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 2i21_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA IVTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFXXXXXSMR 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 0.000 174.560 174.700 -0.233 0.000 1.109 5 T CA 0.000 61.882 62.100 -0.364 0.000 1.349 5 T CB 0.000 68.772 68.868 -0.160 0.000 0.612 6 G N 0.089 108.844 108.800 -0.075 0.000 2.422 6 G HA2 0.009 3.970 3.960 0.002 0.000 0.218 6 G HA3 0.009 3.970 3.960 0.002 0.000 0.218 6 G C 0.639 175.604 174.900 0.107 0.000 1.146 6 G CA 0.062 45.168 45.100 0.009 0.000 0.769 6 G HN 0.911 nan 8.290 nan 0.000 0.547 7 R N 1.403 121.984 120.500 0.135 0.000 2.513 7 R HA 0.049 4.391 4.340 0.002 0.000 0.333 7 R C -1.334 175.160 176.300 0.322 0.000 0.925 7 R CA -0.673 55.552 56.100 0.209 0.000 1.072 7 R CB 0.603 31.041 30.300 0.230 0.000 0.914 7 R HN 0.242 nan 8.270 nan 0.000 0.408 8 P HA -0.227 nan 4.420 nan 0.000 0.219 8 P C 0.725 178.040 177.300 0.025 0.000 1.146 8 P CA 1.290 64.480 63.100 0.149 0.000 0.808 8 P CB 0.149 31.916 31.700 0.111 0.000 0.779 9 E N 0.362 120.638 120.200 0.127 0.000 2.511 9 E HA -0.137 4.214 4.350 0.002 0.000 0.196 9 E C 1.876 178.469 176.600 -0.012 0.000 1.066 9 E CA 0.281 56.751 56.400 0.116 0.000 0.871 9 E CB -1.262 28.575 29.700 0.228 0.000 0.863 9 E HN 0.519 nan 8.360 nan 0.000 0.520 10 W N 1.096 122.362 121.300 -0.056 0.000 2.342 10 W HA -0.190 4.471 4.660 0.002 0.000 0.297 10 W C 1.540 177.973 176.519 -0.143 0.000 1.213 10 W CA 0.544 57.851 57.345 -0.064 0.000 1.251 10 W CB -0.871 28.560 29.460 -0.048 0.000 1.136 10 W HN 0.056 nan 8.180 nan 0.000 0.526 11 I N 1.164 120.907 120.570 -1.378 0.000 2.226 11 I HA -0.177 3.994 4.170 0.002 0.000 0.245 11 I C 2.169 177.818 176.117 -0.779 0.000 1.100 11 I CA 1.492 61.867 61.300 -1.542 0.000 1.374 11 I CB -0.862 36.008 38.000 -1.884 0.000 1.057 11 I HN 0.048 nan 8.210 nan 0.000 0.413 12 W N -0.087 121.074 121.300 -0.231 0.000 2.436 12 W HA -0.018 4.643 4.660 0.002 0.000 0.284 12 W C 2.313 178.846 176.519 0.022 0.000 1.225 12 W CA 0.180 57.474 57.345 -0.086 0.000 1.271 12 W CB -0.557 28.875 29.460 -0.047 0.000 1.114 12 W HN 0.049 nan 8.180 nan 0.000 0.559 13 L N 0.409 121.757 121.223 0.207 0.000 2.056 13 L HA -0.164 4.177 4.340 0.002 0.000 0.207 13 L C 2.732 179.735 176.870 0.220 0.000 1.078 13 L CA 1.264 56.253 54.840 0.248 0.000 0.749 13 L CB -1.242 40.887 42.059 0.116 0.000 0.901 13 L HN 0.026 nan 8.230 nan 0.000 0.433 14 A N 0.060 122.965 122.820 0.141 0.000 1.877 14 A HA -0.195 4.126 4.320 0.002 0.000 0.216 14 A C 2.313 179.950 177.584 0.087 0.000 1.186 14 A CA 1.370 53.492 52.037 0.142 0.000 0.620 14 A CB -0.767 18.346 19.000 0.188 0.000 0.822 14 A HN 0.348 nan 8.150 nan 0.000 0.443 15 L N -0.606 120.642 121.223 0.041 0.000 2.012 15 L HA -0.176 4.166 4.340 0.002 0.000 0.210 15 L C 2.646 179.526 176.870 0.018 0.000 1.073 15 L CA 1.641 56.511 54.840 0.050 0.000 0.748 15 L CB -0.779 41.349 42.059 0.114 0.000 0.891 15 L HN 0.495 nan 8.230 nan 0.000 0.431 16 G N -1.481 107.309 108.800 -0.016 0.000 2.440 16 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 16 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 16 G C 1.449 176.150 174.900 -0.332 0.000 1.154 16 G CA 1.230 46.111 45.100 -0.365 0.000 0.767 16 G HN 0.346 nan 8.290 nan 0.000 0.552 17 T N 1.559 116.091 114.554 -0.036 0.000 2.746 17 T HA -0.004 4.347 4.350 0.002 0.000 0.267 17 T C 2.809 177.630 174.700 0.202 0.000 1.039 17 T CA 1.610 63.778 62.100 0.113 0.000 1.142 17 T CB -0.356 68.589 68.868 0.130 0.000 0.866 17 T HN 0.382 nan 8.240 nan 0.000 0.444 18 A N 1.019 123.910 122.820 0.119 0.000 1.898 18 A HA 0.070 4.391 4.320 0.002 0.000 0.216 18 A C 2.291 179.907 177.584 0.054 0.000 1.181 18 A CA 1.095 53.194 52.037 0.104 0.000 0.620 18 A CB -0.759 18.282 19.000 0.069 0.000 0.819 18 A HN 0.468 nan 8.150 nan 0.000 0.442 19 L N -0.950 120.279 121.223 0.009 0.000 2.093 19 L HA -0.157 4.184 4.340 0.002 0.000 0.208 19 L C 2.715 179.585 176.870 -0.000 0.000 1.085 19 L CA 0.820 55.651 54.840 -0.015 0.000 0.755 19 L CB -0.425 41.612 42.059 -0.037 0.000 0.904 19 L HN 0.330 nan 8.230 nan 0.000 0.435 20 M N -0.547 119.067 119.600 0.024 0.000 2.200 20 M HA -0.049 4.432 4.480 0.002 0.000 0.265 20 M C 2.364 178.729 176.300 0.108 0.000 1.066 20 M CA 1.616 56.974 55.300 0.097 0.000 1.127 20 M CB -1.554 31.134 32.600 0.146 0.000 1.379 20 M HN 0.288 nan 8.290 nan 0.000 0.420 21 G N 0.378 109.240 108.800 0.103 0.000 2.404 21 G HA2 -0.119 3.842 3.960 0.002 0.000 0.215 21 G HA3 -0.119 3.842 3.960 0.002 0.000 0.215 21 G C 1.450 176.270 174.900 -0.133 0.000 1.174 21 G CA 0.410 45.397 45.100 -0.189 0.000 0.780 21 G HN 0.286 nan 8.290 nan 0.000 0.537 22 L N 1.620 122.807 121.223 -0.060 0.000 2.083 22 L HA 0.114 4.455 4.340 0.002 0.000 0.209 22 L C 3.048 179.872 176.870 -0.077 0.000 1.083 22 L CA 1.600 56.404 54.840 -0.060 0.000 0.752 22 L CB -1.168 40.862 42.059 -0.050 0.000 0.899 22 L HN 0.250 nan 8.230 nan 0.000 0.433 23 G N -1.759 106.986 108.800 -0.091 0.000 2.402 23 G HA2 -0.225 3.737 3.960 0.002 0.000 0.216 23 G HA3 -0.225 3.737 3.960 0.002 0.000 0.216 23 G C 1.577 176.395 174.900 -0.137 0.000 1.162 23 G CA 1.230 46.208 45.100 -0.203 0.000 0.777 23 G HN 0.368 nan 8.290 nan 0.000 0.539 24 T N 1.516 116.087 114.554 0.029 0.000 2.684 24 T HA -0.073 4.278 4.350 0.002 0.000 0.267 24 T C 2.432 177.170 174.700 0.062 0.000 1.036 24 T CA 1.084 63.251 62.100 0.111 0.000 1.148 24 T CB -0.230 68.658 68.868 0.034 0.000 0.863 24 T HN 0.164 nan 8.240 nan 0.000 0.436 25 L N -0.425 120.789 121.223 -0.015 0.000 2.093 25 L HA -0.066 4.276 4.340 0.002 0.000 0.208 25 L C 2.363 179.241 176.870 0.012 0.000 1.085 25 L CA 1.390 56.224 54.840 -0.010 0.000 0.755 25 L CB -0.648 41.390 42.059 -0.035 0.000 0.904 25 L HN 0.258 nan 8.230 nan 0.000 0.435 26 Y N 0.400 120.620 120.300 -0.134 0.000 2.097 26 Y HA -0.300 4.252 4.550 0.002 0.000 0.282 26 Y C 2.295 178.168 175.900 -0.044 0.000 1.152 26 Y CA 1.607 59.612 58.100 -0.159 0.000 1.136 26 Y CB -0.352 37.916 38.460 -0.320 0.000 0.975 26 Y HN -0.031 nan 8.280 nan 0.000 0.498 27 F N -0.237 119.756 119.950 0.072 0.000 2.234 27 F HA -0.164 4.364 4.527 0.001 0.000 0.299 27 F C 2.342 178.155 175.800 0.022 0.000 1.087 27 F CA 0.940 58.958 58.000 0.031 0.000 1.340 27 F CB -1.127 37.959 39.000 0.144 0.000 1.031 27 F HN 0.111 nan 8.300 nan 0.000 0.500 28 L N -0.710 120.619 121.223 0.178 0.000 1.989 28 L HA -0.243 4.098 4.340 0.002 0.000 0.211 28 L C 2.408 179.288 176.870 0.017 0.000 1.071 28 L CA 1.102 55.997 54.840 0.091 0.000 0.749 28 L CB -0.581 41.509 42.059 0.052 0.000 0.890 28 L HN -0.051 nan 8.230 nan 0.000 0.431 29 V N -0.451 119.439 119.914 -0.039 0.000 2.307 29 V HA -0.307 3.814 4.120 0.002 0.000 0.245 29 V C 2.463 178.493 176.094 -0.106 0.000 1.045 29 V CA 1.691 63.945 62.300 -0.076 0.000 1.024 29 V CB -0.504 31.267 31.823 -0.088 0.000 0.651 29 V HN 0.399 nan 8.190 nan 0.000 0.449 30 K N 0.127 120.422 120.400 -0.175 0.000 2.063 30 K HA -0.165 4.156 4.320 0.002 0.000 0.208 30 K C 1.933 178.492 176.600 -0.067 0.000 1.048 30 K CA 1.570 57.790 56.287 -0.113 0.000 0.928 30 K CB -0.534 31.887 32.500 -0.132 0.000 0.713 30 K HN 0.561 nan 8.250 nan 0.000 0.442 31 G N 0.489 109.250 108.800 -0.065 0.000 2.956 31 G HA2 -0.019 3.943 3.960 0.002 0.000 0.207 31 G HA3 -0.019 3.943 3.960 0.002 0.000 0.207 31 G C 0.346 175.060 174.900 -0.309 0.000 1.162 31 G CA -0.265 44.548 45.100 -0.478 0.000 0.796 31 G HN 0.140 nan 8.290 nan 0.000 0.527 32 M N 0.429 119.933 119.600 -0.161 0.000 2.238 32 M HA 0.332 4.813 4.480 0.002 0.000 0.350 32 M C 1.556 177.788 176.300 -0.114 0.000 1.321 32 M CA 1.279 56.513 55.300 -0.109 0.000 1.097 32 M CB 0.892 33.452 32.600 -0.067 0.000 1.713 32 M HN 0.263 nan 8.290 nan 0.000 0.455 33 G N 2.051 110.796 108.800 -0.090 0.000 2.234 33 G HA2 -0.221 3.740 3.960 0.002 0.000 0.260 33 G HA3 -0.221 3.740 3.960 0.002 0.000 0.260 33 G C 0.087 174.945 174.900 -0.070 0.000 0.987 33 G CA -0.083 44.977 45.100 -0.065 0.000 0.625 33 G HN 0.585 nan 8.290 nan 0.000 0.532 34 V N 1.954 121.784 119.914 -0.139 0.000 2.617 34 V HA 0.331 4.452 4.120 0.002 0.000 0.304 34 V C 1.613 177.681 176.094 -0.043 0.000 1.040 34 V CA 1.656 63.886 62.300 -0.116 0.000 1.149 34 V CB 1.339 32.962 31.823 -0.332 0.000 0.914 34 V HN 1.031 nan 8.190 nan 0.000 0.487 35 S N 1.676 117.393 115.700 0.028 0.000 2.593 35 S HA 0.081 4.553 4.470 0.002 0.000 0.235 35 S C 0.490 175.119 174.600 0.048 0.000 1.059 35 S CA -0.026 58.190 58.200 0.027 0.000 0.953 35 S CB -0.114 63.103 63.200 0.028 0.000 0.897 35 S HN 0.764 nan 8.310 nan 0.000 0.507 36 D N 4.145 124.606 120.400 0.101 0.000 2.451 36 D HA 0.198 4.839 4.640 0.002 0.000 0.254 36 D C -1.482 174.837 176.300 0.030 0.000 1.204 36 D CA -1.238 52.822 54.000 0.099 0.000 0.896 36 D CB 0.935 41.860 40.800 0.209 0.000 1.136 36 D HN 0.009 nan 8.370 nan 0.000 0.499 37 P HA -0.207 nan 4.420 nan 0.000 0.217 37 P C 0.696 177.992 177.300 -0.008 0.000 1.158 37 P CA 1.191 64.294 63.100 0.004 0.000 0.887 37 P CB 0.153 31.857 31.700 0.007 0.000 0.792 38 D N -0.916 119.488 120.400 0.008 0.000 2.097 38 D HA -0.131 4.510 4.640 0.002 0.000 0.195 38 D C 1.986 178.323 176.300 0.063 0.000 0.989 38 D CA 1.687 55.702 54.000 0.026 0.000 0.827 38 D CB -0.652 40.197 40.800 0.081 0.000 0.966 38 D HN 0.094 nan 8.370 nan 0.000 0.456 39 A N 1.275 124.058 122.820 -0.061 0.000 1.933 39 A HA -0.198 4.123 4.320 0.002 0.000 0.218 39 A C 2.094 179.742 177.584 0.107 0.000 1.175 39 A CA 1.387 53.334 52.037 -0.151 0.000 0.628 39 A CB -0.427 18.023 19.000 -0.916 0.000 0.814 39 A HN 0.107 nan 8.150 nan 0.000 0.444 40 K N -0.200 120.218 120.400 0.029 0.000 2.089 40 K HA -0.207 4.114 4.320 0.002 0.000 0.210 40 K C 2.106 178.730 176.600 0.040 0.000 1.048 40 K CA 1.933 58.246 56.287 0.044 0.000 0.926 40 K CB -0.157 32.340 32.500 -0.004 0.000 0.714 40 K HN 0.461 nan 8.250 nan 0.000 0.448 41 K N -0.353 120.019 120.400 -0.046 0.000 2.026 41 K HA -0.136 4.185 4.320 0.002 0.000 0.208 41 K C 2.009 178.486 176.600 -0.204 0.000 1.048 41 K CA 1.674 57.856 56.287 -0.175 0.000 0.929 41 K CB -0.172 32.113 32.500 -0.359 0.000 0.713 41 K HN 0.038 nan 8.250 nan 0.000 0.439 42 F N -0.345 119.571 119.950 -0.057 0.000 2.146 42 F HA -0.159 4.369 4.527 0.002 0.000 0.298 42 F C 2.120 177.823 175.800 -0.161 0.000 1.096 42 F CA 1.187 59.112 58.000 -0.125 0.000 1.275 42 F CB -0.649 38.223 39.000 -0.213 0.000 1.008 42 F HN 0.038 nan 8.300 nan 0.000 0.480 43 Y N -0.095 120.234 120.300 0.049 0.000 2.165 43 Y HA -0.248 4.303 4.550 0.002 0.000 0.286 43 Y C 2.541 178.432 175.900 -0.016 0.000 1.155 43 Y CA 1.290 59.385 58.100 -0.008 0.000 1.164 43 Y CB -0.981 37.472 38.460 -0.012 0.000 0.978 43 Y HN 0.028 nan 8.280 nan 0.000 0.513 44 A N 0.135 123.032 122.820 0.129 0.000 1.883 44 A HA -0.204 4.117 4.320 0.002 0.000 0.217 44 A C 2.193 179.799 177.584 0.036 0.000 1.186 44 A CA 2.102 54.179 52.037 0.066 0.000 0.624 44 A CB -1.073 17.943 19.000 0.027 0.000 0.822 44 A HN 0.499 nan 8.150 nan 0.000 0.444 45 I N -0.210 120.363 120.570 0.004 0.000 2.353 45 I HA -0.148 4.023 4.170 0.002 0.000 0.248 45 I C 2.355 178.476 176.117 0.007 0.000 1.119 45 I CA 1.248 62.554 61.300 0.009 0.000 1.417 45 I CB -0.053 37.942 38.000 -0.008 0.000 1.078 45 I HN 0.315 nan 8.210 nan 0.000 0.421 46 V N -1.734 118.143 119.914 -0.061 0.000 3.217 46 V HA -0.084 4.037 4.120 0.002 0.000 0.264 46 V C 1.973 177.949 176.094 -0.197 0.000 1.135 46 V CA 1.854 64.040 62.300 -0.190 0.000 1.142 46 V CB -0.444 31.124 31.823 -0.425 0.000 0.754 46 V HN 0.337 nan 8.190 nan 0.000 0.484 47 T N 0.551 115.089 114.554 -0.027 0.000 2.852 47 T HA 0.135 4.487 4.350 0.002 0.000 0.256 47 T C 1.842 176.634 174.700 0.154 0.000 1.038 47 T CA 1.505 63.697 62.100 0.153 0.000 1.141 47 T CB -0.187 68.792 68.868 0.186 0.000 0.869 47 T HN 0.382 nan 8.240 nan 0.000 0.439 48 L N 1.212 122.496 121.223 0.102 0.000 2.042 48 L HA -0.133 4.208 4.340 0.002 0.000 0.210 48 L C 2.530 179.473 176.870 0.121 0.000 1.076 48 L CA 1.394 56.292 54.840 0.096 0.000 0.749 48 L CB -0.434 41.664 42.059 0.066 0.000 0.893 48 L HN 0.155 nan 8.230 nan 0.000 0.432 49 V N 0.816 120.803 119.914 0.122 0.000 2.261 49 V HA -0.177 3.944 4.120 0.002 0.000 0.246 49 V C -0.374 175.833 176.094 0.187 0.000 1.047 49 V CA 2.282 64.668 62.300 0.144 0.000 1.015 49 V CB -1.706 30.187 31.823 0.118 0.000 0.642 49 V HN 0.400 nan 8.190 nan 0.000 0.446 50 P HA -0.074 nan 4.420 nan 0.000 0.223 50 P C 1.476 178.926 177.300 0.249 0.000 1.151 50 P CA 1.783 65.034 63.100 0.252 0.000 0.787 50 P CB -0.015 31.873 31.700 0.313 0.000 0.788 51 A N 0.175 123.124 122.820 0.216 0.000 1.930 51 A HA -0.128 4.193 4.320 0.002 0.000 0.217 51 A C 2.303 180.042 177.584 0.259 0.000 1.175 51 A CA 1.198 53.363 52.037 0.212 0.000 0.627 51 A CB -1.497 17.589 19.000 0.143 0.000 0.815 51 A HN 0.114 nan 8.150 nan 0.000 0.443 52 I N -0.295 120.392 120.570 0.196 0.000 2.202 52 I HA -0.260 3.911 4.170 0.002 0.000 0.242 52 I C 2.981 179.215 176.117 0.196 0.000 1.091 52 I CA 1.032 62.432 61.300 0.166 0.000 1.368 52 I CB -0.317 37.768 38.000 0.142 0.000 1.058 52 I HN 0.347 nan 8.210 nan 0.000 0.410 53 A N 0.784 123.748 122.820 0.239 0.000 1.908 53 A HA -0.281 4.040 4.320 0.002 0.000 0.218 53 A C 2.254 180.032 177.584 0.323 0.000 1.181 53 A CA 1.634 53.845 52.037 0.289 0.000 0.627 53 A CB -1.081 18.104 19.000 0.309 0.000 0.818 53 A HN 0.494 nan 8.150 nan 0.000 0.445 54 F N 2.232 122.281 119.950 0.164 0.000 2.091 54 F HA -0.262 4.265 4.527 0.001 0.000 0.299 54 F C 2.626 178.506 175.800 0.134 0.000 1.103 54 F CA 2.734 60.814 58.000 0.133 0.000 1.228 54 F CB -0.836 38.217 39.000 0.089 0.000 0.984 54 F HN 0.333 nan 8.300 nan 0.000 0.477 55 T N -1.867 112.654 114.554 -0.055 0.000 2.867 55 T HA -0.154 4.197 4.350 0.002 0.000 0.268 55 T C 1.870 176.461 174.700 -0.181 0.000 1.057 55 T CA 1.351 63.315 62.100 -0.226 0.000 1.136 55 T CB -0.355 68.509 68.868 -0.007 0.000 0.874 55 T HN 0.251 nan 8.240 nan 0.000 0.466 56 M N -0.236 119.318 119.600 -0.076 0.000 2.288 56 M HA 0.198 4.679 4.480 0.002 0.000 0.266 56 M C 2.022 178.197 176.300 -0.208 0.000 1.072 56 M CA 0.915 56.128 55.300 -0.144 0.000 1.132 56 M CB -1.192 31.324 32.600 -0.140 0.000 1.386 56 M HN 0.279 nan 8.290 nan 0.000 0.432 57 Y N 0.602 120.800 120.300 -0.171 0.000 2.181 57 Y HA -0.233 4.318 4.550 0.001 0.000 0.288 57 Y C 2.388 178.176 175.900 -0.187 0.000 1.146 57 Y CA 1.360 59.367 58.100 -0.154 0.000 1.164 57 Y CB -0.516 37.900 38.460 -0.074 0.000 0.982 57 Y HN 0.106 nan 8.280 nan 0.000 0.515 58 L N -0.184 120.937 121.223 -0.169 0.000 2.083 58 L HA -0.204 4.137 4.340 0.002 0.000 0.209 58 L C 2.548 179.344 176.870 -0.124 0.000 1.083 58 L CA 2.185 56.899 54.840 -0.210 0.000 0.752 58 L CB -1.007 40.779 42.059 -0.454 0.000 0.899 58 L HN 0.277 nan 8.230 nan 0.000 0.433 59 S N -1.338 114.278 115.700 -0.139 0.000 2.423 59 S HA -0.208 4.263 4.470 0.002 0.000 0.231 59 S C 1.942 176.518 174.600 -0.040 0.000 1.014 59 S CA 1.371 59.535 58.200 -0.061 0.000 0.965 59 S CB -0.508 62.660 63.200 -0.054 0.000 0.785 59 S HN 0.535 nan 8.310 nan 0.000 0.495 60 M N 0.252 119.781 119.600 -0.118 0.000 2.123 60 M HA 0.084 4.565 4.480 0.002 0.000 0.263 60 M C 2.265 178.594 176.300 0.048 0.000 1.069 60 M CA 1.152 56.417 55.300 -0.059 0.000 1.133 60 M CB -0.543 31.861 32.600 -0.325 0.000 1.356 60 M HN 0.417 nan 8.290 nan 0.000 0.415 61 L N 1.067 122.299 121.223 0.016 0.000 2.042 61 L HA -0.169 4.172 4.340 0.002 0.000 0.210 61 L C 1.929 178.848 176.870 0.083 0.000 1.076 61 L CA 1.900 56.790 54.840 0.084 0.000 0.749 61 L CB -0.536 41.578 42.059 0.092 0.000 0.893 61 L HN 0.273 nan 8.230 nan 0.000 0.432 62 L N -0.971 120.285 121.223 0.055 0.000 2.552 62 L HA 0.179 4.520 4.340 0.002 0.000 0.227 62 L C 1.742 178.662 176.870 0.083 0.000 1.146 62 L CA 0.646 55.519 54.840 0.055 0.000 0.858 62 L CB -0.751 41.332 42.059 0.039 0.000 0.969 62 L HN 0.609 nan 8.230 nan 0.000 0.451 63 G N -0.949 107.914 108.800 0.104 0.000 2.194 63 G HA2 -0.401 3.561 3.960 0.002 0.000 0.236 63 G HA3 -0.401 3.561 3.960 0.002 0.000 0.236 63 G C 0.683 175.635 174.900 0.087 0.000 0.987 63 G CA 0.389 45.546 45.100 0.095 0.000 0.635 63 G HN 0.320 nan 8.290 nan 0.000 0.520 64 Y N 1.436 121.738 120.300 0.003 0.000 2.181 64 Y HA 0.198 4.750 4.550 0.004 0.000 0.288 64 Y C 2.354 178.248 175.900 -0.011 0.000 1.146 64 Y CA 2.543 60.661 58.100 0.029 0.000 1.164 64 Y CB -0.166 38.307 38.460 0.022 0.000 0.982 64 Y HN 0.287 nan 8.280 nan 0.000 0.515 65 G N 0.169 108.855 108.800 -0.191 0.000 3.496 65 G HA2 0.314 4.275 3.960 0.002 0.000 0.273 65 G HA3 0.314 4.275 3.960 0.002 0.000 0.273 65 G C -0.933 173.523 174.900 -0.741 0.000 1.279 65 G CA -0.137 44.441 45.100 -0.870 0.000 1.041 65 G HN 0.200 nan 8.290 nan 0.000 0.539 66 L N -0.033 121.018 121.223 -0.287 0.000 2.362 66 L HA 0.867 5.208 4.340 0.002 0.000 0.271 66 L C -0.561 176.297 176.870 -0.020 0.000 1.002 66 L CA -0.369 54.306 54.840 -0.275 0.000 0.818 66 L CB 2.660 44.468 42.059 -0.417 0.000 1.298 66 L HN -0.050 nan 8.230 nan 0.000 0.420 67 T N 4.512 119.075 114.554 0.015 0.000 2.883 67 T HA 0.610 4.961 4.350 0.002 0.000 0.301 67 T C -1.089 173.594 174.700 -0.029 0.000 1.158 67 T CA -0.721 61.404 62.100 0.042 0.000 1.007 67 T CB 0.990 69.932 68.868 0.125 0.000 1.186 67 T HN 0.526 nan 8.240 nan 0.000 0.499 68 M N 3.612 123.191 119.600 -0.035 0.000 2.157 68 M HA 0.460 4.942 4.480 0.002 0.000 0.354 68 M C -0.799 175.491 176.300 -0.017 0.000 1.170 68 M CA -0.691 54.581 55.300 -0.047 0.000 1.060 68 M CB 0.970 33.534 32.600 -0.060 0.000 1.615 68 M HN 0.292 nan 8.290 nan 0.000 0.460 69 V N 6.177 126.093 119.914 0.004 0.000 2.409 69 V HA 0.412 4.533 4.120 0.002 0.000 0.291 69 V C -2.159 173.941 176.094 0.009 0.000 1.020 69 V CA -1.671 60.678 62.300 0.081 0.000 0.848 69 V CB 1.766 33.734 31.823 0.242 0.000 0.990 69 V HN 0.613 nan 8.190 nan 0.000 0.430 70 P HA 0.407 nan 4.420 nan 0.000 0.276 70 P C -1.020 176.358 177.300 0.130 0.000 1.243 70 P CA 0.188 63.275 63.100 -0.022 0.000 0.768 70 P CB 0.287 31.995 31.700 0.012 0.000 0.856 71 F N -1.911 118.045 119.950 0.010 0.000 2.746 71 F HA 0.562 5.090 4.527 0.002 0.000 0.311 71 F C 0.497 176.280 175.800 -0.029 0.000 1.135 71 F CA -0.600 57.420 58.000 0.033 0.000 0.954 71 F CB 0.168 39.238 39.000 0.118 0.000 1.276 71 F HN 0.523 nan 8.300 nan 0.000 0.440 72 G N 0.539 109.418 108.800 0.131 0.000 2.283 72 G HA2 0.221 4.182 3.960 0.002 0.000 0.280 72 G HA3 0.221 4.182 3.960 0.002 0.000 0.280 72 G C 1.218 176.056 174.900 -0.103 0.000 1.029 72 G CA 0.972 46.019 45.100 -0.088 0.000 0.840 72 G HN 2.843 nan 8.290 nan 0.000 0.505 73 G N -1.283 107.481 108.800 -0.061 0.000 2.321 73 G HA2 -0.157 3.804 3.960 0.002 0.000 0.287 73 G HA3 -0.157 3.804 3.960 0.002 0.000 0.287 73 G C 0.162 174.996 174.900 -0.109 0.000 1.018 73 G CA 1.339 46.398 45.100 -0.069 0.000 0.855 73 G HN 1.236 nan 8.290 nan 0.000 0.507 74 E N -0.962 119.132 120.200 -0.177 0.000 2.410 74 E HA 0.479 4.831 4.350 0.002 0.000 0.269 74 E C -0.646 175.804 176.600 -0.251 0.000 0.937 74 E CA -1.004 55.272 56.400 -0.207 0.000 0.793 74 E CB 1.145 30.699 29.700 -0.242 0.000 1.314 74 E HN 0.153 nan 8.360 nan 0.000 0.447 75 Q N 1.773 121.451 119.800 -0.204 0.000 2.431 75 Q HA 0.290 4.631 4.340 0.002 0.000 0.249 75 Q C -0.923 174.947 176.000 -0.216 0.000 1.025 75 Q CA -0.359 55.332 55.803 -0.188 0.000 0.835 75 Q CB 0.791 29.461 28.738 -0.114 0.000 1.207 75 Q HN 0.336 nan 8.270 nan 0.000 0.490 76 N N 4.411 122.924 118.700 -0.312 0.000 2.419 76 N HA 0.246 4.987 4.740 0.002 0.000 0.264 76 N C -2.485 172.953 175.510 -0.120 0.000 1.031 76 N CA -1.420 51.464 53.050 -0.276 0.000 0.951 76 N CB 1.217 39.366 38.487 -0.562 0.000 1.101 76 N HN 0.194 nan 8.380 nan 0.000 0.488 77 P HA 0.185 nan 4.420 nan 0.000 0.269 77 P C -0.422 176.808 177.300 -0.116 0.000 1.252 77 P CA 0.043 63.063 63.100 -0.134 0.000 0.780 77 P CB 0.592 32.206 31.700 -0.143 0.000 0.829 78 I N 5.057 125.561 120.570 -0.109 0.000 2.382 78 I HA 0.175 4.346 4.170 0.002 0.000 0.285 78 I C 0.065 176.142 176.117 -0.066 0.000 1.007 78 I CA -1.052 60.251 61.300 0.005 0.000 1.142 78 I CB 0.889 38.963 38.000 0.122 0.000 1.289 78 I HN 0.272 nan 8.210 nan 0.000 0.453 79 Y N 6.348 126.676 120.300 0.045 0.000 2.644 79 Y HA -0.015 4.536 4.550 0.002 0.000 0.354 79 Y C 1.422 177.291 175.900 -0.051 0.000 1.166 79 Y CA -0.077 57.963 58.100 -0.100 0.000 1.591 79 Y CB 0.111 38.471 38.460 -0.167 0.000 1.346 79 Y HN 0.626 nan 8.280 nan 0.000 0.497 80 W N 0.757 122.122 121.300 0.108 0.000 2.584 80 W HA 0.022 4.682 4.660 0.001 0.000 0.264 80 W C 1.170 177.747 176.519 0.097 0.000 1.264 80 W CA 0.833 58.276 57.345 0.164 0.000 1.306 80 W CB -0.795 28.687 29.460 0.036 0.000 1.110 80 W HN 0.520 nan 8.180 nan 0.000 0.606 81 A N 2.181 124.556 122.820 -0.742 0.000 2.076 81 A HA -0.181 4.141 4.320 0.002 0.000 0.220 81 A C 2.172 179.453 177.584 -0.505 0.000 1.160 81 A CA 1.504 53.085 52.037 -0.759 0.000 0.653 81 A CB -0.746 17.745 19.000 -0.848 0.000 0.801 81 A HN 0.370 nan 8.150 nan 0.000 0.455 82 R N -1.573 118.514 120.500 -0.690 0.000 2.096 82 R HA -0.180 4.162 4.340 0.002 0.000 0.235 82 R C 1.813 177.217 176.300 -1.493 0.000 1.127 82 R CA 1.839 57.160 56.100 -1.299 0.000 0.968 82 R CB -0.547 28.651 30.300 -1.837 0.000 0.861 82 R HN 0.724 nan 8.270 nan 0.000 0.440 83 Y N 0.463 120.391 120.300 -0.620 0.000 2.314 83 Y HA -0.029 4.522 4.550 0.002 0.000 0.293 83 Y C 2.603 178.430 175.900 -0.122 0.000 1.129 83 Y CA 0.714 58.644 58.100 -0.283 0.000 1.201 83 Y CB -0.423 37.998 38.460 -0.065 0.000 0.999 83 Y HN 0.082 nan 8.280 nan 0.000 0.541 84 A N 0.223 123.105 122.820 0.102 0.000 1.933 84 A HA -0.241 4.080 4.320 0.002 0.000 0.218 84 A C 1.988 179.677 177.584 0.174 0.000 1.175 84 A CA 2.044 54.191 52.037 0.183 0.000 0.628 84 A CB -0.744 18.451 19.000 0.325 0.000 0.814 84 A HN 0.471 nan 8.150 nan 0.000 0.444 85 D N -1.070 119.329 120.400 -0.002 0.000 2.077 85 D HA -0.182 4.460 4.640 0.002 0.000 0.196 85 D C 1.759 178.169 176.300 0.184 0.000 0.986 85 D CA 1.340 55.386 54.000 0.076 0.000 0.829 85 D CB -0.424 40.322 40.800 -0.090 0.000 0.983 85 D HN 0.512 nan 8.370 nan 0.000 0.453 86 W N 0.736 121.986 121.300 -0.083 0.000 2.374 86 W HA -0.050 4.611 4.660 0.002 0.000 0.288 86 W C 2.341 178.772 176.519 -0.145 0.000 1.218 86 W CA 0.077 57.318 57.345 -0.173 0.000 1.245 86 W CB -1.517 27.768 29.460 -0.292 0.000 1.126 86 W HN 0.134 nan 8.180 nan 0.000 0.545 87 L N -0.553 120.696 121.223 0.042 0.000 2.081 87 L HA -0.221 4.121 4.340 0.002 0.000 0.212 87 L C 2.052 178.736 176.870 -0.309 0.000 1.080 87 L CA 2.056 56.770 54.840 -0.210 0.000 0.754 87 L CB -0.804 40.980 42.059 -0.458 0.000 0.893 87 L HN -0.183 nan 8.230 nan 0.000 0.433 88 F N -1.574 118.433 119.950 0.096 0.000 2.437 88 F HA 0.041 4.570 4.527 0.004 0.000 0.288 88 F C 2.524 178.370 175.800 0.077 0.000 1.085 88 F CA 1.056 59.104 58.000 0.081 0.000 1.430 88 F CB -1.243 37.803 39.000 0.078 0.000 1.120 88 F HN 0.120 nan 8.300 nan 0.000 0.556 89 T N -2.950 111.757 114.554 0.255 0.000 2.942 89 T HA -0.099 4.252 4.350 0.002 0.000 0.265 89 T C 1.955 176.702 174.700 0.078 0.000 1.062 89 T CA 1.441 63.640 62.100 0.166 0.000 1.139 89 T CB -1.053 67.914 68.868 0.166 0.000 0.883 89 T HN 0.315 nan 8.240 nan 0.000 0.468 90 T N 0.392 114.951 114.554 0.009 0.000 2.857 90 T HA 0.064 4.415 4.350 0.002 0.000 0.266 90 T C -0.564 174.235 174.700 0.165 0.000 1.048 90 T CA 0.594 62.677 62.100 -0.029 0.000 1.139 90 T CB -1.570 67.097 68.868 -0.334 0.000 0.874 90 T HN 0.325 nan 8.240 nan 0.000 0.455 91 P HA 0.117 nan 4.420 nan 0.000 0.219 91 P C 1.670 179.047 177.300 0.130 0.000 1.150 91 P CA 0.628 63.812 63.100 0.139 0.000 0.814 91 P CB -0.267 31.497 31.700 0.107 0.000 0.787 92 L N -1.392 119.906 121.223 0.124 0.000 2.046 92 L HA -0.143 4.199 4.340 0.002 0.000 0.208 92 L C 2.524 179.452 176.870 0.095 0.000 1.077 92 L CA 1.221 56.122 54.840 0.102 0.000 0.747 92 L CB -0.938 41.184 42.059 0.105 0.000 0.896 92 L HN -0.072 nan 8.230 nan 0.000 0.432 93 L N -0.659 120.619 121.223 0.093 0.000 2.083 93 L HA -0.237 4.104 4.340 0.002 0.000 0.209 93 L C 2.465 179.384 176.870 0.082 0.000 1.083 93 L CA 1.155 56.012 54.840 0.027 0.000 0.752 93 L CB -0.366 41.673 42.059 -0.034 0.000 0.899 93 L HN 0.258 nan 8.230 nan 0.000 0.433 94 L N -0.889 120.411 121.223 0.128 0.000 2.093 94 L HA -0.245 4.096 4.340 0.002 0.000 0.208 94 L C 2.529 179.473 176.870 0.123 0.000 1.085 94 L CA 0.977 55.880 54.840 0.105 0.000 0.755 94 L CB -0.433 41.697 42.059 0.117 0.000 0.904 94 L HN 0.315 nan 8.230 nan 0.000 0.435 95 L N -0.153 121.131 121.223 0.102 0.000 2.042 95 L HA -0.281 4.061 4.340 0.002 0.000 0.210 95 L C 2.277 179.190 176.870 0.071 0.000 1.076 95 L CA 1.572 56.450 54.840 0.062 0.000 0.749 95 L CB -0.462 41.615 42.059 0.029 0.000 0.893 95 L HN 0.384 nan 8.230 nan 0.000 0.432 96 D N -0.095 120.393 120.400 0.146 0.000 2.116 96 D HA -0.227 4.414 4.640 0.002 0.000 0.193 96 D C 2.300 178.806 176.300 0.344 0.000 0.998 96 D CA 1.372 55.546 54.000 0.290 0.000 0.836 96 D CB -0.178 40.890 40.800 0.447 0.000 0.951 96 D HN 0.351 nan 8.370 nan 0.000 0.449 97 L N 0.627 122.028 121.223 0.295 0.000 2.046 97 L HA -0.134 4.207 4.340 0.002 0.000 0.208 97 L C 2.637 179.559 176.870 0.087 0.000 1.077 97 L CA 1.114 56.128 54.840 0.290 0.000 0.747 97 L CB -0.452 41.828 42.059 0.369 0.000 0.896 97 L HN -0.035 nan 8.230 nan 0.000 0.432 98 A N 0.126 122.977 122.820 0.051 0.000 1.930 98 A HA -0.126 4.195 4.320 0.002 0.000 0.217 98 A C 2.274 179.789 177.584 -0.115 0.000 1.175 98 A CA 1.228 53.215 52.037 -0.085 0.000 0.627 98 A CB -0.609 18.403 19.000 0.019 0.000 0.815 98 A HN 0.335 nan 8.150 nan 0.000 0.443 99 L N -1.197 120.007 121.223 -0.032 0.000 2.046 99 L HA -0.180 4.161 4.340 0.002 0.000 0.208 99 L C 2.533 179.456 176.870 0.089 0.000 1.077 99 L CA 0.931 55.744 54.840 -0.044 0.000 0.747 99 L CB -0.613 41.291 42.059 -0.258 0.000 0.896 99 L HN 0.369 nan 8.230 nan 0.000 0.432 100 L N 0.339 121.697 121.223 0.226 0.000 1.978 100 L HA -0.219 4.122 4.340 0.002 0.000 0.218 100 L C 2.265 179.066 176.870 -0.115 0.000 1.075 100 L CA 2.232 57.141 54.840 0.116 0.000 0.767 100 L CB -0.538 41.568 42.059 0.079 0.000 0.890 100 L HN 0.255 nan 8.230 nan 0.000 0.434 101 V N -3.195 116.518 119.914 -0.334 0.000 3.577 101 V HA 0.199 4.320 4.120 0.002 0.000 0.294 101 V C 0.674 176.544 176.094 -0.372 0.000 1.317 101 V CA 0.468 62.464 62.300 -0.507 0.000 1.169 101 V CB -0.970 30.224 31.823 -1.048 0.000 1.011 101 V HN 0.642 nan 8.190 nan 0.000 0.426 102 D N 1.038 121.300 120.400 -0.230 0.000 2.697 102 D HA -0.195 4.446 4.640 0.002 0.000 0.235 102 D C 0.458 176.653 176.300 -0.174 0.000 1.167 102 D CA 0.895 54.803 54.000 -0.154 0.000 0.656 102 D CB -1.056 39.681 40.800 -0.105 0.000 1.025 102 D HN 1.184 nan 8.370 nan 0.000 0.419 103 A N 1.390 124.076 122.820 -0.222 0.000 2.520 103 A HA 0.241 4.563 4.320 0.002 0.000 0.235 103 A C 0.584 178.143 177.584 -0.041 0.000 1.065 103 A CA 0.156 52.106 52.037 -0.144 0.000 0.764 103 A CB 0.384 19.328 19.000 -0.093 0.000 1.002 103 A HN 0.365 nan 8.150 nan 0.000 0.502 104 D N 1.168 121.571 120.400 0.004 0.000 2.449 104 D HA 0.020 4.661 4.640 0.002 0.000 0.236 104 D C 1.312 177.631 176.300 0.031 0.000 1.149 104 D CA 0.411 54.423 54.000 0.019 0.000 0.878 104 D CB 0.547 41.369 40.800 0.037 0.000 1.198 104 D HN 0.655 nan 8.370 nan 0.000 0.446 105 Q N 1.094 120.908 119.800 0.023 0.000 2.061 105 Q HA -0.130 4.211 4.340 0.002 0.000 0.204 105 Q C 2.130 178.157 176.000 0.045 0.000 0.984 105 Q CA 1.571 57.391 55.803 0.028 0.000 0.846 105 Q CB -0.226 28.524 28.738 0.020 0.000 0.902 105 Q HN 0.723 nan 8.270 nan 0.000 0.421 106 G N -0.038 108.790 108.800 0.047 0.000 2.513 106 G HA2 -0.324 3.638 3.960 0.002 0.000 0.219 106 G HA3 -0.324 3.638 3.960 0.002 0.000 0.219 106 G C 1.371 176.318 174.900 0.079 0.000 1.160 106 G CA 1.571 46.705 45.100 0.056 0.000 0.767 106 G HN 0.311 nan 8.290 nan 0.000 0.571 107 T N 1.062 115.671 114.554 0.092 0.000 2.777 107 T HA 0.019 4.370 4.350 0.002 0.000 0.266 107 T C 2.404 177.180 174.700 0.127 0.000 1.040 107 T CA 0.878 63.051 62.100 0.121 0.000 1.141 107 T CB -0.112 68.850 68.868 0.157 0.000 0.868 107 T HN 0.267 nan 8.240 nan 0.000 0.444 108 I N 0.595 121.229 120.570 0.107 0.000 2.179 108 I HA -0.145 4.026 4.170 0.002 0.000 0.242 108 I C 2.315 178.487 176.117 0.091 0.000 1.088 108 I CA 0.888 62.246 61.300 0.097 0.000 1.357 108 I CB -0.352 37.687 38.000 0.064 0.000 1.051 108 I HN 0.161 nan 8.210 nan 0.000 0.409 109 L N 1.068 122.337 121.223 0.077 0.000 2.042 109 L HA -0.202 4.139 4.340 0.002 0.000 0.210 109 L C 2.576 179.497 176.870 0.085 0.000 1.076 109 L CA 2.156 57.037 54.840 0.068 0.000 0.749 109 L CB -0.815 41.276 42.059 0.053 0.000 0.893 109 L HN 0.217 nan 8.230 nan 0.000 0.432 110 A N -0.989 121.898 122.820 0.112 0.000 1.902 110 A HA -0.161 4.160 4.320 0.002 0.000 0.217 110 A C 2.268 179.972 177.584 0.201 0.000 1.181 110 A CA 1.848 53.978 52.037 0.155 0.000 0.623 110 A CB -0.761 18.375 19.000 0.227 0.000 0.818 110 A HN 0.451 nan 8.150 nan 0.000 0.443 111 L N -0.627 120.708 121.223 0.186 0.000 2.027 111 L HA -0.152 4.189 4.340 0.002 0.000 0.206 111 L C 2.559 179.516 176.870 0.146 0.000 1.074 111 L CA 1.134 56.080 54.840 0.177 0.000 0.745 111 L CB -0.559 41.583 42.059 0.137 0.000 0.898 111 L HN 0.242 nan 8.230 nan 0.000 0.433 112 V N 0.142 120.125 119.914 0.115 0.000 2.343 112 V HA -0.232 3.890 4.120 0.002 0.000 0.247 112 V C 2.587 178.727 176.094 0.076 0.000 1.051 112 V CA 2.044 64.400 62.300 0.094 0.000 1.036 112 V CB -1.309 30.561 31.823 0.077 0.000 0.654 112 V HN 0.588 nan 8.190 nan 0.000 0.451 113 G N -0.424 108.416 108.800 0.067 0.000 2.421 113 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 113 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 113 G C 1.789 176.708 174.900 0.032 0.000 1.171 113 G CA 1.005 46.127 45.100 0.038 0.000 0.775 113 G HN 0.608 nan 8.290 nan 0.000 0.543 114 A N 0.614 123.469 122.820 0.058 0.000 1.940 114 A HA -0.123 4.198 4.320 0.002 0.000 0.219 114 A C 2.109 179.743 177.584 0.084 0.000 1.176 114 A CA 2.147 54.222 52.037 0.064 0.000 0.631 114 A CB -0.503 18.617 19.000 0.199 0.000 0.814 114 A HN 0.405 nan 8.150 nan 0.000 0.446 115 D N -0.546 119.918 120.400 0.106 0.000 2.123 115 D HA -0.073 4.568 4.640 0.002 0.000 0.200 115 D C 2.069 178.397 176.300 0.048 0.000 0.976 115 D CA 1.384 55.446 54.000 0.104 0.000 0.831 115 D CB -0.294 40.591 40.800 0.142 0.000 0.974 115 D HN 0.358 nan 8.370 nan 0.000 0.469 116 G N 1.022 109.839 108.800 0.029 0.000 2.422 116 G HA2 -0.184 3.777 3.960 0.002 0.000 0.218 116 G HA3 -0.184 3.777 3.960 0.002 0.000 0.218 116 G C 1.942 176.839 174.900 -0.006 0.000 1.146 116 G CA 0.325 45.422 45.100 -0.004 0.000 0.769 116 G HN 0.320 nan 8.290 nan 0.000 0.547 117 I N 0.112 120.684 120.570 0.003 0.000 2.252 117 I HA -0.140 4.031 4.170 0.002 0.000 0.245 117 I C 2.759 178.878 176.117 0.004 0.000 1.102 117 I CA 1.036 62.336 61.300 -0.001 0.000 1.385 117 I CB -0.204 37.792 38.000 -0.006 0.000 1.064 117 I HN 0.216 nan 8.210 nan 0.000 0.414 118 M N 0.792 120.397 119.600 0.010 0.000 2.073 118 M HA -0.273 4.208 4.480 0.002 0.000 0.258 118 M C 2.212 178.520 176.300 0.012 0.000 1.070 118 M CA 2.150 57.448 55.300 -0.003 0.000 1.103 118 M CB -0.002 32.602 32.600 0.006 0.000 1.321 118 M HN 0.094 nan 8.290 nan 0.000 0.405 119 I N 0.011 120.605 120.570 0.039 0.000 2.286 119 I HA -0.095 4.076 4.170 0.002 0.000 0.245 119 I C 2.702 178.868 176.117 0.082 0.000 1.104 119 I CA 1.504 62.883 61.300 0.131 0.000 1.397 119 I CB -2.438 35.641 38.000 0.131 0.000 1.072 119 I HN 0.423 nan 8.210 nan 0.000 0.417 120 G N 1.166 109.964 108.800 -0.003 0.000 2.469 120 G HA2 -0.296 3.665 3.960 0.002 0.000 0.219 120 G HA3 -0.296 3.665 3.960 0.002 0.000 0.219 120 G C 1.687 176.503 174.900 -0.141 0.000 1.150 120 G CA 1.850 46.904 45.100 -0.076 0.000 0.763 120 G HN 0.490 nan 8.290 nan 0.000 0.561 121 T N -1.507 112.998 114.554 -0.082 0.000 2.942 121 T HA 0.152 4.504 4.350 0.002 0.000 0.265 121 T C 2.429 177.069 174.700 -0.100 0.000 1.062 121 T CA 1.354 63.408 62.100 -0.077 0.000 1.139 121 T CB -0.320 68.644 68.868 0.160 0.000 0.883 121 T HN 0.235 nan 8.240 nan 0.000 0.468 122 G N 1.671 110.432 108.800 -0.065 0.000 2.418 122 G HA2 -0.077 3.884 3.960 0.002 0.000 0.217 122 G HA3 -0.077 3.884 3.960 0.002 0.000 0.217 122 G C 1.425 176.198 174.900 -0.212 0.000 1.158 122 G CA 0.906 45.974 45.100 -0.054 0.000 0.771 122 G HN 0.466 nan 8.290 nan 0.000 0.545 123 L N 0.827 121.781 121.223 -0.448 0.000 2.017 123 L HA -0.005 4.336 4.340 0.002 0.000 0.208 123 L C 2.895 179.482 176.870 -0.473 0.000 1.073 123 L CA 1.485 55.853 54.840 -0.787 0.000 0.745 123 L CB -0.593 41.169 42.059 -0.495 0.000 0.894 123 L HN 0.072 nan 8.230 nan 0.000 0.432 124 V N 0.270 119.906 119.914 -0.463 0.000 2.287 124 V HA -0.241 3.880 4.120 0.002 0.000 0.248 124 V C 2.620 178.411 176.094 -0.506 0.000 1.053 124 V CA 1.894 63.828 62.300 -0.610 0.000 1.027 124 V CB -1.615 29.554 31.823 -1.090 0.000 0.646 124 V HN 0.656 nan 8.190 nan 0.000 0.447 125 G N -0.579 108.029 108.800 -0.319 0.000 2.422 125 G HA2 -0.200 3.761 3.960 0.002 0.000 0.218 125 G HA3 -0.200 3.761 3.960 0.002 0.000 0.218 125 G C 1.724 176.739 174.900 0.191 0.000 1.146 125 G CA 0.964 46.113 45.100 0.081 0.000 0.769 125 G HN 0.623 nan 8.290 nan 0.000 0.547 126 A N 0.177 123.106 122.820 0.181 0.000 2.015 126 A HA 0.205 4.527 4.320 0.002 0.000 0.219 126 A C 2.192 179.792 177.584 0.027 0.000 1.163 126 A CA 0.940 53.086 52.037 0.181 0.000 0.646 126 A CB -0.187 18.873 19.000 0.100 0.000 0.806 126 A HN 0.372 nan 8.150 nan 0.000 0.448 127 L N -0.713 120.476 121.223 -0.057 0.000 2.640 127 L HA 0.089 4.430 4.340 0.002 0.000 0.230 127 L C 0.204 177.059 176.870 -0.025 0.000 1.123 127 L CA -0.163 54.651 54.840 -0.044 0.000 0.900 127 L CB -0.016 41.972 42.059 -0.118 0.000 1.146 127 L HN 0.079 nan 8.230 nan 0.000 0.484 128 T N 0.832 115.364 114.554 -0.037 0.000 2.834 128 T HA 0.060 4.412 4.350 0.002 0.000 0.298 128 T C 1.187 175.915 174.700 0.048 0.000 0.966 128 T CA 0.117 62.231 62.100 0.024 0.000 1.141 128 T CB 1.062 69.994 68.868 0.107 0.000 0.905 128 T HN 0.185 nan 8.240 nan 0.000 0.535 129 K N 1.826 122.287 120.400 0.103 0.000 2.365 129 K HA 0.099 4.421 4.320 0.002 0.000 0.197 129 K C 0.329 177.010 176.600 0.136 0.000 1.042 129 K CA 0.286 56.666 56.287 0.156 0.000 0.987 129 K CB 0.424 32.999 32.500 0.124 0.000 0.779 129 K HN 0.332 nan 8.250 nan 0.000 0.484 130 V N 2.530 122.484 119.914 0.067 0.000 2.389 130 V HA -0.033 4.088 4.120 0.002 0.000 0.264 130 V C 0.796 176.886 176.094 -0.006 0.000 1.049 130 V CA -0.295 61.977 62.300 -0.048 0.000 0.932 130 V CB 0.251 31.836 31.823 -0.396 0.000 1.011 130 V HN 0.190 nan 8.190 nan 0.000 0.475 131 Y N 4.578 124.852 120.300 -0.044 0.000 2.069 131 Y HA -0.314 4.237 4.550 0.002 0.000 0.278 131 Y C 2.547 178.502 175.900 0.091 0.000 1.175 131 Y CA 2.472 60.564 58.100 -0.013 0.000 1.134 131 Y CB -0.125 38.415 38.460 0.133 0.000 0.965 131 Y HN 0.623 nan 8.280 nan 0.000 0.498 132 S N -0.681 115.094 115.700 0.125 0.000 2.359 132 S HA -0.225 4.246 4.470 0.002 0.000 0.224 132 S C 1.760 176.531 174.600 0.286 0.000 1.035 132 S CA 1.490 59.805 58.200 0.191 0.000 1.018 132 S CB -0.731 62.553 63.200 0.139 0.000 0.876 132 S HN 0.514 nan 8.310 nan 0.000 0.448 133 Y N 2.011 122.354 120.300 0.072 0.000 2.333 133 Y HA -0.000 4.551 4.550 0.002 0.000 0.290 133 Y C 2.298 178.243 175.900 0.075 0.000 1.144 133 Y CA 0.190 58.320 58.100 0.049 0.000 1.228 133 Y CB -0.852 37.677 38.460 0.115 0.000 0.985 133 Y HN 0.235 nan 8.280 nan 0.000 0.542 134 R N -0.856 119.702 120.500 0.097 0.000 2.117 134 R HA -0.199 4.142 4.340 0.002 0.000 0.243 134 R C 1.904 178.174 176.300 -0.050 0.000 1.143 134 R CA 1.901 57.972 56.100 -0.049 0.000 0.968 134 R CB -0.679 29.286 30.300 -0.559 0.000 0.863 134 R HN 0.261 nan 8.270 nan 0.000 0.444 135 F N -0.407 119.633 119.950 0.150 0.000 2.456 135 F HA -0.054 4.474 4.527 0.002 0.000 0.298 135 F C 2.245 178.158 175.800 0.188 0.000 1.104 135 F CA 0.405 58.507 58.000 0.171 0.000 1.435 135 F CB -0.368 38.631 39.000 -0.001 0.000 1.078 135 F HN -0.229 nan 8.300 nan 0.000 0.546 136 V N -1.042 118.978 119.914 0.177 0.000 2.343 136 V HA -0.297 3.825 4.120 0.002 0.000 0.247 136 V C 2.002 178.014 176.094 -0.137 0.000 1.051 136 V CA 1.701 63.963 62.300 -0.065 0.000 1.036 136 V CB -0.797 30.831 31.823 -0.324 0.000 0.654 136 V HN 0.418 nan 8.190 nan 0.000 0.451 137 W N -1.298 120.034 121.300 0.053 0.000 2.381 137 W HA -0.164 4.498 4.660 0.003 0.000 0.301 137 W C 2.438 178.921 176.519 -0.059 0.000 1.205 137 W CA 0.952 58.285 57.345 -0.021 0.000 1.285 137 W CB -0.612 28.826 29.460 -0.036 0.000 1.133 137 W HN 0.333 nan 8.180 nan 0.000 0.521 138 W N 1.362 122.634 121.300 -0.046 0.000 2.321 138 W HA -0.309 4.352 4.660 0.002 0.000 0.306 138 W C 2.374 178.845 176.519 -0.079 0.000 1.217 138 W CA 3.177 60.381 57.345 -0.236 0.000 1.257 138 W CB -0.634 28.703 29.460 -0.205 0.000 1.145 138 W HN -0.123 nan 8.180 nan 0.000 0.509 139 A N 0.160 123.070 122.820 0.150 0.000 1.898 139 A HA -0.165 4.157 4.320 0.002 0.000 0.216 139 A C 1.990 179.475 177.584 -0.165 0.000 1.181 139 A CA 1.983 53.992 52.037 -0.046 0.000 0.620 139 A CB -0.995 18.079 19.000 0.123 0.000 0.819 139 A HN 0.390 nan 8.150 nan 0.000 0.442 140 I N -0.776 119.736 120.570 -0.097 0.000 2.252 140 I HA -0.208 3.964 4.170 0.002 0.000 0.245 140 I C 2.817 178.874 176.117 -0.100 0.000 1.102 140 I CA 1.431 62.679 61.300 -0.086 0.000 1.385 140 I CB -0.285 37.688 38.000 -0.045 0.000 1.064 140 I HN 0.395 nan 8.210 nan 0.000 0.414 141 S N 0.200 115.827 115.700 -0.121 0.000 2.370 141 S HA -0.218 4.253 4.470 0.002 0.000 0.226 141 S C 2.108 176.563 174.600 -0.243 0.000 1.033 141 S CA 2.372 60.474 58.200 -0.163 0.000 1.011 141 S CB -0.373 62.699 63.200 -0.213 0.000 0.852 141 S HN 0.435 nan 8.310 nan 0.000 0.457 142 T N 1.970 116.261 114.554 -0.438 0.000 2.746 142 T HA -0.001 4.350 4.350 0.002 0.000 0.267 142 T C 2.064 176.630 174.700 -0.224 0.000 1.039 142 T CA 1.334 63.160 62.100 -0.457 0.000 1.142 142 T CB -0.728 67.624 68.868 -0.861 0.000 0.866 142 T HN 0.544 nan 8.240 nan 0.000 0.444 143 A N 1.475 124.188 122.820 -0.178 0.000 1.908 143 A HA 0.095 4.416 4.320 0.002 0.000 0.218 143 A C 2.647 180.223 177.584 -0.014 0.000 1.181 143 A CA 1.906 53.894 52.037 -0.081 0.000 0.627 143 A CB -1.109 17.845 19.000 -0.076 0.000 0.818 143 A HN 0.514 nan 8.150 nan 0.000 0.445 144 A N -0.769 122.037 122.820 -0.024 0.000 1.933 144 A HA -0.155 4.166 4.320 0.002 0.000 0.218 144 A C 2.268 179.916 177.584 0.107 0.000 1.175 144 A CA 1.879 53.941 52.037 0.042 0.000 0.628 144 A CB -0.527 18.480 19.000 0.012 0.000 0.814 144 A HN 0.609 nan 8.150 nan 0.000 0.444 145 M N -0.655 118.971 119.600 0.043 0.000 2.117 145 M HA -0.097 4.384 4.480 0.002 0.000 0.262 145 M C 1.889 178.249 176.300 0.100 0.000 1.065 145 M CA 1.566 56.917 55.300 0.086 0.000 1.114 145 M CB -0.252 32.373 32.600 0.041 0.000 1.361 145 M HN 0.437 nan 8.290 nan 0.000 0.408 146 L N -1.120 120.144 121.223 0.069 0.000 2.056 146 L HA -0.225 4.116 4.340 0.002 0.000 0.207 146 L C 2.479 179.425 176.870 0.127 0.000 1.078 146 L CA 1.238 56.124 54.840 0.076 0.000 0.749 146 L CB -0.972 41.107 42.059 0.033 0.000 0.901 146 L HN 0.320 nan 8.230 nan 0.000 0.433 147 Y N 0.998 121.319 120.300 0.035 0.000 2.069 147 Y HA -0.334 4.217 4.550 0.002 0.000 0.278 147 Y C 2.370 178.339 175.900 0.116 0.000 1.175 147 Y CA 1.854 59.992 58.100 0.064 0.000 1.134 147 Y CB -0.262 38.211 38.460 0.022 0.000 0.965 147 Y HN 0.016 nan 8.280 nan 0.000 0.498 148 I N -0.357 120.270 120.570 0.095 0.000 2.179 148 I HA -0.348 3.823 4.170 0.002 0.000 0.242 148 I C 2.329 178.401 176.117 -0.075 0.000 1.088 148 I CA 1.406 62.702 61.300 -0.007 0.000 1.357 148 I CB -0.440 37.614 38.000 0.090 0.000 1.051 148 I HN 0.247 nan 8.210 nan 0.000 0.409 149 L N -0.863 120.363 121.223 0.005 0.000 2.201 149 L HA -0.232 4.109 4.340 0.002 0.000 0.212 149 L C 2.612 179.537 176.870 0.091 0.000 1.105 149 L CA 1.206 56.066 54.840 0.034 0.000 0.775 149 L CB -0.743 41.357 42.059 0.069 0.000 0.913 149 L HN 0.289 nan 8.230 nan 0.000 0.440 150 Y N 0.617 120.892 120.300 -0.042 0.000 2.114 150 Y HA -0.233 4.318 4.550 0.002 0.000 0.284 150 Y C 2.455 178.326 175.900 -0.048 0.000 1.143 150 Y CA 1.731 59.855 58.100 0.039 0.000 1.135 150 Y CB -0.355 38.077 38.460 -0.048 0.000 0.980 150 Y HN -0.191 nan 8.280 nan 0.000 0.499 151 V N 0.868 120.618 119.914 -0.274 0.000 2.332 151 V HA -0.343 3.778 4.120 0.002 0.000 0.248 151 V C 2.455 178.139 176.094 -0.683 0.000 1.055 151 V CA 2.115 64.125 62.300 -0.483 0.000 1.038 151 V CB -0.837 30.703 31.823 -0.471 0.000 0.651 151 V HN 0.476 nan 8.190 nan 0.000 0.450 152 L N -1.913 119.032 121.223 -0.463 0.000 2.191 152 L HA -0.155 4.186 4.340 0.002 0.000 0.212 152 L C 2.255 178.900 176.870 -0.376 0.000 1.103 152 L CA 1.558 56.155 54.840 -0.405 0.000 0.769 152 L CB -0.484 41.501 42.059 -0.124 0.000 0.908 152 L HN 0.281 nan 8.230 nan 0.000 0.438 153 F N -1.589 118.065 119.950 -0.494 0.000 2.446 153 F HA 0.065 4.593 4.527 0.002 0.000 0.292 153 F C 1.347 176.533 175.800 -1.023 0.000 1.096 153 F CA 0.747 58.319 58.000 -0.713 0.000 1.438 153 F CB 0.375 38.854 39.000 -0.869 0.000 1.107 153 F HN -0.126 nan 8.300 nan 0.000 0.546 154 F N -1.550 118.149 119.950 -0.418 0.000 2.764 154 F HA 0.373 4.901 4.527 0.002 0.000 0.310 154 F C 1.538 177.101 175.800 -0.394 0.000 1.124 154 F CA -0.089 57.650 58.000 -0.434 0.000 1.252 154 F CB 0.316 38.868 39.000 -0.748 0.000 1.010 154 F HN -0.112 nan 8.300 nan 0.000 0.518 155 G N -0.903 107.676 108.800 -0.369 0.000 3.228 155 G HA2 0.204 4.166 3.960 0.002 0.000 0.245 155 G HA3 0.204 4.166 3.960 0.002 0.000 0.245 155 G C 0.098 174.951 174.900 -0.078 0.000 1.051 155 G CA 0.249 45.174 45.100 -0.291 0.000 0.809 155 G HN -0.014 nan 8.290 nan 0.000 0.531 163 M N 2.199 121.769 119.600 -0.050 0.000 2.250 163 M HA 0.562 5.043 4.480 0.002 0.000 0.344 163 M C 0.318 176.593 176.300 -0.042 0.000 1.150 163 M CA -0.451 54.814 55.300 -0.058 0.000 1.147 163 M CB 0.411 32.956 32.600 -0.092 0.000 1.498 163 M HN 0.320 nan 8.290 nan 0.000 0.461 164 R N 1.921 122.400 120.500 -0.036 0.000 2.638 164 R HA 0.115 4.456 4.340 0.002 0.000 0.268 164 R C -1.969 174.314 176.300 -0.028 0.000 1.006 164 R CA -1.091 54.993 56.100 -0.026 0.000 1.088 164 R CB -0.575 29.713 30.300 -0.020 0.000 0.950 164 R HN 0.492 nan 8.270 nan 0.000 0.419 165 P HA -0.189 nan 4.420 nan 0.000 0.223 165 P C 0.278 177.564 177.300 -0.024 0.000 1.144 165 P CA 1.334 64.421 63.100 -0.021 0.000 0.783 165 P CB 0.129 31.818 31.700 -0.018 0.000 0.771 166 E N -0.237 119.948 120.200 -0.026 0.000 2.072 166 E HA -0.094 4.257 4.350 0.002 0.000 0.191 166 E C 2.045 178.620 176.600 -0.042 0.000 0.985 166 E CA 0.887 57.268 56.400 -0.032 0.000 0.801 166 E CB -1.046 28.639 29.700 -0.026 0.000 0.750 166 E HN 0.035 nan 8.360 nan 0.000 0.452 167 V N 1.970 121.858 119.914 -0.043 0.000 2.237 167 V HA -0.310 3.812 4.120 0.002 0.000 0.245 167 V C 2.518 178.605 176.094 -0.012 0.000 1.046 167 V CA 2.025 64.296 62.300 -0.049 0.000 1.007 167 V CB -0.981 30.800 31.823 -0.070 0.000 0.638 167 V HN 0.409 nan 8.190 nan 0.000 0.445 168 A N -0.662 122.151 122.820 -0.012 0.000 1.917 168 A HA -0.290 4.031 4.320 0.002 0.000 0.219 168 A C 2.562 180.170 177.584 0.038 0.000 1.182 168 A CA 2.566 54.620 52.037 0.029 0.000 0.633 168 A CB -0.923 18.077 19.000 0.000 0.000 0.819 168 A HN 0.489 nan 8.150 nan 0.000 0.448 169 S N -1.364 114.332 115.700 -0.007 0.000 2.368 169 S HA -0.130 4.341 4.470 0.002 0.000 0.225 169 S C 2.051 176.615 174.600 -0.059 0.000 1.030 169 S CA 2.144 60.324 58.200 -0.033 0.000 0.999 169 S CB -0.495 62.683 63.200 -0.038 0.000 0.844 169 S HN 0.646 nan 8.310 nan 0.000 0.459 170 T N 1.254 115.772 114.554 -0.060 0.000 2.896 170 T HA 0.034 4.386 4.350 0.002 0.000 0.263 170 T C 1.334 175.964 174.700 -0.117 0.000 1.050 170 T CA 1.075 63.110 62.100 -0.108 0.000 1.140 170 T CB -0.429 68.360 68.868 -0.131 0.000 0.877 170 T HN 0.512 nan 8.240 nan 0.000 0.457 171 F N 2.237 122.090 119.950 -0.163 0.000 2.095 171 F HA -0.030 4.498 4.527 0.002 0.000 0.298 171 F C 2.210 177.912 175.800 -0.163 0.000 1.104 171 F CA 1.318 59.222 58.000 -0.160 0.000 1.232 171 F CB -0.223 38.684 39.000 -0.156 0.000 0.987 171 F HN -0.068 nan 8.300 nan 0.000 0.475 172 K N -0.029 120.191 120.400 -0.301 0.000 2.032 172 K HA -0.157 4.165 4.320 0.002 0.000 0.209 172 K C 2.011 178.375 176.600 -0.394 0.000 1.048 172 K CA 1.770 57.817 56.287 -0.399 0.000 0.927 172 K CB -0.431 31.968 32.500 -0.168 0.000 0.712 172 K HN 0.229 nan 8.250 nan 0.000 0.441 173 V N 1.763 121.511 119.914 -0.276 0.000 2.233 173 V HA -0.290 3.831 4.120 0.002 0.000 0.247 173 V C 2.308 178.236 176.094 -0.276 0.000 1.050 173 V CA 1.772 63.936 62.300 -0.226 0.000 1.010 173 V CB -0.446 31.271 31.823 -0.176 0.000 0.637 173 V HN 0.322 nan 8.190 nan 0.000 0.444 174 L N -0.344 120.667 121.223 -0.353 0.000 2.083 174 L HA -0.205 4.136 4.340 0.002 0.000 0.209 174 L C 2.765 179.459 176.870 -0.294 0.000 1.083 174 L CA 1.964 56.593 54.840 -0.352 0.000 0.752 174 L CB -0.659 41.122 42.059 -0.464 0.000 0.899 174 L HN 0.318 nan 8.230 nan 0.000 0.433 175 R N 0.428 120.557 120.500 -0.618 0.000 2.091 175 R HA -0.176 4.165 4.340 0.002 0.000 0.238 175 R C 2.030 178.104 176.300 -0.376 0.000 1.136 175 R CA 1.776 57.475 56.100 -0.667 0.000 0.959 175 R CB -0.105 29.445 30.300 -1.249 0.000 0.856 175 R HN 0.404 nan 8.270 nan 0.000 0.437 176 N N 0.135 118.658 118.700 -0.294 0.000 2.188 176 N HA -0.111 4.630 4.740 0.002 0.000 0.184 176 N C 1.797 177.288 175.510 -0.031 0.000 1.018 176 N CA 1.129 54.116 53.050 -0.107 0.000 0.858 176 N CB -0.247 38.190 38.487 -0.084 0.000 0.989 176 N HN 0.058 nan 8.380 nan 0.000 0.426 177 V N 1.215 121.108 119.914 -0.034 0.000 2.343 177 V HA -0.220 3.902 4.120 0.002 0.000 0.247 177 V C 2.199 178.363 176.094 0.117 0.000 1.051 177 V CA 1.804 64.144 62.300 0.066 0.000 1.036 177 V CB -0.899 30.989 31.823 0.108 0.000 0.654 177 V HN 0.344 nan 8.190 nan 0.000 0.451 178 T N -0.150 114.426 114.554 0.038 0.000 2.674 178 T HA -0.175 4.176 4.350 0.002 0.000 0.265 178 T C 1.955 176.594 174.700 -0.102 0.000 1.039 178 T CA 1.746 63.755 62.100 -0.151 0.000 1.150 178 T CB -0.288 68.319 68.868 -0.435 0.000 0.864 178 T HN 0.262 nan 8.240 nan 0.000 0.427 179 V N 1.206 121.092 119.914 -0.047 0.000 2.287 179 V HA -0.167 3.954 4.120 0.002 0.000 0.248 179 V C 2.649 178.819 176.094 0.127 0.000 1.053 179 V CA 1.437 63.775 62.300 0.062 0.000 1.027 179 V CB -0.711 31.210 31.823 0.164 0.000 0.646 179 V HN 0.306 nan 8.190 nan 0.000 0.447 180 V N -0.485 119.502 119.914 0.121 0.000 2.261 180 V HA -0.242 3.880 4.120 0.002 0.000 0.246 180 V C 2.239 178.445 176.094 0.187 0.000 1.047 180 V CA 2.111 64.489 62.300 0.129 0.000 1.015 180 V CB -0.441 31.440 31.823 0.098 0.000 0.642 180 V HN 0.422 nan 8.190 nan 0.000 0.446 181 L N -1.968 119.406 121.223 0.252 0.000 2.044 181 L HA -0.134 4.207 4.340 0.002 0.000 0.205 181 L C 2.473 179.644 176.870 0.502 0.000 1.075 181 L CA 1.593 56.633 54.840 0.334 0.000 0.747 181 L CB -0.569 41.722 42.059 0.387 0.000 0.903 181 L HN 0.386 nan 8.230 nan 0.000 0.435 182 W N 0.121 121.527 121.300 0.177 0.000 2.363 182 W HA -0.121 4.540 4.660 0.002 0.000 0.296 182 W C 2.851 179.485 176.519 0.193 0.000 1.212 182 W CA 0.842 58.272 57.345 0.143 0.000 1.260 182 W CB -1.116 28.319 29.460 -0.043 0.000 1.131 182 W HN 0.009 nan 8.180 nan 0.000 0.530 183 S N -0.028 115.889 115.700 0.363 0.000 2.419 183 S HA -0.123 4.348 4.470 0.002 0.000 0.233 183 S C 1.989 176.730 174.600 0.234 0.000 1.016 183 S CA 1.277 59.623 58.200 0.244 0.000 0.974 183 S CB -0.534 62.767 63.200 0.170 0.000 0.786 183 S HN 0.248 nan 8.310 nan 0.000 0.492 184 A N -0.113 122.844 122.820 0.228 0.000 2.014 184 A HA 0.033 4.354 4.320 0.002 0.000 0.218 184 A C 1.687 179.363 177.584 0.154 0.000 1.163 184 A CA 0.764 52.880 52.037 0.132 0.000 0.652 184 A CB -0.641 18.373 19.000 0.022 0.000 0.808 184 A HN 0.510 nan 8.150 nan 0.000 0.449 185 Y N 0.800 121.194 120.300 0.157 0.000 2.097 185 Y HA -0.133 4.418 4.550 0.002 0.000 0.282 185 Y C -0.026 176.097 175.900 0.372 0.000 1.152 185 Y CA 2.184 60.440 58.100 0.260 0.000 1.136 185 Y CB -1.339 37.110 38.460 -0.019 0.000 0.975 185 Y HN 0.322 nan 8.280 nan 0.000 0.498 186 P HA -0.126 nan 4.420 nan 0.000 0.218 186 P C 1.683 179.427 177.300 0.740 0.000 1.149 186 P CA 1.574 65.015 63.100 0.569 0.000 0.817 186 P CB -0.045 31.799 31.700 0.239 0.000 0.785 187 V N 0.136 120.328 119.914 0.464 0.000 2.358 187 V HA -0.172 3.949 4.120 0.002 0.000 0.246 187 V C 2.816 179.067 176.094 0.261 0.000 1.047 187 V CA 1.577 64.080 62.300 0.339 0.000 1.035 187 V CB -1.203 30.742 31.823 0.204 0.000 0.658 187 V HN -0.057 nan 8.190 nan 0.000 0.452 188 V N -1.122 118.904 119.914 0.187 0.000 2.295 188 V HA -0.302 3.820 4.120 0.002 0.000 0.246 188 V C 2.026 178.238 176.094 0.198 0.000 1.049 188 V CA 2.419 64.716 62.300 -0.005 0.000 1.024 188 V CB -0.783 30.766 31.823 -0.457 0.000 0.648 188 V HN 0.762 nan 8.190 nan 0.000 0.447 189 W N 0.149 121.636 121.300 0.312 0.000 2.338 189 W HA -0.229 4.431 4.660 0.002 0.000 0.304 189 W C 2.242 178.908 176.519 0.247 0.000 1.212 189 W CA 1.695 59.298 57.345 0.429 0.000 1.264 189 W CB -0.172 29.666 29.460 0.630 0.000 1.142 189 W HN 0.195 nan 8.180 nan 0.000 0.512 190 L N 1.401 122.991 121.223 0.611 0.000 2.046 190 L HA -0.171 4.171 4.340 0.002 0.000 0.208 190 L C 2.285 179.243 176.870 0.147 0.000 1.077 190 L CA 2.336 57.326 54.840 0.251 0.000 0.747 190 L CB -0.904 41.119 42.059 -0.060 0.000 0.896 190 L HN 0.321 nan 8.230 nan 0.000 0.432 191 I N -3.874 116.768 120.570 0.120 0.000 3.603 191 I HA 0.307 4.479 4.170 0.002 0.000 0.297 191 I C 1.234 177.381 176.117 0.049 0.000 1.269 191 I CA 0.340 61.678 61.300 0.064 0.000 1.361 191 I CB -0.893 37.129 38.000 0.037 0.000 1.063 191 I HN 0.147 nan 8.210 nan 0.000 0.448 192 G N 1.256 110.080 108.800 0.040 0.000 2.531 192 G HA2 0.230 4.192 3.960 0.002 0.000 0.281 192 G HA3 0.230 4.192 3.960 0.002 0.000 0.281 192 G C 0.938 175.844 174.900 0.010 0.000 1.382 192 G CA 0.275 45.383 45.100 0.013 0.000 1.045 192 G HN 0.312 nan 8.290 nan 0.000 0.533 193 S N -1.288 114.430 115.700 0.029 0.000 2.469 193 S HA -0.087 4.384 4.470 0.002 0.000 0.238 193 S C 1.624 176.245 174.600 0.035 0.000 0.998 193 S CA 1.715 59.950 58.200 0.059 0.000 0.957 193 S CB -0.078 63.171 63.200 0.082 0.000 0.764 193 S HN 0.525 nan 8.310 nan 0.000 0.514 194 E N 1.263 121.330 120.200 -0.223 0.000 2.371 194 E HA 0.271 4.622 4.350 0.002 0.000 0.194 194 E C 1.479 177.565 176.600 -0.857 0.000 1.012 194 E CA 0.701 56.737 56.400 -0.607 0.000 0.860 194 E CB -0.102 28.808 29.700 -1.318 0.000 0.811 194 E HN 0.651 nan 8.360 nan 0.000 0.502 195 G N -0.556 107.958 108.800 -0.476 0.000 3.306 195 G HA2 0.373 4.334 3.960 0.002 0.000 0.202 195 G HA3 0.373 4.334 3.960 0.002 0.000 0.202 195 G C 0.957 176.031 174.900 0.290 0.000 1.673 195 G CA 0.132 45.129 45.100 -0.171 0.000 0.776 195 G HN 0.166 nan 8.290 nan 0.000 0.740 196 A N -0.793 122.225 122.820 0.329 0.000 2.119 196 A HA 0.417 4.738 4.320 0.002 0.000 0.216 196 A C 1.947 179.674 177.584 0.237 0.000 1.152 196 A CA 1.608 53.842 52.037 0.328 0.000 0.708 196 A CB -0.789 18.296 19.000 0.142 0.000 0.805 196 A HN 2.223 nan 8.150 nan 0.000 0.460 197 G N -0.650 108.251 108.800 0.168 0.000 2.221 197 G HA2 -0.275 3.686 3.960 0.002 0.000 0.265 197 G HA3 -0.275 3.686 3.960 0.002 0.000 0.265 197 G C 0.554 175.499 174.900 0.075 0.000 1.041 197 G CA 0.595 45.765 45.100 0.117 0.000 0.807 197 G HN 0.511 nan 8.290 nan 0.000 0.502 198 I N -1.089 119.518 120.570 0.062 0.000 2.876 198 I HA 0.104 4.276 4.170 0.002 0.000 0.264 198 I C 1.049 177.179 176.117 0.023 0.000 1.204 198 I CA 0.598 61.921 61.300 0.037 0.000 1.485 198 I CB 0.202 38.220 38.000 0.029 0.000 1.103 198 I HN 0.111 nan 8.210 nan 0.000 0.446 199 V N 2.505 122.432 119.914 0.021 0.000 2.459 199 V HA 0.354 4.475 4.120 0.002 0.000 0.295 199 V C -2.189 173.916 176.094 0.018 0.000 1.029 199 V CA -1.715 60.589 62.300 0.007 0.000 0.874 199 V CB 1.356 33.169 31.823 -0.017 0.000 0.985 199 V HN -0.039 nan 8.190 nan 0.000 0.438 200 P HA 0.160 nan 4.420 nan 0.000 0.274 200 P C 0.691 178.025 177.300 0.057 0.000 1.246 200 P CA -0.457 62.668 63.100 0.042 0.000 0.795 200 P CB 0.799 32.527 31.700 0.046 0.000 1.006 201 L N 2.312 123.587 121.223 0.086 0.000 2.131 201 L HA -0.193 4.148 4.340 0.002 0.000 0.210 201 L C 1.767 178.726 176.870 0.149 0.000 1.092 201 L CA 2.104 57.021 54.840 0.128 0.000 0.759 201 L CB -1.556 40.600 42.059 0.161 0.000 0.903 201 L HN 0.495 nan 8.230 nan 0.000 0.435 202 N N -1.286 117.507 118.700 0.155 0.000 2.270 202 N HA -0.181 4.561 4.740 0.002 0.000 0.181 202 N C 1.642 177.255 175.510 0.171 0.000 1.016 202 N CA 1.241 54.431 53.050 0.232 0.000 0.870 202 N CB -0.300 38.336 38.487 0.248 0.000 0.979 202 N HN 0.255 nan 8.380 nan 0.000 0.431 203 I N 1.435 122.041 120.570 0.059 0.000 2.406 203 I HA -0.134 4.038 4.170 0.002 0.000 0.249 203 I C 2.543 178.580 176.117 -0.133 0.000 1.122 203 I CA 1.027 62.286 61.300 -0.068 0.000 1.431 203 I CB -1.232 36.736 38.000 -0.054 0.000 1.087 203 I HN 0.440 nan 8.210 nan 0.000 0.424 204 E N 1.031 121.189 120.200 -0.071 0.000 2.077 204 E HA -0.207 4.144 4.350 0.002 0.000 0.193 204 E C 1.958 178.495 176.600 -0.106 0.000 0.989 204 E CA 1.981 58.296 56.400 -0.141 0.000 0.800 204 E CB 0.130 29.797 29.700 -0.055 0.000 0.746 204 E HN 0.359 nan 8.360 nan 0.000 0.452 205 T N 1.677 116.258 114.554 0.045 0.000 2.821 205 T HA -0.152 4.200 4.350 0.002 0.000 0.267 205 T C 1.781 176.505 174.700 0.039 0.000 1.046 205 T CA 1.116 63.294 62.100 0.129 0.000 1.139 205 T CB -0.281 68.687 68.868 0.166 0.000 0.871 205 T HN 0.171 nan 8.240 nan 0.000 0.454 206 L N 1.115 122.194 121.223 -0.239 0.000 2.042 206 L HA 0.001 4.342 4.340 0.002 0.000 0.210 206 L C 2.089 178.748 176.870 -0.352 0.000 1.076 206 L CA 1.624 56.085 54.840 -0.633 0.000 0.749 206 L CB -0.771 40.546 42.059 -1.237 0.000 0.893 206 L HN 0.243 nan 8.230 nan 0.000 0.432 207 L N -1.745 119.300 121.223 -0.297 0.000 2.017 207 L HA -0.207 4.134 4.340 0.002 0.000 0.208 207 L C 2.476 179.241 176.870 -0.175 0.000 1.073 207 L CA 1.204 55.876 54.840 -0.281 0.000 0.745 207 L CB -0.704 41.133 42.059 -0.370 0.000 0.894 207 L HN 0.210 nan 8.230 nan 0.000 0.432 208 F N -0.664 119.248 119.950 -0.064 0.000 2.216 208 F HA -0.228 4.300 4.527 0.002 0.000 0.300 208 F C 2.542 178.410 175.800 0.114 0.000 1.085 208 F CA 1.102 59.110 58.000 0.013 0.000 1.326 208 F CB -0.541 38.547 39.000 0.147 0.000 1.027 208 F HN 0.065 nan 8.300 nan 0.000 0.497 209 M N -0.382 119.388 119.600 0.284 0.000 2.099 209 M HA -0.161 4.320 4.480 0.002 0.000 0.262 209 M C 2.097 178.455 176.300 0.096 0.000 1.067 209 M CA 1.558 57.000 55.300 0.236 0.000 1.124 209 M CB -0.384 32.322 32.600 0.177 0.000 1.353 209 M HN 0.005 nan 8.290 nan 0.000 0.410 210 V N 1.234 121.153 119.914 0.008 0.000 2.295 210 V HA -0.304 3.817 4.120 0.002 0.000 0.246 210 V C 2.505 178.619 176.094 0.034 0.000 1.049 210 V CA 1.631 63.922 62.300 -0.015 0.000 1.024 210 V CB -0.853 30.922 31.823 -0.081 0.000 0.648 210 V HN 0.495 nan 8.190 nan 0.000 0.447 211 L N -0.256 120.983 121.223 0.026 0.000 2.017 211 L HA -0.187 4.154 4.340 0.002 0.000 0.208 211 L C 2.455 179.446 176.870 0.202 0.000 1.073 211 L CA 1.699 56.565 54.840 0.044 0.000 0.745 211 L CB -0.773 41.138 42.059 -0.247 0.000 0.894 211 L HN 0.332 nan 8.230 nan 0.000 0.432 212 D N -0.291 120.275 120.400 0.276 0.000 2.097 212 D HA -0.149 4.492 4.640 0.002 0.000 0.195 212 D C 2.337 178.758 176.300 0.201 0.000 0.989 212 D CA 1.195 55.383 54.000 0.315 0.000 0.827 212 D CB -0.283 40.775 40.800 0.429 0.000 0.966 212 D HN 0.075 nan 8.370 nan 0.000 0.456 213 V N 0.954 120.946 119.914 0.129 0.000 2.332 213 V HA -0.224 3.897 4.120 0.002 0.000 0.248 213 V C 2.495 178.670 176.094 0.135 0.000 1.055 213 V CA 1.731 64.088 62.300 0.094 0.000 1.038 213 V CB -0.537 31.307 31.823 0.035 0.000 0.651 213 V HN 0.132 nan 8.190 nan 0.000 0.450 214 S N 0.378 116.160 115.700 0.135 0.000 2.368 214 S HA -0.130 4.341 4.470 0.002 0.000 0.225 214 S C 2.137 176.872 174.600 0.226 0.000 1.030 214 S CA 1.385 59.679 58.200 0.157 0.000 0.999 214 S CB -0.454 62.825 63.200 0.132 0.000 0.844 214 S HN 0.657 nan 8.310 nan 0.000 0.459 215 A N 0.964 123.922 122.820 0.229 0.000 2.119 215 A HA 0.028 4.349 4.320 0.002 0.000 0.217 215 A C 1.965 179.659 177.584 0.183 0.000 1.153 215 A CA 0.985 53.163 52.037 0.235 0.000 0.692 215 A CB -0.079 19.033 19.000 0.187 0.000 0.799 215 A HN 0.425 nan 8.150 nan 0.000 0.458 216 K N -1.384 119.142 120.400 0.209 0.000 2.266 216 K HA 0.176 4.497 4.320 0.002 0.000 0.209 216 K C 1.741 178.537 176.600 0.326 0.000 1.065 216 K CA 0.843 57.261 56.287 0.218 0.000 0.946 216 K CB -0.074 32.547 32.500 0.201 0.000 1.069 216 K HN 0.163 nan 8.250 nan 0.000 0.472 217 V N 1.212 121.313 119.914 0.313 0.000 2.346 217 V HA -0.080 4.042 4.120 0.002 0.000 0.244 217 V C 2.327 178.628 176.094 0.346 0.000 1.037 217 V CA 2.172 64.705 62.300 0.388 0.000 1.029 217 V CB -0.789 31.156 31.823 0.204 0.000 0.663 217 V HN 0.516 nan 8.190 nan 0.000 0.454 218 G N -0.470 108.475 108.800 0.241 0.000 2.459 218 G HA2 -0.337 3.624 3.960 0.002 0.000 0.217 218 G HA3 -0.337 3.624 3.960 0.002 0.000 0.217 218 G C 1.598 176.633 174.900 0.226 0.000 1.183 218 G CA 1.144 46.361 45.100 0.196 0.000 0.776 218 G HN 0.439 nan 8.290 nan 0.000 0.552 219 F N 2.374 122.393 119.950 0.115 0.000 2.120 219 F HA -0.063 4.465 4.527 0.002 0.000 0.300 219 F C 2.586 178.415 175.800 0.048 0.000 1.095 219 F CA 1.918 59.966 58.000 0.080 0.000 1.249 219 F CB -0.401 38.663 39.000 0.107 0.000 0.995 219 F HN 0.124 nan 8.300 nan 0.000 0.480 220 G N 0.123 109.110 108.800 0.312 0.000 2.403 220 G HA2 -0.170 3.791 3.960 0.002 0.000 0.216 220 G HA3 -0.170 3.791 3.960 0.002 0.000 0.216 220 G C 1.761 176.686 174.900 0.042 0.000 1.154 220 G CA 0.840 45.955 45.100 0.026 0.000 0.784 220 G HN 0.424 nan 8.290 nan 0.000 0.538 221 L N 0.062 121.464 121.223 0.299 0.000 2.046 221 L HA -0.039 4.302 4.340 0.002 0.000 0.208 221 L C 2.833 179.748 176.870 0.074 0.000 1.077 221 L CA 0.787 55.792 54.840 0.275 0.000 0.747 221 L CB -0.332 41.857 42.059 0.218 0.000 0.896 221 L HN 0.199 nan 8.230 nan 0.000 0.432 222 I N -0.727 119.833 120.570 -0.017 0.000 2.179 222 I HA -0.317 3.854 4.170 0.002 0.000 0.242 222 I C 2.455 178.458 176.117 -0.190 0.000 1.088 222 I CA 1.012 62.243 61.300 -0.114 0.000 1.357 222 I CB -0.294 37.596 38.000 -0.183 0.000 1.051 222 I HN 0.214 nan 8.210 nan 0.000 0.409 223 L N 0.700 121.754 121.223 -0.282 0.000 2.046 223 L HA -0.161 4.180 4.340 0.002 0.000 0.208 223 L C 2.136 178.841 176.870 -0.275 0.000 1.077 223 L CA 1.916 56.556 54.840 -0.333 0.000 0.747 223 L CB -0.498 41.352 42.059 -0.348 0.000 0.896 223 L HN 0.166 nan 8.230 nan 0.000 0.432 224 L N -0.857 120.240 121.223 -0.211 0.000 2.492 224 L HA 0.002 4.343 4.340 0.002 0.000 0.223 224 L C 2.179 179.032 176.870 -0.029 0.000 1.132 224 L CA 0.019 54.737 54.840 -0.203 0.000 0.850 224 L CB -0.476 41.443 42.059 -0.234 0.000 0.966 224 L HN 0.217 nan 8.230 nan 0.000 0.454 225 R N -0.291 120.202 120.500 -0.011 0.000 2.275 225 R HA 0.080 4.421 4.340 0.002 0.000 0.199 225 R C 1.134 177.436 176.300 0.003 0.000 0.989 225 R CA 0.145 56.261 56.100 0.028 0.000 1.016 225 R CB -0.202 30.111 30.300 0.021 0.000 0.918 225 R HN 0.183 nan 8.270 nan 0.000 0.473 226 S N 0.264 115.935 115.700 -0.049 0.000 2.616 226 S HA 0.251 4.722 4.470 0.002 0.000 0.277 226 S C 0.875 175.479 174.600 0.008 0.000 1.234 226 S CA -0.599 57.570 58.200 -0.052 0.000 1.028 226 S CB 2.102 65.229 63.200 -0.121 0.000 0.988 226 S HN 0.027 nan 8.310 nan 0.000 0.522 227 R N 2.227 122.740 120.500 0.022 0.000 2.310 227 R HA 0.375 4.716 4.340 0.002 0.000 0.202 227 R C 1.888 178.236 176.300 0.079 0.000 0.933 227 R CA 0.960 57.121 56.100 0.102 0.000 1.054 227 R CB -0.800 29.519 30.300 0.032 0.000 0.985 227 R HN 0.743 nan 8.270 nan 0.000 0.489 228 A N 0.843 123.639 122.820 -0.039 0.000 2.125 228 A HA -0.104 4.217 4.320 0.002 0.000 0.219 228 A C 1.861 179.355 177.584 -0.150 0.000 1.156 228 A CA 1.343 53.327 52.037 -0.088 0.000 0.671 228 A CB -0.769 18.149 19.000 -0.137 0.000 0.794 228 A HN 0.552 nan 8.150 nan 0.000 0.459 229 I N -5.186 115.236 120.570 -0.246 0.000 3.111 229 I HA 0.220 4.391 4.170 0.002 0.000 0.272 229 I C 0.101 176.125 176.117 -0.155 0.000 1.268 229 I CA 0.010 61.048 61.300 -0.435 0.000 1.467 229 I CB -0.135 37.467 38.000 -0.664 0.000 1.087 229 I HN 0.051 nan 8.210 nan 0.000 0.467 230 F N 2.091 122.038 119.950 -0.004 0.000 2.397 230 F HA 0.663 5.192 4.527 0.002 0.000 0.331 230 F C 1.416 177.240 175.800 0.039 0.000 1.090 230 F CA -0.457 57.572 58.000 0.049 0.000 1.065 230 F CB 1.208 40.229 39.000 0.035 0.000 1.184 230 F HN -0.086 nan 8.300 nan 0.000 0.499 231 G N 0.000 108.929 108.800 0.215 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 231 G CA 0.000 45.178 45.100 0.131 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925