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 2avd_1_A DATA FIRST_RESID 44 DATA SEQUENCE QCLLPPEDSR LWQYLLSRSM REHPALRSLR LLTLEQPQGD SMMTCEQAQL DATA SEQUENCE LANLARLIQA KKALDLGTFT GYSALALALA LPADGRVVTC EVDAQPPELG DATA SEQUENCE RPLWRQAEAE HKIDLRLKPA LETLDELLAA GEAGTFDVAV VDADKENCSA DATA SEQUENCE YYERCLQLLR PGGILAVLRV LWRGKVLQPP KGDVAAECVR NLNERIRRDV DATA SEQUENCE RVYISLLPLG DGLTLAFKI 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 175.966 176.000 -0.057 0.000 1.003 44 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 44 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 45 C N 0.868 120.133 119.300 -0.059 0.000 2.609 45 C HA 0.480 4.943 4.460 0.006 0.000 0.313 45 C C 1.340 176.294 174.990 -0.060 0.000 1.175 45 C CA -0.643 58.331 59.018 -0.072 0.000 1.434 45 C CB 1.160 28.841 27.740 -0.098 0.000 2.005 45 C HN 0.444 nan 8.230 nan 0.000 0.471 46 L N 1.367 122.555 121.223 -0.058 0.000 2.418 46 L HA 0.182 4.525 4.340 0.006 0.000 0.218 46 L C 0.215 177.047 176.870 -0.063 0.000 1.125 46 L CA 1.064 55.878 54.840 -0.043 0.000 0.835 46 L CB -0.158 41.889 42.059 -0.020 0.000 0.953 46 L HN 0.551 nan 8.230 nan 0.000 0.454 47 L N -0.170 120.979 121.223 -0.123 0.000 2.330 47 L HA 0.442 4.785 4.340 0.006 0.000 0.271 47 L C -1.908 174.845 176.870 -0.195 0.000 1.013 47 L CA -1.937 52.788 54.840 -0.192 0.000 0.816 47 L CB 1.402 43.226 42.059 -0.390 0.000 1.287 47 L HN -0.144 nan 8.230 nan 0.000 0.435 48 P HA 0.305 nan 4.420 nan 0.000 0.275 48 P C -2.659 174.514 177.300 -0.211 0.000 1.266 48 P CA -1.251 61.771 63.100 -0.130 0.000 0.793 48 P CB -0.598 31.076 31.700 -0.043 0.000 1.074 49 P HA 0.070 nan 4.420 nan 0.000 0.268 49 P C 0.855 178.059 177.300 -0.159 0.000 1.208 49 P CA 0.207 63.225 63.100 -0.137 0.000 0.777 49 P CB 0.295 31.959 31.700 -0.061 0.000 0.875 50 E N 1.044 121.147 120.200 -0.161 0.000 2.160 50 E HA -0.202 4.151 4.350 0.006 0.000 0.195 50 E C 1.015 177.719 176.600 0.173 0.000 0.991 50 E CA 1.317 57.683 56.400 -0.056 0.000 0.810 50 E CB -0.134 29.577 29.700 0.018 0.000 0.742 50 E HN 0.623 nan 8.360 nan 0.000 0.466 51 D N 0.606 121.061 120.400 0.092 0.000 2.340 51 D HA -0.059 4.584 4.640 0.006 0.000 0.220 51 D C 0.353 176.722 176.300 0.115 0.000 1.039 51 D CA 0.027 54.092 54.000 0.108 0.000 0.866 51 D CB -0.035 40.801 40.800 0.061 0.000 0.913 51 D HN -0.048 nan 8.370 nan 0.000 0.523 52 S N -0.119 115.658 115.700 0.129 0.000 2.576 52 S HA 0.168 4.641 4.470 0.006 0.000 0.276 52 S C 1.248 175.948 174.600 0.167 0.000 1.339 52 S CA -0.706 57.569 58.200 0.124 0.000 1.039 52 S CB 2.172 65.432 63.200 0.100 0.000 0.902 52 S HN 0.036 nan 8.310 nan 0.000 0.516 53 R N 0.064 120.636 120.500 0.120 0.000 2.094 53 R HA -0.123 4.221 4.340 0.006 0.000 0.239 53 R C 2.064 178.451 176.300 0.146 0.000 1.137 53 R CA 1.620 57.788 56.100 0.114 0.000 0.943 53 R CB -0.770 29.573 30.300 0.072 0.000 0.850 53 R HN 0.664 nan 8.270 nan 0.000 0.433 54 L N 0.303 121.611 121.223 0.142 0.000 2.093 54 L HA -0.161 4.183 4.340 0.006 0.000 0.208 54 L C 1.966 178.972 176.870 0.228 0.000 1.085 54 L CA 1.572 56.499 54.840 0.145 0.000 0.755 54 L CB -0.626 41.495 42.059 0.103 0.000 0.904 54 L HN 0.338 nan 8.230 nan 0.000 0.435 55 W N -0.153 121.195 121.300 0.079 0.000 2.358 55 W HA -0.215 4.449 4.660 0.006 0.000 0.303 55 W C 2.187 178.757 176.519 0.086 0.000 1.208 55 W CA 1.239 58.630 57.345 0.076 0.000 1.274 55 W CB -0.010 29.479 29.460 0.048 0.000 1.138 55 W HN 0.267 nan 8.180 nan 0.000 0.515 56 Q N -0.400 119.499 119.800 0.165 0.000 2.181 56 Q HA -0.256 4.088 4.340 0.006 0.000 0.205 56 Q C 1.856 177.849 176.000 -0.012 0.000 0.980 56 Q CA 1.786 57.624 55.803 0.059 0.000 0.862 56 Q CB -1.151 27.652 28.738 0.108 0.000 0.905 56 Q HN 0.545 nan 8.270 nan 0.000 0.429 57 Y N 1.039 121.297 120.300 -0.072 0.000 2.114 57 Y HA -0.225 4.329 4.550 0.006 0.000 0.284 57 Y C 2.268 178.073 175.900 -0.158 0.000 1.143 57 Y CA 1.531 59.582 58.100 -0.083 0.000 1.135 57 Y CB -0.404 38.030 38.460 -0.044 0.000 0.980 57 Y HN 0.108 nan 8.280 nan 0.000 0.499 58 L N -0.242 120.936 121.223 -0.074 0.000 2.043 58 L HA -0.271 4.072 4.340 0.006 0.000 0.212 58 L C 2.145 178.765 176.870 -0.417 0.000 1.075 58 L CA 1.795 56.463 54.840 -0.287 0.000 0.752 58 L CB -0.488 41.274 42.059 -0.495 0.000 0.891 58 L HN 0.380 nan 8.230 nan 0.000 0.432 59 L N -0.516 120.418 121.223 -0.482 0.000 2.005 59 L HA -0.193 4.150 4.340 0.006 0.000 0.207 59 L C 2.893 179.627 176.870 -0.227 0.000 1.072 59 L CA 1.540 56.180 54.840 -0.334 0.000 0.744 59 L CB -0.861 41.047 42.059 -0.251 0.000 0.895 59 L HN 0.488 nan 8.230 nan 0.000 0.433 60 S N -0.264 115.301 115.700 -0.225 0.000 2.399 60 S HA -0.184 4.289 4.470 0.006 0.000 0.231 60 S C 1.987 176.439 174.600 -0.248 0.000 1.022 60 S CA 0.881 58.962 58.200 -0.198 0.000 0.983 60 S CB -0.290 62.805 63.200 -0.174 0.000 0.803 60 S HN 0.248 nan 8.310 nan 0.000 0.480 61 R N 1.243 121.523 120.500 -0.367 0.000 2.310 61 R HA 0.278 4.621 4.340 0.006 0.000 0.202 61 R C 2.119 178.295 176.300 -0.208 0.000 0.933 61 R CA 0.797 56.687 56.100 -0.351 0.000 1.054 61 R CB -0.132 29.819 30.300 -0.583 0.000 0.985 61 R HN 0.733 nan 8.270 nan 0.000 0.489 62 S N -2.413 113.180 115.700 -0.178 0.000 2.727 62 S HA 0.256 4.729 4.470 0.006 0.000 0.249 62 S C 0.566 175.120 174.600 -0.077 0.000 1.079 62 S CA -0.446 57.684 58.200 -0.116 0.000 0.912 62 S CB 0.345 63.474 63.200 -0.119 0.000 0.861 62 S HN -0.105 nan 8.310 nan 0.000 0.484 63 M N 2.777 122.330 119.600 -0.079 0.000 2.219 63 M HA 0.362 4.845 4.480 0.006 0.000 0.353 63 M C 0.010 176.300 176.300 -0.018 0.000 1.304 63 M CA 0.648 55.929 55.300 -0.032 0.000 1.115 63 M CB 0.125 32.714 32.600 -0.019 0.000 1.664 63 M HN 0.330 nan 8.290 nan 0.000 0.459 64 R N 1.944 122.447 120.500 0.005 0.000 2.701 64 R HA 0.268 4.611 4.340 0.006 0.000 0.281 64 R C -0.720 175.601 176.300 0.035 0.000 1.367 64 R CA -0.345 55.761 56.100 0.010 0.000 1.510 64 R CB 0.751 31.052 30.300 0.001 0.000 1.306 64 R HN 0.673 nan 8.270 nan 0.000 0.682 65 E N 1.699 121.932 120.200 0.055 0.000 2.376 65 E HA -0.032 4.321 4.350 0.006 0.000 0.266 65 E C -0.078 176.582 176.600 0.099 0.000 1.009 65 E CA -0.013 56.441 56.400 0.091 0.000 0.902 65 E CB 0.668 30.445 29.700 0.128 0.000 0.972 65 E HN 0.208 nan 8.360 nan 0.000 0.439 66 H N 4.684 123.761 119.070 0.012 0.000 3.038 66 H HA -0.044 4.515 4.556 0.006 0.000 0.338 66 H C -1.764 173.583 175.328 0.031 0.000 1.041 66 H CA -1.041 55.015 56.048 0.014 0.000 1.394 66 H CB 0.948 30.711 29.762 0.003 0.000 1.357 66 H HN 0.356 nan 8.280 nan 0.000 0.600 67 P HA -0.190 nan 4.420 nan 0.000 0.216 67 P C 1.120 178.525 177.300 0.175 0.000 1.154 67 P CA 2.468 65.564 63.100 -0.007 0.000 0.865 67 P CB -0.041 31.585 31.700 -0.122 0.000 0.789 68 A N -1.126 121.944 122.820 0.418 0.000 1.933 68 A HA -0.176 4.147 4.320 0.006 0.000 0.218 68 A C 2.139 179.856 177.584 0.222 0.000 1.175 68 A CA 1.404 53.615 52.037 0.290 0.000 0.628 68 A CB -1.581 17.569 19.000 0.251 0.000 0.814 68 A HN 0.151 nan 8.150 nan 0.000 0.444 69 L N -0.215 121.146 121.223 0.231 0.000 2.056 69 L HA -0.077 4.267 4.340 0.006 0.000 0.207 69 L C 2.459 179.502 176.870 0.289 0.000 1.078 69 L CA 2.234 57.178 54.840 0.173 0.000 0.749 69 L CB -0.600 41.490 42.059 0.053 0.000 0.901 69 L HN 0.480 nan 8.230 nan 0.000 0.433 70 R N -1.097 119.538 120.500 0.226 0.000 2.083 70 R HA -0.163 4.180 4.340 0.006 0.000 0.237 70 R C 2.228 178.620 176.300 0.153 0.000 1.137 70 R CA 1.876 58.088 56.100 0.187 0.000 0.951 70 R CB -0.300 30.070 30.300 0.118 0.000 0.851 70 R HN 0.405 nan 8.270 nan 0.000 0.434 71 S N 1.063 116.843 115.700 0.133 0.000 2.368 71 S HA -0.152 4.322 4.470 0.006 0.000 0.225 71 S C 1.720 176.382 174.600 0.103 0.000 1.030 71 S CA 1.126 59.384 58.200 0.097 0.000 0.999 71 S CB -0.340 62.910 63.200 0.082 0.000 0.844 71 S HN 0.278 nan 8.310 nan 0.000 0.459 72 L N 2.324 123.642 121.223 0.157 0.000 2.042 72 L HA -0.070 4.274 4.340 0.006 0.000 0.210 72 L C 2.323 179.283 176.870 0.150 0.000 1.076 72 L CA 1.811 56.756 54.840 0.175 0.000 0.749 72 L CB -0.711 41.515 42.059 0.279 0.000 0.893 72 L HN 0.197 nan 8.230 nan 0.000 0.432 73 R N -0.736 119.867 120.500 0.171 0.000 2.070 73 R HA -0.163 4.181 4.340 0.006 0.000 0.233 73 R C 2.324 178.612 176.300 -0.021 0.000 1.137 73 R CA 2.034 58.105 56.100 -0.048 0.000 0.945 73 R CB -0.437 29.805 30.300 -0.097 0.000 0.845 73 R HN 0.457 nan 8.270 nan 0.000 0.430 74 L N 0.684 121.920 121.223 0.023 0.000 2.046 74 L HA -0.198 4.146 4.340 0.006 0.000 0.208 74 L C 2.570 179.443 176.870 0.005 0.000 1.077 74 L CA 0.773 55.622 54.840 0.014 0.000 0.747 74 L CB -0.565 41.509 42.059 0.026 0.000 0.896 74 L HN 0.301 nan 8.230 nan 0.000 0.432 75 L N -0.367 120.860 121.223 0.008 0.000 2.017 75 L HA -0.190 4.153 4.340 0.006 0.000 0.208 75 L C 2.456 179.309 176.870 -0.028 0.000 1.073 75 L CA 2.110 56.944 54.840 -0.011 0.000 0.745 75 L CB -0.804 41.245 42.059 -0.016 0.000 0.894 75 L HN 0.135 nan 8.230 nan 0.000 0.432 76 T N -0.022 114.512 114.554 -0.033 0.000 2.788 76 T HA -0.167 4.186 4.350 0.006 0.000 0.268 76 T C 1.884 176.584 174.700 -0.001 0.000 1.044 76 T CA 1.798 63.868 62.100 -0.050 0.000 1.139 76 T CB -0.352 68.486 68.868 -0.049 0.000 0.867 76 T HN 0.321 nan 8.240 nan 0.000 0.454 77 L N 0.831 122.053 121.223 -0.001 0.000 2.465 77 L HA 0.024 4.367 4.340 0.006 0.000 0.224 77 L C 2.298 179.175 176.870 0.011 0.000 1.145 77 L CA 0.682 55.528 54.840 0.010 0.000 0.834 77 L CB -0.340 41.717 42.059 -0.002 0.000 0.944 77 L HN 0.116 nan 8.230 nan 0.000 0.451 78 E N -0.185 120.016 120.200 0.002 0.000 2.502 78 E HA 0.013 4.367 4.350 0.006 0.000 0.194 78 E C 0.317 176.919 176.600 0.004 0.000 1.062 78 E CA 0.343 56.743 56.400 0.001 0.000 0.867 78 E CB 0.100 29.796 29.700 -0.005 0.000 0.888 78 E HN 0.433 nan 8.360 nan 0.000 0.510 79 Q N 0.453 120.261 119.800 0.012 0.000 2.235 79 Q HA 0.389 4.733 4.340 0.006 0.000 0.256 79 Q C -2.324 173.707 176.000 0.052 0.000 0.951 79 Q CA -2.668 53.148 55.803 0.023 0.000 0.890 79 Q CB 0.320 29.063 28.738 0.009 0.000 1.279 79 Q HN -0.124 nan 8.270 nan 0.000 0.444 80 P HA -0.034 nan 4.420 nan 0.000 0.264 80 P C -0.487 176.873 177.300 0.100 0.000 1.183 80 P CA 0.538 63.671 63.100 0.056 0.000 0.763 80 P CB 0.364 32.090 31.700 0.045 0.000 0.807 81 Q N 1.163 121.006 119.800 0.072 0.000 2.452 81 Q HA -0.213 4.130 4.340 0.006 0.000 0.248 81 Q C 1.518 177.605 176.000 0.146 0.000 0.874 81 Q CA 1.372 57.214 55.803 0.065 0.000 1.208 81 Q CB -2.415 26.347 28.738 0.040 0.000 1.569 81 Q HN 0.721 nan 8.270 nan 0.000 0.579 82 G N 1.238 110.144 108.800 0.177 0.000 2.450 82 G HA2 -0.293 3.670 3.960 0.006 0.000 0.220 82 G HA3 -0.293 3.670 3.960 0.006 0.000 0.220 82 G C 0.969 175.976 174.900 0.179 0.000 1.130 82 G CA 1.043 46.288 45.100 0.242 0.000 0.760 82 G HN 0.666 nan 8.290 nan 0.000 0.557 83 D N 0.497 120.934 120.400 0.062 0.000 2.363 83 D HA 0.047 4.690 4.640 0.006 0.000 0.226 83 D C 1.900 178.176 176.300 -0.040 0.000 1.020 83 D CA 0.542 54.545 54.000 0.005 0.000 0.892 83 D CB -0.347 40.441 40.800 -0.020 0.000 0.900 83 D HN 0.205 nan 8.370 nan 0.000 0.531 84 S N -0.098 115.548 115.700 -0.091 0.000 2.474 84 S HA -0.055 4.419 4.470 0.006 0.000 0.235 84 S C 1.079 175.571 174.600 -0.182 0.000 0.997 84 S CA -0.089 57.969 58.200 -0.237 0.000 0.949 84 S CB -0.424 62.455 63.200 -0.536 0.000 0.766 84 S HN 0.476 nan 8.310 nan 0.000 0.517 85 M N 2.778 122.383 119.600 0.009 0.000 2.252 85 M HA 0.093 4.576 4.480 0.006 0.000 0.333 85 M C 0.315 176.642 176.300 0.046 0.000 1.111 85 M CA -0.002 55.377 55.300 0.131 0.000 1.140 85 M CB 0.422 33.102 32.600 0.133 0.000 1.538 85 M HN 0.294 nan 8.290 nan 0.000 0.448 86 M N 3.578 123.245 119.600 0.111 0.000 2.248 86 M HA 0.277 4.760 4.480 0.006 0.000 0.337 86 M C 0.016 176.367 176.300 0.086 0.000 1.121 86 M CA -0.394 54.972 55.300 0.109 0.000 1.155 86 M CB 0.264 32.959 32.600 0.158 0.000 1.514 86 M HN 0.780 nan 8.290 nan 0.000 0.452 87 T N 0.545 115.152 114.554 0.088 0.000 2.906 87 T HA 0.092 4.445 4.350 0.006 0.000 0.320 87 T C 1.472 176.281 174.700 0.182 0.000 1.088 87 T CA -0.348 61.813 62.100 0.103 0.000 1.120 87 T CB 0.294 69.250 68.868 0.146 0.000 1.000 87 T HN 1.012 nan 8.240 nan 0.000 0.550 88 C N 1.542 120.945 119.300 0.171 0.000 2.413 88 C HA -0.066 4.397 4.460 0.006 0.000 0.277 88 C C 2.541 177.673 174.990 0.236 0.000 1.265 88 C CA 0.975 60.161 59.018 0.279 0.000 1.752 88 C CB -1.353 26.516 27.740 0.216 0.000 1.998 88 C HN 0.973 nan 8.230 nan 0.000 0.489 89 E N 1.591 121.908 120.200 0.196 0.000 2.208 89 E HA -0.189 4.165 4.350 0.006 0.000 0.193 89 E C 1.843 178.535 176.600 0.154 0.000 0.988 89 E CA 1.294 57.782 56.400 0.146 0.000 0.828 89 E CB -0.768 29.002 29.700 0.117 0.000 0.763 89 E HN 0.814 nan 8.360 nan 0.000 0.478 90 Q N 0.651 120.560 119.800 0.183 0.000 2.016 90 Q HA 0.008 4.351 4.340 0.006 0.000 0.200 90 Q C 2.355 178.437 176.000 0.138 0.000 0.978 90 Q CA 1.729 57.624 55.803 0.153 0.000 0.833 90 Q CB -0.236 28.592 28.738 0.149 0.000 0.895 90 Q HN 0.438 nan 8.270 nan 0.000 0.427 91 A N 1.026 123.956 122.820 0.184 0.000 1.908 91 A HA -0.311 4.012 4.320 0.006 0.000 0.218 91 A C 1.990 179.612 177.584 0.064 0.000 1.181 91 A CA 1.909 54.026 52.037 0.133 0.000 0.627 91 A CB -0.666 18.451 19.000 0.195 0.000 0.818 91 A HN 0.426 nan 8.150 nan 0.000 0.445 92 Q N -1.055 118.797 119.800 0.087 0.000 2.079 92 Q HA -0.151 4.192 4.340 0.006 0.000 0.200 92 Q C 1.982 178.010 176.000 0.048 0.000 0.974 92 Q CA 1.541 57.375 55.803 0.052 0.000 0.840 92 Q CB -0.250 28.523 28.738 0.058 0.000 0.898 92 Q HN 0.543 nan 8.270 nan 0.000 0.430 93 L N 0.588 121.851 121.223 0.066 0.000 2.012 93 L HA -0.198 4.146 4.340 0.006 0.000 0.210 93 L C 1.997 178.903 176.870 0.060 0.000 1.073 93 L CA 1.746 56.626 54.840 0.066 0.000 0.748 93 L CB -0.587 41.522 42.059 0.083 0.000 0.891 93 L HN 0.336 nan 8.230 nan 0.000 0.431 94 L N -0.678 120.578 121.223 0.056 0.000 2.042 94 L HA -0.210 4.133 4.340 0.006 0.000 0.210 94 L C 2.690 179.576 176.870 0.026 0.000 1.076 94 L CA 1.303 56.168 54.840 0.042 0.000 0.749 94 L CB -1.091 40.988 42.059 0.034 0.000 0.893 94 L HN 0.409 nan 8.230 nan 0.000 0.432 95 A N 0.208 123.034 122.820 0.010 0.000 1.902 95 A HA -0.206 4.117 4.320 0.006 0.000 0.217 95 A C 2.068 179.657 177.584 0.008 0.000 1.181 95 A CA 1.885 53.918 52.037 -0.007 0.000 0.623 95 A CB -0.550 18.433 19.000 -0.028 0.000 0.818 95 A HN 0.423 nan 8.150 nan 0.000 0.443 96 N N 0.233 118.946 118.700 0.021 0.000 2.084 96 N HA -0.092 4.651 4.740 0.006 0.000 0.190 96 N C 1.645 177.176 175.510 0.035 0.000 1.030 96 N CA 1.425 54.490 53.050 0.025 0.000 0.849 96 N CB -0.526 37.979 38.487 0.030 0.000 1.012 96 N HN 0.513 nan 8.380 nan 0.000 0.423 97 L N 0.494 121.748 121.223 0.052 0.000 2.093 97 L HA -0.068 4.276 4.340 0.006 0.000 0.208 97 L C 2.397 179.301 176.870 0.058 0.000 1.085 97 L CA 0.960 55.844 54.840 0.073 0.000 0.755 97 L CB -0.519 41.611 42.059 0.117 0.000 0.904 97 L HN 0.103 nan 8.230 nan 0.000 0.435 98 A N 0.293 123.137 122.820 0.041 0.000 1.883 98 A HA -0.275 4.048 4.320 0.006 0.000 0.217 98 A C 2.453 180.048 177.584 0.018 0.000 1.186 98 A CA 2.019 54.072 52.037 0.027 0.000 0.624 98 A CB -0.620 18.386 19.000 0.010 0.000 0.822 98 A HN 0.347 nan 8.150 nan 0.000 0.444 99 R N -0.893 119.614 120.500 0.013 0.000 2.081 99 R HA -0.138 4.205 4.340 0.006 0.000 0.235 99 R C 2.093 178.401 176.300 0.013 0.000 1.131 99 R CA 1.634 57.739 56.100 0.008 0.000 0.960 99 R CB -0.457 29.847 30.300 0.005 0.000 0.856 99 R HN 0.439 nan 8.270 nan 0.000 0.436 100 L N 1.726 122.961 121.223 0.020 0.000 2.013 100 L HA -0.173 4.171 4.340 0.006 0.000 0.212 100 L C 1.921 178.803 176.870 0.019 0.000 1.073 100 L CA 1.912 56.764 54.840 0.020 0.000 0.753 100 L CB -0.397 41.679 42.059 0.028 0.000 0.890 100 L HN 0.442 nan 8.230 nan 0.000 0.432 101 I N -3.163 117.423 120.570 0.027 0.000 3.810 101 I HA 0.101 4.275 4.170 0.006 0.000 0.322 101 I C 0.443 176.570 176.117 0.016 0.000 1.288 101 I CA 0.003 61.320 61.300 0.027 0.000 1.143 101 I CB -0.628 37.400 38.000 0.046 0.000 1.012 101 I HN 0.401 nan 8.210 nan 0.000 0.423 102 Q N 0.907 120.713 119.800 0.009 0.000 2.453 102 Q HA -0.194 4.149 4.340 0.006 0.000 0.294 102 Q C 0.524 176.521 176.000 -0.005 0.000 1.295 102 Q CA 0.322 56.125 55.803 -0.000 0.000 0.853 102 Q CB -1.640 27.096 28.738 -0.003 0.000 1.193 102 Q HN 0.803 nan 8.270 nan 0.000 0.461 103 A N 0.609 123.429 122.820 -0.000 0.000 2.565 103 A HA 0.027 4.350 4.320 0.006 0.000 0.237 103 A C 1.085 178.655 177.584 -0.024 0.000 1.053 103 A CA 0.637 52.670 52.037 -0.005 0.000 0.755 103 A CB 0.393 19.397 19.000 0.006 0.000 0.980 103 A HN 0.324 nan 8.150 nan 0.000 0.506 104 K N 0.743 121.118 120.400 -0.042 0.000 2.436 104 K HA 0.141 4.464 4.320 0.006 0.000 0.198 104 K C -0.194 176.354 176.600 -0.087 0.000 1.174 104 K CA 0.678 56.927 56.287 -0.063 0.000 0.951 104 K CB 0.613 33.067 32.500 -0.076 0.000 1.040 104 K HN 0.704 nan 8.250 nan 0.000 0.536 105 K N 0.770 121.110 120.400 -0.100 0.000 2.443 105 K HA 0.562 4.885 4.320 0.006 0.000 0.252 105 K C -1.378 175.266 176.600 0.074 0.000 0.933 105 K CA -0.432 55.775 56.287 -0.134 0.000 0.792 105 K CB 2.501 34.689 32.500 -0.519 0.000 1.185 105 K HN -0.010 nan 8.250 nan 0.000 0.425 106 A N 3.306 126.236 122.820 0.184 0.000 2.454 106 A HA 0.757 5.081 4.320 0.006 0.000 0.302 106 A C -1.443 176.276 177.584 0.226 0.000 1.079 106 A CA -0.742 51.419 52.037 0.207 0.000 0.731 106 A CB 1.075 20.109 19.000 0.057 0.000 1.299 106 A HN 0.647 nan 8.150 nan 0.000 0.413 107 L N 1.049 122.303 121.223 0.052 0.000 2.341 107 L HA 0.520 4.864 4.340 0.006 0.000 0.278 107 L C -1.208 175.602 176.870 -0.100 0.000 1.005 107 L CA -0.476 54.290 54.840 -0.124 0.000 0.818 107 L CB 2.084 43.923 42.059 -0.367 0.000 1.259 107 L HN 0.862 nan 8.230 nan 0.000 0.418 108 D N 3.959 124.299 120.400 -0.100 0.000 2.473 108 D HA 0.384 5.028 4.640 0.006 0.000 0.253 108 D C -1.175 175.069 176.300 -0.094 0.000 1.233 108 D CA -0.279 53.673 54.000 -0.079 0.000 0.908 108 D CB 0.981 41.742 40.800 -0.065 0.000 1.170 108 D HN 0.247 nan 8.370 nan 0.000 0.558 109 L N 3.747 124.898 121.223 -0.120 0.000 2.257 109 L HA 0.711 5.054 4.340 0.006 0.000 0.290 109 L C 0.859 177.674 176.870 -0.092 0.000 1.044 109 L CA -0.718 54.015 54.840 -0.180 0.000 0.810 109 L CB 1.467 43.316 42.059 -0.349 0.000 1.193 109 L HN 0.786 nan 8.230 nan 0.000 0.425 110 G N 1.861 110.633 108.800 -0.047 0.000 2.970 110 G HA2 -0.200 3.764 3.960 0.006 0.000 0.249 110 G HA3 -0.200 3.764 3.960 0.006 0.000 0.249 110 G C 0.440 175.408 174.900 0.113 0.000 1.113 110 G CA -0.032 45.090 45.100 0.036 0.000 1.119 110 G HN 0.652 nan 8.290 nan 0.000 0.552 111 T N 0.670 115.303 114.554 0.131 0.000 2.684 111 T HA 0.012 4.366 4.350 0.006 0.000 0.267 111 T C 1.561 176.454 174.700 0.322 0.000 1.036 111 T CA 1.930 64.146 62.100 0.194 0.000 1.148 111 T CB -0.220 68.771 68.868 0.205 0.000 0.863 111 T HN 1.606 nan 8.240 nan 0.000 0.436 112 F N 1.058 121.074 119.950 0.111 0.000 2.512 112 F HA -0.398 4.131 4.527 0.004 0.000 0.290 112 F C 1.754 177.635 175.800 0.134 0.000 1.459 112 F CA 2.136 60.199 58.000 0.105 0.000 1.366 112 F CB -1.585 37.474 39.000 0.099 0.000 3.242 112 F HN 0.260 nan 8.300 nan 0.000 0.190 113 T N -0.315 114.060 114.554 -0.298 0.000 3.148 113 T HA 0.444 4.797 4.350 0.006 0.000 0.253 113 T C 1.439 176.244 174.700 0.174 0.000 1.134 113 T CA 1.073 63.034 62.100 -0.231 0.000 1.051 113 T CB -0.480 68.155 68.868 -0.388 0.000 0.959 113 T HN 2.165 nan 8.240 nan 0.000 0.525 114 G N 0.285 109.307 108.800 0.369 0.000 2.131 114 G HA2 -0.331 3.632 3.960 0.006 0.000 0.223 114 G HA3 -0.331 3.632 3.960 0.006 0.000 0.223 114 G C 0.239 175.369 174.900 0.383 0.000 0.990 114 G CA 0.236 45.675 45.100 0.563 0.000 0.671 114 G HN 0.514 nan 8.290 nan 0.000 0.521 115 Y N 2.447 122.876 120.300 0.216 0.000 2.114 115 Y HA -0.130 4.423 4.550 0.005 0.000 0.284 115 Y C 2.944 178.896 175.900 0.087 0.000 1.143 115 Y CA 3.137 61.328 58.100 0.152 0.000 1.135 115 Y CB -0.336 38.215 38.460 0.152 0.000 0.980 115 Y HN 0.561 nan 8.280 nan 0.000 0.499 116 S N 0.245 116.031 115.700 0.143 0.000 2.383 116 S HA -0.168 4.305 4.470 0.006 0.000 0.227 116 S C 2.227 176.768 174.600 -0.099 0.000 1.026 116 S CA 0.834 59.036 58.200 0.003 0.000 0.981 116 S CB -1.118 62.137 63.200 0.092 0.000 0.818 116 S HN 0.524 nan 8.310 nan 0.000 0.472 117 A N 2.018 124.779 122.820 -0.099 0.000 1.883 117 A HA 0.027 4.350 4.320 0.006 0.000 0.217 117 A C 2.243 179.629 177.584 -0.331 0.000 1.186 117 A CA 1.685 53.583 52.037 -0.232 0.000 0.624 117 A CB -0.920 17.878 19.000 -0.336 0.000 0.822 117 A HN 0.498 nan 8.150 nan 0.000 0.444 118 L N -0.362 120.652 121.223 -0.348 0.000 2.056 118 L HA 0.014 4.357 4.340 0.006 0.000 0.207 118 L C 2.705 179.408 176.870 -0.277 0.000 1.078 118 L CA 2.065 56.702 54.840 -0.338 0.000 0.749 118 L CB -0.930 41.008 42.059 -0.201 0.000 0.901 118 L HN 0.356 nan 8.230 nan 0.000 0.433 119 A N -0.334 122.296 122.820 -0.318 0.000 1.892 119 A HA -0.226 4.097 4.320 0.006 0.000 0.218 119 A C 2.270 179.753 177.584 -0.167 0.000 1.188 119 A CA 2.293 54.168 52.037 -0.270 0.000 0.631 119 A CB -0.989 17.817 19.000 -0.324 0.000 0.822 119 A HN 0.505 nan 8.150 nan 0.000 0.447 120 L N -0.921 120.210 121.223 -0.152 0.000 1.994 120 L HA -0.188 4.156 4.340 0.006 0.000 0.208 120 L C 3.142 179.944 176.870 -0.114 0.000 1.071 120 L CA 1.126 55.902 54.840 -0.107 0.000 0.745 120 L CB -0.684 41.321 42.059 -0.090 0.000 0.892 120 L HN 0.430 nan 8.230 nan 0.000 0.431 121 A N 0.203 122.927 122.820 -0.159 0.000 1.917 121 A HA -0.222 4.101 4.320 0.006 0.000 0.219 121 A C 2.224 179.733 177.584 -0.124 0.000 1.182 121 A CA 1.768 53.712 52.037 -0.155 0.000 0.633 121 A CB -0.909 17.958 19.000 -0.221 0.000 0.819 121 A HN 0.411 nan 8.150 nan 0.000 0.448 122 L N -1.242 119.899 121.223 -0.137 0.000 2.362 122 L HA -0.089 4.255 4.340 0.006 0.000 0.219 122 L C 2.601 179.434 176.870 -0.063 0.000 1.134 122 L CA 0.655 55.429 54.840 -0.110 0.000 0.807 122 L CB -0.241 41.738 42.059 -0.132 0.000 0.927 122 L HN 0.448 nan 8.230 nan 0.000 0.447 123 A N -0.665 122.120 122.820 -0.059 0.000 2.238 123 A HA 0.282 4.605 4.320 0.006 0.000 0.210 123 A C 0.896 178.462 177.584 -0.030 0.000 1.179 123 A CA -0.035 51.981 52.037 -0.035 0.000 0.827 123 A CB 0.038 19.021 19.000 -0.029 0.000 0.856 123 A HN 0.214 nan 8.150 nan 0.000 0.488 124 L N 0.782 121.980 121.223 -0.041 0.000 2.344 124 L HA 0.400 4.743 4.340 0.006 0.000 0.272 124 L C -2.135 174.715 176.870 -0.032 0.000 1.035 124 L CA -2.386 52.432 54.840 -0.037 0.000 0.807 124 L CB 1.010 43.042 42.059 -0.046 0.000 1.237 124 L HN 0.022 nan 8.230 nan 0.000 0.442 125 P HA 0.063 nan 4.420 nan 0.000 0.275 125 P C 0.284 177.569 177.300 -0.026 0.000 1.270 125 P CA -0.328 62.757 63.100 -0.024 0.000 0.791 125 P CB 0.650 32.335 31.700 -0.024 0.000 1.089 126 A N 1.046 123.853 122.820 -0.021 0.000 1.948 126 A HA -0.208 4.116 4.320 0.006 0.000 0.220 126 A C 1.417 178.986 177.584 -0.024 0.000 1.177 126 A CA 2.266 54.292 52.037 -0.018 0.000 0.636 126 A CB -1.361 17.629 19.000 -0.016 0.000 0.815 126 A HN 0.703 nan 8.150 nan 0.000 0.449 127 D N -0.736 119.645 120.400 -0.032 0.000 2.342 127 D HA 0.211 4.854 4.640 0.006 0.000 0.221 127 D C 0.837 177.110 176.300 -0.044 0.000 1.101 127 D CA 0.444 54.420 54.000 -0.039 0.000 0.837 127 D CB -0.788 39.987 40.800 -0.043 0.000 0.938 127 D HN 0.284 nan 8.370 nan 0.000 0.508 128 G N 0.321 109.096 108.800 -0.042 0.000 2.636 128 G HA2 0.368 4.332 3.960 0.006 0.000 0.246 128 G HA3 0.368 4.332 3.960 0.006 0.000 0.246 128 G C -0.040 174.830 174.900 -0.049 0.000 1.216 128 G CA -0.509 44.561 45.100 -0.050 0.000 0.854 128 G HN -0.018 nan 8.290 nan 0.000 0.572 129 R N -0.420 120.048 120.500 -0.054 0.000 2.604 129 R HA 0.417 4.761 4.340 0.006 0.000 0.281 129 R C -1.409 174.878 176.300 -0.021 0.000 1.020 129 R CA -0.742 55.334 56.100 -0.040 0.000 0.899 129 R CB 1.998 32.276 30.300 -0.037 0.000 1.205 129 R HN 0.315 nan 8.270 nan 0.000 0.450 130 V N 3.099 122.988 119.914 -0.041 0.000 2.357 130 V HA 0.316 4.439 4.120 0.006 0.000 0.284 130 V C 0.099 176.179 176.094 -0.024 0.000 1.018 130 V CA -0.903 61.377 62.300 -0.034 0.000 0.841 130 V CB 1.956 33.706 31.823 -0.122 0.000 0.991 130 V HN 0.398 nan 8.190 nan 0.000 0.437 131 V N 4.373 124.318 119.914 0.051 0.000 2.389 131 V HA 0.308 4.432 4.120 0.006 0.000 0.264 131 V C 0.571 176.641 176.094 -0.040 0.000 1.049 131 V CA 0.164 62.480 62.300 0.025 0.000 0.932 131 V CB 1.242 33.115 31.823 0.083 0.000 1.011 131 V HN 0.924 nan 8.190 nan 0.000 0.475 132 T N 5.288 119.810 114.554 -0.054 0.000 2.823 132 T HA 0.487 4.841 4.350 0.006 0.000 0.279 132 T C -0.551 174.138 174.700 -0.019 0.000 0.998 132 T CA -0.269 61.798 62.100 -0.055 0.000 0.994 132 T CB 0.566 69.383 68.868 -0.085 0.000 0.960 132 T HN 0.723 nan 8.240 nan 0.000 0.448 133 C N 4.323 123.603 119.300 -0.032 0.000 2.408 133 C HA 0.905 5.368 4.460 0.006 0.000 0.321 133 C C -0.289 174.701 174.990 -0.001 0.000 1.245 133 C CA -0.648 58.350 59.018 -0.034 0.000 1.523 133 C CB 0.828 28.505 27.740 -0.105 0.000 2.178 133 C HN 0.989 nan 8.230 nan 0.000 0.488 134 E N 0.482 120.699 120.200 0.029 0.000 2.375 134 E HA 0.475 4.829 4.350 0.006 0.000 0.280 134 E C -0.032 176.601 176.600 0.057 0.000 0.972 134 E CA -0.579 55.857 56.400 0.062 0.000 0.782 134 E CB 1.347 31.110 29.700 0.105 0.000 1.229 134 E HN 0.420 nan 8.360 nan 0.000 0.439 135 V N -0.652 119.300 119.914 0.064 0.000 3.125 135 V HA 0.380 4.503 4.120 0.006 0.000 0.249 135 V C 0.540 176.669 176.094 0.060 0.000 1.113 135 V CA 0.700 63.034 62.300 0.057 0.000 1.106 135 V CB 0.175 32.032 31.823 0.057 0.000 0.768 135 V HN 0.549 nan 8.190 nan 0.000 0.468 136 D N 1.132 121.578 120.400 0.076 0.000 2.396 136 D HA 0.576 5.219 4.640 0.006 0.000 0.225 136 D C 1.163 177.501 176.300 0.062 0.000 1.121 136 D CA 0.480 54.525 54.000 0.074 0.000 0.853 136 D CB 1.674 42.538 40.800 0.106 0.000 1.043 136 D HN 0.245 nan 8.370 nan 0.000 0.500 137 A N 4.008 126.851 122.820 0.039 0.000 2.019 137 A HA -0.201 4.123 4.320 0.006 0.000 0.219 137 A C 1.917 179.499 177.584 -0.003 0.000 1.164 137 A CA 1.312 53.362 52.037 0.021 0.000 0.644 137 A CB -0.232 18.776 19.000 0.012 0.000 0.805 137 A HN 0.692 nan 8.150 nan 0.000 0.449 138 Q N -0.667 119.132 119.800 -0.001 0.000 1.990 138 Q HA -0.108 4.236 4.340 0.006 0.000 0.200 138 Q C -0.451 175.508 176.000 -0.068 0.000 0.980 138 Q CA 1.730 57.515 55.803 -0.029 0.000 0.832 138 Q CB -1.013 27.718 28.738 -0.012 0.000 0.897 138 Q HN 0.472 nan 8.270 nan 0.000 0.427 139 P HA -0.109 nan 4.420 nan 0.000 0.215 139 P C -1.677 175.512 177.300 -0.184 0.000 1.153 139 P CA 1.665 64.661 63.100 -0.174 0.000 0.853 139 P CB -0.954 30.635 31.700 -0.186 0.000 0.788 140 P HA -0.157 nan 4.420 nan 0.000 0.218 140 P C 1.480 178.570 177.300 -0.350 0.000 1.148 140 P CA 1.369 64.384 63.100 -0.143 0.000 0.822 140 P CB -0.423 31.283 31.700 0.011 0.000 0.784 141 E N -0.686 119.370 120.200 -0.239 0.000 2.160 141 E HA -0.152 4.202 4.350 0.006 0.000 0.195 141 E C 1.983 178.418 176.600 -0.274 0.000 0.991 141 E CA 0.897 57.149 56.400 -0.247 0.000 0.810 141 E CB -0.934 28.677 29.700 -0.149 0.000 0.742 141 E HN 0.257 nan 8.360 nan 0.000 0.466 142 L N 0.097 121.171 121.223 -0.249 0.000 2.017 142 L HA -0.115 4.228 4.340 0.006 0.000 0.208 142 L C 2.355 179.056 176.870 -0.282 0.000 1.073 142 L CA 2.004 56.706 54.840 -0.230 0.000 0.745 142 L CB -0.694 41.235 42.059 -0.216 0.000 0.894 142 L HN 0.195 nan 8.230 nan 0.000 0.432 143 G N -1.730 106.842 108.800 -0.380 0.000 2.464 143 G HA2 -0.214 3.749 3.960 0.006 0.000 0.217 143 G HA3 -0.214 3.749 3.960 0.006 0.000 0.217 143 G C 1.675 176.027 174.900 -0.914 0.000 1.138 143 G CA 0.492 45.324 45.100 -0.446 0.000 0.793 143 G HN 0.272 nan 8.290 nan 0.000 0.539 144 R N 1.092 120.881 120.500 -1.185 0.000 2.119 144 R HA -0.128 4.216 4.340 0.006 0.000 0.246 144 R C -0.257 175.760 176.300 -0.472 0.000 1.146 144 R CA 1.872 57.274 56.100 -1.163 0.000 0.962 144 R CB -0.914 28.920 30.300 -0.776 0.000 0.863 144 R HN 0.296 nan 8.270 nan 0.000 0.442 145 P HA -0.137 nan 4.420 nan 0.000 0.218 145 P C 0.919 178.183 177.300 -0.060 0.000 1.148 145 P CA 1.291 64.308 63.100 -0.138 0.000 0.822 145 P CB 0.009 31.640 31.700 -0.116 0.000 0.784 146 L N -2.838 118.347 121.223 -0.063 0.000 2.109 146 L HA -0.080 4.264 4.340 0.006 0.000 0.207 146 L C 2.295 179.279 176.870 0.190 0.000 1.086 146 L CA 1.070 55.951 54.840 0.068 0.000 0.760 146 L CB -1.149 40.968 42.059 0.097 0.000 0.910 146 L HN 0.009 nan 8.230 nan 0.000 0.437 147 W N 0.511 121.787 121.300 -0.040 0.000 2.335 147 W HA -0.169 4.493 4.660 0.003 0.000 0.311 147 W C 2.821 179.301 176.519 -0.064 0.000 1.213 147 W CA 1.027 58.335 57.345 -0.062 0.000 1.274 147 W CB -1.095 28.331 29.460 -0.058 0.000 1.148 147 W HN 0.177 nan 8.180 nan 0.000 0.498 148 R N 0.856 121.452 120.500 0.160 0.000 2.073 148 R HA -0.211 4.133 4.340 0.006 0.000 0.234 148 R C 2.252 178.586 176.300 0.057 0.000 1.134 148 R CA 1.984 58.125 56.100 0.068 0.000 0.952 148 R CB -0.746 29.564 30.300 0.017 0.000 0.850 148 R HN 0.245 nan 8.270 nan 0.000 0.433 149 Q N -0.147 119.691 119.800 0.063 0.000 2.152 149 Q HA -0.153 4.190 4.340 0.006 0.000 0.206 149 Q C 1.502 177.557 176.000 0.092 0.000 0.985 149 Q CA 1.884 57.734 55.803 0.077 0.000 0.863 149 Q CB -0.127 28.665 28.738 0.089 0.000 0.904 149 Q HN 0.493 nan 8.270 nan 0.000 0.422 150 A N 0.100 122.942 122.820 0.035 0.000 2.238 150 A HA -0.018 4.306 4.320 0.006 0.000 0.208 150 A C 0.082 177.621 177.584 -0.075 0.000 1.177 150 A CA 0.655 52.615 52.037 -0.127 0.000 0.804 150 A CB -0.127 18.698 19.000 -0.292 0.000 0.823 150 A HN 0.591 nan 8.150 nan 0.000 0.482 151 E N -2.771 117.432 120.200 0.005 0.000 2.637 151 E HA -0.278 4.076 4.350 0.006 0.000 0.265 151 E C 0.661 177.264 176.600 0.005 0.000 1.073 151 E CA 0.381 56.792 56.400 0.019 0.000 0.778 151 E CB -1.887 27.832 29.700 0.032 0.000 1.362 151 E HN 0.805 nan 8.360 nan 0.000 0.413 152 A N -0.412 122.402 122.820 -0.010 0.000 2.431 152 A HA 0.120 4.443 4.320 0.006 0.000 0.239 152 A C 1.620 179.188 177.584 -0.028 0.000 1.230 152 A CA 0.001 52.012 52.037 -0.044 0.000 0.928 152 A CB 0.254 19.180 19.000 -0.122 0.000 1.006 152 A HN 0.224 nan 8.150 nan 0.000 0.520 153 E N -0.293 119.919 120.200 0.021 0.000 2.118 153 E HA -0.213 4.140 4.350 0.006 0.000 0.195 153 E C 1.283 177.858 176.600 -0.043 0.000 0.992 153 E CA 1.147 57.560 56.400 0.022 0.000 0.804 153 E CB -0.183 29.498 29.700 -0.031 0.000 0.741 153 E HN 0.666 nan 8.360 nan 0.000 0.458 154 H N 0.174 119.256 119.070 0.020 0.000 2.491 154 H HA 0.018 4.578 4.556 0.006 0.000 0.290 154 H C 1.687 177.001 175.328 -0.024 0.000 1.050 154 H CA 0.887 56.937 56.048 0.003 0.000 1.309 154 H CB 0.279 30.042 29.762 0.001 0.000 1.392 154 H HN 0.083 nan 8.280 nan 0.000 0.554 155 K N 0.216 120.648 120.400 0.052 0.000 2.262 155 K HA 0.130 4.453 4.320 0.006 0.000 0.200 155 K C 0.427 176.977 176.600 -0.082 0.000 1.049 155 K CA 0.271 56.544 56.287 -0.023 0.000 0.979 155 K CB 0.670 33.133 32.500 -0.060 0.000 0.773 155 K HN 0.095 nan 8.250 nan 0.000 0.474 156 I N 2.068 122.557 120.570 -0.134 0.000 2.304 156 I HA 0.037 4.210 4.170 0.006 0.000 0.291 156 I C -0.490 175.560 176.117 -0.112 0.000 1.018 156 I CA -0.560 60.590 61.300 -0.250 0.000 1.260 156 I CB 0.954 38.571 38.000 -0.639 0.000 1.390 156 I HN -0.087 nan 8.210 nan 0.000 0.475 157 D N 7.706 128.061 120.400 -0.076 0.000 2.485 157 D HA 0.203 4.847 4.640 0.006 0.000 0.229 157 D C -0.881 175.426 176.300 0.011 0.000 1.101 157 D CA -0.596 53.404 54.000 -0.000 0.000 0.906 157 D CB 0.955 41.766 40.800 0.018 0.000 1.019 157 D HN 0.211 nan 8.370 nan 0.000 0.516 158 L N 4.345 125.606 121.223 0.063 0.000 2.319 158 L HA 0.393 4.737 4.340 0.006 0.000 0.280 158 L C -0.496 176.418 176.870 0.073 0.000 1.099 158 L CA 0.033 54.934 54.840 0.101 0.000 0.828 158 L CB 0.398 42.594 42.059 0.229 0.000 1.150 158 L HN 0.160 nan 8.230 nan 0.000 0.442 159 R N 6.011 126.542 120.500 0.051 0.000 2.310 159 R HA 0.341 4.684 4.340 0.006 0.000 0.316 159 R C -1.110 175.213 176.300 0.038 0.000 1.004 159 R CA -0.839 55.283 56.100 0.036 0.000 0.900 159 R CB 0.901 31.210 30.300 0.015 0.000 1.152 159 R HN 0.475 nan 8.270 nan 0.000 0.513 160 L N 5.272 126.522 121.223 0.045 0.000 2.375 160 L HA 0.240 4.584 4.340 0.006 0.000 0.276 160 L C 0.180 177.071 176.870 0.034 0.000 1.162 160 L CA 0.474 55.341 54.840 0.044 0.000 0.991 160 L CB -0.607 41.479 42.059 0.045 0.000 1.315 160 L HN 0.594 nan 8.230 nan 0.000 0.431 161 K N 2.648 123.066 120.400 0.030 0.000 2.772 161 K HA 0.469 4.792 4.320 0.006 0.000 0.292 161 K C -3.154 173.461 176.600 0.026 0.000 1.049 161 K CA -1.596 54.708 56.287 0.028 0.000 0.846 161 K CB 0.503 33.018 32.500 0.024 0.000 1.514 161 K HN -0.140 nan 8.250 nan 0.000 0.373 162 P HA -0.020 nan 4.420 nan 0.000 0.264 162 P C 0.250 177.567 177.300 0.029 0.000 1.193 162 P CA 0.518 63.647 63.100 0.049 0.000 0.763 162 P CB 0.888 32.627 31.700 0.064 0.000 0.810 163 A N 3.810 126.626 122.820 -0.006 0.000 1.948 163 A HA -0.216 4.107 4.320 0.006 0.000 0.220 163 A C 1.888 179.459 177.584 -0.021 0.000 1.177 163 A CA 1.573 53.540 52.037 -0.117 0.000 0.636 163 A CB -1.412 17.327 19.000 -0.434 0.000 0.815 163 A HN 0.564 nan 8.150 nan 0.000 0.449 164 L N 0.041 121.359 121.223 0.160 0.000 2.042 164 L HA -0.181 4.162 4.340 0.006 0.000 0.210 164 L C 2.199 179.112 176.870 0.071 0.000 1.076 164 L CA 2.441 57.391 54.840 0.183 0.000 0.749 164 L CB -0.640 41.534 42.059 0.191 0.000 0.893 164 L HN 0.542 nan 8.230 nan 0.000 0.432 165 E N -1.464 118.766 120.200 0.050 0.000 2.051 165 E HA -0.198 4.155 4.350 0.006 0.000 0.192 165 E C 1.966 178.573 176.600 0.011 0.000 0.991 165 E CA 1.799 58.215 56.400 0.027 0.000 0.799 165 E CB -0.227 29.488 29.700 0.026 0.000 0.748 165 E HN 0.500 nan 8.360 nan 0.000 0.449 166 T N 1.437 115.989 114.554 -0.004 0.000 2.746 166 T HA -0.117 4.236 4.350 0.006 0.000 0.267 166 T C 1.940 176.619 174.700 -0.036 0.000 1.039 166 T CA 0.821 62.908 62.100 -0.021 0.000 1.142 166 T CB -0.204 68.641 68.868 -0.038 0.000 0.866 166 T HN 0.067 nan 8.240 nan 0.000 0.444 167 L N 0.894 122.087 121.223 -0.050 0.000 2.042 167 L HA -0.144 4.200 4.340 0.006 0.000 0.210 167 L C 2.500 179.353 176.870 -0.028 0.000 1.076 167 L CA 1.234 56.034 54.840 -0.065 0.000 0.749 167 L CB -0.587 41.444 42.059 -0.047 0.000 0.893 167 L HN 0.158 nan 8.230 nan 0.000 0.432 168 D N -0.151 120.247 120.400 -0.003 0.000 2.144 168 D HA -0.165 4.479 4.640 0.006 0.000 0.199 168 D C 2.149 178.454 176.300 0.008 0.000 0.984 168 D CA 1.017 55.021 54.000 0.006 0.000 0.834 168 D CB -0.042 40.766 40.800 0.013 0.000 0.955 168 D HN 0.388 nan 8.370 nan 0.000 0.465 169 E N 0.219 120.424 120.200 0.008 0.000 2.051 169 E HA -0.125 4.228 4.350 0.006 0.000 0.192 169 E C 2.379 178.994 176.600 0.025 0.000 0.991 169 E CA 0.519 56.929 56.400 0.016 0.000 0.799 169 E CB -0.098 29.612 29.700 0.016 0.000 0.748 169 E HN 0.268 nan 8.360 nan 0.000 0.449 170 L N 0.606 121.844 121.223 0.024 0.000 2.046 170 L HA -0.210 4.133 4.340 0.006 0.000 0.208 170 L C 2.491 179.398 176.870 0.061 0.000 1.077 170 L CA 0.897 55.773 54.840 0.060 0.000 0.747 170 L CB -0.373 41.719 42.059 0.055 0.000 0.896 170 L HN 0.153 nan 8.230 nan 0.000 0.432 171 L N -0.465 120.776 121.223 0.030 0.000 2.056 171 L HA -0.168 4.175 4.340 0.006 0.000 0.207 171 L C 2.881 179.767 176.870 0.027 0.000 1.078 171 L CA 1.111 55.968 54.840 0.029 0.000 0.749 171 L CB -0.706 41.359 42.059 0.010 0.000 0.901 171 L HN 0.228 nan 8.230 nan 0.000 0.433 172 A N 0.053 122.887 122.820 0.022 0.000 1.940 172 A HA -0.160 4.163 4.320 0.006 0.000 0.219 172 A C 2.348 179.946 177.584 0.023 0.000 1.176 172 A CA 1.660 53.709 52.037 0.020 0.000 0.631 172 A CB -0.651 18.359 19.000 0.017 0.000 0.814 172 A HN 0.401 nan 8.150 nan 0.000 0.446 173 A N -1.733 121.105 122.820 0.030 0.000 2.235 173 A HA 0.392 4.715 4.320 0.006 0.000 0.208 173 A C 1.741 179.343 177.584 0.031 0.000 1.172 173 A CA 1.222 53.278 52.037 0.031 0.000 0.786 173 A CB -1.043 17.981 19.000 0.039 0.000 0.804 173 A HN 1.942 nan 8.150 nan 0.000 0.479 174 G N -0.697 108.124 108.800 0.034 0.000 2.137 174 G HA2 -0.232 3.731 3.960 0.006 0.000 0.237 174 G HA3 -0.232 3.731 3.960 0.006 0.000 0.237 174 G C 0.269 175.193 174.900 0.040 0.000 1.002 174 G CA 0.421 45.539 45.100 0.030 0.000 0.702 174 G HN 0.615 nan 8.290 nan 0.000 0.515 175 E N 0.053 120.296 120.200 0.073 0.000 2.489 175 E HA 0.411 4.765 4.350 0.006 0.000 0.193 175 E C 1.659 178.347 176.600 0.146 0.000 1.057 175 E CA 0.224 56.693 56.400 0.115 0.000 0.866 175 E CB 0.296 30.128 29.700 0.221 0.000 0.916 175 E HN 0.821 nan 8.360 nan 0.000 0.500 176 A N 0.666 123.541 122.820 0.092 0.000 2.565 176 A HA 0.277 4.600 4.320 0.006 0.000 0.237 176 A C 1.403 179.029 177.584 0.070 0.000 1.053 176 A CA 0.862 52.945 52.037 0.077 0.000 0.755 176 A CB -0.299 18.725 19.000 0.039 0.000 0.980 176 A HN 0.374 nan 8.150 nan 0.000 0.506 177 G N 1.274 110.120 108.800 0.077 0.000 2.155 177 G HA2 -0.256 3.708 3.960 0.006 0.000 0.257 177 G HA3 -0.256 3.708 3.960 0.006 0.000 0.257 177 G C 0.773 175.700 174.900 0.046 0.000 0.983 177 G CA 1.513 46.645 45.100 0.054 0.000 0.676 177 G HN 2.189 nan 8.290 nan 0.000 0.528 178 T N -3.104 111.488 114.554 0.064 0.000 2.985 178 T HA 0.553 4.907 4.350 0.006 0.000 0.254 178 T C 0.771 175.372 174.700 -0.165 0.000 1.021 178 T CA -0.146 61.919 62.100 -0.058 0.000 0.957 178 T CB 0.226 69.009 68.868 -0.142 0.000 1.047 178 T HN 0.217 nan 8.240 nan 0.000 0.511 179 F N 2.410 122.344 119.950 -0.026 0.000 2.375 179 F HA 0.437 4.969 4.527 0.007 0.000 0.333 179 F C 1.220 177.004 175.800 -0.026 0.000 1.104 179 F CA -0.696 57.286 58.000 -0.030 0.000 1.149 179 F CB 1.125 40.101 39.000 -0.039 0.000 1.190 179 F HN -0.019 nan 8.300 nan 0.000 0.533 180 D N 0.653 121.132 120.400 0.132 0.000 2.379 180 D HA 0.122 4.765 4.640 0.006 0.000 0.218 180 D C -0.261 176.087 176.300 0.080 0.000 1.006 180 D CA 0.997 55.042 54.000 0.075 0.000 0.893 180 D CB 0.869 41.687 40.800 0.030 0.000 1.019 180 D HN 0.074 nan 8.370 nan 0.000 0.503 181 V N 0.518 120.492 119.914 0.099 0.000 2.808 181 V HA 0.674 4.797 4.120 0.006 0.000 0.308 181 V C -1.069 175.046 176.094 0.035 0.000 1.099 181 V CA -1.063 61.268 62.300 0.051 0.000 0.920 181 V CB 2.175 34.020 31.823 0.036 0.000 1.014 181 V HN 0.121 nan 8.190 nan 0.000 0.425 182 A N 3.592 126.399 122.820 -0.022 0.000 2.359 182 A HA 0.887 5.210 4.320 0.006 0.000 0.303 182 A C -1.253 176.296 177.584 -0.059 0.000 1.066 182 A CA -0.557 51.437 52.037 -0.071 0.000 0.730 182 A CB 1.878 20.805 19.000 -0.122 0.000 1.211 182 A HN 0.744 nan 8.150 nan 0.000 0.439 183 V N 3.058 122.937 119.914 -0.059 0.000 2.378 183 V HA 0.366 4.490 4.120 0.006 0.000 0.288 183 V C -0.391 175.680 176.094 -0.039 0.000 1.016 183 V CA -0.488 61.793 62.300 -0.033 0.000 0.840 183 V CB 1.561 33.375 31.823 -0.016 0.000 0.994 183 V HN 0.631 nan 8.190 nan 0.000 0.431 184 V N 4.106 124.016 119.914 -0.007 0.000 2.277 184 V HA 0.401 4.524 4.120 0.006 0.000 0.269 184 V C -0.020 176.098 176.094 0.039 0.000 1.036 184 V CA -0.011 62.295 62.300 0.010 0.000 0.821 184 V CB 1.114 32.987 31.823 0.082 0.000 1.052 184 V HN 0.953 nan 8.190 nan 0.000 0.462 185 D N 3.155 123.567 120.400 0.020 0.000 2.940 185 D HA 0.534 5.178 4.640 0.006 0.000 0.366 185 D C 0.405 176.733 176.300 0.047 0.000 1.446 185 D CA 0.354 54.384 54.000 0.050 0.000 0.780 185 D CB 0.920 41.754 40.800 0.056 0.000 1.206 185 D HN 0.519 nan 8.370 nan 0.000 0.454 186 A N -0.103 122.749 122.820 0.053 0.000 3.888 186 A HA 0.475 4.798 4.320 0.006 0.000 0.158 186 A C 0.084 177.750 177.584 0.136 0.000 1.485 186 A CA -0.350 51.731 52.037 0.073 0.000 1.261 186 A CB -0.065 18.935 19.000 0.000 0.000 1.670 186 A HN 0.313 nan 8.150 nan 0.000 0.661 187 D N -0.315 120.200 120.400 0.192 0.000 2.362 187 D HA 0.134 4.777 4.640 0.006 0.000 0.242 187 D C -0.132 176.199 176.300 0.051 0.000 1.132 187 D CA -0.376 53.696 54.000 0.121 0.000 0.907 187 D CB 0.959 41.825 40.800 0.109 0.000 1.195 187 D HN 0.242 nan 8.370 nan 0.000 0.429 188 K N 1.417 121.759 120.400 -0.096 0.000 2.296 188 K HA -0.059 4.264 4.320 0.006 0.000 0.200 188 K C 1.676 178.133 176.600 -0.238 0.000 1.048 188 K CA 0.630 56.764 56.287 -0.255 0.000 0.966 188 K CB -0.116 32.034 32.500 -0.583 0.000 0.754 188 K HN 0.438 nan 8.250 nan 0.000 0.466 189 E N 1.058 121.153 120.200 -0.175 0.000 2.097 189 E HA -0.129 4.224 4.350 0.006 0.000 0.196 189 E C 0.995 177.451 176.600 -0.240 0.000 1.000 189 E CA 1.108 57.405 56.400 -0.171 0.000 0.804 189 E CB -0.081 29.556 29.700 -0.105 0.000 0.740 189 E HN 0.246 nan 8.360 nan 0.000 0.454 190 N N -0.289 118.196 118.700 -0.359 0.000 2.251 190 N HA 0.023 4.767 4.740 0.006 0.000 0.217 190 N C 1.024 175.973 175.510 -0.934 0.000 1.124 190 N CA 0.455 53.114 53.050 -0.651 0.000 0.843 190 N CB 0.321 38.304 38.487 -0.839 0.000 1.024 190 N HN 0.344 nan 8.380 nan 0.000 0.501 191 C N -1.241 117.759 119.300 -0.500 0.000 2.432 191 C HA 0.093 4.557 4.460 0.006 0.000 0.280 191 C C 2.682 177.583 174.990 -0.147 0.000 1.353 191 C CA 0.189 59.057 59.018 -0.251 0.000 1.766 191 C CB -0.969 26.703 27.740 -0.113 0.000 1.924 191 C HN 0.185 nan 8.230 nan 0.000 0.509 192 S N 1.571 117.162 115.700 -0.182 0.000 2.355 192 S HA 0.059 4.532 4.470 0.006 0.000 0.222 192 S C 2.430 177.016 174.600 -0.023 0.000 1.031 192 S CA 1.448 59.601 58.200 -0.079 0.000 0.993 192 S CB -0.615 62.524 63.200 -0.101 0.000 0.859 192 S HN 0.891 nan 8.310 nan 0.000 0.453 193 A N 0.878 123.618 122.820 -0.133 0.000 1.908 193 A HA -0.131 4.193 4.320 0.006 0.000 0.218 193 A C 1.899 179.505 177.584 0.036 0.000 1.181 193 A CA 1.578 53.564 52.037 -0.086 0.000 0.627 193 A CB -0.932 17.971 19.000 -0.163 0.000 0.818 193 A HN 0.525 nan 8.150 nan 0.000 0.445 194 Y N -1.755 118.549 120.300 0.007 0.000 2.145 194 Y HA -0.207 4.345 4.550 0.002 0.000 0.286 194 Y C 2.311 178.214 175.900 0.005 0.000 1.145 194 Y CA 0.654 58.749 58.100 -0.009 0.000 1.148 194 Y CB -1.574 36.879 38.460 -0.010 0.000 0.981 194 Y HN 0.511 nan 8.280 nan 0.000 0.507 195 Y N 1.370 121.722 120.300 0.085 0.000 2.081 195 Y HA -0.266 4.286 4.550 0.004 0.000 0.280 195 Y C 2.288 178.187 175.900 -0.002 0.000 1.163 195 Y CA 2.132 60.241 58.100 0.015 0.000 1.135 195 Y CB -0.222 38.227 38.460 -0.018 0.000 0.970 195 Y HN 0.043 nan 8.280 nan 0.000 0.498 196 E N 0.160 120.388 120.200 0.046 0.000 2.051 196 E HA -0.191 4.162 4.350 0.006 0.000 0.192 196 E C 2.261 178.804 176.600 -0.095 0.000 0.991 196 E CA 1.248 57.616 56.400 -0.052 0.000 0.799 196 E CB -0.278 29.443 29.700 0.035 0.000 0.748 196 E HN 0.487 nan 8.360 nan 0.000 0.449 197 R N 0.396 120.873 120.500 -0.038 0.000 2.081 197 R HA -0.054 4.289 4.340 0.006 0.000 0.235 197 R C 2.579 178.814 176.300 -0.108 0.000 1.131 197 R CA 0.898 56.969 56.100 -0.049 0.000 0.960 197 R CB -1.266 29.030 30.300 -0.006 0.000 0.856 197 R HN 0.250 nan 8.270 nan 0.000 0.436 198 C N 0.997 120.217 119.300 -0.133 0.000 2.413 198 C HA -0.086 4.378 4.460 0.006 0.000 0.276 198 C C 2.782 177.651 174.990 -0.202 0.000 1.248 198 C CA 0.297 59.203 59.018 -0.187 0.000 1.742 198 C CB -1.101 26.537 27.740 -0.171 0.000 2.017 198 C HN 0.361 nan 8.230 nan 0.000 0.481 199 L N 0.817 121.867 121.223 -0.289 0.000 2.042 199 L HA -0.195 4.149 4.340 0.006 0.000 0.210 199 L C 2.581 179.364 176.870 -0.146 0.000 1.076 199 L CA 1.856 56.526 54.840 -0.282 0.000 0.749 199 L CB -0.883 40.916 42.059 -0.434 0.000 0.893 199 L HN 0.421 nan 8.230 nan 0.000 0.432 200 Q N -1.060 118.672 119.800 -0.114 0.000 2.119 200 Q HA -0.171 4.173 4.340 0.006 0.000 0.201 200 Q C 2.230 178.220 176.000 -0.018 0.000 0.972 200 Q CA 1.489 57.260 55.803 -0.054 0.000 0.847 200 Q CB -0.087 28.627 28.738 -0.041 0.000 0.903 200 Q HN 0.560 nan 8.270 nan 0.000 0.433 201 L N 0.433 121.636 121.223 -0.034 0.000 2.291 201 L HA -0.013 4.330 4.340 0.006 0.000 0.214 201 L C 0.645 177.600 176.870 0.141 0.000 1.120 201 L CA 0.073 54.938 54.840 0.042 0.000 0.799 201 L CB 0.026 42.004 42.059 -0.135 0.000 0.925 201 L HN 0.171 nan 8.230 nan 0.000 0.446 202 L N 0.459 121.710 121.223 0.047 0.000 2.417 202 L HA 0.162 4.506 4.340 0.006 0.000 0.268 202 L C 0.769 177.673 176.870 0.057 0.000 1.158 202 L CA -0.312 54.571 54.840 0.071 0.000 0.819 202 L CB 0.682 42.741 42.059 -0.000 0.000 1.112 202 L HN 0.214 nan 8.230 nan 0.000 0.458 203 R N 2.369 122.906 120.500 0.062 0.000 2.637 203 R HA 0.393 4.737 4.340 0.006 0.000 0.269 203 R C -2.554 173.770 176.300 0.041 0.000 1.089 203 R CA -1.726 54.399 56.100 0.042 0.000 1.177 203 R CB -0.550 29.769 30.300 0.032 0.000 1.091 203 R HN 0.227 nan 8.270 nan 0.000 0.540 204 P HA -0.018 nan 4.420 nan 0.000 0.264 204 P C 0.460 177.803 177.300 0.071 0.000 1.183 204 P CA 1.486 64.622 63.100 0.060 0.000 0.763 204 P CB 0.605 32.338 31.700 0.056 0.000 0.807 205 G N 1.698 110.558 108.800 0.101 0.000 2.179 205 G HA2 -0.177 3.786 3.960 0.006 0.000 0.260 205 G HA3 -0.177 3.786 3.960 0.006 0.000 0.260 205 G C 0.643 175.605 174.900 0.104 0.000 0.977 205 G CA -0.123 45.047 45.100 0.117 0.000 0.641 205 G HN 0.896 nan 8.290 nan 0.000 0.533 206 G N -0.570 108.274 108.800 0.073 0.000 2.606 206 G HA2 0.547 4.510 3.960 0.006 0.000 0.252 206 G HA3 0.547 4.510 3.960 0.006 0.000 0.252 206 G C -0.018 174.913 174.900 0.050 0.000 1.206 206 G CA -0.385 44.751 45.100 0.061 0.000 0.861 206 G HN 0.701 nan 8.290 nan 0.000 0.561 207 I N 0.399 120.988 120.570 0.031 0.000 2.406 207 I HA 0.309 4.483 4.170 0.006 0.000 0.290 207 I C -0.499 175.556 176.117 -0.103 0.000 0.999 207 I CA -0.443 60.832 61.300 -0.042 0.000 1.124 207 I CB 1.965 39.983 38.000 0.031 0.000 1.289 207 I HN 0.156 nan 8.210 nan 0.000 0.441 208 L N 6.509 127.622 121.223 -0.183 0.000 2.294 208 L HA 0.711 5.054 4.340 0.006 0.000 0.283 208 L C -0.189 176.607 176.870 -0.124 0.000 1.015 208 L CA -0.345 54.417 54.840 -0.131 0.000 0.831 208 L CB 1.139 43.114 42.059 -0.140 0.000 1.217 208 L HN 0.734 nan 8.230 nan 0.000 0.420 209 A N 5.213 127.987 122.820 -0.076 0.000 2.292 209 A HA 0.710 5.033 4.320 0.006 0.000 0.319 209 A C -0.888 176.695 177.584 -0.003 0.000 1.206 209 A CA -0.452 51.552 52.037 -0.055 0.000 0.835 209 A CB 1.297 20.276 19.000 -0.035 0.000 1.164 209 A HN 0.447 nan 8.150 nan 0.000 0.505 210 V N 4.083 124.003 119.914 0.009 0.000 2.409 210 V HA 0.362 4.485 4.120 0.006 0.000 0.291 210 V C -0.144 175.971 176.094 0.034 0.000 1.020 210 V CA -0.350 61.970 62.300 0.034 0.000 0.848 210 V CB 1.027 32.869 31.823 0.032 0.000 0.990 210 V HN 0.818 nan 8.190 nan 0.000 0.430 211 L N 4.654 125.909 121.223 0.053 0.000 2.421 211 L HA 0.580 4.923 4.340 0.006 0.000 0.263 211 L C 0.929 177.858 176.870 0.098 0.000 1.122 211 L CA -0.297 54.585 54.840 0.071 0.000 0.804 211 L CB 0.582 42.687 42.059 0.078 0.000 1.150 211 L HN 0.629 nan 8.230 nan 0.000 0.457 212 R N -0.147 120.422 120.500 0.115 0.000 3.267 212 R HA -0.151 4.192 4.340 0.006 0.000 0.254 212 R C 0.601 177.030 176.300 0.215 0.000 0.993 212 R CA 0.553 56.768 56.100 0.192 0.000 0.670 212 R CB -2.000 28.483 30.300 0.305 0.000 1.125 212 R HN 0.588 nan 8.270 nan 0.000 0.434 213 V N -3.518 116.468 119.914 0.119 0.000 3.541 213 V HA 0.077 4.200 4.120 0.006 0.000 0.267 213 V C 1.515 177.666 176.094 0.096 0.000 1.213 213 V CA 0.936 63.280 62.300 0.073 0.000 1.149 213 V CB -0.061 31.772 31.823 0.017 0.000 0.822 213 V HN 0.417 nan 8.190 nan 0.000 0.462 214 L N -1.664 119.636 121.223 0.129 0.000 2.513 214 L HA 0.272 4.615 4.340 0.006 0.000 0.222 214 L C 1.342 178.339 176.870 0.212 0.000 1.096 214 L CA 0.222 55.133 54.840 0.118 0.000 0.857 214 L CB -0.172 41.924 42.059 0.061 0.000 1.026 214 L HN 0.510 nan 8.230 nan 0.000 0.469 215 W N 2.819 124.102 121.300 -0.029 0.000 6.486 215 W HA -0.312 4.351 4.660 0.005 0.000 0.411 215 W C 0.137 176.638 176.519 -0.031 0.000 1.595 215 W CA 0.184 57.511 57.345 -0.030 0.000 1.075 215 W CB -0.921 28.521 29.460 -0.030 0.000 2.798 215 W HN 0.427 nan 8.180 nan 0.000 1.534 216 R N -0.964 119.469 120.500 -0.111 0.000 3.627 216 R HA -0.234 4.109 4.340 0.006 0.000 0.281 216 R C 1.196 177.459 176.300 -0.060 0.000 1.140 216 R CA 1.497 57.512 56.100 -0.142 0.000 0.761 216 R CB -1.926 28.218 30.300 -0.260 0.000 1.181 216 R HN 1.029 nan 8.270 nan 0.000 0.472 217 G N -0.465 108.337 108.800 0.004 0.000 2.205 217 G HA2 -0.384 3.579 3.960 0.006 0.000 0.261 217 G HA3 -0.384 3.579 3.960 0.006 0.000 0.261 217 G C 0.778 175.705 174.900 0.046 0.000 0.980 217 G CA 0.675 45.786 45.100 0.019 0.000 0.632 217 G HN 0.441 nan 8.290 nan 0.000 0.533 218 K N 0.440 120.891 120.400 0.085 0.000 2.362 218 K HA 0.104 4.427 4.320 0.006 0.000 0.200 218 K C 2.637 179.307 176.600 0.116 0.000 1.046 218 K CA 1.331 57.690 56.287 0.119 0.000 0.952 218 K CB -0.101 32.525 32.500 0.210 0.000 0.753 218 K HN 0.798 nan 8.250 nan 0.000 0.466 219 V N -1.087 118.897 119.914 0.116 0.000 2.594 219 V HA -0.208 3.915 4.120 0.006 0.000 0.253 219 V C 1.870 177.984 176.094 0.033 0.000 1.069 219 V CA 1.356 63.694 62.300 0.063 0.000 1.082 219 V CB -0.803 31.052 31.823 0.053 0.000 0.680 219 V HN 0.188 nan 8.190 nan 0.000 0.469 220 L N -0.604 120.640 121.223 0.034 0.000 2.046 220 L HA -0.036 4.308 4.340 0.006 0.000 0.208 220 L C 1.533 178.412 176.870 0.014 0.000 1.077 220 L CA 1.639 56.490 54.840 0.019 0.000 0.747 220 L CB -0.248 41.820 42.059 0.016 0.000 0.896 220 L HN 0.456 nan 8.230 nan 0.000 0.432 221 Q N -1.010 118.802 119.800 0.020 0.000 3.345 221 Q HA 0.237 4.580 4.340 0.006 0.000 0.204 221 Q C -2.465 173.549 176.000 0.024 0.000 0.847 221 Q CA -1.424 54.388 55.803 0.015 0.000 0.780 221 Q CB 1.843 30.588 28.738 0.010 0.000 1.426 221 Q HN -0.066 nan 8.270 nan 0.000 0.460 222 P HA 0.069 nan 4.420 nan 0.000 0.263 222 P C -2.378 174.939 177.300 0.029 0.000 1.195 222 P CA -0.720 62.403 63.100 0.037 0.000 0.762 222 P CB 0.034 31.744 31.700 0.017 0.000 0.799 223 P HA 0.048 nan 4.420 nan 0.000 0.270 223 P C -0.090 177.221 177.300 0.019 0.000 1.223 223 P CA -0.246 62.870 63.100 0.026 0.000 0.785 223 P CB 0.456 32.174 31.700 0.031 0.000 0.923 224 K N 1.278 121.685 120.400 0.012 0.000 2.484 224 K HA 0.189 4.512 4.320 0.006 0.000 0.280 224 K C 1.105 177.710 176.600 0.009 0.000 1.013 224 K CA 0.898 57.189 56.287 0.007 0.000 1.029 224 K CB -0.706 31.796 32.500 0.004 0.000 0.902 224 K HN 0.751 nan 8.250 nan 0.000 0.481 225 G N 3.215 112.018 108.800 0.005 0.000 2.184 225 G HA2 -0.252 3.711 3.960 0.006 0.000 0.264 225 G HA3 -0.252 3.711 3.960 0.006 0.000 0.264 225 G C -0.087 174.820 174.900 0.012 0.000 0.975 225 G CA 0.431 45.534 45.100 0.005 0.000 0.642 225 G HN 0.785 nan 8.290 nan 0.000 0.536 226 D N 0.919 121.331 120.400 0.020 0.000 2.517 226 D HA 0.444 5.087 4.640 0.006 0.000 0.220 226 D C 1.731 178.037 176.300 0.010 0.000 1.158 226 D CA 0.032 54.056 54.000 0.040 0.000 0.992 226 D CB 0.634 41.477 40.800 0.072 0.000 1.058 226 D HN 0.065 nan 8.370 nan 0.000 0.516 227 V N 3.382 123.292 119.914 -0.007 0.000 2.343 227 V HA -0.241 3.883 4.120 0.006 0.000 0.247 227 V C 2.465 178.497 176.094 -0.103 0.000 1.051 227 V CA 2.022 64.294 62.300 -0.047 0.000 1.036 227 V CB -0.554 31.244 31.823 -0.041 0.000 0.654 227 V HN 0.593 nan 8.190 nan 0.000 0.451 228 A N 0.098 122.856 122.820 -0.103 0.000 1.877 228 A HA -0.112 4.211 4.320 0.006 0.000 0.216 228 A C 2.461 179.747 177.584 -0.497 0.000 1.186 228 A CA 2.077 53.940 52.037 -0.292 0.000 0.620 228 A CB -0.902 17.978 19.000 -0.200 0.000 0.822 228 A HN 0.564 nan 8.150 nan 0.000 0.443 229 A N -0.090 122.566 122.820 -0.273 0.000 1.908 229 A HA -0.230 4.093 4.320 0.006 0.000 0.218 229 A C 1.905 179.393 177.584 -0.160 0.000 1.181 229 A CA 1.863 53.791 52.037 -0.181 0.000 0.627 229 A CB -0.627 18.463 19.000 0.149 0.000 0.818 229 A HN 0.665 nan 8.150 nan 0.000 0.445 230 E N -0.933 119.196 120.200 -0.119 0.000 2.077 230 E HA -0.185 4.168 4.350 0.006 0.000 0.193 230 E C 2.087 178.598 176.600 -0.147 0.000 0.989 230 E CA 1.260 57.597 56.400 -0.104 0.000 0.800 230 E CB -0.410 29.245 29.700 -0.075 0.000 0.746 230 E HN 0.689 nan 8.360 nan 0.000 0.452 231 C N 0.414 119.594 119.300 -0.200 0.000 2.413 231 C HA -0.116 4.348 4.460 0.006 0.000 0.276 231 C C 2.755 177.597 174.990 -0.246 0.000 1.236 231 C CA 0.434 59.319 59.018 -0.222 0.000 1.735 231 C CB -0.724 26.863 27.740 -0.256 0.000 2.031 231 C HN 0.264 nan 8.230 nan 0.000 0.474 232 V N 1.070 120.787 119.914 -0.328 0.000 2.261 232 V HA -0.232 3.891 4.120 0.006 0.000 0.246 232 V C 2.700 178.693 176.094 -0.167 0.000 1.047 232 V CA 2.164 64.295 62.300 -0.282 0.000 1.015 232 V CB -0.825 30.779 31.823 -0.365 0.000 0.642 232 V HN 0.505 nan 8.190 nan 0.000 0.446 233 R N 0.424 120.844 120.500 -0.134 0.000 2.083 233 R HA -0.220 4.123 4.340 0.006 0.000 0.237 233 R C 2.211 178.453 176.300 -0.096 0.000 1.137 233 R CA 2.243 58.292 56.100 -0.086 0.000 0.951 233 R CB -0.410 29.854 30.300 -0.059 0.000 0.851 233 R HN 0.545 nan 8.270 nan 0.000 0.434 234 N N 1.057 119.691 118.700 -0.110 0.000 2.069 234 N HA -0.192 4.551 4.740 0.006 0.000 0.191 234 N C 1.692 177.123 175.510 -0.131 0.000 1.031 234 N CA 1.042 54.027 53.050 -0.107 0.000 0.852 234 N CB -0.519 37.905 38.487 -0.105 0.000 1.018 234 N HN 0.175 nan 8.380 nan 0.000 0.423 235 L N 1.724 122.849 121.223 -0.163 0.000 2.046 235 L HA -0.067 4.277 4.340 0.006 0.000 0.208 235 L C 1.491 178.223 176.870 -0.229 0.000 1.077 235 L CA 1.636 56.345 54.840 -0.219 0.000 0.747 235 L CB -0.952 40.968 42.059 -0.231 0.000 0.896 235 L HN 0.072 nan 8.230 nan 0.000 0.432 236 N N -0.072 118.529 118.700 -0.165 0.000 2.104 236 N HA -0.186 4.558 4.740 0.006 0.000 0.190 236 N C 1.709 177.152 175.510 -0.113 0.000 1.024 236 N CA 1.441 54.413 53.050 -0.131 0.000 0.853 236 N CB -0.258 38.180 38.487 -0.082 0.000 1.008 236 N HN 0.419 nan 8.380 nan 0.000 0.424 237 E N 0.644 120.785 120.200 -0.098 0.000 2.106 237 E HA -0.143 4.211 4.350 0.006 0.000 0.192 237 E C 2.024 178.573 176.600 -0.084 0.000 0.984 237 E CA 0.524 56.880 56.400 -0.074 0.000 0.806 237 E CB -0.182 29.482 29.700 -0.059 0.000 0.750 237 E HN 0.436 nan 8.360 nan 0.000 0.458 238 R N 0.677 121.104 120.500 -0.122 0.000 2.066 238 R HA -0.052 4.292 4.340 0.006 0.000 0.232 238 R C 2.489 178.704 176.300 -0.143 0.000 1.131 238 R CA 1.090 57.116 56.100 -0.123 0.000 0.955 238 R CB -0.282 29.924 30.300 -0.156 0.000 0.851 238 R HN 0.101 nan 8.270 nan 0.000 0.432 239 I N 0.740 121.158 120.570 -0.253 0.000 2.163 239 I HA -0.312 3.861 4.170 0.006 0.000 0.243 239 I C 2.842 178.917 176.117 -0.070 0.000 1.085 239 I CA 1.433 62.602 61.300 -0.219 0.000 1.347 239 I CB -0.470 37.341 38.000 -0.315 0.000 1.044 239 I HN 0.306 nan 8.210 nan 0.000 0.408 240 R N 1.484 121.945 120.500 -0.065 0.000 2.119 240 R HA -0.215 4.128 4.340 0.006 0.000 0.246 240 R C 2.170 178.471 176.300 0.002 0.000 1.146 240 R CA 1.869 57.956 56.100 -0.021 0.000 0.962 240 R CB -0.169 30.116 30.300 -0.025 0.000 0.863 240 R HN 0.315 nan 8.270 nan 0.000 0.442 241 R N -0.057 120.440 120.500 -0.006 0.000 2.297 241 R HA 0.027 4.370 4.340 0.006 0.000 0.197 241 R C -0.103 176.216 176.300 0.031 0.000 0.943 241 R CA 0.010 56.117 56.100 0.011 0.000 1.038 241 R CB 0.069 30.369 30.300 0.001 0.000 0.957 241 R HN 0.144 nan 8.270 nan 0.000 0.484 242 D N 0.999 121.424 120.400 0.042 0.000 2.338 242 D HA -0.028 4.615 4.640 0.006 0.000 0.255 242 D C 1.338 177.693 176.300 0.091 0.000 1.237 242 D CA -0.129 53.918 54.000 0.078 0.000 0.883 242 D CB 1.501 42.378 40.800 0.127 0.000 1.087 242 D HN -0.042 nan 8.370 nan 0.000 0.485 243 V N 2.643 122.605 119.914 0.080 0.000 3.141 243 V HA -0.029 4.095 4.120 0.006 0.000 0.265 243 V C 1.799 177.954 176.094 0.102 0.000 1.126 243 V CA 0.834 63.185 62.300 0.085 0.000 1.141 243 V CB -0.532 31.329 31.823 0.063 0.000 0.743 243 V HN 0.366 nan 8.190 nan 0.000 0.492 244 R N 1.016 121.575 120.500 0.098 0.000 2.280 244 R HA 0.224 4.567 4.340 0.006 0.000 0.207 244 R C 0.511 176.877 176.300 0.111 0.000 1.043 244 R CA 0.955 57.109 56.100 0.091 0.000 1.006 244 R CB 0.105 30.442 30.300 0.061 0.000 0.885 244 R HN 0.694 nan 8.270 nan 0.000 0.467 245 V N -3.098 116.898 119.914 0.137 0.000 3.130 245 V HA 0.538 4.661 4.120 0.006 0.000 0.310 245 V C -1.075 175.162 176.094 0.239 0.000 1.158 245 V CA -1.652 60.719 62.300 0.119 0.000 1.029 245 V CB 1.525 33.379 31.823 0.053 0.000 1.057 245 V HN 0.135 nan 8.190 nan 0.000 0.436 246 Y N 1.553 121.959 120.300 0.176 0.000 2.468 246 Y HA 0.921 5.474 4.550 0.006 0.000 0.342 246 Y C -0.309 175.754 175.900 0.272 0.000 1.021 246 Y CA -1.311 56.907 58.100 0.196 0.000 1.079 246 Y CB 1.786 40.355 38.460 0.182 0.000 1.226 246 Y HN 0.934 nan 8.280 nan 0.000 0.460 247 I N -0.494 120.253 120.570 0.294 0.000 2.865 247 I HA 0.863 5.037 4.170 0.006 0.000 0.302 247 I C -1.274 174.958 176.117 0.191 0.000 1.140 247 I CA -0.862 60.522 61.300 0.139 0.000 1.021 247 I CB 2.742 40.776 38.000 0.057 0.000 1.233 247 I HN 0.576 nan 8.210 nan 0.000 0.427 248 S N 4.903 120.682 115.700 0.131 0.000 2.538 248 S HA 0.640 5.114 4.470 0.006 0.000 0.288 248 S C -0.976 173.659 174.600 0.058 0.000 1.108 248 S CA -0.612 57.667 58.200 0.133 0.000 0.971 248 S CB 2.034 65.363 63.200 0.215 0.000 1.041 248 S HN 0.642 nan 8.310 nan 0.000 0.483 249 L N 4.205 125.463 121.223 0.057 0.000 2.325 249 L HA 0.639 4.982 4.340 0.006 0.000 0.281 249 L C -1.598 175.306 176.870 0.056 0.000 1.004 249 L CA -0.634 54.230 54.840 0.040 0.000 0.823 249 L CB 0.660 42.736 42.059 0.028 0.000 1.236 249 L HN 0.558 nan 8.230 nan 0.000 0.415 250 L N 6.317 127.575 121.223 0.058 0.000 2.346 250 L HA 0.545 4.888 4.340 0.006 0.000 0.274 250 L C -2.040 174.870 176.870 0.068 0.000 1.007 250 L CA -1.690 53.194 54.840 0.074 0.000 0.818 250 L CB 2.134 44.247 42.059 0.089 0.000 1.284 250 L HN 0.462 nan 8.230 nan 0.000 0.424 251 P HA 0.221 nan 4.420 nan 0.000 0.218 251 P C -0.775 176.567 177.300 0.070 0.000 1.793 251 P CA 0.092 63.226 63.100 0.057 0.000 0.941 251 P CB -0.017 31.716 31.700 0.056 0.000 1.919 252 L N -0.095 121.176 121.223 0.081 0.000 2.334 252 L HA 0.576 4.919 4.340 0.006 0.000 0.273 252 L C 1.542 178.438 176.870 0.043 0.000 1.013 252 L CA -0.288 54.613 54.840 0.102 0.000 0.816 252 L CB 1.357 43.509 42.059 0.155 0.000 1.278 252 L HN 0.302 nan 8.230 nan 0.000 0.431 253 G N 2.009 110.813 108.800 0.006 0.000 2.660 253 G HA2 -0.412 3.551 3.960 0.006 0.000 0.321 253 G HA3 -0.412 3.551 3.960 0.006 0.000 0.321 253 G C 0.322 175.197 174.900 -0.042 0.000 1.246 253 G CA 0.819 45.907 45.100 -0.021 0.000 1.000 253 G HN 0.794 nan 8.290 nan 0.000 0.550 254 D N 2.162 122.555 120.400 -0.010 0.000 2.738 254 D HA 0.503 5.147 4.640 0.006 0.000 0.246 254 D C 0.742 177.064 176.300 0.037 0.000 1.270 254 D CA 1.619 55.616 54.000 -0.005 0.000 0.833 254 D CB -0.682 40.113 40.800 -0.009 0.000 1.040 254 D HN 1.904 nan 8.370 nan 0.000 0.487 255 G N 0.596 109.415 108.800 0.031 0.000 3.019 255 G HA2 -0.036 3.928 3.960 0.006 0.000 0.686 255 G HA3 -0.036 3.928 3.960 0.006 0.000 0.686 255 G C -1.282 173.648 174.900 0.050 0.000 1.056 255 G CA -0.402 44.724 45.100 0.042 0.000 0.774 255 G HN 0.419 nan 8.290 nan 0.000 0.583 256 L N 2.304 123.555 121.223 0.047 0.000 2.406 256 L HA 0.825 5.168 4.340 0.006 0.000 0.272 256 L C 0.320 177.203 176.870 0.022 0.000 0.980 256 L CA -0.371 54.494 54.840 0.041 0.000 0.831 256 L CB 2.231 44.324 42.059 0.056 0.000 1.253 256 L HN 0.685 nan 8.230 nan 0.000 0.406 257 T N 6.268 120.822 114.554 0.000 0.000 2.799 257 T HA 0.579 4.932 4.350 0.006 0.000 0.286 257 T C -0.288 174.362 174.700 -0.083 0.000 0.973 257 T CA -0.159 61.922 62.100 -0.031 0.000 1.035 257 T CB 0.600 69.445 68.868 -0.038 0.000 0.932 257 T HN 0.437 nan 8.240 nan 0.000 0.469 258 L N 2.976 124.106 121.223 -0.155 0.000 2.305 258 L HA 0.699 5.043 4.340 0.006 0.000 0.284 258 L C 0.079 176.590 176.870 -0.598 0.000 1.013 258 L CA -0.982 53.624 54.840 -0.391 0.000 0.819 258 L CB 1.317 43.133 42.059 -0.404 0.000 1.227 258 L HN 0.653 nan 8.230 nan 0.000 0.417 259 A N 3.986 126.457 122.820 -0.582 0.000 2.291 259 A HA 0.761 5.084 4.320 0.006 0.000 0.311 259 A C -1.013 176.171 177.584 -0.667 0.000 1.224 259 A CA -0.349 51.408 52.037 -0.467 0.000 0.821 259 A CB 0.320 19.268 19.000 -0.087 0.000 1.172 259 A HN 0.482 nan 8.150 nan 0.000 0.494 260 F N 1.871 121.583 119.950 -0.396 0.000 2.405 260 F HA 0.390 4.921 4.527 0.007 0.000 0.355 260 F C 0.796 176.274 175.800 -0.536 0.000 1.121 260 F CA -0.373 57.261 58.000 -0.609 0.000 1.112 260 F CB 1.446 39.733 39.000 -1.188 0.000 1.126 260 F HN 0.554 nan 8.300 nan 0.000 0.481 261 K N 4.312 124.653 120.400 -0.098 0.000 2.322 261 K HA 0.408 4.731 4.320 0.006 0.000 0.283 261 K C -0.034 176.632 176.600 0.110 0.000 1.042 261 K CA -0.272 56.007 56.287 -0.012 0.000 0.958 261 K CB 0.564 33.057 32.500 -0.012 0.000 0.984 261 K HN 0.630 nan 8.250 nan 0.000 0.473 262 I N 0.000 120.670 120.570 0.166 0.000 2.984 262 I HA 0.000 4.173 4.170 0.006 0.000 0.288 262 I CA 0.000 61.434 61.300 0.223 0.000 1.566 262 I CB 0.000 38.131 38.000 0.218 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494