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 3eeq_1_B DATA FIRST_RESID 8 DATA SEQUENCE SLIENLWRGI CIISASEDAF SAGETIKEKL KSFEIPVVHY RYKDAEIETI DATA SEQUENCE WKcYDAIVFV MALEGATRIV CKYAKXXXED PAIVCIDDKI NYVIPLLGGH DATA SEQUENCE WGANDIAREL SVILNSTPII TXXXXXXXKL SIERIANILI AKIINPENIV DATA SEQUENCE KINAALLRDE SIcIDGIXXN VNFPENIKVX XXXcSYIISL RXDKEYKDKI DATA SEQUENCE VVWLKPLKIS IGIGSKKDVK MEEIRDGIYK VLERLNLKRE RIGIIASIRE DATA SEQUENCE EVKKIADEFN VRFRLVNEEE INNFMNPcLT PPXXXXXXXX XKGVAEISAL DATA SEQUENCE IAGGRNSKLI LRKIAISRNS TIAVATYEGH 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.573 174.600 -0.045 0.000 1.055 8 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 8 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 9 L N 0.932 122.117 121.223 -0.063 0.000 2.093 9 L HA 0.315 4.657 4.340 0.003 0.000 0.208 9 L C 1.965 178.780 176.870 -0.091 0.000 1.085 9 L CA 1.637 56.426 54.840 -0.085 0.000 0.755 9 L CB -0.847 41.168 42.059 -0.074 0.000 0.904 9 L HN 0.820 nan 8.230 nan 0.000 0.435 10 I N -1.002 119.523 120.570 -0.074 0.000 2.500 10 I HA -0.149 4.023 4.170 0.003 0.000 0.252 10 I C 1.874 177.974 176.117 -0.029 0.000 1.142 10 I CA 0.609 61.868 61.300 -0.068 0.000 1.451 10 I CB -0.045 37.896 38.000 -0.099 0.000 1.093 10 I HN 0.270 nan 8.210 nan 0.000 0.430 11 E N 0.827 121.027 120.200 0.000 0.000 2.409 11 E HA -0.119 4.233 4.350 0.003 0.000 0.198 11 E C 0.823 177.485 176.600 0.103 0.000 1.024 11 E CA 0.561 57.010 56.400 0.082 0.000 0.861 11 E CB -0.277 29.488 29.700 0.107 0.000 0.788 11 E HN 0.573 nan 8.360 nan 0.000 0.521 12 N N 0.253 118.906 118.700 -0.078 0.000 2.230 12 N HA 0.073 4.814 4.740 0.003 0.000 0.202 12 N C 0.184 175.319 175.510 -0.626 0.000 1.119 12 N CA 0.038 52.836 53.050 -0.420 0.000 0.851 12 N CB 0.690 38.913 38.487 -0.440 0.000 0.990 12 N HN 0.132 nan 8.380 nan 0.000 0.497 13 L N 1.029 122.117 121.223 -0.225 0.000 2.423 13 L HA 0.184 4.526 4.340 0.003 0.000 0.249 13 L C 0.860 177.760 176.870 0.050 0.000 1.276 13 L CA -0.526 54.239 54.840 -0.125 0.000 1.199 13 L CB -0.236 41.800 42.059 -0.040 0.000 1.407 13 L HN 0.064 nan 8.230 nan 0.000 0.410 14 W N 0.762 122.058 121.300 -0.006 0.000 2.392 14 W HA -0.078 4.584 4.660 0.003 0.000 0.279 14 W C 2.007 178.510 176.519 -0.026 0.000 1.225 14 W CA 0.462 57.799 57.345 -0.013 0.000 1.233 14 W CB -0.384 29.065 29.460 -0.019 0.000 1.122 14 W HN 0.430 nan 8.180 nan 0.000 0.561 15 R N -0.118 120.481 120.500 0.165 0.000 2.310 15 R HA 0.283 4.625 4.340 0.003 0.000 0.202 15 R C 1.025 177.331 176.300 0.009 0.000 0.933 15 R CA 0.645 56.764 56.100 0.032 0.000 1.054 15 R CB -0.292 29.992 30.300 -0.027 0.000 0.985 15 R HN 0.059 nan 8.270 nan 0.000 0.489 16 G N 0.876 109.736 108.800 0.100 0.000 2.757 16 G HA2 -0.241 3.721 3.960 0.003 0.000 0.638 16 G HA3 -0.241 3.721 3.960 0.003 0.000 0.638 16 G C -0.652 174.385 174.900 0.228 0.000 1.344 16 G CA -0.912 44.285 45.100 0.163 0.000 0.855 16 G HN 0.109 nan 8.290 nan 0.000 0.537 17 I N -0.057 120.627 120.570 0.190 0.000 2.406 17 I HA 0.451 4.623 4.170 0.003 0.000 0.290 17 I C 0.378 176.485 176.117 -0.016 0.000 0.999 17 I CA -0.665 60.678 61.300 0.072 0.000 1.124 17 I CB 1.893 39.891 38.000 -0.003 0.000 1.289 17 I HN 0.742 nan 8.210 nan 0.000 0.441 18 C N 8.144 127.304 119.300 -0.233 0.000 2.273 18 C HA 0.564 5.026 4.460 0.003 0.000 0.328 18 C C 0.078 174.872 174.990 -0.326 0.000 1.275 18 C CA -0.501 58.230 59.018 -0.478 0.000 1.704 18 C CB -0.745 26.450 27.740 -0.907 0.000 2.326 18 C HN 0.593 nan 8.230 nan 0.000 0.517 19 I N 7.769 128.188 120.570 -0.252 0.000 2.315 19 I HA 0.421 4.593 4.170 0.003 0.000 0.291 19 I C -0.217 175.788 176.117 -0.187 0.000 1.006 19 I CA -0.061 61.065 61.300 -0.291 0.000 1.265 19 I CB 0.838 38.598 38.000 -0.401 0.000 1.387 19 I HN 0.418 nan 8.210 nan 0.000 0.475 20 I N 5.897 126.357 120.570 -0.184 0.000 2.439 20 I HA 0.275 4.447 4.170 0.003 0.000 0.283 20 I C 0.080 176.261 176.117 0.108 0.000 1.023 20 I CA -0.209 61.103 61.300 0.020 0.000 1.100 20 I CB 1.459 39.433 38.000 -0.045 0.000 1.238 20 I HN 0.545 nan 8.210 nan 0.000 0.445 21 S N 3.771 119.596 115.700 0.208 0.000 2.621 21 S HA 0.835 5.307 4.470 0.003 0.000 0.302 21 S C 0.448 175.221 174.600 0.288 0.000 1.093 21 S CA -0.302 58.031 58.200 0.222 0.000 1.017 21 S CB 2.662 65.996 63.200 0.224 0.000 1.077 21 S HN 0.651 nan 8.310 nan 0.000 0.517 22 A N 0.937 123.890 122.820 0.222 0.000 2.127 22 A HA 0.511 4.833 4.320 0.003 0.000 0.204 22 A C 1.033 178.736 177.584 0.200 0.000 1.243 22 A CA 0.511 52.682 52.037 0.224 0.000 0.887 22 A CB -0.518 18.535 19.000 0.087 0.000 0.933 22 A HN 1.168 nan 8.150 nan 0.000 0.479 23 S N -1.567 114.238 115.700 0.175 0.000 2.726 23 S HA 0.499 4.971 4.470 0.003 0.000 0.308 23 S C 0.451 175.158 174.600 0.178 0.000 1.115 23 S CA -0.432 57.856 58.200 0.145 0.000 0.965 23 S CB 1.240 64.501 63.200 0.101 0.000 1.145 23 S HN 0.081 nan 8.310 nan 0.000 0.532 24 E N 1.306 121.577 120.200 0.118 0.000 2.017 24 E HA -0.153 4.199 4.350 0.003 0.000 0.193 24 E C 1.401 178.085 176.600 0.141 0.000 0.997 24 E CA 2.071 58.528 56.400 0.094 0.000 0.804 24 E CB -0.744 28.973 29.700 0.029 0.000 0.757 24 E HN 0.815 nan 8.360 nan 0.000 0.448 25 D N 0.741 121.205 120.400 0.107 0.000 2.218 25 D HA -0.109 4.533 4.640 0.003 0.000 0.204 25 D C 1.741 178.121 176.300 0.134 0.000 0.976 25 D CA 1.239 55.301 54.000 0.105 0.000 0.853 25 D CB -0.339 40.502 40.800 0.068 0.000 0.939 25 D HN 0.194 nan 8.370 nan 0.000 0.481 26 A N 0.680 123.589 122.820 0.148 0.000 1.851 26 A HA -0.167 4.155 4.320 0.003 0.000 0.216 26 A C 2.092 179.803 177.584 0.212 0.000 1.195 26 A CA 1.289 53.415 52.037 0.149 0.000 0.622 26 A CB -1.326 17.765 19.000 0.151 0.000 0.831 26 A HN 0.302 nan 8.150 nan 0.000 0.444 27 F N 1.013 121.051 119.950 0.147 0.000 2.091 27 F HA -0.262 4.267 4.527 0.003 0.000 0.299 27 F C 2.800 178.731 175.800 0.218 0.000 1.103 27 F CA 2.156 60.306 58.000 0.251 0.000 1.228 27 F CB -0.195 38.900 39.000 0.158 0.000 0.984 27 F HN 0.292 nan 8.300 nan 0.000 0.477 28 S N 0.321 116.349 115.700 0.547 0.000 2.374 28 S HA -0.289 4.183 4.470 0.003 0.000 0.227 28 S C 2.182 176.897 174.600 0.192 0.000 1.037 28 S CA 1.510 59.924 58.200 0.357 0.000 1.024 28 S CB -0.845 62.474 63.200 0.200 0.000 0.861 28 S HN 0.557 nan 8.310 nan 0.000 0.456 29 A N 0.866 123.760 122.820 0.123 0.000 1.898 29 A HA 0.182 4.504 4.320 0.003 0.000 0.216 29 A C 2.457 180.005 177.584 -0.060 0.000 1.181 29 A CA 1.721 53.775 52.037 0.028 0.000 0.620 29 A CB -1.784 17.226 19.000 0.017 0.000 0.819 29 A HN 0.689 nan 8.150 nan 0.000 0.442 30 G N -0.294 108.414 108.800 -0.155 0.000 2.440 30 G HA2 -0.242 3.720 3.960 0.003 0.000 0.218 30 G HA3 -0.242 3.720 3.960 0.003 0.000 0.218 30 G C 1.374 176.057 174.900 -0.362 0.000 1.154 30 G CA 1.063 45.854 45.100 -0.514 0.000 0.767 30 G HN 0.492 nan 8.290 nan 0.000 0.552 31 E N 0.448 120.592 120.200 -0.093 0.000 2.077 31 E HA -0.104 4.248 4.350 0.003 0.000 0.193 31 E C 2.776 179.383 176.600 0.012 0.000 0.989 31 E CA 1.521 57.941 56.400 0.034 0.000 0.800 31 E CB -0.744 29.045 29.700 0.149 0.000 0.746 31 E HN 0.394 nan 8.360 nan 0.000 0.452 32 T N 1.365 115.923 114.554 0.008 0.000 2.821 32 T HA -0.050 4.302 4.350 0.003 0.000 0.267 32 T C 2.141 176.833 174.700 -0.014 0.000 1.046 32 T CA 0.771 62.876 62.100 0.008 0.000 1.139 32 T CB -0.114 68.760 68.868 0.010 0.000 0.871 32 T HN 0.087 nan 8.240 nan 0.000 0.454 33 I N 0.799 121.337 120.570 -0.054 0.000 2.286 33 I HA -0.075 4.097 4.170 0.003 0.000 0.245 33 I C 2.566 178.652 176.117 -0.052 0.000 1.104 33 I CA 1.004 62.267 61.300 -0.063 0.000 1.397 33 I CB -0.254 37.680 38.000 -0.110 0.000 1.072 33 I HN 0.136 nan 8.210 nan 0.000 0.417 34 K N 1.059 121.414 120.400 -0.075 0.000 2.044 34 K HA -0.242 4.080 4.320 0.003 0.000 0.210 34 K C 1.959 178.563 176.600 0.006 0.000 1.049 34 K CA 1.700 57.961 56.287 -0.044 0.000 0.927 34 K CB 0.008 32.483 32.500 -0.041 0.000 0.713 34 K HN 0.188 nan 8.250 nan 0.000 0.443 35 E N 0.824 121.034 120.200 0.017 0.000 2.150 35 E HA -0.147 4.205 4.350 0.003 0.000 0.193 35 E C 1.905 178.540 176.600 0.059 0.000 0.985 35 E CA 0.906 57.327 56.400 0.035 0.000 0.814 35 E CB -0.009 29.711 29.700 0.033 0.000 0.752 35 E HN 0.325 nan 8.360 nan 0.000 0.466 36 K N 0.588 121.028 120.400 0.067 0.000 2.097 36 K HA 0.001 4.323 4.320 0.003 0.000 0.205 36 K C 2.380 179.110 176.600 0.217 0.000 1.050 36 K CA 0.478 56.844 56.287 0.132 0.000 0.938 36 K CB -0.262 32.297 32.500 0.098 0.000 0.718 36 K HN 0.198 nan 8.250 nan 0.000 0.442 37 L N 0.959 122.257 121.223 0.125 0.000 2.109 37 L HA -0.128 4.214 4.340 0.003 0.000 0.207 37 L C 2.246 179.217 176.870 0.168 0.000 1.086 37 L CA 0.806 55.728 54.840 0.136 0.000 0.760 37 L CB -0.311 41.772 42.059 0.041 0.000 0.910 37 L HN -0.011 nan 8.230 nan 0.000 0.437 38 K N 0.307 120.772 120.400 0.108 0.000 2.074 38 K HA -0.131 4.191 4.320 0.003 0.000 0.209 38 K C 2.212 178.859 176.600 0.078 0.000 1.048 38 K CA 1.554 57.890 56.287 0.081 0.000 0.926 38 K CB -0.820 31.709 32.500 0.048 0.000 0.713 38 K HN 0.205 nan 8.250 nan 0.000 0.444 39 S N 0.315 116.061 115.700 0.077 0.000 2.420 39 S HA -0.101 4.371 4.470 0.003 0.000 0.237 39 S C 1.341 175.831 174.600 -0.183 0.000 1.023 39 S CA 1.066 59.226 58.200 -0.067 0.000 0.991 39 S CB -0.281 62.834 63.200 -0.142 0.000 0.792 39 S HN 0.248 nan 8.310 nan 0.000 0.488 40 F N 0.500 120.457 119.950 0.012 0.000 2.647 40 F HA 0.337 4.865 4.527 0.003 0.000 0.300 40 F C 0.752 176.567 175.800 0.025 0.000 1.106 40 F CA -0.339 57.671 58.000 0.017 0.000 1.313 40 F CB -0.010 38.999 39.000 0.014 0.000 1.007 40 F HN -0.061 nan 8.300 nan 0.000 0.536 41 E N 0.808 121.096 120.200 0.147 0.000 2.637 41 E HA -0.221 4.130 4.350 0.003 0.000 0.265 41 E C -0.428 176.248 176.600 0.127 0.000 1.073 41 E CA 0.256 56.720 56.400 0.106 0.000 0.778 41 E CB -1.500 28.252 29.700 0.087 0.000 1.362 41 E HN 0.416 nan 8.360 nan 0.000 0.413 42 I N 1.270 121.925 120.570 0.143 0.000 2.312 42 I HA 0.263 4.435 4.170 0.003 0.000 0.291 42 I C -1.965 174.210 176.117 0.097 0.000 1.031 42 I CA -2.222 59.149 61.300 0.118 0.000 1.293 42 I CB 0.806 38.863 38.000 0.095 0.000 1.403 42 I HN -0.123 nan 8.210 nan 0.000 0.484 43 P HA 0.052 nan 4.420 nan 0.000 0.267 43 P C -0.695 176.669 177.300 0.107 0.000 1.205 43 P CA 0.117 63.272 63.100 0.093 0.000 0.765 43 P CB 0.968 32.722 31.700 0.091 0.000 0.828 44 V N 4.836 124.806 119.914 0.094 0.000 2.851 44 V HA 0.487 4.609 4.120 0.003 0.000 0.307 44 V C -1.299 174.831 176.094 0.059 0.000 1.129 44 V CA -0.720 61.624 62.300 0.073 0.000 0.932 44 V CB 2.547 34.385 31.823 0.025 0.000 1.024 44 V HN 0.179 nan 8.190 nan 0.000 0.426 45 V N 6.008 125.944 119.914 0.036 0.000 2.656 45 V HA 0.532 4.654 4.120 0.003 0.000 0.307 45 V C -0.645 175.384 176.094 -0.109 0.000 1.051 45 V CA -0.596 61.675 62.300 -0.048 0.000 0.893 45 V CB 1.880 33.697 31.823 -0.010 0.000 0.999 45 V HN 0.994 nan 8.190 nan 0.000 0.426 46 H N 3.918 122.820 119.070 -0.280 0.000 2.551 46 H HA 0.575 5.133 4.556 0.003 0.000 0.321 46 H C -1.753 173.400 175.328 -0.291 0.000 1.028 46 H CA -0.507 55.373 56.048 -0.280 0.000 1.215 46 H CB 0.897 30.462 29.762 -0.328 0.000 1.414 46 H HN 0.618 nan 8.280 nan 0.000 0.480 47 Y N 3.059 123.434 120.300 0.125 0.000 2.429 47 Y HA 0.342 4.894 4.550 0.003 0.000 0.342 47 Y C 0.253 176.225 175.900 0.120 0.000 1.004 47 Y CA -0.926 57.199 58.100 0.042 0.000 1.075 47 Y CB 1.447 39.913 38.460 0.009 0.000 1.214 47 Y HN 0.539 nan 8.280 nan 0.000 0.455 48 R N 1.093 121.769 120.500 0.293 0.000 2.490 48 R HA 0.045 4.386 4.340 0.003 0.000 0.278 48 R C 0.508 176.982 176.300 0.289 0.000 1.069 48 R CA -0.368 55.916 56.100 0.306 0.000 1.080 48 R CB 0.482 30.950 30.300 0.279 0.000 1.030 48 R HN 0.795 nan 8.270 nan 0.000 0.491 49 Y N 3.090 123.500 120.300 0.183 0.000 2.151 49 Y HA -0.357 4.195 4.550 0.003 0.000 0.284 49 Y C 2.391 178.357 175.900 0.111 0.000 1.166 49 Y CA 2.749 60.939 58.100 0.149 0.000 1.163 49 Y CB -0.430 38.124 38.460 0.156 0.000 0.974 49 Y HN 0.715 nan 8.280 nan 0.000 0.511 50 K N 0.124 120.528 120.400 0.007 0.000 2.063 50 K HA -0.188 4.134 4.320 0.003 0.000 0.208 50 K C 1.685 178.253 176.600 -0.052 0.000 1.048 50 K CA 2.074 58.322 56.287 -0.065 0.000 0.928 50 K CB -1.199 31.320 32.500 0.030 0.000 0.713 50 K HN 0.585 nan 8.250 nan 0.000 0.442 51 D N -0.021 120.402 120.400 0.039 0.000 2.269 51 D HA 0.113 4.755 4.640 0.003 0.000 0.208 51 D C 0.848 177.139 176.300 -0.016 0.000 0.963 51 D CA 0.903 54.947 54.000 0.074 0.000 0.864 51 D CB -0.360 40.567 40.800 0.212 0.000 0.936 51 D HN 0.558 nan 8.370 nan 0.000 0.505 52 A N 1.098 123.864 122.820 -0.091 0.000 2.454 52 A HA 0.108 4.429 4.320 0.003 0.000 0.260 52 A C 0.273 177.701 177.584 -0.259 0.000 1.106 52 A CA -0.061 51.814 52.037 -0.269 0.000 0.780 52 A CB 0.166 19.085 19.000 -0.135 0.000 1.044 52 A HN -0.053 nan 8.150 nan 0.000 0.498 53 E N 2.930 122.943 120.200 -0.312 0.000 2.206 53 E HA 0.259 4.611 4.350 0.003 0.000 0.244 53 E C 0.396 176.888 176.600 -0.181 0.000 1.055 53 E CA -0.202 56.086 56.400 -0.187 0.000 0.970 53 E CB 0.068 29.693 29.700 -0.125 0.000 1.256 53 E HN 0.757 nan 8.360 nan 0.000 0.456 54 I N 1.916 122.364 120.570 -0.205 0.000 2.335 54 I HA -0.323 3.849 4.170 0.003 0.000 0.251 54 I C 1.731 177.689 176.117 -0.266 0.000 1.129 54 I CA 1.119 62.263 61.300 -0.260 0.000 1.402 54 I CB 0.024 37.755 38.000 -0.448 0.000 1.069 54 I HN 0.400 nan 8.210 nan 0.000 0.424 55 E N 0.398 120.444 120.200 -0.256 0.000 2.065 55 E HA -0.254 4.098 4.350 0.003 0.000 0.201 55 E C 2.224 178.858 176.600 0.057 0.000 1.016 55 E CA 2.514 58.879 56.400 -0.060 0.000 0.818 55 E CB -0.619 29.110 29.700 0.049 0.000 0.749 55 E HN 0.610 nan 8.360 nan 0.000 0.453 56 T N -0.692 113.882 114.554 0.033 0.000 2.814 56 T HA 0.013 4.365 4.350 0.003 0.000 0.254 56 T C 2.081 176.858 174.700 0.127 0.000 1.037 56 T CA 0.698 62.840 62.100 0.071 0.000 1.143 56 T CB -0.578 68.311 68.868 0.035 0.000 0.866 56 T HN 0.027 nan 8.240 nan 0.000 0.431 57 I N 0.200 120.818 120.570 0.079 0.000 2.181 57 I HA -0.248 3.924 4.170 0.003 0.000 0.247 57 I C 2.548 178.813 176.117 0.248 0.000 1.081 57 I CA 1.745 63.139 61.300 0.157 0.000 1.340 57 I CB -0.410 37.546 38.000 -0.074 0.000 1.036 57 I HN 0.419 nan 8.210 nan 0.000 0.417 58 W N 2.027 123.329 121.300 0.004 0.000 2.374 58 W HA -0.249 4.413 4.660 0.003 0.000 0.288 58 W C 2.514 179.074 176.519 0.069 0.000 1.218 58 W CA 2.332 59.696 57.345 0.032 0.000 1.245 58 W CB 0.031 29.487 29.460 -0.007 0.000 1.126 58 W HN 0.127 nan 8.180 nan 0.000 0.545 59 K N -0.956 119.612 120.400 0.281 0.000 2.400 59 K HA -0.010 4.312 4.320 0.003 0.000 0.194 59 K C 1.582 178.231 176.600 0.082 0.000 1.033 59 K CA 1.298 57.686 56.287 0.167 0.000 1.021 59 K CB -1.116 31.469 32.500 0.142 0.000 0.808 59 K HN 0.291 nan 8.250 nan 0.000 0.505 60 c N -0.892 117.774 118.600 0.109 0.000 2.791 60 c HA 0.427 4.999 4.570 0.003 0.000 0.288 60 c C 0.426 174.366 174.090 -0.249 0.000 1.271 60 c CA -0.621 55.684 56.329 -0.040 0.000 1.726 60 c CB -0.500 41.997 42.510 -0.022 0.000 2.145 60 c HN 0.646 nan 8.230 nan 0.000 0.572 61 Y N 0.593 120.879 120.300 -0.023 0.000 2.549 61 Y HA 0.315 4.867 4.550 0.003 0.000 0.339 61 Y C 1.015 176.872 175.900 -0.072 0.000 1.053 61 Y CA -0.621 57.458 58.100 -0.035 0.000 1.105 61 Y CB 0.713 39.146 38.460 -0.044 0.000 1.258 61 Y HN -0.072 nan 8.280 nan 0.000 0.478 62 D N 0.679 121.134 120.400 0.091 0.000 2.249 62 D HA 0.191 4.833 4.640 0.003 0.000 0.205 62 D C 0.010 176.322 176.300 0.019 0.000 0.962 62 D CA 0.860 54.874 54.000 0.022 0.000 0.860 62 D CB 0.367 41.166 40.800 -0.002 0.000 0.955 62 D HN 0.490 nan 8.370 nan 0.000 0.505 63 A N -0.139 122.690 122.820 0.016 0.000 2.587 63 A HA 0.691 5.013 4.320 0.003 0.000 0.293 63 A C -1.367 176.143 177.584 -0.124 0.000 1.087 63 A CA -0.601 51.407 52.037 -0.049 0.000 0.692 63 A CB 1.429 20.407 19.000 -0.036 0.000 1.291 63 A HN -0.001 nan 8.150 nan 0.000 0.407 64 I N 1.055 121.500 120.570 -0.207 0.000 2.498 64 I HA 0.438 4.610 4.170 0.003 0.000 0.290 64 I C -1.036 174.884 176.117 -0.329 0.000 1.032 64 I CA -0.971 60.120 61.300 -0.349 0.000 1.073 64 I CB 2.170 39.876 38.000 -0.491 0.000 1.251 64 I HN 0.289 nan 8.210 nan 0.000 0.426 65 V N 6.445 126.147 119.914 -0.353 0.000 2.313 65 V HA 0.332 4.453 4.120 0.003 0.000 0.278 65 V C -0.433 175.466 176.094 -0.325 0.000 1.017 65 V CA -0.468 61.687 62.300 -0.242 0.000 0.823 65 V CB 0.790 32.508 31.823 -0.174 0.000 1.010 65 V HN 0.364 nan 8.190 nan 0.000 0.443 66 F N 3.972 123.899 119.950 -0.039 0.000 2.444 66 F HA 0.349 4.878 4.527 0.003 0.000 0.360 66 F C 0.463 176.243 175.800 -0.034 0.000 1.106 66 F CA -0.330 57.656 58.000 -0.024 0.000 1.170 66 F CB 1.120 40.118 39.000 -0.003 0.000 1.113 66 F HN 0.190 nan 8.300 nan 0.000 0.521 67 V N 6.857 126.834 119.914 0.105 0.000 2.304 67 V HA 0.581 4.703 4.120 0.003 0.000 0.269 67 V C 0.074 176.221 176.094 0.089 0.000 1.036 67 V CA -0.287 62.048 62.300 0.058 0.000 0.840 67 V CB 0.091 31.906 31.823 -0.014 0.000 1.036 67 V HN 0.862 nan 8.190 nan 0.000 0.466 68 M N 3.172 122.819 119.600 0.078 0.000 3.506 68 M HA 0.736 5.217 4.480 0.003 0.000 0.338 68 M C -0.939 175.382 176.300 0.036 0.000 1.270 68 M CA -0.857 54.474 55.300 0.052 0.000 0.907 68 M CB 1.382 33.999 32.600 0.029 0.000 2.012 68 M HN 0.376 nan 8.290 nan 0.000 0.541 69 A N 0.835 123.663 122.820 0.013 0.000 2.371 69 A HA 0.526 4.848 4.320 0.003 0.000 0.257 69 A C 0.751 178.329 177.584 -0.010 0.000 1.089 69 A CA -0.470 51.573 52.037 0.010 0.000 0.794 69 A CB 0.385 19.384 19.000 -0.001 0.000 1.029 69 A HN 0.893 nan 8.150 nan 0.000 0.488 70 L N 1.361 122.581 121.223 -0.004 0.000 2.089 70 L HA -0.221 4.121 4.340 0.003 0.000 0.213 70 L C 2.063 178.902 176.870 -0.053 0.000 1.079 70 L CA 2.662 57.487 54.840 -0.024 0.000 0.758 70 L CB -0.746 41.299 42.059 -0.024 0.000 0.891 70 L HN 0.960 nan 8.230 nan 0.000 0.433 71 E N -1.235 118.937 120.200 -0.047 0.000 2.051 71 E HA -0.178 4.174 4.350 0.003 0.000 0.192 71 E C 2.088 178.637 176.600 -0.086 0.000 0.991 71 E CA 1.045 57.411 56.400 -0.056 0.000 0.799 71 E CB -0.480 29.196 29.700 -0.040 0.000 0.748 71 E HN 0.650 nan 8.360 nan 0.000 0.449 72 G N 0.689 109.429 108.800 -0.099 0.000 2.446 72 G HA2 -0.301 3.661 3.960 0.003 0.000 0.217 72 G HA3 -0.301 3.661 3.960 0.003 0.000 0.217 72 G C 1.638 176.386 174.900 -0.254 0.000 1.168 72 G CA 1.020 46.023 45.100 -0.160 0.000 0.771 72 G HN 0.404 nan 8.290 nan 0.000 0.551 73 A N 0.804 123.465 122.820 -0.265 0.000 1.883 73 A HA -0.105 4.217 4.320 0.003 0.000 0.217 73 A C 2.681 180.033 177.584 -0.387 0.000 1.186 73 A CA 3.107 54.852 52.037 -0.487 0.000 0.624 73 A CB -1.267 17.576 19.000 -0.262 0.000 0.822 73 A HN 0.610 nan 8.150 nan 0.000 0.444 74 T N -2.294 112.146 114.554 -0.190 0.000 2.867 74 T HA -0.152 4.200 4.350 0.003 0.000 0.268 74 T C 1.968 176.609 174.700 -0.098 0.000 1.057 74 T CA 1.308 63.343 62.100 -0.107 0.000 1.136 74 T CB -0.338 68.492 68.868 -0.064 0.000 0.874 74 T HN 0.525 nan 8.240 nan 0.000 0.466 75 R N 0.903 121.333 120.500 -0.117 0.000 2.070 75 R HA -0.006 4.336 4.340 0.003 0.000 0.233 75 R C 2.483 178.737 176.300 -0.076 0.000 1.137 75 R CA 1.738 57.785 56.100 -0.088 0.000 0.945 75 R CB -0.557 29.688 30.300 -0.091 0.000 0.845 75 R HN 0.478 nan 8.270 nan 0.000 0.430 76 I N 0.362 120.863 120.570 -0.114 0.000 2.118 76 I HA -0.307 3.864 4.170 0.003 0.000 0.241 76 I C 2.377 178.554 176.117 0.099 0.000 1.070 76 I CA 1.340 62.641 61.300 0.003 0.000 1.327 76 I CB -0.327 37.565 38.000 -0.181 0.000 1.034 76 I HN 0.077 nan 8.210 nan 0.000 0.405 77 V N 0.327 120.241 119.914 -0.000 0.000 2.392 77 V HA -0.371 3.750 4.120 0.003 0.000 0.249 77 V C 2.645 178.807 176.094 0.113 0.000 1.059 77 V CA 2.056 64.471 62.300 0.190 0.000 1.051 77 V CB -0.653 31.271 31.823 0.167 0.000 0.658 77 V HN 0.719 nan 8.190 nan 0.000 0.455 78 C N 0.072 119.382 119.300 0.016 0.000 2.413 78 C HA -0.198 4.264 4.460 0.003 0.000 0.276 78 C C 2.810 177.730 174.990 -0.115 0.000 1.236 78 C CA 1.577 60.577 59.018 -0.031 0.000 1.735 78 C CB -1.027 26.686 27.740 -0.046 0.000 2.031 78 C HN 0.558 nan 8.230 nan 0.000 0.474 79 K N -1.215 119.068 120.400 -0.195 0.000 2.127 79 K HA -0.180 4.142 4.320 0.003 0.000 0.208 79 K C 1.366 177.565 176.600 -0.667 0.000 1.047 79 K CA 2.221 58.228 56.287 -0.466 0.000 0.927 79 K CB -0.250 31.827 32.500 -0.706 0.000 0.716 79 K HN 0.740 nan 8.250 nan 0.000 0.450 80 Y N -1.300 118.810 120.300 -0.317 0.000 2.445 80 Y HA 0.303 4.854 4.550 0.003 0.000 0.247 80 Y C 0.497 175.947 175.900 -0.750 0.000 1.129 80 Y CA -0.461 57.233 58.100 -0.677 0.000 1.251 80 Y CB 0.568 38.343 38.460 -1.142 0.000 1.176 80 Y HN -0.131 nan 8.280 nan 0.000 0.522 81 A N 1.744 124.455 122.820 -0.182 0.000 2.897 81 A HA 0.434 4.756 4.320 0.003 0.000 0.287 81 A C 0.910 178.548 177.584 0.091 0.000 1.748 81 A CA 0.429 52.534 52.037 0.113 0.000 1.397 81 A CB -1.353 17.782 19.000 0.225 0.000 1.049 81 A HN 0.339 nan 8.150 nan 0.000 0.592 87 D N 1.044 121.216 120.400 -0.380 0.000 2.575 87 D HA 0.571 5.213 4.640 0.003 0.000 0.236 87 D C -2.697 173.517 176.300 -0.142 0.000 1.075 87 D CA -1.667 52.288 54.000 -0.074 0.000 0.860 87 D CB 2.694 43.672 40.800 0.297 0.000 1.475 87 D HN 0.158 nan 8.370 nan 0.000 0.474 88 P HA 0.247 nan 4.420 nan 0.000 0.275 88 P C -0.823 176.646 177.300 0.282 0.000 1.228 88 P CA -0.472 62.590 63.100 -0.063 0.000 0.786 88 P CB 0.637 32.097 31.700 -0.399 0.000 0.927 89 A N 4.054 127.114 122.820 0.399 0.000 2.546 89 A HA 0.317 4.639 4.320 0.003 0.000 0.243 89 A C 0.383 177.952 177.584 -0.024 0.000 1.063 89 A CA 0.222 52.327 52.037 0.114 0.000 0.757 89 A CB -0.590 18.432 19.000 0.037 0.000 0.991 89 A HN 0.418 nan 8.150 nan 0.000 0.503 90 I N 2.691 123.236 120.570 -0.043 0.000 2.608 90 I HA 0.541 4.713 4.170 0.003 0.000 0.295 90 I C -0.491 175.637 176.117 0.018 0.000 1.049 90 I CA -0.510 60.798 61.300 0.013 0.000 1.063 90 I CB 1.529 39.612 38.000 0.139 0.000 1.248 90 I HN 0.339 nan 8.210 nan 0.000 0.424 91 V N 4.099 124.040 119.914 0.046 0.000 2.971 91 V HA 0.385 4.507 4.120 0.003 0.000 0.309 91 V C -0.965 175.190 176.094 0.102 0.000 1.130 91 V CA -0.614 61.706 62.300 0.033 0.000 0.964 91 V CB 2.979 34.791 31.823 -0.019 0.000 1.029 91 V HN 0.949 nan 8.190 nan 0.000 0.427 92 C N 6.362 125.713 119.300 0.086 0.000 2.345 92 C HA 0.760 5.222 4.460 0.003 0.000 0.323 92 C C -0.592 174.443 174.990 0.075 0.000 1.276 92 C CA -0.395 58.690 59.018 0.111 0.000 1.543 92 C CB -0.732 27.057 27.740 0.081 0.000 2.211 92 C HN 0.751 nan 8.230 nan 0.000 0.493 93 I N 6.694 127.305 120.570 0.069 0.000 2.465 93 I HA 0.345 4.517 4.170 0.003 0.000 0.291 93 I C -0.109 176.040 176.117 0.054 0.000 1.014 93 I CA -0.319 61.011 61.300 0.050 0.000 1.093 93 I CB 1.780 39.784 38.000 0.006 0.000 1.267 93 I HN 0.711 nan 8.210 nan 0.000 0.431 94 D N 4.299 124.739 120.400 0.067 0.000 2.344 94 D HA -0.039 4.603 4.640 0.003 0.000 0.244 94 D C 0.362 176.676 176.300 0.023 0.000 1.134 94 D CA -0.308 53.728 54.000 0.060 0.000 0.930 94 D CB 1.424 42.279 40.800 0.091 0.000 1.175 94 D HN 0.646 nan 8.370 nan 0.000 0.437 95 D N 0.110 120.528 120.400 0.029 0.000 2.392 95 D HA -0.174 4.467 4.640 0.003 0.000 0.228 95 D C 0.859 177.164 176.300 0.008 0.000 1.003 95 D CA 0.847 54.862 54.000 0.025 0.000 0.917 95 D CB -0.060 40.766 40.800 0.044 0.000 0.890 95 D HN 0.333 nan 8.370 nan 0.000 0.532 96 K N 0.211 120.602 120.400 -0.015 0.000 2.358 96 K HA 0.221 4.543 4.320 0.003 0.000 0.200 96 K C 0.397 176.956 176.600 -0.068 0.000 1.030 96 K CA -0.152 56.112 56.287 -0.039 0.000 1.097 96 K CB 0.600 33.065 32.500 -0.059 0.000 0.862 96 K HN 0.181 nan 8.250 nan 0.000 0.534 97 I N 0.457 120.989 120.570 -0.065 0.000 6.250 97 I HA -0.391 3.781 4.170 0.003 0.000 0.126 97 I C 0.163 176.190 176.117 -0.150 0.000 1.820 97 I CA 0.327 61.580 61.300 -0.079 0.000 2.062 97 I CB -2.361 35.605 38.000 -0.057 0.000 3.453 97 I HN 0.241 nan 8.210 nan 0.000 0.177 98 N N -0.113 118.425 118.700 -0.270 0.000 2.333 98 N HA 0.062 4.804 4.740 0.003 0.000 0.178 98 N C -0.175 174.953 175.510 -0.635 0.000 1.018 98 N CA 1.143 53.857 53.050 -0.561 0.000 0.882 98 N CB 0.244 38.173 38.487 -0.930 0.000 0.984 98 N HN 0.479 nan 8.380 nan 0.000 0.434 99 Y N -1.020 119.272 120.300 -0.014 0.000 2.524 99 Y HA 0.524 5.076 4.550 0.003 0.000 0.347 99 Y C -0.726 175.160 175.900 -0.022 0.000 1.005 99 Y CA -1.284 56.804 58.100 -0.018 0.000 1.025 99 Y CB 1.342 39.792 38.460 -0.016 0.000 1.275 99 Y HN -0.406 nan 8.280 nan 0.000 0.460 100 V N 4.449 124.450 119.914 0.144 0.000 2.407 100 V HA 0.474 4.595 4.120 0.003 0.000 0.291 100 V C -0.522 175.598 176.094 0.044 0.000 1.018 100 V CA -0.711 61.627 62.300 0.064 0.000 0.842 100 V CB 1.196 33.026 31.823 0.012 0.000 0.996 100 V HN 0.582 nan 8.190 nan 0.000 0.426 101 I N 7.330 127.920 120.570 0.032 0.000 2.420 101 I HA 0.373 4.545 4.170 0.003 0.000 0.282 101 I C -2.383 173.726 176.117 -0.013 0.000 1.019 101 I CA -2.066 59.234 61.300 -0.000 0.000 1.130 101 I CB 2.366 40.363 38.000 -0.004 0.000 1.262 101 I HN 0.370 nan 8.210 nan 0.000 0.454 102 P HA 0.092 nan 4.420 nan 0.000 0.268 102 P C 0.231 177.502 177.300 -0.048 0.000 1.204 102 P CA 0.138 63.202 63.100 -0.059 0.000 0.768 102 P CB 1.277 32.917 31.700 -0.100 0.000 0.842 103 L N 1.717 122.924 121.223 -0.028 0.000 2.642 103 L HA 0.330 4.672 4.340 0.003 0.000 0.233 103 L C 0.603 177.466 176.870 -0.010 0.000 1.077 103 L CA 0.212 55.050 54.840 -0.003 0.000 0.879 103 L CB 0.256 42.346 42.059 0.051 0.000 1.151 103 L HN 0.279 nan 8.230 nan 0.000 0.495 104 L N -1.101 120.084 121.223 -0.063 0.000 2.591 104 L HA 0.647 4.989 4.340 0.003 0.000 0.257 104 L C 0.085 176.710 176.870 -0.408 0.000 0.935 104 L CA 0.425 55.203 54.840 -0.104 0.000 0.873 104 L CB 2.015 44.132 42.059 0.097 0.000 1.397 104 L HN 0.083 nan 8.230 nan 0.000 0.414 105 G N 2.125 110.425 108.800 -0.834 0.000 2.141 105 G HA2 -0.196 3.765 3.960 0.003 0.000 0.231 105 G HA3 -0.196 3.765 3.960 0.003 0.000 0.231 105 G C 0.788 175.061 174.900 -1.045 0.000 0.984 105 G CA 0.476 44.382 45.100 -1.990 0.000 0.660 105 G HN 1.501 nan 8.290 nan 0.000 0.525 106 G N -0.274 108.209 108.800 -0.528 0.000 2.503 106 G HA2 -0.226 3.736 3.960 0.003 0.000 0.221 106 G HA3 -0.226 3.736 3.960 0.003 0.000 0.221 106 G C 1.134 175.849 174.900 -0.308 0.000 1.131 106 G CA 1.946 46.850 45.100 -0.325 0.000 0.756 106 G HN 0.697 nan 8.290 nan 0.000 0.572 107 H N -0.112 118.794 119.070 -0.272 0.000 2.446 107 H HA -0.109 4.448 4.556 0.003 0.000 0.296 107 H C 2.030 177.312 175.328 -0.077 0.000 1.047 107 H CA 2.221 58.206 56.048 -0.104 0.000 1.156 107 H CB -0.482 29.322 29.762 0.071 0.000 1.405 107 H HN 0.649 nan 8.280 nan 0.000 0.588 108 W N 0.059 121.438 121.300 0.132 0.000 3.468 108 W HA 0.300 4.961 4.660 0.002 0.000 0.327 108 W C 0.644 177.166 176.519 0.005 0.000 1.259 108 W CA 0.244 57.623 57.345 0.056 0.000 1.706 108 W CB -0.320 29.158 29.460 0.031 0.000 1.007 108 W HN 0.388 nan 8.180 nan 0.000 0.764 109 G N -1.005 107.726 108.800 -0.115 0.000 2.175 109 G HA2 -0.182 3.780 3.960 0.003 0.000 0.182 109 G HA3 -0.182 3.780 3.960 0.003 0.000 0.182 109 G C 1.171 175.976 174.900 -0.158 0.000 1.003 109 G CA -0.253 44.795 45.100 -0.087 0.000 0.666 109 G HN 0.762 nan 8.290 nan 0.000 0.506 110 A N 0.536 123.180 122.820 -0.294 0.000 2.019 110 A HA -0.028 4.293 4.320 0.003 0.000 0.219 110 A C 2.168 179.655 177.584 -0.163 0.000 1.164 110 A CA 2.258 54.147 52.037 -0.247 0.000 0.644 110 A CB -0.380 18.416 19.000 -0.339 0.000 0.805 110 A HN 0.439 nan 8.150 nan 0.000 0.449 111 N N 0.665 119.271 118.700 -0.156 0.000 2.106 111 N HA -0.116 4.625 4.740 0.003 0.000 0.188 111 N C 1.124 176.580 175.510 -0.089 0.000 1.029 111 N CA 1.562 54.544 53.050 -0.113 0.000 0.848 111 N CB -0.431 37.990 38.487 -0.110 0.000 1.007 111 N HN 0.443 nan 8.380 nan 0.000 0.423 112 D N 0.718 121.067 120.400 -0.085 0.000 2.144 112 D HA -0.031 4.610 4.640 0.003 0.000 0.200 112 D C 2.103 178.358 176.300 -0.075 0.000 0.978 112 D CA 0.384 54.342 54.000 -0.071 0.000 0.833 112 D CB -0.138 40.625 40.800 -0.061 0.000 0.961 112 D HN 0.284 nan 8.370 nan 0.000 0.470 113 I N 1.435 121.956 120.570 -0.082 0.000 2.163 113 I HA -0.277 3.895 4.170 0.003 0.000 0.243 113 I C 2.538 178.607 176.117 -0.080 0.000 1.085 113 I CA 1.221 62.472 61.300 -0.082 0.000 1.347 113 I CB -0.197 37.756 38.000 -0.078 0.000 1.044 113 I HN -0.078 nan 8.210 nan 0.000 0.408 114 A N 0.600 123.375 122.820 -0.075 0.000 1.933 114 A HA -0.189 4.132 4.320 0.003 0.000 0.218 114 A C 2.399 179.950 177.584 -0.056 0.000 1.175 114 A CA 1.448 53.448 52.037 -0.061 0.000 0.628 114 A CB -0.530 18.438 19.000 -0.054 0.000 0.814 114 A HN 0.313 nan 8.150 nan 0.000 0.444 115 R N -0.432 120.033 120.500 -0.059 0.000 2.075 115 R HA -0.117 4.225 4.340 0.003 0.000 0.232 115 R C 2.095 178.356 176.300 -0.064 0.000 1.126 115 R CA 1.691 57.760 56.100 -0.052 0.000 0.963 115 R CB -0.282 29.988 30.300 -0.049 0.000 0.858 115 R HN 0.677 nan 8.270 nan 0.000 0.435 116 E N 0.324 120.476 120.200 -0.081 0.000 2.112 116 E HA -0.134 4.218 4.350 0.003 0.000 0.190 116 E C 1.777 178.294 176.600 -0.139 0.000 0.979 116 E CA 0.457 56.792 56.400 -0.108 0.000 0.814 116 E CB 0.019 29.650 29.700 -0.114 0.000 0.762 116 E HN 0.046 nan 8.360 nan 0.000 0.460 117 L N 1.157 122.309 121.223 -0.119 0.000 2.083 117 L HA -0.166 4.176 4.340 0.003 0.000 0.209 117 L C 2.384 179.196 176.870 -0.096 0.000 1.083 117 L CA 1.973 56.741 54.840 -0.120 0.000 0.752 117 L CB -0.677 41.327 42.059 -0.092 0.000 0.899 117 L HN 0.123 nan 8.230 nan 0.000 0.433 118 S N -2.204 113.454 115.700 -0.070 0.000 2.371 118 S HA -0.111 4.361 4.470 0.003 0.000 0.224 118 S C 1.993 176.563 174.600 -0.050 0.000 1.029 118 S CA 1.028 59.199 58.200 -0.048 0.000 0.978 118 S CB -0.918 62.267 63.200 -0.025 0.000 0.833 118 S HN 0.163 nan 8.310 nan 0.000 0.466 119 V N 2.978 122.857 119.914 -0.059 0.000 2.215 119 V HA -0.247 3.875 4.120 0.003 0.000 0.249 119 V C 2.540 178.597 176.094 -0.061 0.000 1.054 119 V CA 2.434 64.701 62.300 -0.054 0.000 1.012 119 V CB -0.960 30.824 31.823 -0.064 0.000 0.639 119 V HN 0.536 nan 8.190 nan 0.000 0.448 120 I N -0.480 120.013 120.570 -0.129 0.000 2.181 120 I HA -0.313 3.859 4.170 0.003 0.000 0.247 120 I C 1.898 177.990 176.117 -0.041 0.000 1.081 120 I CA 1.849 63.061 61.300 -0.146 0.000 1.340 120 I CB -0.283 37.519 38.000 -0.329 0.000 1.036 120 I HN 0.310 nan 8.210 nan 0.000 0.417 121 L N -0.119 121.074 121.223 -0.050 0.000 2.667 121 L HA 0.140 4.482 4.340 0.003 0.000 0.232 121 L C 0.671 177.527 176.870 -0.023 0.000 1.138 121 L CA -0.073 54.750 54.840 -0.029 0.000 0.921 121 L CB -0.467 41.566 42.059 -0.043 0.000 1.180 121 L HN 0.361 nan 8.230 nan 0.000 0.487 122 N N 1.037 119.725 118.700 -0.019 0.000 2.650 122 N HA -0.206 4.536 4.740 0.003 0.000 0.272 122 N C -0.348 175.142 175.510 -0.033 0.000 1.058 122 N CA 0.426 53.465 53.050 -0.019 0.000 0.765 122 N CB -0.110 38.370 38.487 -0.011 0.000 0.902 122 N HN 0.316 nan 8.380 nan 0.000 0.551 123 S N -0.107 115.572 115.700 -0.034 0.000 2.806 123 S HA 0.645 5.117 4.470 0.003 0.000 0.306 123 S C -0.907 173.684 174.600 -0.016 0.000 1.167 123 S CA -0.298 57.876 58.200 -0.044 0.000 0.847 123 S CB 2.111 65.285 63.200 -0.043 0.000 1.216 123 S HN 0.286 nan 8.310 nan 0.000 0.532 124 T N 3.826 118.389 114.554 0.015 0.000 2.786 124 T HA 0.547 4.899 4.350 0.003 0.000 0.283 124 T C -2.816 171.944 174.700 0.101 0.000 0.992 124 T CA -1.068 61.073 62.100 0.069 0.000 0.954 124 T CB 1.594 70.542 68.868 0.132 0.000 0.934 124 T HN 0.389 nan 8.240 nan 0.000 0.440 125 P HA 0.323 nan 4.420 nan 0.000 0.281 125 P C -0.731 176.581 177.300 0.021 0.000 1.252 125 P CA -0.558 62.558 63.100 0.028 0.000 0.778 125 P CB 0.728 32.425 31.700 -0.007 0.000 0.895 126 I N 5.446 126.018 120.570 0.004 0.000 2.313 126 I HA 0.222 4.394 4.170 0.003 0.000 0.286 126 I C 0.454 176.539 176.117 -0.053 0.000 1.091 126 I CA -0.721 60.553 61.300 -0.042 0.000 1.216 126 I CB -0.101 37.839 38.000 -0.099 0.000 1.434 126 I HN 0.182 nan 8.210 nan 0.000 0.487 127 I N 5.653 126.193 120.570 -0.049 0.000 2.342 127 I HA 0.316 4.488 4.170 0.003 0.000 0.291 127 I C 0.982 177.063 176.117 -0.060 0.000 1.010 127 I CA 0.000 61.266 61.300 -0.058 0.000 1.308 127 I CB 1.140 39.108 38.000 -0.054 0.000 1.400 127 I HN 0.494 nan 8.210 nan 0.000 0.488 137 L N 1.228 122.510 121.223 0.098 0.000 2.365 137 L HA 0.841 5.183 4.340 0.003 0.000 0.267 137 L C 0.949 177.822 176.870 0.004 0.000 1.033 137 L CA -0.966 53.914 54.840 0.067 0.000 0.802 137 L CB 2.175 44.258 42.059 0.040 0.000 1.267 137 L HN 0.977 nan 8.230 nan 0.000 0.457 138 S N -0.636 115.049 115.700 -0.026 0.000 2.600 138 S HA 0.358 4.830 4.470 0.003 0.000 0.300 138 S C 0.449 175.012 174.600 -0.063 0.000 1.087 138 S CA -0.670 57.492 58.200 -0.063 0.000 0.965 138 S CB 1.734 64.877 63.200 -0.094 0.000 1.089 138 S HN 0.533 nan 8.310 nan 0.000 0.496 139 I N 1.660 122.189 120.570 -0.069 0.000 2.226 139 I HA -0.054 4.118 4.170 0.003 0.000 0.245 139 I C 2.037 178.129 176.117 -0.042 0.000 1.100 139 I CA 1.714 62.976 61.300 -0.064 0.000 1.374 139 I CB -0.871 37.092 38.000 -0.062 0.000 1.057 139 I HN 0.895 nan 8.210 nan 0.000 0.413 140 E N 0.460 120.633 120.200 -0.046 0.000 2.065 140 E HA -0.271 4.081 4.350 0.003 0.000 0.201 140 E C 2.345 178.921 176.600 -0.040 0.000 1.016 140 E CA 1.930 58.305 56.400 -0.042 0.000 0.818 140 E CB -0.359 29.303 29.700 -0.062 0.000 0.749 140 E HN 0.452 nan 8.360 nan 0.000 0.453 141 R N 0.059 120.522 120.500 -0.062 0.000 2.105 141 R HA -0.099 4.243 4.340 0.003 0.000 0.239 141 R C 2.318 178.628 176.300 0.015 0.000 1.135 141 R CA 1.406 57.475 56.100 -0.052 0.000 0.967 141 R CB -0.372 29.887 30.300 -0.068 0.000 0.861 141 R HN 0.252 nan 8.270 nan 0.000 0.442 142 I N 0.016 120.605 120.570 0.031 0.000 2.617 142 I HA -0.123 4.049 4.170 0.003 0.000 0.256 142 I C 2.464 178.643 176.117 0.103 0.000 1.167 142 I CA 0.642 62.000 61.300 0.097 0.000 1.469 142 I CB -0.271 37.713 38.000 -0.026 0.000 1.098 142 I HN 0.157 nan 8.210 nan 0.000 0.436 143 A N 1.499 124.350 122.820 0.053 0.000 1.855 143 A HA -0.190 4.131 4.320 0.003 0.000 0.215 143 A C 2.086 179.723 177.584 0.088 0.000 1.191 143 A CA 1.736 53.812 52.037 0.065 0.000 0.613 143 A CB -0.684 18.339 19.000 0.039 0.000 0.829 143 A HN 0.358 nan 8.150 nan 0.000 0.442 144 N N 0.784 119.522 118.700 0.064 0.000 2.060 144 N HA -0.188 4.554 4.740 0.003 0.000 0.195 144 N C 1.628 177.219 175.510 0.134 0.000 1.028 144 N CA 1.913 55.012 53.050 0.082 0.000 0.861 144 N CB -0.604 37.898 38.487 0.025 0.000 1.029 144 N HN 0.508 nan 8.380 nan 0.000 0.428 145 I N 0.543 121.164 120.570 0.085 0.000 2.264 145 I HA -0.201 3.971 4.170 0.003 0.000 0.248 145 I C 1.886 178.147 176.117 0.240 0.000 1.111 145 I CA 1.124 62.466 61.300 0.069 0.000 1.382 145 I CB -0.850 37.199 38.000 0.082 0.000 1.060 145 I HN 0.119 nan 8.210 nan 0.000 0.418 146 L N 0.366 121.724 121.223 0.224 0.000 2.585 146 L HA 0.236 4.578 4.340 0.003 0.000 0.226 146 L C 0.533 177.511 176.870 0.180 0.000 1.113 146 L CA -0.104 54.865 54.840 0.215 0.000 0.876 146 L CB 0.160 42.332 42.059 0.189 0.000 1.072 146 L HN 0.073 nan 8.230 nan 0.000 0.468 147 I N 0.936 121.618 120.570 0.186 0.000 7.533 147 I HA -0.280 3.892 4.170 0.003 0.000 0.126 147 I C -0.104 176.073 176.117 0.100 0.000 1.830 147 I CA 0.441 61.825 61.300 0.140 0.000 2.068 147 I CB -1.354 36.712 38.000 0.111 0.000 3.648 147 I HN 0.325 nan 8.210 nan 0.000 0.179 148 A N 2.759 125.633 122.820 0.091 0.000 2.597 148 A HA 0.906 5.228 4.320 0.003 0.000 0.292 148 A C -0.509 177.115 177.584 0.067 0.000 1.057 148 A CA -0.195 51.890 52.037 0.080 0.000 0.674 148 A CB 1.404 20.458 19.000 0.091 0.000 1.278 148 A HN 0.704 nan 8.150 nan 0.000 0.416 149 K N 0.954 121.391 120.400 0.062 0.000 2.207 149 K HA 0.782 5.104 4.320 0.003 0.000 0.255 149 K C -0.576 176.062 176.600 0.063 0.000 0.941 149 K CA -0.462 55.856 56.287 0.052 0.000 0.825 149 K CB 0.917 33.441 32.500 0.039 0.000 1.119 149 K HN 0.807 nan 8.250 nan 0.000 0.430 150 I N 3.454 124.057 120.570 0.054 0.000 2.396 150 I HA 0.206 4.378 4.170 0.003 0.000 0.289 150 I C 1.169 177.329 176.117 0.073 0.000 1.056 150 I CA -0.251 61.088 61.300 0.066 0.000 1.365 150 I CB 0.807 38.834 38.000 0.044 0.000 1.407 150 I HN 0.750 nan 8.210 nan 0.000 0.509 151 I N 3.011 123.647 120.570 0.109 0.000 3.854 151 I HA 0.085 4.257 4.170 0.003 0.000 0.312 151 I C 0.420 176.597 176.117 0.100 0.000 1.273 151 I CA 0.196 61.553 61.300 0.094 0.000 1.298 151 I CB -0.271 37.782 38.000 0.089 0.000 1.071 151 I HN 0.615 nan 8.210 nan 0.000 0.428 152 N N 2.115 120.903 118.700 0.146 0.000 2.844 152 N HA 0.238 4.980 4.740 0.003 0.000 0.268 152 N C -2.172 173.399 175.510 0.100 0.000 1.574 152 N CA -1.900 51.235 53.050 0.142 0.000 0.838 152 N CB 0.370 39.007 38.487 0.250 0.000 1.177 152 N HN 0.082 nan 8.380 nan 0.000 0.495 153 P HA -0.071 nan 4.420 nan 0.000 0.242 153 P C 0.784 178.105 177.300 0.035 0.000 1.197 153 P CA 0.704 63.829 63.100 0.041 0.000 0.765 153 P CB 0.374 32.092 31.700 0.030 0.000 0.936 154 E N -0.259 119.969 120.200 0.046 0.000 2.347 154 E HA -0.096 4.256 4.350 0.003 0.000 0.196 154 E C 0.691 177.315 176.600 0.040 0.000 1.008 154 E CA 0.667 57.091 56.400 0.040 0.000 0.852 154 E CB -0.747 28.980 29.700 0.045 0.000 0.783 154 E HN 0.173 nan 8.360 nan 0.000 0.505 155 N N 0.626 119.354 118.700 0.046 0.000 2.251 155 N HA 0.213 4.955 4.740 0.003 0.000 0.217 155 N C 1.319 176.839 175.510 0.016 0.000 1.124 155 N CA -0.099 52.972 53.050 0.036 0.000 0.843 155 N CB 0.336 38.847 38.487 0.040 0.000 1.024 155 N HN 0.234 nan 8.380 nan 0.000 0.501 156 I N -0.440 120.136 120.570 0.010 0.000 2.233 156 I HA -0.169 4.003 4.170 0.003 0.000 0.243 156 I C 1.894 178.000 176.117 -0.018 0.000 1.093 156 I CA 0.818 62.113 61.300 -0.008 0.000 1.380 156 I CB -0.105 37.892 38.000 -0.006 0.000 1.067 156 I HN -0.070 nan 8.210 nan 0.000 0.413 157 V N 2.395 122.305 119.914 -0.008 0.000 2.237 157 V HA -0.308 3.814 4.120 0.003 0.000 0.245 157 V C 2.580 178.664 176.094 -0.018 0.000 1.046 157 V CA 2.423 64.716 62.300 -0.013 0.000 1.007 157 V CB -0.815 31.007 31.823 -0.003 0.000 0.638 157 V HN 0.522 nan 8.190 nan 0.000 0.445 158 K N 0.060 120.462 120.400 0.003 0.000 2.147 158 K HA -0.166 4.156 4.320 0.003 0.000 0.205 158 K C 2.083 178.663 176.600 -0.034 0.000 1.049 158 K CA 2.052 58.347 56.287 0.014 0.000 0.936 158 K CB -0.504 32.038 32.500 0.070 0.000 0.722 158 K HN 0.410 nan 8.250 nan 0.000 0.446 159 I N 2.317 122.861 120.570 -0.043 0.000 2.439 159 I HA -0.180 3.992 4.170 0.003 0.000 0.251 159 I C 1.478 177.486 176.117 -0.182 0.000 1.139 159 I CA 1.007 62.230 61.300 -0.129 0.000 1.438 159 I CB -0.167 37.792 38.000 -0.069 0.000 1.085 159 I HN 0.160 nan 8.210 nan 0.000 0.427 160 N N 0.951 119.582 118.700 -0.116 0.000 2.120 160 N HA -0.099 4.643 4.740 0.003 0.000 0.188 160 N C 1.885 177.323 175.510 -0.120 0.000 1.024 160 N CA 1.551 54.536 53.050 -0.109 0.000 0.852 160 N CB -0.505 37.937 38.487 -0.075 0.000 1.003 160 N HN 0.451 nan 8.380 nan 0.000 0.424 161 A N 0.656 123.411 122.820 -0.109 0.000 1.969 161 A HA 0.081 4.403 4.320 0.003 0.000 0.218 161 A C 2.305 179.801 177.584 -0.146 0.000 1.169 161 A CA 1.703 53.682 52.037 -0.096 0.000 0.635 161 A CB -0.744 18.221 19.000 -0.058 0.000 0.810 161 A HN 0.301 nan 8.150 nan 0.000 0.445 162 A N -0.144 122.518 122.820 -0.264 0.000 1.902 162 A HA -0.077 4.245 4.320 0.003 0.000 0.217 162 A C 2.158 179.561 177.584 -0.302 0.000 1.181 162 A CA 1.530 53.303 52.037 -0.440 0.000 0.623 162 A CB -0.597 17.752 19.000 -1.084 0.000 0.818 162 A HN 0.469 nan 8.150 nan 0.000 0.443 163 L N -0.734 120.343 121.223 -0.243 0.000 2.083 163 L HA -0.131 4.210 4.340 0.003 0.000 0.209 163 L C 2.563 179.380 176.870 -0.088 0.000 1.083 163 L CA 0.788 55.534 54.840 -0.157 0.000 0.752 163 L CB -0.295 41.690 42.059 -0.125 0.000 0.899 163 L HN 0.420 nan 8.230 nan 0.000 0.433 164 L N -0.052 121.121 121.223 -0.084 0.000 2.109 164 L HA -0.152 4.190 4.340 0.003 0.000 0.207 164 L C 2.321 179.178 176.870 -0.023 0.000 1.086 164 L CA 1.482 56.297 54.840 -0.042 0.000 0.760 164 L CB -0.447 41.575 42.059 -0.062 0.000 0.910 164 L HN 0.233 nan 8.230 nan 0.000 0.437 165 R N 0.788 121.256 120.500 -0.054 0.000 2.357 165 R HA -0.042 4.299 4.340 0.003 0.000 0.202 165 R C 0.546 176.825 176.300 -0.036 0.000 1.047 165 R CA 0.764 56.841 56.100 -0.039 0.000 1.034 165 R CB -0.780 29.490 30.300 -0.051 0.000 0.875 165 R HN 0.598 nan 8.270 nan 0.000 0.473 166 D N 0.480 120.856 120.400 -0.040 0.000 2.811 166 D HA -0.230 4.412 4.640 0.003 0.000 0.231 166 D C -0.292 175.983 176.300 -0.042 0.000 1.157 166 D CA 1.441 55.423 54.000 -0.030 0.000 0.716 166 D CB -1.781 39.019 40.800 0.000 0.000 1.077 166 D HN 0.581 nan 8.370 nan 0.000 0.428 167 E N -0.179 119.974 120.200 -0.079 0.000 2.392 167 E HA 0.463 4.815 4.350 0.003 0.000 0.256 167 E C 1.092 177.665 176.600 -0.045 0.000 1.145 167 E CA 0.180 56.550 56.400 -0.050 0.000 0.929 167 E CB 1.028 30.688 29.700 -0.067 0.000 0.998 167 E HN 0.720 nan 8.360 nan 0.000 0.442 168 S N 1.288 116.992 115.700 0.007 0.000 2.528 168 S HA 0.333 4.805 4.470 0.003 0.000 0.277 168 S C -0.328 174.287 174.600 0.024 0.000 1.297 168 S CA -0.567 57.635 58.200 0.003 0.000 1.052 168 S CB 0.114 63.322 63.200 0.013 0.000 0.917 168 S HN 0.348 nan 8.310 nan 0.000 0.492 169 I N 2.939 123.491 120.570 -0.029 0.000 2.509 169 I HA 0.346 4.518 4.170 0.003 0.000 0.293 169 I C -0.220 175.852 176.117 -0.074 0.000 1.020 169 I CA -0.535 60.744 61.300 -0.035 0.000 1.088 169 I CB 1.825 39.758 38.000 -0.110 0.000 1.267 169 I HN 0.695 nan 8.210 nan 0.000 0.430 170 c N 6.274 124.829 118.600 -0.075 0.000 2.539 170 c HA 0.535 5.107 4.570 0.003 0.000 0.392 170 c C 0.222 174.223 174.090 -0.148 0.000 1.269 170 c CA -0.378 55.891 56.329 -0.101 0.000 2.250 170 c CB -0.123 42.326 42.510 -0.102 0.000 2.584 170 c HN 0.492 nan 8.230 nan 0.000 0.589 171 I N 2.803 123.299 120.570 -0.125 0.000 2.410 171 I HA 0.271 4.443 4.170 0.003 0.000 0.286 171 I C -0.871 175.215 176.117 -0.053 0.000 1.009 171 I CA 0.063 61.291 61.300 -0.120 0.000 1.111 171 I CB 1.332 39.252 38.000 -0.134 0.000 1.262 171 I HN 0.565 nan 8.210 nan 0.000 0.443 172 D N 4.703 125.073 120.400 -0.051 0.000 2.375 172 D HA 0.571 5.213 4.640 0.003 0.000 0.247 172 D C 0.444 176.783 176.300 0.065 0.000 1.061 172 D CA 0.113 54.126 54.000 0.021 0.000 0.834 172 D CB 1.802 42.633 40.800 0.052 0.000 1.247 172 D HN 0.777 nan 8.370 nan 0.000 0.489 173 G N 3.638 112.486 108.800 0.079 0.000 2.325 173 G HA2 -0.162 3.800 3.960 0.003 0.000 0.248 173 G HA3 -0.162 3.800 3.960 0.003 0.000 0.248 173 G C 0.114 175.064 174.900 0.084 0.000 1.108 173 G CA -0.262 44.892 45.100 0.089 0.000 0.881 173 G HN 0.427 nan 8.290 nan 0.000 0.494 178 V N -0.768 119.162 119.914 0.026 0.000 2.638 178 V HA 0.862 4.984 4.120 0.003 0.000 0.306 178 V C 0.619 176.557 176.094 -0.261 0.000 1.052 178 V CA -0.419 61.793 62.300 -0.146 0.000 0.885 178 V CB 1.057 32.724 31.823 -0.261 0.000 0.999 178 V HN 1.764 nan 8.190 nan 0.000 0.424 179 N N 3.816 122.361 118.700 -0.259 0.000 2.396 179 N HA 0.450 5.192 4.740 0.003 0.000 0.287 179 N C -0.876 174.493 175.510 -0.235 0.000 1.316 179 N CA 0.524 53.470 53.050 -0.173 0.000 0.972 179 N CB -0.303 38.111 38.487 -0.122 0.000 1.341 179 N HN 0.654 nan 8.380 nan 0.000 0.487 180 F N 1.230 121.183 119.950 0.004 0.000 2.518 180 F HA 0.519 5.047 4.527 0.003 0.000 0.323 180 F C -1.543 174.256 175.800 -0.000 0.000 1.129 180 F CA -2.283 55.717 58.000 -0.001 0.000 0.920 180 F CB 1.802 40.803 39.000 0.001 0.000 1.160 180 F HN 0.330 nan 8.300 nan 0.000 0.440 181 P HA -0.073 nan 4.420 nan 0.000 0.284 181 P C 0.816 178.169 177.300 0.089 0.000 1.592 181 P CA 1.194 64.364 63.100 0.116 0.000 1.265 181 P CB 0.469 32.226 31.700 0.094 0.000 0.876 182 E N -0.459 119.772 120.200 0.051 0.000 2.276 182 E HA -0.110 4.242 4.350 0.003 0.000 0.193 182 E C 1.417 178.030 176.600 0.022 0.000 0.983 182 E CA 1.031 57.453 56.400 0.036 0.000 0.861 182 E CB -1.204 28.511 29.700 0.025 0.000 0.817 182 E HN 0.627 nan 8.360 nan 0.000 0.485 183 N N 1.012 119.719 118.700 0.011 0.000 2.025 183 N HA -0.091 4.651 4.740 0.003 0.000 0.194 183 N C 0.728 176.223 175.510 -0.025 0.000 1.044 183 N CA 0.821 53.866 53.050 -0.009 0.000 0.851 183 N CB -0.958 37.515 38.487 -0.022 0.000 1.036 183 N HN 0.367 nan 8.380 nan 0.000 0.422 184 I N 1.971 122.512 120.570 -0.048 0.000 2.978 184 I HA 0.023 4.195 4.170 0.003 0.000 0.293 184 I C 0.991 177.086 176.117 -0.036 0.000 1.218 184 I CA 0.640 61.882 61.300 -0.096 0.000 1.393 184 I CB -0.809 37.066 38.000 -0.208 0.000 1.394 184 I HN 0.313 nan 8.210 nan 0.000 0.541 185 K N 6.326 126.702 120.400 -0.041 0.000 2.265 185 K HA 0.891 5.213 4.320 0.003 0.000 0.267 185 K C -0.388 176.204 176.600 -0.012 0.000 0.994 185 K CA -0.070 56.211 56.287 -0.010 0.000 0.860 185 K CB 0.845 33.341 32.500 -0.006 0.000 1.099 185 K HN 0.692 nan 8.250 nan 0.000 0.448 192 S N -1.012 114.640 115.700 -0.080 0.000 2.496 192 S HA 0.100 4.572 4.470 0.003 0.000 0.224 192 S C -0.274 173.970 174.600 -0.595 0.000 0.996 192 S CA 0.960 58.967 58.200 -0.322 0.000 0.927 192 S CB -0.121 62.840 63.200 -0.400 0.000 0.774 192 S HN 0.671 nan 8.310 nan 0.000 0.524 193 Y N 0.826 121.059 120.300 -0.113 0.000 2.376 193 Y HA 0.569 5.120 4.550 0.002 0.000 0.340 193 Y C -0.153 175.611 175.900 -0.226 0.000 0.965 193 Y CA -1.082 56.923 58.100 -0.158 0.000 1.078 193 Y CB 1.007 39.388 38.460 -0.132 0.000 1.193 193 Y HN -0.055 nan 8.280 nan 0.000 0.452 194 I N 5.100 125.546 120.570 -0.207 0.000 2.465 194 I HA 0.397 4.569 4.170 0.003 0.000 0.291 194 I C -0.662 175.201 176.117 -0.424 0.000 1.014 194 I CA -0.844 60.212 61.300 -0.406 0.000 1.093 194 I CB 1.891 39.422 38.000 -0.781 0.000 1.267 194 I HN 0.587 nan 8.210 nan 0.000 0.431 195 I N 4.291 124.653 120.570 -0.347 0.000 2.330 195 I HA 0.249 4.421 4.170 0.003 0.000 0.289 195 I C 0.293 176.233 176.117 -0.295 0.000 1.001 195 I CA -0.127 60.989 61.300 -0.306 0.000 1.193 195 I CB 1.681 39.557 38.000 -0.206 0.000 1.345 195 I HN 0.469 nan 8.210 nan 0.000 0.461 196 S N 5.758 121.253 115.700 -0.342 0.000 2.472 196 S HA 0.630 5.102 4.470 0.003 0.000 0.303 196 S C 0.272 174.929 174.600 0.094 0.000 1.099 196 S CA -0.483 57.622 58.200 -0.160 0.000 1.077 196 S CB 1.094 64.120 63.200 -0.290 0.000 1.031 196 S HN 0.566 nan 8.310 nan 0.000 0.487 197 L N 3.838 125.142 121.223 0.134 0.000 2.906 197 L HA 0.380 4.722 4.340 0.003 0.000 0.255 197 L C 0.945 177.927 176.870 0.186 0.000 1.166 197 L CA -0.291 54.645 54.840 0.161 0.000 0.977 197 L CB 0.106 42.232 42.059 0.112 0.000 1.313 197 L HN 0.374 nan 8.230 nan 0.000 0.549 201 K N -1.621 118.815 120.400 0.061 0.000 2.672 201 K HA 0.928 5.250 4.320 0.003 0.000 0.295 201 K C -0.837 175.783 176.600 0.034 0.000 1.042 201 K CA 0.711 57.005 56.287 0.012 0.000 0.869 201 K CB 0.509 33.004 32.500 -0.008 0.000 1.541 201 K HN 1.560 nan 8.250 nan 0.000 0.396 202 E N -0.195 119.866 120.200 -0.232 0.000 2.408 202 E HA 0.794 5.145 4.350 0.003 0.000 0.275 202 E C -1.755 174.535 176.600 -0.516 0.000 0.935 202 E CA -0.727 55.592 56.400 -0.136 0.000 0.775 202 E CB 1.724 31.415 29.700 -0.015 0.000 1.277 202 E HN 1.063 nan 8.360 nan 0.000 0.455 203 Y N -0.696 119.682 120.300 0.130 0.000 2.332 203 Y HA 0.615 5.166 4.550 0.002 0.000 0.325 203 Y C 0.507 176.423 175.900 0.027 0.000 1.054 203 Y CA -0.934 57.192 58.100 0.043 0.000 1.119 203 Y CB 2.005 40.450 38.460 -0.024 0.000 1.168 203 Y HN 0.778 nan 8.280 nan 0.000 0.439 204 K N 1.086 121.556 120.400 0.117 0.000 2.227 204 K HA 0.525 4.847 4.320 0.003 0.000 0.280 204 K C 0.124 176.749 176.600 0.042 0.000 1.041 204 K CA -0.309 56.018 56.287 0.066 0.000 0.905 204 K CB 0.105 32.625 32.500 0.034 0.000 1.068 204 K HN 0.778 nan 8.250 nan 0.000 0.470 205 D N 0.187 120.600 120.400 0.021 0.000 3.090 205 D HA -0.113 4.529 4.640 0.003 0.000 0.215 205 D C -0.352 175.913 176.300 -0.060 0.000 1.140 205 D CA 1.308 55.298 54.000 -0.018 0.000 0.937 205 D CB -0.474 40.314 40.800 -0.019 0.000 1.108 205 D HN 0.679 nan 8.370 nan 0.000 0.420 206 K N 0.083 120.455 120.400 -0.046 0.000 2.208 206 K HA 0.590 4.912 4.320 0.003 0.000 0.247 206 K C 0.534 177.041 176.600 -0.155 0.000 0.953 206 K CA -0.744 55.462 56.287 -0.135 0.000 0.837 206 K CB 1.799 34.240 32.500 -0.099 0.000 1.131 206 K HN 0.037 nan 8.250 nan 0.000 0.431 207 I N 2.189 122.604 120.570 -0.260 0.000 2.325 207 I HA 0.162 4.334 4.170 0.003 0.000 0.291 207 I C -0.472 175.543 176.117 -0.169 0.000 1.019 207 I CA -0.817 60.386 61.300 -0.162 0.000 1.302 207 I CB 1.175 39.104 38.000 -0.118 0.000 1.401 207 I HN 0.035 nan 8.210 nan 0.000 0.485 208 V N 7.322 127.125 119.914 -0.185 0.000 2.531 208 V HA 0.414 4.536 4.120 0.003 0.000 0.301 208 V C -0.180 175.677 176.094 -0.394 0.000 1.034 208 V CA -0.733 61.314 62.300 -0.422 0.000 0.865 208 V CB 2.012 33.463 31.823 -0.620 0.000 0.995 208 V HN 0.347 nan 8.190 nan 0.000 0.424 209 V N 3.586 123.242 119.914 -0.431 0.000 2.459 209 V HA 0.480 4.602 4.120 0.003 0.000 0.295 209 V C -0.955 174.904 176.094 -0.392 0.000 1.029 209 V CA -0.602 61.535 62.300 -0.271 0.000 0.874 209 V CB 1.800 33.548 31.823 -0.125 0.000 0.985 209 V HN 0.911 nan 8.190 nan 0.000 0.438 210 W N 5.363 126.663 121.300 -0.000 0.000 2.390 210 W HA 0.725 5.387 4.660 0.004 0.000 0.312 210 W C -0.424 176.105 176.519 0.016 0.000 1.123 210 W CA -0.454 56.902 57.345 0.017 0.000 1.202 210 W CB 0.987 30.469 29.460 0.036 0.000 1.251 210 W HN 0.265 nan 8.180 nan 0.000 0.511 211 L N 3.379 124.741 121.223 0.232 0.000 2.362 211 L HA 0.463 4.805 4.340 0.003 0.000 0.275 211 L C -0.254 176.711 176.870 0.159 0.000 0.998 211 L CA -1.381 53.551 54.840 0.154 0.000 0.820 211 L CB 1.846 43.960 42.059 0.091 0.000 1.270 211 L HN 0.225 nan 8.230 nan 0.000 0.415 212 K N 5.090 125.563 120.400 0.122 0.000 2.281 212 K HA 0.429 4.751 4.320 0.003 0.000 0.272 212 K C -2.572 174.078 176.600 0.084 0.000 1.048 212 K CA -1.777 54.569 56.287 0.099 0.000 0.898 212 K CB 1.221 33.766 32.500 0.074 0.000 1.128 212 K HN 0.065 nan 8.250 nan 0.000 0.460 213 P HA 0.021 nan 4.420 nan 0.000 0.267 213 P C -0.725 176.616 177.300 0.068 0.000 1.205 213 P CA 0.055 63.202 63.100 0.078 0.000 0.765 213 P CB 0.470 32.217 31.700 0.079 0.000 0.828 214 L N 2.870 124.131 121.223 0.064 0.000 2.399 214 L HA 0.369 4.711 4.340 0.003 0.000 0.266 214 L C 1.207 178.116 176.870 0.066 0.000 1.114 214 L CA -0.699 54.179 54.840 0.064 0.000 0.804 214 L CB 0.477 42.569 42.059 0.053 0.000 1.146 214 L HN 0.274 nan 8.230 nan 0.000 0.451 215 K N 1.728 122.186 120.400 0.098 0.000 2.127 215 K HA 0.572 4.893 4.320 0.003 0.000 0.240 215 K C -0.510 176.133 176.600 0.072 0.000 1.024 215 K CA -0.632 55.696 56.287 0.069 0.000 0.918 215 K CB 1.477 34.015 32.500 0.063 0.000 1.108 215 K HN 0.478 nan 8.250 nan 0.000 0.485 216 I N -2.561 118.004 120.570 -0.008 0.000 2.603 216 I HA 0.342 4.514 4.170 0.003 0.000 0.300 216 I C -0.237 175.855 176.117 -0.043 0.000 1.017 216 I CA -0.656 60.632 61.300 -0.021 0.000 1.098 216 I CB 2.049 39.994 38.000 -0.091 0.000 1.279 216 I HN 0.235 nan 8.210 nan 0.000 0.437 217 S N 5.769 121.469 115.700 -0.000 0.000 2.422 217 S HA 0.577 5.048 4.470 0.003 0.000 0.298 217 S C -0.443 174.102 174.600 -0.090 0.000 1.118 217 S CA -0.618 57.564 58.200 -0.031 0.000 1.083 217 S CB -0.004 63.220 63.200 0.040 0.000 0.971 217 S HN 0.510 nan 8.310 nan 0.000 0.478 218 I N 4.683 125.176 120.570 -0.128 0.000 2.315 218 I HA 0.423 4.594 4.170 0.003 0.000 0.291 218 I C 0.958 177.010 176.117 -0.108 0.000 1.006 218 I CA -0.547 60.672 61.300 -0.135 0.000 1.265 218 I CB 1.358 39.248 38.000 -0.183 0.000 1.387 218 I HN 0.678 nan 8.210 nan 0.000 0.475 219 G N 7.349 116.091 108.800 -0.098 0.000 2.379 219 G HA2 0.676 4.638 3.960 0.003 0.000 0.327 219 G HA3 0.676 4.638 3.960 0.003 0.000 0.327 219 G C -0.714 174.150 174.900 -0.061 0.000 1.145 219 G CA -0.361 44.687 45.100 -0.087 0.000 0.905 219 G HN 0.346 nan 8.290 nan 0.000 0.466 220 I N 1.854 122.403 120.570 -0.034 0.000 2.418 220 I HA 0.380 4.551 4.170 0.003 0.000 0.287 220 I C 0.644 176.756 176.117 -0.007 0.000 1.008 220 I CA -0.665 60.627 61.300 -0.014 0.000 1.104 220 I CB 1.347 39.357 38.000 0.017 0.000 1.264 220 I HN 0.536 nan 8.210 nan 0.000 0.438 221 G N 3.748 112.541 108.800 -0.012 0.000 2.319 221 G HA2 0.470 4.431 3.960 0.003 0.000 0.308 221 G HA3 0.470 4.431 3.960 0.003 0.000 0.308 221 G C -0.451 174.451 174.900 0.003 0.000 1.117 221 G CA -0.212 44.884 45.100 -0.006 0.000 0.903 221 G HN 0.553 nan 8.290 nan 0.000 0.436 222 S N 0.772 116.477 115.700 0.009 0.000 2.549 222 S HA 0.788 5.260 4.470 0.003 0.000 0.280 222 S C 0.336 174.942 174.600 0.010 0.000 1.109 222 S CA -0.104 58.102 58.200 0.010 0.000 0.905 222 S CB 1.225 64.433 63.200 0.014 0.000 1.081 222 S HN 1.065 nan 8.310 nan 0.000 0.477 223 K N 1.316 121.721 120.400 0.008 0.000 2.230 223 K HA 0.561 4.883 4.320 0.003 0.000 0.253 223 K C 1.576 178.181 176.600 0.008 0.000 1.008 223 K CA 0.544 56.835 56.287 0.007 0.000 0.910 223 K CB -0.989 31.514 32.500 0.006 0.000 0.994 223 K HN 1.161 nan 8.250 nan 0.000 0.495 224 K N 1.408 121.812 120.400 0.007 0.000 2.063 224 K HA -0.104 4.217 4.320 0.003 0.000 0.208 224 K C 0.988 177.591 176.600 0.004 0.000 1.048 224 K CA 1.906 58.197 56.287 0.007 0.000 0.928 224 K CB -0.758 31.746 32.500 0.007 0.000 0.713 224 K HN 0.944 nan 8.250 nan 0.000 0.442 225 D N 1.372 121.774 120.400 0.002 0.000 2.600 225 D HA 0.155 4.796 4.640 0.003 0.000 0.226 225 D C -0.373 175.927 176.300 -0.001 0.000 1.119 225 D CA -0.321 53.678 54.000 -0.000 0.000 1.051 225 D CB -0.434 40.365 40.800 -0.000 0.000 1.106 225 D HN 0.097 nan 8.370 nan 0.000 0.491 226 V N 0.842 120.755 119.914 -0.002 0.000 2.681 226 V HA 0.051 4.173 4.120 0.003 0.000 0.306 226 V C 1.323 177.415 176.094 -0.003 0.000 1.077 226 V CA 0.482 62.781 62.300 -0.002 0.000 1.224 226 V CB -0.824 30.995 31.823 -0.007 0.000 0.879 226 V HN 0.623 nan 8.190 nan 0.000 0.494 227 K N 5.916 126.316 120.400 0.000 0.000 2.206 227 K HA 0.368 4.690 4.320 0.003 0.000 0.268 227 K C 0.837 177.439 176.600 0.004 0.000 1.111 227 K CA -0.507 55.780 56.287 0.001 0.000 0.955 227 K CB 0.410 32.912 32.500 0.004 0.000 1.406 227 K HN 0.619 nan 8.250 nan 0.000 0.427 228 M N 0.431 120.030 119.600 -0.000 0.000 2.106 228 M HA -0.187 4.295 4.480 0.003 0.000 0.259 228 M C 2.003 178.312 176.300 0.016 0.000 1.068 228 M CA 2.129 57.430 55.300 0.002 0.000 1.100 228 M CB -0.519 32.077 32.600 -0.007 0.000 1.351 228 M HN 0.909 nan 8.290 nan 0.000 0.404 229 E N 0.913 121.124 120.200 0.017 0.000 2.047 229 E HA -0.218 4.134 4.350 0.003 0.000 0.191 229 E C 1.755 178.380 176.600 0.043 0.000 0.987 229 E CA 1.964 58.382 56.400 0.030 0.000 0.799 229 E CB -0.257 29.455 29.700 0.021 0.000 0.752 229 E HN 0.654 nan 8.360 nan 0.000 0.449 230 E N -0.093 120.126 120.200 0.030 0.000 2.204 230 E HA -0.163 4.189 4.350 0.003 0.000 0.194 230 E C 2.030 178.652 176.600 0.036 0.000 0.989 230 E CA 1.145 57.564 56.400 0.032 0.000 0.824 230 E CB -0.334 29.377 29.700 0.020 0.000 0.756 230 E HN 0.394 nan 8.360 nan 0.000 0.477 231 I N 0.928 121.516 120.570 0.030 0.000 2.252 231 I HA -0.195 3.976 4.170 0.003 0.000 0.245 231 I C 2.873 179.015 176.117 0.042 0.000 1.102 231 I CA 1.042 62.358 61.300 0.026 0.000 1.385 231 I CB -0.250 37.760 38.000 0.017 0.000 1.064 231 I HN 0.062 nan 8.210 nan 0.000 0.414 232 R N 0.659 121.202 120.500 0.072 0.000 2.096 232 R HA -0.214 4.127 4.340 0.003 0.000 0.240 232 R C 1.788 178.196 176.300 0.181 0.000 1.139 232 R CA 2.081 58.254 56.100 0.122 0.000 0.952 232 R CB -0.164 30.227 30.300 0.151 0.000 0.854 232 R HN 0.350 nan 8.270 nan 0.000 0.436 233 D N -1.291 119.246 120.400 0.229 0.000 2.183 233 D HA -0.025 4.616 4.640 0.003 0.000 0.205 233 D C 1.760 178.173 176.300 0.188 0.000 0.962 233 D CA 1.225 55.420 54.000 0.325 0.000 0.849 233 D CB -0.523 40.392 40.800 0.192 0.000 0.978 233 D HN 0.412 nan 8.370 nan 0.000 0.488 234 G N 1.468 110.321 108.800 0.088 0.000 2.547 234 G HA2 -0.294 3.668 3.960 0.003 0.000 0.221 234 G HA3 -0.294 3.668 3.960 0.003 0.000 0.221 234 G C 1.752 176.645 174.900 -0.012 0.000 1.140 234 G CA 0.776 45.894 45.100 0.030 0.000 0.760 234 G HN 0.281 nan 8.290 nan 0.000 0.583 235 I N -0.816 119.717 120.570 -0.061 0.000 2.252 235 I HA -0.121 4.051 4.170 0.003 0.000 0.245 235 I C 2.492 178.508 176.117 -0.169 0.000 1.102 235 I CA 0.952 62.132 61.300 -0.201 0.000 1.385 235 I CB -0.300 37.471 38.000 -0.382 0.000 1.064 235 I HN 0.202 nan 8.210 nan 0.000 0.414 236 Y N 1.125 121.453 120.300 0.046 0.000 2.128 236 Y HA -0.245 4.307 4.550 0.003 0.000 0.284 236 Y C 2.510 178.411 175.900 0.002 0.000 1.154 236 Y CA 1.292 59.424 58.100 0.053 0.000 1.149 236 Y CB -0.373 38.137 38.460 0.082 0.000 0.976 236 Y HN 0.026 nan 8.280 nan 0.000 0.505 237 K N -0.463 120.033 120.400 0.160 0.000 2.211 237 K HA -0.112 4.210 4.320 0.003 0.000 0.203 237 K C 1.980 178.585 176.600 0.009 0.000 1.050 237 K CA 1.242 57.575 56.287 0.076 0.000 0.945 237 K CB -0.373 32.164 32.500 0.062 0.000 0.732 237 K HN 0.164 nan 8.250 nan 0.000 0.451 238 V N 1.897 121.790 119.914 -0.036 0.000 2.358 238 V HA -0.199 3.922 4.120 0.003 0.000 0.246 238 V C 2.174 178.184 176.094 -0.140 0.000 1.047 238 V CA 1.431 63.663 62.300 -0.114 0.000 1.035 238 V CB -0.318 31.415 31.823 -0.149 0.000 0.658 238 V HN 0.253 nan 8.190 nan 0.000 0.452 239 L N -0.393 120.773 121.223 -0.094 0.000 2.046 239 L HA -0.184 4.158 4.340 0.003 0.000 0.208 239 L C 2.564 179.411 176.870 -0.039 0.000 1.077 239 L CA 1.610 56.402 54.840 -0.080 0.000 0.747 239 L CB -0.667 41.376 42.059 -0.027 0.000 0.896 239 L HN 0.414 nan 8.230 nan 0.000 0.432 240 E N 0.060 120.266 120.200 0.010 0.000 2.023 240 E HA -0.308 4.043 4.350 0.003 0.000 0.196 240 E C 2.215 178.821 176.600 0.011 0.000 1.003 240 E CA 1.435 57.850 56.400 0.026 0.000 0.809 240 E CB -0.253 29.474 29.700 0.044 0.000 0.755 240 E HN 0.247 nan 8.360 nan 0.000 0.449 241 R N 1.066 121.557 120.500 -0.015 0.000 2.154 241 R HA -0.139 4.203 4.340 0.003 0.000 0.248 241 R C 1.956 178.212 176.300 -0.074 0.000 1.155 241 R CA 1.212 57.312 56.100 0.000 0.000 0.979 241 R CB -0.210 30.051 30.300 -0.065 0.000 0.869 241 R HN 0.181 nan 8.270 nan 0.000 0.452 242 L N 0.331 121.384 121.223 -0.284 0.000 2.607 242 L HA 0.155 4.497 4.340 0.003 0.000 0.228 242 L C -0.247 176.567 176.870 -0.093 0.000 1.123 242 L CA -0.180 54.344 54.840 -0.527 0.000 0.890 242 L CB -0.200 41.457 42.059 -0.671 0.000 1.103 242 L HN 0.263 nan 8.230 nan 0.000 0.468 243 N N 1.474 120.183 118.700 0.014 0.000 2.708 243 N HA -0.160 4.582 4.740 0.003 0.000 0.255 243 N C -0.815 174.714 175.510 0.032 0.000 1.046 243 N CA 0.855 53.941 53.050 0.061 0.000 0.715 243 N CB -1.514 37.044 38.487 0.119 0.000 0.895 243 N HN 0.327 nan 8.380 nan 0.000 0.545 244 L N -1.600 119.620 121.223 -0.005 0.000 2.393 244 L HA 0.772 5.113 4.340 0.003 0.000 0.260 244 L C 0.644 177.520 176.870 0.011 0.000 1.002 244 L CA -0.886 53.950 54.840 -0.007 0.000 0.818 244 L CB 1.665 43.690 42.059 -0.056 0.000 1.369 244 L HN 0.181 nan 8.230 nan 0.000 0.412 245 K N 0.378 120.793 120.400 0.024 0.000 2.288 245 K HA 0.553 4.875 4.320 0.003 0.000 0.234 245 K C 0.742 177.359 176.600 0.027 0.000 1.037 245 K CA -0.288 56.027 56.287 0.047 0.000 0.914 245 K CB 0.471 33.009 32.500 0.064 0.000 1.197 245 K HN 0.685 nan 8.250 nan 0.000 0.471 246 R N 0.347 120.888 120.500 0.068 0.000 2.096 246 R HA -0.197 4.144 4.340 0.003 0.000 0.240 246 R C 2.116 178.421 176.300 0.009 0.000 1.139 246 R CA 1.925 58.054 56.100 0.047 0.000 0.952 246 R CB -0.432 29.996 30.300 0.212 0.000 0.854 246 R HN 0.937 nan 8.270 nan 0.000 0.436 247 E N 1.172 121.393 120.200 0.035 0.000 2.324 247 E HA -0.253 4.099 4.350 0.003 0.000 0.205 247 E C 1.460 178.054 176.600 -0.010 0.000 1.031 247 E CA 1.469 57.881 56.400 0.019 0.000 0.836 247 E CB -0.112 29.607 29.700 0.031 0.000 0.742 247 E HN 0.150 nan 8.360 nan 0.000 0.491 248 R N 0.069 120.554 120.500 -0.025 0.000 2.246 248 R HA 0.235 4.577 4.340 0.003 0.000 0.199 248 R C 0.407 176.655 176.300 -0.087 0.000 0.984 248 R CA 0.220 56.297 56.100 -0.039 0.000 1.015 248 R CB -0.222 30.059 30.300 -0.032 0.000 0.930 248 R HN 0.333 nan 8.270 nan 0.000 0.475 249 I N 1.326 121.818 120.570 -0.130 0.000 2.471 249 I HA -0.025 4.147 4.170 0.003 0.000 0.294 249 I C 1.626 177.607 176.117 -0.227 0.000 1.123 249 I CA 0.055 61.235 61.300 -0.199 0.000 1.336 249 I CB 1.030 38.864 38.000 -0.278 0.000 1.430 249 I HN 0.127 nan 8.210 nan 0.000 0.533 250 G N 7.186 115.802 108.800 -0.308 0.000 2.484 250 G HA2 0.060 4.022 3.960 0.003 0.000 0.218 250 G HA3 0.060 4.022 3.960 0.003 0.000 0.218 250 G C 0.531 175.025 174.900 -0.676 0.000 1.130 250 G CA 0.452 45.167 45.100 -0.643 0.000 0.784 250 G HN 0.561 nan 8.290 nan 0.000 0.543 251 I N -0.952 119.374 120.570 -0.408 0.000 2.721 251 I HA 0.338 4.510 4.170 0.003 0.000 0.292 251 I C -1.826 174.191 176.117 -0.167 0.000 1.674 251 I CA -0.871 60.268 61.300 -0.268 0.000 0.993 251 I CB 1.869 39.716 38.000 -0.255 0.000 1.448 251 I HN -0.128 nan 8.210 nan 0.000 0.500 252 I N 5.701 126.215 120.570 -0.094 0.000 2.569 252 I HA 0.854 5.026 4.170 0.003 0.000 0.296 252 I C -0.393 175.667 176.117 -0.096 0.000 1.028 252 I CA -0.573 60.699 61.300 -0.046 0.000 1.082 252 I CB 1.976 40.001 38.000 0.042 0.000 1.264 252 I HN 0.608 nan 8.210 nan 0.000 0.429 253 A N 3.741 126.490 122.820 -0.119 0.000 2.520 253 A HA 0.861 5.183 4.320 0.003 0.000 0.298 253 A C -0.926 176.591 177.584 -0.112 0.000 1.051 253 A CA -0.440 51.419 52.037 -0.296 0.000 0.690 253 A CB 2.147 20.992 19.000 -0.258 0.000 1.281 253 A HN 0.599 nan 8.150 nan 0.000 0.402 254 S N 0.032 115.667 115.700 -0.110 0.000 2.615 254 S HA 0.521 4.993 4.470 0.003 0.000 0.269 254 S C 0.300 174.923 174.600 0.039 0.000 1.161 254 S CA 0.049 58.277 58.200 0.047 0.000 0.817 254 S CB 0.930 64.255 63.200 0.209 0.000 1.131 254 S HN 1.453 nan 8.310 nan 0.000 0.467 255 I N -0.029 120.567 120.570 0.044 0.000 3.684 255 I HA 0.432 4.604 4.170 0.003 0.000 0.304 255 I C 0.328 176.502 176.117 0.096 0.000 1.278 255 I CA -0.047 61.282 61.300 0.049 0.000 1.272 255 I CB -0.047 37.965 38.000 0.019 0.000 1.029 255 I HN 0.138 nan 8.210 nan 0.000 0.458 256 R N 2.070 122.652 120.500 0.136 0.000 2.295 256 R HA 0.191 4.533 4.340 0.003 0.000 0.324 256 R C 0.488 176.870 176.300 0.136 0.000 0.968 256 R CA -0.289 55.873 56.100 0.104 0.000 0.837 256 R CB 1.814 32.147 30.300 0.056 0.000 1.133 256 R HN 0.130 nan 8.270 nan 0.000 0.450 257 E N 3.130 123.379 120.200 0.082 0.000 2.204 257 E HA -0.178 4.174 4.350 0.003 0.000 0.194 257 E C 1.124 177.605 176.600 -0.199 0.000 0.989 257 E CA 1.460 57.876 56.400 0.027 0.000 0.824 257 E CB 0.321 30.044 29.700 0.038 0.000 0.756 257 E HN 0.566 nan 8.360 nan 0.000 0.477 258 E N 0.307 120.431 120.200 -0.127 0.000 2.268 258 E HA -0.109 4.243 4.350 0.003 0.000 0.195 258 E C 1.964 178.424 176.600 -0.234 0.000 0.995 258 E CA 0.907 57.213 56.400 -0.156 0.000 0.836 258 E CB -0.430 29.223 29.700 -0.079 0.000 0.763 258 E HN 0.241 nan 8.360 nan 0.000 0.491 259 V N 1.858 121.613 119.914 -0.265 0.000 2.867 259 V HA -0.206 3.916 4.120 0.003 0.000 0.260 259 V C 2.488 178.239 176.094 -0.571 0.000 1.099 259 V CA 1.743 63.887 62.300 -0.260 0.000 1.122 259 V CB -0.738 31.079 31.823 -0.010 0.000 0.708 259 V HN 0.263 nan 8.190 nan 0.000 0.490 260 K N 1.077 120.817 120.400 -1.101 0.000 2.209 260 K HA -0.207 4.115 4.320 0.003 0.000 0.204 260 K C 2.311 178.680 176.600 -0.385 0.000 1.048 260 K CA 1.691 57.321 56.287 -1.096 0.000 0.940 260 K CB -0.157 31.772 32.500 -0.951 0.000 0.729 260 K HN 0.498 nan 8.250 nan 0.000 0.451 261 K N 1.011 121.245 120.400 -0.277 0.000 2.148 261 K HA -0.057 4.265 4.320 0.003 0.000 0.204 261 K C 1.805 178.352 176.600 -0.089 0.000 1.050 261 K CA 1.578 57.779 56.287 -0.143 0.000 0.942 261 K CB -0.679 31.753 32.500 -0.114 0.000 0.724 261 K HN 0.280 nan 8.250 nan 0.000 0.446 262 I N 0.231 120.756 120.570 -0.076 0.000 2.500 262 I HA -0.083 4.089 4.170 0.003 0.000 0.252 262 I C 2.961 179.156 176.117 0.129 0.000 1.142 262 I CA 0.846 62.161 61.300 0.025 0.000 1.451 262 I CB -0.120 37.914 38.000 0.055 0.000 1.093 262 I HN 0.358 nan 8.210 nan 0.000 0.430 263 A N 0.860 123.721 122.820 0.068 0.000 1.930 263 A HA -0.203 4.119 4.320 0.003 0.000 0.217 263 A C 1.908 179.563 177.584 0.119 0.000 1.175 263 A CA 1.803 53.928 52.037 0.146 0.000 0.627 263 A CB -0.487 18.620 19.000 0.177 0.000 0.815 263 A HN 0.321 nan 8.150 nan 0.000 0.443 264 D N 0.130 120.551 120.400 0.035 0.000 2.104 264 D HA -0.161 4.481 4.640 0.003 0.000 0.194 264 D C 1.788 178.086 176.300 -0.002 0.000 0.994 264 D CA 1.560 55.569 54.000 0.015 0.000 0.830 264 D CB -0.586 40.202 40.800 -0.020 0.000 0.959 264 D HN 0.655 nan 8.370 nan 0.000 0.452 265 E N -0.392 119.779 120.200 -0.048 0.000 2.171 265 E HA -0.172 4.180 4.350 0.003 0.000 0.197 265 E C 1.597 178.052 176.600 -0.242 0.000 0.997 265 E CA 0.766 57.067 56.400 -0.165 0.000 0.810 265 E CB -0.212 29.333 29.700 -0.258 0.000 0.738 265 E HN 0.321 nan 8.360 nan 0.000 0.467 266 F N 0.135 120.059 119.950 -0.043 0.000 2.797 266 F HA 0.112 4.641 4.527 0.003 0.000 0.302 266 F C 0.654 176.433 175.800 -0.034 0.000 1.130 266 F CA 0.164 58.137 58.000 -0.046 0.000 1.387 266 F CB -0.190 38.762 39.000 -0.080 0.000 1.107 266 F HN -0.117 nan 8.300 nan 0.000 0.577 267 N N 0.615 119.377 118.700 0.102 0.000 2.714 267 N HA -0.178 4.563 4.740 0.003 0.000 0.253 267 N C -0.837 174.713 175.510 0.066 0.000 1.024 267 N CA 0.742 53.830 53.050 0.062 0.000 0.726 267 N CB -0.783 37.727 38.487 0.038 0.000 0.908 267 N HN 0.177 nan 8.380 nan 0.000 0.542 268 V N -4.038 115.924 119.914 0.079 0.000 3.001 268 V HA 0.946 5.068 4.120 0.003 0.000 0.314 268 V C 0.814 176.930 176.094 0.036 0.000 1.099 268 V CA -0.553 61.761 62.300 0.022 0.000 0.989 268 V CB 1.547 33.354 31.823 -0.027 0.000 1.040 268 V HN 0.437 nan 8.190 nan 0.000 0.434 269 R N 1.507 122.006 120.500 -0.002 0.000 2.638 269 R HA 0.402 4.744 4.340 0.003 0.000 0.268 269 R C -0.707 175.645 176.300 0.087 0.000 1.006 269 R CA 0.575 56.693 56.100 0.030 0.000 1.088 269 R CB -0.425 29.863 30.300 -0.021 0.000 0.950 269 R HN 1.211 nan 8.270 nan 0.000 0.419 270 F N 1.249 121.183 119.950 -0.027 0.000 2.458 270 F HA 0.673 5.202 4.527 0.003 0.000 0.330 270 F C 0.371 176.162 175.800 -0.016 0.000 1.082 270 F CA -1.631 56.354 58.000 -0.026 0.000 0.995 270 F CB 2.153 41.144 39.000 -0.015 0.000 1.170 270 F HN 0.669 nan 8.300 nan 0.000 0.478 271 R N 5.907 125.745 120.500 -1.104 0.000 2.473 271 R HA 0.522 4.864 4.340 0.003 0.000 0.303 271 R C -2.283 173.321 176.300 -1.160 0.000 1.002 271 R CA -0.724 54.906 56.100 -0.783 0.000 0.884 271 R CB 1.047 31.108 30.300 -0.398 0.000 1.173 271 R HN 0.745 nan 8.270 nan 0.000 0.464 272 L N 5.339 126.140 121.223 -0.704 0.000 2.313 272 L HA 0.431 4.772 4.340 0.003 0.000 0.282 272 L C -1.123 175.643 176.870 -0.173 0.000 1.092 272 L CA -0.065 54.610 54.840 -0.274 0.000 0.831 272 L CB 1.360 43.488 42.059 0.115 0.000 1.159 272 L HN 0.498 nan 8.230 nan 0.000 0.442 273 V N 6.538 126.369 119.914 -0.137 0.000 2.483 273 V HA 0.431 4.553 4.120 0.003 0.000 0.295 273 V C 0.179 176.248 176.094 -0.042 0.000 1.035 273 V CA -0.757 61.483 62.300 -0.100 0.000 0.896 273 V CB 1.551 33.298 31.823 -0.127 0.000 0.986 273 V HN 0.958 nan 8.190 nan 0.000 0.447 274 N N 2.890 121.575 118.700 -0.026 0.000 2.485 274 N HA 0.372 5.114 4.740 0.003 0.000 0.280 274 N C 0.745 176.253 175.510 -0.002 0.000 1.205 274 N CA 0.089 53.136 53.050 -0.005 0.000 0.959 274 N CB 1.862 40.351 38.487 0.004 0.000 1.206 274 N HN 0.537 nan 8.380 nan 0.000 0.545 275 E N 0.372 120.576 120.200 0.007 0.000 2.265 275 E HA -0.173 4.179 4.350 0.003 0.000 0.196 275 E C 1.478 178.089 176.600 0.019 0.000 0.996 275 E CA 1.378 57.785 56.400 0.012 0.000 0.832 275 E CB -0.668 29.041 29.700 0.014 0.000 0.756 275 E HN 0.775 nan 8.360 nan 0.000 0.491 276 E N 0.251 120.463 120.200 0.019 0.000 2.046 276 E HA -0.065 4.287 4.350 0.003 0.000 0.190 276 E C 2.091 178.714 176.600 0.038 0.000 0.982 276 E CA 1.224 57.639 56.400 0.026 0.000 0.800 276 E CB -0.099 29.615 29.700 0.022 0.000 0.756 276 E HN 0.735 nan 8.360 nan 0.000 0.449 277 E N 0.100 120.319 120.200 0.032 0.000 2.085 277 E HA -0.186 4.165 4.350 0.003 0.000 0.194 277 E C 1.945 178.585 176.600 0.067 0.000 0.994 277 E CA 0.873 57.301 56.400 0.046 0.000 0.801 277 E CB -0.094 29.613 29.700 0.011 0.000 0.743 277 E HN 0.221 nan 8.360 nan 0.000 0.453 278 I N 1.393 121.982 120.570 0.032 0.000 2.179 278 I HA -0.259 3.912 4.170 0.003 0.000 0.242 278 I C 1.706 177.879 176.117 0.093 0.000 1.088 278 I CA 1.507 62.830 61.300 0.039 0.000 1.357 278 I CB -1.069 36.936 38.000 0.008 0.000 1.051 278 I HN 0.173 nan 8.210 nan 0.000 0.409 279 N N 1.028 119.770 118.700 0.069 0.000 2.309 279 N HA -0.145 4.597 4.740 0.003 0.000 0.182 279 N C 1.296 176.853 175.510 0.079 0.000 1.018 279 N CA 0.739 53.829 53.050 0.067 0.000 0.876 279 N CB -0.095 38.417 38.487 0.043 0.000 0.972 279 N HN 0.339 nan 8.380 nan 0.000 0.434 280 N N 0.111 118.866 118.700 0.092 0.000 2.494 280 N HA -0.024 4.718 4.740 0.003 0.000 0.182 280 N C -0.346 175.221 175.510 0.095 0.000 1.076 280 N CA 0.315 53.412 53.050 0.078 0.000 0.908 280 N CB -0.052 38.479 38.487 0.074 0.000 0.967 280 N HN 0.150 nan 8.380 nan 0.000 0.449 281 F N 1.066 121.016 119.950 -0.001 0.000 2.396 281 F HA 0.413 4.942 4.527 0.003 0.000 0.343 281 F C -0.037 175.764 175.800 0.002 0.000 1.104 281 F CA -0.380 57.618 58.000 -0.002 0.000 1.161 281 F CB 0.519 39.515 39.000 -0.006 0.000 1.146 281 F HN -0.236 nan 8.300 nan 0.000 0.522 282 M N 5.717 124.895 119.600 -0.704 0.000 2.446 282 M HA 0.313 4.794 4.480 0.003 0.000 0.294 282 M C -1.406 174.569 176.300 -0.542 0.000 1.158 282 M CA -0.843 54.227 55.300 -0.383 0.000 0.899 282 M CB 2.427 34.901 32.600 -0.209 0.000 1.687 282 M HN 0.581 nan 8.290 nan 0.000 0.455 283 N N 2.964 121.558 118.700 -0.177 0.000 2.666 283 N HA 0.266 5.008 4.740 0.003 0.000 0.260 283 N C -2.653 172.869 175.510 0.020 0.000 1.077 283 N CA -0.888 52.113 53.050 -0.081 0.000 1.026 283 N CB 2.523 41.039 38.487 0.048 0.000 1.653 283 N HN 0.299 nan 8.380 nan 0.000 0.533 284 P HA 0.066 nan 4.420 nan 0.000 0.223 284 P C 0.982 178.323 177.300 0.069 0.000 1.151 284 P CA 0.699 63.823 63.100 0.040 0.000 0.787 284 P CB 0.215 31.931 31.700 0.026 0.000 0.788 285 c N -0.282 118.348 118.600 0.049 0.000 2.576 285 c HA 0.189 4.760 4.570 0.003 0.000 0.267 285 c C 1.420 175.522 174.090 0.020 0.000 1.364 285 c CA -0.511 55.827 56.329 0.015 0.000 1.723 285 c CB -1.988 40.502 42.510 -0.033 0.000 1.778 285 c HN 0.160 nan 8.230 nan 0.000 0.572 286 L N 1.664 122.936 121.223 0.081 0.000 2.490 286 L HA 0.068 4.410 4.340 0.003 0.000 0.274 286 L C 0.789 177.722 176.870 0.105 0.000 1.201 286 L CA 0.526 55.421 54.840 0.091 0.000 0.869 286 L CB 0.268 42.402 42.059 0.125 0.000 1.123 286 L HN 0.179 nan 8.230 nan 0.000 0.484 287 T N 4.358 118.959 114.554 0.077 0.000 2.908 287 T HA 0.106 4.458 4.350 0.003 0.000 0.301 287 T C -2.022 172.729 174.700 0.085 0.000 1.019 287 T CA -0.747 61.410 62.100 0.097 0.000 1.152 287 T CB 0.199 69.103 68.868 0.059 0.000 0.966 287 T HN 0.412 nan 8.240 nan 0.000 0.540 288 P HA 0.281 nan 4.420 nan 0.000 0.272 288 P C -2.055 175.256 177.300 0.018 0.000 1.223 288 P CA -1.278 61.853 63.100 0.051 0.000 0.784 288 P CB -0.566 31.129 31.700 -0.009 0.000 0.923 300 G N 0.019 108.825 108.800 0.010 0.000 2.160 300 G HA2 -0.152 3.810 3.960 0.003 0.000 0.251 300 G HA3 -0.152 3.810 3.960 0.003 0.000 0.251 300 G C 1.180 176.068 174.900 -0.019 0.000 1.008 300 G CA 1.009 46.113 45.100 0.007 0.000 0.724 300 G HN 1.586 nan 8.290 nan 0.000 0.514 301 V N 0.178 120.078 119.914 -0.024 0.000 2.343 301 V HA -0.067 4.054 4.120 0.003 0.000 0.247 301 V C 3.201 179.255 176.094 -0.067 0.000 1.051 301 V CA 3.014 65.287 62.300 -0.044 0.000 1.036 301 V CB -0.961 30.847 31.823 -0.026 0.000 0.654 301 V HN 0.898 nan 8.190 nan 0.000 0.451 302 A N -0.313 122.477 122.820 -0.050 0.000 1.845 302 A HA -0.263 4.059 4.320 0.003 0.000 0.215 302 A C 2.183 179.717 177.584 -0.083 0.000 1.195 302 A CA 2.058 54.060 52.037 -0.058 0.000 0.616 302 A CB -0.559 18.417 19.000 -0.041 0.000 0.832 302 A HN 0.605 nan 8.150 nan 0.000 0.443 303 E N -0.401 119.756 120.200 -0.072 0.000 2.031 303 E HA -0.171 4.181 4.350 0.003 0.000 0.193 303 E C 1.977 178.483 176.600 -0.157 0.000 0.994 303 E CA 1.394 57.745 56.400 -0.081 0.000 0.800 303 E CB -0.343 29.336 29.700 -0.035 0.000 0.752 303 E HN 0.691 nan 8.360 nan 0.000 0.447 304 I N 1.038 121.488 120.570 -0.200 0.000 2.163 304 I HA -0.293 3.879 4.170 0.003 0.000 0.243 304 I C 2.473 178.303 176.117 -0.478 0.000 1.085 304 I CA 0.905 61.930 61.300 -0.457 0.000 1.347 304 I CB -0.302 37.493 38.000 -0.341 0.000 1.044 304 I HN 0.003 nan 8.210 nan 0.000 0.408 305 S N 0.880 116.413 115.700 -0.277 0.000 2.359 305 S HA -0.228 4.244 4.470 0.003 0.000 0.224 305 S C 2.275 176.743 174.600 -0.219 0.000 1.035 305 S CA 1.515 59.576 58.200 -0.232 0.000 1.018 305 S CB -0.496 62.611 63.200 -0.156 0.000 0.876 305 S HN 0.571 nan 8.310 nan 0.000 0.448 306 A N 1.207 123.918 122.820 -0.181 0.000 1.902 306 A HA 0.011 4.332 4.320 0.003 0.000 0.217 306 A C 2.166 179.671 177.584 -0.132 0.000 1.181 306 A CA 1.144 53.102 52.037 -0.133 0.000 0.623 306 A CB -0.698 18.240 19.000 -0.103 0.000 0.818 306 A HN 0.432 nan 8.150 nan 0.000 0.443 307 L N -0.634 120.475 121.223 -0.191 0.000 2.005 307 L HA -0.165 4.177 4.340 0.003 0.000 0.207 307 L C 2.525 179.300 176.870 -0.157 0.000 1.072 307 L CA 1.333 56.086 54.840 -0.145 0.000 0.744 307 L CB -0.499 41.494 42.059 -0.110 0.000 0.895 307 L HN 0.367 nan 8.230 nan 0.000 0.433 308 I N -0.015 120.345 120.570 -0.350 0.000 2.118 308 I HA -0.346 3.826 4.170 0.003 0.000 0.241 308 I C 2.656 178.716 176.117 -0.094 0.000 1.070 308 I CA 1.488 62.667 61.300 -0.201 0.000 1.327 308 I CB -0.431 37.410 38.000 -0.264 0.000 1.034 308 I HN 0.236 nan 8.210 nan 0.000 0.405 309 A N 0.505 123.258 122.820 -0.111 0.000 2.121 309 A HA -0.046 4.276 4.320 0.003 0.000 0.218 309 A C 2.309 179.915 177.584 0.036 0.000 1.154 309 A CA 1.497 53.504 52.037 -0.050 0.000 0.679 309 A CB -1.093 17.853 19.000 -0.091 0.000 0.795 309 A HN 0.514 nan 8.150 nan 0.000 0.458 310 G N -1.057 107.746 108.800 0.004 0.000 2.421 310 G HA2 0.397 4.358 3.960 0.003 0.000 0.217 310 G HA3 0.397 4.358 3.960 0.003 0.000 0.217 310 G C 0.955 175.798 174.900 -0.095 0.000 1.143 310 G CA 0.731 45.842 45.100 0.018 0.000 0.784 310 G HN 1.690 nan 8.290 nan 0.000 0.541 311 G N -2.278 106.484 108.800 -0.062 0.000 2.462 311 G HA2 0.463 4.425 3.960 0.003 0.000 0.685 311 G HA3 0.463 4.425 3.960 0.003 0.000 0.685 311 G C -0.165 174.714 174.900 -0.036 0.000 1.295 311 G CA 0.077 45.125 45.100 -0.087 0.000 0.941 311 G HN 1.091 nan 8.290 nan 0.000 0.554 312 R N 0.253 120.729 120.500 -0.040 0.000 2.538 312 R HA 0.515 4.857 4.340 0.003 0.000 0.282 312 R C 1.367 177.650 176.300 -0.029 0.000 1.009 312 R CA 1.074 57.165 56.100 -0.016 0.000 1.063 312 R CB -0.768 29.518 30.300 -0.023 0.000 0.945 312 R HN 2.004 nan 8.270 nan 0.000 0.414 313 N N -0.558 118.138 118.700 -0.006 0.000 2.909 313 N HA -0.163 4.579 4.740 0.003 0.000 0.242 313 N C 0.078 175.585 175.510 -0.005 0.000 0.975 313 N CA 1.346 54.390 53.050 -0.009 0.000 0.921 313 N CB -1.619 36.853 38.487 -0.025 0.000 1.112 313 N HN 0.830 nan 8.380 nan 0.000 0.581 314 S N 0.904 116.606 115.700 0.002 0.000 2.561 314 S HA 0.371 4.843 4.470 0.003 0.000 0.294 314 S C 0.524 175.140 174.600 0.026 0.000 1.294 314 S CA 0.944 59.147 58.200 0.005 0.000 1.055 314 S CB 0.480 63.688 63.200 0.014 0.000 0.819 314 S HN 0.537 nan 8.310 nan 0.000 0.503 315 K N 3.326 123.736 120.400 0.017 0.000 2.259 315 K HA 0.651 4.973 4.320 0.003 0.000 0.249 315 K C -0.744 175.866 176.600 0.017 0.000 0.942 315 K CA -0.809 55.491 56.287 0.022 0.000 0.816 315 K CB 1.064 33.575 32.500 0.017 0.000 1.155 315 K HN 0.634 nan 8.250 nan 0.000 0.428 316 L N 2.246 123.478 121.223 0.014 0.000 2.455 316 L HA 0.324 4.665 4.340 0.003 0.000 0.272 316 L C 0.794 177.672 176.870 0.012 0.000 1.174 316 L CA 0.310 55.150 54.840 0.000 0.000 0.869 316 L CB 0.146 42.196 42.059 -0.015 0.000 1.130 316 L HN 0.856 nan 8.230 nan 0.000 0.474 317 I N 3.307 123.884 120.570 0.012 0.000 3.518 317 I HA 0.121 4.293 4.170 0.003 0.000 0.260 317 I C -0.417 175.740 176.117 0.068 0.000 1.148 317 I CA -0.165 61.169 61.300 0.056 0.000 1.440 317 I CB 0.285 38.285 38.000 -0.000 0.000 1.485 317 I HN 0.356 nan 8.210 nan 0.000 0.456 318 L N 2.321 123.525 121.223 -0.032 0.000 2.276 318 L HA 0.392 4.734 4.340 0.003 0.000 0.286 318 L C 0.385 177.241 176.870 -0.023 0.000 1.024 318 L CA -0.177 54.641 54.840 -0.036 0.000 0.826 318 L CB 0.705 42.670 42.059 -0.157 0.000 1.211 318 L HN 0.059 nan 8.230 nan 0.000 0.422 319 R N 3.664 124.168 120.500 0.006 0.000 2.679 319 R HA 0.050 4.391 4.340 0.003 0.000 0.268 319 R C 0.037 176.337 176.300 -0.001 0.000 1.044 319 R CA -0.166 55.928 56.100 -0.010 0.000 1.105 319 R CB 0.460 30.751 30.300 -0.015 0.000 0.989 319 R HN 0.685 nan 8.270 nan 0.000 0.447 320 K N 3.698 124.096 120.400 -0.004 0.000 2.543 320 K HA -0.080 4.242 4.320 0.003 0.000 0.279 320 K C -0.765 175.842 176.600 0.011 0.000 1.001 320 K CA 0.727 57.013 56.287 -0.002 0.000 1.088 320 K CB 0.263 32.764 32.500 0.002 0.000 0.863 320 K HN 0.454 nan 8.250 nan 0.000 0.488 321 I N 3.428 124.000 120.570 0.003 0.000 2.582 321 I HA 0.247 4.419 4.170 0.003 0.000 0.292 321 I C -0.080 176.040 176.117 0.005 0.000 1.066 321 I CA -0.958 60.349 61.300 0.011 0.000 1.053 321 I CB 1.993 39.998 38.000 0.009 0.000 1.241 321 I HN 0.808 nan 8.210 nan 0.000 0.421 322 A N 5.767 128.594 122.820 0.010 0.000 2.406 322 A HA 0.468 4.790 4.320 0.003 0.000 0.243 322 A C 0.525 178.112 177.584 0.005 0.000 1.082 322 A CA 0.340 52.381 52.037 0.007 0.000 0.786 322 A CB 0.358 19.363 19.000 0.008 0.000 1.029 322 A HN 0.779 nan 8.150 nan 0.000 0.495 323 I N -0.327 120.246 120.570 0.003 0.000 4.471 323 I HA 0.140 4.311 4.170 0.003 0.000 0.326 323 I C 0.784 176.903 176.117 0.004 0.000 1.300 323 I CA 1.134 62.437 61.300 0.005 0.000 1.237 323 I CB 0.473 38.477 38.000 0.006 0.000 1.195 323 I HN 0.832 nan 8.210 nan 0.000 0.427 324 S N -0.505 115.197 115.700 0.003 0.000 2.654 324 S HA 0.427 4.898 4.470 0.003 0.000 0.267 324 S C 0.412 175.014 174.600 0.003 0.000 1.151 324 S CA -0.077 58.124 58.200 0.003 0.000 0.873 324 S CB 0.957 64.159 63.200 0.003 0.000 1.181 324 S HN -0.069 nan 8.310 nan 0.000 0.489 325 R N -0.254 120.248 120.500 0.003 0.000 2.313 325 R HA 0.455 4.797 4.340 0.003 0.000 0.199 325 R C 1.719 178.021 176.300 0.004 0.000 0.958 325 R CA 1.453 57.555 56.100 0.004 0.000 1.047 325 R CB -2.289 28.013 30.300 0.004 0.000 0.955 325 R HN 1.247 nan 8.270 nan 0.000 0.481 326 N N -0.883 117.820 118.700 0.004 0.000 2.254 326 N HA 0.456 5.198 4.740 0.003 0.000 0.190 326 N C 0.707 176.220 175.510 0.004 0.000 1.107 326 N CA 0.735 53.788 53.050 0.004 0.000 0.869 326 N CB 0.586 39.075 38.487 0.004 0.000 0.983 326 N HN 0.911 nan 8.380 nan 0.000 0.487 327 S N -0.223 115.479 115.700 0.004 0.000 2.543 327 S HA 0.704 5.176 4.470 0.003 0.000 0.271 327 S C -0.207 174.394 174.600 0.000 0.000 1.148 327 S CA -0.007 58.195 58.200 0.003 0.000 0.914 327 S CB 0.955 64.157 63.200 0.004 0.000 1.096 327 S HN 0.848 nan 8.310 nan 0.000 0.471 328 T N -0.647 113.905 114.554 -0.004 0.000 2.843 328 T HA 0.856 5.208 4.350 0.003 0.000 0.302 328 T C -0.777 173.912 174.700 -0.018 0.000 1.232 328 T CA -0.619 61.476 62.100 -0.009 0.000 1.009 328 T CB 1.211 70.075 68.868 -0.007 0.000 1.254 328 T HN 1.319 nan 8.240 nan 0.000 0.504 329 I N 0.096 120.650 120.570 -0.026 0.000 2.913 329 I HA 0.792 4.963 4.170 0.003 0.000 0.302 329 I C -1.645 174.442 176.117 -0.050 0.000 1.246 329 I CA -0.900 60.374 61.300 -0.043 0.000 1.010 329 I CB 1.852 39.821 38.000 -0.053 0.000 1.259 329 I HN 1.279 nan 8.210 nan 0.000 0.434 330 A N 5.208 127.988 122.820 -0.067 0.000 2.609 330 A HA 0.858 5.180 4.320 0.003 0.000 0.291 330 A C -2.020 175.509 177.584 -0.091 0.000 1.096 330 A CA -0.542 51.454 52.037 -0.069 0.000 0.684 330 A CB 1.926 20.891 19.000 -0.059 0.000 1.282 330 A HN 0.471 nan 8.150 nan 0.000 0.412 331 V N -0.084 119.774 119.914 -0.094 0.000 2.841 331 V HA 0.854 4.976 4.120 0.003 0.000 0.310 331 V C 0.227 176.278 176.094 -0.072 0.000 1.090 331 V CA 0.015 62.252 62.300 -0.105 0.000 0.930 331 V CB 1.515 33.247 31.823 -0.153 0.000 1.014 331 V HN 1.773 nan 8.190 nan 0.000 0.425 332 A N 1.928 124.714 122.820 -0.057 0.000 2.485 332 A HA 0.927 5.249 4.320 0.003 0.000 0.292 332 A C 0.012 177.591 177.584 -0.008 0.000 1.147 332 A CA -0.347 51.674 52.037 -0.027 0.000 0.750 332 A CB 1.693 20.677 19.000 -0.026 0.000 1.331 332 A HN 1.030 nan 8.150 nan 0.000 0.419 333 T N -1.386 113.173 114.554 0.008 0.000 2.919 333 T HA 0.356 4.708 4.350 0.003 0.000 0.302 333 T C -0.435 174.293 174.700 0.046 0.000 1.031 333 T CA 0.168 62.283 62.100 0.024 0.000 1.127 333 T CB 0.186 69.062 68.868 0.013 0.000 0.952 333 T HN 0.651 nan 8.240 nan 0.000 0.540 334 Y N 1.872 122.142 120.300 -0.050 0.000 2.535 334 Y HA 0.380 4.931 4.550 0.003 0.000 0.349 334 Y C 0.647 176.513 175.900 -0.057 0.000 0.992 334 Y CA -1.117 56.949 58.100 -0.057 0.000 1.248 334 Y CB 0.734 39.159 38.460 -0.059 0.000 1.124 334 Y HN 0.741 nan 8.280 nan 0.000 0.520 335 E N 3.376 123.287 120.200 -0.482 0.000 2.419 335 E HA 0.245 4.597 4.350 0.003 0.000 0.190 335 E C 0.649 176.837 176.600 -0.686 0.000 1.040 335 E CA 0.046 56.182 56.400 -0.438 0.000 0.900 335 E CB 0.122 29.677 29.700 -0.242 0.000 1.054 335 E HN 0.847 nan 8.360 nan 0.000 0.462 336 G N -1.019 106.975 108.800 -1.344 0.000 2.583 336 G HA2 0.185 4.146 3.960 0.003 0.000 0.280 336 G HA3 0.185 4.146 3.960 0.003 0.000 0.280 336 G C -0.133 174.419 174.900 -0.580 0.000 1.376 336 G CA -0.526 43.975 45.100 -1.000 0.000 1.043 336 G HN 0.152 nan 8.290 nan 0.000 0.538 337 H N 0.000 119.067 119.070 -0.005 0.000 2.539 337 H HA 0.000 4.558 4.556 0.003 0.000 0.296 337 H CA 0.000 56.104 56.048 0.093 0.000 1.023 337 H CB 0.000 29.792 29.762 0.050 0.000 1.292 337 H HN 0.000 nan 8.280 nan 0.000 0.496