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 1l9j_1_M DATA FIRST_RESID 35 DATA SEQUENCE FSTLLGWFGN AQLGPIYLGS LGVLSLFSGL MWFFTIGIWF WYQAGWNPAV DATA SEQUENCE FLRDLFFFSL EPPAPEYGLS FAAPLKEGGL WLIASFFMFV AVWSWWGRTY DATA SEQUENCE LRAQALGMGK HTAWAFLSAI WLWMVLGFIR PILMGSWSEA VPYGIFSHLD DATA SEQUENCE WTNNFSLVHG NLFYNPFHGL SIAFLYGSAL LFAMHGATIL AVSRFGGERE DATA SEQUENCE LEQIADRGTA AERAALFWRW TMGFNATMEG IHRWAIWMAV LVTLTGGIGI DATA SEQUENCE LLSGTVVDNW YVWGQNH 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 35 F HA 0.000 nan 4.527 nan 0.000 0.279 35 F C 0.000 175.814 175.800 0.024 0.000 0.967 35 F CA 0.000 58.007 58.000 0.012 0.000 1.383 35 F CB 0.000 39.000 39.000 0.001 0.000 1.145 36 S N -0.782 115.173 115.700 0.424 0.000 2.492 36 S HA 0.029 4.499 4.470 0.000 0.000 0.218 36 S C 1.445 176.162 174.600 0.196 0.000 1.016 36 S CA 0.925 59.268 58.200 0.239 0.000 0.916 36 S CB -0.312 62.956 63.200 0.113 0.000 0.791 36 S HN 0.762 nan 8.310 nan 0.000 0.513 37 T N 3.214 117.773 114.554 0.008 0.000 2.653 37 T HA -0.147 4.203 4.350 0.000 0.000 0.268 37 T C 1.717 176.482 174.700 0.108 0.000 1.035 37 T CA 1.374 63.366 62.100 -0.180 0.000 1.154 37 T CB -0.451 67.921 68.868 -0.828 0.000 0.862 37 T HN 0.181 nan 8.240 nan 0.000 0.441 38 L N 0.769 122.238 121.223 0.410 0.000 2.017 38 L HA 0.061 4.401 4.340 0.000 0.000 0.208 38 L C 2.210 179.218 176.870 0.230 0.000 1.073 38 L CA 1.446 56.445 54.840 0.265 0.000 0.745 38 L CB -0.868 41.331 42.059 0.235 0.000 0.894 38 L HN 0.203 nan 8.230 nan 0.000 0.432 39 L N -0.305 121.088 121.223 0.284 0.000 2.079 39 L HA -0.054 4.286 4.340 0.000 0.000 0.210 39 L C 2.255 179.267 176.870 0.237 0.000 1.081 39 L CA 2.059 57.075 54.840 0.293 0.000 0.752 39 L CB -1.287 40.900 42.059 0.214 0.000 0.896 39 L HN 0.313 nan 8.230 nan 0.000 0.433 40 G N -1.644 107.264 108.800 0.180 0.000 2.422 40 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 40 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 40 G C 1.276 176.268 174.900 0.154 0.000 1.140 40 G CA 0.611 45.788 45.100 0.129 0.000 0.775 40 G HN 0.600 nan 8.290 nan 0.000 0.545 41 W N 0.841 122.133 121.300 -0.012 0.000 2.380 41 W HA 0.109 4.769 4.660 0.000 0.000 0.317 41 W C 2.330 178.870 176.519 0.034 0.000 1.196 41 W CA 1.227 58.538 57.345 -0.058 0.000 1.307 41 W CB -0.618 28.721 29.460 -0.202 0.000 1.157 41 W HN 0.142 nan 8.180 nan 0.000 0.483 42 F N 0.728 120.778 119.950 0.167 0.000 2.065 42 F HA -0.214 4.313 4.527 0.000 0.000 0.298 42 F C 2.662 178.407 175.800 -0.092 0.000 1.112 42 F CA 1.223 59.207 58.000 -0.027 0.000 1.212 42 F CB -1.136 37.944 39.000 0.133 0.000 0.975 42 F HN 0.043 nan 8.300 nan 0.000 0.476 43 G N -0.303 108.619 108.800 0.203 0.000 2.562 43 G HA2 -0.344 3.616 3.960 0.000 0.000 0.223 43 G HA3 -0.344 3.616 3.960 0.000 0.000 0.223 43 G C 0.985 175.953 174.900 0.113 0.000 1.102 43 G CA 1.576 46.737 45.100 0.103 0.000 0.742 43 G HN 0.365 nan 8.290 nan 0.000 0.587 44 N N 0.243 118.985 118.700 0.071 0.000 2.270 44 N HA 0.417 5.157 4.740 0.000 0.000 0.198 44 N C 0.774 176.232 175.510 -0.086 0.000 1.117 44 N CA 0.318 53.459 53.050 0.151 0.000 0.845 44 N CB 0.474 38.993 38.487 0.053 0.000 0.980 44 N HN 0.378 nan 8.380 nan 0.000 0.486 45 A N 0.532 123.272 122.820 -0.133 0.000 2.531 45 A HA 0.174 4.494 4.320 0.000 0.000 0.236 45 A C 0.305 177.771 177.584 -0.197 0.000 1.062 45 A CA 0.545 52.459 52.037 -0.205 0.000 0.760 45 A CB 0.270 19.195 19.000 -0.124 0.000 0.995 45 A HN 0.283 nan 8.150 nan 0.000 0.501 46 Q N 0.027 119.688 119.800 -0.232 0.000 2.626 46 Q HA 0.640 4.980 4.340 0.000 0.000 0.300 46 Q C -1.429 174.475 176.000 -0.160 0.000 0.988 46 Q CA -0.798 54.855 55.803 -0.250 0.000 0.761 46 Q CB 2.012 30.495 28.738 -0.424 0.000 1.494 46 Q HN 0.620 nan 8.270 nan 0.000 0.439 47 L N 1.655 122.795 121.223 -0.139 0.000 2.574 47 L HA 0.456 4.796 4.340 0.000 0.000 0.258 47 L C 0.137 176.952 176.870 -0.091 0.000 1.520 47 L CA 0.015 54.802 54.840 -0.088 0.000 0.775 47 L CB 0.626 42.656 42.059 -0.048 0.000 1.028 47 L HN 0.982 nan 8.230 nan 0.000 0.516 48 G N 1.950 110.681 108.800 -0.115 0.000 2.662 48 G HA2 -0.201 3.759 3.960 0.000 0.000 0.236 48 G HA3 -0.201 3.759 3.960 0.000 0.000 0.236 48 G C -2.171 172.648 174.900 -0.135 0.000 1.212 48 G CA 0.003 45.042 45.100 -0.102 0.000 0.968 48 G HN 0.307 nan 8.290 nan 0.000 0.576 49 P HA 0.346 nan 4.420 nan 0.000 0.253 49 P C -0.093 177.163 177.300 -0.073 0.000 1.459 49 P CA 0.670 63.718 63.100 -0.086 0.000 0.908 49 P CB -0.512 31.164 31.700 -0.041 0.000 1.470 50 I N -3.503 116.997 120.570 -0.116 0.000 2.533 50 I HA 0.481 4.651 4.170 0.000 0.000 0.290 50 I C -0.998 175.043 176.117 -0.126 0.000 1.056 50 I CA -1.756 59.512 61.300 -0.054 0.000 1.057 50 I CB 1.225 39.212 38.000 -0.023 0.000 1.240 50 I HN -0.312 nan 8.210 nan 0.000 0.423 51 Y N 5.197 125.447 120.300 -0.083 0.000 2.319 51 Y HA 0.379 4.929 4.550 0.000 0.000 0.328 51 Y C 0.802 176.633 175.900 -0.115 0.000 1.133 51 Y CA -0.223 57.818 58.100 -0.098 0.000 1.265 51 Y CB 1.561 39.961 38.460 -0.100 0.000 1.218 51 Y HN 0.688 nan 8.280 nan 0.000 0.508 52 L N 2.442 123.665 121.223 -0.000 0.000 2.529 52 L HA 0.352 4.692 4.340 0.000 0.000 0.223 52 L C 1.065 177.889 176.870 -0.078 0.000 1.113 52 L CA 1.019 55.826 54.840 -0.055 0.000 0.861 52 L CB -0.669 41.358 42.059 -0.054 0.000 1.012 52 L HN 0.922 nan 8.230 nan 0.000 0.461 53 G N -1.235 107.550 108.800 -0.026 0.000 2.939 53 G HA2 -0.320 3.640 3.960 0.000 0.000 0.278 53 G HA3 -0.320 3.640 3.960 0.000 0.000 0.278 53 G C 0.709 175.568 174.900 -0.070 0.000 1.487 53 G CA 0.049 45.121 45.100 -0.045 0.000 0.935 53 G HN 0.273 nan 8.290 nan 0.000 0.553 54 S N -0.099 115.566 115.700 -0.058 0.000 2.343 54 S HA -0.094 4.376 4.470 0.000 0.000 0.219 54 S C 2.585 177.086 174.600 -0.164 0.000 1.033 54 S CA 1.553 59.676 58.200 -0.128 0.000 1.014 54 S CB -0.275 62.902 63.200 -0.038 0.000 0.915 54 S HN 0.541 nan 8.310 nan 0.000 0.435 55 L N 1.690 122.849 121.223 -0.107 0.000 2.013 55 L HA -0.120 4.220 4.340 0.000 0.000 0.212 55 L C 2.831 179.657 176.870 -0.074 0.000 1.073 55 L CA 2.142 56.936 54.840 -0.077 0.000 0.753 55 L CB -2.445 39.567 42.059 -0.077 0.000 0.890 55 L HN 0.474 nan 8.230 nan 0.000 0.432 56 G N -0.423 108.299 108.800 -0.130 0.000 2.550 56 G HA2 -0.252 3.708 3.960 0.000 0.000 0.222 56 G HA3 -0.252 3.708 3.960 0.000 0.000 0.222 56 G C 1.737 176.632 174.900 -0.008 0.000 1.113 56 G CA 1.316 46.353 45.100 -0.104 0.000 0.748 56 G HN 0.311 nan 8.290 nan 0.000 0.585 57 V N 0.302 120.175 119.914 -0.067 0.000 2.283 57 V HA -0.048 4.072 4.120 0.000 0.000 0.243 57 V C 2.598 178.716 176.094 0.040 0.000 1.039 57 V CA 1.446 63.712 62.300 -0.057 0.000 1.016 57 V CB -0.459 31.221 31.823 -0.237 0.000 0.650 57 V HN 0.344 nan 8.190 nan 0.000 0.449 58 L N 0.017 121.247 121.223 0.011 0.000 2.127 58 L HA -0.131 4.209 4.340 0.000 0.000 0.211 58 L C 2.561 179.529 176.870 0.164 0.000 1.089 58 L CA 2.195 57.111 54.840 0.127 0.000 0.757 58 L CB -0.711 41.394 42.059 0.076 0.000 0.899 58 L HN 0.339 nan 8.230 nan 0.000 0.434 59 S N -0.883 114.898 115.700 0.135 0.000 2.349 59 S HA -0.172 4.298 4.470 0.000 0.000 0.216 59 S C 2.010 176.707 174.600 0.161 0.000 1.033 59 S CA 1.689 59.998 58.200 0.183 0.000 1.021 59 S CB -0.458 62.932 63.200 0.317 0.000 0.968 59 S HN 0.458 nan 8.310 nan 0.000 0.426 60 L N 0.282 121.611 121.223 0.176 0.000 2.013 60 L HA -0.133 4.207 4.340 0.000 0.000 0.212 60 L C 2.401 179.345 176.870 0.122 0.000 1.073 60 L CA 1.995 56.912 54.840 0.128 0.000 0.753 60 L CB -0.711 41.422 42.059 0.123 0.000 0.890 60 L HN 0.404 nan 8.230 nan 0.000 0.432 61 F N 0.349 120.306 119.950 0.012 0.000 2.043 61 F HA -0.305 4.222 4.527 0.000 0.000 0.297 61 F C 2.861 178.654 175.800 -0.012 0.000 1.121 61 F CA 1.949 59.944 58.000 -0.009 0.000 1.199 61 F CB -0.763 38.235 39.000 -0.003 0.000 0.968 61 F HN -0.051 nan 8.300 nan 0.000 0.478 62 S N -0.020 115.571 115.700 -0.183 0.000 2.383 62 S HA -0.127 4.343 4.470 0.000 0.000 0.229 62 S C 2.315 176.828 174.600 -0.146 0.000 1.030 62 S CA 1.333 59.400 58.200 -0.222 0.000 1.002 62 S CB -1.259 61.966 63.200 0.042 0.000 0.829 62 S HN 0.646 nan 8.310 nan 0.000 0.467 63 G N 1.548 110.323 108.800 -0.042 0.000 2.459 63 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 63 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 63 G C 1.360 176.309 174.900 0.082 0.000 1.183 63 G CA 0.941 46.072 45.100 0.052 0.000 0.776 63 G HN 0.518 nan 8.290 nan 0.000 0.552 64 L N 0.082 121.283 121.223 -0.037 0.000 2.079 64 L HA -0.107 4.234 4.340 0.000 0.000 0.210 64 L C 3.065 179.879 176.870 -0.093 0.000 1.081 64 L CA 0.704 55.534 54.840 -0.017 0.000 0.752 64 L CB -0.361 41.670 42.059 -0.045 0.000 0.896 64 L HN 0.160 nan 8.230 nan 0.000 0.433 65 M N -1.482 117.854 119.600 -0.441 0.000 2.159 65 M HA -0.229 4.251 4.480 0.000 0.000 0.263 65 M C 2.065 178.051 176.300 -0.523 0.000 1.063 65 M CA 1.632 56.435 55.300 -0.828 0.000 1.110 65 M CB -1.272 30.186 32.600 -1.903 0.000 1.374 65 M HN 0.451 nan 8.290 nan 0.000 0.411 66 W N 0.514 121.582 121.300 -0.386 0.000 2.378 66 W HA -0.220 4.440 4.660 0.000 0.000 0.313 66 W C 2.259 178.721 176.519 -0.095 0.000 1.197 66 W CA 1.190 58.462 57.345 -0.122 0.000 1.304 66 W CB -1.002 28.433 29.460 -0.042 0.000 1.148 66 W HN 0.161 nan 8.180 nan 0.000 0.494 67 F N 0.047 119.832 119.950 -0.275 0.000 2.126 67 F HA -0.212 4.315 4.527 0.000 0.000 0.299 67 F C 2.335 177.956 175.800 -0.298 0.000 1.096 67 F CA 2.202 59.943 58.000 -0.432 0.000 1.255 67 F CB -1.188 37.709 39.000 -0.171 0.000 0.997 67 F HN -0.037 nan 8.300 nan 0.000 0.479 68 F N 0.665 120.509 119.950 -0.178 0.000 2.134 68 F HA -0.208 4.319 4.527 0.000 0.000 0.299 68 F C 2.395 178.060 175.800 -0.225 0.000 1.097 68 F CA 2.212 60.103 58.000 -0.181 0.000 1.264 68 F CB -0.944 37.964 39.000 -0.153 0.000 1.001 68 F HN -0.115 nan 8.300 nan 0.000 0.479 69 T N 1.460 115.936 114.554 -0.130 0.000 2.674 69 T HA -0.191 4.159 4.350 0.000 0.000 0.265 69 T C 2.112 176.641 174.700 -0.285 0.000 1.039 69 T CA 2.100 64.117 62.100 -0.138 0.000 1.150 69 T CB -0.531 68.330 68.868 -0.012 0.000 0.864 69 T HN 0.256 nan 8.240 nan 0.000 0.427 70 I N 1.279 121.524 120.570 -0.541 0.000 2.142 70 I HA -0.098 4.072 4.170 0.000 0.000 0.240 70 I C 2.963 178.690 176.117 -0.649 0.000 1.078 70 I CA 1.359 62.271 61.300 -0.647 0.000 1.343 70 I CB -1.125 36.250 38.000 -1.041 0.000 1.046 70 I HN 0.316 nan 8.210 nan 0.000 0.405 71 G N 1.595 109.943 108.800 -0.753 0.000 2.586 71 G HA2 -0.351 3.609 3.960 0.000 0.000 0.218 71 G HA3 -0.351 3.609 3.960 0.000 0.000 0.218 71 G C 1.669 176.481 174.900 -0.147 0.000 1.216 71 G CA 1.375 46.171 45.100 -0.507 0.000 0.786 71 G HN 0.355 nan 8.290 nan 0.000 0.583 72 I N -0.159 120.236 120.570 -0.292 0.000 2.087 72 I HA -0.237 3.933 4.170 0.000 0.000 0.240 72 I C 2.424 178.545 176.117 0.007 0.000 1.054 72 I CA 2.048 63.244 61.300 -0.172 0.000 1.311 72 I CB -0.380 37.433 38.000 -0.312 0.000 1.024 72 I HN 0.511 nan 8.210 nan 0.000 0.402 73 W N 0.522 121.768 121.300 -0.090 0.000 2.302 73 W HA -0.353 4.307 4.660 0.000 0.000 0.320 73 W C 2.317 178.888 176.519 0.086 0.000 1.241 73 W CA 1.977 59.355 57.345 0.054 0.000 1.264 73 W CB -0.768 28.752 29.460 0.099 0.000 1.154 73 W HN 0.202 nan 8.180 nan 0.000 0.483 74 F N -0.257 119.537 119.950 -0.260 0.000 2.087 74 F HA -0.228 4.299 4.527 0.000 0.000 0.299 74 F C 2.166 177.377 175.800 -0.982 0.000 1.100 74 F CA 1.744 59.330 58.000 -0.690 0.000 1.226 74 F CB -1.813 36.912 39.000 -0.458 0.000 0.983 74 F HN -0.038 nan 8.300 nan 0.000 0.479 75 W N -1.222 119.801 121.300 -0.462 0.000 2.338 75 W HA -0.257 4.403 4.660 0.000 0.000 0.304 75 W C 2.630 178.385 176.519 -1.273 0.000 1.212 75 W CA 1.821 58.737 57.345 -0.716 0.000 1.264 75 W CB -1.325 27.748 29.460 -0.645 0.000 1.142 75 W HN 0.121 nan 8.180 nan 0.000 0.512 76 Y N 1.270 120.839 120.300 -1.218 0.000 2.165 76 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 76 Y C 2.190 177.513 175.900 -0.963 0.000 1.155 76 Y CA 2.193 59.531 58.100 -1.270 0.000 1.164 76 Y CB -0.852 37.137 38.460 -0.784 0.000 0.978 76 Y HN 0.068 nan 8.280 nan 0.000 0.513 77 Q N -0.553 118.474 119.800 -1.288 0.000 2.297 77 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 77 Q C 2.272 177.828 176.000 -0.739 0.000 0.962 77 Q CA 0.884 56.040 55.803 -1.079 0.000 0.879 77 Q CB -0.155 28.071 28.738 -0.853 0.000 0.947 77 Q HN 0.624 nan 8.270 nan 0.000 0.462 78 A N 0.017 122.335 122.820 -0.837 0.000 2.123 78 A HA 0.223 4.543 4.320 0.000 0.000 0.214 78 A C 1.476 178.857 177.584 -0.338 0.000 1.152 78 A CA 0.927 52.667 52.037 -0.494 0.000 0.728 78 A CB -0.138 18.530 19.000 -0.553 0.000 0.814 78 A HN 0.427 nan 8.150 nan 0.000 0.464 79 G N -3.161 105.340 108.800 -0.499 0.000 2.149 79 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 79 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 79 G C 0.269 175.177 174.900 0.013 0.000 1.018 79 G CA 0.178 45.114 45.100 -0.272 0.000 0.728 79 G HN 1.004 nan 8.290 nan 0.000 0.508 80 W N -1.845 119.512 121.300 0.095 0.000 2.612 80 W HA -0.224 4.436 4.660 0.000 0.000 0.266 80 W C 0.819 177.510 176.519 0.287 0.000 1.034 80 W CA 0.538 58.035 57.345 0.254 0.000 0.531 80 W CB -1.679 27.838 29.460 0.096 0.000 2.052 80 W HN 0.641 nan 8.180 nan 0.000 1.427 81 N N 2.059 120.939 118.700 0.300 0.000 2.406 81 N HA 0.112 4.852 4.740 0.000 0.000 0.251 81 N C -0.469 175.160 175.510 0.199 0.000 1.069 81 N CA -1.336 51.846 53.050 0.220 0.000 0.947 81 N CB 1.193 39.740 38.487 0.100 0.000 1.111 81 N HN -0.117 nan 8.380 nan 0.000 0.497 82 P HA -0.193 nan 4.420 nan 0.000 0.216 82 P C 0.952 178.309 177.300 0.096 0.000 1.150 82 P CA 1.278 64.515 63.100 0.228 0.000 0.843 82 P CB 0.240 32.122 31.700 0.303 0.000 0.787 83 A N 0.039 122.904 122.820 0.075 0.000 1.883 83 A HA -0.129 4.191 4.320 0.000 0.000 0.217 83 A C 2.524 180.097 177.584 -0.019 0.000 1.186 83 A CA 2.169 54.221 52.037 0.024 0.000 0.624 83 A CB -1.632 17.377 19.000 0.015 0.000 0.822 83 A HN 0.104 nan 8.150 nan 0.000 0.444 84 V N -1.217 118.685 119.914 -0.019 0.000 2.427 84 V HA -0.206 3.914 4.120 0.000 0.000 0.248 84 V C 2.243 178.319 176.094 -0.030 0.000 1.051 84 V CA 1.877 64.146 62.300 -0.053 0.000 1.048 84 V CB -1.027 30.770 31.823 -0.043 0.000 0.666 84 V HN 0.617 nan 8.190 nan 0.000 0.456 85 F N 0.508 120.304 119.950 -0.257 0.000 2.069 85 F HA -0.210 4.317 4.527 0.000 0.000 0.298 85 F C 2.103 177.785 175.800 -0.197 0.000 1.113 85 F CA 1.820 59.589 58.000 -0.386 0.000 1.214 85 F CB -0.246 38.106 39.000 -1.080 0.000 0.978 85 F HN 0.007 nan 8.300 nan 0.000 0.474 86 L N 0.404 121.589 121.223 -0.064 0.000 2.191 86 L HA -0.197 4.143 4.340 0.000 0.000 0.212 86 L C 2.607 179.292 176.870 -0.309 0.000 1.103 86 L CA 1.713 56.457 54.840 -0.161 0.000 0.769 86 L CB -0.501 41.546 42.059 -0.020 0.000 0.908 86 L HN 0.288 nan 8.230 nan 0.000 0.438 87 R N -1.151 119.170 120.500 -0.298 0.000 2.173 87 R HA -0.039 4.301 4.340 0.000 0.000 0.208 87 R C 0.598 176.532 176.300 -0.610 0.000 1.035 87 R CA 1.099 56.972 56.100 -0.378 0.000 1.004 87 R CB -0.023 30.103 30.300 -0.290 0.000 0.917 87 R HN 0.159 nan 8.270 nan 0.000 0.462 88 D N 0.614 120.582 120.400 -0.720 0.000 2.462 88 D HA 0.017 4.657 4.640 0.000 0.000 0.221 88 D C 1.186 176.582 176.300 -1.506 0.000 1.173 88 D CA -0.163 53.127 54.000 -1.183 0.000 0.831 88 D CB 0.702 40.763 40.800 -1.231 0.000 1.001 88 D HN 0.110 nan 8.370 nan 0.000 0.499 89 L N 0.090 120.748 121.223 -0.942 0.000 2.081 89 L HA -0.173 4.167 4.340 0.000 0.000 0.212 89 L C 1.197 177.796 176.870 -0.451 0.000 1.080 89 L CA 1.780 56.200 54.840 -0.700 0.000 0.754 89 L CB -0.453 41.151 42.059 -0.759 0.000 0.893 89 L HN -0.073 nan 8.230 nan 0.000 0.433 90 F N -2.184 117.492 119.950 -0.457 0.000 2.765 90 F HA 0.120 4.647 4.527 0.000 0.000 0.302 90 F C 1.553 177.026 175.800 -0.545 0.000 1.111 90 F CA -0.062 57.604 58.000 -0.557 0.000 1.359 90 F CB -0.662 37.679 39.000 -1.097 0.000 1.097 90 F HN 0.013 nan 8.300 nan 0.000 0.577 91 F N -1.524 118.018 119.950 -0.681 0.000 2.714 91 F HA 0.202 4.729 4.527 0.000 0.000 0.294 91 F C 0.678 176.170 175.800 -0.515 0.000 1.120 91 F CA -0.876 56.820 58.000 -0.506 0.000 1.398 91 F CB -0.826 37.851 39.000 -0.539 0.000 1.120 91 F HN -0.333 nan 8.300 nan 0.000 0.589 92 F N 0.506 120.221 119.950 -0.392 0.000 2.518 92 F HA 0.349 4.876 4.527 0.000 0.000 0.359 92 F C 0.805 176.303 175.800 -0.505 0.000 1.118 92 F CA -0.538 57.008 58.000 -0.758 0.000 1.287 92 F CB 0.413 38.301 39.000 -1.853 0.000 1.132 92 F HN -0.328 nan 8.300 nan 0.000 0.587 93 S N 3.980 119.768 115.700 0.147 0.000 2.614 93 S HA 0.403 4.873 4.470 0.000 0.000 0.275 93 S C -1.133 173.790 174.600 0.539 0.000 1.161 93 S CA -0.795 57.628 58.200 0.373 0.000 0.969 93 S CB 0.723 64.083 63.200 0.266 0.000 1.059 93 S HN 0.686 nan 8.310 nan 0.000 0.482 94 L N 4.971 126.512 121.223 0.529 0.000 2.358 94 L HA 0.421 4.761 4.340 0.000 0.000 0.274 94 L C -0.020 177.024 176.870 0.290 0.000 1.136 94 L CA -0.388 54.550 54.840 0.162 0.000 0.970 94 L CB -0.004 42.153 42.059 0.163 0.000 1.314 94 L HN 0.682 nan 8.230 nan 0.000 0.427 95 E N 4.311 124.597 120.200 0.144 0.000 2.404 95 E HA 0.219 4.569 4.350 0.000 0.000 0.261 95 E C -2.226 174.294 176.600 -0.134 0.000 1.074 95 E CA -1.752 54.689 56.400 0.068 0.000 0.917 95 E CB 0.304 30.034 29.700 0.050 0.000 0.965 95 E HN 0.399 nan 8.360 nan 0.000 0.433 96 P HA 0.220 nan 4.420 nan 0.000 0.277 96 P C -2.418 174.579 177.300 -0.504 0.000 1.271 96 P CA -1.194 61.136 63.100 -1.284 0.000 0.795 96 P CB -0.228 30.565 31.700 -1.511 0.000 1.101 97 P HA 0.091 nan 4.420 nan 0.000 0.271 97 P C -0.561 176.747 177.300 0.012 0.000 1.233 97 P CA 0.191 63.227 63.100 -0.107 0.000 0.789 97 P CB 0.090 31.790 31.700 -0.001 0.000 0.951 98 A N 3.325 126.251 122.820 0.177 0.000 2.313 98 A HA 0.295 4.615 4.320 0.000 0.000 0.261 98 A C -1.259 176.414 177.584 0.147 0.000 1.090 98 A CA -0.921 51.215 52.037 0.165 0.000 0.807 98 A CB -0.875 18.254 19.000 0.215 0.000 1.055 98 A HN 0.454 nan 8.150 nan 0.000 0.492 99 P HA -0.205 nan 4.420 nan 0.000 0.220 99 P C 0.883 178.194 177.300 0.019 0.000 1.148 99 P CA 1.576 64.698 63.100 0.035 0.000 0.803 99 P CB 0.041 31.746 31.700 0.009 0.000 0.782 100 E N -0.499 119.698 120.200 -0.005 0.000 2.150 100 E HA -0.193 4.157 4.350 0.000 0.000 0.193 100 E C 1.362 177.882 176.600 -0.135 0.000 0.985 100 E CA 1.012 57.352 56.400 -0.100 0.000 0.814 100 E CB -1.188 28.404 29.700 -0.180 0.000 0.752 100 E HN 0.274 nan 8.360 nan 0.000 0.466 101 Y N 1.839 122.162 120.300 0.038 0.000 2.632 101 Y HA 0.081 4.631 4.550 0.000 0.000 0.301 101 Y C 1.940 177.887 175.900 0.078 0.000 1.172 101 Y CA 0.586 58.726 58.100 0.067 0.000 1.328 101 Y CB -0.299 38.221 38.460 0.099 0.000 1.016 101 Y HN 0.277 nan 8.280 nan 0.000 0.529 102 G N 0.787 109.665 108.800 0.130 0.000 2.690 102 G HA2 -0.365 3.595 3.960 0.000 0.000 0.334 102 G HA3 -0.365 3.595 3.960 0.000 0.000 0.334 102 G C 0.701 175.617 174.900 0.026 0.000 1.250 102 G CA 0.968 46.090 45.100 0.037 0.000 0.994 102 G HN 0.316 nan 8.290 nan 0.000 0.549 103 L N 1.752 122.962 121.223 -0.022 0.000 3.014 103 L HA 0.380 4.720 4.340 0.000 0.000 0.263 103 L C 1.393 178.434 176.870 0.284 0.000 1.207 103 L CA 0.429 55.228 54.840 -0.070 0.000 1.017 103 L CB 0.357 42.227 42.059 -0.315 0.000 1.360 103 L HN 0.636 nan 8.230 nan 0.000 0.560 104 S N -1.066 114.768 115.700 0.225 0.000 2.652 104 S HA 0.376 4.846 4.470 0.000 0.000 0.270 104 S C 0.174 174.888 174.600 0.189 0.000 1.243 104 S CA -0.401 57.819 58.200 0.032 0.000 0.999 104 S CB 0.876 64.124 63.200 0.079 0.000 0.973 104 S HN 0.110 nan 8.310 nan 0.000 0.544 105 F N 0.133 120.162 119.950 0.131 0.000 2.668 105 F HA 0.493 5.020 4.527 0.000 0.000 0.297 105 F C 1.813 177.604 175.800 -0.014 0.000 1.124 105 F CA -0.997 57.007 58.000 0.008 0.000 1.353 105 F CB -1.141 37.841 39.000 -0.031 0.000 0.992 105 F HN 0.760 nan 8.300 nan 0.000 0.524 106 A N 0.313 123.238 122.820 0.175 0.000 2.067 106 A HA 0.357 4.677 4.320 0.000 0.000 0.217 106 A C 1.709 179.287 177.584 -0.010 0.000 1.156 106 A CA 0.544 52.656 52.037 0.126 0.000 0.683 106 A CB -0.747 18.372 19.000 0.199 0.000 0.808 106 A HN 0.190 nan 8.150 nan 0.000 0.455 107 A N 1.866 124.526 122.820 -0.267 0.000 2.580 107 A HA 0.386 4.706 4.320 0.000 0.000 0.244 107 A C -1.810 175.564 177.584 -0.350 0.000 1.045 107 A CA -0.543 50.999 52.037 -0.825 0.000 0.761 107 A CB -0.480 18.029 19.000 -0.818 0.000 0.962 107 A HN 0.402 nan 8.150 nan 0.000 0.512 108 P HA 0.051 nan 4.420 nan 0.000 0.270 108 P C 1.039 178.288 177.300 -0.085 0.000 1.223 108 P CA -0.293 62.754 63.100 -0.089 0.000 0.785 108 P CB 0.599 32.293 31.700 -0.010 0.000 0.923 109 L N 1.542 122.743 121.223 -0.037 0.000 1.978 109 L HA -0.222 4.118 4.340 0.000 0.000 0.218 109 L C 2.154 179.005 176.870 -0.032 0.000 1.075 109 L CA 2.018 56.840 54.840 -0.029 0.000 0.767 109 L CB -0.755 41.308 42.059 0.008 0.000 0.890 109 L HN 0.431 nan 8.230 nan 0.000 0.434 110 K N 0.178 120.602 120.400 0.040 0.000 2.611 110 K HA -0.031 4.289 4.320 0.000 0.000 0.193 110 K C -0.065 176.591 176.600 0.093 0.000 1.026 110 K CA 0.515 56.894 56.287 0.152 0.000 1.063 110 K CB -0.033 32.598 32.500 0.218 0.000 0.839 110 K HN 0.434 nan 8.250 nan 0.000 0.505 111 E N -0.710 119.473 120.200 -0.028 0.000 3.956 111 E HA 0.117 4.467 4.350 0.000 0.000 0.177 111 E C 0.242 176.762 176.600 -0.133 0.000 1.028 111 E CA -0.190 56.189 56.400 -0.035 0.000 1.463 111 E CB 1.317 31.039 29.700 0.036 0.000 1.145 111 E HN 0.321 nan 8.360 nan 0.000 0.423 112 G N -0.202 108.508 108.800 -0.150 0.000 2.705 112 G HA2 -0.218 3.742 3.960 0.000 0.000 0.193 112 G HA3 -0.218 3.742 3.960 0.000 0.000 0.193 112 G C 1.021 175.883 174.900 -0.064 0.000 1.015 112 G CA -0.064 44.960 45.100 -0.127 0.000 0.743 112 G HN 0.399 nan 8.290 nan 0.000 0.476 113 G N 1.249 109.986 108.800 -0.105 0.000 2.453 113 G HA2 0.004 3.964 3.960 0.000 0.000 0.215 113 G HA3 0.004 3.964 3.960 0.000 0.000 0.215 113 G C 1.864 176.729 174.900 -0.058 0.000 1.201 113 G CA 1.288 46.340 45.100 -0.081 0.000 0.784 113 G HN 0.593 nan 8.290 nan 0.000 0.545 114 L N -1.141 120.039 121.223 -0.072 0.000 2.081 114 L HA -0.156 4.184 4.340 0.000 0.000 0.212 114 L C 2.606 179.441 176.870 -0.059 0.000 1.080 114 L CA 1.569 56.369 54.840 -0.068 0.000 0.754 114 L CB -0.392 41.589 42.059 -0.129 0.000 0.893 114 L HN 0.478 nan 8.230 nan 0.000 0.433 115 W N 0.818 122.007 121.300 -0.185 0.000 2.315 115 W HA -0.258 4.402 4.660 0.000 0.000 0.323 115 W C 2.361 178.844 176.519 -0.061 0.000 1.233 115 W CA 1.800 59.097 57.345 -0.079 0.000 1.267 115 W CB -0.317 29.084 29.460 -0.098 0.000 1.160 115 W HN -0.046 nan 8.180 nan 0.000 0.474 116 L N 0.051 121.309 121.223 0.057 0.000 2.012 116 L HA -0.285 4.055 4.340 0.000 0.000 0.210 116 L C 2.489 179.184 176.870 -0.292 0.000 1.073 116 L CA 1.747 56.448 54.840 -0.231 0.000 0.748 116 L CB -1.096 40.784 42.059 -0.299 0.000 0.891 116 L HN 0.062 nan 8.230 nan 0.000 0.431 117 I N -0.059 120.390 120.570 -0.201 0.000 2.118 117 I HA -0.351 3.819 4.170 0.000 0.000 0.241 117 I C 2.888 178.994 176.117 -0.018 0.000 1.070 117 I CA 1.332 62.540 61.300 -0.153 0.000 1.327 117 I CB -0.650 37.333 38.000 -0.029 0.000 1.034 117 I HN 0.254 nan 8.210 nan 0.000 0.405 118 A N 0.638 123.472 122.820 0.024 0.000 1.869 118 A HA -0.278 4.042 4.320 0.000 0.000 0.218 118 A C 2.499 180.202 177.584 0.199 0.000 1.203 118 A CA 2.715 54.837 52.037 0.141 0.000 0.638 118 A CB -1.098 17.728 19.000 -0.291 0.000 0.831 118 A HN 0.440 nan 8.150 nan 0.000 0.450 119 S N -1.019 114.612 115.700 -0.114 0.000 2.374 119 S HA -0.217 4.253 4.470 0.000 0.000 0.227 119 S C 1.648 176.349 174.600 0.169 0.000 1.037 119 S CA 1.673 59.854 58.200 -0.032 0.000 1.024 119 S CB -0.624 62.264 63.200 -0.520 0.000 0.861 119 S HN 0.639 nan 8.310 nan 0.000 0.456 120 F N 1.691 121.567 119.950 -0.123 0.000 2.161 120 F HA -0.137 4.390 4.527 0.000 0.000 0.300 120 F C 1.601 177.373 175.800 -0.046 0.000 1.089 120 F CA 1.159 59.061 58.000 -0.163 0.000 1.282 120 F CB -0.459 38.268 39.000 -0.456 0.000 1.010 120 F HN 0.115 nan 8.300 nan 0.000 0.485 121 F N -0.248 119.678 119.950 -0.041 0.000 2.128 121 F HA -0.116 4.411 4.527 0.000 0.000 0.295 121 F C 2.672 178.390 175.800 -0.137 0.000 1.100 121 F CA 1.545 59.467 58.000 -0.129 0.000 1.260 121 F CB -1.088 37.949 39.000 0.061 0.000 1.009 121 F HN -0.010 nan 8.300 nan 0.000 0.476 122 M N -1.145 118.452 119.600 -0.004 0.000 2.279 122 M HA -0.232 4.248 4.480 0.000 0.000 0.264 122 M C 2.094 178.410 176.300 0.026 0.000 1.062 122 M CA 1.549 56.624 55.300 -0.375 0.000 1.099 122 M CB -0.288 31.824 32.600 -0.813 0.000 1.394 122 M HN 0.204 nan 8.290 nan 0.000 0.426 123 F N 0.137 120.171 119.950 0.141 0.000 2.060 123 F HA -0.165 4.362 4.527 0.000 0.000 0.295 123 F C 1.910 177.830 175.800 0.200 0.000 1.120 123 F CA 1.891 60.079 58.000 0.313 0.000 1.205 123 F CB -0.655 38.384 39.000 0.065 0.000 0.986 123 F HN -0.110 nan 8.300 nan 0.000 0.470 124 V N 0.897 120.848 119.914 0.061 0.000 2.332 124 V HA -0.323 3.797 4.120 0.000 0.000 0.248 124 V C 2.709 178.810 176.094 0.011 0.000 1.055 124 V CA 1.673 63.965 62.300 -0.013 0.000 1.038 124 V CB -1.903 29.840 31.823 -0.133 0.000 0.651 124 V HN 0.509 nan 8.190 nan 0.000 0.450 125 A N 0.353 123.160 122.820 -0.021 0.000 1.849 125 A HA -0.210 4.110 4.320 0.000 0.000 0.217 125 A C 2.420 179.981 177.584 -0.038 0.000 1.202 125 A CA 2.637 54.656 52.037 -0.030 0.000 0.629 125 A CB -1.009 17.919 19.000 -0.120 0.000 0.834 125 A HN 0.321 nan 8.150 nan 0.000 0.447 126 V N -2.167 117.613 119.914 -0.225 0.000 2.233 126 V HA -0.332 3.788 4.120 0.000 0.000 0.247 126 V C 2.319 178.310 176.094 -0.171 0.000 1.050 126 V CA 2.160 64.256 62.300 -0.340 0.000 1.010 126 V CB -1.323 29.942 31.823 -0.930 0.000 0.637 126 V HN 0.779 nan 8.190 nan 0.000 0.444 127 W N 0.423 121.643 121.300 -0.134 0.000 2.350 127 W HA -0.168 4.492 4.660 0.000 0.000 0.289 127 W C 2.864 179.464 176.519 0.134 0.000 1.215 127 W CA 1.589 58.911 57.345 -0.038 0.000 1.236 127 W CB -0.545 28.736 29.460 -0.300 0.000 1.130 127 W HN 0.129 nan 8.180 nan 0.000 0.541 128 S N -0.608 115.250 115.700 0.262 0.000 2.351 128 S HA -0.261 4.209 4.470 0.000 0.000 0.220 128 S C 1.500 176.210 174.600 0.183 0.000 1.035 128 S CA 1.329 59.645 58.200 0.192 0.000 1.031 128 S CB -1.146 62.139 63.200 0.142 0.000 0.928 128 S HN 0.426 nan 8.310 nan 0.000 0.433 129 W N 0.780 122.120 121.300 0.067 0.000 2.325 129 W HA -0.215 4.445 4.660 0.000 0.000 0.299 129 W C 2.037 178.657 176.519 0.168 0.000 1.215 129 W CA 1.536 58.917 57.345 0.060 0.000 1.244 129 W CB -0.597 28.873 29.460 0.017 0.000 1.140 129 W HN 0.488 nan 8.180 nan 0.000 0.523 130 W N 1.446 122.960 121.300 0.357 0.000 2.355 130 W HA -0.107 4.553 4.660 0.000 0.000 0.309 130 W C 2.534 179.138 176.519 0.141 0.000 1.206 130 W CA 3.404 60.950 57.345 0.334 0.000 1.284 130 W CB -1.027 28.426 29.460 -0.012 0.000 1.145 130 W HN -0.112 nan 8.180 nan 0.000 0.502 131 G N 0.385 109.169 108.800 -0.027 0.000 2.442 131 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 131 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 131 G C 1.614 176.321 174.900 -0.321 0.000 1.141 131 G CA 1.186 46.110 45.100 -0.293 0.000 0.763 131 G HN 0.368 nan 8.290 nan 0.000 0.554 132 R N -0.142 120.173 120.500 -0.309 0.000 2.073 132 R HA -0.067 4.273 4.340 0.000 0.000 0.234 132 R C 2.587 178.614 176.300 -0.456 0.000 1.134 132 R CA 1.967 57.823 56.100 -0.406 0.000 0.952 132 R CB -0.701 29.236 30.300 -0.604 0.000 0.850 132 R HN 0.278 nan 8.270 nan 0.000 0.433 133 T N 0.228 114.468 114.554 -0.523 0.000 2.720 133 T HA -0.222 4.128 4.350 0.000 0.000 0.268 133 T C 1.325 175.788 174.700 -0.394 0.000 1.037 133 T CA 1.701 63.546 62.100 -0.426 0.000 1.144 133 T CB -0.481 68.213 68.868 -0.292 0.000 0.864 133 T HN 0.386 nan 8.240 nan 0.000 0.444 134 Y N 1.763 121.687 120.300 -0.626 0.000 2.070 134 Y HA -0.095 4.455 4.550 0.000 0.000 0.279 134 Y C 2.142 177.789 175.900 -0.422 0.000 1.134 134 Y CA 1.293 59.016 58.100 -0.628 0.000 1.113 134 Y CB -0.507 37.416 38.460 -0.894 0.000 0.981 134 Y HN 0.062 nan 8.280 nan 0.000 0.487 135 L N 0.004 121.159 121.223 -0.113 0.000 2.081 135 L HA -0.263 4.077 4.340 0.000 0.000 0.212 135 L C 2.529 179.272 176.870 -0.213 0.000 1.080 135 L CA 1.691 56.463 54.840 -0.114 0.000 0.754 135 L CB -0.620 41.386 42.059 -0.088 0.000 0.893 135 L HN 0.160 nan 8.230 nan 0.000 0.433 136 R N 0.634 120.982 120.500 -0.252 0.000 2.148 136 R HA -0.071 4.269 4.340 0.000 0.000 0.227 136 R C 2.063 178.216 176.300 -0.245 0.000 1.103 136 R CA 1.437 57.394 56.100 -0.239 0.000 0.983 136 R CB -0.476 29.672 30.300 -0.254 0.000 0.874 136 R HN 0.342 nan 8.270 nan 0.000 0.451 137 A N -0.084 122.550 122.820 -0.310 0.000 1.874 137 A HA -0.118 4.202 4.320 0.000 0.000 0.214 137 A C 2.092 179.499 177.584 -0.295 0.000 1.189 137 A CA 1.171 53.024 52.037 -0.307 0.000 0.615 137 A CB -0.582 18.183 19.000 -0.391 0.000 0.830 137 A HN 0.503 nan 8.150 nan 0.000 0.443 138 Q N -0.234 119.347 119.800 -0.365 0.000 2.061 138 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 138 Q C 2.172 178.064 176.000 -0.181 0.000 0.984 138 Q CA 1.847 57.483 55.803 -0.278 0.000 0.846 138 Q CB -0.369 28.215 28.738 -0.256 0.000 0.902 138 Q HN 0.585 nan 8.270 nan 0.000 0.421 139 A N 0.789 123.503 122.820 -0.176 0.000 1.908 139 A HA -0.168 4.152 4.320 0.000 0.000 0.218 139 A C 1.956 179.455 177.584 -0.140 0.000 1.181 139 A CA 1.404 53.352 52.037 -0.149 0.000 0.627 139 A CB -0.680 18.221 19.000 -0.164 0.000 0.818 139 A HN 0.476 nan 8.150 nan 0.000 0.445 140 L N -0.921 120.213 121.223 -0.149 0.000 2.599 140 L HA 0.163 4.503 4.340 0.000 0.000 0.230 140 L C 1.437 178.240 176.870 -0.111 0.000 1.141 140 L CA 0.393 55.158 54.840 -0.126 0.000 0.877 140 L CB -0.457 41.528 42.059 -0.125 0.000 1.009 140 L HN 0.604 nan 8.230 nan 0.000 0.447 141 G N 0.839 109.567 108.800 -0.120 0.000 2.298 141 G HA2 -0.282 3.678 3.960 0.000 0.000 0.287 141 G HA3 -0.282 3.678 3.960 0.000 0.000 0.287 141 G C -0.082 174.760 174.900 -0.096 0.000 1.075 141 G CA 0.207 45.247 45.100 -0.100 0.000 0.960 141 G HN 0.268 nan 8.290 nan 0.000 0.502 142 M N -0.421 119.104 119.600 -0.124 0.000 2.821 142 M HA 0.659 5.139 4.480 0.000 0.000 0.304 142 M C 1.161 177.402 176.300 -0.100 0.000 1.233 142 M CA -0.362 54.874 55.300 -0.106 0.000 0.851 142 M CB 1.371 33.897 32.600 -0.123 0.000 1.723 142 M HN 0.293 nan 8.290 nan 0.000 0.493 143 G N 0.487 109.270 108.800 -0.028 0.000 2.594 143 G HA2 0.199 4.159 3.960 0.000 0.000 0.243 143 G HA3 0.199 4.159 3.960 0.000 0.000 0.243 143 G C 0.060 174.958 174.900 -0.004 0.000 1.229 143 G CA -0.496 44.660 45.100 0.093 0.000 0.843 143 G HN 0.560 nan 8.290 nan 0.000 0.578 144 K N 0.679 121.011 120.400 -0.113 0.000 2.708 144 K HA 0.102 4.422 4.320 0.000 0.000 0.219 144 K C 1.151 177.469 176.600 -0.470 0.000 1.068 144 K CA -0.167 55.844 56.287 -0.460 0.000 1.212 144 K CB -0.140 31.935 32.500 -0.709 0.000 0.978 144 K HN 0.597 nan 8.250 nan 0.000 0.475 145 H N 0.470 119.441 119.070 -0.165 0.000 2.293 145 H HA -0.085 4.471 4.556 0.000 0.000 0.300 145 H C 1.755 177.061 175.328 -0.036 0.000 1.082 145 H CA 2.177 58.226 56.048 0.002 0.000 1.308 145 H CB -0.329 29.437 29.762 0.008 0.000 1.375 145 H HN 0.103 nan 8.280 nan 0.000 0.495 146 T N 0.478 115.059 114.554 0.045 0.000 2.737 146 T HA -0.240 4.111 4.350 0.000 0.000 0.269 146 T C 2.303 177.048 174.700 0.075 0.000 1.040 146 T CA 1.373 63.487 62.100 0.025 0.000 1.142 146 T CB -0.591 68.246 68.868 -0.050 0.000 0.861 146 T HN 0.522 nan 8.240 nan 0.000 0.456 147 A N 0.408 123.176 122.820 -0.086 0.000 1.902 147 A HA -0.089 4.231 4.320 0.000 0.000 0.217 147 A C 2.132 179.964 177.584 0.414 0.000 1.181 147 A CA 1.329 53.383 52.037 0.028 0.000 0.623 147 A CB -1.093 17.679 19.000 -0.381 0.000 0.818 147 A HN 0.744 nan 8.150 nan 0.000 0.443 148 W N -0.443 121.036 121.300 0.299 0.000 2.378 148 W HA -0.037 4.623 4.660 0.000 0.000 0.313 148 W C 2.853 179.427 176.519 0.092 0.000 1.197 148 W CA 0.597 58.041 57.345 0.166 0.000 1.304 148 W CB -0.286 29.173 29.460 -0.002 0.000 1.148 148 W HN 0.397 nan 8.180 nan 0.000 0.494 149 A N 0.721 123.722 122.820 0.302 0.000 1.869 149 A HA -0.323 3.997 4.320 0.000 0.000 0.218 149 A C 1.785 179.520 177.584 0.252 0.000 1.203 149 A CA 1.923 54.059 52.037 0.164 0.000 0.638 149 A CB -1.487 17.581 19.000 0.113 0.000 0.831 149 A HN 0.365 nan 8.150 nan 0.000 0.450 150 F N 0.219 120.255 119.950 0.143 0.000 2.192 150 F HA -0.158 4.369 4.527 0.000 0.000 0.301 150 F C 1.791 177.659 175.800 0.113 0.000 1.079 150 F CA 1.377 59.462 58.000 0.142 0.000 1.303 150 F CB -0.572 38.565 39.000 0.229 0.000 1.024 150 F HN 0.197 nan 8.300 nan 0.000 0.494 151 L N -0.397 120.903 121.223 0.128 0.000 2.083 151 L HA -0.151 4.189 4.340 0.000 0.000 0.209 151 L C 2.596 179.432 176.870 -0.056 0.000 1.083 151 L CA 2.103 56.866 54.840 -0.127 0.000 0.752 151 L CB -1.482 40.638 42.059 0.102 0.000 0.899 151 L HN 0.212 nan 8.230 nan 0.000 0.433 152 S N -1.005 114.721 115.700 0.043 0.000 2.368 152 S HA -0.127 4.343 4.470 0.000 0.000 0.225 152 S C 2.129 176.811 174.600 0.137 0.000 1.030 152 S CA 1.089 59.337 58.200 0.081 0.000 0.999 152 S CB -0.328 62.893 63.200 0.035 0.000 0.844 152 S HN 0.652 nan 8.310 nan 0.000 0.459 153 A N 1.222 124.099 122.820 0.095 0.000 1.933 153 A HA 0.017 4.337 4.320 0.000 0.000 0.218 153 A C 2.027 179.649 177.584 0.063 0.000 1.175 153 A CA 1.269 53.368 52.037 0.103 0.000 0.628 153 A CB -0.650 18.448 19.000 0.164 0.000 0.814 153 A HN 0.620 nan 8.150 nan 0.000 0.444 154 I N -1.482 119.033 120.570 -0.093 0.000 2.493 154 I HA -0.239 3.931 4.170 0.000 0.000 0.254 154 I C 2.429 178.646 176.117 0.167 0.000 1.160 154 I CA 0.923 62.184 61.300 -0.064 0.000 1.445 154 I CB -0.350 37.320 38.000 -0.550 0.000 1.086 154 I HN 0.769 nan 8.210 nan 0.000 0.433 155 W N 1.954 123.234 121.300 -0.033 0.000 2.338 155 W HA -0.249 4.411 4.660 0.000 0.000 0.304 155 W C 2.173 178.711 176.519 0.032 0.000 1.212 155 W CA 1.238 58.582 57.345 -0.000 0.000 1.264 155 W CB -0.189 29.255 29.460 -0.026 0.000 1.142 155 W HN 0.127 nan 8.180 nan 0.000 0.512 156 L N 0.265 121.447 121.223 -0.069 0.000 2.005 156 L HA -0.207 4.133 4.340 0.000 0.000 0.207 156 L C 2.519 179.345 176.870 -0.074 0.000 1.072 156 L CA 2.403 57.127 54.840 -0.194 0.000 0.744 156 L CB -1.203 40.845 42.059 -0.020 0.000 0.895 156 L HN 0.166 nan 8.230 nan 0.000 0.433 157 W N 0.604 121.847 121.300 -0.095 0.000 2.317 157 W HA -0.303 4.357 4.660 0.000 0.000 0.318 157 W C 2.440 178.989 176.519 0.050 0.000 1.227 157 W CA 1.593 58.916 57.345 -0.036 0.000 1.269 157 W CB -0.432 28.998 29.460 -0.050 0.000 1.155 157 W HN 0.092 nan 8.180 nan 0.000 0.484 158 M N 0.267 119.749 119.600 -0.197 0.000 2.106 158 M HA -0.215 4.265 4.480 0.000 0.000 0.259 158 M C 1.908 178.097 176.300 -0.185 0.000 1.068 158 M CA 1.766 56.907 55.300 -0.264 0.000 1.100 158 M CB -1.734 30.869 32.600 0.005 0.000 1.351 158 M HN 0.016 nan 8.290 nan 0.000 0.404 159 V N 0.281 119.994 119.914 -0.335 0.000 2.244 159 V HA -0.274 3.846 4.120 0.000 0.000 0.244 159 V C 2.559 178.535 176.094 -0.196 0.000 1.042 159 V CA 1.478 63.556 62.300 -0.371 0.000 1.006 159 V CB -0.711 30.715 31.823 -0.663 0.000 0.641 159 V HN 0.394 nan 8.190 nan 0.000 0.446 160 L N 0.353 121.464 121.223 -0.185 0.000 1.978 160 L HA -0.184 4.156 4.340 0.000 0.000 0.218 160 L C 2.305 179.086 176.870 -0.149 0.000 1.075 160 L CA 2.135 56.900 54.840 -0.125 0.000 0.767 160 L CB -0.938 41.042 42.059 -0.132 0.000 0.890 160 L HN 0.529 nan 8.230 nan 0.000 0.434 161 G N -2.969 105.694 108.800 -0.229 0.000 3.088 161 G HA2 0.085 4.045 3.960 0.000 0.000 0.217 161 G HA3 0.085 4.045 3.960 0.000 0.000 0.217 161 G C 0.706 175.283 174.900 -0.538 0.000 1.159 161 G CA -0.084 44.811 45.100 -0.342 0.000 0.760 161 G HN 0.213 nan 8.290 nan 0.000 0.550 162 F N -0.839 119.087 119.950 -0.041 0.000 1.965 162 F HA 0.344 4.871 4.527 0.000 0.000 0.237 162 F C 2.202 177.993 175.800 -0.015 0.000 1.132 162 F CA -0.336 57.690 58.000 0.043 0.000 1.272 162 F CB -0.285 38.686 39.000 -0.049 0.000 1.657 162 F HN -0.091 nan 8.300 nan 0.000 0.525 163 I N 0.855 121.515 120.570 0.149 0.000 2.052 163 I HA -0.359 3.811 4.170 0.000 0.000 0.235 163 I C 2.591 178.708 176.117 0.001 0.000 1.046 163 I CA 1.962 63.292 61.300 0.050 0.000 1.308 163 I CB -0.536 37.468 38.000 0.006 0.000 1.031 163 I HN 0.134 nan 8.210 nan 0.000 0.395 164 R N 0.743 121.234 120.500 -0.016 0.000 2.119 164 R HA -0.195 4.145 4.340 0.000 0.000 0.246 164 R C -0.444 175.851 176.300 -0.007 0.000 1.146 164 R CA 2.163 58.268 56.100 0.007 0.000 0.962 164 R CB -1.203 29.126 30.300 0.048 0.000 0.863 164 R HN 0.262 nan 8.270 nan 0.000 0.442 165 P HA -0.131 nan 4.420 nan 0.000 0.216 165 P C 1.089 178.235 177.300 -0.256 0.000 1.153 165 P CA 1.338 64.370 63.100 -0.114 0.000 0.848 165 P CB -0.023 31.620 31.700 -0.095 0.000 0.787 166 I N -1.433 118.982 120.570 -0.258 0.000 2.226 166 I HA -0.217 3.953 4.170 0.000 0.000 0.245 166 I C 2.228 178.247 176.117 -0.163 0.000 1.100 166 I CA 1.393 62.527 61.300 -0.277 0.000 1.374 166 I CB -0.616 37.289 38.000 -0.159 0.000 1.057 166 I HN -0.088 nan 8.210 nan 0.000 0.413 167 L N -0.327 120.843 121.223 -0.089 0.000 2.217 167 L HA -0.155 4.186 4.340 0.000 0.000 0.211 167 L C 2.469 179.307 176.870 -0.055 0.000 1.107 167 L CA 0.777 55.586 54.840 -0.052 0.000 0.783 167 L CB -0.269 41.782 42.059 -0.013 0.000 0.919 167 L HN 0.299 nan 8.230 nan 0.000 0.442 168 M N -1.064 118.498 119.600 -0.062 0.000 2.492 168 M HA 0.092 4.572 4.480 0.000 0.000 0.262 168 M C 1.672 177.919 176.300 -0.088 0.000 1.090 168 M CA 1.143 56.413 55.300 -0.051 0.000 1.110 168 M CB -0.696 31.893 32.600 -0.019 0.000 1.407 168 M HN 0.406 nan 8.290 nan 0.000 0.470 169 G N 1.102 109.816 108.800 -0.143 0.000 2.176 169 G HA2 -0.201 3.759 3.960 0.000 0.000 0.232 169 G HA3 -0.201 3.759 3.960 0.000 0.000 0.232 169 G C 0.181 174.952 174.900 -0.216 0.000 0.986 169 G CA 0.443 45.443 45.100 -0.167 0.000 0.643 169 G HN 0.677 nan 8.290 nan 0.000 0.522 170 S N -2.052 113.494 115.700 -0.257 0.000 2.547 170 S HA 0.537 5.008 4.470 0.000 0.000 0.270 170 S C 0.098 174.537 174.600 -0.268 0.000 1.150 170 S CA -0.199 57.849 58.200 -0.253 0.000 0.850 170 S CB 0.576 63.723 63.200 -0.088 0.000 1.118 170 S HN 0.473 nan 8.310 nan 0.000 0.461 171 W N 1.480 122.743 121.300 -0.061 0.000 2.937 171 W HA 0.084 4.744 4.660 0.000 0.000 0.245 171 W C 2.421 178.751 176.519 -0.315 0.000 1.306 171 W CA 0.473 57.702 57.345 -0.194 0.000 1.470 171 W CB -0.098 29.224 29.460 -0.230 0.000 1.132 171 W HN 0.908 nan 8.180 nan 0.000 0.675 172 S N -0.320 115.378 115.700 -0.004 0.000 2.474 172 S HA -0.124 4.347 4.470 0.000 0.000 0.235 172 S C 1.333 175.944 174.600 0.018 0.000 0.997 172 S CA 0.864 59.043 58.200 -0.036 0.000 0.949 172 S CB -0.194 63.013 63.200 0.012 0.000 0.766 172 S HN 0.215 nan 8.310 nan 0.000 0.517 173 E N 1.502 121.729 120.200 0.045 0.000 2.494 173 E HA 0.358 4.708 4.350 0.000 0.000 0.193 173 E C 0.667 177.396 176.600 0.217 0.000 1.074 173 E CA 0.151 56.651 56.400 0.167 0.000 0.867 173 E CB 0.168 29.938 29.700 0.118 0.000 0.924 173 E HN 0.699 nan 8.360 nan 0.000 0.502 174 A N 0.607 123.435 122.820 0.012 0.000 2.271 174 A HA 0.386 4.706 4.320 0.000 0.000 0.288 174 A C 0.287 177.659 177.584 -0.353 0.000 1.094 174 A CA -0.515 51.455 52.037 -0.112 0.000 0.828 174 A CB 0.828 19.740 19.000 -0.146 0.000 1.091 174 A HN -0.026 nan 8.150 nan 0.000 0.493 175 V N 3.048 122.623 119.914 -0.566 0.000 2.530 175 V HA 0.315 4.435 4.120 0.000 0.000 0.282 175 V C -1.817 174.083 176.094 -0.323 0.000 1.048 175 V CA -1.052 60.715 62.300 -0.888 0.000 0.997 175 V CB 0.834 32.117 31.823 -0.900 0.000 0.987 175 V HN 0.864 nan 8.190 nan 0.000 0.477 176 P HA 0.271 nan 4.420 nan 0.000 0.279 176 P C -1.443 175.865 177.300 0.014 0.000 1.252 176 P CA -0.488 62.654 63.100 0.071 0.000 0.811 176 P CB 0.717 32.494 31.700 0.128 0.000 1.035 177 Y N 0.305 120.782 120.300 0.296 0.000 2.350 177 Y HA 0.582 5.132 4.550 0.000 0.000 0.340 177 Y C 1.309 177.402 175.900 0.321 0.000 1.006 177 Y CA 0.738 58.973 58.100 0.225 0.000 1.166 177 Y CB 1.042 39.579 38.460 0.129 0.000 1.168 177 Y HN 0.695 nan 8.280 nan 0.000 0.502 178 G N 2.730 111.772 108.800 0.403 0.000 2.351 178 G HA2 0.154 4.114 3.960 0.000 0.000 0.296 178 G HA3 0.154 4.114 3.960 0.000 0.000 0.296 178 G C -0.204 174.865 174.900 0.281 0.000 1.685 178 G CA -0.923 44.436 45.100 0.430 0.000 0.936 178 G HN 0.325 nan 8.290 nan 0.000 0.714 179 I N 1.474 122.198 120.570 0.257 0.000 2.045 179 I HA -0.042 4.128 4.170 0.000 0.000 0.233 179 I C 2.632 178.989 176.117 0.401 0.000 1.048 179 I CA 1.426 62.850 61.300 0.207 0.000 1.313 179 I CB -1.310 36.684 38.000 -0.011 0.000 1.043 179 I HN 0.473 nan 8.210 nan 0.000 0.393 180 F N 2.131 122.104 119.950 0.038 0.000 2.171 180 F HA -0.165 4.362 4.527 0.000 0.000 0.300 180 F C 3.071 178.888 175.800 0.028 0.000 1.090 180 F CA 1.240 59.206 58.000 -0.058 0.000 1.293 180 F CB -1.631 37.201 39.000 -0.279 0.000 1.013 180 F HN 0.236 nan 8.300 nan 0.000 0.486 181 S N 0.279 116.152 115.700 0.289 0.000 2.374 181 S HA -0.288 4.182 4.470 0.000 0.000 0.227 181 S C 2.033 176.814 174.600 0.301 0.000 1.037 181 S CA 1.761 60.107 58.200 0.244 0.000 1.024 181 S CB -1.302 62.040 63.200 0.237 0.000 0.861 181 S HN 0.658 nan 8.310 nan 0.000 0.456 182 H N 1.973 121.146 119.070 0.173 0.000 2.502 182 H HA 0.220 4.776 4.556 0.000 0.000 0.283 182 H C 1.895 177.354 175.328 0.218 0.000 1.015 182 H CA 0.972 57.129 56.048 0.181 0.000 1.298 182 H CB -0.631 29.191 29.762 0.100 0.000 1.411 182 H HN 0.443 nan 8.280 nan 0.000 0.556 183 L N 0.519 121.655 121.223 -0.145 0.000 2.109 183 L HA -0.100 4.240 4.340 0.000 0.000 0.207 183 L C 2.098 178.935 176.870 -0.056 0.000 1.086 183 L CA 1.152 55.858 54.840 -0.223 0.000 0.760 183 L CB -0.271 41.684 42.059 -0.174 0.000 0.910 183 L HN 0.129 nan 8.230 nan 0.000 0.437 184 D N -0.595 119.821 120.400 0.026 0.000 2.117 184 D HA -0.205 4.435 4.640 0.000 0.000 0.198 184 D C 1.631 177.993 176.300 0.104 0.000 0.982 184 D CA 0.929 54.949 54.000 0.033 0.000 0.828 184 D CB -0.155 40.675 40.800 0.051 0.000 0.967 184 D HN 0.325 nan 8.370 nan 0.000 0.464 185 W N 2.040 123.346 121.300 0.010 0.000 2.289 185 W HA -0.302 4.358 4.660 0.000 0.000 0.328 185 W C 2.343 178.888 176.519 0.043 0.000 1.241 185 W CA 2.810 60.185 57.345 0.050 0.000 1.221 185 W CB -0.942 28.566 29.460 0.080 0.000 1.175 185 W HN -0.119 nan 8.180 nan 0.000 0.457 186 T N 0.782 115.451 114.554 0.190 0.000 2.602 186 T HA -0.470 3.880 4.350 0.000 0.000 0.264 186 T C 1.382 175.983 174.700 -0.165 0.000 1.085 186 T CA 2.335 64.396 62.100 -0.065 0.000 1.164 186 T CB -1.146 67.710 68.868 -0.020 0.000 0.860 186 T HN 0.395 nan 8.240 nan 0.000 0.442 187 N N 1.068 119.698 118.700 -0.117 0.000 2.018 187 N HA -0.162 4.578 4.740 0.000 0.000 0.196 187 N C 1.723 177.156 175.510 -0.128 0.000 1.043 187 N CA 2.190 55.165 53.050 -0.124 0.000 0.856 187 N CB -0.572 37.856 38.487 -0.099 0.000 1.042 187 N HN 0.398 nan 8.380 nan 0.000 0.423 188 N N -1.138 117.482 118.700 -0.132 0.000 2.069 188 N HA -0.172 4.568 4.740 0.000 0.000 0.191 188 N C 1.530 176.925 175.510 -0.192 0.000 1.031 188 N CA 1.262 54.225 53.050 -0.144 0.000 0.852 188 N CB -0.484 37.925 38.487 -0.131 0.000 1.018 188 N HN 0.312 nan 8.380 nan 0.000 0.423 189 F N 0.810 120.449 119.950 -0.518 0.000 2.087 189 F HA -0.236 4.291 4.527 0.000 0.000 0.299 189 F C 2.705 178.315 175.800 -0.316 0.000 1.100 189 F CA 1.820 59.462 58.000 -0.597 0.000 1.226 189 F CB -1.086 37.238 39.000 -1.126 0.000 0.983 189 F HN 0.064 nan 8.300 nan 0.000 0.479 190 S N 0.322 116.049 115.700 0.044 0.000 2.354 190 S HA -0.168 4.302 4.470 0.000 0.000 0.219 190 S C 2.148 176.756 174.600 0.014 0.000 1.035 190 S CA 1.508 59.716 58.200 0.014 0.000 1.037 190 S CB -0.704 62.404 63.200 -0.152 0.000 0.956 190 S HN 0.314 nan 8.310 nan 0.000 0.428 191 L N 1.710 122.908 121.223 -0.041 0.000 2.010 191 L HA -0.143 4.197 4.340 0.000 0.000 0.219 191 L C 2.660 179.517 176.870 -0.023 0.000 1.077 191 L CA 1.820 56.642 54.840 -0.030 0.000 0.773 191 L CB -1.933 40.094 42.059 -0.054 0.000 0.892 191 L HN 0.289 nan 8.230 nan 0.000 0.436 192 V N -0.685 119.194 119.914 -0.057 0.000 2.282 192 V HA -0.281 3.839 4.120 0.000 0.000 0.249 192 V C 1.720 177.742 176.094 -0.121 0.000 1.057 192 V CA 1.817 64.057 62.300 -0.100 0.000 1.032 192 V CB -0.920 30.817 31.823 -0.143 0.000 0.645 192 V HN 0.488 nan 8.190 nan 0.000 0.447 193 H N 0.117 119.091 119.070 -0.159 0.000 2.660 193 H HA 0.452 5.008 4.556 0.000 0.000 0.310 193 H C 1.366 176.756 175.328 0.105 0.000 1.080 193 H CA 0.120 56.133 56.048 -0.058 0.000 1.145 193 H CB -0.543 29.216 29.762 -0.005 0.000 1.432 193 H HN 0.475 nan 8.280 nan 0.000 0.542 194 G N 1.800 110.689 108.800 0.148 0.000 2.324 194 G HA2 -0.373 3.587 3.960 0.000 0.000 0.292 194 G HA3 -0.373 3.587 3.960 0.000 0.000 0.292 194 G C -0.091 175.011 174.900 0.337 0.000 1.079 194 G CA 0.287 45.516 45.100 0.215 0.000 1.026 194 G HN 0.880 nan 8.290 nan 0.000 0.506 195 N N -1.391 117.449 118.700 0.234 0.000 2.482 195 N HA -0.168 4.572 4.740 0.000 0.000 0.288 195 N C 1.436 177.073 175.510 0.212 0.000 1.319 195 N CA 0.329 53.504 53.050 0.209 0.000 0.671 195 N CB -0.509 38.188 38.487 0.350 0.000 0.911 195 N HN 0.467 nan 8.380 nan 0.000 0.531 196 L N 2.117 123.327 121.223 -0.022 0.000 2.270 196 L HA -0.248 4.092 4.340 0.000 0.000 0.217 196 L C 1.756 178.506 176.870 -0.199 0.000 1.107 196 L CA 1.538 56.235 54.840 -0.238 0.000 0.772 196 L CB -0.471 41.220 42.059 -0.614 0.000 0.902 196 L HN 0.587 nan 8.230 nan 0.000 0.439 197 F N -0.514 119.340 119.950 -0.160 0.000 2.147 197 F HA -0.269 4.258 4.527 0.000 0.000 0.301 197 F C 1.987 177.703 175.800 -0.141 0.000 1.084 197 F CA 1.233 59.172 58.000 -0.101 0.000 1.268 197 F CB -0.963 37.903 39.000 -0.222 0.000 1.009 197 F HN 0.089 nan 8.300 nan 0.000 0.486 198 Y N -0.667 119.821 120.300 0.314 0.000 2.477 198 Y HA 0.037 4.587 4.550 0.000 0.000 0.303 198 Y C 1.007 176.992 175.900 0.141 0.000 1.202 198 Y CA -0.324 57.937 58.100 0.269 0.000 1.282 198 Y CB -0.899 37.785 38.460 0.373 0.000 1.071 198 Y HN -0.096 nan 8.280 nan 0.000 0.510 199 N N 2.192 120.841 118.700 -0.086 0.000 2.414 199 N HA 0.053 4.793 4.740 0.000 0.000 0.256 199 N C -1.811 173.467 175.510 -0.386 0.000 1.029 199 N CA -1.885 50.695 53.050 -0.785 0.000 0.948 199 N CB 1.585 39.325 38.487 -1.244 0.000 1.102 199 N HN 0.014 nan 8.380 nan 0.000 0.496 200 P HA -0.153 nan 4.420 nan 0.000 0.216 200 P C 1.189 178.320 177.300 -0.282 0.000 1.153 200 P CA 1.322 64.274 63.100 -0.248 0.000 0.858 200 P CB -0.017 31.518 31.700 -0.275 0.000 0.789 201 F N -0.864 118.957 119.950 -0.215 0.000 2.293 201 F HA -0.117 4.410 4.527 0.000 0.000 0.300 201 F C 2.845 178.597 175.800 -0.080 0.000 1.086 201 F CA 0.974 58.909 58.000 -0.108 0.000 1.375 201 F CB -1.344 37.590 39.000 -0.109 0.000 1.045 201 F HN 0.124 nan 8.300 nan 0.000 0.516 202 H N -0.314 118.707 119.070 -0.082 0.000 2.299 202 H HA -0.070 4.486 4.556 0.000 0.000 0.302 202 H C 2.432 177.749 175.328 -0.019 0.000 1.078 202 H CA 1.418 57.421 56.048 -0.075 0.000 1.323 202 H CB -0.463 29.210 29.762 -0.148 0.000 1.381 202 H HN 0.303 nan 8.280 nan 0.000 0.498 203 G N 1.454 110.209 108.800 -0.076 0.000 2.480 203 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 203 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 203 G C 2.017 176.853 174.900 -0.106 0.000 1.200 203 G CA 0.819 45.855 45.100 -0.107 0.000 0.782 203 G HN 0.355 nan 8.290 nan 0.000 0.554 204 L N 0.519 121.718 121.223 -0.039 0.000 2.034 204 L HA -0.213 4.127 4.340 0.000 0.000 0.217 204 L C 3.149 180.106 176.870 0.144 0.000 1.077 204 L CA 1.639 56.501 54.840 0.036 0.000 0.769 204 L CB -0.435 41.717 42.059 0.156 0.000 0.890 204 L HN 0.392 nan 8.230 nan 0.000 0.435 205 S N 0.097 115.884 115.700 0.146 0.000 2.351 205 S HA -0.197 4.273 4.470 0.000 0.000 0.220 205 S C 1.933 176.534 174.600 0.001 0.000 1.035 205 S CA 1.548 59.844 58.200 0.160 0.000 1.031 205 S CB -0.295 62.931 63.200 0.043 0.000 0.928 205 S HN 0.329 nan 8.310 nan 0.000 0.433 206 I N 1.854 122.282 120.570 -0.236 0.000 2.248 206 I HA -0.243 3.927 4.170 0.000 0.000 0.248 206 I C 2.756 178.601 176.117 -0.453 0.000 1.107 206 I CA 1.155 62.186 61.300 -0.449 0.000 1.373 206 I CB -0.616 37.080 38.000 -0.507 0.000 1.055 206 I HN 0.399 nan 8.210 nan 0.000 0.418 207 A N 0.848 123.520 122.820 -0.246 0.000 1.908 207 A HA -0.210 4.110 4.320 0.000 0.000 0.218 207 A C 2.029 179.488 177.584 -0.210 0.000 1.181 207 A CA 1.707 53.618 52.037 -0.209 0.000 0.627 207 A CB -0.904 17.891 19.000 -0.341 0.000 0.818 207 A HN 0.357 nan 8.150 nan 0.000 0.445 208 F N -1.091 118.861 119.950 0.002 0.000 2.293 208 F HA 0.002 4.529 4.527 0.000 0.000 0.297 208 F C 1.950 177.771 175.800 0.034 0.000 1.089 208 F CA 0.876 58.907 58.000 0.052 0.000 1.377 208 F CB -0.441 38.601 39.000 0.070 0.000 1.051 208 F HN 0.229 nan 8.300 nan 0.000 0.511 209 L N -0.860 120.415 121.223 0.086 0.000 2.046 209 L HA -0.218 4.122 4.340 0.000 0.000 0.208 209 L C 2.104 179.038 176.870 0.106 0.000 1.077 209 L CA 1.936 56.793 54.840 0.029 0.000 0.747 209 L CB -1.043 40.934 42.059 -0.136 0.000 0.896 209 L HN 0.060 nan 8.230 nan 0.000 0.432 210 Y N -0.038 120.309 120.300 0.079 0.000 2.163 210 Y HA -0.007 4.543 4.550 0.000 0.000 0.288 210 Y C 2.586 178.534 175.900 0.081 0.000 1.136 210 Y CA 0.815 58.952 58.100 0.063 0.000 1.147 210 Y CB -1.577 36.898 38.460 0.025 0.000 0.987 210 Y HN 0.213 nan 8.280 nan 0.000 0.509 211 G N -0.642 108.305 108.800 0.245 0.000 2.476 211 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 211 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 211 G C 2.000 177.024 174.900 0.207 0.000 1.164 211 G CA 1.546 46.762 45.100 0.194 0.000 0.768 211 G HN 0.399 nan 8.290 nan 0.000 0.560 212 S N 1.100 116.937 115.700 0.228 0.000 2.372 212 S HA -0.148 4.322 4.470 0.000 0.000 0.227 212 S C 2.783 177.524 174.600 0.235 0.000 1.044 212 S CA 1.583 59.911 58.200 0.213 0.000 1.050 212 S CB -0.591 62.727 63.200 0.197 0.000 0.901 212 S HN 0.686 nan 8.310 nan 0.000 0.447 213 A N 1.990 124.947 122.820 0.228 0.000 1.834 213 A HA -0.107 4.213 4.320 0.000 0.000 0.216 213 A C 2.135 179.837 177.584 0.198 0.000 1.203 213 A CA 1.851 54.017 52.037 0.215 0.000 0.621 213 A CB -1.225 17.890 19.000 0.191 0.000 0.841 213 A HN 0.438 nan 8.150 nan 0.000 0.446 214 L N -0.537 120.784 121.223 0.164 0.000 1.987 214 L HA -0.261 4.079 4.340 0.000 0.000 0.230 214 L C 2.265 179.209 176.870 0.123 0.000 1.089 214 L CA 2.916 57.832 54.840 0.126 0.000 0.802 214 L CB -1.059 41.062 42.059 0.104 0.000 0.905 214 L HN 0.368 nan 8.230 nan 0.000 0.441 215 L N -0.977 120.315 121.223 0.114 0.000 2.043 215 L HA -0.268 4.072 4.340 0.000 0.000 0.212 215 L C 2.384 179.371 176.870 0.195 0.000 1.075 215 L CA 2.237 57.121 54.840 0.073 0.000 0.752 215 L CB -0.900 41.196 42.059 0.062 0.000 0.891 215 L HN 0.494 nan 8.230 nan 0.000 0.432 216 F N -0.937 119.061 119.950 0.080 0.000 2.259 216 F HA -0.156 4.371 4.527 0.000 0.000 0.298 216 F C 2.287 178.149 175.800 0.102 0.000 1.088 216 F CA 0.509 58.577 58.000 0.114 0.000 1.358 216 F CB 0.060 39.126 39.000 0.111 0.000 1.040 216 F HN 0.239 nan 8.300 nan 0.000 0.505 217 A N 0.600 123.567 122.820 0.245 0.000 1.933 217 A HA -0.214 4.106 4.320 0.000 0.000 0.218 217 A C 2.080 179.745 177.584 0.135 0.000 1.175 217 A CA 1.585 53.690 52.037 0.113 0.000 0.628 217 A CB -0.546 18.515 19.000 0.102 0.000 0.814 217 A HN 0.449 nan 8.150 nan 0.000 0.444 218 M N -2.373 117.325 119.600 0.164 0.000 2.074 218 M HA -0.051 4.429 4.480 0.000 0.000 0.258 218 M C 2.302 178.717 176.300 0.191 0.000 1.083 218 M CA 1.882 57.287 55.300 0.174 0.000 1.128 218 M CB -0.705 31.868 32.600 -0.044 0.000 1.301 218 M HN 0.620 nan 8.290 nan 0.000 0.417 219 H N 0.250 119.360 119.070 0.066 0.000 2.357 219 H HA -0.154 4.402 4.556 0.000 0.000 0.296 219 H C 1.858 177.280 175.328 0.157 0.000 1.108 219 H CA 2.292 58.390 56.048 0.084 0.000 1.273 219 H CB -0.663 29.148 29.762 0.081 0.000 1.367 219 H HN 0.415 nan 8.280 nan 0.000 0.498 220 G N -0.365 108.538 108.800 0.170 0.000 2.433 220 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 220 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 220 G C 1.950 176.821 174.900 -0.049 0.000 1.186 220 G CA 1.271 46.377 45.100 0.010 0.000 0.779 220 G HN 0.639 nan 8.290 nan 0.000 0.543 221 A N 0.262 123.078 122.820 -0.007 0.000 1.858 221 A HA -0.018 4.302 4.320 0.000 0.000 0.216 221 A C 2.539 180.093 177.584 -0.050 0.000 1.190 221 A CA 2.576 54.597 52.037 -0.026 0.000 0.617 221 A CB -1.166 17.837 19.000 0.004 0.000 0.827 221 A HN 0.315 nan 8.150 nan 0.000 0.443 222 T N 0.904 115.457 114.554 -0.002 0.000 2.570 222 T HA -0.209 4.141 4.350 0.000 0.000 0.266 222 T C 1.812 176.473 174.700 -0.066 0.000 1.071 222 T CA 1.731 63.822 62.100 -0.016 0.000 1.172 222 T CB -0.471 68.510 68.868 0.187 0.000 0.864 222 T HN 0.284 nan 8.240 nan 0.000 0.421 223 I N 1.194 121.688 120.570 -0.127 0.000 2.091 223 I HA -0.191 3.979 4.170 0.000 0.000 0.240 223 I C 2.529 178.609 176.117 -0.062 0.000 1.046 223 I CA 1.578 62.804 61.300 -0.123 0.000 1.306 223 I CB -1.423 36.446 38.000 -0.220 0.000 1.018 223 I HN 0.281 nan 8.210 nan 0.000 0.404 224 L N 0.461 121.642 121.223 -0.070 0.000 2.043 224 L HA -0.247 4.093 4.340 0.000 0.000 0.212 224 L C 2.747 179.584 176.870 -0.055 0.000 1.075 224 L CA 1.579 56.385 54.840 -0.057 0.000 0.752 224 L CB -0.721 41.301 42.059 -0.061 0.000 0.891 224 L HN 0.262 nan 8.230 nan 0.000 0.432 225 A N -0.241 122.537 122.820 -0.069 0.000 1.986 225 A HA -0.158 4.162 4.320 0.000 0.000 0.220 225 A C 1.903 179.487 177.584 -0.001 0.000 1.171 225 A CA 2.014 54.006 52.037 -0.075 0.000 0.640 225 A CB -0.662 18.242 19.000 -0.160 0.000 0.811 225 A HN 0.406 nan 8.150 nan 0.000 0.451 226 V N -2.298 117.646 119.914 0.050 0.000 3.319 226 V HA 0.163 4.283 4.120 0.000 0.000 0.317 226 V C 1.597 177.781 176.094 0.151 0.000 1.411 226 V CA 0.846 63.285 62.300 0.232 0.000 1.112 226 V CB -0.661 31.307 31.823 0.242 0.000 1.031 226 V HN 0.579 nan 8.190 nan 0.000 0.448 227 S N 2.435 118.143 115.700 0.014 0.000 2.442 227 S HA -0.256 4.214 4.470 0.000 0.000 0.236 227 S C 2.019 176.571 174.600 -0.081 0.000 1.007 227 S CA 1.412 59.603 58.200 -0.016 0.000 0.965 227 S CB -0.718 62.460 63.200 -0.038 0.000 0.773 227 S HN 0.875 nan 8.310 nan 0.000 0.504 228 R N 0.102 120.468 120.500 -0.223 0.000 2.193 228 R HA 0.007 4.347 4.340 0.000 0.000 0.229 228 R C 0.520 176.547 176.300 -0.455 0.000 1.110 228 R CA 1.183 57.042 56.100 -0.402 0.000 0.988 228 R CB -0.730 29.198 30.300 -0.621 0.000 0.871 228 R HN 0.534 nan 8.270 nan 0.000 0.458 229 F N 1.214 121.156 119.950 -0.014 0.000 2.668 229 F HA 0.408 4.935 4.527 0.000 0.000 0.297 229 F C 1.101 176.898 175.800 -0.004 0.000 1.124 229 F CA -0.151 57.843 58.000 -0.008 0.000 1.353 229 F CB 0.588 39.582 39.000 -0.009 0.000 0.992 229 F HN 0.247 nan 8.300 nan 0.000 0.524 230 G N 0.829 109.681 108.800 0.086 0.000 2.314 230 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 230 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 230 G C 1.280 176.228 174.900 0.080 0.000 1.059 230 G CA 0.260 45.398 45.100 0.063 0.000 0.982 230 G HN 0.685 nan 8.290 nan 0.000 0.505 231 G N 0.566 109.420 108.800 0.089 0.000 2.430 231 G HA2 0.030 3.990 3.960 0.000 0.000 0.216 231 G HA3 0.030 3.990 3.960 0.000 0.000 0.216 231 G C 1.516 176.453 174.900 0.063 0.000 1.146 231 G CA 1.214 46.364 45.100 0.084 0.000 0.793 231 G HN 0.796 nan 8.290 nan 0.000 0.537 232 E N 1.452 121.678 120.200 0.043 0.000 2.273 232 E HA -0.195 4.155 4.350 0.000 0.000 0.198 232 E C 0.963 177.596 176.600 0.055 0.000 1.002 232 E CA 0.505 56.931 56.400 0.043 0.000 0.828 232 E CB -0.404 29.311 29.700 0.025 0.000 0.747 232 E HN 0.332 nan 8.360 nan 0.000 0.491 233 R N 1.612 122.142 120.500 0.050 0.000 4.164 233 R HA 0.124 4.464 4.340 0.000 0.000 0.195 233 R C 1.050 177.386 176.300 0.060 0.000 1.712 233 R CA -0.018 56.108 56.100 0.045 0.000 1.457 233 R CB 0.041 30.362 30.300 0.036 0.000 1.387 233 R HN 0.293 nan 8.270 nan 0.000 0.785 234 E N 0.957 121.204 120.200 0.080 0.000 2.051 234 E HA -0.232 4.118 4.350 0.000 0.000 0.192 234 E C 1.475 178.122 176.600 0.079 0.000 0.991 234 E CA 1.090 57.560 56.400 0.115 0.000 0.799 234 E CB -0.020 29.798 29.700 0.197 0.000 0.748 234 E HN 0.466 nan 8.360 nan 0.000 0.449 235 L N 0.887 122.131 121.223 0.035 0.000 2.043 235 L HA -0.233 4.107 4.340 0.000 0.000 0.212 235 L C 2.623 179.508 176.870 0.024 0.000 1.075 235 L CA 1.238 56.087 54.840 0.015 0.000 0.752 235 L CB -0.274 41.778 42.059 -0.012 0.000 0.891 235 L HN 0.124 nan 8.230 nan 0.000 0.432 236 E N -0.432 119.784 120.200 0.026 0.000 2.208 236 E HA -0.183 4.167 4.350 0.000 0.000 0.193 236 E C 2.164 178.785 176.600 0.035 0.000 0.988 236 E CA 0.918 57.334 56.400 0.026 0.000 0.828 236 E CB 0.075 29.789 29.700 0.024 0.000 0.763 236 E HN 0.316 nan 8.360 nan 0.000 0.478 237 Q N -0.317 119.511 119.800 0.047 0.000 2.297 237 Q HA 0.005 4.345 4.340 0.000 0.000 0.204 237 Q C 2.208 178.240 176.000 0.052 0.000 0.962 237 Q CA 0.634 56.468 55.803 0.052 0.000 0.879 237 Q CB 0.107 28.885 28.738 0.067 0.000 0.947 237 Q HN 0.448 nan 8.270 nan 0.000 0.462 238 I N 0.125 120.729 120.570 0.056 0.000 2.233 238 I HA -0.189 3.981 4.170 0.000 0.000 0.243 238 I C 2.073 178.215 176.117 0.041 0.000 1.093 238 I CA 1.178 62.511 61.300 0.056 0.000 1.380 238 I CB -0.261 37.772 38.000 0.055 0.000 1.067 238 I HN 0.014 nan 8.210 nan 0.000 0.413 239 A N -0.962 121.877 122.820 0.032 0.000 2.132 239 A HA -0.052 4.268 4.320 0.000 0.000 0.213 239 A C 0.470 178.068 177.584 0.023 0.000 1.154 239 A CA 0.817 52.869 52.037 0.025 0.000 0.753 239 A CB -0.047 18.964 19.000 0.018 0.000 0.826 239 A HN 0.375 nan 8.150 nan 0.000 0.469 240 D N -0.886 119.529 120.400 0.025 0.000 2.668 240 D HA 0.157 4.797 4.640 0.000 0.000 0.247 240 D C -0.221 176.093 176.300 0.024 0.000 1.268 240 D CA -0.430 53.583 54.000 0.023 0.000 0.842 240 D CB 0.035 40.847 40.800 0.020 0.000 1.399 240 D HN 0.256 nan 8.370 nan 0.000 0.530 241 R N 1.004 121.517 120.500 0.023 0.000 2.478 241 R HA 0.259 4.599 4.340 0.000 0.000 0.281 241 R C 0.216 176.523 176.300 0.012 0.000 0.939 241 R CA 0.876 56.987 56.100 0.018 0.000 1.120 241 R CB 0.226 30.534 30.300 0.013 0.000 0.885 241 R HN 0.376 nan 8.270 nan 0.000 0.415 242 G N 0.803 109.608 108.800 0.008 0.000 2.685 242 G HA2 0.152 4.112 3.960 0.000 0.000 0.298 242 G HA3 0.152 4.112 3.960 0.000 0.000 0.298 242 G C 0.392 175.267 174.900 -0.041 0.000 1.277 242 G CA -0.237 44.863 45.100 0.001 0.000 0.986 242 G HN 0.596 nan 8.290 nan 0.000 0.487 243 T N -0.272 114.237 114.554 -0.075 0.000 2.849 243 T HA -0.099 4.251 4.350 0.000 0.000 0.270 243 T C 2.528 177.054 174.700 -0.290 0.000 1.066 243 T CA 2.597 64.581 62.100 -0.193 0.000 1.130 243 T CB -0.450 68.262 68.868 -0.261 0.000 0.864 243 T HN 0.677 nan 8.240 nan 0.000 0.481 244 A N 1.008 123.725 122.820 -0.172 0.000 1.858 244 A HA 0.272 4.592 4.320 0.000 0.000 0.216 244 A C 2.627 180.172 177.584 -0.064 0.000 1.190 244 A CA 1.762 53.740 52.037 -0.098 0.000 0.617 244 A CB -1.266 17.795 19.000 0.102 0.000 0.827 244 A HN 0.640 nan 8.150 nan 0.000 0.443 245 A N -0.692 122.112 122.820 -0.026 0.000 2.248 245 A HA -0.027 4.293 4.320 0.000 0.000 0.210 245 A C 1.748 179.310 177.584 -0.036 0.000 1.174 245 A CA 1.336 53.369 52.037 -0.006 0.000 0.750 245 A CB -0.364 18.647 19.000 0.019 0.000 0.780 245 A HN 0.687 nan 8.150 nan 0.000 0.478 246 E N -0.649 119.500 120.200 -0.085 0.000 2.132 246 E HA -0.012 4.338 4.350 0.000 0.000 0.193 246 E C 2.130 178.636 176.600 -0.156 0.000 0.951 246 E CA 0.094 56.431 56.400 -0.104 0.000 0.843 246 E CB -0.089 29.546 29.700 -0.108 0.000 0.807 246 E HN 0.524 nan 8.360 nan 0.000 0.467 247 R N 1.295 121.673 120.500 -0.203 0.000 2.091 247 R HA -0.112 4.228 4.340 0.000 0.000 0.238 247 R C 2.406 178.612 176.300 -0.156 0.000 1.136 247 R CA 1.280 57.241 56.100 -0.231 0.000 0.959 247 R CB -0.439 29.690 30.300 -0.286 0.000 0.856 247 R HN 0.076 nan 8.270 nan 0.000 0.437 248 A N 1.753 124.531 122.820 -0.069 0.000 1.841 248 A HA -0.152 4.168 4.320 0.000 0.000 0.216 248 A C 2.492 180.135 177.584 0.098 0.000 1.199 248 A CA 1.839 53.905 52.037 0.048 0.000 0.621 248 A CB -1.040 18.009 19.000 0.081 0.000 0.835 248 A HN 0.397 nan 8.150 nan 0.000 0.445 249 A N -0.626 122.211 122.820 0.030 0.000 1.997 249 A HA -0.152 4.169 4.320 0.000 0.000 0.221 249 A C 2.158 179.680 177.584 -0.103 0.000 1.172 249 A CA 1.823 53.863 52.037 0.005 0.000 0.645 249 A CB -0.651 18.334 19.000 -0.025 0.000 0.813 249 A HN 0.515 nan 8.150 nan 0.000 0.454 250 L N -2.481 118.579 121.223 -0.272 0.000 2.240 250 L HA -0.035 4.305 4.340 0.000 0.000 0.211 250 L C 2.381 178.712 176.870 -0.899 0.000 1.106 250 L CA 0.899 55.326 54.840 -0.688 0.000 0.793 250 L CB -0.457 41.088 42.059 -0.857 0.000 0.927 250 L HN 0.524 nan 8.230 nan 0.000 0.446 251 F N 0.467 120.054 119.950 -0.606 0.000 2.046 251 F HA -0.251 4.276 4.527 0.000 0.000 0.297 251 F C 1.997 177.516 175.800 -0.469 0.000 1.123 251 F CA 1.746 59.413 58.000 -0.555 0.000 1.199 251 F CB -0.479 38.188 39.000 -0.555 0.000 0.972 251 F HN -0.040 nan 8.300 nan 0.000 0.474 252 W N 0.635 121.823 121.300 -0.187 0.000 2.418 252 W HA -0.022 4.638 4.660 0.000 0.000 0.292 252 W C 2.760 179.159 176.519 -0.201 0.000 1.213 252 W CA 1.350 58.560 57.345 -0.225 0.000 1.283 252 W CB -0.665 28.728 29.460 -0.111 0.000 1.119 252 W HN -0.053 nan 8.180 nan 0.000 0.542 253 R N -0.259 120.241 120.500 0.001 0.000 2.127 253 R HA -0.207 4.133 4.340 0.000 0.000 0.238 253 R C 1.737 178.150 176.300 0.188 0.000 1.134 253 R CA 2.037 58.180 56.100 0.072 0.000 0.975 253 R CB -0.627 29.685 30.300 0.019 0.000 0.865 253 R HN 0.142 nan 8.270 nan 0.000 0.447 254 W N 0.007 121.244 121.300 -0.106 0.000 2.576 254 W HA 0.127 4.787 4.660 0.000 0.000 0.270 254 W C 2.015 178.418 176.519 -0.193 0.000 1.255 254 W CA 0.796 58.054 57.345 -0.145 0.000 1.314 254 W CB -0.836 28.510 29.460 -0.189 0.000 1.101 254 W HN 0.101 nan 8.180 nan 0.000 0.595 255 T N 0.867 115.357 114.554 -0.106 0.000 2.735 255 T HA -0.101 4.249 4.350 0.000 0.000 0.256 255 T C 1.748 176.474 174.700 0.043 0.000 1.042 255 T CA 1.708 63.703 62.100 -0.175 0.000 1.147 255 T CB -0.353 68.200 68.868 -0.525 0.000 0.865 255 T HN 0.143 nan 8.240 nan 0.000 0.421 256 M N -0.413 119.289 119.600 0.170 0.000 2.333 256 M HA 0.580 5.060 4.480 0.000 0.000 0.257 256 M C 1.642 178.144 176.300 0.336 0.000 1.078 256 M CA 0.506 55.978 55.300 0.286 0.000 1.005 256 M CB 0.696 33.558 32.600 0.437 0.000 1.444 256 M HN 0.372 nan 8.290 nan 0.000 0.496 257 G N 2.254 111.224 108.800 0.283 0.000 2.284 257 G HA2 -0.267 3.693 3.960 0.000 0.000 0.230 257 G HA3 -0.267 3.693 3.960 0.000 0.000 0.230 257 G C 0.037 175.153 174.900 0.361 0.000 1.021 257 G CA 0.354 45.612 45.100 0.263 0.000 0.619 257 G HN 0.753 nan 8.290 nan 0.000 0.510 258 F N 0.574 120.564 119.950 0.067 0.000 2.691 258 F HA 0.840 5.367 4.527 0.000 0.000 0.334 258 F C -0.413 175.411 175.800 0.040 0.000 1.107 258 F CA -0.780 57.251 58.000 0.051 0.000 0.991 258 F CB 1.504 40.525 39.000 0.036 0.000 1.400 258 F HN 0.417 nan 8.300 nan 0.000 0.503 259 N N 0.835 119.443 118.700 -0.153 0.000 3.116 259 N HA 0.579 5.319 4.740 0.000 0.000 0.244 259 N C -1.911 173.482 175.510 -0.195 0.000 1.485 259 N CA -0.642 52.230 53.050 -0.296 0.000 0.884 259 N CB 1.658 40.097 38.487 -0.080 0.000 1.415 259 N HN 1.044 nan 8.380 nan 0.000 0.524 260 A N -0.067 122.625 122.820 -0.214 0.000 2.452 260 A HA 0.851 5.171 4.320 0.000 0.000 0.285 260 A C -0.069 177.514 177.584 -0.002 0.000 1.209 260 A CA -0.109 51.886 52.037 -0.071 0.000 0.940 260 A CB 0.347 19.245 19.000 -0.169 0.000 1.440 260 A HN 0.918 nan 8.150 nan 0.000 0.480 261 T N -3.425 111.155 114.554 0.044 0.000 2.887 261 T HA 0.421 4.771 4.350 0.000 0.000 0.288 261 T C 0.744 175.471 174.700 0.044 0.000 1.021 261 T CA -0.166 61.963 62.100 0.048 0.000 1.000 261 T CB 1.160 70.070 68.868 0.070 0.000 1.034 261 T HN 0.584 nan 8.240 nan 0.000 0.467 262 M N 0.957 120.591 119.600 0.056 0.000 2.195 262 M HA -0.171 4.309 4.480 0.000 0.000 0.254 262 M C 1.795 178.174 176.300 0.131 0.000 1.083 262 M CA 2.040 57.392 55.300 0.087 0.000 1.069 262 M CB -0.824 31.836 32.600 0.100 0.000 1.364 262 M HN 0.935 nan 8.290 nan 0.000 0.403 263 E N -1.635 118.643 120.200 0.130 0.000 2.021 263 E HA -0.020 4.330 4.350 0.000 0.000 0.191 263 E C 2.054 178.751 176.600 0.161 0.000 0.971 263 E CA 0.849 57.360 56.400 0.185 0.000 0.825 263 E CB -0.840 28.934 29.700 0.123 0.000 0.788 263 E HN 0.492 nan 8.360 nan 0.000 0.460 264 G N 1.974 110.851 108.800 0.129 0.000 2.596 264 G HA2 -0.349 3.611 3.960 0.000 0.000 0.223 264 G HA3 -0.349 3.611 3.960 0.000 0.000 0.223 264 G C 1.549 176.594 174.900 0.242 0.000 1.120 264 G CA 1.305 46.505 45.100 0.168 0.000 0.752 264 G HN 0.431 nan 8.290 nan 0.000 0.596 265 I N 0.708 121.318 120.570 0.066 0.000 2.194 265 I HA -0.232 3.938 4.170 0.000 0.000 0.246 265 I C 2.404 178.427 176.117 -0.156 0.000 1.093 265 I CA 1.742 62.979 61.300 -0.104 0.000 1.355 265 I CB -0.574 37.176 38.000 -0.416 0.000 1.046 265 I HN 0.403 nan 8.210 nan 0.000 0.413 266 H N -0.387 118.665 119.070 -0.031 0.000 2.457 266 H HA 0.047 4.603 4.556 0.000 0.000 0.294 266 H C 2.182 177.530 175.328 0.033 0.000 1.064 266 H CA 1.011 57.015 56.048 -0.073 0.000 1.330 266 H CB -0.122 29.593 29.762 -0.078 0.000 1.395 266 H HN 0.294 nan 8.280 nan 0.000 0.541 267 R N -0.490 120.125 120.500 0.192 0.000 2.189 267 R HA -0.124 4.216 4.340 0.000 0.000 0.218 267 R C 1.093 177.506 176.300 0.188 0.000 1.074 267 R CA 0.991 57.200 56.100 0.183 0.000 0.991 267 R CB 0.001 30.372 30.300 0.118 0.000 0.883 267 R HN 0.413 nan 8.270 nan 0.000 0.457 268 W N 0.392 121.743 121.300 0.084 0.000 2.501 268 W HA 0.076 4.736 4.660 0.000 0.000 0.309 268 W C 2.529 179.088 176.519 0.067 0.000 1.165 268 W CA 0.949 58.344 57.345 0.083 0.000 1.381 268 W CB -0.768 28.676 29.460 -0.027 0.000 1.142 268 W HN 0.039 nan 8.180 nan 0.000 0.509 269 A N 0.559 123.500 122.820 0.202 0.000 1.940 269 A HA -0.305 4.015 4.320 0.000 0.000 0.221 269 A C 1.949 179.550 177.584 0.028 0.000 1.190 269 A CA 2.305 54.358 52.037 0.026 0.000 0.647 269 A CB -1.192 17.729 19.000 -0.132 0.000 0.821 269 A HN 0.427 nan 8.150 nan 0.000 0.457 270 I N -2.368 118.223 120.570 0.035 0.000 2.163 270 I HA -0.235 3.935 4.170 0.000 0.000 0.240 270 I C 2.360 178.417 176.117 -0.098 0.000 1.081 270 I CA 1.666 62.930 61.300 -0.060 0.000 1.353 270 I CB -0.185 37.751 38.000 -0.106 0.000 1.054 270 I HN 0.587 nan 8.210 nan 0.000 0.407 271 W N 0.176 121.476 121.300 -0.000 0.000 2.363 271 W HA -0.248 4.412 4.660 0.000 0.000 0.296 271 W C 2.472 178.967 176.519 -0.040 0.000 1.212 271 W CA 1.192 58.508 57.345 -0.048 0.000 1.260 271 W CB -0.454 28.948 29.460 -0.098 0.000 1.131 271 W HN 0.215 nan 8.180 nan 0.000 0.530 272 M N 0.898 120.665 119.600 0.277 0.000 2.144 272 M HA -0.163 4.317 4.480 0.000 0.000 0.260 272 M C 1.897 178.308 176.300 0.184 0.000 1.067 272 M CA 2.329 57.804 55.300 0.291 0.000 1.095 272 M CB -0.815 31.967 32.600 0.304 0.000 1.365 272 M HN -0.038 nan 8.290 nan 0.000 0.406 273 A N -0.869 122.008 122.820 0.094 0.000 1.850 273 A HA 0.025 4.345 4.320 0.000 0.000 0.212 273 A C 2.106 179.696 177.584 0.009 0.000 1.208 273 A CA 1.631 53.703 52.037 0.060 0.000 0.609 273 A CB -1.512 17.506 19.000 0.029 0.000 0.860 273 A HN 0.621 nan 8.150 nan 0.000 0.448 274 V N -1.083 118.802 119.914 -0.049 0.000 2.439 274 V HA -0.252 3.868 4.120 0.000 0.000 0.253 274 V C 2.121 178.168 176.094 -0.079 0.000 1.074 274 V CA 2.108 64.360 62.300 -0.080 0.000 1.076 274 V CB -1.191 30.500 31.823 -0.219 0.000 0.664 274 V HN 0.422 nan 8.190 nan 0.000 0.461 275 L N -0.393 120.740 121.223 -0.150 0.000 2.549 275 L HA -0.050 4.290 4.340 0.000 0.000 0.229 275 L C 2.360 179.056 176.870 -0.290 0.000 1.158 275 L CA 0.573 55.191 54.840 -0.370 0.000 0.842 275 L CB -0.291 41.181 42.059 -0.978 0.000 0.952 275 L HN 0.295 nan 8.230 nan 0.000 0.452 276 V N -0.671 119.208 119.914 -0.058 0.000 2.273 276 V HA -0.216 3.904 4.120 0.000 0.000 0.242 276 V C 2.618 178.763 176.094 0.085 0.000 1.035 276 V CA 2.246 64.592 62.300 0.077 0.000 1.013 276 V CB -0.712 31.172 31.823 0.102 0.000 0.652 276 V HN 0.611 nan 8.190 nan 0.000 0.452 277 T N -1.479 113.129 114.554 0.088 0.000 2.904 277 T HA -0.044 4.306 4.350 0.000 0.000 0.267 277 T C 1.861 176.702 174.700 0.235 0.000 1.059 277 T CA 1.015 63.194 62.100 0.132 0.000 1.137 277 T CB -0.344 68.608 68.868 0.140 0.000 0.879 277 T HN 0.246 nan 8.240 nan 0.000 0.467 278 L N 1.680 123.019 121.223 0.193 0.000 1.910 278 L HA -0.141 4.199 4.340 0.000 0.000 0.221 278 L C 3.330 180.338 176.870 0.230 0.000 1.084 278 L CA 2.290 57.257 54.840 0.212 0.000 0.779 278 L CB -1.339 40.738 42.059 0.030 0.000 0.888 278 L HN 0.467 nan 8.230 nan 0.000 0.432 279 T N -2.037 112.606 114.554 0.148 0.000 2.649 279 T HA -0.245 4.105 4.350 0.000 0.000 0.268 279 T C 1.821 176.624 174.700 0.172 0.000 1.036 279 T CA 1.394 63.635 62.100 0.235 0.000 1.157 279 T CB -1.599 67.491 68.868 0.369 0.000 0.861 279 T HN 0.514 nan 8.240 nan 0.000 0.445 280 G N 1.822 110.718 108.800 0.160 0.000 2.672 280 G HA2 -0.080 3.880 3.960 0.000 0.000 0.218 280 G HA3 -0.080 3.880 3.960 0.000 0.000 0.218 280 G C 1.801 176.708 174.900 0.013 0.000 1.238 280 G CA 1.264 46.419 45.100 0.091 0.000 0.791 280 G HN 0.771 nan 8.290 nan 0.000 0.606 281 G N 1.083 109.893 108.800 0.016 0.000 2.599 281 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 281 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 281 G C 1.805 176.595 174.900 -0.183 0.000 1.193 281 G CA 1.161 46.080 45.100 -0.301 0.000 0.778 281 G HN 0.481 nan 8.290 nan 0.000 0.589 282 I N 1.300 121.922 120.570 0.088 0.000 2.087 282 I HA -0.239 3.931 4.170 0.000 0.000 0.240 282 I C 3.147 179.065 176.117 -0.332 0.000 1.054 282 I CA 1.422 62.617 61.300 -0.176 0.000 1.311 282 I CB -0.794 36.812 38.000 -0.657 0.000 1.024 282 I HN 0.286 nan 8.210 nan 0.000 0.402 283 G N 1.136 109.731 108.800 -0.341 0.000 2.469 283 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 283 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 283 G C 1.584 176.484 174.900 -0.000 0.000 1.150 283 G CA 0.640 45.697 45.100 -0.071 0.000 0.763 283 G HN 0.238 nan 8.290 nan 0.000 0.561 284 I N 0.312 120.843 120.570 -0.066 0.000 2.315 284 I HA -0.044 4.126 4.170 0.000 0.000 0.248 284 I C 2.606 178.742 176.117 0.031 0.000 1.117 284 I CA 0.642 61.907 61.300 -0.059 0.000 1.404 284 I CB -0.885 37.006 38.000 -0.181 0.000 1.071 284 I HN 0.144 nan 8.210 nan 0.000 0.419 285 L N 0.969 122.169 121.223 -0.039 0.000 2.046 285 L HA -0.144 4.197 4.340 0.000 0.000 0.208 285 L C 2.274 179.201 176.870 0.094 0.000 1.077 285 L CA 1.780 56.619 54.840 -0.000 0.000 0.747 285 L CB -0.803 41.233 42.059 -0.038 0.000 0.896 285 L HN 0.135 nan 8.230 nan 0.000 0.432 286 L N -0.889 120.418 121.223 0.140 0.000 2.275 286 L HA -0.064 4.276 4.340 0.000 0.000 0.215 286 L C 0.992 178.017 176.870 0.259 0.000 1.119 286 L CA 0.044 55.010 54.840 0.209 0.000 0.790 286 L CB -0.581 41.668 42.059 0.316 0.000 0.919 286 L HN 0.091 nan 8.230 nan 0.000 0.443 287 S N -0.063 115.854 115.700 0.362 0.000 2.531 287 S HA 0.359 4.829 4.470 0.000 0.000 0.279 287 S C 1.224 176.016 174.600 0.321 0.000 1.305 287 S CA 0.285 58.742 58.200 0.427 0.000 1.058 287 S CB 1.138 64.618 63.200 0.466 0.000 0.899 287 S HN 0.548 nan 8.310 nan 0.000 0.493 288 G N 2.944 111.955 108.800 0.352 0.000 2.609 288 G HA2 -0.417 3.543 3.960 0.000 0.000 0.235 288 G HA3 -0.417 3.543 3.960 0.000 0.000 0.235 288 G C 1.261 176.191 174.900 0.049 0.000 1.177 288 G CA 1.337 46.554 45.100 0.195 0.000 0.707 288 G HN 0.898 nan 8.290 nan 0.000 0.513 289 T N -1.302 113.296 114.554 0.073 0.000 2.698 289 T HA 0.203 4.553 4.350 0.000 0.000 0.260 289 T C 2.238 176.942 174.700 0.007 0.000 1.044 289 T CA 2.804 64.924 62.100 0.034 0.000 1.149 289 T CB -0.394 68.504 68.868 0.051 0.000 0.864 289 T HN 0.735 nan 8.240 nan 0.000 0.419 290 V N 0.550 120.467 119.914 0.004 0.000 2.672 290 V HA 0.301 4.421 4.120 0.000 0.000 0.242 290 V C 0.889 176.910 176.094 -0.121 0.000 1.059 290 V CA 0.111 62.397 62.300 -0.024 0.000 1.081 290 V CB 0.380 32.214 31.823 0.017 0.000 0.752 290 V HN 0.373 nan 8.190 nan 0.000 0.472 291 V N 0.630 120.386 119.914 -0.264 0.000 2.513 291 V HA 0.402 4.522 4.120 0.000 0.000 0.299 291 V C 0.320 176.158 176.094 -0.428 0.000 1.035 291 V CA -0.308 61.670 62.300 -0.537 0.000 0.889 291 V CB 1.679 32.641 31.823 -1.434 0.000 0.988 291 V HN 0.242 nan 8.190 nan 0.000 0.440 292 D N 1.671 121.855 120.400 -0.361 0.000 2.269 292 D HA 0.062 4.702 4.640 0.000 0.000 0.220 292 D C 0.636 176.741 176.300 -0.324 0.000 0.962 292 D CA 0.930 54.734 54.000 -0.326 0.000 0.884 292 D CB 0.299 40.964 40.800 -0.225 0.000 1.023 292 D HN 0.511 nan 8.370 nan 0.000 0.484 293 N N -0.298 118.248 118.700 -0.258 0.000 2.461 293 N HA 0.036 4.776 4.740 0.000 0.000 0.284 293 N C -0.433 175.049 175.510 -0.047 0.000 1.049 293 N CA -0.398 52.597 53.050 -0.091 0.000 0.889 293 N CB 0.682 39.171 38.487 0.004 0.000 1.365 293 N HN 0.017 nan 8.380 nan 0.000 0.499 294 W N 2.156 123.557 121.300 0.168 0.000 2.467 294 W HA -0.040 4.620 4.660 0.000 0.000 0.275 294 W C 1.719 178.403 176.519 0.274 0.000 1.239 294 W CA 0.193 57.662 57.345 0.206 0.000 1.266 294 W CB -0.194 29.376 29.460 0.184 0.000 1.112 294 W HN 0.680 nan 8.180 nan 0.000 0.576 295 Y N 0.774 121.268 120.300 0.324 0.000 2.114 295 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 295 Y C 2.260 178.173 175.900 0.023 0.000 1.143 295 Y CA 2.223 60.341 58.100 0.029 0.000 1.135 295 Y CB -0.911 37.528 38.460 -0.036 0.000 0.980 295 Y HN -0.228 nan 8.280 nan 0.000 0.499 296 V N -0.483 119.477 119.914 0.076 0.000 2.255 296 V HA -0.350 3.770 4.120 0.000 0.000 0.247 296 V C 2.104 178.217 176.094 0.033 0.000 1.051 296 V CA 2.167 64.469 62.300 0.003 0.000 1.018 296 V CB -1.231 30.648 31.823 0.093 0.000 0.641 296 V HN 0.738 nan 8.190 nan 0.000 0.445 297 W N 1.147 122.401 121.300 -0.076 0.000 2.364 297 W HA -0.129 4.531 4.660 0.000 0.000 0.281 297 W C 2.182 178.677 176.519 -0.041 0.000 1.219 297 W CA 1.566 58.860 57.345 -0.085 0.000 1.220 297 W CB -0.363 28.976 29.460 -0.203 0.000 1.127 297 W HN 0.265 nan 8.180 nan 0.000 0.556 298 G N -0.742 108.236 108.800 0.296 0.000 2.408 298 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 298 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 298 G C 1.384 176.237 174.900 -0.078 0.000 1.156 298 G CA 0.620 45.825 45.100 0.176 0.000 0.793 298 G HN 0.204 nan 8.290 nan 0.000 0.535 299 Q N 0.602 120.249 119.800 -0.255 0.000 2.291 299 Q HA -0.010 4.330 4.340 0.000 0.000 0.205 299 Q C 1.920 177.838 176.000 -0.135 0.000 0.970 299 Q CA 0.768 56.421 55.803 -0.250 0.000 0.876 299 Q CB -0.306 28.233 28.738 -0.331 0.000 0.935 299 Q HN 0.661 nan 8.270 nan 0.000 0.455 300 N N -0.556 118.093 118.700 -0.086 0.000 2.422 300 N HA -0.029 4.711 4.740 0.000 0.000 0.181 300 N C -0.110 175.215 175.510 -0.308 0.000 1.080 300 N CA 0.027 52.989 53.050 -0.147 0.000 0.893 300 N CB 0.283 38.683 38.487 -0.144 0.000 0.973 300 N HN 0.221 nan 8.380 nan 0.000 0.456 301 H N 0.000 118.856 119.070 -0.356 0.000 2.539 301 H HA 0.000 4.556 4.556 0.000 0.000 0.296 301 H CA 0.000 55.849 56.048 -0.331 0.000 1.023 301 H CB 0.000 29.393 29.762 -0.614 0.000 1.292 301 H HN 0.000 nan 8.280 nan 0.000 0.496