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 3co8_1_B DATA FIRST_RESID 7 DATA SEQUENCE RSTRIEFSKS SLAYNVQYTK QVSGAKTLWL AVKSNAYGHG LLQVSKIARE DATA SEQUENCE CGVDGLAVSV LDEGIAIRQA GIDDFILILG PIDVKYAPIA SKYHFLTTVS DATA SEQUENCE SLDWLKSADK ILGKEKLSVN LAVDTGXNRI GVRSKKDLKD EIEFLQEHSD DATA SEQUENCE HFSYDGIFTH FASSDNPDDH YFQRQKNRWY ELIDGLIXPR YVHVXNSGAA DATA SEQUENCE XYHSKELPGC NSIARVGTVV YGVEPSEGVL GPIDKLKPVF ELKSALTFVK DATA SEQUENCE KXXXXXXXXX XXXXXXXXXX WIGTLPIGYG DGWLAEYQDF QLLIDGQKCR DATA SEQUENCE QVGQIAXDQX XVALPHEYPI GTEVTLIGKS GKYENTLYDL HKHSGVPPWK DATA SEQUENCE ITVAFSDRLK RXVV 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.290 176.300 -0.016 0.000 0.893 7 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 7 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 8 S N -0.448 115.239 115.700 -0.022 0.000 2.478 8 S HA 0.018 4.497 4.470 0.014 0.000 0.222 8 S C 0.412 174.988 174.600 -0.040 0.000 1.008 8 S CA 0.365 58.548 58.200 -0.027 0.000 0.928 8 S CB 0.118 63.301 63.200 -0.029 0.000 0.781 8 S HN 0.557 nan 8.310 nan 0.000 0.518 9 T N 4.761 119.285 114.554 -0.050 0.000 2.829 9 T HA 0.343 4.702 4.350 0.014 0.000 0.293 9 T C 0.106 174.772 174.700 -0.058 0.000 0.970 9 T CA -0.087 61.970 62.100 -0.070 0.000 1.168 9 T CB -0.075 68.745 68.868 -0.079 0.000 0.911 9 T HN 0.685 nan 8.240 nan 0.000 0.535 10 R N 2.046 122.509 120.500 -0.061 0.000 2.734 10 R HA 0.640 4.989 4.340 0.014 0.000 0.271 10 R C -1.783 174.508 176.300 -0.016 0.000 1.021 10 R CA -1.077 55.004 56.100 -0.032 0.000 0.893 10 R CB 1.261 31.558 30.300 -0.004 0.000 1.244 10 R HN 0.429 nan 8.270 nan 0.000 0.464 11 I N 1.406 121.993 120.570 0.029 0.000 2.362 11 I HA 0.254 4.432 4.170 0.014 0.000 0.289 11 I C -0.372 175.857 176.117 0.186 0.000 0.994 11 I CA -0.598 60.777 61.300 0.125 0.000 1.158 11 I CB 1.990 40.039 38.000 0.083 0.000 1.315 11 I HN 0.533 nan 8.210 nan 0.000 0.451 12 E N 6.421 126.760 120.200 0.232 0.000 2.073 12 E HA 0.239 4.598 4.350 0.014 0.000 0.269 12 E C -1.076 175.704 176.600 0.300 0.000 0.917 12 E CA -0.553 55.972 56.400 0.209 0.000 0.757 12 E CB 1.553 31.323 29.700 0.116 0.000 1.111 12 E HN 0.332 nan 8.360 nan 0.000 0.410 13 F N 2.315 122.375 119.950 0.184 0.000 2.410 13 F HA 0.139 4.674 4.527 0.014 0.000 0.348 13 F C 0.413 176.300 175.800 0.144 0.000 1.106 13 F CA -0.265 57.861 58.000 0.211 0.000 1.163 13 F CB 1.263 40.373 39.000 0.184 0.000 1.129 13 F HN 0.202 nan 8.300 nan 0.000 0.516 14 S N 6.333 121.812 115.700 -0.370 0.000 2.410 14 S HA 0.182 4.660 4.470 0.014 0.000 0.304 14 S C 1.079 175.565 174.600 -0.192 0.000 1.095 14 S CA -0.665 57.413 58.200 -0.202 0.000 1.089 14 S CB 0.725 63.814 63.200 -0.185 0.000 0.968 14 S HN 0.938 nan 8.310 nan 0.000 0.480 15 K N 3.224 123.663 120.400 0.065 0.000 2.057 15 K HA -0.099 4.229 4.320 0.014 0.000 0.207 15 K C 2.099 178.746 176.600 0.078 0.000 1.049 15 K CA 1.884 58.260 56.287 0.148 0.000 0.931 15 K CB -0.360 32.231 32.500 0.151 0.000 0.714 15 K HN 0.773 nan 8.250 nan 0.000 0.440 16 S N -0.232 115.491 115.700 0.038 0.000 2.402 16 S HA -0.075 4.403 4.470 0.014 0.000 0.229 16 S C 2.006 176.632 174.600 0.043 0.000 1.021 16 S CA 1.476 59.700 58.200 0.041 0.000 0.974 16 S CB -0.098 63.114 63.200 0.019 0.000 0.800 16 S HN 0.180 nan 8.310 nan 0.000 0.484 17 S N 1.695 117.382 115.700 -0.021 0.000 2.387 17 S HA 0.145 4.623 4.470 0.014 0.000 0.226 17 S C 1.679 176.300 174.600 0.035 0.000 1.026 17 S CA 0.852 59.038 58.200 -0.022 0.000 0.972 17 S CB -0.502 62.630 63.200 -0.114 0.000 0.814 17 S HN 0.431 nan 8.310 nan 0.000 0.477 18 L N 2.089 123.310 121.223 -0.004 0.000 2.046 18 L HA 0.025 4.373 4.340 0.014 0.000 0.208 18 L C 2.350 179.273 176.870 0.088 0.000 1.077 18 L CA 1.816 56.696 54.840 0.067 0.000 0.747 18 L CB -0.923 41.264 42.059 0.213 0.000 0.896 18 L HN 0.245 nan 8.230 nan 0.000 0.432 19 A N -1.453 121.428 122.820 0.101 0.000 1.933 19 A HA -0.295 4.033 4.320 0.014 0.000 0.218 19 A C 2.295 179.940 177.584 0.101 0.000 1.175 19 A CA 1.904 53.995 52.037 0.090 0.000 0.628 19 A CB -1.188 17.866 19.000 0.090 0.000 0.814 19 A HN 0.636 nan 8.150 nan 0.000 0.444 20 Y N 1.366 121.675 120.300 0.014 0.000 2.163 20 Y HA -0.209 4.350 4.550 0.014 0.000 0.288 20 Y C 2.168 178.101 175.900 0.054 0.000 1.136 20 Y CA 2.156 60.269 58.100 0.022 0.000 1.147 20 Y CB -0.169 38.287 38.460 -0.006 0.000 0.987 20 Y HN 0.339 nan 8.280 nan 0.000 0.509 21 N N -0.283 118.526 118.700 0.182 0.000 2.244 21 N HA -0.151 4.597 4.740 0.014 0.000 0.183 21 N C 1.927 177.466 175.510 0.050 0.000 1.016 21 N CA 1.425 54.557 53.050 0.138 0.000 0.866 21 N CB -0.548 38.017 38.487 0.130 0.000 0.980 21 N HN 0.295 nan 8.380 nan 0.000 0.430 22 V N 1.079 120.996 119.914 0.004 0.000 2.307 22 V HA -0.198 3.930 4.120 0.014 0.000 0.245 22 V C 2.491 178.549 176.094 -0.060 0.000 1.045 22 V CA 1.502 63.781 62.300 -0.036 0.000 1.024 22 V CB -0.482 31.326 31.823 -0.024 0.000 0.651 22 V HN 0.228 nan 8.190 nan 0.000 0.449 23 Q N -0.666 119.091 119.800 -0.072 0.000 2.119 23 Q HA -0.213 4.135 4.340 0.014 0.000 0.201 23 Q C 1.996 177.920 176.000 -0.126 0.000 0.972 23 Q CA 1.861 57.601 55.803 -0.104 0.000 0.847 23 Q CB -0.599 28.069 28.738 -0.117 0.000 0.903 23 Q HN 0.729 nan 8.270 nan 0.000 0.433 24 Y N 0.058 120.191 120.300 -0.278 0.000 2.200 24 Y HA -0.125 4.434 4.550 0.014 0.000 0.290 24 Y C 1.979 177.789 175.900 -0.150 0.000 1.137 24 Y CA 2.077 60.025 58.100 -0.252 0.000 1.163 24 Y CB -0.444 37.843 38.460 -0.288 0.000 0.988 24 Y HN 0.118 nan 8.280 nan 0.000 0.518 25 T N 0.596 115.027 114.554 -0.204 0.000 2.746 25 T HA -0.159 4.200 4.350 0.014 0.000 0.267 25 T C 1.804 176.354 174.700 -0.250 0.000 1.039 25 T CA 1.778 63.728 62.100 -0.250 0.000 1.142 25 T CB -0.146 68.644 68.868 -0.131 0.000 0.866 25 T HN 0.292 nan 8.240 nan 0.000 0.444 26 K N 0.811 121.097 120.400 -0.190 0.000 2.148 26 K HA -0.077 4.251 4.320 0.014 0.000 0.204 26 K C 2.543 179.039 176.600 -0.173 0.000 1.050 26 K CA 0.853 57.044 56.287 -0.160 0.000 0.942 26 K CB -0.122 32.306 32.500 -0.120 0.000 0.724 26 K HN 0.407 nan 8.250 nan 0.000 0.446 27 Q N 0.927 120.601 119.800 -0.209 0.000 2.016 27 Q HA -0.142 4.206 4.340 0.014 0.000 0.200 27 Q C 2.010 177.871 176.000 -0.231 0.000 0.978 27 Q CA 1.459 57.144 55.803 -0.196 0.000 0.833 27 Q CB 0.155 28.781 28.738 -0.188 0.000 0.895 27 Q HN 0.080 nan 8.270 nan 0.000 0.427 28 V N 1.077 120.770 119.914 -0.368 0.000 2.379 28 V HA -0.208 3.920 4.120 0.014 0.000 0.245 28 V C 2.517 178.475 176.094 -0.226 0.000 1.044 28 V CA 1.883 63.981 62.300 -0.337 0.000 1.036 28 V CB -0.525 30.984 31.823 -0.523 0.000 0.664 28 V HN 0.560 nan 8.190 nan 0.000 0.453 29 S N 0.018 115.584 115.700 -0.223 0.000 2.414 29 S HA 0.127 4.605 4.470 0.014 0.000 0.227 29 S C 1.823 176.357 174.600 -0.111 0.000 1.022 29 S CA 1.144 59.250 58.200 -0.157 0.000 0.958 29 S CB 0.210 63.316 63.200 -0.156 0.000 0.797 29 S HN 1.233 nan 8.310 nan 0.000 0.493 30 G N 1.014 109.745 108.800 -0.116 0.000 2.176 30 G HA2 -0.097 3.872 3.960 0.014 0.000 0.253 30 G HA3 -0.097 3.872 3.960 0.014 0.000 0.253 30 G C 0.233 175.085 174.900 -0.080 0.000 0.979 30 G CA 0.049 45.099 45.100 -0.084 0.000 0.641 30 G HN 1.350 nan 8.290 nan 0.000 0.530 31 A N 0.348 123.108 122.820 -0.101 0.000 2.488 31 A HA 0.612 4.940 4.320 0.014 0.000 0.249 31 A C 1.318 178.836 177.584 -0.111 0.000 1.083 31 A CA 1.085 53.055 52.037 -0.112 0.000 0.768 31 A CB 0.302 19.216 19.000 -0.142 0.000 1.017 31 A HN 1.015 nan 8.150 nan 0.000 0.496 32 K N 0.995 121.331 120.400 -0.105 0.000 2.356 32 K HA 0.102 4.430 4.320 0.014 0.000 0.195 32 K C -0.129 176.405 176.600 -0.110 0.000 1.037 32 K CA 0.861 57.095 56.287 -0.090 0.000 1.014 32 K CB 0.196 32.657 32.500 -0.064 0.000 0.815 32 K HN 0.440 nan 8.250 nan 0.000 0.507 33 T N 1.639 116.089 114.554 -0.173 0.000 2.812 33 T HA 0.454 4.812 4.350 0.014 0.000 0.282 33 T C -1.485 173.021 174.700 -0.323 0.000 0.990 33 T CA -0.720 61.236 62.100 -0.240 0.000 0.960 33 T CB 1.789 70.454 68.868 -0.339 0.000 0.948 33 T HN 0.183 nan 8.240 nan 0.000 0.438 34 L N 3.564 124.661 121.223 -0.211 0.000 2.381 34 L HA 0.667 5.015 4.340 0.014 0.000 0.274 34 L C -1.668 175.226 176.870 0.041 0.000 0.988 34 L CA -0.615 54.130 54.840 -0.158 0.000 0.824 34 L CB 1.027 43.031 42.059 -0.093 0.000 1.263 34 L HN 0.597 nan 8.230 nan 0.000 0.410 35 W N 6.292 127.516 121.300 -0.127 0.000 2.417 35 W HA 0.404 5.073 4.660 0.015 0.000 0.315 35 W C -0.659 175.793 176.519 -0.111 0.000 1.045 35 W CA -1.312 55.965 57.345 -0.112 0.000 1.221 35 W CB 1.491 30.872 29.460 -0.133 0.000 1.309 35 W HN 0.216 nan 8.180 nan 0.000 0.453 36 L N 3.821 125.104 121.223 0.101 0.000 2.276 36 L HA 0.669 5.017 4.340 0.014 0.000 0.286 36 L C 0.366 177.226 176.870 -0.017 0.000 1.061 36 L CA -0.345 54.473 54.840 -0.035 0.000 0.807 36 L CB 0.780 42.777 42.059 -0.103 0.000 1.177 36 L HN 0.460 nan 8.230 nan 0.000 0.429 37 A N 5.016 127.819 122.820 -0.028 0.000 2.395 37 A HA 0.451 4.780 4.320 0.014 0.000 0.286 37 A C 0.629 178.284 177.584 0.117 0.000 1.193 37 A CA 0.112 52.189 52.037 0.067 0.000 0.852 37 A CB -0.166 18.939 19.000 0.175 0.000 1.118 37 A HN 1.173 nan 8.150 nan 0.000 0.524 38 V N 1.122 121.105 119.914 0.116 0.000 3.121 38 V HA 0.177 4.306 4.120 0.014 0.000 0.344 38 V C 0.627 176.805 176.094 0.140 0.000 1.390 38 V CA -0.257 62.128 62.300 0.142 0.000 1.177 38 V CB -1.298 30.555 31.823 0.049 0.000 1.163 38 V HN 0.834 nan 8.190 nan 0.000 0.484 39 K N -0.061 120.452 120.400 0.188 0.000 2.276 39 K HA 0.310 4.638 4.320 0.014 0.000 0.259 39 K C 0.386 177.052 176.600 0.109 0.000 1.001 39 K CA 0.582 56.929 56.287 0.099 0.000 0.927 39 K CB 0.485 33.023 32.500 0.065 0.000 0.969 39 K HN 0.238 nan 8.250 nan 0.000 0.490 40 S N 1.163 116.871 115.700 0.013 0.000 3.608 40 S HA -0.179 4.300 4.470 0.014 0.000 0.382 40 S C -0.171 174.429 174.600 -0.001 0.000 0.945 40 S CA 1.052 59.241 58.200 -0.019 0.000 1.256 40 S CB -1.760 61.395 63.200 -0.075 0.000 0.913 40 S HN 1.005 nan 8.310 nan 0.000 0.518 41 N N -0.360 118.339 118.700 -0.001 0.000 2.738 41 N HA -0.241 4.507 4.740 0.014 0.000 0.249 41 N C 0.398 175.912 175.510 0.006 0.000 1.047 41 N CA 1.837 54.881 53.050 -0.011 0.000 0.707 41 N CB -1.617 36.854 38.487 -0.027 0.000 0.937 41 N HN 1.994 nan 8.380 nan 0.000 0.545 42 A N 0.249 123.108 122.820 0.066 0.000 2.610 42 A HA -0.215 4.113 4.320 0.014 0.000 0.299 42 A C 0.665 178.300 177.584 0.086 0.000 1.487 42 A CA 1.354 53.456 52.037 0.109 0.000 0.743 42 A CB -2.298 16.722 19.000 0.034 0.000 1.070 42 A HN 1.294 nan 8.150 nan 0.000 0.439 43 Y N -3.098 117.133 120.300 -0.117 0.000 3.825 43 Y HA -0.152 4.406 4.550 0.014 0.000 0.221 43 Y C 2.042 177.736 175.900 -0.344 0.000 1.195 43 Y CA 1.951 59.948 58.100 -0.171 0.000 1.699 43 Y CB -1.780 36.566 38.460 -0.190 0.000 1.531 43 Y HN 2.411 nan 8.280 nan 0.000 0.640 44 G N -1.563 107.149 108.800 -0.146 0.000 2.176 44 G HA2 -0.369 3.599 3.960 0.014 0.000 0.253 44 G HA3 -0.369 3.599 3.960 0.014 0.000 0.253 44 G C 0.804 175.518 174.900 -0.309 0.000 0.979 44 G CA 0.354 45.313 45.100 -0.235 0.000 0.641 44 G HN 0.629 nan 8.290 nan 0.000 0.530 45 H N 0.698 119.653 119.070 -0.191 0.000 2.548 45 H HA 0.364 4.928 4.556 0.014 0.000 0.268 45 H C 1.665 176.881 175.328 -0.187 0.000 0.975 45 H CA 1.304 57.244 56.048 -0.180 0.000 1.195 45 H CB 0.517 30.159 29.762 -0.199 0.000 1.397 45 H HN 1.558 nan 8.280 nan 0.000 0.572 46 G N 1.279 110.040 108.800 -0.064 0.000 3.199 46 G HA2 -0.164 3.804 3.960 0.014 0.000 0.680 46 G HA3 -0.164 3.804 3.960 0.014 0.000 0.680 46 G C 0.369 175.217 174.900 -0.087 0.000 1.197 46 G CA 0.012 45.067 45.100 -0.075 0.000 1.143 46 G HN 0.218 nan 8.290 nan 0.000 0.492 47 L N 2.776 123.968 121.223 -0.053 0.000 1.990 47 L HA -0.033 4.315 4.340 0.014 0.000 0.213 47 L C 2.729 179.564 176.870 -0.058 0.000 1.072 47 L CA 2.809 57.622 54.840 -0.045 0.000 0.755 47 L CB -0.476 41.559 42.059 -0.040 0.000 0.889 47 L HN 0.688 nan 8.230 nan 0.000 0.432 48 L N -0.917 120.273 121.223 -0.054 0.000 2.072 48 L HA -0.183 4.165 4.340 0.014 0.000 0.205 48 L C 2.708 179.545 176.870 -0.055 0.000 1.079 48 L CA 1.504 56.316 54.840 -0.047 0.000 0.752 48 L CB -0.788 41.251 42.059 -0.033 0.000 0.906 48 L HN 0.537 nan 8.230 nan 0.000 0.436 49 Q N -0.321 119.434 119.800 -0.077 0.000 2.172 49 Q HA -0.102 4.247 4.340 0.014 0.000 0.200 49 Q C 1.999 177.908 176.000 -0.152 0.000 0.964 49 Q CA 1.396 57.145 55.803 -0.090 0.000 0.855 49 Q CB -0.366 28.325 28.738 -0.078 0.000 0.918 49 Q HN 0.281 nan 8.270 nan 0.000 0.444 50 V N 0.990 120.765 119.914 -0.232 0.000 2.407 50 V HA -0.164 3.964 4.120 0.014 0.000 0.245 50 V C 2.245 178.280 176.094 -0.098 0.000 1.041 50 V CA 1.714 63.849 62.300 -0.275 0.000 1.040 50 V CB -0.304 31.331 31.823 -0.313 0.000 0.671 50 V HN 0.389 nan 8.190 nan 0.000 0.455 51 S N -0.449 115.211 115.700 -0.067 0.000 2.399 51 S HA -0.225 4.253 4.470 0.014 0.000 0.231 51 S C 1.995 176.586 174.600 -0.015 0.000 1.022 51 S CA 1.609 59.789 58.200 -0.033 0.000 0.983 51 S CB -0.250 62.928 63.200 -0.035 0.000 0.803 51 S HN 0.576 nan 8.310 nan 0.000 0.480 52 K N 1.362 121.751 120.400 -0.018 0.000 2.097 52 K HA -0.011 4.317 4.320 0.014 0.000 0.205 52 K C 1.852 178.463 176.600 0.018 0.000 1.050 52 K CA 1.310 57.598 56.287 0.002 0.000 0.938 52 K CB -0.157 32.343 32.500 0.000 0.000 0.718 52 K HN 0.575 nan 8.250 nan 0.000 0.442 53 I N -3.230 117.353 120.570 0.022 0.000 3.883 53 I HA 0.231 4.410 4.170 0.014 0.000 0.326 53 I C 1.837 177.990 176.117 0.059 0.000 1.283 53 I CA 0.225 61.557 61.300 0.053 0.000 1.161 53 I CB 0.152 38.206 38.000 0.090 0.000 1.012 53 I HN -0.072 nan 8.210 nan 0.000 0.421 54 A N 2.599 125.442 122.820 0.039 0.000 1.873 54 A HA -0.278 4.050 4.320 0.014 0.000 0.218 54 A C 2.600 180.209 177.584 0.042 0.000 1.193 54 A CA 2.349 54.410 52.037 0.039 0.000 0.629 54 A CB -0.773 18.238 19.000 0.020 0.000 0.826 54 A HN 0.572 nan 8.150 nan 0.000 0.447 55 R N -0.397 120.127 120.500 0.040 0.000 2.081 55 R HA -0.180 4.168 4.340 0.014 0.000 0.235 55 R C 2.211 178.535 176.300 0.040 0.000 1.131 55 R CA 1.823 57.947 56.100 0.041 0.000 0.960 55 R CB -0.331 29.993 30.300 0.041 0.000 0.856 55 R HN 0.716 nan 8.270 nan 0.000 0.436 56 E N -0.400 119.826 120.200 0.044 0.000 2.153 56 E HA -0.185 4.173 4.350 0.014 0.000 0.194 56 E C 0.977 177.607 176.600 0.050 0.000 0.988 56 E CA 1.217 57.644 56.400 0.045 0.000 0.811 56 E CB 0.039 29.769 29.700 0.050 0.000 0.746 56 E HN 0.470 nan 8.360 nan 0.000 0.466 57 C N 0.035 119.369 119.300 0.057 0.000 2.626 57 C HA 0.302 4.771 4.460 0.014 0.000 0.266 57 C C 1.460 176.473 174.990 0.039 0.000 1.317 57 C CA 0.458 59.513 59.018 0.060 0.000 1.716 57 C CB -0.811 26.980 27.740 0.086 0.000 1.819 57 C HN 0.723 nan 8.230 nan 0.000 0.578 58 G N 0.287 109.105 108.800 0.031 0.000 2.157 58 G HA2 -0.203 3.765 3.960 0.014 0.000 0.239 58 G HA3 -0.203 3.765 3.960 0.014 0.000 0.239 58 G C 0.040 174.948 174.900 0.014 0.000 0.982 58 G CA 0.184 45.294 45.100 0.017 0.000 0.650 58 G HN 0.363 nan 8.290 nan 0.000 0.527 59 V N 1.560 121.489 119.914 0.025 0.000 2.488 59 V HA 0.273 4.401 4.120 0.014 0.000 0.277 59 V C 1.062 177.193 176.094 0.063 0.000 1.046 59 V CA 0.273 62.595 62.300 0.036 0.000 0.986 59 V CB 1.481 33.322 31.823 0.031 0.000 0.989 59 V HN 0.291 nan 8.190 nan 0.000 0.475 60 D N 3.267 123.726 120.400 0.098 0.000 2.333 60 D HA 0.198 4.846 4.640 0.014 0.000 0.208 60 D C 0.759 177.160 176.300 0.167 0.000 0.984 60 D CA 0.950 55.022 54.000 0.120 0.000 0.873 60 D CB 1.080 41.938 40.800 0.097 0.000 0.935 60 D HN 0.726 nan 8.370 nan 0.000 0.521 61 G N -0.014 108.917 108.800 0.218 0.000 2.601 61 G HA2 0.514 4.483 3.960 0.014 0.000 0.291 61 G HA3 0.514 4.483 3.960 0.014 0.000 0.291 61 G C -1.798 173.121 174.900 0.032 0.000 1.456 61 G CA -0.763 44.402 45.100 0.108 0.000 0.804 61 G HN -0.003 nan 8.290 nan 0.000 0.499 62 L N 0.413 121.591 121.223 -0.076 0.000 2.346 62 L HA 0.782 5.130 4.340 0.014 0.000 0.276 62 L C 0.314 177.060 176.870 -0.207 0.000 1.006 62 L CA -1.040 53.738 54.840 -0.103 0.000 0.817 62 L CB 2.241 44.243 42.059 -0.095 0.000 1.272 62 L HN 0.740 nan 8.230 nan 0.000 0.421 63 A N 3.187 125.928 122.820 -0.132 0.000 2.291 63 A HA 0.731 5.060 4.320 0.014 0.000 0.311 63 A C -0.436 177.070 177.584 -0.130 0.000 1.224 63 A CA -0.561 51.379 52.037 -0.162 0.000 0.821 63 A CB 1.165 20.123 19.000 -0.069 0.000 1.172 63 A HN 0.517 nan 8.150 nan 0.000 0.494 64 V N 1.083 120.873 119.914 -0.206 0.000 2.975 64 V HA 0.770 4.898 4.120 0.014 0.000 0.318 64 V C 0.940 176.936 176.094 -0.163 0.000 1.077 64 V CA 0.223 62.415 62.300 -0.179 0.000 1.000 64 V CB 1.442 33.103 31.823 -0.270 0.000 1.066 64 V HN 1.133 nan 8.190 nan 0.000 0.452 65 S N 1.466 117.094 115.700 -0.119 0.000 2.427 65 S HA 0.199 4.678 4.470 0.014 0.000 0.224 65 S C 0.696 175.234 174.600 -0.105 0.000 1.047 65 S CA 0.730 58.872 58.200 -0.098 0.000 0.953 65 S CB -0.069 63.093 63.200 -0.064 0.000 0.824 65 S HN 1.792 nan 8.310 nan 0.000 0.502 66 V N -1.105 118.737 119.914 -0.120 0.000 2.960 66 V HA 0.635 4.763 4.120 0.014 0.000 0.315 66 V C 1.139 177.128 176.094 -0.174 0.000 1.087 66 V CA -0.976 61.259 62.300 -0.108 0.000 0.982 66 V CB 1.372 33.154 31.823 -0.069 0.000 1.039 66 V HN 0.208 nan 8.190 nan 0.000 0.437 67 L N 1.035 122.178 121.223 -0.133 0.000 2.013 67 L HA -0.112 4.236 4.340 0.014 0.000 0.212 67 L C 2.116 178.877 176.870 -0.182 0.000 1.073 67 L CA 2.387 57.138 54.840 -0.149 0.000 0.753 67 L CB -0.759 41.271 42.059 -0.049 0.000 0.890 67 L HN 0.900 nan 8.230 nan 0.000 0.432 68 D N -0.629 119.680 120.400 -0.151 0.000 2.218 68 D HA -0.191 4.457 4.640 0.014 0.000 0.204 68 D C 1.988 178.197 176.300 -0.152 0.000 0.976 68 D CA 1.358 55.274 54.000 -0.141 0.000 0.853 68 D CB 0.092 40.826 40.800 -0.110 0.000 0.939 68 D HN 0.598 nan 8.370 nan 0.000 0.481 69 E N 0.185 120.282 120.200 -0.172 0.000 2.107 69 E HA -0.058 4.300 4.350 0.014 0.000 0.191 69 E C 2.190 178.656 176.600 -0.224 0.000 0.982 69 E CA 0.743 57.044 56.400 -0.166 0.000 0.809 69 E CB -0.087 29.523 29.700 -0.150 0.000 0.756 69 E HN 0.219 nan 8.360 nan 0.000 0.459 70 G N 1.224 109.802 108.800 -0.370 0.000 2.402 70 G HA2 -0.210 3.758 3.960 0.014 0.000 0.216 70 G HA3 -0.210 3.758 3.960 0.014 0.000 0.216 70 G C 1.591 176.392 174.900 -0.164 0.000 1.162 70 G CA 0.382 45.163 45.100 -0.531 0.000 0.777 70 G HN 0.106 nan 8.290 nan 0.000 0.539 71 I N 1.410 121.883 120.570 -0.163 0.000 2.226 71 I HA -0.181 3.997 4.170 0.014 0.000 0.245 71 I C 3.274 179.261 176.117 -0.217 0.000 1.100 71 I CA 0.935 62.041 61.300 -0.322 0.000 1.374 71 I CB -0.204 37.601 38.000 -0.324 0.000 1.057 71 I HN 0.245 nan 8.210 nan 0.000 0.413 72 A N 1.064 123.799 122.820 -0.143 0.000 1.933 72 A HA -0.163 4.165 4.320 0.014 0.000 0.218 72 A C 2.293 179.836 177.584 -0.069 0.000 1.175 72 A CA 1.438 53.420 52.037 -0.092 0.000 0.628 72 A CB -0.735 18.217 19.000 -0.081 0.000 0.814 72 A HN 0.380 nan 8.150 nan 0.000 0.444 73 I N -1.099 119.427 120.570 -0.074 0.000 2.252 73 I HA -0.224 3.955 4.170 0.014 0.000 0.245 73 I C 2.711 178.822 176.117 -0.009 0.000 1.102 73 I CA 0.975 62.250 61.300 -0.042 0.000 1.385 73 I CB -0.300 37.667 38.000 -0.055 0.000 1.064 73 I HN 0.222 nan 8.210 nan 0.000 0.414 74 R N 0.704 121.199 120.500 -0.008 0.000 2.092 74 R HA -0.131 4.217 4.340 0.014 0.000 0.231 74 R C 2.097 178.423 176.300 0.043 0.000 1.119 74 R CA 1.186 57.307 56.100 0.035 0.000 0.970 74 R CB -0.546 29.757 30.300 0.006 0.000 0.864 74 R HN 0.545 nan 8.270 nan 0.000 0.440 75 Q N -0.316 119.485 119.800 0.001 0.000 2.369 75 Q HA 0.038 4.386 4.340 0.014 0.000 0.206 75 Q C 1.499 177.512 176.000 0.021 0.000 0.963 75 Q CA 1.046 56.865 55.803 0.027 0.000 0.894 75 Q CB 0.154 28.896 28.738 0.006 0.000 0.965 75 Q HN 0.258 nan 8.270 nan 0.000 0.475 76 A N -0.178 122.647 122.820 0.010 0.000 2.251 76 A HA 0.316 4.644 4.320 0.014 0.000 0.209 76 A C 1.462 179.057 177.584 0.020 0.000 1.187 76 A CA 0.727 52.770 52.037 0.009 0.000 0.823 76 A CB -0.175 18.824 19.000 -0.002 0.000 0.846 76 A HN 0.428 nan 8.150 nan 0.000 0.486 77 G N -0.798 108.021 108.800 0.032 0.000 2.176 77 G HA2 -0.232 3.736 3.960 0.014 0.000 0.253 77 G HA3 -0.232 3.736 3.960 0.014 0.000 0.253 77 G C 0.138 175.062 174.900 0.040 0.000 0.979 77 G CA 0.189 45.312 45.100 0.039 0.000 0.641 77 G HN 0.483 nan 8.290 nan 0.000 0.530 78 I N 1.220 121.812 120.570 0.036 0.000 2.517 78 I HA 0.254 4.432 4.170 0.014 0.000 0.285 78 I C 1.103 177.252 176.117 0.054 0.000 1.106 78 I CA 0.153 61.475 61.300 0.037 0.000 1.402 78 I CB 1.087 39.100 38.000 0.022 0.000 1.399 78 I HN 0.068 nan 8.210 nan 0.000 0.535 79 D N 3.574 124.006 120.400 0.054 0.000 2.349 79 D HA 0.027 4.675 4.640 0.014 0.000 0.214 79 D C 0.082 176.422 176.300 0.067 0.000 1.063 79 D CA -0.038 54.000 54.000 0.062 0.000 0.847 79 D CB 0.154 40.983 40.800 0.048 0.000 0.933 79 D HN 0.432 nan 8.370 nan 0.000 0.513 80 D N -0.202 120.234 120.400 0.061 0.000 2.390 80 D HA -0.017 4.632 4.640 0.014 0.000 0.236 80 D C -0.049 176.300 176.300 0.083 0.000 1.189 80 D CA -0.035 54.010 54.000 0.075 0.000 0.887 80 D CB 0.240 41.072 40.800 0.053 0.000 1.198 80 D HN 0.069 nan 8.370 nan 0.000 0.444 81 F N 1.102 121.015 119.950 -0.060 0.000 2.578 81 F HA 0.226 4.761 4.527 0.014 0.000 0.376 81 F C -0.212 175.466 175.800 -0.204 0.000 1.085 81 F CA 0.138 58.062 58.000 -0.127 0.000 1.260 81 F CB 0.074 38.950 39.000 -0.208 0.000 1.095 81 F HN 0.129 nan 8.300 nan 0.000 0.573 82 I N 7.721 127.824 120.570 -0.777 0.000 2.498 82 I HA 0.302 4.480 4.170 0.014 0.000 0.290 82 I C -1.316 174.267 176.117 -0.890 0.000 1.032 82 I CA -1.113 59.806 61.300 -0.635 0.000 1.073 82 I CB 1.906 39.742 38.000 -0.273 0.000 1.251 82 I HN 0.531 nan 8.210 nan 0.000 0.426 83 L N 7.880 128.639 121.223 -0.774 0.000 2.322 83 L HA 0.635 4.984 4.340 0.014 0.000 0.281 83 L C -1.040 175.567 176.870 -0.438 0.000 1.014 83 L CA -0.064 54.404 54.840 -0.619 0.000 0.815 83 L CB 1.419 43.099 42.059 -0.631 0.000 1.247 83 L HN 0.417 nan 8.230 nan 0.000 0.421 84 I N 6.344 126.709 120.570 -0.343 0.000 2.304 84 I HA 0.160 4.339 4.170 0.014 0.000 0.291 84 I C 0.839 176.835 176.117 -0.201 0.000 1.018 84 I CA -0.339 60.792 61.300 -0.281 0.000 1.260 84 I CB 1.416 39.280 38.000 -0.226 0.000 1.390 84 I HN 0.790 nan 8.210 nan 0.000 0.475 85 L N 5.438 126.546 121.223 -0.190 0.000 2.109 85 L HA 0.069 4.417 4.340 0.014 0.000 0.207 85 L C 1.519 178.362 176.870 -0.046 0.000 1.086 85 L CA 0.594 55.330 54.840 -0.174 0.000 0.760 85 L CB -0.450 41.513 42.059 -0.161 0.000 0.910 85 L HN 0.698 nan 8.230 nan 0.000 0.437 86 G N -0.671 108.103 108.800 -0.043 0.000 2.531 86 G HA2 0.462 4.431 3.960 0.014 0.000 0.313 86 G HA3 0.462 4.431 3.960 0.014 0.000 0.313 86 G C -2.555 172.342 174.900 -0.005 0.000 1.238 86 G CA -0.936 44.163 45.100 -0.002 0.000 0.994 86 G HN -0.137 nan 8.290 nan 0.000 0.493 87 P HA 0.411 nan 4.420 nan 0.000 0.276 87 P C -0.586 176.762 177.300 0.080 0.000 1.244 87 P CA -0.189 62.909 63.100 -0.005 0.000 0.801 87 P CB 1.519 33.221 31.700 0.003 0.000 1.006 88 I N -2.833 117.842 120.570 0.175 0.000 2.828 88 I HA 0.514 4.692 4.170 0.014 0.000 0.302 88 I C -0.356 176.050 176.117 0.483 0.000 1.101 88 I CA -1.200 60.290 61.300 0.318 0.000 1.031 88 I CB 2.099 40.312 38.000 0.354 0.000 1.231 88 I HN 0.075 nan 8.210 nan 0.000 0.427 89 D N 2.961 123.600 120.400 0.398 0.000 2.424 89 D HA 0.001 4.649 4.640 0.014 0.000 0.244 89 D C 1.008 177.374 176.300 0.109 0.000 1.134 89 D CA 0.261 54.379 54.000 0.197 0.000 0.881 89 D CB 2.122 42.895 40.800 -0.046 0.000 1.191 89 D HN 0.574 nan 8.370 nan 0.000 0.445 90 V N 5.210 125.041 119.914 -0.138 0.000 2.568 90 V HA -0.265 3.863 4.120 0.014 0.000 0.253 90 V C 2.273 178.115 176.094 -0.421 0.000 1.072 90 V CA 2.415 64.335 62.300 -0.634 0.000 1.084 90 V CB -0.435 30.759 31.823 -1.048 0.000 0.676 90 V HN 0.674 nan 8.190 nan 0.000 0.469 91 K N -1.530 118.639 120.400 -0.385 0.000 2.442 91 K HA -0.155 4.173 4.320 0.014 0.000 0.198 91 K C 1.324 177.771 176.600 -0.255 0.000 1.042 91 K CA 1.580 57.642 56.287 -0.375 0.000 0.958 91 K CB -0.369 31.854 32.500 -0.462 0.000 0.766 91 K HN 0.540 nan 8.250 nan 0.000 0.474 92 Y N 0.589 120.897 120.300 0.012 0.000 2.485 92 Y HA 0.377 4.935 4.550 0.014 0.000 0.260 92 Y C 2.188 178.158 175.900 0.116 0.000 1.173 92 Y CA -0.766 57.380 58.100 0.077 0.000 1.252 92 Y CB -0.016 38.519 38.460 0.126 0.000 1.123 92 Y HN 0.147 nan 8.280 nan 0.000 0.524 93 A N 0.972 123.897 122.820 0.175 0.000 1.940 93 A HA -0.132 4.197 4.320 0.014 0.000 0.219 93 A C -0.163 177.504 177.584 0.138 0.000 1.176 93 A CA 1.534 53.688 52.037 0.195 0.000 0.631 93 A CB -1.449 17.556 19.000 0.008 0.000 0.814 93 A HN 0.257 nan 8.150 nan 0.000 0.446 94 P HA -0.075 nan 4.420 nan 0.000 0.219 94 P C 1.322 178.628 177.300 0.010 0.000 1.150 94 P CA 0.755 63.864 63.100 0.015 0.000 0.814 94 P CB -0.072 31.623 31.700 -0.008 0.000 0.787 95 I N -0.681 119.942 120.570 0.089 0.000 2.252 95 I HA -0.226 3.953 4.170 0.014 0.000 0.245 95 I C 2.267 178.449 176.117 0.108 0.000 1.102 95 I CA 1.426 62.785 61.300 0.099 0.000 1.385 95 I CB -0.820 37.300 38.000 0.199 0.000 1.064 95 I HN -0.084 nan 8.210 nan 0.000 0.414 96 A N -0.146 122.790 122.820 0.194 0.000 1.933 96 A HA -0.220 4.108 4.320 0.014 0.000 0.218 96 A C 2.497 180.076 177.584 -0.008 0.000 1.175 96 A CA 2.135 54.309 52.037 0.229 0.000 0.628 96 A CB -0.666 18.568 19.000 0.391 0.000 0.814 96 A HN 0.412 nan 8.150 nan 0.000 0.444 97 S N -0.460 115.235 115.700 -0.009 0.000 2.368 97 S HA -0.151 4.327 4.470 0.014 0.000 0.224 97 S C 2.002 176.411 174.600 -0.317 0.000 1.029 97 S CA 1.653 59.805 58.200 -0.080 0.000 0.988 97 S CB -0.295 62.892 63.200 -0.022 0.000 0.838 97 S HN 0.589 nan 8.310 nan 0.000 0.462 98 K N -0.578 119.598 120.400 -0.373 0.000 2.097 98 K HA -0.074 4.254 4.320 0.014 0.000 0.206 98 K C 1.238 177.303 176.600 -0.891 0.000 1.049 98 K CA 1.510 57.446 56.287 -0.584 0.000 0.933 98 K CB -0.247 31.929 32.500 -0.540 0.000 0.717 98 K HN 0.481 nan 8.250 nan 0.000 0.442 99 Y N 0.163 120.002 120.300 -0.768 0.000 2.461 99 Y HA 0.053 4.611 4.550 0.014 0.000 0.277 99 Y C -0.412 174.962 175.900 -0.877 0.000 1.182 99 Y CA -0.050 57.494 58.100 -0.926 0.000 1.276 99 Y CB -0.486 37.172 38.460 -1.337 0.000 1.087 99 Y HN 0.189 nan 8.280 nan 0.000 0.519 100 H N -2.386 116.486 119.070 -0.330 0.000 2.756 100 H HA -0.190 4.374 4.556 0.014 0.000 0.315 100 H C -1.077 174.208 175.328 -0.070 0.000 1.210 100 H CA 0.047 56.008 56.048 -0.144 0.000 1.150 100 H CB -2.495 27.230 29.762 -0.062 0.000 1.463 100 H HN 0.038 nan 8.280 nan 0.000 0.427 101 F N 0.349 120.307 119.950 0.014 0.000 2.394 101 F HA 0.281 4.817 4.527 0.014 0.000 0.340 101 F C 0.681 176.413 175.800 -0.112 0.000 1.105 101 F CA -1.526 56.405 58.000 -0.115 0.000 1.124 101 F CB 0.754 39.709 39.000 -0.076 0.000 1.145 101 F HN 0.133 nan 8.300 nan 0.000 0.505 102 L N 3.614 124.789 121.223 -0.079 0.000 2.385 102 L HA 0.321 4.670 4.340 0.014 0.000 0.281 102 L C -0.042 176.826 176.870 -0.003 0.000 1.106 102 L CA 0.391 55.205 54.840 -0.042 0.000 0.856 102 L CB -0.302 41.642 42.059 -0.192 0.000 1.186 102 L HN 0.565 nan 8.230 nan 0.000 0.453 103 T N 3.598 118.215 114.554 0.105 0.000 2.767 103 T HA 0.278 4.636 4.350 0.014 0.000 0.288 103 T C 0.255 174.963 174.700 0.013 0.000 0.963 103 T CA -0.342 61.804 62.100 0.077 0.000 1.019 103 T CB 0.585 69.561 68.868 0.179 0.000 0.923 103 T HN 0.633 nan 8.240 nan 0.000 0.468 104 T N 3.657 118.189 114.554 -0.037 0.000 2.834 104 T HA 0.373 4.731 4.350 0.014 0.000 0.298 104 T C 0.075 174.618 174.700 -0.261 0.000 0.966 104 T CA -0.288 61.800 62.100 -0.021 0.000 1.141 104 T CB 0.285 69.199 68.868 0.077 0.000 0.905 104 T HN 0.323 nan 8.240 nan 0.000 0.535 105 V N 3.256 123.011 119.914 -0.264 0.000 2.604 105 V HA 0.349 4.478 4.120 0.014 0.000 0.305 105 V C 0.521 176.450 176.094 -0.275 0.000 1.043 105 V CA -0.564 61.419 62.300 -0.529 0.000 0.888 105 V CB 2.176 33.706 31.823 -0.489 0.000 0.995 105 V HN 0.946 nan 8.190 nan 0.000 0.429 106 S N 1.662 117.186 115.700 -0.292 0.000 2.540 106 S HA 0.215 4.693 4.470 0.014 0.000 0.222 106 S C 0.463 175.007 174.600 -0.093 0.000 1.008 106 S CA 0.244 58.354 58.200 -0.150 0.000 0.939 106 S CB 0.416 63.548 63.200 -0.115 0.000 0.865 106 S HN 0.947 nan 8.310 nan 0.000 0.499 107 S N 0.152 115.811 115.700 -0.069 0.000 2.607 107 S HA 0.562 5.041 4.470 0.014 0.000 0.273 107 S C 0.123 174.703 174.600 -0.033 0.000 1.148 107 S CA -0.773 57.412 58.200 -0.025 0.000 0.833 107 S CB 1.150 64.362 63.200 0.020 0.000 1.130 107 S HN -0.006 nan 8.310 nan 0.000 0.470 108 L N 0.970 122.138 121.223 -0.092 0.000 2.156 108 L HA 0.157 4.506 4.340 0.014 0.000 0.208 108 L C 1.657 178.381 176.870 -0.244 0.000 1.095 108 L CA 1.950 56.664 54.840 -0.211 0.000 0.770 108 L CB -0.901 41.043 42.059 -0.193 0.000 0.914 108 L HN 0.825 nan 8.230 nan 0.000 0.439 109 D N -1.197 119.137 120.400 -0.111 0.000 2.144 109 D HA -0.254 4.395 4.640 0.014 0.000 0.199 109 D C 1.753 178.029 176.300 -0.040 0.000 0.984 109 D CA 1.356 55.304 54.000 -0.086 0.000 0.834 109 D CB -0.289 40.491 40.800 -0.033 0.000 0.955 109 D HN 0.557 nan 8.370 nan 0.000 0.465 110 W N 1.418 122.632 121.300 -0.143 0.000 2.379 110 W HA -0.097 4.572 4.660 0.015 0.000 0.307 110 W C 2.183 178.645 176.519 -0.095 0.000 1.200 110 W CA 0.957 58.249 57.345 -0.088 0.000 1.297 110 W CB -0.310 29.118 29.460 -0.053 0.000 1.140 110 W HN -0.110 nan 8.180 nan 0.000 0.507 111 L N 0.554 121.899 121.223 0.204 0.000 2.083 111 L HA -0.238 4.110 4.340 0.014 0.000 0.209 111 L C 2.415 179.230 176.870 -0.092 0.000 1.083 111 L CA 1.544 56.390 54.840 0.010 0.000 0.752 111 L CB -0.854 40.976 42.059 -0.381 0.000 0.899 111 L HN -0.041 nan 8.230 nan 0.000 0.433 112 K N -0.444 119.730 120.400 -0.377 0.000 2.057 112 K HA -0.102 4.227 4.320 0.014 0.000 0.207 112 K C 2.249 178.811 176.600 -0.063 0.000 1.049 112 K CA 1.545 57.696 56.287 -0.227 0.000 0.931 112 K CB -0.085 32.255 32.500 -0.267 0.000 0.714 112 K HN 0.156 nan 8.250 nan 0.000 0.440 113 S N 0.587 116.203 115.700 -0.139 0.000 2.428 113 S HA -0.038 4.440 4.470 0.014 0.000 0.230 113 S C 1.970 176.438 174.600 -0.219 0.000 1.014 113 S CA 0.904 58.992 58.200 -0.186 0.000 0.957 113 S CB 0.055 63.099 63.200 -0.259 0.000 0.784 113 S HN 0.389 nan 8.310 nan 0.000 0.499 114 A N 1.488 124.186 122.820 -0.204 0.000 1.930 114 A HA -0.070 4.259 4.320 0.014 0.000 0.215 114 A C 1.793 179.330 177.584 -0.078 0.000 1.176 114 A CA 1.510 53.449 52.037 -0.164 0.000 0.632 114 A CB -0.638 18.347 19.000 -0.025 0.000 0.819 114 A HN 0.446 nan 8.150 nan 0.000 0.445 115 D N -0.306 120.155 120.400 0.101 0.000 2.178 115 D HA -0.129 4.519 4.640 0.014 0.000 0.201 115 D C 1.856 177.946 176.300 -0.349 0.000 0.980 115 D CA 1.381 55.302 54.000 -0.131 0.000 0.842 115 D CB -0.034 40.864 40.800 0.163 0.000 0.948 115 D HN 0.475 nan 8.370 nan 0.000 0.472 116 K N -0.434 119.855 120.400 -0.185 0.000 2.228 116 K HA 0.030 4.359 4.320 0.014 0.000 0.202 116 K C 1.863 178.356 176.600 -0.177 0.000 1.051 116 K CA 1.021 57.215 56.287 -0.156 0.000 0.960 116 K CB 0.129 32.568 32.500 -0.103 0.000 0.743 116 K HN 0.451 nan 8.250 nan 0.000 0.458 117 I N -3.205 117.238 120.570 -0.210 0.000 4.181 117 I HA 0.072 4.250 4.170 0.014 0.000 0.331 117 I C 1.359 177.371 176.117 -0.175 0.000 1.312 117 I CA -0.004 61.194 61.300 -0.171 0.000 1.146 117 I CB 0.056 37.965 38.000 -0.152 0.000 1.074 117 I HN -0.109 nan 8.210 nan 0.000 0.402 118 L N 1.940 123.000 121.223 -0.272 0.000 2.275 118 L HA 0.085 4.433 4.340 0.014 0.000 0.215 118 L C 2.153 178.982 176.870 -0.068 0.000 1.119 118 L CA 1.381 56.100 54.840 -0.202 0.000 0.790 118 L CB -0.912 40.969 42.059 -0.296 0.000 0.919 118 L HN 0.651 nan 8.230 nan 0.000 0.443 119 G N 0.356 109.124 108.800 -0.054 0.000 3.024 119 G HA2 -0.496 3.472 3.960 0.014 0.000 0.339 119 G HA3 -0.496 3.472 3.960 0.014 0.000 0.339 119 G C 1.086 176.085 174.900 0.165 0.000 1.200 119 G CA 0.981 46.125 45.100 0.073 0.000 0.968 119 G HN 0.342 nan 8.290 nan 0.000 0.593 120 K N 1.291 121.729 120.400 0.064 0.000 2.374 120 K HA 0.195 4.524 4.320 0.014 0.000 0.202 120 K C 0.165 176.772 176.600 0.011 0.000 1.040 120 K CA 0.134 56.434 56.287 0.022 0.000 1.085 120 K CB 0.191 32.691 32.500 -0.001 0.000 0.873 120 K HN 0.532 nan 8.250 nan 0.000 0.539 121 E N 1.215 121.433 120.200 0.030 0.000 2.283 121 E HA 0.122 4.481 4.350 0.014 0.000 0.271 121 E C -0.937 175.678 176.600 0.025 0.000 1.031 121 E CA -0.306 56.100 56.400 0.009 0.000 0.868 121 E CB 1.777 31.464 29.700 -0.021 0.000 1.094 121 E HN -0.007 nan 8.360 nan 0.000 0.401 122 K N 1.841 122.252 120.400 0.018 0.000 2.323 122 K HA 0.339 4.667 4.320 0.014 0.000 0.259 122 K C -1.176 175.470 176.600 0.077 0.000 0.947 122 K CA -0.768 55.538 56.287 0.030 0.000 0.819 122 K CB 0.996 33.527 32.500 0.052 0.000 1.109 122 K HN 0.245 nan 8.250 nan 0.000 0.429 123 L N 2.932 124.221 121.223 0.110 0.000 2.295 123 L HA 0.349 4.697 4.340 0.014 0.000 0.285 123 L C -0.495 176.571 176.870 0.326 0.000 1.035 123 L CA 0.158 55.139 54.840 0.234 0.000 0.806 123 L CB 1.787 44.050 42.059 0.339 0.000 1.214 123 L HN 0.600 nan 8.230 nan 0.000 0.426 124 S N 4.052 119.923 115.700 0.285 0.000 2.416 124 S HA 0.503 4.981 4.470 0.014 0.000 0.287 124 S C -0.534 174.252 174.600 0.310 0.000 1.139 124 S CA -0.600 57.775 58.200 0.292 0.000 1.058 124 S CB 0.040 63.391 63.200 0.251 0.000 0.967 124 S HN 0.455 nan 8.310 nan 0.000 0.495 125 V N 6.758 126.883 119.914 0.350 0.000 2.427 125 V HA 0.423 4.552 4.120 0.014 0.000 0.286 125 V C 0.391 176.682 176.094 0.329 0.000 1.034 125 V CA -0.859 61.631 62.300 0.317 0.000 0.893 125 V CB 1.557 33.575 31.823 0.324 0.000 0.982 125 V HN 0.894 nan 8.190 nan 0.000 0.452 126 N N 5.034 123.897 118.700 0.271 0.000 2.518 126 N HA 0.401 5.149 4.740 0.014 0.000 0.254 126 N C -1.101 174.600 175.510 0.318 0.000 0.979 126 N CA -0.605 52.654 53.050 0.348 0.000 0.930 126 N CB 1.114 39.784 38.487 0.306 0.000 1.152 126 N HN 0.593 nan 8.380 nan 0.000 0.505 127 L N 2.769 124.201 121.223 0.347 0.000 2.313 127 L HA 0.343 4.691 4.340 0.014 0.000 0.282 127 L C 0.743 177.693 176.870 0.134 0.000 1.092 127 L CA -0.530 54.434 54.840 0.207 0.000 0.831 127 L CB 1.032 43.208 42.059 0.196 0.000 1.159 127 L HN 0.511 nan 8.230 nan 0.000 0.442 128 A N 4.796 127.594 122.820 -0.036 0.000 2.328 128 A HA 0.594 4.922 4.320 0.014 0.000 0.284 128 A C -0.311 177.071 177.584 -0.337 0.000 1.160 128 A CA -0.360 51.426 52.037 -0.418 0.000 0.818 128 A CB 0.695 19.517 19.000 -0.296 0.000 1.087 128 A HN 0.455 nan 8.150 nan 0.000 0.504 129 V N 3.224 122.871 119.914 -0.446 0.000 2.487 129 V HA 0.276 4.404 4.120 0.014 0.000 0.298 129 V C -0.619 175.328 176.094 -0.245 0.000 1.028 129 V CA -0.711 61.468 62.300 -0.202 0.000 0.860 129 V CB 1.804 33.646 31.823 0.033 0.000 0.991 129 V HN 0.927 nan 8.190 nan 0.000 0.427 130 D N 3.253 123.562 120.400 -0.152 0.000 2.317 130 D HA 0.297 4.946 4.640 0.014 0.000 0.234 130 D C 0.947 177.201 176.300 -0.077 0.000 1.112 130 D CA -0.021 53.907 54.000 -0.121 0.000 0.840 130 D CB 1.852 42.604 40.800 -0.079 0.000 1.078 130 D HN 0.726 nan 8.370 nan 0.000 0.486 131 T N 0.458 114.957 114.554 -0.090 0.000 3.044 131 T HA 0.536 4.894 4.350 0.014 0.000 0.260 131 T C 0.775 175.432 174.700 -0.071 0.000 1.019 131 T CA 0.149 62.207 62.100 -0.070 0.000 0.921 131 T CB 0.406 69.229 68.868 -0.075 0.000 1.053 131 T HN 0.488 nan 8.240 nan 0.000 0.533 135 R N 0.601 121.115 120.500 0.022 0.000 1.970 135 R HA 0.433 4.782 4.340 0.014 0.000 0.200 135 R C 0.544 176.844 176.300 -0.000 0.000 1.457 135 R CA 0.731 56.842 56.100 0.019 0.000 1.139 135 R CB 0.457 30.779 30.300 0.037 0.000 0.977 135 R HN 0.231 nan 8.270 nan 0.000 0.477 136 I N -2.693 117.864 120.570 -0.021 0.000 3.174 136 I HA 0.796 4.975 4.170 0.014 0.000 0.313 136 I C -0.561 175.499 176.117 -0.095 0.000 1.155 136 I CA -0.684 60.591 61.300 -0.042 0.000 0.977 136 I CB 2.400 40.384 38.000 -0.026 0.000 1.248 136 I HN 0.517 nan 8.210 nan 0.000 0.453 137 G N 1.605 110.345 108.800 -0.100 0.000 2.570 137 G HA2 0.206 4.175 3.960 0.014 0.000 0.686 137 G HA3 0.206 4.175 3.960 0.014 0.000 0.686 137 G C -0.779 174.064 174.900 -0.096 0.000 1.257 137 G CA -0.537 44.481 45.100 -0.135 0.000 0.846 137 G HN 1.672 nan 8.290 nan 0.000 0.627 138 V N -1.447 118.410 119.914 -0.095 0.000 2.775 138 V HA 0.741 4.869 4.120 0.014 0.000 0.299 138 V C 1.360 177.416 176.094 -0.063 0.000 1.062 138 V CA 0.489 62.748 62.300 -0.069 0.000 1.063 138 V CB 1.377 33.160 31.823 -0.065 0.000 0.994 138 V HN 1.355 nan 8.190 nan 0.000 0.483 139 R N 1.669 122.140 120.500 -0.048 0.000 2.508 139 R HA 0.362 4.711 4.340 0.014 0.000 0.300 139 R C 0.317 176.595 176.300 -0.037 0.000 0.970 139 R CA 0.294 56.370 56.100 -0.040 0.000 1.102 139 R CB 0.296 30.578 30.300 -0.030 0.000 1.246 139 R HN 0.825 nan 8.270 nan 0.000 0.539 140 S N -0.412 115.264 115.700 -0.040 0.000 2.570 140 S HA 0.313 4.791 4.470 0.014 0.000 0.286 140 S C 0.267 174.840 174.600 -0.045 0.000 1.099 140 S CA -1.011 57.166 58.200 -0.038 0.000 0.913 140 S CB 2.782 65.964 63.200 -0.030 0.000 1.085 140 S HN 0.120 nan 8.310 nan 0.000 0.480 141 K N 1.112 121.485 120.400 -0.046 0.000 2.147 141 K HA -0.094 4.234 4.320 0.014 0.000 0.205 141 K C 2.022 178.595 176.600 -0.045 0.000 1.049 141 K CA 1.287 57.542 56.287 -0.052 0.000 0.936 141 K CB -0.193 32.276 32.500 -0.051 0.000 0.722 141 K HN 0.724 nan 8.250 nan 0.000 0.446 142 K N 0.701 121.079 120.400 -0.036 0.000 2.026 142 K HA -0.179 4.149 4.320 0.014 0.000 0.208 142 K C 1.321 177.900 176.600 -0.034 0.000 1.048 142 K CA 2.031 58.300 56.287 -0.030 0.000 0.929 142 K CB -0.046 32.440 32.500 -0.024 0.000 0.713 142 K HN 0.078 nan 8.250 nan 0.000 0.439 143 D N 0.973 121.350 120.400 -0.038 0.000 2.144 143 D HA -0.164 4.485 4.640 0.014 0.000 0.199 143 D C 1.865 178.133 176.300 -0.054 0.000 0.984 143 D CA 0.744 54.718 54.000 -0.044 0.000 0.834 143 D CB -0.125 40.648 40.800 -0.044 0.000 0.955 143 D HN 0.174 nan 8.370 nan 0.000 0.465 144 L N 1.132 122.321 121.223 -0.056 0.000 2.072 144 L HA -0.082 4.266 4.340 0.014 0.000 0.205 144 L C 1.873 178.699 176.870 -0.072 0.000 1.079 144 L CA 1.704 56.506 54.840 -0.064 0.000 0.752 144 L CB -0.277 41.745 42.059 -0.063 0.000 0.906 144 L HN -0.168 nan 8.230 nan 0.000 0.436 145 K N -0.530 119.834 120.400 -0.059 0.000 2.097 145 K HA -0.151 4.178 4.320 0.014 0.000 0.206 145 K C 1.719 178.292 176.600 -0.045 0.000 1.049 145 K CA 1.442 57.697 56.287 -0.054 0.000 0.933 145 K CB -0.217 32.261 32.500 -0.038 0.000 0.717 145 K HN 0.328 nan 8.250 nan 0.000 0.442 146 D N 0.902 121.282 120.400 -0.034 0.000 2.144 146 D HA -0.133 4.516 4.640 0.014 0.000 0.199 146 D C 1.699 177.997 176.300 -0.002 0.000 0.984 146 D CA 1.122 55.117 54.000 -0.009 0.000 0.834 146 D CB 0.017 40.806 40.800 -0.018 0.000 0.955 146 D HN 0.285 nan 8.370 nan 0.000 0.465 147 E N 0.084 120.252 120.200 -0.054 0.000 2.047 147 E HA -0.070 4.288 4.350 0.014 0.000 0.191 147 E C 2.364 178.900 176.600 -0.108 0.000 0.987 147 E CA 0.389 56.742 56.400 -0.078 0.000 0.799 147 E CB 0.015 29.650 29.700 -0.110 0.000 0.752 147 E HN 0.289 nan 8.360 nan 0.000 0.449 148 I N 1.267 121.716 120.570 -0.202 0.000 2.226 148 I HA -0.272 3.907 4.170 0.014 0.000 0.245 148 I C 2.654 178.667 176.117 -0.173 0.000 1.100 148 I CA 1.173 62.254 61.300 -0.365 0.000 1.374 148 I CB -0.239 37.545 38.000 -0.359 0.000 1.057 148 I HN 0.155 nan 8.210 nan 0.000 0.413 149 E N 0.902 121.067 120.200 -0.058 0.000 2.077 149 E HA -0.269 4.090 4.350 0.014 0.000 0.193 149 E C 2.212 178.841 176.600 0.049 0.000 0.989 149 E CA 1.315 57.714 56.400 -0.001 0.000 0.800 149 E CB -0.109 29.605 29.700 0.023 0.000 0.746 149 E HN 0.406 nan 8.360 nan 0.000 0.452 150 F N 1.105 121.034 119.950 -0.036 0.000 2.171 150 F HA -0.135 4.400 4.527 0.014 0.000 0.300 150 F C 1.927 177.781 175.800 0.090 0.000 1.090 150 F CA 1.201 59.234 58.000 0.056 0.000 1.293 150 F CB 0.001 39.007 39.000 0.010 0.000 1.013 150 F HN 0.008 nan 8.300 nan 0.000 0.486 151 L N -0.421 120.868 121.223 0.109 0.000 2.141 151 L HA -0.217 4.131 4.340 0.014 0.000 0.209 151 L C 2.262 179.198 176.870 0.110 0.000 1.094 151 L CA 1.269 56.162 54.840 0.088 0.000 0.763 151 L CB -0.701 41.358 42.059 0.001 0.000 0.908 151 L HN 0.222 nan 8.230 nan 0.000 0.437 152 Q N -0.357 119.456 119.800 0.022 0.000 2.269 152 Q HA -0.129 4.219 4.340 0.014 0.000 0.201 152 Q C 1.832 177.790 176.000 -0.069 0.000 0.946 152 Q CA 0.822 56.631 55.803 0.010 0.000 0.877 152 Q CB 0.115 28.852 28.738 -0.001 0.000 0.963 152 Q HN 0.523 nan 8.270 nan 0.000 0.472 153 E N -0.080 120.011 120.200 -0.182 0.000 2.285 153 E HA -0.064 4.294 4.350 0.014 0.000 0.194 153 E C 0.146 176.332 176.600 -0.691 0.000 0.997 153 E CA 0.527 56.671 56.400 -0.426 0.000 0.845 153 E CB 0.360 29.731 29.700 -0.547 0.000 0.782 153 E HN 0.369 nan 8.360 nan 0.000 0.491 154 H N -0.520 118.491 119.070 -0.098 0.000 2.535 154 H HA 0.130 4.694 4.556 0.014 0.000 0.232 154 H C 0.737 176.161 175.328 0.161 0.000 1.405 154 H CA 0.019 56.081 56.048 0.024 0.000 1.224 154 H CB 0.593 30.391 29.762 0.061 0.000 1.763 154 H HN 0.068 nan 8.280 nan 0.000 0.529 155 S N -0.144 115.628 115.700 0.120 0.000 2.547 155 S HA -0.148 4.330 4.470 0.014 0.000 0.235 155 S C 1.425 176.062 174.600 0.062 0.000 0.980 155 S CA 0.961 59.236 58.200 0.124 0.000 0.941 155 S CB 0.069 63.310 63.200 0.068 0.000 0.763 155 S HN 0.504 nan 8.310 nan 0.000 0.532 156 D N 0.571 120.954 120.400 -0.027 0.000 2.249 156 D HA -0.124 4.525 4.640 0.014 0.000 0.205 156 D C 1.393 177.533 176.300 -0.267 0.000 0.962 156 D CA 0.904 54.799 54.000 -0.174 0.000 0.860 156 D CB -0.610 40.016 40.800 -0.291 0.000 0.955 156 D HN 0.519 nan 8.370 nan 0.000 0.505 157 H N -1.276 117.724 119.070 -0.116 0.000 2.729 157 H HA 0.285 4.850 4.556 0.014 0.000 0.263 157 H C -0.154 174.808 175.328 -0.610 0.000 0.961 157 H CA 0.119 55.910 56.048 -0.428 0.000 1.217 157 H CB 0.536 29.881 29.762 -0.696 0.000 1.447 157 H HN 0.099 nan 8.280 nan 0.000 0.496 158 F N -0.484 119.619 119.950 0.255 0.000 2.588 158 F HA 0.452 4.988 4.527 0.014 0.000 0.314 158 F C 0.131 176.055 175.800 0.207 0.000 1.069 158 F CA -0.970 57.178 58.000 0.247 0.000 0.931 158 F CB 2.083 41.256 39.000 0.288 0.000 1.260 158 F HN -0.337 nan 8.300 nan 0.000 0.465 159 S N 1.259 117.223 115.700 0.440 0.000 2.707 159 S HA 0.312 4.790 4.470 0.014 0.000 0.303 159 S C -1.657 173.171 174.600 0.381 0.000 1.132 159 S CA -0.404 57.994 58.200 0.329 0.000 1.046 159 S CB 0.192 63.539 63.200 0.244 0.000 1.004 159 S HN 0.511 nan 8.310 nan 0.000 0.483 160 Y N 4.771 125.191 120.300 0.200 0.000 2.640 160 Y HA 0.293 4.851 4.550 0.013 0.000 0.355 160 Y C 0.291 176.286 175.900 0.159 0.000 1.088 160 Y CA -0.584 57.620 58.100 0.173 0.000 1.443 160 Y CB -0.009 38.531 38.460 0.133 0.000 1.224 160 Y HN 0.668 nan 8.280 nan 0.000 0.516 161 D N 2.629 123.133 120.400 0.173 0.000 2.423 161 D HA 0.218 4.867 4.640 0.014 0.000 0.212 161 D C 0.781 177.180 176.300 0.165 0.000 1.060 161 D CA 0.710 54.762 54.000 0.088 0.000 0.872 161 D CB 0.800 41.758 40.800 0.263 0.000 1.012 161 D HN 0.596 nan 8.370 nan 0.000 0.503 162 G N 0.176 109.147 108.800 0.286 0.000 2.660 162 G HA2 0.669 4.637 3.960 0.014 0.000 0.294 162 G HA3 0.669 4.637 3.960 0.014 0.000 0.294 162 G C -1.621 173.538 174.900 0.431 0.000 1.369 162 G CA -0.509 44.867 45.100 0.459 0.000 0.912 162 G HN 0.055 nan 8.290 nan 0.000 0.479 163 I N 0.655 121.496 120.570 0.452 0.000 2.692 163 I HA 0.778 4.956 4.170 0.014 0.000 0.293 163 I C -1.500 174.816 176.117 0.331 0.000 1.200 163 I CA -1.230 60.318 61.300 0.413 0.000 1.036 163 I CB 1.914 40.144 38.000 0.383 0.000 1.258 163 I HN 0.679 nan 8.210 nan 0.000 0.421 164 F N 4.131 124.056 119.950 -0.040 0.000 2.741 164 F HA 0.794 5.329 4.527 0.014 0.000 0.313 164 F C -1.347 174.235 175.800 -0.362 0.000 1.153 164 F CA -0.469 57.278 58.000 -0.423 0.000 0.931 164 F CB 1.942 40.423 39.000 -0.866 0.000 1.335 164 F HN 0.379 nan 8.300 nan 0.000 0.460 165 T N -0.014 114.102 114.554 -0.731 0.000 2.883 165 T HA 0.458 4.817 4.350 0.014 0.000 0.301 165 T C -2.388 172.016 174.700 -0.493 0.000 1.158 165 T CA -0.427 61.218 62.100 -0.759 0.000 1.007 165 T CB 1.236 69.631 68.868 -0.788 0.000 1.186 165 T HN 0.974 nan 8.240 nan 0.000 0.499 166 H N 1.210 119.980 119.070 -0.501 0.000 2.538 166 H HA 0.650 5.215 4.556 0.015 0.000 0.353 166 H C -1.353 173.758 175.328 -0.361 0.000 1.109 166 H CA -0.860 55.003 56.048 -0.308 0.000 1.192 166 H CB 0.541 30.298 29.762 -0.009 0.000 1.555 166 H HN 0.385 nan 8.280 nan 0.000 0.518 167 F N 2.767 122.460 119.950 -0.428 0.000 2.394 167 F HA 0.385 4.921 4.527 0.015 0.000 0.340 167 F C 1.341 176.993 175.800 -0.247 0.000 1.105 167 F CA -0.032 57.838 58.000 -0.217 0.000 1.124 167 F CB 1.442 40.438 39.000 -0.006 0.000 1.145 167 F HN 0.769 nan 8.300 nan 0.000 0.505 168 A N 1.635 124.581 122.820 0.210 0.000 2.072 168 A HA 0.090 4.419 4.320 0.014 0.000 0.216 168 A C 0.892 178.569 177.584 0.155 0.000 1.156 168 A CA 1.101 53.233 52.037 0.157 0.000 0.701 168 A CB -0.380 18.739 19.000 0.198 0.000 0.816 168 A HN 0.652 nan 8.150 nan 0.000 0.458 169 S N -1.125 114.723 115.700 0.247 0.000 2.612 169 S HA 0.170 4.648 4.470 0.014 0.000 0.203 169 S C 0.497 175.216 174.600 0.199 0.000 0.965 169 S CA 0.305 58.625 58.200 0.201 0.000 1.157 169 S CB -0.301 63.017 63.200 0.196 0.000 1.526 169 S HN 0.606 nan 8.310 nan 0.000 0.423 170 S N 0.944 116.742 115.700 0.163 0.000 2.561 170 S HA -0.053 4.426 4.470 0.014 0.000 0.225 170 S C 1.093 175.772 174.600 0.131 0.000 0.977 170 S CA 0.758 58.956 58.200 -0.003 0.000 0.926 170 S CB -0.430 62.753 63.200 -0.028 0.000 0.769 170 S HN 0.705 nan 8.310 nan 0.000 0.533 171 D N 0.172 120.674 120.400 0.170 0.000 2.395 171 D HA 0.111 4.759 4.640 0.014 0.000 0.213 171 D C 0.017 176.392 176.300 0.124 0.000 1.110 171 D CA -0.370 53.784 54.000 0.258 0.000 0.835 171 D CB -0.583 40.354 40.800 0.229 0.000 0.965 171 D HN 0.227 nan 8.370 nan 0.000 0.505 172 N N 1.378 120.138 118.700 0.099 0.000 2.499 172 N HA 0.152 4.901 4.740 0.014 0.000 0.281 172 N C -1.798 173.723 175.510 0.019 0.000 1.098 172 N CA -1.454 51.639 53.050 0.071 0.000 0.979 172 N CB 2.214 40.767 38.487 0.110 0.000 1.121 172 N HN -0.233 nan 8.380 nan 0.000 0.466 173 P HA -0.059 nan 4.420 nan 0.000 0.220 173 P C -0.325 176.991 177.300 0.027 0.000 1.148 173 P CA 1.064 64.141 63.100 -0.038 0.000 0.803 173 P CB 0.217 31.899 31.700 -0.029 0.000 0.782 174 D N 0.458 120.907 120.400 0.082 0.000 2.411 174 D HA -0.012 4.637 4.640 0.014 0.000 0.225 174 D C 0.170 176.580 176.300 0.184 0.000 1.156 174 D CA -0.140 53.957 54.000 0.162 0.000 0.874 174 D CB 0.289 41.190 40.800 0.169 0.000 1.034 174 D HN 0.098 nan 8.370 nan 0.000 0.502 175 D N 2.185 122.671 120.400 0.143 0.000 2.325 175 D HA -0.072 4.576 4.640 0.014 0.000 0.225 175 D C 0.956 177.343 176.300 0.145 0.000 1.096 175 D CA 0.013 54.103 54.000 0.150 0.000 0.844 175 D CB -0.206 40.670 40.800 0.128 0.000 0.925 175 D HN 0.409 nan 8.370 nan 0.000 0.513 176 H N -0.423 118.739 119.070 0.152 0.000 2.319 176 H HA -0.134 4.426 4.556 0.006 0.000 0.299 176 H C 1.173 176.589 175.328 0.147 0.000 1.092 176 H CA 1.962 58.089 56.048 0.132 0.000 1.302 176 H CB -0.303 29.530 29.762 0.119 0.000 1.373 176 H HN 0.184 nan 8.280 nan 0.000 0.497 177 Y N -0.393 120.022 120.300 0.192 0.000 2.314 177 Y HA -0.162 4.395 4.550 0.013 0.000 0.293 177 Y C 2.150 178.104 175.900 0.090 0.000 1.129 177 Y CA 0.821 58.997 58.100 0.127 0.000 1.201 177 Y CB -0.298 38.235 38.460 0.121 0.000 0.999 177 Y HN 0.192 nan 8.280 nan 0.000 0.541 178 F N 0.632 120.617 119.950 0.058 0.000 2.102 178 F HA -0.248 4.286 4.527 0.011 0.000 0.298 178 F C 2.173 177.869 175.800 -0.174 0.000 1.105 178 F CA 1.731 59.649 58.000 -0.137 0.000 1.239 178 F CB -0.422 38.374 39.000 -0.341 0.000 0.991 178 F HN -0.010 nan 8.300 nan 0.000 0.474 179 Q N 0.587 120.269 119.800 -0.197 0.000 2.124 179 Q HA -0.162 4.186 4.340 0.014 0.000 0.202 179 Q C 2.385 178.259 176.000 -0.209 0.000 0.977 179 Q CA 1.585 57.258 55.803 -0.217 0.000 0.850 179 Q CB -0.564 28.134 28.738 -0.067 0.000 0.901 179 Q HN 0.497 nan 8.270 nan 0.000 0.429 180 R N 0.327 120.712 120.500 -0.191 0.000 2.081 180 R HA -0.104 4.244 4.340 0.014 0.000 0.235 180 R C 2.377 178.533 176.300 -0.241 0.000 1.131 180 R CA 1.177 57.151 56.100 -0.210 0.000 0.960 180 R CB -0.058 30.066 30.300 -0.292 0.000 0.856 180 R HN 0.381 nan 8.270 nan 0.000 0.436 181 Q N 0.287 119.903 119.800 -0.307 0.000 2.079 181 Q HA -0.157 4.191 4.340 0.014 0.000 0.200 181 Q C 2.079 178.054 176.000 -0.042 0.000 0.974 181 Q CA 1.177 56.877 55.803 -0.171 0.000 0.840 181 Q CB -0.018 28.701 28.738 -0.031 0.000 0.898 181 Q HN 0.233 nan 8.270 nan 0.000 0.430 182 K N 0.690 120.981 120.400 -0.181 0.000 2.057 182 K HA -0.152 4.177 4.320 0.014 0.000 0.207 182 K C 1.606 178.305 176.600 0.164 0.000 1.049 182 K CA 1.312 57.563 56.287 -0.060 0.000 0.931 182 K CB 0.104 32.350 32.500 -0.424 0.000 0.714 182 K HN 0.105 nan 8.250 nan 0.000 0.440 183 N N 0.828 119.560 118.700 0.053 0.000 2.188 183 N HA -0.152 4.597 4.740 0.014 0.000 0.184 183 N C 1.838 177.398 175.510 0.083 0.000 1.018 183 N CA 0.951 54.057 53.050 0.093 0.000 0.858 183 N CB -0.254 38.240 38.487 0.012 0.000 0.989 183 N HN 0.160 nan 8.380 nan 0.000 0.426 184 R N 0.770 121.290 120.500 0.033 0.000 2.092 184 R HA -0.056 4.292 4.340 0.014 0.000 0.231 184 R C 2.087 178.414 176.300 0.046 0.000 1.119 184 R CA 0.922 57.029 56.100 0.013 0.000 0.970 184 R CB -0.843 29.439 30.300 -0.030 0.000 0.864 184 R HN 0.460 nan 8.270 nan 0.000 0.440 185 W N 0.083 121.301 121.300 -0.137 0.000 2.354 185 W HA -0.278 4.389 4.660 0.012 0.000 0.315 185 W C 0.931 177.318 176.519 -0.220 0.000 1.206 185 W CA 1.419 58.626 57.345 -0.230 0.000 1.290 185 W CB -0.486 28.771 29.460 -0.338 0.000 1.152 185 W HN 0.129 nan 8.180 nan 0.000 0.489 186 Y N 1.406 121.635 120.300 -0.117 0.000 2.274 186 Y HA -0.181 4.377 4.550 0.014 0.000 0.290 186 Y C 2.558 178.334 175.900 -0.207 0.000 1.145 186 Y CA 2.157 60.119 58.100 -0.230 0.000 1.203 186 Y CB -0.876 37.548 38.460 -0.059 0.000 0.984 186 Y HN 0.102 nan 8.280 nan 0.000 0.533 187 E N -0.196 120.001 120.200 -0.005 0.000 2.072 187 E HA -0.155 4.204 4.350 0.014 0.000 0.190 187 E C 2.096 178.637 176.600 -0.100 0.000 0.982 187 E CA 1.014 57.392 56.400 -0.036 0.000 0.803 187 E CB -0.264 29.424 29.700 -0.019 0.000 0.755 187 E HN 0.406 nan 8.360 nan 0.000 0.453 188 L N 0.829 121.960 121.223 -0.154 0.000 2.056 188 L HA -0.123 4.225 4.340 0.014 0.000 0.207 188 L C 2.526 179.243 176.870 -0.256 0.000 1.078 188 L CA 0.926 55.656 54.840 -0.183 0.000 0.749 188 L CB -0.381 41.578 42.059 -0.166 0.000 0.901 188 L HN 0.272 nan 8.230 nan 0.000 0.433 189 I N -3.610 116.703 120.570 -0.429 0.000 3.419 189 I HA 0.059 4.238 4.170 0.014 0.000 0.286 189 I C 0.417 176.397 176.117 -0.229 0.000 1.268 189 I CA -0.172 60.870 61.300 -0.429 0.000 1.414 189 I CB -0.364 37.158 38.000 -0.797 0.000 1.074 189 I HN 0.000 nan 8.210 nan 0.000 0.457 190 D N 2.587 122.890 120.400 -0.162 0.000 2.502 190 D HA 0.244 4.893 4.640 0.014 0.000 0.249 190 D C 1.455 177.720 176.300 -0.059 0.000 1.188 190 D CA 1.748 55.702 54.000 -0.076 0.000 0.890 190 D CB 0.337 41.108 40.800 -0.048 0.000 1.140 190 D HN 0.557 nan 8.370 nan 0.000 0.505 191 G N 2.913 111.690 108.800 -0.039 0.000 2.155 191 G HA2 -0.246 3.723 3.960 0.014 0.000 0.257 191 G HA3 -0.246 3.723 3.960 0.014 0.000 0.257 191 G C 0.228 175.116 174.900 -0.021 0.000 0.983 191 G CA 0.372 45.457 45.100 -0.024 0.000 0.676 191 G HN 0.494 nan 8.290 nan 0.000 0.528 192 L N -0.205 121.000 121.223 -0.029 0.000 2.358 192 L HA 0.644 4.993 4.340 0.014 0.000 0.268 192 L C 1.461 178.349 176.870 0.031 0.000 1.032 192 L CA -1.341 53.494 54.840 -0.009 0.000 0.805 192 L CB 1.059 43.100 42.059 -0.030 0.000 1.253 192 L HN 0.015 nan 8.230 nan 0.000 0.452 196 R N -0.715 119.599 120.500 -0.309 0.000 2.148 196 R HA -0.018 4.331 4.340 0.014 0.000 0.227 196 R C -0.304 175.810 176.300 -0.311 0.000 1.103 196 R CA 1.085 56.961 56.100 -0.375 0.000 0.983 196 R CB -0.593 29.353 30.300 -0.591 0.000 0.874 196 R HN 0.359 nan 8.270 nan 0.000 0.451 197 Y N 0.975 121.332 120.300 0.095 0.000 2.388 197 Y HA 0.411 4.969 4.550 0.014 0.000 0.328 197 Y C -0.666 175.413 175.900 0.299 0.000 0.963 197 Y CA -1.666 56.547 58.100 0.188 0.000 1.240 197 Y CB 2.066 40.737 38.460 0.351 0.000 1.118 197 Y HN -0.256 nan 8.280 nan 0.000 0.484 198 V N 4.823 124.959 119.914 0.371 0.000 2.275 198 V HA 0.323 4.451 4.120 0.014 0.000 0.272 198 V C -0.602 175.686 176.094 0.324 0.000 1.028 198 V CA -0.799 61.718 62.300 0.362 0.000 0.810 198 V CB -0.339 31.654 31.823 0.283 0.000 1.043 198 V HN 0.848 nan 8.190 nan 0.000 0.453 199 H N 2.671 121.827 119.070 0.142 0.000 2.538 199 H HA 0.915 5.480 4.556 0.014 0.000 0.353 199 H C -0.597 174.680 175.328 -0.086 0.000 1.109 199 H CA -1.113 54.928 56.048 -0.012 0.000 1.192 199 H CB 2.177 31.882 29.762 -0.094 0.000 1.555 199 H HN 0.423 nan 8.280 nan 0.000 0.518 203 S N -0.581 115.131 115.700 0.020 0.000 2.365 203 S HA -0.063 4.416 4.470 0.014 0.000 0.225 203 S C 1.711 176.211 174.600 -0.167 0.000 1.039 203 S CA 2.080 60.241 58.200 -0.066 0.000 1.033 203 S CB -1.071 62.105 63.200 -0.040 0.000 0.887 203 S HN 0.753 nan 8.310 nan 0.000 0.447 204 G N 0.964 109.703 108.800 -0.101 0.000 2.418 204 G HA2 -0.039 3.930 3.960 0.014 0.000 0.217 204 G HA3 -0.039 3.930 3.960 0.014 0.000 0.217 204 G C 1.547 176.339 174.900 -0.180 0.000 1.158 204 G CA 0.926 45.947 45.100 -0.131 0.000 0.771 204 G HN 0.594 nan 8.290 nan 0.000 0.545 205 A N 0.844 123.632 122.820 -0.054 0.000 1.930 205 A HA 0.538 4.866 4.320 0.014 0.000 0.217 205 A C 1.970 179.508 177.584 -0.076 0.000 1.175 205 A CA 1.486 53.505 52.037 -0.029 0.000 0.627 205 A CB -0.662 18.415 19.000 0.129 0.000 0.815 205 A HN 0.838 nan 8.150 nan 0.000 0.443 209 H N -0.403 118.577 119.070 -0.149 0.000 2.885 209 H HA 0.323 4.886 4.556 0.013 0.000 0.254 209 H C 1.689 176.993 175.328 -0.039 0.000 1.185 209 H CA 0.688 56.641 56.048 -0.160 0.000 1.029 209 H CB 0.596 30.079 29.762 -0.466 0.000 1.743 209 H HN 0.271 nan 8.280 nan 0.000 0.632 210 S N 1.171 116.890 115.700 0.032 0.000 2.370 210 S HA -0.179 4.299 4.470 0.014 0.000 0.226 210 S C 1.788 176.432 174.600 0.072 0.000 1.033 210 S CA 1.013 59.238 58.200 0.041 0.000 1.011 210 S CB -0.075 63.109 63.200 -0.026 0.000 0.852 210 S HN 0.286 nan 8.310 nan 0.000 0.457 211 K N 1.085 121.518 120.400 0.055 0.000 2.362 211 K HA 0.038 4.366 4.320 0.014 0.000 0.200 211 K C 1.704 178.358 176.600 0.090 0.000 1.046 211 K CA 1.173 57.494 56.287 0.057 0.000 0.952 211 K CB -0.104 32.414 32.500 0.030 0.000 0.753 211 K HN 0.602 nan 8.250 nan 0.000 0.466 212 E N 0.370 120.655 120.200 0.142 0.000 2.489 212 E HA 0.039 4.398 4.350 0.014 0.000 0.193 212 E C -0.003 176.739 176.600 0.237 0.000 1.057 212 E CA 0.177 56.684 56.400 0.178 0.000 0.866 212 E CB 0.303 30.156 29.700 0.255 0.000 0.916 212 E HN 0.167 nan 8.360 nan 0.000 0.500 213 L N 2.387 123.759 121.223 0.249 0.000 2.892 213 L HA 0.284 4.633 4.340 0.014 0.000 0.251 213 L C -2.321 174.741 176.870 0.319 0.000 1.339 213 L CA -1.729 53.327 54.840 0.358 0.000 0.900 213 L CB 0.421 42.673 42.059 0.322 0.000 1.246 213 L HN -0.162 nan 8.230 nan 0.000 0.524 214 P HA 0.094 nan 4.420 nan 0.000 0.271 214 P C 0.922 178.382 177.300 0.267 0.000 1.216 214 P CA 0.923 64.131 63.100 0.180 0.000 0.771 214 P CB 1.553 33.300 31.700 0.077 0.000 0.864 215 G N 2.211 111.129 108.800 0.196 0.000 2.225 215 G HA2 -0.305 3.664 3.960 0.014 0.000 0.254 215 G HA3 -0.305 3.664 3.960 0.014 0.000 0.254 215 G C 0.427 175.463 174.900 0.227 0.000 0.988 215 G CA 0.215 45.436 45.100 0.202 0.000 0.625 215 G HN 0.837 nan 8.290 nan 0.000 0.527 216 C N -0.377 119.077 119.300 0.256 0.000 3.304 216 C HA 0.679 5.147 4.460 0.014 0.000 0.264 216 C C 0.669 175.747 174.990 0.146 0.000 2.233 216 C CA -0.089 59.065 59.018 0.226 0.000 1.661 216 C CB -0.915 27.018 27.740 0.321 0.000 3.383 216 C HN 0.587 nan 8.230 nan 0.000 0.427 217 N N 0.370 119.135 118.700 0.110 0.000 2.238 217 N HA 0.053 4.801 4.740 0.014 0.000 0.235 217 N C 0.795 176.302 175.510 -0.005 0.000 1.209 217 N CA 0.539 53.623 53.050 0.057 0.000 0.879 217 N CB -0.343 38.188 38.487 0.074 0.000 1.136 217 N HN 0.581 nan 8.380 nan 0.000 0.517 218 S N -0.525 115.164 115.700 -0.019 0.000 2.503 218 S HA 0.295 4.774 4.470 0.014 0.000 0.217 218 S C 0.509 175.016 174.600 -0.156 0.000 0.999 218 S CA -0.207 57.953 58.200 -0.066 0.000 0.914 218 S CB -0.054 63.123 63.200 -0.038 0.000 0.782 218 S HN 0.230 nan 8.310 nan 0.000 0.520 219 I N 1.747 122.195 120.570 -0.203 0.000 2.406 219 I HA 0.591 4.770 4.170 0.014 0.000 0.290 219 I C -0.392 175.538 176.117 -0.313 0.000 0.999 219 I CA -0.950 60.102 61.300 -0.413 0.000 1.124 219 I CB 1.936 39.522 38.000 -0.690 0.000 1.289 219 I HN 0.167 nan 8.210 nan 0.000 0.441 220 A N 6.470 129.094 122.820 -0.326 0.000 2.273 220 A HA 0.494 4.822 4.320 0.014 0.000 0.320 220 A C -0.015 177.463 177.584 -0.177 0.000 1.358 220 A CA -0.554 51.368 52.037 -0.192 0.000 0.910 220 A CB 0.341 19.246 19.000 -0.157 0.000 1.159 220 A HN 0.790 nan 8.150 nan 0.000 0.526 221 R N 3.087 123.543 120.500 -0.072 0.000 2.755 221 R HA 0.446 4.794 4.340 0.014 0.000 0.268 221 R C -0.664 175.674 176.300 0.065 0.000 1.295 221 R CA -0.081 56.054 56.100 0.057 0.000 1.379 221 R CB -0.054 30.339 30.300 0.155 0.000 1.170 221 R HN 0.650 nan 8.270 nan 0.000 0.584 222 V N -0.272 119.651 119.914 0.015 0.000 3.019 222 V HA 0.880 5.008 4.120 0.014 0.000 0.317 222 V C 0.200 176.244 176.094 -0.083 0.000 1.094 222 V CA -0.299 61.991 62.300 -0.017 0.000 1.000 222 V CB 1.800 33.582 31.823 -0.068 0.000 1.060 222 V HN 0.522 nan 8.190 nan 0.000 0.443 223 G N 0.122 108.869 108.800 -0.088 0.000 2.509 223 G HA2 0.130 4.099 3.960 0.014 0.000 0.168 223 G HA3 0.130 4.099 3.960 0.014 0.000 0.168 223 G C 0.937 175.709 174.900 -0.214 0.000 1.415 223 G CA 0.899 45.820 45.100 -0.298 0.000 0.686 223 G HN 0.735 nan 8.290 nan 0.000 0.677 224 T N 1.339 115.973 114.554 0.134 0.000 2.624 224 T HA -0.241 4.117 4.350 0.014 0.000 0.266 224 T C 2.253 177.072 174.700 0.198 0.000 1.050 224 T CA 2.126 64.397 62.100 0.284 0.000 1.163 224 T CB -0.621 68.347 68.868 0.167 0.000 0.861 224 T HN 0.120 nan 8.240 nan 0.000 0.443 225 V N 0.916 120.879 119.914 0.081 0.000 2.427 225 V HA -0.120 4.008 4.120 0.014 0.000 0.248 225 V C 2.429 178.551 176.094 0.046 0.000 1.051 225 V CA 1.514 63.866 62.300 0.086 0.000 1.048 225 V CB -0.369 31.472 31.823 0.030 0.000 0.666 225 V HN 0.414 nan 8.190 nan 0.000 0.456 226 V N -0.745 119.105 119.914 -0.108 0.000 2.667 226 V HA -0.151 3.978 4.120 0.014 0.000 0.252 226 V C 1.865 177.836 176.094 -0.205 0.000 1.065 226 V CA 1.363 63.542 62.300 -0.200 0.000 1.083 226 V CB -0.844 30.765 31.823 -0.357 0.000 0.692 226 V HN 0.673 nan 8.190 nan 0.000 0.468 227 Y N 0.777 121.080 120.300 0.005 0.000 2.470 227 Y HA 0.428 4.986 4.550 0.014 0.000 0.302 227 Y C 1.849 177.808 175.900 0.099 0.000 1.194 227 Y CA -0.185 57.911 58.100 -0.006 0.000 1.271 227 Y CB -0.526 37.912 38.460 -0.038 0.000 1.092 227 Y HN 0.307 nan 8.280 nan 0.000 0.513 228 G N -0.042 108.884 108.800 0.210 0.000 2.153 228 G HA2 -0.251 3.717 3.960 0.014 0.000 0.252 228 G HA3 -0.251 3.717 3.960 0.014 0.000 0.252 228 G C -0.316 174.737 174.900 0.255 0.000 0.994 228 G CA 0.313 45.536 45.100 0.205 0.000 0.698 228 G HN 0.167 nan 8.290 nan 0.000 0.521 229 V N 0.832 120.926 119.914 0.300 0.000 2.384 229 V HA 0.431 4.559 4.120 0.014 0.000 0.287 229 V C 0.537 176.885 176.094 0.424 0.000 1.020 229 V CA -1.243 61.271 62.300 0.356 0.000 0.850 229 V CB 1.878 33.929 31.823 0.380 0.000 0.987 229 V HN 0.333 nan 8.190 nan 0.000 0.436 230 E N 6.888 127.412 120.200 0.539 0.000 2.351 230 E HA 0.089 4.448 4.350 0.014 0.000 0.266 230 E C -1.685 175.189 176.600 0.457 0.000 1.031 230 E CA -1.617 55.036 56.400 0.422 0.000 0.911 230 E CB 1.694 31.602 29.700 0.346 0.000 0.986 230 E HN 0.367 nan 8.360 nan 0.000 0.446 231 P HA -0.199 nan 4.420 nan 0.000 0.218 231 P C 0.960 178.506 177.300 0.409 0.000 1.154 231 P CA 1.775 65.056 63.100 0.302 0.000 0.872 231 P CB 0.219 32.013 31.700 0.157 0.000 0.790 232 S N -2.519 113.445 115.700 0.441 0.000 2.540 232 S HA 0.133 4.612 4.470 0.014 0.000 0.218 232 S C 0.473 175.254 174.600 0.301 0.000 0.977 232 S CA -0.247 58.142 58.200 0.315 0.000 0.918 232 S CB -0.807 62.459 63.200 0.110 0.000 0.806 232 S HN 0.171 nan 8.310 nan 0.000 0.496 233 E N 0.372 120.805 120.200 0.388 0.000 2.513 233 E HA -0.179 4.179 4.350 0.014 0.000 0.257 233 E C 0.689 177.333 176.600 0.074 0.000 1.098 233 E CA 0.333 56.946 56.400 0.355 0.000 0.752 233 E CB -1.982 27.991 29.700 0.455 0.000 1.324 233 E HN 1.071 nan 8.360 nan 0.000 0.403 234 G N -1.712 107.121 108.800 0.055 0.000 2.141 234 G HA2 -0.326 3.642 3.960 0.014 0.000 0.231 234 G HA3 -0.326 3.642 3.960 0.014 0.000 0.231 234 G C 0.678 175.572 174.900 -0.010 0.000 0.984 234 G CA 0.175 45.259 45.100 -0.026 0.000 0.660 234 G HN 0.291 nan 8.290 nan 0.000 0.525 235 V N -0.009 119.909 119.914 0.007 0.000 2.426 235 V HA 0.217 4.345 4.120 0.014 0.000 0.242 235 V C 2.426 178.464 176.094 -0.092 0.000 1.036 235 V CA 1.958 64.238 62.300 -0.033 0.000 1.044 235 V CB -0.097 31.713 31.823 -0.022 0.000 0.688 235 V HN 0.347 nan 8.190 nan 0.000 0.462 236 L N -0.523 120.596 121.223 -0.174 0.000 2.640 236 L HA 0.535 4.884 4.340 0.014 0.000 0.230 236 L C 0.815 177.602 176.870 -0.139 0.000 1.123 236 L CA 0.474 55.110 54.840 -0.341 0.000 0.900 236 L CB 0.332 41.831 42.059 -0.933 0.000 1.146 236 L HN 0.425 nan 8.230 nan 0.000 0.484 237 G N -0.265 108.574 108.800 0.066 0.000 2.677 237 G HA2 0.450 4.418 3.960 0.014 0.000 0.291 237 G HA3 0.450 4.418 3.960 0.014 0.000 0.291 237 G C -3.090 171.889 174.900 0.131 0.000 1.435 237 G CA -0.738 44.476 45.100 0.191 0.000 0.826 237 G HN -0.356 nan 8.290 nan 0.000 0.491 238 P HA 0.267 nan 4.420 nan 0.000 0.276 238 P C 0.709 178.043 177.300 0.057 0.000 1.235 238 P CA -0.290 62.851 63.100 0.069 0.000 0.772 238 P CB 1.850 33.592 31.700 0.070 0.000 0.871 239 I N 2.452 123.013 120.570 -0.015 0.000 2.286 239 I HA -0.207 3.972 4.170 0.014 0.000 0.245 239 I C 1.823 177.934 176.117 -0.010 0.000 1.104 239 I CA 1.575 62.845 61.300 -0.050 0.000 1.397 239 I CB -0.431 37.409 38.000 -0.267 0.000 1.072 239 I HN 0.359 nan 8.210 nan 0.000 0.417 240 D N 1.007 121.389 120.400 -0.030 0.000 2.265 240 D HA -0.232 4.416 4.640 0.014 0.000 0.208 240 D C 1.684 177.944 176.300 -0.067 0.000 0.977 240 D CA 1.215 55.194 54.000 -0.035 0.000 0.871 240 D CB -0.476 40.306 40.800 -0.031 0.000 0.925 240 D HN 0.241 nan 8.370 nan 0.000 0.485 241 K N -0.584 119.749 120.400 -0.111 0.000 2.487 241 K HA 0.184 4.513 4.320 0.014 0.000 0.192 241 K C 0.195 176.545 176.600 -0.416 0.000 1.027 241 K CA 0.060 56.174 56.287 -0.288 0.000 1.054 241 K CB 0.358 32.620 32.500 -0.397 0.000 0.824 241 K HN 0.241 nan 8.250 nan 0.000 0.510 242 L N 1.095 122.217 121.223 -0.168 0.000 2.334 242 L HA 0.305 4.654 4.340 0.014 0.000 0.276 242 L C -0.376 176.508 176.870 0.023 0.000 1.014 242 L CA -0.801 54.025 54.840 -0.023 0.000 0.815 242 L CB 1.778 43.896 42.059 0.098 0.000 1.268 242 L HN -0.161 nan 8.230 nan 0.000 0.428 243 K N 3.771 124.196 120.400 0.041 0.000 2.185 243 K HA 0.410 4.738 4.320 0.014 0.000 0.269 243 K C -2.435 174.171 176.600 0.010 0.000 0.987 243 K CA -1.727 54.536 56.287 -0.040 0.000 0.865 243 K CB 1.508 33.912 32.500 -0.160 0.000 1.090 243 K HN 0.257 nan 8.250 nan 0.000 0.450 244 P HA -0.052 nan 4.420 nan 0.000 0.268 244 P C 0.682 177.952 177.300 -0.049 0.000 1.204 244 P CA -0.097 63.000 63.100 -0.005 0.000 0.768 244 P CB 0.804 32.463 31.700 -0.067 0.000 0.842 245 V N 0.772 120.694 119.914 0.014 0.000 3.649 245 V HA 0.277 4.405 4.120 0.014 0.000 0.275 245 V C 0.369 176.385 176.094 -0.130 0.000 1.281 245 V CA 0.371 62.567 62.300 -0.173 0.000 1.143 245 V CB -1.549 30.099 31.823 -0.293 0.000 0.892 245 V HN 0.508 nan 8.190 nan 0.000 0.441 246 F N -1.739 118.181 119.950 -0.050 0.000 2.711 246 F HA 0.861 5.396 4.527 0.014 0.000 0.313 246 F C -1.113 174.731 175.800 0.073 0.000 1.141 246 F CA -1.097 56.937 58.000 0.057 0.000 0.941 246 F CB 1.415 40.584 39.000 0.282 0.000 1.349 246 F HN -0.103 nan 8.300 nan 0.000 0.464 247 E N 1.822 121.986 120.200 -0.059 0.000 2.256 247 E HA 0.463 4.821 4.350 0.014 0.000 0.268 247 E C -2.013 174.643 176.600 0.094 0.000 0.877 247 E CA -1.069 55.249 56.400 -0.137 0.000 0.757 247 E CB 3.121 32.777 29.700 -0.074 0.000 1.183 247 E HN 0.674 nan 8.360 nan 0.000 0.418 248 L N 3.285 124.539 121.223 0.052 0.000 2.265 248 L HA 0.414 4.762 4.340 0.014 0.000 0.289 248 L C -1.024 175.803 176.870 -0.071 0.000 1.033 248 L CA 0.073 54.935 54.840 0.037 0.000 0.814 248 L CB 0.381 42.444 42.059 0.007 0.000 1.203 248 L HN 0.392 nan 8.230 nan 0.000 0.423 249 K N 2.914 123.267 120.400 -0.078 0.000 2.400 249 K HA 0.817 5.146 4.320 0.014 0.000 0.246 249 K C -1.007 175.522 176.600 -0.118 0.000 0.995 249 K CA -0.802 55.424 56.287 -0.101 0.000 0.840 249 K CB 2.187 34.649 32.500 -0.064 0.000 1.293 249 K HN 0.599 nan 8.250 nan 0.000 0.445 250 S N -0.702 114.923 115.700 -0.126 0.000 2.843 250 S HA 0.863 5.342 4.470 0.014 0.000 0.301 250 S C -1.967 172.575 174.600 -0.097 0.000 1.206 250 S CA -0.452 57.679 58.200 -0.115 0.000 0.875 250 S CB 1.591 64.701 63.200 -0.151 0.000 1.248 250 S HN 0.692 nan 8.310 nan 0.000 0.555 251 A N 0.799 123.570 122.820 -0.082 0.000 2.594 251 A HA 0.681 5.009 4.320 0.014 0.000 0.295 251 A C -1.638 175.915 177.584 -0.051 0.000 1.071 251 A CA -0.691 51.306 52.037 -0.067 0.000 0.685 251 A CB 0.740 19.713 19.000 -0.044 0.000 1.285 251 A HN 0.729 nan 8.150 nan 0.000 0.405 252 L N 1.825 123.020 121.223 -0.047 0.000 2.462 252 L HA 0.211 4.559 4.340 0.014 0.000 0.272 252 L C 1.553 178.437 176.870 0.024 0.000 1.166 252 L CA 0.410 55.241 54.840 -0.016 0.000 0.880 252 L CB 0.759 42.804 42.059 -0.023 0.000 1.142 252 L HN 1.014 nan 8.230 nan 0.000 0.473 253 T N -0.417 114.174 114.554 0.061 0.000 3.014 253 T HA 0.179 4.537 4.350 0.014 0.000 0.250 253 T C -0.044 174.790 174.700 0.223 0.000 1.060 253 T CA 0.022 62.184 62.100 0.102 0.000 1.040 253 T CB 0.194 69.108 68.868 0.077 0.000 0.971 253 T HN 0.257 nan 8.240 nan 0.000 0.497 254 F N 0.867 120.828 119.950 0.019 0.000 2.650 254 F HA 0.592 5.128 4.527 0.014 0.000 0.310 254 F C -2.104 173.733 175.800 0.062 0.000 1.112 254 F CA -1.479 56.543 58.000 0.037 0.000 0.986 254 F CB 1.866 40.884 39.000 0.029 0.000 1.285 254 F HN -0.157 nan 8.300 nan 0.000 0.440 255 V N 5.030 124.568 119.914 -0.627 0.000 2.709 255 V HA 0.605 4.733 4.120 0.014 0.000 0.308 255 V C -1.284 174.500 176.094 -0.516 0.000 1.062 255 V CA -0.932 61.174 62.300 -0.324 0.000 0.901 255 V CB 2.243 34.018 31.823 -0.080 0.000 1.003 255 V HN 0.722 nan 8.190 nan 0.000 0.425 256 K N 2.833 123.143 120.400 -0.152 0.000 2.469 256 K HA 0.731 5.060 4.320 0.014 0.000 0.254 256 K C -0.847 175.655 176.600 -0.162 0.000 0.939 256 K CA -1.014 55.198 56.287 -0.125 0.000 0.812 256 K CB 3.014 35.511 32.500 -0.004 0.000 1.301 256 K HN 0.469 nan 8.250 nan 0.000 0.433 278 I N 2.928 123.619 120.570 0.202 0.000 2.436 278 I HA 0.758 4.937 4.170 0.014 0.000 0.289 278 I C 0.546 176.738 176.117 0.126 0.000 1.010 278 I CA -0.814 60.565 61.300 0.132 0.000 1.098 278 I CB 1.766 39.819 38.000 0.087 0.000 1.266 278 I HN 0.509 nan 8.210 nan 0.000 0.434 279 G N 3.288 112.144 108.800 0.094 0.000 2.416 279 G HA2 0.646 4.614 3.960 0.014 0.000 0.329 279 G HA3 0.646 4.614 3.960 0.014 0.000 0.329 279 G C -0.797 174.146 174.900 0.072 0.000 1.173 279 G CA -0.305 44.836 45.100 0.068 0.000 0.929 279 G HN 0.439 nan 8.290 nan 0.000 0.475 280 T N 1.516 116.133 114.554 0.105 0.000 2.824 280 T HA 0.582 4.940 4.350 0.014 0.000 0.280 280 T C -0.008 174.723 174.700 0.050 0.000 0.995 280 T CA -0.223 61.937 62.100 0.100 0.000 1.009 280 T CB 1.092 70.062 68.868 0.171 0.000 0.955 280 T HN 0.622 nan 8.240 nan 0.000 0.452 281 L N 1.315 122.542 121.223 0.007 0.000 2.381 281 L HA 0.768 5.116 4.340 0.014 0.000 0.268 281 L C -2.666 174.182 176.870 -0.036 0.000 0.997 281 L CA -2.673 52.148 54.840 -0.031 0.000 0.818 281 L CB 2.012 44.020 42.059 -0.084 0.000 1.310 281 L HN 0.241 nan 8.230 nan 0.000 0.416 282 P HA 0.319 nan 4.420 nan 0.000 0.225 282 P C -0.816 176.450 177.300 -0.057 0.000 1.813 282 P CA 0.362 63.437 63.100 -0.041 0.000 1.013 282 P CB 0.310 31.992 31.700 -0.031 0.000 1.961 283 I N 0.544 121.078 120.570 -0.059 0.000 2.722 283 I HA 0.698 4.876 4.170 0.014 0.000 0.292 283 I C -0.750 175.375 176.117 0.015 0.000 1.267 283 I CA -0.518 60.755 61.300 -0.045 0.000 1.036 283 I CB 2.378 40.305 38.000 -0.122 0.000 1.281 283 I HN 0.261 nan 8.210 nan 0.000 0.423 284 G N 3.768 112.604 108.800 0.061 0.000 2.782 284 G HA2 0.212 4.181 3.960 0.014 0.000 0.304 284 G HA3 0.212 4.181 3.960 0.014 0.000 0.304 284 G C -0.421 174.558 174.900 0.131 0.000 1.315 284 G CA -0.073 45.069 45.100 0.071 0.000 0.791 284 G HN 0.686 nan 8.290 nan 0.000 0.519 285 Y N -0.626 119.746 120.300 0.119 0.000 2.333 285 Y HA 0.121 4.679 4.550 0.014 0.000 0.290 285 Y C 2.250 178.175 175.900 0.042 0.000 1.144 285 Y CA 1.363 59.490 58.100 0.046 0.000 1.228 285 Y CB -0.787 37.658 38.460 -0.025 0.000 0.985 285 Y HN 0.446 nan 8.280 nan 0.000 0.542 286 G N 0.309 109.082 108.800 -0.045 0.000 2.484 286 G HA2 -0.155 3.814 3.960 0.014 0.000 0.218 286 G HA3 -0.155 3.814 3.960 0.014 0.000 0.218 286 G C 1.059 175.993 174.900 0.056 0.000 1.130 286 G CA 0.896 46.006 45.100 0.017 0.000 0.784 286 G HN 0.451 nan 8.290 nan 0.000 0.543 287 D N -0.237 120.209 120.400 0.077 0.000 2.360 287 D HA 0.175 4.823 4.640 0.014 0.000 0.210 287 D C 1.915 178.346 176.300 0.217 0.000 1.047 287 D CA 0.900 54.966 54.000 0.109 0.000 0.854 287 D CB 0.574 41.420 40.800 0.077 0.000 0.936 287 D HN 0.401 nan 8.370 nan 0.000 0.514 288 G N 0.470 109.427 108.800 0.261 0.000 2.192 288 G HA2 -0.203 3.765 3.960 0.014 0.000 0.193 288 G HA3 -0.203 3.765 3.960 0.014 0.000 0.193 288 G C -0.089 175.092 174.900 0.468 0.000 0.999 288 G CA -0.357 44.960 45.100 0.362 0.000 0.659 288 G HN 0.306 nan 8.290 nan 0.000 0.503 289 W N 4.210 125.652 121.300 0.236 0.000 1.738 289 W HA 0.564 5.232 4.660 0.014 0.000 0.399 289 W C 0.491 177.021 176.519 0.017 0.000 0.744 289 W CA -0.641 56.870 57.345 0.277 0.000 1.695 289 W CB -0.454 29.149 29.460 0.239 0.000 1.820 289 W HN 0.092 nan 8.180 nan 0.000 0.262 290 L N 3.585 124.427 121.223 -0.635 0.000 2.516 290 L HA -0.101 4.248 4.340 0.014 0.000 0.288 290 L C 1.777 178.287 176.870 -0.599 0.000 1.246 290 L CA 0.306 54.727 54.840 -0.700 0.000 0.844 290 L CB 0.110 41.587 42.059 -0.970 0.000 1.106 290 L HN 0.392 nan 8.230 nan 0.000 0.509 291 A N 1.427 124.064 122.820 -0.305 0.000 2.076 291 A HA -0.159 4.169 4.320 0.014 0.000 0.220 291 A C 1.907 179.398 177.584 -0.156 0.000 1.160 291 A CA 1.376 53.314 52.037 -0.165 0.000 0.653 291 A CB -0.405 18.482 19.000 -0.187 0.000 0.801 291 A HN 0.870 nan 8.150 nan 0.000 0.455 292 E N -1.038 118.996 120.200 -0.276 0.000 2.418 292 E HA -0.076 4.283 4.350 0.014 0.000 0.197 292 E C 0.613 177.278 176.600 0.109 0.000 1.026 292 E CA 0.642 56.971 56.400 -0.119 0.000 0.862 292 E CB -0.250 29.363 29.700 -0.146 0.000 0.799 292 E HN 0.773 nan 8.360 nan 0.000 0.518 293 Y N 0.325 120.527 120.300 -0.162 0.000 2.461 293 Y HA 0.210 4.769 4.550 0.014 0.000 0.277 293 Y C 0.583 176.535 175.900 0.088 0.000 1.182 293 Y CA -0.672 57.292 58.100 -0.227 0.000 1.276 293 Y CB -0.981 36.910 38.460 -0.950 0.000 1.087 293 Y HN 0.028 nan 8.280 nan 0.000 0.519 294 Q N 1.435 121.405 119.800 0.284 0.000 2.274 294 Q HA 0.009 4.358 4.340 0.014 0.000 0.280 294 Q C 0.045 176.274 176.000 0.381 0.000 1.047 294 Q CA 0.944 56.921 55.803 0.290 0.000 0.907 294 Q CB 0.139 28.984 28.738 0.179 0.000 1.171 294 Q HN 0.405 nan 8.270 nan 0.000 0.381 295 D N 2.107 122.698 120.400 0.319 0.000 2.876 295 D HA -0.240 4.409 4.640 0.014 0.000 0.196 295 D C -0.808 175.633 176.300 0.235 0.000 1.014 295 D CA 0.605 54.773 54.000 0.279 0.000 1.012 295 D CB -1.436 39.528 40.800 0.273 0.000 1.080 295 D HN 0.500 nan 8.370 nan 0.000 0.438 296 F N 3.081 122.998 119.950 -0.055 0.000 2.434 296 F HA 0.194 4.729 4.527 0.014 0.000 0.358 296 F C 0.960 176.758 175.800 -0.003 0.000 1.136 296 F CA -0.089 57.729 58.000 -0.303 0.000 1.157 296 F CB 0.363 39.104 39.000 -0.431 0.000 1.167 296 F HN -0.186 nan 8.300 nan 0.000 0.539 297 Q N 6.582 126.147 119.800 -0.392 0.000 2.274 297 Q HA 0.163 4.511 4.340 0.014 0.000 0.280 297 Q C -0.424 175.358 176.000 -0.363 0.000 1.047 297 Q CA 0.129 55.746 55.803 -0.311 0.000 0.907 297 Q CB 0.848 29.403 28.738 -0.306 0.000 1.171 297 Q HN 0.640 nan 8.270 nan 0.000 0.381 298 L N 2.890 124.003 121.223 -0.183 0.000 2.421 298 L HA 0.404 4.752 4.340 0.014 0.000 0.263 298 L C -0.068 176.692 176.870 -0.185 0.000 1.122 298 L CA -0.743 53.996 54.840 -0.168 0.000 0.804 298 L CB 0.436 42.404 42.059 -0.151 0.000 1.150 298 L HN 0.431 nan 8.230 nan 0.000 0.457 299 L N 3.308 124.434 121.223 -0.161 0.000 2.272 299 L HA 0.526 4.875 4.340 0.014 0.000 0.289 299 L C -0.569 176.213 176.870 -0.147 0.000 1.032 299 L CA -0.116 54.645 54.840 -0.133 0.000 0.810 299 L CB 1.296 43.307 42.059 -0.079 0.000 1.205 299 L HN 0.434 nan 8.230 nan 0.000 0.422 300 I N 3.120 123.588 120.570 -0.171 0.000 2.478 300 I HA 0.195 4.373 4.170 0.014 0.000 0.287 300 I C -0.377 175.603 176.117 -0.228 0.000 1.042 300 I CA -0.454 60.689 61.300 -0.261 0.000 1.067 300 I CB 1.829 39.577 38.000 -0.419 0.000 1.233 300 I HN 0.598 nan 8.210 nan 0.000 0.431 301 D N 5.394 125.691 120.400 -0.172 0.000 2.689 301 D HA -0.191 4.458 4.640 0.014 0.000 0.237 301 D C 1.051 177.359 176.300 0.013 0.000 1.148 301 D CA 1.644 55.611 54.000 -0.054 0.000 0.656 301 D CB -0.690 40.115 40.800 0.008 0.000 1.050 301 D HN 1.144 nan 8.370 nan 0.000 0.426 302 G N -0.213 108.597 108.800 0.016 0.000 2.179 302 G HA2 -0.326 3.643 3.960 0.014 0.000 0.257 302 G HA3 -0.326 3.643 3.960 0.014 0.000 0.257 302 G C 0.083 175.104 174.900 0.202 0.000 1.010 302 G CA 0.722 45.868 45.100 0.077 0.000 0.736 302 G HN 0.643 nan 8.290 nan 0.000 0.513 303 Q N -0.788 119.086 119.800 0.124 0.000 2.372 303 Q HA 0.523 4.872 4.340 0.014 0.000 0.273 303 Q C -0.367 175.591 176.000 -0.070 0.000 1.078 303 Q CA -0.929 54.931 55.803 0.096 0.000 0.806 303 Q CB 1.979 30.746 28.738 0.049 0.000 1.332 303 Q HN 0.276 nan 8.270 nan 0.000 0.435 304 K N 1.078 121.348 120.400 -0.215 0.000 2.276 304 K HA 0.376 4.705 4.320 0.014 0.000 0.283 304 K C -1.012 175.482 176.600 -0.176 0.000 1.044 304 K CA -0.213 55.901 56.287 -0.288 0.000 0.944 304 K CB 0.648 32.880 32.500 -0.446 0.000 1.012 304 K HN 0.507 nan 8.250 nan 0.000 0.472 305 C N 3.140 122.345 119.300 -0.158 0.000 2.369 305 C HA 0.384 4.852 4.460 0.014 0.000 0.322 305 C C 0.315 175.259 174.990 -0.077 0.000 1.258 305 C CA -1.105 57.852 59.018 -0.102 0.000 1.487 305 C CB 0.692 28.369 27.740 -0.106 0.000 2.165 305 C HN 0.820 nan 8.230 nan 0.000 0.483 306 R N 1.494 121.971 120.500 -0.039 0.000 2.641 306 R HA 0.238 4.587 4.340 0.014 0.000 0.269 306 R C 0.156 176.471 176.300 0.024 0.000 1.074 306 R CA -0.148 55.949 56.100 -0.005 0.000 1.133 306 R CB 0.609 30.915 30.300 0.010 0.000 1.029 306 R HN 0.709 nan 8.270 nan 0.000 0.488 307 Q N 1.347 121.182 119.800 0.058 0.000 2.293 307 Q HA 0.256 4.604 4.340 0.014 0.000 0.251 307 Q C -1.174 174.872 176.000 0.077 0.000 0.930 307 Q CA -0.382 55.472 55.803 0.085 0.000 0.893 307 Q CB 1.322 30.143 28.738 0.139 0.000 1.215 307 Q HN 0.303 nan 8.270 nan 0.000 0.425 308 V N 3.926 123.886 119.914 0.075 0.000 2.409 308 V HA 0.623 4.751 4.120 0.014 0.000 0.291 308 V C 0.545 176.684 176.094 0.075 0.000 1.020 308 V CA 0.367 62.707 62.300 0.068 0.000 0.848 308 V CB 0.491 32.350 31.823 0.061 0.000 0.990 308 V HN 1.124 nan 8.190 nan 0.000 0.430 309 G N 5.288 114.130 108.800 0.071 0.000 2.593 309 G HA2 -0.184 3.784 3.960 0.014 0.000 0.237 309 G HA3 -0.184 3.784 3.960 0.014 0.000 0.237 309 G C -0.480 174.474 174.900 0.090 0.000 1.312 309 G CA -0.187 44.956 45.100 0.072 0.000 0.896 309 G HN 0.683 nan 8.290 nan 0.000 0.574 310 Q N -0.863 118.994 119.800 0.094 0.000 2.215 310 Q HA 0.640 4.989 4.340 0.014 0.000 0.256 310 Q C 0.174 176.262 176.000 0.147 0.000 0.972 310 Q CA -0.851 55.022 55.803 0.116 0.000 0.889 310 Q CB 1.859 30.659 28.738 0.104 0.000 1.281 310 Q HN 0.515 nan 8.270 nan 0.000 0.456 311 I N 1.883 122.569 120.570 0.193 0.000 2.436 311 I HA 0.166 4.344 4.170 0.014 0.000 0.289 311 I C 0.289 176.560 176.117 0.256 0.000 1.083 311 I CA -0.180 61.265 61.300 0.241 0.000 1.372 311 I CB 0.699 38.892 38.000 0.321 0.000 1.408 311 I HN 0.591 nan 8.210 nan 0.000 0.516 319 A N 4.018 126.859 122.820 0.034 0.000 2.362 319 A HA 0.827 5.156 4.320 0.014 0.000 0.276 319 A C -0.261 177.353 177.584 0.051 0.000 1.153 319 A CA -0.436 51.636 52.037 0.057 0.000 0.813 319 A CB 0.113 19.144 19.000 0.052 0.000 1.081 319 A HN 1.064 nan 8.150 nan 0.000 0.507 320 L N 4.575 125.862 121.223 0.106 0.000 2.343 320 L HA 0.384 4.733 4.340 0.014 0.000 0.275 320 L C -1.073 175.874 176.870 0.129 0.000 1.056 320 L CA -1.834 53.065 54.840 0.097 0.000 0.804 320 L CB 1.568 43.725 42.059 0.164 0.000 1.203 320 L HN 0.586 nan 8.230 nan 0.000 0.440 321 P HA -0.093 nan 4.420 nan 0.000 0.221 321 P C -0.335 177.053 177.300 0.146 0.000 1.150 321 P CA 1.391 64.553 63.100 0.103 0.000 0.800 321 P CB 0.117 31.878 31.700 0.102 0.000 0.787 322 H N -3.489 115.577 119.070 -0.007 0.000 2.917 322 H HA 0.472 5.036 4.556 0.014 0.000 0.269 322 H C -0.799 174.031 175.328 -0.829 0.000 1.488 322 H CA -1.119 54.701 56.048 -0.381 0.000 1.173 322 H CB 0.091 29.639 29.762 -0.357 0.000 1.868 322 H HN -0.222 nan 8.280 nan 0.000 0.600 323 E N 0.250 119.737 120.200 -1.188 0.000 2.384 323 E HA 0.210 4.568 4.350 0.014 0.000 0.266 323 E C -1.394 174.735 176.600 -0.785 0.000 1.012 323 E CA -0.118 55.506 56.400 -1.293 0.000 0.901 323 E CB 0.371 29.199 29.700 -1.454 0.000 0.967 323 E HN 0.438 nan 8.360 nan 0.000 0.435 324 Y N 4.015 124.087 120.300 -0.380 0.000 2.477 324 Y HA 0.361 4.920 4.550 0.014 0.000 0.347 324 Y C -2.030 173.772 175.900 -0.162 0.000 0.981 324 Y CA -2.062 55.906 58.100 -0.221 0.000 1.033 324 Y CB 1.973 40.310 38.460 -0.205 0.000 1.245 324 Y HN 0.540 nan 8.280 nan 0.000 0.455 325 P HA 0.321 nan 4.420 nan 0.000 0.278 325 P C -0.417 176.896 177.300 0.022 0.000 1.266 325 P CA -0.308 62.795 63.100 0.006 0.000 0.807 325 P CB 1.500 33.199 31.700 -0.001 0.000 1.094 326 I N 0.120 120.695 120.570 0.008 0.000 2.648 326 I HA 0.189 4.367 4.170 0.014 0.000 0.284 326 I C 1.617 177.744 176.117 0.016 0.000 1.153 326 I CA 1.344 62.655 61.300 0.017 0.000 1.426 326 I CB -0.294 37.727 38.000 0.035 0.000 1.381 326 I HN 0.807 nan 8.210 nan 0.000 0.571 327 G N 3.375 112.180 108.800 0.008 0.000 2.179 327 G HA2 -0.215 3.754 3.960 0.014 0.000 0.220 327 G HA3 -0.215 3.754 3.960 0.014 0.000 0.220 327 G C 0.366 175.258 174.900 -0.013 0.000 0.990 327 G CA -0.233 44.867 45.100 -0.001 0.000 0.646 327 G HN 0.554 nan 8.290 nan 0.000 0.517 328 T N 1.558 116.101 114.554 -0.018 0.000 2.853 328 T HA 0.369 4.728 4.350 0.014 0.000 0.298 328 T C 0.459 175.104 174.700 -0.091 0.000 0.978 328 T CA 0.395 62.468 62.100 -0.045 0.000 1.152 328 T CB 1.382 70.213 68.868 -0.062 0.000 0.914 328 T HN 0.446 nan 8.240 nan 0.000 0.539 329 E N 2.631 122.778 120.200 -0.088 0.000 2.414 329 E HA 0.219 4.578 4.350 0.014 0.000 0.263 329 E C -0.934 175.581 176.600 -0.141 0.000 1.000 329 E CA -0.323 56.019 56.400 -0.097 0.000 0.914 329 E CB 0.491 30.148 29.700 -0.072 0.000 0.948 329 E HN 0.299 nan 8.360 nan 0.000 0.444 330 V N 3.996 123.827 119.914 -0.138 0.000 2.540 330 V HA 0.258 4.386 4.120 0.014 0.000 0.302 330 V C -0.263 175.741 176.094 -0.150 0.000 1.035 330 V CA -0.779 61.423 62.300 -0.164 0.000 0.873 330 V CB 2.067 33.783 31.823 -0.178 0.000 0.992 330 V HN 0.704 nan 8.190 nan 0.000 0.428 331 T N 5.936 120.405 114.554 -0.141 0.000 2.756 331 T HA 0.483 4.842 4.350 0.014 0.000 0.290 331 T C 0.691 175.313 174.700 -0.131 0.000 0.985 331 T CA -0.196 61.834 62.100 -0.118 0.000 0.955 331 T CB 1.363 70.181 68.868 -0.083 0.000 0.930 331 T HN 0.378 nan 8.240 nan 0.000 0.451 332 L N 3.139 124.268 121.223 -0.156 0.000 2.221 332 L HA 0.360 4.709 4.340 0.014 0.000 0.202 332 L C 0.423 177.349 176.870 0.094 0.000 1.074 332 L CA 0.808 55.546 54.840 -0.169 0.000 0.795 332 L CB 0.182 41.913 42.059 -0.547 0.000 0.960 332 L HN 0.515 nan 8.230 nan 0.000 0.458 333 I N -0.006 120.598 120.570 0.056 0.000 2.439 333 I HA 0.658 4.837 4.170 0.014 0.000 0.285 333 I C 0.268 176.335 176.117 -0.083 0.000 1.021 333 I CA -0.164 61.171 61.300 0.059 0.000 1.091 333 I CB 0.581 38.623 38.000 0.070 0.000 1.242 333 I HN 0.254 nan 8.210 nan 0.000 0.439 334 G N 6.654 115.416 108.800 -0.064 0.000 2.325 334 G HA2 0.029 3.998 3.960 0.014 0.000 0.285 334 G HA3 0.029 3.998 3.960 0.014 0.000 0.285 334 G C -1.341 173.536 174.900 -0.038 0.000 1.303 334 G CA -1.003 44.044 45.100 -0.087 0.000 0.970 334 G HN 0.405 nan 8.290 nan 0.000 0.490 335 K N -0.338 120.037 120.400 -0.042 0.000 2.123 335 K HA 0.733 5.061 4.320 0.014 0.000 0.259 335 K C -0.560 176.027 176.600 -0.022 0.000 0.960 335 K CA -0.488 55.785 56.287 -0.023 0.000 0.872 335 K CB 1.830 34.311 32.500 -0.033 0.000 1.079 335 K HN 0.613 nan 8.250 nan 0.000 0.440 336 S N 1.168 116.867 115.700 -0.003 0.000 2.653 336 S HA 0.497 4.976 4.470 0.014 0.000 0.268 336 S C 0.038 174.641 174.600 0.005 0.000 1.153 336 S CA 0.266 58.464 58.200 -0.004 0.000 1.036 336 S CB 0.483 63.679 63.200 -0.007 0.000 1.103 336 S HN 0.991 nan 8.310 nan 0.000 0.466 337 G N 5.677 114.457 108.800 -0.033 0.000 2.561 337 G HA2 -0.339 3.629 3.960 0.014 0.000 0.289 337 G HA3 -0.339 3.629 3.960 0.014 0.000 0.289 337 G C 0.594 175.408 174.900 -0.144 0.000 1.169 337 G CA 0.753 45.807 45.100 -0.077 0.000 0.980 337 G HN 1.182 nan 8.290 nan 0.000 0.550 338 K N -0.063 120.152 120.400 -0.308 0.000 2.393 338 K HA 0.350 4.678 4.320 0.014 0.000 0.193 338 K C 0.259 176.624 176.600 -0.391 0.000 1.026 338 K CA 0.266 56.320 56.287 -0.388 0.000 1.064 338 K CB 0.238 32.435 32.500 -0.505 0.000 0.833 338 K HN 0.474 nan 8.250 nan 0.000 0.521 339 Y N 1.606 121.884 120.300 -0.035 0.000 2.453 339 Y HA 0.427 4.985 4.550 0.014 0.000 0.326 339 Y C -0.374 175.502 175.900 -0.040 0.000 1.186 339 Y CA -1.335 56.741 58.100 -0.040 0.000 1.200 339 Y CB 1.383 39.810 38.460 -0.056 0.000 1.247 339 Y HN 0.036 nan 8.280 nan 0.000 0.482 340 E N 1.157 121.454 120.200 0.161 0.000 2.304 340 E HA 0.321 4.680 4.350 0.014 0.000 0.277 340 E C -1.805 174.841 176.600 0.078 0.000 0.898 340 E CA -0.853 55.596 56.400 0.080 0.000 0.764 340 E CB 0.938 30.671 29.700 0.055 0.000 1.216 340 E HN 0.589 nan 8.360 nan 0.000 0.419 341 N N 2.624 121.365 118.700 0.069 0.000 2.457 341 N HA 0.243 4.992 4.740 0.014 0.000 0.250 341 N C -0.812 174.804 175.510 0.176 0.000 0.982 341 N CA -0.137 53.005 53.050 0.153 0.000 0.941 341 N CB 1.666 40.256 38.487 0.172 0.000 1.120 341 N HN 0.526 nan 8.380 nan 0.000 0.505 342 T N -1.312 113.371 114.554 0.215 0.000 2.952 342 T HA 0.424 4.782 4.350 0.014 0.000 0.286 342 T C 1.562 176.312 174.700 0.084 0.000 1.024 342 T CA -0.797 61.386 62.100 0.139 0.000 1.029 342 T CB 0.903 69.907 68.868 0.228 0.000 1.094 342 T HN 0.241 nan 8.240 nan 0.000 0.515 343 L N -0.210 120.974 121.223 -0.065 0.000 2.141 343 L HA -0.024 4.325 4.340 0.014 0.000 0.209 343 L C 2.330 179.107 176.870 -0.155 0.000 1.094 343 L CA 1.245 55.988 54.840 -0.161 0.000 0.763 343 L CB -0.618 41.312 42.059 -0.216 0.000 0.908 343 L HN 0.714 nan 8.230 nan 0.000 0.437 344 Y N 0.054 120.393 120.300 0.065 0.000 2.181 344 Y HA -0.252 4.306 4.550 0.014 0.000 0.288 344 Y C 2.415 178.351 175.900 0.061 0.000 1.146 344 Y CA 1.164 59.313 58.100 0.081 0.000 1.164 344 Y CB -0.564 37.950 38.460 0.089 0.000 0.982 344 Y HN 0.193 nan 8.280 nan 0.000 0.515 345 D N -0.531 120.016 120.400 0.245 0.000 2.183 345 D HA -0.105 4.543 4.640 0.014 0.000 0.203 345 D C 2.107 178.480 176.300 0.121 0.000 0.969 345 D CA 0.659 54.795 54.000 0.226 0.000 0.842 345 D CB -0.354 40.636 40.800 0.316 0.000 0.957 345 D HN 0.213 nan 8.370 nan 0.000 0.484 346 L N 0.167 121.298 121.223 -0.154 0.000 2.156 346 L HA -0.087 4.261 4.340 0.014 0.000 0.208 346 L C 2.065 178.758 176.870 -0.297 0.000 1.095 346 L CA 1.675 56.116 54.840 -0.665 0.000 0.770 346 L CB -0.598 40.872 42.059 -0.982 0.000 0.914 346 L HN 0.183 nan 8.230 nan 0.000 0.439 347 H N -0.464 118.465 119.070 -0.235 0.000 2.299 347 H HA -0.149 4.415 4.556 0.014 0.000 0.302 347 H C 1.997 177.284 175.328 -0.069 0.000 1.078 347 H CA 1.507 57.454 56.048 -0.169 0.000 1.323 347 H CB 0.264 29.932 29.762 -0.157 0.000 1.381 347 H HN 0.282 nan 8.280 nan 0.000 0.498 348 K N -0.455 119.900 120.400 -0.074 0.000 2.152 348 K HA -0.203 4.126 4.320 0.014 0.000 0.206 348 K C 2.312 178.911 176.600 -0.002 0.000 1.048 348 K CA 1.272 57.494 56.287 -0.108 0.000 0.933 348 K CB -0.223 32.259 32.500 -0.030 0.000 0.721 348 K HN 0.501 nan 8.250 nan 0.000 0.447 349 H N 0.336 119.391 119.070 -0.026 0.000 2.372 349 H HA -0.013 4.551 4.556 0.014 0.000 0.301 349 H C 1.893 177.221 175.328 -0.000 0.000 1.065 349 H CA 1.894 57.954 56.048 0.020 0.000 1.364 349 H CB 0.405 30.222 29.762 0.091 0.000 1.406 349 H HN 0.189 nan 8.280 nan 0.000 0.521 350 S N -1.448 114.311 115.700 0.098 0.000 2.492 350 S HA 0.208 4.687 4.470 0.014 0.000 0.218 350 S C 1.696 176.326 174.600 0.050 0.000 1.016 350 S CA 0.664 58.923 58.200 0.098 0.000 0.916 350 S CB 0.547 63.879 63.200 0.221 0.000 0.791 350 S HN 0.659 nan 8.310 nan 0.000 0.513 351 G N 0.606 109.455 108.800 0.082 0.000 2.157 351 G HA2 -0.214 3.754 3.960 0.014 0.000 0.248 351 G HA3 -0.214 3.754 3.960 0.014 0.000 0.248 351 G C -0.039 174.936 174.900 0.126 0.000 0.979 351 G CA 0.034 45.200 45.100 0.110 0.000 0.650 351 G HN 0.829 nan 8.290 nan 0.000 0.529 352 V N 1.680 121.636 119.914 0.070 0.000 2.350 352 V HA 0.430 4.559 4.120 0.014 0.000 0.276 352 V C -1.603 174.188 176.094 -0.505 0.000 1.028 352 V CA -1.797 60.417 62.300 -0.144 0.000 0.860 352 V CB 1.548 33.339 31.823 -0.053 0.000 0.990 352 V HN 0.061 nan 8.190 nan 0.000 0.453 353 P HA 0.095 nan 4.420 nan 0.000 0.266 353 P C -1.959 174.608 177.300 -1.221 0.000 1.193 353 P CA -0.816 61.363 63.100 -1.535 0.000 0.770 353 P CB 0.221 31.053 31.700 -1.447 0.000 0.836 354 P HA -0.208 nan 4.420 nan 0.000 0.216 354 P C 0.868 177.959 177.300 -0.348 0.000 1.154 354 P CA 1.723 64.485 63.100 -0.563 0.000 0.865 354 P CB -0.439 31.058 31.700 -0.339 0.000 0.789 355 W N -0.018 121.243 121.300 -0.065 0.000 2.425 355 W HA 0.048 4.716 4.660 0.013 0.000 0.277 355 W C 1.682 178.094 176.519 -0.177 0.000 1.231 355 W CA 0.758 58.078 57.345 -0.041 0.000 1.248 355 W CB -1.381 28.093 29.460 0.023 0.000 1.117 355 W HN -0.120 nan 8.180 nan 0.000 0.568 356 K N 0.647 120.836 120.400 -0.351 0.000 2.228 356 K HA 0.030 4.359 4.320 0.014 0.000 0.202 356 K C 1.905 178.318 176.600 -0.313 0.000 1.051 356 K CA 1.157 57.285 56.287 -0.265 0.000 0.960 356 K CB -0.227 32.107 32.500 -0.276 0.000 0.743 356 K HN 0.234 nan 8.250 nan 0.000 0.458 357 I N 1.216 121.549 120.570 -0.396 0.000 2.163 357 I HA -0.274 3.904 4.170 0.014 0.000 0.240 357 I C 2.650 178.233 176.117 -0.890 0.000 1.081 357 I CA 1.650 62.673 61.300 -0.461 0.000 1.353 357 I CB -0.618 37.119 38.000 -0.438 0.000 1.054 357 I HN 0.289 nan 8.210 nan 0.000 0.407 358 T N -1.492 112.598 114.554 -0.773 0.000 2.821 358 T HA -0.083 4.275 4.350 0.014 0.000 0.267 358 T C 1.847 176.148 174.700 -0.665 0.000 1.046 358 T CA 1.021 62.539 62.100 -0.969 0.000 1.139 358 T CB -0.860 67.616 68.868 -0.654 0.000 0.871 358 T HN 0.119 nan 8.240 nan 0.000 0.454 359 V N 2.065 121.742 119.914 -0.395 0.000 2.490 359 V HA -0.009 4.120 4.120 0.014 0.000 0.250 359 V C 3.151 179.126 176.094 -0.198 0.000 1.061 359 V CA 1.486 63.640 62.300 -0.243 0.000 1.064 359 V CB -1.251 30.459 31.823 -0.188 0.000 0.670 359 V HN 0.711 nan 8.190 nan 0.000 0.461 360 A N -1.020 121.649 122.820 -0.252 0.000 2.168 360 A HA 0.043 4.371 4.320 0.014 0.000 0.215 360 A C 0.796 178.397 177.584 0.029 0.000 1.152 360 A CA 0.274 52.235 52.037 -0.127 0.000 0.716 360 A CB -0.480 18.438 19.000 -0.135 0.000 0.794 360 A HN 0.383 nan 8.150 nan 0.000 0.465 361 F N 1.227 121.157 119.950 -0.034 0.000 2.541 361 F HA 0.219 4.754 4.527 0.014 0.000 0.378 361 F C 1.319 177.101 175.800 -0.029 0.000 1.068 361 F CA -0.848 57.144 58.000 -0.012 0.000 1.199 361 F CB -0.108 38.851 39.000 -0.069 0.000 1.091 361 F HN 0.032 nan 8.300 nan 0.000 0.555 362 S N 2.366 118.186 115.700 0.199 0.000 2.563 362 S HA -0.080 4.398 4.470 0.014 0.000 0.294 362 S C 1.116 175.752 174.600 0.060 0.000 1.279 362 S CA -0.500 57.757 58.200 0.095 0.000 1.069 362 S CB 0.061 63.304 63.200 0.072 0.000 0.828 362 S HN 0.586 nan 8.310 nan 0.000 0.497 363 D N 4.302 124.720 120.400 0.032 0.000 2.384 363 D HA -0.104 4.544 4.640 0.014 0.000 0.222 363 D C 1.516 177.820 176.300 0.006 0.000 0.976 363 D CA 0.910 54.917 54.000 0.011 0.000 0.915 363 D CB -0.053 40.746 40.800 -0.001 0.000 0.896 363 D HN 0.590 nan 8.370 nan 0.000 0.523 364 R N -0.248 120.259 120.500 0.011 0.000 2.210 364 R HA 0.227 4.576 4.340 0.014 0.000 0.203 364 R C 0.586 176.886 176.300 0.000 0.000 1.010 364 R CA -0.197 55.905 56.100 0.004 0.000 1.008 364 R CB 0.039 30.341 30.300 0.004 0.000 0.923 364 R HN 0.219 nan 8.270 nan 0.000 0.469 365 L N 2.357 123.581 121.223 0.002 0.000 2.514 365 L HA -0.008 4.340 4.340 0.014 0.000 0.280 365 L C 0.647 177.509 176.870 -0.012 0.000 1.223 365 L CA 0.136 54.968 54.840 -0.013 0.000 0.864 365 L CB 0.248 42.288 42.059 -0.031 0.000 1.118 365 L HN 0.048 nan 8.230 nan 0.000 0.494 366 K N 4.187 124.579 120.400 -0.014 0.000 2.447 366 K HA 0.137 4.466 4.320 0.014 0.000 0.281 366 K C -0.285 176.320 176.600 0.007 0.000 1.031 366 K CA 0.171 56.456 56.287 -0.004 0.000 1.019 366 K CB 0.502 32.999 32.500 -0.005 0.000 0.918 366 K HN 0.542 nan 8.250 nan 0.000 0.476 370 V N 0.000 119.999 119.914 0.142 0.000 2.409 370 V HA 0.000 4.128 4.120 0.014 0.000 0.244 370 V CA 0.000 62.351 62.300 0.084 0.000 1.235 370 V CB 0.000 31.860 31.823 0.061 0.000 1.184 370 V HN 0.000 nan 8.190 nan 0.000 0.556