000 0.255 58 A C 0.333 177.933 177.584 0.027 0.000 1.583 58 A CA -0.225 51.828 52.037 0.025 0.000 1.234 58 A CB -1.083 17.923 19.000 0.010 0.000 1.076 58 A HN 0.280 nan 8.150 nan 0.000 0.653 59 L N 0.556 121.805 121.223 0.043 0.000 2.783 59 L HA 0.551 4.891 4.340 0.000 0.000 0.235 59 L C 0.199 177.065 176.870 -0.007 0.000 1.260 59 L CA 0.225 55.091 54.840 0.042 0.000 1.184 59 L CB 0.029 42.142 42.059 0.091 0.000 1.472 59 L HN 0.449 nan 8.230 nan 0.000 0.426 60 I N -1.490 119.050 120.570 -0.050 0.000 5.321 60 I HA 0.133 4.303 4.170 0.000 0.000 0.379 60 I C -0.003 176.077 176.117 -0.061 0.000 0.925 60 I CA 0.925 62.124 61.300 -0.168 0.000 1.664 60 I CB 0.147 38.055 38.000 -0.154 0.000 2.602 60 I HN 0.328 nan 8.210 nan 0.000 0.841 61 T N 0.102 114.660 114.554 0.007 0.000 2.648 61 T HA 0.646 4.996 4.350 0.000 0.000 0.304 61 T C -2.095 172.605 174.700 -0.001 0.000 1.312 61 T CA -0.469 61.640 62.100 0.015 0.000 1.023 61 T CB 0.807 69.702 68.868 0.046 0.000 1.612 61 T HN 0.014 nan 8.240 nan 0.000 0.487 62 L N 2.028 123.245 121.223 -0.011 0.000 2.381 62 L HA 0.652 4.992 4.340 0.000 0.000 0.274 62 L C -0.052 176.803 176.870 -0.025 0.000 0.988 62 L CA -0.428 54.403 54.840 -0.014 0.000 0.824 62 L CB 1.802 43.853 42.059 -0.012 0.000 1.263 62 L HN 0.698 nan 8.230 nan 0.000 0.410 63 Q N 2.914 122.699 119.800 -0.024 0.000 2.010 63 Q HA 0.020 4.360 4.340 0.000 0.000 0.219 63 Q C -0.749 175.237 176.000 -0.024 0.000 0.811 63 Q CA -0.250 55.534 55.803 -0.031 0.000 0.959 63 Q CB 0.900 29.608 28.738 -0.050 0.000 1.297 63 Q HN 0.698 nan 8.270 nan 0.000 0.385 64 K N -0.244 120.147 120.400 -0.016 0.000 4.748 64 K HA -0.180 4.140 4.320 0.000 0.000 0.277 64 K C -2.654 173.939 176.600 -0.012 0.000 0.718 64 K CA 0.284 56.564 56.287 -0.012 0.000 0.750 64 K CB -1.348 31.145 32.500 -0.011 0.000 2.012 64 K HN -0.002 nan 8.250 nan 0.000 0.392 65 P HA 0.024 nan 4.420 nan 0.000 0.269 65 P C 0.596 177.891 177.300 -0.008 0.000 1.209 65 P CA -0.398 62.696 63.100 -0.010 0.000 0.776 65 P CB 0.452 32.148 31.700 -0.006 0.000 0.876 66 I N 2.259 122.824 120.570 -0.008 0.000 3.976 66 I HA 0.117 4.287 4.170 0.000 0.000 0.337 66 I C 1.452 177.565 176.117 -0.006 0.000 1.359 66 I CA -0.238 61.058 61.300 -0.007 0.000 1.098 66 I CB -1.157 36.839 38.000 -0.007 0.000 1.027 66 I HN 0.357 nan 8.210 nan 0.000 0.394 67 I N 0.426 120.992 120.570 -0.006 0.000 3.832 67 I HA -0.468 3.702 4.170 0.000 0.000 0.153 67 I C 0.946 177.059 176.117 -0.006 0.000 0.360 67 I CA 1.576 62.873 61.300 -0.005 0.000 1.243 67 I CB -1.098 36.899 38.000 -0.004 0.000 1.088 67 I HN 0.574 nan 8.210 nan 0.000 0.223 68 T N -1.540 113.010 114.554 -0.006 0.000 0.541 68 T HA -0.301 4.049 4.350 0.000 0.000 0.774 68 T C -0.084 174.614 174.700 -0.004 0.000 0.992 68 T CA 1.225 63.321 62.100 -0.006 0.000 4.077 68 T CB -0.434 68.430 68.868 -0.007 0.000 2.303 68 T HN 0.812 nan 8.240 nan 0.000 0.398 69 K N -0.504 119.893 120.400 -0.004 0.000 2.575 69 K HA 0.671 4.991 4.320 0.000 0.000 0.279 69 K C 0.485 177.083 176.600 -0.003 0.000 0.969 69 K CA -0.220 56.065 56.287 -0.002 0.000 0.868 69 K CB 1.413 33.914 32.500 0.000 0.000 1.457 69 K HN 0.722 nan 8.250 nan 0.000 0.426 70 A N 2.039 124.858 122.820 -0.002 0.000 2.478 70 A HA 0.331 4.651 4.320 0.000 0.000 0.210 70 A C -0.458 177.127 177.584 0.003 0.000 1.728 70 A CA 0.682 52.718 52.037 -0.002 0.000 0.622 70 A CB 0.060 19.058 19.000 -0.004 0.000 1.231 70 A HN 0.548 nan 8.150 nan 0.000 0.497 71 K N -0.373 120.032 120.400 0.008 0.000 2.550 71 K HA 0.277 4.597 4.320 0.000 0.000 0.252 71 K C -1.807 174.803 176.600 0.017 0.000 0.943 71 K CA -0.700 55.594 56.287 0.011 0.000 0.806 71 K CB 2.071 34.577 32.500 0.011 0.000 1.289 71 K HN 0.351 nan 8.250 nan 0.000 0.435 72 K N 1.097 121.506 120.400 0.016 0.000 2.284 72 K HA 0.245 4.565 4.320 0.000 0.000 0.287 72 K C 0.266 176.878 176.600 0.020 0.000 1.081 72 K CA 0.493 56.792 56.287 0.019 0.000 0.910 72 K CB 0.683 33.192 32.500 0.015 0.000 1.088 72 K HN 0.554 nan 8.250 nan 0.000 0.478 73 S N 4.218 119.934 115.700 0.027 0.000 2.184 73 S HA 0.087 4.557 4.470 0.000 0.000 0.253 73 S C 1.001 175.620 174.600 0.033 0.000 0.950 73 S CA -0.193 58.023 58.200 0.025 0.000 1.541 73 S CB -0.282 62.933 63.200 0.024 0.000 1.172 73 S HN 0.466 nan 8.310 nan 0.000 0.577 74 I N 3.393 123.993 120.570 0.049 0.000 2.032 74 I HA -0.089 4.081 4.170 0.000 0.000 0.228 74 I C 1.961 178.100 176.117 0.037 0.000 1.030 74 I CA 2.323 63.663 61.300 0.068 0.000 1.318 74 I CB -2.185 35.885 38.000 0.116 0.000 1.049 74 I HN 1.007 nan 8.210 nan 0.000 0.387 75 S N 0.420 116.141 115.700 0.036 0.000 3.581 75 S HA -0.292 4.178 4.470 0.000 0.000 0.354 75 S C 0.367 174.958 174.600 -0.014 0.000 1.059 75 S CA 1.461 59.669 58.200 0.014 0.000 1.060 75 S CB -2.550 60.653 63.200 0.004 0.000 0.908 75 S HN 0.815 nan 8.310 nan 0.000 0.475 76 N N -0.824 117.862 118.700 -0.023 0.000 3.153 76 N HA 0.381 5.121 4.740 0.000 0.000 0.177 76 N C 0.988 176.434 175.510 -0.107 0.000 1.389 76 N CA -0.011 52.960 53.050 -0.132 0.000 1.117 76 N CB -0.216 38.134 38.487 -0.227 0.000 1.201 76 N HN 0.105 nan 8.380 nan 0.000 0.503 77 F N 1.031 120.981 119.950 -0.000 0.000 2.011 77 F HA 0.019 4.546 4.527 0.000 0.000 0.296 77 F C 1.787 177.586 175.800 -0.001 0.000 1.144 77 F CA 1.608 59.607 58.000 -0.000 0.000 1.185 77 F CB -0.352 38.648 39.000 -0.000 0.000 0.961 77 F HN 0.293 nan 8.300 nan 0.000 0.485 78 K N -3.147 117.384 120.400 0.218 0.000 1.617 78 K HA 0.467 4.787 4.320 0.000 0.000 0.274 78 K C -1.662 174.988 176.600 0.084 0.000 0.689 78 K CA -0.496 55.859 56.287 0.112 0.000 0.367 78 K CB -0.266 32.290 32.500 0.094 0.000 2.461 78 K HN -0.210 nan 8.250 nan 0.000 0.857 79 L N 1.290 122.549 121.223 0.059 0.000 1.216 79 L HA -0.192 4.148 4.340 0.000 0.000 0.393 79 L C -0.422 176.467 176.870 0.031 0.000 1.003 79 L CA 0.748 55.613 54.840 0.041 0.000 1.226 79 L CB -0.475 41.612 42.059 0.048 0.000 0.676 79 L HN 0.610 nan 8.230 nan 0.000 0.362 80 R N 2.109 122.622 120.500 0.022 0.000 3.416 80 R HA 0.462 4.802 4.340 0.000 0.000 0.236 80 R C 0.324 176.631 176.300 0.012 0.000 1.576 80 R CA -0.714 55.395 56.100 0.016 0.000 1.011 80 R CB 0.008 30.317 30.300 0.014 0.000 1.670 80 R HN 0.552 nan 8.270 nan 0.000 0.519 81 Q N 0.339 120.145 119.800 0.009 0.000 2.515 81 Q HA 0.158 4.498 4.340 0.000 0.000 0.212 81 Q C 0.255 176.259 176.000 0.006 0.000 0.970 81 Q CA 0.889 56.696 55.803 0.007 0.000 0.941 81 Q CB 0.382 29.123 28.738 0.006 0.000 0.998 81 Q HN 0.838 nan 8.270 nan 0.000 0.518 82 G N -0.454 108.349 108.800 0.006 0.000 5.362 82 G HA2 0.128 4.088 3.960 0.000 0.000 0.208 82 G HA3 0.128 4.088 3.960 0.000 0.000 0.208 82 G C -0.077 174.825 174.900 0.004 0.000 1.166 82 G CA -0.540 44.563 45.100 0.004 0.000 0.659 82 G HN -0.106 nan 8.290 nan 0.000 0.249 83 M N 0.859 120.462 119.600 0.006 0.000 2.114 83 M HA 0.334 4.814 4.480 0.000 0.000 0.293 83 M C -1.075 175.226 176.300 0.002 0.000 1.201 83 M CA -2.275 53.028 55.300 0.005 0.000 1.107 83 M CB 0.652 33.258 32.600 0.009 0.000 1.405 83 M HN 0.073 nan 8.290 nan 0.000 0.486 84 P HA -0.001 nan 4.420 nan 0.000 0.200 84 P C 1.006 178.302 177.300 -0.007 0.000 1.204 84 P CA 1.998 65.096 63.100 -0.003 0.000 0.886 84 P CB -0.093 31.605 31.700 -0.004 0.000 0.718 85 V N -3.870 116.038 119.914 -0.011 0.000 1.645 85 V HA -0.254 3.866 4.120 0.000 0.000 0.045 85 V C 0.623 176.705 176.094 -0.019 0.000 0.716 85 V CA 2.041 64.329 62.300 -0.019 0.000 1.625 85 V CB -2.525 29.286 31.823 -0.020 0.000 1.729 85 V HN 0.645 nan 8.190 nan 0.000 0.794 86 G N -0.525 108.267 108.800 -0.013 0.000 3.247 86 G HA2 0.920 4.880 3.960 0.000 0.000 0.199 86 G HA3 0.920 4.880 3.960 0.000 0.000 0.199 86 G C -0.501 174.394 174.900 -0.009 0.000 1.172 86 G CA 0.102 45.195 45.100 -0.012 0.000 0.844 86 G HN 1.460 nan 8.290 nan 0.000 0.619 87 I N -4.540 116.025 120.570 -0.008 0.000 3.880 87 I HA 0.635 4.805 4.170 0.000 0.000 0.268 87 I C 0.260 176.372 176.117 -0.008 0.000 0.951 87 I CA -0.594 60.703 61.300 -0.006 0.000 1.836 87 I CB 0.089 38.087 38.000 -0.004 0.000 1.091 87 I HN 0.576 nan 8.210 nan 0.000 0.391 88 K N -0.586 119.809 120.400 -0.008 0.000 7.969 88 K HA -0.004 4.316 4.320 0.000 0.000 0.189 88 K C -0.573 176.017 176.600 -0.017 0.000 1.590 88 K CA 1.017 57.296 56.287 -0.012 0.000 0.918 88 K CB -1.848 30.645 32.500 -0.013 0.000 0.382 88 K HN 1.528 nan 8.250 nan 0.000 0.426 89 V N 0.019 119.920 119.914 -0.022 0.000 3.368 89 V HA -0.161 3.959 4.120 0.000 0.000 0.484 89 V C -0.306 175.762 176.094 -0.044 0.000 0.682 89 V CA 1.062 63.343 62.300 -0.031 0.000 2.029 89 V CB -0.832 30.973 31.823 -0.031 0.000 2.476 89 V HN 0.680 nan 8.190 nan 0.000 0.502 90 T N 6.723 121.248 114.554 -0.049 0.000 2.743 90 T HA 0.672 5.022 4.350 0.000 0.000 0.292 90 T C 0.375 175.023 174.700 -0.087 0.000 0.972 90 T CA 0.062 62.125 62.100 -0.061 0.000 0.967 90 T CB 0.517 69.356 68.868 -0.048 0.000 0.926 90 T HN 1.128 nan 8.240 nan 0.000 0.459 91 L N 0.999 122.148 121.223 -0.123 0.000 3.132 91 L HA 0.532 4.872 4.340 0.000 0.000 0.333 91 L C 0.497 177.227 176.870 -0.234 0.000 1.293 91 L CA -1.216 53.518 54.840 -0.177 0.000 0.809 91 L CB 0.110 42.035 42.059 -0.222 0.000 1.244 91 L HN 0.312 nan 8.230 nan 0.000 0.586 92 R N 0.685 121.077 120.500 -0.180 0.000 2.571 92 R HA 0.943 5.283 4.340 0.000 0.000 0.259 92 R C 0.108 176.299 176.300 -0.182 0.000 1.226 92 R CA 0.619 56.596 56.100 -0.205 0.000 1.157 92 R CB 0.342 30.547 30.300 -0.159 0.000 1.220 92 R HN 0.337 nan 8.270 nan 0.000 0.605 93 G N -0.121 108.565 108.800 -0.189 0.000 2.356 93 G HA2 -0.018 3.942 3.960 0.000 0.000 0.266 93 G HA3 -0.018 3.942 3.960 0.000 0.000 0.266 93 G C -0.631 174.227 174.900 -0.071 0.000 1.312 93 G CA -0.053 44.986 45.100 -0.101 0.000 0.922 93 G HN 0.419 nan 8.290 nan 0.000 0.480 94 E N -0.487 119.746 120.200 0.056 0.000 2.102 94 E HA 0.126 4.476 4.350 0.000 0.000 0.190 94 E C 2.284 179.001 176.600 0.195 0.000 0.971 94 E CA 0.826 57.372 56.400 0.242 0.000 0.821 94 E CB -0.013 29.781 29.700 0.157 0.000 0.777 94 E HN 0.319 nan 8.360 nan 0.000 0.460 95 R N 0.907 121.448 120.500 0.068 0.000 2.241 95 R HA 0.030 4.370 4.340 0.000 0.000 0.224 95 R C 1.944 178.284 176.300 0.067 0.000 1.101 95 R CA 0.903 57.048 56.100 0.076 0.000 0.995 95 R CB -0.394 29.933 30.300 0.045 0.000 0.870 95 R HN 0.256 nan 8.270 nan 0.000 0.463 96 M N -0.862 118.679 119.600 -0.099 0.000 2.358 96 M HA -0.189 4.291 4.480 0.000 0.000 0.264 96 M C 0.693 176.874 176.300 -0.199 0.000 1.064 96 M CA 1.609 56.777 55.300 -0.221 0.000 1.093 96 M CB -0.056 32.297 32.600 -0.412 0.000 1.401 96 M HN 0.167 nan 8.290 nan 0.000 0.440 97 Y N -0.277 120.016 120.300 -0.011 0.000 2.206 97 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 97 Y C 2.255 178.173 175.900 0.029 0.000 1.123 97 Y CA 1.293 59.361 58.100 -0.052 0.000 1.142 97 Y CB -0.700 37.679 38.460 -0.136 0.000 1.006 97 Y HN -0.029 nan 8.280 nan 0.000 0.518 98 V N -0.514 119.521 119.914 0.201 0.000 3.444 98 V HA -0.201 3.919 4.120 0.000 0.000 0.271 98 V C 1.389 177.578 176.094 0.159 0.000 1.188 98 V CA 1.058 63.446 62.300 0.147 0.000 1.168 98 V CB -1.143 30.754 31.823 0.124 0.000 0.810 98 V HN 0.273 nan 8.190 nan 0.000 0.500 99 F N -0.131 119.818 119.950 -0.001 0.000 2.714 99 F HA 0.261 4.788 4.527 0.000 0.000 0.294 99 F C 1.707 177.517 175.800 0.018 0.000 1.120 99 F CA 0.686 58.681 58.000 -0.008 0.000 1.398 99 F CB 0.279 39.249 39.000 -0.051 0.000 1.120 99 F HN 0.063 nan 8.300 nan 0.000 0.589 100 L N -0.424 120.871 121.223 0.121 0.000 2.418 100 L HA -0.025 4.315 4.340 0.000 0.000 0.218 100 L C 2.042 178.938 176.870 0.044 0.000 1.125 100 L CA 0.732 55.620 54.840 0.081 0.000 0.835 100 L CB -0.530 41.585 42.059 0.093 0.000 0.953 100 L HN 0.078 nan 8.230 nan 0.000 0.454 101 E N 2.271 122.490 120.200 0.031 0.000 2.204 101 E HA -0.203 4.147 4.350 0.000 0.000 0.194 101 E C 1.652 178.246 176.600 -0.011 0.000 0.989 101 E CA 1.097 57.509 56.400 0.019 0.000 0.824 101 E CB 0.146 29.861 29.700 0.025 0.000 0.756 101 E HN 0.527 nan 8.360 nan 0.000 0.477 102 K N -0.894 119.463 120.400 -0.072 0.000 2.455 102 K HA 0.227 4.547 4.320 0.000 0.000 0.206 102 K C 0.791 177.365 176.600 -0.043 0.000 1.027 102 K CA -0.063 56.198 56.287 -0.042 0.000 1.113 102 K CB 0.513 32.937 32.500 -0.127 0.000 0.850 102 K HN 0.134 nan 8.250 nan 0.000 0.503 103 L N -0.194 121.011 121.223 -0.029 0.000 2.920 103 L HA 0.273 4.613 4.340 0.000 0.000 0.168 103 L C 0.756 177.653 176.870 0.046 0.000 1.141 103 L CA -0.492 54.357 54.840 0.016 0.000 0.859 103 L CB 0.235 42.328 42.059 0.056 0.000 1.398 103 L HN 0.067 nan 8.230 nan 0.000 0.517 104 I N 1.790 122.398 120.570 0.063 0.000 3.600 104 I HA 0.027 4.197 4.170 0.000 0.000 0.300 104 I C -0.004 176.150 176.117 0.063 0.000 1.284 104 I CA 0.905 62.255 61.300 0.083 0.000 1.259 104 I CB -2.000 36.053 38.000 0.089 0.000 1.081 104 I HN 0.444 nan 8.210 nan 0.000 0.465 105 N N -0.218 118.506 118.700 0.040 0.000 2.951 105 N HA 0.157 4.897 4.740 0.000 0.000 0.319 105 N C 0.352 175.860 175.510 -0.003 0.000 0.803 105 N CA -0.482 52.582 53.050 0.023 0.000 1.448 105 N CB 0.454 38.950 38.487 0.014 0.000 1.136 105 N HN 0.035 nan 8.380 nan 0.000 1.433 106 I N 0.554 121.095 120.570 -0.049 0.000 3.381 106 I HA 0.272 4.442 4.170 0.000 0.000 0.275 106 I C 1.632 177.671 176.117 -0.130 0.000 1.252 106 I CA 1.730 62.949 61.300 -0.135 0.000 1.292 106 I CB -0.123 37.712 38.000 -0.276 0.000 1.396 106 I HN 0.659 nan 8.210 nan 0.000 0.637 107 G N 2.870 111.545 108.800 -0.209 0.000 4.526 107 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 107 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 107 G C 1.080 175.930 174.900 -0.083 0.000 1.428 107 G CA 0.297 45.281 45.100 -0.193 0.000 0.928 107 G HN 0.694 nan 8.290 nan 0.000 0.639 108 L N 3.138 124.433 121.223 0.121 0.000 2.034 108 L HA -0.062 4.278 4.340 0.000 0.000 0.217 108 L C 0.164 177.139 176.870 0.176 0.000 1.077 108 L CA 3.450 58.493 54.840 0.338 0.000 0.769 108 L CB -2.029 40.148 42.059 0.197 0.000 0.890 108 L HN 0.434 nan 8.230 nan 0.000 0.435 109 P HA -0.096 nan 4.420 nan 0.000 0.250 109 P C 0.564 177.852 177.300 -0.020 0.000 1.239 109 P CA 0.912 64.017 63.100 0.009 0.000 0.756 109 P CB 0.236 31.922 31.700 -0.024 0.000 1.013 110 R N -0.240 120.236 120.500 -0.041 0.000 3.444 110 R HA 0.262 4.602 4.340 0.000 0.000 0.100 110 R C -0.008 176.210 176.300 -0.137 0.000 1.023 110 R CA -0.217 55.828 56.100 -0.091 0.000 0.802 110 R CB -0.677 29.534 30.300 -0.148 0.000 0.789 110 R HN -0.265 nan 8.270 nan 0.000 0.369 111 I N 3.597 123.966 120.570 -0.335 0.000 2.758 111 I HA -0.379 3.791 4.170 0.000 0.000 0.126 111 I C 0.972 176.921 176.117 -0.281 0.000 0.885 111 I CA 1.670 62.633 61.300 -0.561 0.000 2.785 111 I CB -1.933 35.122 38.000 -1.575 0.000 0.581 111 I HN 0.721 nan 8.210 nan 0.000 0.352 112 R N 2.620 123.052 120.500 -0.112 0.000 3.934 112 R HA -0.271 4.069 4.340 0.000 0.000 0.384 112 R C 0.871 177.207 176.300 0.061 0.000 0.241 112 R CA 2.456 58.550 56.100 -0.010 0.000 1.241 112 R CB -1.053 29.250 30.300 0.006 0.000 0.999 112 R HN 0.741 nan 8.270 nan 0.000 0.562 113 D N 1.152 121.614 120.400 0.103 0.000 2.676 113 D HA 0.022 4.662 4.640 0.000 0.000 0.239 113 D C -0.112 176.296 176.300 0.180 0.000 1.213 113 D CA -0.053 54.011 54.000 0.106 0.000 0.835 113 D CB -0.517 40.324 40.800 0.068 0.000 1.009 113 D HN 0.132 nan 8.370 nan 0.000 0.479 114 F N 1.672 121.604 119.950 -0.030 0.000 2.571 114 F HA 0.076 4.603 4.527 0.000 0.000 0.390 114 F C 1.567 177.345 175.800 -0.037 0.000 1.043 114 F CA 0.057 58.035 58.000 -0.037 0.000 1.164 114 F CB 0.626 39.602 39.000 -0.041 0.000 1.049 114 F HN -0.006 nan 8.300 nan 0.000 0.552 115 R N 1.795 122.191 120.500 -0.173 0.000 2.610 115 R HA 0.368 4.708 4.340 0.000 0.000 0.171 115 R C 0.773 176.924 176.300 -0.248 0.000 0.892 115 R CA 0.211 56.223 56.100 -0.148 0.000 1.086 115 R CB -0.156 30.081 30.300 -0.104 0.000 1.320 115 R HN 0.672 nan 8.270 nan 0.000 0.582 116 G N 0.510 109.084 108.800 -0.376 0.000 2.816 116 G HA2 0.589 4.549 3.960 0.000 0.000 0.288 116 G HA3 0.589 4.549 3.960 0.000 0.000 0.288 116 G C -1.190 173.343 174.900 -0.611 0.000 1.334 116 G CA -0.485 44.373 45.100 -0.404 0.000 0.978 116 G HN -0.071 nan 8.290 nan 0.000 0.493 117 I N 2.013 122.172 120.570 -0.685 0.000 2.382 117 I HA 0.302 4.472 4.170 0.000 0.000 0.285 117 I C -0.673 174.806 176.117 -1.063 0.000 1.007 117 I CA -0.869 59.953 61.300 -0.797 0.000 1.142 117 I CB 0.317 37.955 38.000 -0.604 0.000 1.289 117 I HN 0.584 nan 8.210 nan 0.000 0.453 118 N N 6.336 124.735 118.700 -0.503 0.000 3.923 118 N HA -0.126 4.614 4.740 0.000 0.000 0.306 118 N C -2.582 172.767 175.510 -0.268 0.000 2.133 118 N CA -0.110 52.780 53.050 -0.266 0.000 2.838 118 N CB -0.561 37.898 38.487 -0.048 0.000 0.433 118 N HN 0.398 nan 8.380 nan 0.000 0.727 119 P HA 0.174 nan 4.420 nan 0.000 0.245 119 P C 0.409 177.702 177.300 -0.011 0.000 1.740 119 P CA -0.016 63.039 63.100 -0.074 0.000 1.125 119 P CB 0.316 31.985 31.700 -0.051 0.000 1.747 120 N N 2.866 121.578 118.700 0.021 0.000 1.911 120 N HA -0.432 4.308 4.740 0.000 0.000 0.160 120 N C 1.207 176.865 175.510 0.245 0.000 0.585 120 N CA 2.719 55.868 53.050 0.164 0.000 1.293 120 N CB -1.778 36.859 38.487 0.250 0.000 1.355 120 N HN 0.481 nan 8.380 nan 0.000 0.425 121 A N 0.456 123.372 122.820 0.160 0.000 3.102 121 A HA -0.310 4.010 4.320 0.000 0.000 0.332 121 A C 1.187 178.616 177.584 -0.259 0.000 1.862 121 A CA 3.934 55.912 52.037 -0.098 0.000 0.967 121 A CB -2.719 16.092 19.000 -0.314 0.000 1.442 121 A HN 1.887 nan 8.150 nan 0.000 0.640 122 F N -0.893 118.687 119.950 -0.617 0.000 1.434 122 F HA 0.061 4.588 4.527 0.000 0.000 0.071 122 F C 0.385 176.187 175.800 0.003 0.000 0.174 122 F CA 1.880 59.721 58.000 -0.266 0.000 0.308 122 F CB -1.799 37.090 39.000 -0.186 0.000 0.713 122 F HN 2.428 nan 8.300 nan 0.000 0.666 123 D N -1.144 119.157 120.400 -0.165 0.000 10.696 123 D HA 0.340 4.980 4.640 0.000 0.000 0.353 123 D C 0.929 177.229 176.300 0.000 0.000 3.125 123 D CA 2.899 56.774 54.000 -0.209 0.000 2.612 123 D CB -1.169 39.315 40.800 -0.527 0.000 1.223 123 D HN 2.328 nan 8.370 nan 0.000 0.947 124 G N 0.786 109.586 108.800 0.001 0.000 3.718 124 G HA2 -0.324 3.636 3.960 0.000 0.000 0.224 124 G HA3 -0.324 3.636 3.960 0.000 0.000 0.224 124 G C 0.440 175.376 174.900 0.060 0.000 1.328 124 G CA 1.484 46.600 45.100 0.027 0.000 0.974 124 G HN 0.708 nan 8.290 nan 0.000 0.579 125 R N -0.409 120.145 120.500 0.089 0.000 2.846 125 R HA 0.598 4.938 4.340 0.000 0.000 0.263 125 R C 0.813 177.188 176.300 0.126 0.000 1.080 125 R CA -0.200 55.956 56.100 0.092 0.000 0.961 125 R CB 0.533 30.876 30.300 0.073 0.000 1.231 125 R HN 0.638 nan 8.270 nan 0.000 0.465 126 G N 0.234 109.097 108.800 0.105 0.000 3.440 126 G HA2 0.001 3.961 3.960 0.000 0.000 0.263 126 G HA3 0.001 3.961 3.960 0.000 0.000 0.263 126 G C 0.026 174.999 174.900 0.120 0.000 1.236 126 G CA -0.361 44.808 45.100 0.115 0.000 0.927 126 G HN 0.612 nan 8.290 nan 0.000 0.530 127 N N -0.890 117.885 118.700 0.126 0.000 2.806 127 N HA 0.111 4.851 4.740 0.000 0.000 0.315 127 N C -0.811 174.764 175.510 0.108 0.000 1.738 127 N CA -0.816 52.291 53.050 0.095 0.000 0.993 127 N CB 0.407 38.925 38.487 0.052 0.000 1.324 127 N HN 0.063 nan 8.380 nan 0.000 0.493 128 Y N 3.028 123.388 120.300 0.101 0.000 2.697 128 Y HA 0.000 4.550 4.550 0.000 0.000 0.349 128 Y C -0.057 175.904 175.900 0.102 0.000 1.120 128 Y CA -1.088 57.082 58.100 0.118 0.000 1.468 128 Y CB -0.242 38.321 38.460 0.172 0.000 1.182 128 Y HN 0.371 nan 8.280 nan 0.000 0.525 129 N N 6.337 124.499 118.700 -0.896 0.000 2.380 129 N HA 0.186 4.926 4.740 0.000 0.000 0.292 129 N C -1.374 173.681 175.510 -0.758 0.000 1.302 129 N CA 0.152 52.810 53.050 -0.653 0.000 1.007 129 N CB 0.136 38.391 38.487 -0.387 0.000 1.408 129 N HN 0.413 nan 8.380 nan 0.000 0.487 130 L N 0.919 121.916 121.223 -0.377 0.000 2.545 130 L HA 0.817 5.157 4.340 0.000 0.000 0.258 130 L C 0.000 176.878 176.870 0.013 0.000 0.942 130 L CA -0.127 54.651 54.840 -0.102 0.000 0.855 130 L CB 1.594 43.729 42.059 0.126 0.000 1.374 130 L HN 0.803 nan 8.230 nan 0.000 0.411 131 G N 3.066 111.894 108.800 0.048 0.000 2.339 131 G HA2 0.392 4.352 3.960 0.000 0.000 0.302 131 G HA3 0.392 4.352 3.960 0.000 0.000 0.302 131 G C -0.646 174.282 174.900 0.047 0.000 1.425 131 G CA -0.326 44.813 45.100 0.065 0.000 0.899 131 G HN 1.130 nan 8.290 nan 0.000 0.619 132 I N -2.232 118.359 120.570 0.035 0.000 2.766 132 I HA -0.260 3.910 4.170 0.000 0.000 0.143 132 I C 0.563 176.674 176.117 -0.010 0.000 0.888 132 I CA 1.060 62.359 61.300 -0.002 0.000 2.752 132 I CB -0.239 37.765 38.000 0.006 0.000 0.591 132 I HN 0.753 nan 8.210 nan 0.000 0.353 133 K N 1.777 122.156 120.400 -0.036 0.000 2.638 133 K HA 0.383 4.703 4.320 0.000 0.000 0.207 133 K C -0.539 176.044 176.600 -0.027 0.000 1.429 133 K CA 0.844 57.111 56.287 -0.033 0.000 0.957 133 K CB 0.553 33.019 32.500 -0.057 0.000 1.733 133 K HN 0.777 nan 8.250 nan 0.000 0.474 134 E N 0.165 120.343 120.200 -0.037 0.000 2.351 134 E HA 0.136 4.486 4.350 0.000 0.000 0.253 134 E C -1.857 174.732 176.600 -0.018 0.000 1.125 134 E CA 0.038 56.428 56.400 -0.016 0.000 0.561 134 E CB 0.325 30.015 29.700 -0.015 0.000 1.082 134 E HN 0.098 nan 8.360 nan 0.000 0.418 135 Q N 1.212 121.000 119.800 -0.020 0.000 2.403 135 Q HA 0.305 4.645 4.340 0.000 0.000 0.267 135 Q C -0.700 175.278 176.000 -0.036 0.000 0.991 135 Q CA -0.473 55.312 55.803 -0.030 0.000 0.906 135 Q CB 1.953 30.616 28.738 -0.124 0.000 1.422 135 Q HN 0.323 nan 8.270 nan 0.000 0.400 136 L N 2.549 123.766 121.223 -0.010 0.000 2.362 136 L HA 0.257 4.597 4.340 0.000 0.000 0.204 136 L C 0.194 176.777 176.870 -0.480 0.000 1.060 136 L CA 0.649 55.454 54.840 -0.059 0.000 0.827 136 L CB 0.699 42.841 42.059 0.139 0.000 1.027 136 L HN 0.812 nan 8.230 nan 0.000 0.474 137 I N 0.236 120.522 120.570 -0.473 0.000 6.631 137 I HA -0.314 3.856 4.170 0.000 0.000 0.126 137 I C -0.213 175.439 176.117 -0.774 0.000 1.826 137 I CA 0.589 61.543 61.300 -0.577 0.000 2.046 137 I CB -2.658 35.011 38.000 -0.553 0.000 3.516 137 I HN 0.216 nan 8.210 nan 0.000 0.172 138 F N -0.339 119.422 119.950 -0.314 0.000 2.764 138 F HA 0.260 4.787 4.527 0.000 0.000 0.342 138 F C -1.179 174.474 175.800 -0.246 0.000 0.873 138 F CA -0.313 57.532 58.000 -0.258 0.000 1.086 138 F CB -0.781 38.088 39.000 -0.219 0.000 0.937 138 F HN 0.052 nan 8.300 nan 0.000 0.623 139 P HA -0.210 nan 4.420 nan 0.000 0.105 139 P C -0.088 177.204 177.300 -0.014 0.000 0.856 139 P CA 1.272 64.319 63.100 -0.088 0.000 1.007 139 P CB -0.437 31.215 31.700 -0.079 0.000 1.630 140 E N 1.158 121.352 120.200 -0.009 0.000 2.794 140 E HA 0.394 4.744 4.350 0.000 0.000 0.203 140 E C 0.111 176.713 176.600 0.003 0.000 0.953 140 E CA -0.503 55.886 56.400 -0.018 0.000 1.284 140 E CB 0.322 29.981 29.700 -0.069 0.000 1.077 140 E HN 0.291 nan 8.360 nan 0.000 0.508 141 I N -0.266 120.326 120.570 0.037 0.000 3.363 141 I HA 0.163 4.333 4.170 0.000 0.000 0.320 141 I C 1.171 177.347 176.117 0.099 0.000 1.293 141 I CA -0.025 61.313 61.300 0.063 0.000 0.905 141 I CB 1.419 39.467 38.000 0.080 0.000 1.311 141 I HN 0.078 nan 8.210 nan 0.000 0.485 142 T N 0.066 114.679 114.554 0.100 0.000 2.652 142 T HA -0.177 4.173 4.350 0.000 0.000 0.267 142 T C 1.131 175.944 174.700 0.190 0.000 1.039 142 T CA 2.122 64.284 62.100 0.105 0.000 1.153 142 T CB -0.564 68.341 68.868 0.062 0.000 0.863 142 T HN 0.754 nan 8.240 nan 0.000 0.428 143 Y N 1.477 121.786 120.300 0.014 0.000 4.490 143 Y HA -0.229 4.321 4.550 0.000 0.000 0.233 143 Y C 0.637 176.541 175.900 0.008 0.000 1.101 143 Y CA 0.634 58.743 58.100 0.015 0.000 2.010 143 Y CB -1.933 36.540 38.460 0.021 0.000 1.622 143 Y HN 0.474 nan 8.280 nan 0.000 0.675 144 D N -1.592 118.797 120.400 -0.019 0.000 2.753 144 D HA 0.038 4.678 4.640 0.000 0.000 0.291 144 D C 1.856 178.117 176.300 -0.065 0.000 1.075 144 D CA 0.681 54.657 54.000 -0.039 0.000 0.946 144 D CB -0.458 40.345 40.800 0.005 0.000 1.376 144 D HN 0.348 nan 8.370 nan 0.000 0.482 145 M N 1.844 121.420 119.600 -0.039 0.000 2.460 145 M HA 0.004 4.484 4.480 0.000 0.000 0.263 145 M C 0.086 176.346 176.300 -0.066 0.000 1.071 145 M CA 0.694 55.972 55.300 -0.037 0.000 1.096 145 M CB -0.108 32.485 32.600 -0.012 0.000 1.408 145 M HN -0.334 nan 8.290 nan 0.000 0.463 146 V N 1.910 121.752 119.914 -0.120 0.000 2.686 146 V HA 0.243 4.363 4.120 0.000 0.000 0.295 146 V C -0.355 175.625 176.094 -0.190 0.000 1.055 146 V CA -0.075 62.120 62.300 -0.176 0.000 1.050 146 V CB 0.914 32.533 31.823 -0.341 0.000 0.984 146 V HN 0.436 nan 8.190 nan 0.000 0.482 147 D N 3.121 123.441 120.400 -0.134 0.000 2.881 147 D HA 0.273 4.913 4.640 0.000 0.000 0.238 147 D C -0.500 175.756 176.300 -0.073 0.000 1.368 147 D CA -0.273 53.662 54.000 -0.109 0.000 0.871 147 D CB 0.333 41.085 40.800 -0.079 0.000 1.516 147 D HN 0.384 nan 8.370 nan 0.000 0.544 148 K N -0.030 120.326 120.400 -0.074 0.000 2.047 148 K HA 0.808 5.128 4.320 0.000 0.000 0.244 148 K C -1.191 175.386 176.600 -0.038 0.000 1.048 148 K CA -0.594 55.668 56.287 -0.043 0.000 0.871 148 K CB 1.704 34.188 32.500 -0.027 0.000 1.445 148 K HN 0.121 nan 8.250 nan 0.000 0.514 149 T N 1.123 115.665 114.554 -0.021 0.000 4.009 149 T HA 0.352 4.702 4.350 0.000 0.000 0.323 149 T C -0.330 174.366 174.700 -0.007 0.000 0.760 149 T CA -0.466 61.624 62.100 -0.016 0.000 0.987 149 T CB 0.380 69.237 68.868 -0.019 0.000 1.070 149 T HN 0.514 nan 8.240 nan 0.000 0.471 150 R N 2.721 123.222 120.500 0.002 0.000 1.860 150 R HA 0.716 5.056 4.340 0.000 0.000 0.139 150 R C 1.703 178.001 176.300 -0.003 0.000 0.745 150 R CA 1.425 57.528 56.100 0.005 0.000 1.556 150 R CB -0.919 29.391 30.300 0.018 0.000 0.584 150 R HN 1.231 nan 8.270 nan 0.000 0.653 151 G N -2.164 106.634 108.800 -0.003 0.000 2.409 151 G HA2 0.129 4.089 3.960 0.000 0.000 0.421 151 G HA3 0.129 4.089 3.960 0.000 0.000 0.421 151 G C -0.881 174.017 174.900 -0.005 0.000 1.259 151 G CA -0.534 44.562 45.100 -0.008 0.000 1.011 151 G HN 0.455 nan 8.290 nan 0.000 0.497 152 M N -1.258 118.337 119.600 -0.008 0.000 7.319 152 M HA 0.013 4.493 4.480 0.000 0.000 0.192 152 M C 0.485 176.784 176.300 -0.002 0.000 0.480 152 M CA 2.506 57.801 55.300 -0.008 0.000 1.311 152 M CB -1.405 31.190 32.600 -0.009 0.000 0.421 152 M HN 1.720 nan 8.290 nan 0.000 0.219 153 D N -0.805 119.592 120.400 -0.005 0.000 3.124 153 D HA 0.903 5.543 4.640 0.000 0.000 0.238 153 D C -0.947 175.356 176.300 0.005 0.000 1.319 153 D CA -0.182 53.818 54.000 -0.000 0.000 1.057 153 D CB 0.562 41.350 40.800 -0.020 0.000 1.244 153 D HN 0.560 nan 8.370 nan 0.000 0.634 154 I N -1.416 119.153 120.570 -0.001 0.000 2.894 154 I HA 0.392 4.562 4.170 0.000 0.000 0.302 154 I C 0.300 176.405 176.117 -0.020 0.000 1.188 154 I CA -0.370 60.936 61.300 0.010 0.000 1.014 154 I CB 2.602 40.628 38.000 0.044 0.000 1.242 154 I HN 0.417 nan 8.210 nan 0.000 0.430 155 T N 2.989 117.536 114.554 -0.011 0.000 3.238 155 T HA 0.325 4.675 4.350 0.000 0.000 0.242 155 T C 0.488 175.193 174.700 0.009 0.000 0.980 155 T CA -0.054 62.031 62.100 -0.026 0.000 1.235 155 T CB 0.207 69.060 68.868 -0.026 0.000 1.069 155 T HN 0.533 nan 8.240 nan 0.000 0.407 156 I N 3.927 124.507 120.570 0.017 0.000 6.313 156 I HA -0.175 3.995 4.170 0.000 0.000 0.126 156 I C -0.511 175.633 176.117 0.044 0.000 1.413 156 I CA 0.039 61.356 61.300 0.028 0.000 2.511 156 I CB -0.837 37.187 38.000 0.040 0.000 2.664 156 I HN 0.009 nan 8.210 nan 0.000 0.292 157 V N 7.668 127.604 119.914 0.037 0.000 3.295 157 V HA 0.616 4.736 4.120 0.000 0.000 0.308 157 V C 1.237 177.365 176.094 0.058 0.000 1.068 157 V CA 0.476 62.806 62.300 0.051 0.000 1.062 157 V CB 1.430 33.276 31.823 0.038 0.000 1.162 157 V HN 0.831 nan 8.190 nan 0.000 0.456 158 T N -3.746 110.848 114.554 0.066 0.000 3.488 158 T HA 0.141 4.491 4.350 0.000 0.000 0.312 158 T C 0.164 174.901 174.700 0.062 0.000 0.931 158 T CA 0.424 62.568 62.100 0.074 0.000 0.982 158 T CB -0.171 68.753 68.868 0.092 0.000 1.198 158 T HN 0.785 nan 8.240 nan 0.000 0.545 159 T N 1.723 116.306 114.554 0.048 0.000 3.501 159 T HA -0.053 4.297 4.350 0.000 0.000 0.411 159 T C 0.192 174.910 174.700 0.030 0.000 0.766 159 T CA 0.653 62.772 62.100 0.032 0.000 2.129 159 T CB -1.893 66.986 68.868 0.019 0.000 1.711 159 T HN 1.283 nan 8.240 nan 0.000 0.712 160 A N 1.248 124.096 122.820 0.047 0.000 3.216 160 A HA 0.553 4.873 4.320 0.000 0.000 0.321 160 A C 1.133 178.758 177.584 0.069 0.000 1.042 160 A CA -0.094 51.976 52.037 0.054 0.000 0.838 160 A CB 0.639 19.677 19.000 0.064 0.000 1.136 160 A HN 0.471 nan 8.150 nan 0.000 0.483 161 K N 0.585 121.021 120.400 0.059 0.000 1.969 161 K HA -0.098 4.222 4.320 0.000 0.000 0.216 161 K C 1.132 177.775 176.600 0.072 0.000 1.048 161 K CA 1.895 58.219 56.287 0.062 0.000 0.948 161 K CB -0.270 32.262 32.500 0.053 0.000 0.726 161 K HN 0.510 nan 8.250 nan 0.000 0.442 162 T N 1.789 116.388 114.554 0.074 0.000 2.908 162 T HA -0.059 4.291 4.350 0.000 0.000 0.301 162 T C 0.986 175.745 174.700 0.099 0.000 1.019 162 T CA 0.143 62.288 62.100 0.076 0.000 1.152 162 T CB 0.476 69.387 68.868 0.073 0.000 0.966 162 T HN 0.463 nan 8.240 nan 0.000 0.540 163 D N 3.992 124.465 120.400 0.122 0.000 2.170 163 D HA -0.239 4.401 4.640 0.000 0.000 0.193 163 D C 0.798 177.197 176.300 0.166 0.000 1.004 163 D CA 1.534 55.669 54.000 0.224 0.000 0.860 163 D CB -0.301 40.669 40.800 0.284 0.000 0.931 163 D HN 0.926 nan 8.370 nan 0.000 0.448 164 E N 0.535 120.792 120.200 0.094 0.000 2.346 164 E HA 0.214 4.564 4.350 0.000 0.000 0.317 164 E C 0.593 177.220 176.600 0.045 0.000 1.404 164 E CA -0.071 56.353 56.400 0.040 0.000 1.534 164 E CB 0.196 29.906 29.700 0.016 0.000 1.309 164 E HN 0.556 nan 8.360 nan 0.000 0.499 165 E N 0.327 120.555 120.200 0.046 0.000 1.474 165 E HA -0.077 4.273 4.350 0.000 0.000 0.228 165 E C 1.385 178.016 176.600 0.051 0.000 1.061 165 E CA 0.693 57.118 56.400 0.042 0.000 1.329 165 E CB -1.209 28.527 29.700 0.059 0.000 4.423 165 E HN 0.252 nan 8.360 nan 0.000 0.784 166 A N 1.087 123.964 122.820 0.094 0.000 1.892 166 A HA -0.068 4.252 4.320 0.000 0.000 0.218 166 A C 1.480 179.131 177.584 0.112 0.000 1.188 166 A CA 1.851 53.971 52.037 0.139 0.000 0.631 166 A CB -0.146 18.985 19.000 0.219 0.000 0.822 166 A HN 0.077 nan 8.150 nan 0.000 0.447 167 R N -2.611 117.916 120.500 0.046 0.000 2.734 167 R HA 0.600 4.940 4.340 0.000 0.000 0.268 167 R C -0.064 176.117 176.300 -0.199 0.000 1.785 167 R CA 0.702 56.719 56.100 -0.139 0.000 1.461 167 R CB 1.114 31.194 30.300 -0.367 0.000 1.308 167 R HN 0.367 nan 8.270 nan 0.000 0.586 168 A N 1.786 124.529 122.820 -0.127 0.000 1.791 168 A HA 0.145 4.465 4.320 0.000 0.000 0.177 168 A C 0.888 178.408 177.584 -0.106 0.000 1.851 168 A CA -0.192 51.782 52.037 -0.106 0.000 1.130 168 A CB -0.397 18.578 19.000 -0.041 0.000 0.958 168 A HN 0.352 nan 8.150 nan 0.000 0.637 169 L N 0.516 121.697 121.223 -0.070 0.000 2.083 169 L HA 0.044 4.384 4.340 0.000 0.000 0.209 169 L C 0.359 177.172 176.870 -0.096 0.000 1.083 169 L CA 1.668 56.472 54.840 -0.060 0.000 0.752 169 L CB -1.076 40.964 42.059 -0.031 0.000 0.899 169 L HN 0.354 nan 8.230 nan 0.000 0.433 170 L N 0.927 122.074 121.223 -0.126 0.000 2.436 170 L HA 0.045 4.385 4.340 0.000 0.000 0.244 170 L C 1.177 177.801 176.870 -0.409 0.000 1.396 170 L CA 0.683 55.394 54.840 -0.215 0.000 1.217 170 L CB -0.303 41.661 42.059 -0.158 0.000 1.420 170 L HN 0.373 nan 8.230 nan 0.000 0.434 171 Q N -1.481 118.115 119.800 -0.339 0.000 2.172 171 Q HA 0.023 4.363 4.340 0.000 0.000 0.159 171 Q C 1.331 177.210 176.000 -0.203 0.000 0.653 171 Q CA 0.334 55.922 55.803 -0.358 0.000 0.896 171 Q CB 0.051 28.645 28.738 -0.241 0.000 1.149 171 Q HN 0.363 nan 8.270 nan 0.000 0.333 172 S N 0.710 116.335 115.700 -0.125 0.000 2.631 172 S HA 0.174 4.644 4.470 0.000 0.000 0.217 172 S C 0.577 175.151 174.600 -0.042 0.000 0.958 172 S CA -0.188 57.974 58.200 -0.064 0.000 0.920 172 S CB 0.111 63.285 63.200 -0.043 0.000 0.776 172 S HN 0.206 nan 8.310 nan 0.000 0.517 173 M N 2.173 121.731 119.600 -0.070 0.000 2.146 173 M HA 0.424 4.904 4.480 0.000 0.000 0.352 173 M C 0.922 177.216 176.300 -0.009 0.000 1.343 173 M CA 0.794 56.082 55.300 -0.020 0.000 1.115 173 M CB -0.708 31.865 32.600 -0.045 0.000 1.657 173 M HN 0.416 nan 8.290 nan 0.000 0.471 174 G N 5.168 113.992 108.800 0.040 0.000 2.582 174 G HA2 -0.276 3.684 3.960 0.000 0.000 0.300 174 G HA3 -0.276 3.684 3.960 0.000 0.000 0.300 174 G C 0.122 175.045 174.900 0.040 0.000 1.300 174 G CA 0.424 45.556 45.100 0.052 0.000 0.959 174 G HN 0.758 nan 8.290 nan 0.000 0.548 175 L N -0.754 120.505 121.223 0.059 0.000 2.753 175 L HA 0.210 4.550 4.340 0.000 0.000 0.238 175 L C -1.805 175.125 176.870 0.100 0.000 1.028 175 L CA -0.193 54.684 54.840 0.061 0.000 0.966 175 L CB -0.016 42.071 42.059 0.046 0.000 1.681 175 L HN 0.301 nan 8.230 nan 0.000 0.511 176 P HA 0.146 nan 4.420 nan 0.000 0.264 176 P C -1.102 176.327 177.300 0.215 0.000 1.236 176 P CA 1.043 64.212 63.100 0.114 0.000 0.811 176 P CB -0.043 31.714 31.700 0.096 0.000 0.840 177 F N 0.653 120.579 119.950 -0.040 0.000 2.799 177 F HA 0.259 4.786 4.527 0.000 0.000 0.316 177 F C -0.400 175.351 175.800 -0.080 0.000 1.155 177 F CA -1.219 56.747 58.000 -0.056 0.000 0.916 177 F CB 1.409 40.388 39.000 -0.036 0.000 1.294 177 F HN -0.083 nan 8.300 nan 0.000 0.447 178 R N 4.345 124.418 120.500 -0.712 0.000 2.586 178 R HA 0.056 4.396 4.340 0.000 0.000 0.346 178 R C -0.459 175.819 176.300 -0.036 0.000 1.044 178 R CA 0.225 56.095 56.100 -0.383 0.000 1.004 178 R CB -0.191 29.804 30.300 -0.508 0.000 0.968 178 R HN 0.667 nan 8.270 nan 0.000 0.438 179 K N 0.000 120.387 120.400 -0.021 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.300 56.287 0.022 0.000 0.838 179 K CB 0.000 32.509 32.500 0.015 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543