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 1x0k_1_1 DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.715 174.700 0.025 0.000 1.109 5 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 5 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 6 G N 2.252 111.071 108.800 0.032 0.000 2.866 6 G HA2 0.577 4.538 3.960 0.001 0.000 0.291 6 G HA3 0.577 4.538 3.960 0.001 0.000 0.291 6 G C 0.017 175.018 174.900 0.169 0.000 1.476 6 G CA -0.624 44.544 45.100 0.114 0.000 1.048 6 G HN 0.632 nan 8.290 nan 0.000 0.542 7 R N 2.368 122.985 120.500 0.194 0.000 2.834 7 R HA 0.174 4.515 4.340 0.001 0.000 0.129 7 R C -1.134 175.363 176.300 0.329 0.000 0.870 7 R CA 0.367 56.596 56.100 0.216 0.000 1.989 7 R CB 0.151 30.520 30.300 0.116 0.000 1.647 7 R HN 0.356 nan 8.270 nan 0.000 0.512 8 P HA -0.129 nan 4.420 nan 0.000 0.223 8 P C 0.384 177.790 177.300 0.177 0.000 1.151 8 P CA 1.174 64.436 63.100 0.271 0.000 0.787 8 P CB 0.080 31.887 31.700 0.178 0.000 0.788 9 E N 0.422 120.741 120.200 0.198 0.000 2.502 9 E HA -0.123 4.227 4.350 0.001 0.000 0.194 9 E C 1.879 178.459 176.600 -0.033 0.000 1.062 9 E CA 0.171 56.664 56.400 0.156 0.000 0.867 9 E CB -1.316 28.556 29.700 0.286 0.000 0.888 9 E HN 0.476 nan 8.360 nan 0.000 0.510 10 W N 1.400 122.697 121.300 -0.006 0.000 2.308 10 W HA -0.255 4.405 4.660 0.000 0.000 0.301 10 W C 1.518 177.963 176.519 -0.123 0.000 1.220 10 W CA 0.811 58.133 57.345 -0.038 0.000 1.240 10 W CB -1.052 28.388 29.460 -0.032 0.000 1.142 10 W HN 0.071 nan 8.180 nan 0.000 0.521 11 I N 1.031 120.458 120.570 -1.904 0.000 2.208 11 I HA -0.201 3.969 4.170 0.001 0.000 0.245 11 I C 2.209 177.683 176.117 -1.073 0.000 1.097 11 I CA 1.718 61.802 61.300 -2.026 0.000 1.363 11 I CB -0.851 35.942 38.000 -2.012 0.000 1.051 11 I HN 0.038 nan 8.210 nan 0.000 0.413 12 W N -0.166 120.928 121.300 -0.342 0.000 2.518 12 W HA 0.010 4.670 4.660 -0.000 0.000 0.273 12 W C 2.291 178.797 176.519 -0.023 0.000 1.247 12 W CA 0.172 57.434 57.345 -0.139 0.000 1.288 12 W CB -0.506 28.916 29.460 -0.063 0.000 1.107 12 W HN 0.053 nan 8.180 nan 0.000 0.586 13 L N 0.394 121.684 121.223 0.111 0.000 2.005 13 L HA -0.172 4.168 4.340 0.001 0.000 0.207 13 L C 2.734 179.707 176.870 0.171 0.000 1.072 13 L CA 1.411 56.353 54.840 0.170 0.000 0.744 13 L CB -1.442 40.643 42.059 0.043 0.000 0.895 13 L HN 0.012 nan 8.230 nan 0.000 0.433 14 A N 0.018 122.874 122.820 0.060 0.000 1.902 14 A HA -0.222 4.099 4.320 0.001 0.000 0.217 14 A C 2.220 179.829 177.584 0.042 0.000 1.181 14 A CA 1.703 53.787 52.037 0.079 0.000 0.623 14 A CB -0.677 18.390 19.000 0.112 0.000 0.818 14 A HN 0.339 nan 8.150 nan 0.000 0.443 15 L N -0.116 121.095 121.223 -0.019 0.000 2.141 15 L HA 0.058 4.399 4.340 0.001 0.000 0.209 15 L C 2.335 179.213 176.870 0.013 0.000 1.094 15 L CA 1.999 56.842 54.840 0.006 0.000 0.763 15 L CB -0.798 41.276 42.059 0.026 0.000 0.908 15 L HN 0.289 nan 8.230 nan 0.000 0.437 16 G N -1.871 106.939 108.800 0.017 0.000 2.408 16 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 16 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 16 G C 1.435 176.184 174.900 -0.251 0.000 1.150 16 G CA 1.081 46.024 45.100 -0.261 0.000 0.776 16 G HN 0.398 nan 8.290 nan 0.000 0.542 17 T N 1.699 116.267 114.554 0.025 0.000 2.674 17 T HA -0.013 4.338 4.350 0.001 0.000 0.265 17 T C 2.851 177.671 174.700 0.199 0.000 1.039 17 T CA 1.664 63.851 62.100 0.145 0.000 1.150 17 T CB -0.477 68.481 68.868 0.151 0.000 0.864 17 T HN 0.363 nan 8.240 nan 0.000 0.427 18 A N 1.411 124.304 122.820 0.121 0.000 1.873 18 A HA -0.080 4.241 4.320 0.001 0.000 0.218 18 A C 2.335 179.941 177.584 0.038 0.000 1.193 18 A CA 1.548 53.638 52.037 0.088 0.000 0.629 18 A CB -1.060 17.971 19.000 0.052 0.000 0.826 18 A HN 0.490 nan 8.150 nan 0.000 0.447 19 L N -1.301 119.921 121.223 -0.002 0.000 2.042 19 L HA -0.244 4.096 4.340 0.001 0.000 0.210 19 L C 2.862 179.717 176.870 -0.025 0.000 1.076 19 L CA 1.290 56.110 54.840 -0.032 0.000 0.749 19 L CB -0.558 41.470 42.059 -0.052 0.000 0.893 19 L HN 0.343 nan 8.230 nan 0.000 0.432 20 M N -0.340 119.259 119.600 -0.001 0.000 2.132 20 M HA -0.082 4.398 4.480 0.001 0.000 0.263 20 M C 2.399 178.736 176.300 0.061 0.000 1.065 20 M CA 1.868 57.206 55.300 0.063 0.000 1.122 20 M CB -1.811 30.864 32.600 0.124 0.000 1.365 20 M HN 0.300 nan 8.290 nan 0.000 0.411 21 G N 0.073 108.901 108.800 0.047 0.000 2.421 21 G HA2 -0.143 3.818 3.960 0.001 0.000 0.216 21 G HA3 -0.143 3.818 3.960 0.001 0.000 0.216 21 G C 1.687 176.488 174.900 -0.165 0.000 1.171 21 G CA 0.423 45.373 45.100 -0.250 0.000 0.775 21 G HN 0.395 nan 8.290 nan 0.000 0.543 22 L N 0.778 121.948 121.223 -0.089 0.000 2.093 22 L HA 0.021 4.362 4.340 0.001 0.000 0.208 22 L C 3.177 179.990 176.870 -0.095 0.000 1.085 22 L CA 0.951 55.744 54.840 -0.078 0.000 0.755 22 L CB -0.751 41.270 42.059 -0.064 0.000 0.904 22 L HN 0.342 nan 8.230 nan 0.000 0.435 23 G N -0.488 108.238 108.800 -0.123 0.000 2.422 23 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 23 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 23 G C 1.562 176.300 174.900 -0.271 0.000 1.146 23 G CA 1.310 46.259 45.100 -0.252 0.000 0.769 23 G HN 0.284 nan 8.290 nan 0.000 0.547 24 T N 1.423 115.946 114.554 -0.052 0.000 2.614 24 T HA -0.050 4.300 4.350 0.001 0.000 0.263 24 T C 2.403 177.121 174.700 0.030 0.000 1.055 24 T CA 1.001 63.139 62.100 0.062 0.000 1.162 24 T CB -0.387 68.483 68.868 0.004 0.000 0.863 24 T HN 0.129 nan 8.240 nan 0.000 0.414 25 L N -0.142 121.059 121.223 -0.037 0.000 2.010 25 L HA -0.232 4.108 4.340 0.001 0.000 0.219 25 L C 2.451 179.333 176.870 0.020 0.000 1.077 25 L CA 2.095 56.924 54.840 -0.019 0.000 0.773 25 L CB -0.662 41.374 42.059 -0.040 0.000 0.892 25 L HN 0.312 nan 8.230 nan 0.000 0.436 26 Y N -0.032 120.195 120.300 -0.121 0.000 2.114 26 Y HA -0.321 4.229 4.550 0.001 0.000 0.282 26 Y C 2.309 178.228 175.900 0.032 0.000 1.165 26 Y CA 1.542 59.575 58.100 -0.110 0.000 1.148 26 Y CB -0.503 37.808 38.460 -0.248 0.000 0.972 26 Y HN -0.005 nan 8.280 nan 0.000 0.504 27 F N -0.162 119.733 119.950 -0.092 0.000 2.134 27 F HA -0.215 4.312 4.527 0.001 0.000 0.299 27 F C 2.458 178.230 175.800 -0.046 0.000 1.097 27 F CA 1.117 59.066 58.000 -0.086 0.000 1.264 27 F CB -1.335 37.721 39.000 0.093 0.000 1.001 27 F HN 0.106 nan 8.300 nan 0.000 0.479 28 L N -0.403 120.916 121.223 0.160 0.000 1.990 28 L HA -0.197 4.144 4.340 0.001 0.000 0.213 28 L C 0.857 177.713 176.870 -0.025 0.000 1.072 28 L CA 0.861 55.738 54.840 0.061 0.000 0.755 28 L CB -0.599 41.481 42.059 0.036 0.000 0.889 28 L HN -0.203 nan 8.230 nan 0.000 0.432 29 V N 1.078 120.962 119.914 -0.050 0.000 2.157 29 V HA -0.022 4.098 4.120 0.001 0.000 0.241 29 V C 0.798 176.802 176.094 -0.150 0.000 1.349 29 V CA 0.801 63.056 62.300 -0.076 0.000 1.319 29 V CB -0.214 31.590 31.823 -0.031 0.000 1.421 29 V HN 0.441 nan 8.190 nan 0.000 0.501 30 K N 1.742 122.050 120.400 -0.153 0.000 1.264 30 K HA -0.015 4.305 4.320 0.001 0.000 0.080 30 K C 1.559 177.930 176.600 -0.382 0.000 2.346 30 K CA 0.651 56.839 56.287 -0.165 0.000 1.000 30 K CB -0.602 31.821 32.500 -0.127 0.000 2.597 30 K HN 0.583 nan 8.250 nan 0.000 0.336 31 G N 1.387 109.878 108.800 -0.515 0.000 2.939 31 G HA2 0.044 4.004 3.960 0.001 0.000 0.210 31 G HA3 0.044 4.004 3.960 0.001 0.000 0.210 31 G C 1.195 175.833 174.900 -0.436 0.000 1.160 31 G CA 0.005 44.536 45.100 -0.947 0.000 0.770 31 G HN 0.054 nan 8.290 nan 0.000 0.543 32 M N 1.032 120.486 119.600 -0.244 0.000 2.115 32 M HA -0.038 4.443 4.480 0.001 0.000 0.258 32 M C 2.819 179.054 176.300 -0.109 0.000 1.071 32 M CA 1.967 57.187 55.300 -0.134 0.000 1.100 32 M CB -0.641 31.907 32.600 -0.086 0.000 1.292 32 M HN 0.243 nan 8.290 nan 0.000 0.415 33 G N -0.079 108.663 108.800 -0.097 0.000 2.443 33 G HA2 -0.019 3.941 3.960 0.001 0.000 0.219 33 G HA3 -0.019 3.941 3.960 0.001 0.000 0.219 33 G C 0.562 175.441 174.900 -0.035 0.000 1.131 33 G CA -0.028 45.040 45.100 -0.053 0.000 0.775 33 G HN 0.283 nan 8.290 nan 0.000 0.547 34 V N 1.912 121.785 119.914 -0.069 0.000 2.583 34 V HA 0.041 4.161 4.120 0.001 0.000 0.302 34 V C 1.459 177.582 176.094 0.049 0.000 1.033 34 V CA 1.157 63.469 62.300 0.021 0.000 1.194 34 V CB 0.934 32.715 31.823 -0.071 0.000 0.879 34 V HN 0.472 nan 8.190 nan 0.000 0.482 35 S N 1.852 117.617 115.700 0.108 0.000 2.539 35 S HA 0.064 4.534 4.470 0.001 0.000 0.226 35 S C 0.570 175.242 174.600 0.119 0.000 1.054 35 S CA -0.080 58.170 58.200 0.083 0.000 0.910 35 S CB -0.072 63.161 63.200 0.055 0.000 0.818 35 S HN 0.768 nan 8.310 nan 0.000 0.490 36 D N 4.959 125.485 120.400 0.210 0.000 2.451 36 D HA 0.122 4.762 4.640 0.001 0.000 0.254 36 D C -1.157 175.234 176.300 0.151 0.000 1.204 36 D CA -1.567 52.569 54.000 0.227 0.000 0.896 36 D CB 0.995 42.062 40.800 0.444 0.000 1.136 36 D HN 0.073 nan 8.370 nan 0.000 0.499 37 P HA -0.152 nan 4.420 nan 0.000 0.221 37 P C 0.380 177.698 177.300 0.029 0.000 1.145 37 P CA 0.881 64.012 63.100 0.051 0.000 0.795 37 P CB 0.458 32.178 31.700 0.034 0.000 0.775 38 D N -0.153 120.282 120.400 0.057 0.000 2.197 38 D HA 0.030 4.670 4.640 0.001 0.000 0.212 38 D C 2.203 178.553 176.300 0.083 0.000 0.963 38 D CA 1.184 55.199 54.000 0.026 0.000 0.864 38 D CB -0.689 40.166 40.800 0.092 0.000 1.009 38 D HN 0.026 nan 8.370 nan 0.000 0.479 39 A N 1.253 124.129 122.820 0.094 0.000 1.978 39 A HA -0.216 4.105 4.320 0.001 0.000 0.220 39 A C 2.049 179.760 177.584 0.213 0.000 1.170 39 A CA 1.593 53.648 52.037 0.030 0.000 0.636 39 A CB -0.463 18.339 19.000 -0.331 0.000 0.810 39 A HN 0.130 nan 8.150 nan 0.000 0.448 40 K N -0.132 120.360 120.400 0.152 0.000 2.032 40 K HA -0.213 4.107 4.320 0.001 0.000 0.209 40 K C 2.099 178.757 176.600 0.096 0.000 1.048 40 K CA 1.924 58.293 56.287 0.136 0.000 0.927 40 K CB -0.208 32.332 32.500 0.067 0.000 0.712 40 K HN 0.440 nan 8.250 nan 0.000 0.441 41 K N -0.392 119.991 120.400 -0.028 0.000 2.032 41 K HA -0.159 4.162 4.320 0.001 0.000 0.209 41 K C 1.996 178.519 176.600 -0.128 0.000 1.048 41 K CA 2.000 58.200 56.287 -0.145 0.000 0.927 41 K CB -0.217 32.078 32.500 -0.340 0.000 0.712 41 K HN 0.081 nan 8.250 nan 0.000 0.441 42 F N -0.569 119.346 119.950 -0.059 0.000 2.171 42 F HA -0.192 4.335 4.527 0.001 0.000 0.300 42 F C 2.007 177.702 175.800 -0.175 0.000 1.090 42 F CA 1.226 59.142 58.000 -0.140 0.000 1.293 42 F CB -0.604 38.243 39.000 -0.254 0.000 1.013 42 F HN 0.084 nan 8.300 nan 0.000 0.486 43 Y N -0.442 119.899 120.300 0.070 0.000 2.220 43 Y HA -0.120 4.431 4.550 0.001 0.000 0.291 43 Y C 2.493 178.393 175.900 -0.001 0.000 1.129 43 Y CA 0.939 59.036 58.100 -0.005 0.000 1.161 43 Y CB -0.832 37.622 38.460 -0.009 0.000 0.997 43 Y HN 0.011 nan 8.280 nan 0.000 0.522 44 A N 0.587 123.501 122.820 0.156 0.000 1.851 44 A HA -0.218 4.103 4.320 0.001 0.000 0.216 44 A C 2.191 179.819 177.584 0.074 0.000 1.195 44 A CA 2.107 54.201 52.037 0.094 0.000 0.622 44 A CB -1.178 17.855 19.000 0.054 0.000 0.831 44 A HN 0.443 nan 8.150 nan 0.000 0.444 45 I N -0.361 120.240 120.570 0.052 0.000 2.091 45 I HA -0.275 3.896 4.170 0.001 0.000 0.239 45 I C 2.551 178.705 176.117 0.062 0.000 1.061 45 I CA 2.010 63.344 61.300 0.056 0.000 1.317 45 I CB -0.904 37.127 38.000 0.050 0.000 1.031 45 I HN 0.288 nan 8.210 nan 0.000 0.401 46 T N -0.459 114.114 114.554 0.031 0.000 2.929 46 T HA -0.134 4.216 4.350 0.001 0.000 0.271 46 T C 1.812 176.491 174.700 -0.034 0.000 1.085 46 T CA 1.721 63.794 62.100 -0.044 0.000 1.125 46 T CB -0.309 68.421 68.868 -0.230 0.000 0.874 46 T HN 0.389 nan 8.240 nan 0.000 0.494 47 T N 1.743 116.329 114.554 0.054 0.000 2.894 47 T HA 0.223 4.574 4.350 0.001 0.000 0.258 47 T C 1.954 176.760 174.700 0.176 0.000 1.043 47 T CA 0.337 62.546 62.100 0.182 0.000 1.141 47 T CB -0.263 68.720 68.868 0.192 0.000 0.873 47 T HN 0.217 nan 8.240 nan 0.000 0.449 48 L N 1.055 122.354 121.223 0.126 0.000 2.079 48 L HA -0.125 4.215 4.340 0.001 0.000 0.210 48 L C 2.522 179.474 176.870 0.137 0.000 1.081 48 L CA 0.869 55.779 54.840 0.116 0.000 0.752 48 L CB -0.563 41.550 42.059 0.091 0.000 0.896 48 L HN 0.155 nan 8.230 nan 0.000 0.433 49 V N 0.676 120.675 119.914 0.141 0.000 2.214 49 V HA -0.223 3.898 4.120 0.001 0.000 0.247 49 V C -0.206 176.001 176.094 0.188 0.000 1.051 49 V CA 2.477 64.867 62.300 0.150 0.000 1.003 49 V CB -1.953 29.941 31.823 0.118 0.000 0.635 49 V HN 0.393 nan 8.190 nan 0.000 0.447 50 P HA -0.149 nan 4.420 nan 0.000 0.220 50 P C 1.494 178.932 177.300 0.231 0.000 1.148 50 P CA 2.113 65.353 63.100 0.233 0.000 0.803 50 P CB -0.085 31.779 31.700 0.273 0.000 0.782 51 A N 0.298 123.243 122.820 0.209 0.000 1.933 51 A HA -0.140 4.180 4.320 0.001 0.000 0.218 51 A C 2.267 180.001 177.584 0.249 0.000 1.175 51 A CA 1.333 53.495 52.037 0.208 0.000 0.628 51 A CB -1.201 17.886 19.000 0.145 0.000 0.814 51 A HN 0.041 nan 8.150 nan 0.000 0.444 52 I N -0.086 120.598 120.570 0.190 0.000 2.163 52 I HA -0.195 3.976 4.170 0.001 0.000 0.240 52 I C 2.973 179.196 176.117 0.177 0.000 1.081 52 I CA 1.440 62.833 61.300 0.155 0.000 1.353 52 I CB -1.707 36.380 38.000 0.145 0.000 1.054 52 I HN 0.347 nan 8.210 nan 0.000 0.407 53 A N 0.971 123.922 122.820 0.218 0.000 1.940 53 A HA -0.278 4.043 4.320 0.001 0.000 0.219 53 A C 2.284 180.041 177.584 0.289 0.000 1.176 53 A CA 1.612 53.808 52.037 0.265 0.000 0.631 53 A CB -1.106 18.058 19.000 0.273 0.000 0.814 53 A HN 0.421 nan 8.150 nan 0.000 0.446 54 F N 2.119 122.146 119.950 0.128 0.000 2.046 54 F HA -0.240 4.288 4.527 0.001 0.000 0.297 54 F C 2.746 178.611 175.800 0.109 0.000 1.123 54 F CA 2.808 60.871 58.000 0.104 0.000 1.199 54 F CB -1.075 37.966 39.000 0.068 0.000 0.972 54 F HN 0.332 nan 8.300 nan 0.000 0.474 55 T N -1.259 113.198 114.554 -0.162 0.000 2.778 55 T HA -0.241 4.109 4.350 0.001 0.000 0.269 55 T C 1.875 176.440 174.700 -0.225 0.000 1.050 55 T CA 1.732 63.663 62.100 -0.282 0.000 1.137 55 T CB -0.459 68.391 68.868 -0.030 0.000 0.860 55 T HN 0.296 nan 8.240 nan 0.000 0.468 56 M N -0.545 118.982 119.600 -0.121 0.000 2.334 56 M HA 0.202 4.683 4.480 0.001 0.000 0.266 56 M C 2.041 178.182 176.300 -0.265 0.000 1.082 56 M CA 0.902 56.090 55.300 -0.186 0.000 1.141 56 M CB -1.101 31.393 32.600 -0.176 0.000 1.380 56 M HN 0.283 nan 8.290 nan 0.000 0.440 57 Y N 0.588 120.751 120.300 -0.228 0.000 2.200 57 Y HA -0.202 4.348 4.550 0.000 0.000 0.290 57 Y C 2.344 178.111 175.900 -0.222 0.000 1.137 57 Y CA 1.229 59.208 58.100 -0.203 0.000 1.163 57 Y CB -0.494 37.900 38.460 -0.110 0.000 0.988 57 Y HN 0.088 nan 8.280 nan 0.000 0.518 58 L N -0.101 121.013 121.223 -0.182 0.000 2.083 58 L HA -0.206 4.134 4.340 0.001 0.000 0.209 58 L C 2.531 179.313 176.870 -0.147 0.000 1.083 58 L CA 2.237 56.941 54.840 -0.226 0.000 0.752 58 L CB -1.147 40.619 42.059 -0.489 0.000 0.899 58 L HN 0.285 nan 8.230 nan 0.000 0.433 59 S N -1.413 114.186 115.700 -0.168 0.000 2.419 59 S HA -0.211 4.260 4.470 0.001 0.000 0.233 59 S C 1.897 176.446 174.600 -0.085 0.000 1.016 59 S CA 1.465 59.615 58.200 -0.083 0.000 0.974 59 S CB -0.538 62.607 63.200 -0.091 0.000 0.786 59 S HN 0.552 nan 8.310 nan 0.000 0.492 60 M N 0.117 119.601 119.600 -0.193 0.000 2.287 60 M HA 0.203 4.683 4.480 0.001 0.000 0.266 60 M C 2.095 178.373 176.300 -0.037 0.000 1.079 60 M CA 0.731 55.923 55.300 -0.180 0.000 1.146 60 M CB -0.373 31.907 32.600 -0.533 0.000 1.374 60 M HN 0.373 nan 8.290 nan 0.000 0.435 61 L N 0.511 121.713 121.223 -0.034 0.000 2.275 61 L HA -0.034 4.306 4.340 0.001 0.000 0.215 61 L C 1.538 178.457 176.870 0.081 0.000 1.119 61 L CA 1.632 56.509 54.840 0.061 0.000 0.790 61 L CB -0.189 41.918 42.059 0.079 0.000 0.919 61 L HN 0.258 nan 8.230 nan 0.000 0.443 62 L N -1.367 119.892 121.223 0.060 0.000 2.640 62 L HA 0.367 4.708 4.340 0.001 0.000 0.230 62 L C 1.583 178.518 176.870 0.109 0.000 1.123 62 L CA 0.510 55.394 54.840 0.074 0.000 0.900 62 L CB -0.237 41.856 42.059 0.056 0.000 1.146 62 L HN 0.405 nan 8.230 nan 0.000 0.484 63 G N -0.283 108.592 108.800 0.125 0.000 2.225 63 G HA2 -0.432 3.529 3.960 0.001 0.000 0.254 63 G HA3 -0.432 3.529 3.960 0.001 0.000 0.254 63 G C 0.727 175.712 174.900 0.142 0.000 0.988 63 G CA 0.677 45.856 45.100 0.132 0.000 0.625 63 G HN 0.329 nan 8.290 nan 0.000 0.527 64 Y N 1.452 121.792 120.300 0.066 0.000 2.200 64 Y HA 0.205 4.755 4.550 0.001 0.000 0.290 64 Y C 2.601 178.595 175.900 0.156 0.000 1.137 64 Y CA 2.557 60.736 58.100 0.132 0.000 1.163 64 Y CB -0.433 38.091 38.460 0.106 0.000 0.988 64 Y HN 0.231 nan 8.280 nan 0.000 0.518 65 G N 0.290 108.992 108.800 -0.164 0.000 2.882 65 G HA2 0.002 3.962 3.960 0.001 0.000 0.206 65 G HA3 0.002 3.962 3.960 0.001 0.000 0.206 65 G C 0.232 174.736 174.900 -0.660 0.000 1.155 65 G CA -0.178 44.383 45.100 -0.897 0.000 0.800 65 G HN 0.263 nan 8.290 nan 0.000 0.524 66 L N 0.648 121.812 121.223 -0.098 0.000 2.295 66 L HA 0.605 4.945 4.340 0.001 0.000 0.285 66 L C -0.263 176.662 176.870 0.091 0.000 1.035 66 L CA -0.263 54.516 54.840 -0.102 0.000 0.806 66 L CB 2.142 44.095 42.059 -0.176 0.000 1.214 66 L HN 0.043 nan 8.230 nan 0.000 0.426 67 T N 4.348 118.969 114.554 0.112 0.000 2.864 67 T HA 0.600 4.950 4.350 0.001 0.000 0.289 67 T C -0.869 173.830 174.700 -0.001 0.000 1.082 67 T CA -0.672 61.483 62.100 0.093 0.000 1.009 67 T CB 1.447 70.397 68.868 0.136 0.000 1.234 67 T HN 0.385 nan 8.240 nan 0.000 0.526 68 M N 3.032 122.624 119.600 -0.013 0.000 2.253 68 M HA 0.511 4.992 4.480 0.001 0.000 0.314 68 M C -1.217 175.080 176.300 -0.005 0.000 1.019 68 M CA -0.751 54.532 55.300 -0.029 0.000 0.932 68 M CB 1.323 33.894 32.600 -0.048 0.000 1.606 68 M HN 0.329 nan 8.290 nan 0.000 0.430 69 V N 5.871 125.797 119.914 0.020 0.000 2.448 69 V HA 0.522 4.642 4.120 0.001 0.000 0.295 69 V C -2.230 173.878 176.094 0.023 0.000 1.025 69 V CA -1.498 60.859 62.300 0.095 0.000 0.859 69 V CB 2.034 34.021 31.823 0.273 0.000 0.988 69 V HN 0.595 nan 8.190 nan 0.000 0.431 70 P HA 0.520 nan 4.420 nan 0.000 0.287 70 P C -1.206 176.184 177.300 0.149 0.000 1.294 70 P CA -0.039 63.055 63.100 -0.011 0.000 0.776 70 P CB 0.727 32.434 31.700 0.011 0.000 0.889 71 F N 0.142 120.123 119.950 0.051 0.000 2.770 71 F HA 0.638 5.165 4.527 0.000 0.000 0.313 71 F C 0.490 176.314 175.800 0.041 0.000 1.154 71 F CA -0.096 57.957 58.000 0.088 0.000 0.923 71 F CB 0.274 39.381 39.000 0.179 0.000 1.301 71 F HN 0.694 nan 8.300 nan 0.000 0.449 72 G N 1.004 109.999 108.800 0.325 0.000 2.561 72 G HA2 0.132 4.092 3.960 0.001 0.000 0.289 72 G HA3 0.132 4.092 3.960 0.001 0.000 0.289 72 G C 0.614 175.493 174.900 -0.037 0.000 1.169 72 G CA 0.437 45.551 45.100 0.023 0.000 0.980 72 G HN 2.211 nan 8.290 nan 0.000 0.550 73 G N 1.037 109.782 108.800 -0.092 0.000 4.331 73 G HA2 0.645 4.605 3.960 0.001 0.000 0.299 73 G HA3 0.645 4.605 3.960 0.001 0.000 0.299 73 G C 0.054 174.892 174.900 -0.102 0.000 1.158 73 G CA 1.269 46.321 45.100 -0.080 0.000 0.916 73 G HN 1.273 nan 8.290 nan 0.000 0.553 74 E N -1.217 118.893 120.200 -0.150 0.000 2.368 74 E HA 0.177 4.527 4.350 0.001 0.000 0.267 74 E C -1.631 174.822 176.600 -0.245 0.000 1.216 74 E CA -0.963 55.336 56.400 -0.169 0.000 0.891 74 E CB 0.341 29.946 29.700 -0.159 0.000 1.524 74 E HN -0.098 nan 8.360 nan 0.000 0.445 75 Q N 1.319 120.997 119.800 -0.203 0.000 2.331 75 Q HA 0.386 4.726 4.340 0.001 0.000 0.257 75 Q C -0.950 174.899 176.000 -0.253 0.000 0.957 75 Q CA -0.300 55.378 55.803 -0.207 0.000 0.923 75 Q CB 1.070 29.736 28.738 -0.121 0.000 1.212 75 Q HN 0.335 nan 8.270 nan 0.000 0.443 76 N N 4.283 122.768 118.700 -0.358 0.000 2.408 76 N HA 0.353 5.093 4.740 0.001 0.000 0.280 76 N C -2.572 172.870 175.510 -0.113 0.000 1.002 76 N CA -1.528 51.343 53.050 -0.297 0.000 0.907 76 N CB 1.921 40.051 38.487 -0.596 0.000 1.161 76 N HN 0.191 nan 8.380 nan 0.000 0.488 77 P HA 0.192 nan 4.420 nan 0.000 0.275 77 P C -0.475 176.770 177.300 -0.091 0.000 1.276 77 P CA -0.066 62.958 63.100 -0.126 0.000 0.782 77 P CB 0.626 32.216 31.700 -0.184 0.000 0.851 78 I N 5.157 125.707 120.570 -0.034 0.000 2.330 78 I HA 0.166 4.337 4.170 0.001 0.000 0.289 78 I C 0.223 176.367 176.117 0.044 0.000 1.001 78 I CA -1.127 60.227 61.300 0.089 0.000 1.193 78 I CB 0.543 38.660 38.000 0.196 0.000 1.345 78 I HN 0.286 nan 8.210 nan 0.000 0.461 79 Y N 6.703 127.072 120.300 0.115 0.000 2.573 79 Y HA 0.015 4.566 4.550 0.000 0.000 0.346 79 Y C 1.365 177.248 175.900 -0.029 0.000 1.198 79 Y CA -0.279 57.785 58.100 -0.061 0.000 1.627 79 Y CB 0.106 38.480 38.460 -0.144 0.000 1.457 79 Y HN 0.611 nan 8.280 nan 0.000 0.483 80 W N 0.756 122.138 121.300 0.136 0.000 2.374 80 W HA -0.138 4.523 4.660 0.001 0.000 0.288 80 W C 1.422 177.998 176.519 0.096 0.000 1.218 80 W CA 1.063 58.489 57.345 0.135 0.000 1.245 80 W CB -1.114 28.345 29.460 -0.000 0.000 1.126 80 W HN 0.502 nan 8.180 nan 0.000 0.545 81 A N 2.070 124.424 122.820 -0.775 0.000 1.997 81 A HA -0.261 4.059 4.320 0.001 0.000 0.221 81 A C 2.140 179.401 177.584 -0.538 0.000 1.172 81 A CA 2.330 53.893 52.037 -0.789 0.000 0.645 81 A CB -0.952 17.460 19.000 -0.979 0.000 0.813 81 A HN 0.401 nan 8.150 nan 0.000 0.454 82 R N -1.833 118.245 120.500 -0.704 0.000 2.103 82 R HA -0.198 4.142 4.340 0.001 0.000 0.242 82 R C 1.940 177.292 176.300 -1.580 0.000 1.142 82 R CA 2.063 57.318 56.100 -1.408 0.000 0.960 82 R CB -0.507 28.698 30.300 -1.825 0.000 0.858 82 R HN 0.729 nan 8.270 nan 0.000 0.439 83 Y N -0.218 119.687 120.300 -0.659 0.000 2.220 83 Y HA -0.023 4.527 4.550 0.000 0.000 0.291 83 Y C 2.488 178.313 175.900 -0.126 0.000 1.129 83 Y CA 0.750 58.675 58.100 -0.290 0.000 1.161 83 Y CB -0.582 37.830 38.460 -0.080 0.000 0.997 83 Y HN 0.084 nan 8.280 nan 0.000 0.522 84 A N 0.119 123.008 122.820 0.116 0.000 1.940 84 A HA -0.251 4.069 4.320 0.001 0.000 0.219 84 A C 2.026 179.729 177.584 0.200 0.000 1.176 84 A CA 2.103 54.277 52.037 0.228 0.000 0.631 84 A CB -0.795 18.404 19.000 0.331 0.000 0.814 84 A HN 0.467 nan 8.150 nan 0.000 0.446 85 D N -1.030 119.349 120.400 -0.036 0.000 2.077 85 D HA -0.180 4.461 4.640 0.001 0.000 0.197 85 D C 1.814 178.194 176.300 0.134 0.000 0.983 85 D CA 1.382 55.387 54.000 0.008 0.000 0.841 85 D CB -0.434 40.237 40.800 -0.215 0.000 0.992 85 D HN 0.519 nan 8.370 nan 0.000 0.450 86 W N 0.799 122.042 121.300 -0.095 0.000 2.331 86 W HA -0.139 4.521 4.660 0.000 0.000 0.291 86 W C 2.388 178.808 176.519 -0.165 0.000 1.214 86 W CA 0.121 57.346 57.345 -0.199 0.000 1.228 86 W CB -1.552 27.695 29.460 -0.354 0.000 1.135 86 W HN 0.147 nan 8.180 nan 0.000 0.537 87 L N -0.725 120.528 121.223 0.049 0.000 2.042 87 L HA -0.209 4.132 4.340 0.001 0.000 0.210 87 L C 2.153 178.816 176.870 -0.345 0.000 1.076 87 L CA 2.058 56.781 54.840 -0.195 0.000 0.749 87 L CB -0.859 40.980 42.059 -0.367 0.000 0.893 87 L HN -0.174 nan 8.230 nan 0.000 0.432 88 F N -2.604 117.391 119.950 0.075 0.000 2.446 88 F HA 0.042 4.569 4.527 0.001 0.000 0.292 88 F C 2.418 178.258 175.800 0.067 0.000 1.096 88 F CA 0.904 58.945 58.000 0.068 0.000 1.438 88 F CB -0.983 38.058 39.000 0.067 0.000 1.107 88 F HN -0.133 nan 8.300 nan 0.000 0.546 89 T N -0.373 114.322 114.554 0.236 0.000 2.732 89 T HA -0.143 4.207 4.350 0.001 0.000 0.261 89 T C 2.262 177.003 174.700 0.067 0.000 1.040 89 T CA 2.236 64.430 62.100 0.158 0.000 1.145 89 T CB -0.416 68.563 68.868 0.186 0.000 0.866 89 T HN 0.407 nan 8.240 nan 0.000 0.427 90 T N 0.629 115.175 114.554 -0.013 0.000 2.684 90 T HA -0.064 4.287 4.350 0.001 0.000 0.267 90 T C -0.690 174.116 174.700 0.176 0.000 1.036 90 T CA 1.132 63.203 62.100 -0.049 0.000 1.148 90 T CB -1.775 66.878 68.868 -0.359 0.000 0.863 90 T HN 0.322 nan 8.240 nan 0.000 0.436 91 P HA 0.061 nan 4.420 nan 0.000 0.216 91 P C 1.815 179.190 177.300 0.125 0.000 1.153 91 P CA 0.707 63.883 63.100 0.127 0.000 0.848 91 P CB -0.295 31.451 31.700 0.078 0.000 0.787 92 L N -1.417 119.877 121.223 0.119 0.000 2.013 92 L HA -0.207 4.133 4.340 0.001 0.000 0.212 92 L C 2.322 179.242 176.870 0.084 0.000 1.073 92 L CA 1.307 56.210 54.840 0.104 0.000 0.753 92 L CB -1.062 41.063 42.059 0.110 0.000 0.890 92 L HN -0.011 nan 8.230 nan 0.000 0.432 93 L N -0.861 120.396 121.223 0.057 0.000 1.989 93 L HA -0.258 4.082 4.340 0.001 0.000 0.211 93 L C 2.522 179.432 176.870 0.066 0.000 1.071 93 L CA 1.729 56.542 54.840 -0.045 0.000 0.749 93 L CB -1.292 40.729 42.059 -0.062 0.000 0.890 93 L HN 0.184 nan 8.230 nan 0.000 0.431 94 L N -1.165 120.133 121.223 0.125 0.000 2.043 94 L HA -0.234 4.107 4.340 0.001 0.000 0.212 94 L C 2.518 179.496 176.870 0.181 0.000 1.075 94 L CA 1.327 56.234 54.840 0.113 0.000 0.752 94 L CB -1.455 40.662 42.059 0.097 0.000 0.891 94 L HN 0.208 nan 8.230 nan 0.000 0.432 95 L N -0.339 120.971 121.223 0.146 0.000 2.013 95 L HA -0.252 4.089 4.340 0.001 0.000 0.212 95 L C 2.265 179.219 176.870 0.140 0.000 1.073 95 L CA 1.786 56.699 54.840 0.122 0.000 0.753 95 L CB -0.952 41.154 42.059 0.079 0.000 0.890 95 L HN 0.286 nan 8.230 nan 0.000 0.432 96 D N -0.882 119.631 120.400 0.188 0.000 2.106 96 D HA -0.209 4.431 4.640 0.001 0.000 0.191 96 D C 2.214 178.734 176.300 0.367 0.000 0.997 96 D CA 1.351 55.538 54.000 0.312 0.000 0.834 96 D CB -0.166 40.881 40.800 0.411 0.000 0.956 96 D HN 0.168 nan 8.370 nan 0.000 0.448 97 L N 0.771 122.224 121.223 0.382 0.000 2.042 97 L HA -0.117 4.223 4.340 0.001 0.000 0.210 97 L C 2.420 179.433 176.870 0.239 0.000 1.076 97 L CA 1.464 56.559 54.840 0.424 0.000 0.749 97 L CB -1.267 41.119 42.059 0.544 0.000 0.893 97 L HN -0.032 nan 8.230 nan 0.000 0.432 98 A N -0.751 122.218 122.820 0.249 0.000 1.877 98 A HA -0.164 4.156 4.320 0.001 0.000 0.216 98 A C 2.317 179.808 177.584 -0.154 0.000 1.186 98 A CA 1.615 53.632 52.037 -0.033 0.000 0.620 98 A CB -0.716 18.358 19.000 0.124 0.000 0.822 98 A HN 0.380 nan 8.150 nan 0.000 0.443 99 L N -1.206 119.996 121.223 -0.035 0.000 2.017 99 L HA -0.178 4.162 4.340 0.001 0.000 0.208 99 L C 2.559 179.459 176.870 0.050 0.000 1.073 99 L CA 1.188 55.982 54.840 -0.077 0.000 0.745 99 L CB -0.723 41.167 42.059 -0.282 0.000 0.894 99 L HN 0.402 nan 8.230 nan 0.000 0.432 100 L N -0.357 121.005 121.223 0.232 0.000 2.043 100 L HA -0.202 4.139 4.340 0.001 0.000 0.212 100 L C 2.161 178.972 176.870 -0.099 0.000 1.075 100 L CA 1.727 56.671 54.840 0.173 0.000 0.752 100 L CB -0.343 41.794 42.059 0.129 0.000 0.891 100 L HN -0.032 nan 8.230 nan 0.000 0.432 101 V N -1.075 118.649 119.914 -0.317 0.000 3.590 101 V HA 0.039 4.159 4.120 0.001 0.000 0.265 101 V C 0.616 176.457 176.094 -0.422 0.000 1.239 101 V CA 0.832 62.810 62.300 -0.537 0.000 1.117 101 V CB -0.406 30.799 31.823 -1.030 0.000 0.818 101 V HN 0.738 nan 8.190 nan 0.000 0.451 102 D N 0.146 120.354 120.400 -0.320 0.000 2.716 102 D HA -0.155 4.485 4.640 0.001 0.000 0.239 102 D C 0.265 176.396 176.300 -0.281 0.000 1.125 102 D CA 0.663 54.522 54.000 -0.236 0.000 0.681 102 D CB -0.886 39.817 40.800 -0.161 0.000 1.070 102 D HN 0.605 nan 8.370 nan 0.000 0.432 103 A N 0.694 123.271 122.820 -0.405 0.000 2.406 103 A HA 0.357 4.678 4.320 0.001 0.000 0.243 103 A C 0.488 177.990 177.584 -0.136 0.000 1.082 103 A CA 0.088 51.918 52.037 -0.345 0.000 0.786 103 A CB 0.411 19.120 19.000 -0.486 0.000 1.029 103 A HN 0.343 nan 8.150 nan 0.000 0.495 104 D N 0.721 121.084 120.400 -0.060 0.000 2.399 104 D HA 0.090 4.730 4.640 0.001 0.000 0.241 104 D C 1.184 177.492 176.300 0.015 0.000 1.133 104 D CA 0.165 54.156 54.000 -0.016 0.000 0.890 104 D CB 0.661 41.467 40.800 0.009 0.000 1.201 104 D HN 0.609 nan 8.370 nan 0.000 0.432 105 Q N 1.229 121.035 119.800 0.010 0.000 2.112 105 Q HA -0.149 4.191 4.340 0.001 0.000 0.206 105 Q C 2.071 178.097 176.000 0.044 0.000 0.987 105 Q CA 1.589 57.406 55.803 0.023 0.000 0.858 105 Q CB -0.181 28.565 28.738 0.013 0.000 0.905 105 Q HN 0.703 nan 8.270 nan 0.000 0.420 106 G N 0.132 108.959 108.800 0.045 0.000 2.442 106 G HA2 -0.323 3.638 3.960 0.001 0.000 0.219 106 G HA3 -0.323 3.638 3.960 0.001 0.000 0.219 106 G C 1.454 176.407 174.900 0.089 0.000 1.141 106 G CA 1.450 46.585 45.100 0.058 0.000 0.763 106 G HN 0.449 nan 8.290 nan 0.000 0.554 107 T N -0.269 114.351 114.554 0.109 0.000 2.942 107 T HA 0.078 4.428 4.350 0.001 0.000 0.265 107 T C 2.427 177.236 174.700 0.181 0.000 1.062 107 T CA 0.793 62.992 62.100 0.164 0.000 1.139 107 T CB -0.203 68.792 68.868 0.211 0.000 0.883 107 T HN 0.256 nan 8.240 nan 0.000 0.468 108 I N 0.744 121.406 120.570 0.153 0.000 2.252 108 I HA -0.048 4.122 4.170 0.001 0.000 0.245 108 I C 2.376 178.560 176.117 0.110 0.000 1.102 108 I CA 0.887 62.276 61.300 0.147 0.000 1.385 108 I CB -0.383 37.676 38.000 0.098 0.000 1.064 108 I HN 0.286 nan 8.210 nan 0.000 0.414 109 L N 1.338 122.613 121.223 0.086 0.000 2.056 109 L HA -0.083 4.258 4.340 0.001 0.000 0.207 109 L C 2.521 179.435 176.870 0.074 0.000 1.078 109 L CA 2.097 56.977 54.840 0.067 0.000 0.749 109 L CB -0.978 41.111 42.059 0.050 0.000 0.901 109 L HN 0.165 nan 8.230 nan 0.000 0.433 110 A N -0.581 122.297 122.820 0.096 0.000 1.933 110 A HA -0.142 4.179 4.320 0.001 0.000 0.218 110 A C 2.270 179.941 177.584 0.146 0.000 1.175 110 A CA 1.967 54.071 52.037 0.111 0.000 0.628 110 A CB -0.751 18.347 19.000 0.164 0.000 0.814 110 A HN 0.521 nan 8.150 nan 0.000 0.444 111 L N -1.050 120.265 121.223 0.154 0.000 2.068 111 L HA -0.097 4.244 4.340 0.001 0.000 0.204 111 L C 2.514 179.448 176.870 0.107 0.000 1.076 111 L CA 0.776 55.699 54.840 0.139 0.000 0.753 111 L CB -0.564 41.537 42.059 0.069 0.000 0.910 111 L HN 0.210 nan 8.230 nan 0.000 0.439 112 V N 0.466 120.435 119.914 0.091 0.000 2.324 112 V HA -0.277 3.843 4.120 0.001 0.000 0.250 112 V C 2.537 178.661 176.094 0.049 0.000 1.060 112 V CA 2.182 64.525 62.300 0.072 0.000 1.042 112 V CB -1.144 30.717 31.823 0.063 0.000 0.650 112 V HN 0.607 nan 8.190 nan 0.000 0.450 113 G N -1.000 107.826 108.800 0.042 0.000 2.403 113 G HA2 -0.112 3.848 3.960 0.001 0.000 0.216 113 G HA3 -0.112 3.848 3.960 0.001 0.000 0.216 113 G C 1.715 176.620 174.900 0.009 0.000 1.154 113 G CA 0.817 45.926 45.100 0.015 0.000 0.784 113 G HN 0.615 nan 8.290 nan 0.000 0.538 114 A N 0.504 123.343 122.820 0.032 0.000 2.015 114 A HA -0.028 4.292 4.320 0.001 0.000 0.219 114 A C 2.054 179.673 177.584 0.058 0.000 1.163 114 A CA 1.920 53.977 52.037 0.034 0.000 0.646 114 A CB -0.314 18.758 19.000 0.120 0.000 0.806 114 A HN 0.363 nan 8.150 nan 0.000 0.448 115 D N -0.300 120.145 120.400 0.075 0.000 2.137 115 D HA -0.054 4.587 4.640 0.001 0.000 0.202 115 D C 2.045 178.357 176.300 0.020 0.000 0.970 115 D CA 1.374 55.422 54.000 0.079 0.000 0.837 115 D CB -0.268 40.602 40.800 0.118 0.000 0.981 115 D HN 0.332 nan 8.370 nan 0.000 0.475 116 G N 1.016 109.815 108.800 -0.002 0.000 2.422 116 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 116 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 116 G C 1.955 176.836 174.900 -0.031 0.000 1.140 116 G CA 0.226 45.303 45.100 -0.038 0.000 0.775 116 G HN 0.313 nan 8.290 nan 0.000 0.545 117 I N 0.304 120.863 120.570 -0.018 0.000 2.252 117 I HA -0.147 4.023 4.170 0.001 0.000 0.245 117 I C 2.746 178.856 176.117 -0.012 0.000 1.102 117 I CA 1.177 62.466 61.300 -0.019 0.000 1.385 117 I CB -0.192 37.797 38.000 -0.019 0.000 1.064 117 I HN 0.250 nan 8.210 nan 0.000 0.414 118 M N 0.823 120.421 119.600 -0.004 0.000 2.086 118 M HA -0.222 4.258 4.480 0.001 0.000 0.261 118 M C 2.167 178.471 176.300 0.007 0.000 1.067 118 M CA 2.003 57.297 55.300 -0.010 0.000 1.116 118 M CB 0.076 32.674 32.600 -0.003 0.000 1.348 118 M HN 0.070 nan 8.290 nan 0.000 0.407 119 I N 0.102 120.687 120.570 0.024 0.000 2.406 119 I HA -0.064 4.107 4.170 0.001 0.000 0.249 119 I C 2.667 178.841 176.117 0.095 0.000 1.122 119 I CA 1.409 62.777 61.300 0.114 0.000 1.431 119 I CB -2.199 35.858 38.000 0.096 0.000 1.087 119 I HN 0.420 nan 8.210 nan 0.000 0.424 120 G N 0.396 109.193 108.800 -0.004 0.000 2.418 120 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 120 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 120 G C 1.730 176.548 174.900 -0.136 0.000 1.158 120 G CA 1.329 46.386 45.100 -0.071 0.000 0.771 120 G HN 0.274 nan 8.290 nan 0.000 0.545 121 T N 0.635 115.135 114.554 -0.089 0.000 2.821 121 T HA -0.005 4.346 4.350 0.001 0.000 0.267 121 T C 2.463 177.094 174.700 -0.115 0.000 1.046 121 T CA 1.529 63.573 62.100 -0.092 0.000 1.139 121 T CB -0.423 68.485 68.868 0.067 0.000 0.871 121 T HN 0.350 nan 8.240 nan 0.000 0.454 122 G N 1.107 109.881 108.800 -0.043 0.000 2.408 122 G HA2 -0.127 3.834 3.960 0.001 0.000 0.217 122 G HA3 -0.127 3.834 3.960 0.001 0.000 0.217 122 G C 1.483 176.246 174.900 -0.228 0.000 1.150 122 G CA 0.593 45.691 45.100 -0.002 0.000 0.776 122 G HN 0.425 nan 8.290 nan 0.000 0.542 123 L N 0.870 121.857 121.223 -0.392 0.000 2.093 123 L HA 0.056 4.397 4.340 0.001 0.000 0.208 123 L C 2.878 179.440 176.870 -0.514 0.000 1.085 123 L CA 1.224 55.603 54.840 -0.769 0.000 0.755 123 L CB -0.466 41.317 42.059 -0.460 0.000 0.904 123 L HN 0.082 nan 8.230 nan 0.000 0.435 124 V N -0.021 119.601 119.914 -0.487 0.000 2.295 124 V HA -0.202 3.918 4.120 0.001 0.000 0.246 124 V C 2.630 178.403 176.094 -0.536 0.000 1.049 124 V CA 1.799 63.721 62.300 -0.629 0.000 1.024 124 V CB -1.635 29.528 31.823 -1.099 0.000 0.648 124 V HN 0.597 nan 8.190 nan 0.000 0.447 125 G N -0.276 108.284 108.800 -0.400 0.000 2.440 125 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 125 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 125 G C 1.689 176.587 174.900 -0.003 0.000 1.154 125 G CA 1.059 46.120 45.100 -0.065 0.000 0.767 125 G HN 0.637 nan 8.290 nan 0.000 0.552 126 A N -0.135 122.659 122.820 -0.042 0.000 2.121 126 A HA 0.275 4.596 4.320 0.001 0.000 0.218 126 A C 2.166 179.769 177.584 0.032 0.000 1.154 126 A CA 0.941 53.039 52.037 0.102 0.000 0.679 126 A CB -0.153 18.842 19.000 -0.008 0.000 0.795 126 A HN 0.389 nan 8.150 nan 0.000 0.458 127 L N -1.291 119.887 121.223 -0.075 0.000 2.731 127 L HA 0.108 4.449 4.340 0.001 0.000 0.240 127 L C 0.271 177.142 176.870 0.002 0.000 1.120 127 L CA -0.184 54.635 54.840 -0.035 0.000 0.913 127 L CB 0.057 42.046 42.059 -0.117 0.000 1.213 127 L HN 0.024 nan 8.230 nan 0.000 0.515 128 T N 0.970 115.517 114.554 -0.012 0.000 2.853 128 T HA 0.031 4.381 4.350 0.001 0.000 0.298 128 T C 1.202 175.969 174.700 0.111 0.000 0.978 128 T CA 0.251 62.392 62.100 0.068 0.000 1.152 128 T CB 1.103 70.076 68.868 0.175 0.000 0.914 128 T HN 0.186 nan 8.240 nan 0.000 0.539 129 K N 1.923 122.412 120.400 0.148 0.000 2.228 129 K HA 0.055 4.375 4.320 0.001 0.000 0.202 129 K C 0.565 177.266 176.600 0.169 0.000 1.051 129 K CA 0.438 56.839 56.287 0.190 0.000 0.960 129 K CB 0.303 32.892 32.500 0.148 0.000 0.743 129 K HN 0.326 nan 8.250 nan 0.000 0.458 130 V N 3.175 123.142 119.914 0.090 0.000 2.364 130 V HA -0.075 4.045 4.120 0.001 0.000 0.252 130 V C 0.858 176.950 176.094 -0.003 0.000 1.075 130 V CA -0.004 62.250 62.300 -0.077 0.000 1.033 130 V CB -0.556 30.919 31.823 -0.581 0.000 1.116 130 V HN 0.243 nan 8.190 nan 0.000 0.488 131 Y N 4.366 124.666 120.300 0.001 0.000 2.108 131 Y HA -0.391 4.160 4.550 0.001 0.000 0.274 131 Y C 2.626 178.622 175.900 0.160 0.000 1.229 131 Y CA 2.580 60.700 58.100 0.035 0.000 1.129 131 Y CB -0.134 38.413 38.460 0.145 0.000 0.946 131 Y HN 0.587 nan 8.280 nan 0.000 0.509 132 S N -1.285 114.482 115.700 0.111 0.000 2.383 132 S HA -0.177 4.294 4.470 0.001 0.000 0.227 132 S C 1.802 176.581 174.600 0.300 0.000 1.026 132 S CA 1.213 59.524 58.200 0.185 0.000 0.981 132 S CB -0.606 62.677 63.200 0.139 0.000 0.818 132 S HN 0.587 nan 8.310 nan 0.000 0.472 133 Y N 1.938 122.286 120.300 0.080 0.000 2.421 133 Y HA 0.130 4.681 4.550 0.001 0.000 0.292 133 Y C 2.311 178.231 175.900 0.034 0.000 1.136 133 Y CA 0.261 58.383 58.100 0.038 0.000 1.255 133 Y CB -0.734 37.794 38.460 0.112 0.000 0.991 133 Y HN 0.305 nan 8.280 nan 0.000 0.552 134 R N -1.061 119.500 120.500 0.103 0.000 2.152 134 R HA -0.141 4.200 4.340 0.001 0.000 0.232 134 R C 1.564 177.735 176.300 -0.216 0.000 1.117 134 R CA 1.389 57.446 56.100 -0.071 0.000 0.981 134 R CB -0.486 29.576 30.300 -0.397 0.000 0.870 134 R HN 0.257 nan 8.270 nan 0.000 0.451 135 F N -0.733 119.288 119.950 0.118 0.000 2.569 135 F HA -0.012 4.516 4.527 0.001 0.000 0.295 135 F C 2.127 178.008 175.800 0.135 0.000 1.115 135 F CA 0.264 58.346 58.000 0.137 0.000 1.450 135 F CB -0.147 38.862 39.000 0.016 0.000 1.107 135 F HN -0.247 nan 8.300 nan 0.000 0.563 136 V N -1.059 118.902 119.914 0.078 0.000 2.307 136 V HA -0.285 3.835 4.120 0.001 0.000 0.245 136 V C 1.998 177.949 176.094 -0.240 0.000 1.045 136 V CA 1.633 63.837 62.300 -0.160 0.000 1.024 136 V CB -0.856 30.686 31.823 -0.469 0.000 0.651 136 V HN 0.404 nan 8.190 nan 0.000 0.449 137 W N -0.986 120.315 121.300 0.001 0.000 2.358 137 W HA -0.193 4.467 4.660 0.000 0.000 0.303 137 W C 2.500 178.947 176.519 -0.120 0.000 1.208 137 W CA 1.114 58.411 57.345 -0.081 0.000 1.274 137 W CB -0.567 28.820 29.460 -0.120 0.000 1.138 137 W HN 0.372 nan 8.180 nan 0.000 0.515 138 W N 1.226 122.433 121.300 -0.156 0.000 2.342 138 W HA -0.232 4.429 4.660 0.001 0.000 0.297 138 W C 2.302 178.758 176.519 -0.106 0.000 1.213 138 W CA 2.768 59.919 57.345 -0.322 0.000 1.251 138 W CB -0.541 28.621 29.460 -0.496 0.000 1.136 138 W HN -0.136 nan 8.180 nan 0.000 0.526 139 A N 0.448 123.388 122.820 0.200 0.000 1.898 139 A HA -0.159 4.162 4.320 0.001 0.000 0.216 139 A C 2.002 179.483 177.584 -0.172 0.000 1.181 139 A CA 1.892 53.936 52.037 0.012 0.000 0.620 139 A CB -0.926 18.197 19.000 0.204 0.000 0.819 139 A HN 0.426 nan 8.150 nan 0.000 0.442 140 I N -0.852 119.652 120.570 -0.110 0.000 2.252 140 I HA -0.186 3.984 4.170 0.001 0.000 0.245 140 I C 2.825 178.875 176.117 -0.112 0.000 1.102 140 I CA 1.446 62.694 61.300 -0.087 0.000 1.385 140 I CB -0.204 37.789 38.000 -0.012 0.000 1.064 140 I HN 0.417 nan 8.210 nan 0.000 0.414 141 S N 0.023 115.634 115.700 -0.147 0.000 2.382 141 S HA -0.181 4.289 4.470 0.001 0.000 0.228 141 S C 2.035 176.480 174.600 -0.257 0.000 1.027 141 S CA 2.164 60.260 58.200 -0.174 0.000 0.991 141 S CB -0.282 62.801 63.200 -0.195 0.000 0.823 141 S HN 0.402 nan 8.310 nan 0.000 0.469 142 T N 1.639 115.911 114.554 -0.469 0.000 2.904 142 T HA 0.155 4.506 4.350 0.001 0.000 0.267 142 T C 2.031 176.590 174.700 -0.235 0.000 1.059 142 T CA 1.064 62.880 62.100 -0.474 0.000 1.137 142 T CB -0.505 67.802 68.868 -0.935 0.000 0.879 142 T HN 0.518 nan 8.240 nan 0.000 0.467 143 A N 1.505 124.211 122.820 -0.191 0.000 1.898 143 A HA 0.190 4.511 4.320 0.001 0.000 0.216 143 A C 2.644 180.219 177.584 -0.015 0.000 1.181 143 A CA 1.715 53.703 52.037 -0.081 0.000 0.620 143 A CB -1.095 17.860 19.000 -0.073 0.000 0.819 143 A HN 0.482 nan 8.150 nan 0.000 0.442 144 A N -0.518 122.282 122.820 -0.033 0.000 1.892 144 A HA -0.219 4.101 4.320 0.001 0.000 0.218 144 A C 2.308 179.946 177.584 0.089 0.000 1.188 144 A CA 2.082 54.132 52.037 0.021 0.000 0.631 144 A CB -0.567 18.428 19.000 -0.009 0.000 0.822 144 A HN 0.611 nan 8.150 nan 0.000 0.447 145 M N -0.587 119.036 119.600 0.039 0.000 2.099 145 M HA -0.079 4.402 4.480 0.001 0.000 0.262 145 M C 1.923 178.276 176.300 0.089 0.000 1.067 145 M CA 1.622 56.973 55.300 0.085 0.000 1.124 145 M CB -0.283 32.345 32.600 0.048 0.000 1.353 145 M HN 0.417 nan 8.290 nan 0.000 0.410 146 L N -0.816 120.444 121.223 0.061 0.000 2.187 146 L HA -0.237 4.103 4.340 0.001 0.000 0.213 146 L C 2.426 179.370 176.870 0.123 0.000 1.100 146 L CA 1.173 56.058 54.840 0.074 0.000 0.765 146 L CB -0.898 41.191 42.059 0.050 0.000 0.904 146 L HN 0.393 nan 8.230 nan 0.000 0.437 147 Y N 0.564 120.886 120.300 0.036 0.000 2.220 147 Y HA -0.177 4.373 4.550 0.001 0.000 0.291 147 Y C 2.351 178.301 175.900 0.083 0.000 1.129 147 Y CA 1.310 59.446 58.100 0.061 0.000 1.161 147 Y CB -0.032 38.437 38.460 0.014 0.000 0.997 147 Y HN -0.016 nan 8.280 nan 0.000 0.522 148 I N -0.169 120.447 120.570 0.078 0.000 2.179 148 I HA -0.340 3.830 4.170 0.001 0.000 0.242 148 I C 2.199 178.192 176.117 -0.207 0.000 1.088 148 I CA 1.417 62.681 61.300 -0.060 0.000 1.357 148 I CB -0.389 37.626 38.000 0.026 0.000 1.051 148 I HN 0.258 nan 8.210 nan 0.000 0.409 149 L N -0.858 120.290 121.223 -0.126 0.000 2.141 149 L HA -0.227 4.114 4.340 0.001 0.000 0.209 149 L C 2.647 179.442 176.870 -0.125 0.000 1.094 149 L CA 1.182 55.928 54.840 -0.158 0.000 0.763 149 L CB -0.771 41.235 42.059 -0.088 0.000 0.908 149 L HN 0.261 nan 8.230 nan 0.000 0.437 150 Y N 0.628 120.840 120.300 -0.148 0.000 2.128 150 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 150 Y C 2.383 178.250 175.900 -0.054 0.000 1.154 150 Y CA 1.729 59.813 58.100 -0.026 0.000 1.149 150 Y CB -0.223 38.215 38.460 -0.037 0.000 0.976 150 Y HN -0.165 nan 8.280 nan 0.000 0.505 151 V N 0.369 120.140 119.914 -0.238 0.000 2.307 151 V HA -0.311 3.809 4.120 0.001 0.000 0.245 151 V C 2.496 178.352 176.094 -0.396 0.000 1.045 151 V CA 1.923 64.036 62.300 -0.311 0.000 1.024 151 V CB -0.848 30.742 31.823 -0.389 0.000 0.651 151 V HN 0.443 nan 8.190 nan 0.000 0.449 152 L N -1.169 119.751 121.223 -0.506 0.000 1.990 152 L HA -0.258 4.082 4.340 0.001 0.000 0.213 152 L C 2.413 179.179 176.870 -0.173 0.000 1.072 152 L CA 2.243 56.806 54.840 -0.461 0.000 0.755 152 L CB -0.633 41.193 42.059 -0.389 0.000 0.889 152 L HN 0.337 nan 8.230 nan 0.000 0.432 153 F N -0.606 119.089 119.950 -0.425 0.000 2.146 153 F HA -0.210 4.317 4.527 0.001 0.000 0.298 153 F C 1.956 177.360 175.800 -0.660 0.000 1.096 153 F CA 1.530 59.170 58.000 -0.599 0.000 1.275 153 F CB 0.019 38.468 39.000 -0.918 0.000 1.008 153 F HN -0.109 nan 8.300 nan 0.000 0.480 154 F N -1.026 118.826 119.950 -0.164 0.000 2.419 154 F HA 0.286 4.813 4.527 0.001 0.000 0.283 154 F C 2.509 178.224 175.800 -0.141 0.000 1.044 154 F CA 0.787 58.658 58.000 -0.216 0.000 1.376 154 F CB -1.370 37.378 39.000 -0.420 0.000 1.131 154 F HN -0.122 nan 8.300 nan 0.000 0.585 155 G N -0.127 108.698 108.800 0.042 0.000 2.404 155 G HA2 -0.188 3.773 3.960 0.001 0.000 0.214 155 G HA3 -0.188 3.773 3.960 0.001 0.000 0.214 155 G C 1.584 176.609 174.900 0.207 0.000 1.189 155 G CA 0.534 45.706 45.100 0.120 0.000 0.789 155 G HN 0.125 nan 8.290 nan 0.000 0.533 156 F N 1.854 121.739 119.950 -0.108 0.000 2.113 156 F HA -0.010 4.518 4.527 0.001 0.000 0.297 156 F C 3.101 178.738 175.800 -0.272 0.000 1.103 156 F CA 1.341 59.203 58.000 -0.230 0.000 1.248 156 F CB -1.118 37.760 39.000 -0.203 0.000 0.999 156 F HN 0.056 nan 8.300 nan 0.000 0.475 157 T N -1.082 113.588 114.554 0.193 0.000 2.699 157 T HA -0.265 4.085 4.350 0.001 0.000 0.268 157 T C 2.345 177.050 174.700 0.009 0.000 1.036 157 T CA 1.851 64.056 62.100 0.176 0.000 1.147 157 T CB -0.642 68.186 68.868 -0.066 0.000 0.862 157 T HN 0.267 nan 8.240 nan 0.000 0.446 158 S N 0.262 115.960 115.700 -0.003 0.000 2.382 158 S HA -0.111 4.360 4.470 0.001 0.000 0.228 158 S C 2.038 176.597 174.600 -0.067 0.000 1.027 158 S CA 1.403 59.593 58.200 -0.017 0.000 0.991 158 S CB -0.182 63.024 63.200 0.011 0.000 0.823 158 S HN 0.292 nan 8.310 nan 0.000 0.469 159 K N 0.972 121.296 120.400 -0.126 0.000 2.155 159 K HA 0.263 4.583 4.320 0.001 0.000 0.203 159 K C 1.953 178.409 176.600 -0.239 0.000 1.052 159 K CA 1.068 57.234 56.287 -0.202 0.000 0.948 159 K CB -0.528 31.781 32.500 -0.318 0.000 0.728 159 K HN 0.384 nan 8.250 nan 0.000 0.448 160 A N 0.058 122.710 122.820 -0.279 0.000 1.970 160 A HA -0.065 4.255 4.320 0.001 0.000 0.216 160 A C 1.842 179.370 177.584 -0.094 0.000 1.170 160 A CA 1.275 53.170 52.037 -0.237 0.000 0.645 160 A CB -0.334 18.523 19.000 -0.239 0.000 0.816 160 A HN 0.299 nan 8.150 nan 0.000 0.447 161 E N 0.409 120.572 120.200 -0.062 0.000 2.333 161 E HA -0.117 4.233 4.350 0.001 0.000 0.198 161 E C 1.936 178.511 176.600 -0.041 0.000 1.007 161 E CA 1.192 57.571 56.400 -0.034 0.000 0.845 161 E CB -0.132 29.554 29.700 -0.024 0.000 0.766 161 E HN 0.743 nan 8.360 nan 0.000 0.507 162 S N -1.082 114.581 115.700 -0.061 0.000 2.575 162 S HA 0.141 4.611 4.470 0.001 0.000 0.215 162 S C 0.769 175.337 174.600 -0.054 0.000 0.966 162 S CA -0.327 57.841 58.200 -0.054 0.000 0.911 162 S CB 0.120 63.283 63.200 -0.062 0.000 0.780 162 S HN -0.043 nan 8.310 nan 0.000 0.514 163 M N 2.372 121.936 119.600 -0.060 0.000 2.527 163 M HA 0.419 4.900 4.480 0.001 0.000 0.283 163 M C 0.582 176.864 176.300 -0.031 0.000 1.188 163 M CA -0.607 54.663 55.300 -0.051 0.000 0.941 163 M CB 0.551 33.111 32.600 -0.067 0.000 1.498 163 M HN 0.323 nan 8.290 nan 0.000 0.510 164 R N 1.094 121.581 120.500 -0.022 0.000 2.594 164 R HA 0.233 4.573 4.340 0.001 0.000 0.272 164 R C -1.964 174.328 176.300 -0.014 0.000 1.074 164 R CA -1.121 54.971 56.100 -0.014 0.000 1.105 164 R CB -0.348 29.948 30.300 -0.006 0.000 1.008 164 R HN 0.291 nan 8.270 nan 0.000 0.472 165 P HA -0.298 nan 4.420 nan 0.000 0.219 165 P C 0.840 178.132 177.300 -0.013 0.000 1.158 165 P CA 1.668 64.762 63.100 -0.011 0.000 0.895 165 P CB 0.106 31.800 31.700 -0.010 0.000 0.792 166 E N -0.628 119.564 120.200 -0.013 0.000 2.070 166 E HA -0.144 4.206 4.350 0.001 0.000 0.197 166 E C 2.061 178.643 176.600 -0.029 0.000 1.004 166 E CA 1.373 57.762 56.400 -0.018 0.000 0.805 166 E CB -0.399 29.296 29.700 -0.009 0.000 0.744 166 E HN -0.020 nan 8.360 nan 0.000 0.451 167 V N 0.631 120.529 119.914 -0.027 0.000 2.358 167 V HA -0.241 3.879 4.120 0.001 0.000 0.246 167 V C 2.239 178.338 176.094 0.008 0.000 1.047 167 V CA 1.651 63.931 62.300 -0.033 0.000 1.035 167 V CB -0.657 31.141 31.823 -0.041 0.000 0.658 167 V HN 0.400 nan 8.190 nan 0.000 0.452 168 A N -0.288 122.539 122.820 0.011 0.000 1.883 168 A HA -0.237 4.084 4.320 0.001 0.000 0.217 168 A C 2.507 180.121 177.584 0.051 0.000 1.186 168 A CA 2.452 54.518 52.037 0.049 0.000 0.624 168 A CB -0.816 18.194 19.000 0.016 0.000 0.822 168 A HN 0.498 nan 8.150 nan 0.000 0.444 169 S N -0.480 115.220 115.700 -0.001 0.000 2.356 169 S HA -0.140 4.331 4.470 0.001 0.000 0.223 169 S C 2.074 176.638 174.600 -0.060 0.000 1.032 169 S CA 1.899 60.079 58.200 -0.033 0.000 1.005 169 S CB -0.625 62.553 63.200 -0.037 0.000 0.867 169 S HN 0.722 nan 8.310 nan 0.000 0.449 170 T N 1.831 116.351 114.554 -0.057 0.000 2.788 170 T HA -0.060 4.290 4.350 0.001 0.000 0.268 170 T C 1.437 176.075 174.700 -0.104 0.000 1.044 170 T CA 1.121 63.158 62.100 -0.103 0.000 1.139 170 T CB -0.410 68.380 68.868 -0.129 0.000 0.867 170 T HN 0.397 nan 8.240 nan 0.000 0.454 171 F N 2.785 122.649 119.950 -0.143 0.000 2.075 171 F HA -0.070 4.457 4.527 0.001 0.000 0.297 171 F C 2.073 177.800 175.800 -0.123 0.000 1.113 171 F CA 1.155 59.081 58.000 -0.124 0.000 1.218 171 F CB -0.329 38.612 39.000 -0.100 0.000 0.984 171 F HN -0.150 nan 8.300 nan 0.000 0.472 172 K N 0.621 120.787 120.400 -0.391 0.000 2.015 172 K HA -0.182 4.139 4.320 0.001 0.000 0.216 172 K C 2.259 178.627 176.600 -0.386 0.000 1.052 172 K CA 1.807 57.832 56.287 -0.436 0.000 0.937 172 K CB -1.347 31.032 32.500 -0.202 0.000 0.719 172 K HN 0.283 nan 8.250 nan 0.000 0.446 173 V N 2.111 121.867 119.914 -0.263 0.000 2.219 173 V HA -0.277 3.843 4.120 0.001 0.000 0.248 173 V C 2.634 178.571 176.094 -0.261 0.000 1.053 173 V CA 1.839 64.012 62.300 -0.211 0.000 1.009 173 V CB -0.591 31.131 31.823 -0.167 0.000 0.636 173 V HN 0.233 nan 8.190 nan 0.000 0.445 174 L N -0.421 120.605 121.223 -0.328 0.000 2.021 174 L HA -0.296 4.045 4.340 0.001 0.000 0.215 174 L C 2.788 179.496 176.870 -0.270 0.000 1.074 174 L CA 2.358 56.986 54.840 -0.353 0.000 0.760 174 L CB -0.679 41.133 42.059 -0.411 0.000 0.889 174 L HN 0.342 nan 8.230 nan 0.000 0.433 175 R N 0.283 120.470 120.500 -0.522 0.000 2.097 175 R HA -0.216 4.124 4.340 0.001 0.000 0.236 175 R C 2.109 178.258 176.300 -0.251 0.000 1.135 175 R CA 2.239 58.025 56.100 -0.524 0.000 0.934 175 R CB -0.304 29.385 30.300 -1.019 0.000 0.846 175 R HN 0.400 nan 8.270 nan 0.000 0.431 176 N N 0.212 118.782 118.700 -0.216 0.000 2.149 176 N HA -0.143 4.597 4.740 0.001 0.000 0.188 176 N C 1.803 177.290 175.510 -0.039 0.000 1.019 176 N CA 1.327 54.330 53.050 -0.078 0.000 0.857 176 N CB -0.404 38.039 38.487 -0.074 0.000 0.997 176 N HN 0.090 nan 8.380 nan 0.000 0.426 177 V N 0.915 120.804 119.914 -0.042 0.000 2.244 177 V HA -0.217 3.904 4.120 0.001 0.000 0.244 177 V C 2.705 178.863 176.094 0.107 0.000 1.042 177 V CA 2.242 64.566 62.300 0.041 0.000 1.006 177 V CB -1.125 30.730 31.823 0.053 0.000 0.641 177 V HN 0.538 nan 8.190 nan 0.000 0.446 178 T N -1.555 113.054 114.554 0.093 0.000 2.788 178 T HA -0.169 4.181 4.350 0.001 0.000 0.268 178 T C 1.831 176.484 174.700 -0.079 0.000 1.044 178 T CA 1.994 64.114 62.100 0.034 0.000 1.139 178 T CB -0.449 68.286 68.868 -0.222 0.000 0.867 178 T HN 0.176 nan 8.240 nan 0.000 0.454 179 V N 1.124 120.972 119.914 -0.111 0.000 2.295 179 V HA -0.109 4.011 4.120 0.001 0.000 0.246 179 V C 2.984 179.099 176.094 0.035 0.000 1.049 179 V CA 1.660 63.914 62.300 -0.076 0.000 1.024 179 V CB -0.648 31.132 31.823 -0.071 0.000 0.648 179 V HN 0.434 nan 8.190 nan 0.000 0.447 180 V N -0.359 119.581 119.914 0.044 0.000 2.343 180 V HA -0.255 3.866 4.120 0.001 0.000 0.247 180 V C 2.242 178.417 176.094 0.134 0.000 1.051 180 V CA 2.009 64.347 62.300 0.064 0.000 1.036 180 V CB -0.452 31.396 31.823 0.042 0.000 0.654 180 V HN 0.426 nan 8.190 nan 0.000 0.451 181 L N -2.053 119.295 121.223 0.208 0.000 2.023 181 L HA -0.135 4.206 4.340 0.001 0.000 0.205 181 L C 2.451 179.595 176.870 0.456 0.000 1.073 181 L CA 1.688 56.706 54.840 0.298 0.000 0.745 181 L CB -0.599 41.673 42.059 0.355 0.000 0.900 181 L HN 0.359 nan 8.230 nan 0.000 0.435 182 W N 0.664 122.047 121.300 0.138 0.000 2.325 182 W HA -0.226 4.434 4.660 0.000 0.000 0.299 182 W C 3.011 179.624 176.519 0.157 0.000 1.215 182 W CA 1.585 58.983 57.345 0.088 0.000 1.244 182 W CB -1.142 28.279 29.460 -0.066 0.000 1.140 182 W HN 0.247 nan 8.180 nan 0.000 0.523 183 S N -0.671 115.224 115.700 0.324 0.000 2.481 183 S HA 0.066 4.536 4.470 0.001 0.000 0.231 183 S C 1.903 176.627 174.600 0.207 0.000 0.996 183 S CA 0.821 59.151 58.200 0.217 0.000 0.942 183 S CB -0.770 62.511 63.200 0.135 0.000 0.768 183 S HN 0.163 nan 8.310 nan 0.000 0.520 184 A N 0.972 123.907 122.820 0.193 0.000 1.969 184 A HA 0.062 4.382 4.320 0.001 0.000 0.218 184 A C 1.853 179.479 177.584 0.070 0.000 1.169 184 A CA 0.960 53.044 52.037 0.078 0.000 0.635 184 A CB -0.987 17.995 19.000 -0.029 0.000 0.810 184 A HN 0.505 nan 8.150 nan 0.000 0.445 185 Y N 0.708 121.058 120.300 0.082 0.000 2.114 185 Y HA -0.170 4.381 4.550 0.001 0.000 0.282 185 Y C 0.019 176.096 175.900 0.295 0.000 1.165 185 Y CA 2.319 60.514 58.100 0.158 0.000 1.148 185 Y CB -1.464 36.956 38.460 -0.066 0.000 0.972 185 Y HN 0.343 nan 8.280 nan 0.000 0.504 186 P HA -0.121 nan 4.420 nan 0.000 0.217 186 P C 1.740 179.448 177.300 0.681 0.000 1.150 186 P CA 1.670 65.115 63.100 0.575 0.000 0.832 186 P CB -0.053 31.844 31.700 0.328 0.000 0.787 187 V N 0.158 120.317 119.914 0.409 0.000 2.358 187 V HA -0.169 3.951 4.120 0.001 0.000 0.246 187 V C 2.830 179.034 176.094 0.183 0.000 1.047 187 V CA 1.528 63.998 62.300 0.283 0.000 1.035 187 V CB -1.189 30.730 31.823 0.161 0.000 0.658 187 V HN -0.063 nan 8.190 nan 0.000 0.452 188 V N -1.078 118.891 119.914 0.093 0.000 2.295 188 V HA -0.294 3.827 4.120 0.001 0.000 0.246 188 V C 2.033 178.152 176.094 0.042 0.000 1.049 188 V CA 2.406 64.642 62.300 -0.107 0.000 1.024 188 V CB -0.736 30.780 31.823 -0.512 0.000 0.648 188 V HN 0.780 nan 8.190 nan 0.000 0.447 189 W N 0.218 121.624 121.300 0.178 0.000 2.335 189 W HA -0.246 4.415 4.660 0.001 0.000 0.311 189 W C 2.152 178.789 176.519 0.196 0.000 1.213 189 W CA 1.798 59.338 57.345 0.326 0.000 1.274 189 W CB -0.329 29.447 29.460 0.527 0.000 1.148 189 W HN 0.188 nan 8.180 nan 0.000 0.498 190 L N 1.213 122.712 121.223 0.459 0.000 2.265 190 L HA -0.113 4.227 4.340 0.001 0.000 0.215 190 L C 2.098 178.952 176.870 -0.026 0.000 1.117 190 L CA 2.042 56.981 54.840 0.164 0.000 0.782 190 L CB -0.728 41.371 42.059 0.067 0.000 0.914 190 L HN 0.374 nan 8.230 nan 0.000 0.441 191 I N -4.861 115.690 120.570 -0.032 0.000 4.057 191 I HA 0.409 4.579 4.170 0.001 0.000 0.334 191 I C 1.148 177.214 176.117 -0.086 0.000 1.308 191 I CA 0.017 61.285 61.300 -0.054 0.000 1.125 191 I CB -0.475 37.502 38.000 -0.038 0.000 1.034 191 I HN 0.038 nan 8.210 nan 0.000 0.401 192 G N 1.304 110.020 108.800 -0.140 0.000 2.525 192 G HA2 0.217 4.177 3.960 0.001 0.000 0.287 192 G HA3 0.217 4.177 3.960 0.001 0.000 0.287 192 G C 0.885 175.715 174.900 -0.115 0.000 1.350 192 G CA 0.238 45.266 45.100 -0.120 0.000 1.039 192 G HN 0.324 nan 8.290 nan 0.000 0.513 193 S N -1.638 114.047 115.700 -0.025 0.000 2.595 193 S HA -0.026 4.444 4.470 0.001 0.000 0.235 193 S C 1.342 175.978 174.600 0.060 0.000 0.974 193 S CA 1.336 59.561 58.200 0.043 0.000 0.942 193 S CB -0.076 63.177 63.200 0.089 0.000 0.766 193 S HN 0.658 nan 8.310 nan 0.000 0.536 194 E N 0.532 120.631 120.200 -0.169 0.000 2.400 194 E HA 0.177 4.527 4.350 0.001 0.000 0.195 194 E C 1.517 177.639 176.600 -0.796 0.000 1.012 194 E CA 0.468 56.690 56.400 -0.298 0.000 0.875 194 E CB 0.235 29.762 29.700 -0.289 0.000 0.859 194 E HN 0.675 nan 8.360 nan 0.000 0.498 195 G N 1.008 109.256 108.800 -0.921 0.000 2.694 195 G HA2 0.346 4.306 3.960 0.001 0.000 0.212 195 G HA3 0.346 4.306 3.960 0.001 0.000 0.212 195 G C 0.319 175.268 174.900 0.081 0.000 2.030 195 G CA 0.286 44.916 45.100 -0.783 0.000 0.731 195 G HN 0.130 nan 8.290 nan 0.000 0.795 196 A N 0.694 123.582 122.820 0.113 0.000 3.181 196 A HA 0.561 4.882 4.320 0.001 0.000 0.293 196 A C 1.225 178.856 177.584 0.078 0.000 1.346 196 A CA 0.448 52.591 52.037 0.177 0.000 1.018 196 A CB -0.916 18.125 19.000 0.067 0.000 1.093 196 A HN 1.638 nan 8.150 nan 0.000 0.629 197 G N 0.371 109.213 108.800 0.069 0.000 2.465 197 G HA2 -0.177 3.783 3.960 0.001 0.000 0.310 197 G HA3 -0.177 3.783 3.960 0.001 0.000 0.310 197 G C 0.554 175.464 174.900 0.017 0.000 0.299 197 G CA 0.846 45.968 45.100 0.036 0.000 1.113 197 G HN 0.630 nan 8.290 nan 0.000 0.469 198 I N 0.449 121.017 120.570 -0.005 0.000 3.616 198 I HA 0.087 4.258 4.170 0.001 0.000 0.296 198 I C 0.701 176.809 176.117 -0.014 0.000 1.226 198 I CA 0.231 61.525 61.300 -0.010 0.000 1.394 198 I CB 0.410 38.400 38.000 -0.017 0.000 1.171 198 I HN 0.180 nan 8.210 nan 0.000 0.442 199 V N 3.308 123.208 119.914 -0.023 0.000 2.547 199 V HA 0.361 4.481 4.120 0.001 0.000 0.299 199 V C -2.234 173.855 176.094 -0.007 0.000 1.040 199 V CA -1.619 60.665 62.300 -0.027 0.000 0.913 199 V CB 1.472 33.260 31.823 -0.058 0.000 0.992 199 V HN -0.001 nan 8.190 nan 0.000 0.449 200 P HA 0.156 nan 4.420 nan 0.000 0.278 200 P C 0.733 178.068 177.300 0.057 0.000 1.238 200 P CA -0.424 62.698 63.100 0.037 0.000 0.794 200 P CB 1.242 32.970 31.700 0.046 0.000 0.955 201 L N 2.966 124.242 121.223 0.089 0.000 2.151 201 L HA -0.243 4.098 4.340 0.001 0.000 0.215 201 L C 2.105 179.077 176.870 0.170 0.000 1.084 201 L CA 1.970 56.896 54.840 0.144 0.000 0.764 201 L CB -1.382 40.781 42.059 0.173 0.000 0.891 201 L HN 0.515 nan 8.230 nan 0.000 0.435 202 N N -0.079 118.716 118.700 0.158 0.000 2.043 202 N HA -0.257 4.483 4.740 0.001 0.000 0.193 202 N C 1.952 177.564 175.510 0.171 0.000 1.037 202 N CA 2.402 55.576 53.050 0.207 0.000 0.851 202 N CB -0.223 38.374 38.487 0.183 0.000 1.027 202 N HN 0.544 nan 8.380 nan 0.000 0.422 203 I N 0.732 121.336 120.570 0.056 0.000 2.500 203 I HA -0.115 4.055 4.170 0.001 0.000 0.252 203 I C 2.544 178.582 176.117 -0.132 0.000 1.142 203 I CA 0.425 61.681 61.300 -0.074 0.000 1.451 203 I CB -0.266 37.693 38.000 -0.069 0.000 1.093 203 I HN 0.309 nan 8.210 nan 0.000 0.430 204 E N 0.873 121.038 120.200 -0.058 0.000 2.049 204 E HA -0.258 4.092 4.350 0.001 0.000 0.198 204 E C 1.990 178.566 176.600 -0.040 0.000 1.007 204 E CA 2.240 58.579 56.400 -0.101 0.000 0.809 204 E CB 0.040 29.757 29.700 0.029 0.000 0.749 204 E HN 0.379 nan 8.360 nan 0.000 0.450 205 T N 2.001 116.628 114.554 0.121 0.000 2.788 205 T HA -0.149 4.201 4.350 0.001 0.000 0.268 205 T C 1.820 176.561 174.700 0.068 0.000 1.044 205 T CA 0.912 63.138 62.100 0.209 0.000 1.139 205 T CB -0.207 68.800 68.868 0.232 0.000 0.867 205 T HN 0.187 nan 8.240 nan 0.000 0.454 206 L N 0.696 121.765 121.223 -0.258 0.000 1.994 206 L HA -0.065 4.275 4.340 0.001 0.000 0.208 206 L C 2.375 179.036 176.870 -0.348 0.000 1.071 206 L CA 1.632 56.068 54.840 -0.673 0.000 0.745 206 L CB -0.458 40.875 42.059 -1.210 0.000 0.892 206 L HN 0.317 nan 8.230 nan 0.000 0.431 207 L N -1.211 119.834 121.223 -0.297 0.000 2.042 207 L HA -0.282 4.058 4.340 0.001 0.000 0.210 207 L C 2.583 179.361 176.870 -0.154 0.000 1.076 207 L CA 1.262 55.943 54.840 -0.266 0.000 0.749 207 L CB -0.701 41.149 42.059 -0.347 0.000 0.893 207 L HN 0.183 nan 8.230 nan 0.000 0.432 208 F N -0.621 119.275 119.950 -0.091 0.000 2.216 208 F HA -0.223 4.304 4.527 0.001 0.000 0.300 208 F C 2.534 178.398 175.800 0.108 0.000 1.085 208 F CA 1.164 59.162 58.000 -0.004 0.000 1.326 208 F CB -0.482 38.601 39.000 0.139 0.000 1.027 208 F HN 0.057 nan 8.300 nan 0.000 0.497 209 M N -0.507 119.268 119.600 0.292 0.000 2.077 209 M HA -0.159 4.322 4.480 0.001 0.000 0.261 209 M C 2.156 178.515 176.300 0.098 0.000 1.070 209 M CA 1.588 57.031 55.300 0.237 0.000 1.125 209 M CB -0.449 32.270 32.600 0.198 0.000 1.339 209 M HN -0.011 nan 8.290 nan 0.000 0.409 210 V N 1.380 121.300 119.914 0.011 0.000 2.287 210 V HA -0.310 3.811 4.120 0.001 0.000 0.248 210 V C 2.518 178.628 176.094 0.026 0.000 1.053 210 V CA 1.479 63.769 62.300 -0.017 0.000 1.027 210 V CB -0.962 30.810 31.823 -0.085 0.000 0.646 210 V HN 0.412 nan 8.190 nan 0.000 0.447 211 L N 0.107 121.338 121.223 0.015 0.000 1.970 211 L HA -0.196 4.144 4.340 0.001 0.000 0.212 211 L C 2.240 179.216 176.870 0.177 0.000 1.071 211 L CA 2.119 56.973 54.840 0.024 0.000 0.751 211 L CB -1.302 40.616 42.059 -0.234 0.000 0.889 211 L HN 0.342 nan 8.230 nan 0.000 0.432 212 D N -0.892 119.664 120.400 0.260 0.000 2.108 212 D HA -0.189 4.452 4.640 0.001 0.000 0.190 212 D C 2.341 178.748 176.300 0.179 0.000 0.995 212 D CA 1.664 55.843 54.000 0.298 0.000 0.834 212 D CB -0.531 40.508 40.800 0.397 0.000 0.967 212 D HN 0.125 nan 8.370 nan 0.000 0.446 213 V N 0.810 120.786 119.914 0.102 0.000 2.317 213 V HA -0.276 3.844 4.120 0.001 0.000 0.251 213 V C 2.478 178.645 176.094 0.122 0.000 1.065 213 V CA 2.062 64.405 62.300 0.071 0.000 1.049 213 V CB -0.591 31.243 31.823 0.018 0.000 0.651 213 V HN 0.151 nan 8.190 nan 0.000 0.450 214 S N 0.233 116.009 115.700 0.127 0.000 2.368 214 S HA -0.089 4.382 4.470 0.001 0.000 0.224 214 S C 2.109 176.844 174.600 0.225 0.000 1.029 214 S CA 1.254 59.545 58.200 0.152 0.000 0.988 214 S CB -0.461 62.812 63.200 0.122 0.000 0.838 214 S HN 0.665 nan 8.310 nan 0.000 0.462 215 A N 1.000 123.959 122.820 0.232 0.000 2.168 215 A HA 0.007 4.327 4.320 0.001 0.000 0.215 215 A C 1.828 179.538 177.584 0.210 0.000 1.152 215 A CA 1.027 53.221 52.037 0.262 0.000 0.716 215 A CB -0.097 19.031 19.000 0.213 0.000 0.794 215 A HN 0.480 nan 8.150 nan 0.000 0.465 216 K N -1.733 118.802 120.400 0.225 0.000 2.469 216 K HA 0.190 4.511 4.320 0.001 0.000 0.228 216 K C 1.662 178.484 176.600 0.368 0.000 1.266 216 K CA 0.631 57.054 56.287 0.228 0.000 0.775 216 K CB -0.237 32.376 32.500 0.189 0.000 1.582 216 K HN 0.069 nan 8.250 nan 0.000 0.415 217 V N 1.927 122.038 119.914 0.328 0.000 2.255 217 V HA -0.207 3.914 4.120 0.001 0.000 0.247 217 V C 2.383 178.709 176.094 0.386 0.000 1.051 217 V CA 2.437 64.968 62.300 0.384 0.000 1.018 217 V CB -1.256 30.667 31.823 0.165 0.000 0.641 217 V HN 0.619 nan 8.190 nan 0.000 0.445 218 G N -0.736 108.223 108.800 0.265 0.000 2.459 218 G HA2 -0.333 3.628 3.960 0.001 0.000 0.217 218 G HA3 -0.333 3.628 3.960 0.001 0.000 0.217 218 G C 1.554 176.601 174.900 0.244 0.000 1.183 218 G CA 1.176 46.403 45.100 0.211 0.000 0.776 218 G HN 0.457 nan 8.290 nan 0.000 0.552 219 F N 2.378 122.409 119.950 0.136 0.000 2.043 219 F HA -0.046 4.481 4.527 0.000 0.000 0.297 219 F C 2.659 178.502 175.800 0.073 0.000 1.121 219 F CA 2.044 60.104 58.000 0.100 0.000 1.199 219 F CB -0.697 38.377 39.000 0.124 0.000 0.968 219 F HN 0.129 nan 8.300 nan 0.000 0.478 220 G N 0.802 109.890 108.800 0.479 0.000 2.476 220 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 220 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 220 G C 1.836 176.772 174.900 0.060 0.000 1.164 220 G CA 1.286 46.469 45.100 0.139 0.000 0.768 220 G HN 0.462 nan 8.290 nan 0.000 0.560 221 L N 0.099 121.548 121.223 0.376 0.000 1.990 221 L HA -0.130 4.211 4.340 0.001 0.000 0.213 221 L C 2.943 179.868 176.870 0.091 0.000 1.072 221 L CA 1.150 56.187 54.840 0.328 0.000 0.755 221 L CB -0.427 41.796 42.059 0.274 0.000 0.889 221 L HN 0.226 nan 8.230 nan 0.000 0.432 222 I N -0.635 119.935 120.570 -0.001 0.000 2.151 222 I HA -0.355 3.815 4.170 0.001 0.000 0.243 222 I C 2.502 178.510 176.117 -0.181 0.000 1.080 222 I CA 1.442 62.681 61.300 -0.103 0.000 1.339 222 I CB -0.296 37.599 38.000 -0.176 0.000 1.039 222 I HN 0.270 nan 8.210 nan 0.000 0.409 223 L N 0.807 121.861 121.223 -0.281 0.000 2.007 223 L HA -0.133 4.207 4.340 0.001 0.000 0.205 223 L C 2.275 178.950 176.870 -0.325 0.000 1.073 223 L CA 1.747 56.377 54.840 -0.349 0.000 0.744 223 L CB -0.516 41.295 42.059 -0.413 0.000 0.898 223 L HN 0.091 nan 8.230 nan 0.000 0.435 224 L N -0.477 120.552 121.223 -0.323 0.000 2.349 224 L HA -0.164 4.176 4.340 0.001 0.000 0.220 224 L C 2.267 179.055 176.870 -0.137 0.000 1.130 224 L CA 0.926 55.543 54.840 -0.371 0.000 0.791 224 L CB -0.492 41.305 42.059 -0.437 0.000 0.918 224 L HN 0.291 nan 8.230 nan 0.000 0.444 225 R N -0.406 120.061 120.500 -0.055 0.000 2.334 225 R HA 0.054 4.395 4.340 0.001 0.000 0.220 225 R C 0.674 176.970 176.300 -0.006 0.000 0.917 225 R CA -0.017 56.098 56.100 0.026 0.000 1.073 225 R CB 0.269 30.608 30.300 0.065 0.000 1.056 225 R HN 0.321 nan 8.270 nan 0.000 0.506 226 S N -1.020 114.635 115.700 -0.075 0.000 2.638 226 S HA 0.354 4.824 4.470 0.001 0.000 0.298 226 S C 0.767 175.352 174.600 -0.025 0.000 1.111 226 S CA -0.984 57.178 58.200 -0.064 0.000 1.027 226 S CB 2.315 65.441 63.200 -0.124 0.000 1.064 226 S HN -0.030 nan 8.310 nan 0.000 0.525 227 R N 0.446 120.971 120.500 0.043 0.000 2.299 227 R HA 0.181 4.522 4.340 0.001 0.000 0.197 227 R C 2.124 178.468 176.300 0.074 0.000 0.971 227 R CA 0.758 56.969 56.100 0.184 0.000 1.030 227 R CB -1.253 29.139 30.300 0.154 0.000 0.932 227 R HN 0.864 nan 8.270 nan 0.000 0.477 228 A N 1.840 124.613 122.820 -0.077 0.000 1.986 228 A HA -0.189 4.132 4.320 0.001 0.000 0.220 228 A C 2.071 179.469 177.584 -0.309 0.000 1.171 228 A CA 1.600 53.541 52.037 -0.160 0.000 0.640 228 A CB -0.614 18.265 19.000 -0.202 0.000 0.811 228 A HN 0.473 nan 8.150 nan 0.000 0.451 229 I N -4.605 115.657 120.570 -0.513 0.000 3.001 229 I HA 0.108 4.279 4.170 0.001 0.000 0.268 229 I C 0.267 176.107 176.117 -0.461 0.000 1.267 229 I CA 0.156 60.958 61.300 -0.831 0.000 1.472 229 I CB -0.240 37.175 38.000 -0.976 0.000 1.089 229 I HN 0.052 nan 8.210 nan 0.000 0.468 230 F N 2.088 122.028 119.950 -0.017 0.000 2.370 230 F HA 0.639 5.167 4.527 0.001 0.000 0.324 230 F C 1.494 177.329 175.800 0.058 0.000 1.116 230 F CA -0.356 57.678 58.000 0.056 0.000 1.123 230 F CB 0.532 39.552 39.000 0.033 0.000 1.238 230 F HN -0.083 nan 8.300 nan 0.000 0.536 231 G N 0.000 108.959 108.800 0.266 0.000 5.446 231 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 231 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 231 G CA 0.000 45.194 45.100 0.157 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925