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_B 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 -0.056 0.000 1.003 44 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 44 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 45 C N 0.619 119.883 119.300 -0.059 0.000 2.608 45 C HA 0.513 4.974 4.460 0.001 0.000 0.325 45 C C 0.858 175.807 174.990 -0.068 0.000 1.147 45 C CA -0.534 58.439 59.018 -0.074 0.000 1.359 45 C CB 0.606 28.286 27.740 -0.099 0.000 1.912 45 C HN 0.587 nan 8.230 nan 0.000 0.466 46 L N 3.763 124.947 121.223 -0.066 0.000 2.341 46 L HA 0.186 4.526 4.340 0.001 0.000 0.214 46 L C 0.422 177.247 176.870 -0.076 0.000 1.115 46 L CA 0.925 55.733 54.840 -0.052 0.000 0.820 46 L CB -0.224 41.818 42.059 -0.029 0.000 0.944 46 L HN 0.550 nan 8.230 nan 0.000 0.452 47 L N -0.378 120.763 121.223 -0.138 0.000 2.322 47 L HA 0.436 4.777 4.340 0.001 0.000 0.269 47 L C -1.943 174.800 176.870 -0.213 0.000 1.012 47 L CA -2.011 52.703 54.840 -0.209 0.000 0.815 47 L CB 1.068 42.878 42.059 -0.414 0.000 1.295 47 L HN -0.164 nan 8.230 nan 0.000 0.438 48 P HA 0.261 nan 4.420 nan 0.000 0.274 48 P C -2.629 174.542 177.300 -0.215 0.000 1.256 48 P CA -1.174 61.839 63.100 -0.145 0.000 0.795 48 P CB -0.623 31.043 31.700 -0.056 0.000 1.038 49 P HA 0.028 nan 4.420 nan 0.000 0.267 49 P C 0.966 178.197 177.300 -0.115 0.000 1.201 49 P CA 0.292 63.323 63.100 -0.116 0.000 0.775 49 P CB 0.281 31.951 31.700 -0.050 0.000 0.854 50 E N 0.963 121.108 120.200 -0.092 0.000 2.209 50 E HA -0.237 4.113 4.350 0.001 0.000 0.196 50 E C 0.891 177.603 176.600 0.187 0.000 0.993 50 E CA 1.665 58.090 56.400 0.043 0.000 0.819 50 E CB -0.215 29.532 29.700 0.079 0.000 0.745 50 E HN 0.658 nan 8.360 nan 0.000 0.477 51 D N 0.064 120.523 120.400 0.099 0.000 2.363 51 D HA -0.073 4.567 4.640 0.001 0.000 0.220 51 D C 0.689 177.059 176.300 0.116 0.000 0.994 51 D CA 0.079 54.140 54.000 0.101 0.000 0.890 51 D CB 0.032 40.865 40.800 0.056 0.000 0.906 51 D HN -0.111 nan 8.370 nan 0.000 0.530 52 S N 0.097 115.878 115.700 0.135 0.000 2.563 52 S HA -0.027 4.444 4.470 0.001 0.000 0.294 52 S C 1.237 175.944 174.600 0.178 0.000 1.279 52 S CA -0.535 57.751 58.200 0.143 0.000 1.069 52 S CB 0.780 64.073 63.200 0.156 0.000 0.828 52 S HN 0.238 nan 8.310 nan 0.000 0.497 53 R N 2.438 123.013 120.500 0.125 0.000 2.096 53 R HA -0.067 4.274 4.340 0.001 0.000 0.235 53 R C 2.019 178.407 176.300 0.148 0.000 1.127 53 R CA 1.361 57.532 56.100 0.118 0.000 0.968 53 R CB -0.480 29.867 30.300 0.077 0.000 0.861 53 R HN 0.632 nan 8.270 nan 0.000 0.440 54 L N 0.348 121.657 121.223 0.144 0.000 2.093 54 L HA -0.132 4.209 4.340 0.001 0.000 0.208 54 L C 1.918 178.930 176.870 0.238 0.000 1.085 54 L CA 1.552 56.480 54.840 0.146 0.000 0.755 54 L CB -0.597 41.525 42.059 0.104 0.000 0.904 54 L HN 0.333 nan 8.230 nan 0.000 0.435 55 W N 0.157 121.503 121.300 0.078 0.000 2.358 55 W HA -0.239 4.422 4.660 0.001 0.000 0.303 55 W C 2.171 178.743 176.519 0.088 0.000 1.208 55 W CA 1.600 58.990 57.345 0.076 0.000 1.274 55 W CB -0.073 29.416 29.460 0.049 0.000 1.138 55 W HN 0.324 nan 8.180 nan 0.000 0.515 56 Q N -0.804 119.059 119.800 0.105 0.000 2.124 56 Q HA -0.289 4.052 4.340 0.001 0.000 0.202 56 Q C 2.071 178.042 176.000 -0.048 0.000 0.977 56 Q CA 2.158 57.959 55.803 -0.004 0.000 0.850 56 Q CB -0.779 28.006 28.738 0.079 0.000 0.901 56 Q HN 0.411 nan 8.270 nan 0.000 0.429 57 Y N 1.131 121.382 120.300 -0.082 0.000 2.145 57 Y HA -0.259 4.291 4.550 0.001 0.000 0.286 57 Y C 2.078 177.892 175.900 -0.144 0.000 1.145 57 Y CA 1.384 59.435 58.100 -0.081 0.000 1.148 57 Y CB -0.206 38.233 38.460 -0.035 0.000 0.981 57 Y HN 0.101 nan 8.280 nan 0.000 0.507 58 L N -0.259 120.956 121.223 -0.013 0.000 2.013 58 L HA -0.288 4.053 4.340 0.001 0.000 0.212 58 L C 2.213 178.856 176.870 -0.379 0.000 1.073 58 L CA 1.860 56.571 54.840 -0.216 0.000 0.753 58 L CB -0.510 41.319 42.059 -0.383 0.000 0.890 58 L HN 0.367 nan 8.230 nan 0.000 0.432 59 L N -0.761 120.167 121.223 -0.491 0.000 2.027 59 L HA -0.173 4.168 4.340 0.001 0.000 0.206 59 L C 2.849 179.567 176.870 -0.255 0.000 1.074 59 L CA 1.492 56.099 54.840 -0.390 0.000 0.745 59 L CB -0.703 41.129 42.059 -0.380 0.000 0.898 59 L HN 0.493 nan 8.230 nan 0.000 0.433 60 S N -0.374 115.176 115.700 -0.249 0.000 2.419 60 S HA -0.171 4.300 4.470 0.001 0.000 0.233 60 S C 1.945 176.391 174.600 -0.255 0.000 1.016 60 S CA 0.764 58.836 58.200 -0.213 0.000 0.974 60 S CB -0.256 62.836 63.200 -0.182 0.000 0.786 60 S HN 0.247 nan 8.310 nan 0.000 0.492 61 R N 1.259 121.539 120.500 -0.367 0.000 2.310 61 R HA 0.288 4.629 4.340 0.001 0.000 0.202 61 R C 2.091 178.268 176.300 -0.204 0.000 0.933 61 R CA 0.776 56.668 56.100 -0.346 0.000 1.054 61 R CB -0.085 29.873 30.300 -0.569 0.000 0.985 61 R HN 0.720 nan 8.270 nan 0.000 0.489 62 S N -2.299 113.295 115.700 -0.177 0.000 2.818 62 S HA 0.248 4.719 4.470 0.001 0.000 0.251 62 S C 0.587 175.137 174.600 -0.083 0.000 1.083 62 S CA -0.435 57.697 58.200 -0.115 0.000 0.871 62 S CB 0.321 63.454 63.200 -0.111 0.000 0.831 62 S HN -0.101 nan 8.310 nan 0.000 0.470 63 M N 2.780 122.326 119.600 -0.091 0.000 2.238 63 M HA 0.322 4.803 4.480 0.001 0.000 0.350 63 M C -0.013 176.269 176.300 -0.030 0.000 1.321 63 M CA 0.702 55.974 55.300 -0.047 0.000 1.097 63 M CB -0.075 32.500 32.600 -0.041 0.000 1.713 63 M HN 0.320 nan 8.290 nan 0.000 0.455 64 R N 1.910 122.406 120.500 -0.006 0.000 2.738 64 R HA 0.233 4.574 4.340 0.001 0.000 0.280 64 R C -0.532 175.783 176.300 0.026 0.000 1.456 64 R CA -0.317 55.783 56.100 -0.000 0.000 1.612 64 R CB 0.889 31.186 30.300 -0.005 0.000 1.286 64 R HN 0.644 nan 8.270 nan 0.000 0.660 65 E N 2.018 122.243 120.200 0.041 0.000 2.223 65 E HA -0.003 4.348 4.350 0.001 0.000 0.282 65 E C -0.374 176.285 176.600 0.097 0.000 1.046 65 E CA -0.408 56.042 56.400 0.084 0.000 0.857 65 E CB 0.613 30.378 29.700 0.109 0.000 1.055 65 E HN 0.281 nan 8.360 nan 0.000 0.409 66 H N 5.988 125.069 119.070 0.017 0.000 3.064 66 H HA -0.024 4.533 4.556 0.001 0.000 0.329 66 H C -1.772 173.578 175.328 0.036 0.000 1.020 66 H CA -1.102 54.956 56.048 0.017 0.000 1.402 66 H CB 1.156 30.920 29.762 0.003 0.000 1.379 66 H HN 0.485 nan 8.280 nan 0.000 0.594 67 P HA -0.170 nan 4.420 nan 0.000 0.216 67 P C 1.116 178.539 177.300 0.206 0.000 1.153 67 P CA 2.256 65.399 63.100 0.071 0.000 0.858 67 P CB -0.032 31.645 31.700 -0.038 0.000 0.789 68 A N -0.897 122.167 122.820 0.406 0.000 1.898 68 A HA -0.160 4.161 4.320 0.001 0.000 0.216 68 A C 2.177 179.881 177.584 0.200 0.000 1.181 68 A CA 1.331 53.524 52.037 0.260 0.000 0.620 68 A CB -1.619 17.508 19.000 0.211 0.000 0.819 68 A HN 0.118 nan 8.150 nan 0.000 0.442 69 L N -0.003 121.341 121.223 0.202 0.000 2.017 69 L HA -0.142 4.199 4.340 0.001 0.000 0.208 69 L C 2.520 179.575 176.870 0.309 0.000 1.073 69 L CA 2.382 57.328 54.840 0.177 0.000 0.745 69 L CB -0.688 41.405 42.059 0.056 0.000 0.894 69 L HN 0.511 nan 8.230 nan 0.000 0.432 70 R N -1.199 119.444 120.500 0.239 0.000 2.091 70 R HA -0.163 4.178 4.340 0.001 0.000 0.238 70 R C 2.199 178.585 176.300 0.144 0.000 1.136 70 R CA 1.836 58.049 56.100 0.188 0.000 0.959 70 R CB -0.234 30.141 30.300 0.125 0.000 0.856 70 R HN 0.408 nan 8.270 nan 0.000 0.437 71 S N 1.020 116.799 115.700 0.130 0.000 2.368 71 S HA -0.142 4.329 4.470 0.001 0.000 0.225 71 S C 1.704 176.357 174.600 0.089 0.000 1.030 71 S CA 1.071 59.325 58.200 0.090 0.000 0.999 71 S CB -0.302 62.945 63.200 0.078 0.000 0.844 71 S HN 0.280 nan 8.310 nan 0.000 0.459 72 L N 2.255 123.563 121.223 0.141 0.000 2.046 72 L HA 0.005 4.346 4.340 0.001 0.000 0.208 72 L C 2.309 179.248 176.870 0.115 0.000 1.077 72 L CA 1.708 56.639 54.840 0.151 0.000 0.747 72 L CB -0.655 41.559 42.059 0.258 0.000 0.896 72 L HN 0.169 nan 8.230 nan 0.000 0.432 73 R N -0.746 119.828 120.500 0.124 0.000 2.073 73 R HA -0.157 4.184 4.340 0.001 0.000 0.234 73 R C 2.288 178.557 176.300 -0.052 0.000 1.134 73 R CA 1.984 58.025 56.100 -0.098 0.000 0.952 73 R CB -0.395 29.811 30.300 -0.157 0.000 0.850 73 R HN 0.449 nan 8.270 nan 0.000 0.433 74 L N 0.650 121.874 121.223 0.001 0.000 2.046 74 L HA -0.179 4.162 4.340 0.001 0.000 0.208 74 L C 2.496 179.361 176.870 -0.008 0.000 1.077 74 L CA 0.607 55.447 54.840 -0.000 0.000 0.747 74 L CB -0.582 41.486 42.059 0.016 0.000 0.896 74 L HN 0.281 nan 8.230 nan 0.000 0.432 75 L N -0.318 120.900 121.223 -0.008 0.000 2.012 75 L HA -0.209 4.131 4.340 0.001 0.000 0.210 75 L C 2.437 179.279 176.870 -0.046 0.000 1.073 75 L CA 2.219 57.044 54.840 -0.026 0.000 0.748 75 L CB -1.004 41.037 42.059 -0.031 0.000 0.891 75 L HN 0.150 nan 8.230 nan 0.000 0.431 76 T N 0.119 114.637 114.554 -0.060 0.000 2.746 76 T HA -0.170 4.181 4.350 0.001 0.000 0.267 76 T C 1.951 176.642 174.700 -0.017 0.000 1.039 76 T CA 1.733 63.779 62.100 -0.090 0.000 1.142 76 T CB -0.385 68.421 68.868 -0.103 0.000 0.866 76 T HN 0.334 nan 8.240 nan 0.000 0.444 77 L N 0.665 121.881 121.223 -0.011 0.000 2.353 77 L HA -0.055 4.285 4.340 0.001 0.000 0.220 77 L C 2.322 179.201 176.870 0.015 0.000 1.133 77 L CA 1.147 55.993 54.840 0.010 0.000 0.798 77 L CB -0.457 41.599 42.059 -0.005 0.000 0.922 77 L HN 0.374 nan 8.230 nan 0.000 0.445 78 E N -1.119 119.083 120.200 0.004 0.000 2.447 78 E HA -0.013 4.338 4.350 0.001 0.000 0.195 78 E C 0.383 176.991 176.600 0.013 0.000 1.028 78 E CA -0.125 56.278 56.400 0.005 0.000 0.876 78 E CB 0.356 30.053 29.700 -0.005 0.000 0.885 78 E HN 0.381 nan 8.360 nan 0.000 0.500 79 Q N 1.036 120.849 119.800 0.022 0.000 2.306 79 Q HA 0.220 4.560 4.340 0.001 0.000 0.241 79 Q C -2.285 173.771 176.000 0.093 0.000 0.948 79 Q CA -2.363 53.465 55.803 0.042 0.000 0.886 79 Q CB -0.259 28.486 28.738 0.012 0.000 1.227 79 Q HN -0.052 nan 8.270 nan 0.000 0.457 80 P HA -0.055 nan 4.420 nan 0.000 0.262 80 P C -0.474 176.927 177.300 0.168 0.000 1.182 80 P CA 0.554 63.712 63.100 0.097 0.000 0.761 80 P CB 0.352 32.102 31.700 0.083 0.000 0.795 81 Q N 1.208 121.066 119.800 0.097 0.000 2.406 81 Q HA -0.223 4.118 4.340 0.001 0.000 0.236 81 Q C 1.555 177.634 176.000 0.131 0.000 0.799 81 Q CA 1.423 57.253 55.803 0.045 0.000 1.286 81 Q CB -2.521 26.185 28.738 -0.053 0.000 1.615 81 Q HN 0.712 nan 8.270 nan 0.000 0.621 82 G N 1.355 110.299 108.800 0.239 0.000 2.485 82 G HA2 -0.313 3.647 3.960 0.001 0.000 0.221 82 G HA3 -0.313 3.647 3.960 0.001 0.000 0.221 82 G C 0.997 175.987 174.900 0.150 0.000 1.115 82 G CA 1.157 46.423 45.100 0.276 0.000 0.751 82 G HN 0.686 nan 8.290 nan 0.000 0.567 83 D N 1.038 121.471 120.400 0.054 0.000 2.371 83 D HA -0.079 4.562 4.640 0.001 0.000 0.221 83 D C 2.188 178.471 176.300 -0.030 0.000 0.986 83 D CA 1.156 55.156 54.000 0.001 0.000 0.899 83 D CB -0.570 40.214 40.800 -0.027 0.000 0.902 83 D HN 0.419 nan 8.370 nan 0.000 0.530 84 S N -0.277 115.387 115.700 -0.061 0.000 2.593 84 S HA 0.053 4.524 4.470 0.001 0.000 0.217 84 S C 1.226 175.784 174.600 -0.069 0.000 0.966 84 S CA -0.634 57.494 58.200 -0.121 0.000 0.914 84 S CB -0.817 62.234 63.200 -0.249 0.000 0.776 84 S HN 0.466 nan 8.310 nan 0.000 0.523 85 M N 0.566 120.194 119.600 0.047 0.000 2.240 85 M HA 0.332 4.813 4.480 0.001 0.000 0.317 85 M C 0.338 176.693 176.300 0.091 0.000 1.087 85 M CA -0.160 55.232 55.300 0.155 0.000 1.176 85 M CB 0.064 32.776 32.600 0.187 0.000 1.439 85 M HN 0.183 nan 8.290 nan 0.000 0.452 86 M N 3.192 122.886 119.600 0.157 0.000 2.238 86 M HA 0.136 4.616 4.480 0.001 0.000 0.350 86 M C -0.004 176.373 176.300 0.128 0.000 1.321 86 M CA 0.010 55.416 55.300 0.178 0.000 1.097 86 M CB 0.737 33.510 32.600 0.289 0.000 1.713 86 M HN 0.973 nan 8.290 nan 0.000 0.455 87 T N 1.478 116.108 114.554 0.127 0.000 2.860 87 T HA 0.113 4.464 4.350 0.001 0.000 0.299 87 T C 1.464 176.297 174.700 0.221 0.000 1.045 87 T CA -0.417 61.755 62.100 0.121 0.000 1.071 87 T CB 0.614 69.576 68.868 0.157 0.000 0.985 87 T HN 0.973 nan 8.240 nan 0.000 0.537 88 C N 1.350 120.768 119.300 0.197 0.000 2.429 88 C HA -0.032 4.429 4.460 0.001 0.000 0.277 88 C C 2.553 177.677 174.990 0.223 0.000 1.262 88 C CA 1.043 60.237 59.018 0.293 0.000 1.733 88 C CB -1.340 26.527 27.740 0.211 0.000 2.010 88 C HN 0.970 nan 8.230 nan 0.000 0.483 89 E N 1.578 121.887 120.200 0.180 0.000 2.208 89 E HA -0.195 4.156 4.350 0.001 0.000 0.193 89 E C 1.871 178.558 176.600 0.146 0.000 0.988 89 E CA 1.318 57.797 56.400 0.132 0.000 0.828 89 E CB -0.840 28.915 29.700 0.093 0.000 0.763 89 E HN 0.813 nan 8.360 nan 0.000 0.478 90 Q N 0.706 120.612 119.800 0.177 0.000 2.050 90 Q HA -0.044 4.297 4.340 0.001 0.000 0.202 90 Q C 2.342 178.421 176.000 0.132 0.000 0.980 90 Q CA 1.954 57.847 55.803 0.150 0.000 0.840 90 Q CB -0.268 28.561 28.738 0.152 0.000 0.898 90 Q HN 0.454 nan 8.270 nan 0.000 0.424 91 A N 0.896 123.819 122.820 0.172 0.000 1.908 91 A HA -0.294 4.027 4.320 0.001 0.000 0.218 91 A C 1.978 179.590 177.584 0.047 0.000 1.181 91 A CA 1.825 53.925 52.037 0.106 0.000 0.627 91 A CB -0.615 18.449 19.000 0.107 0.000 0.818 91 A HN 0.414 nan 8.150 nan 0.000 0.445 92 Q N -1.051 118.791 119.800 0.070 0.000 2.119 92 Q HA -0.131 4.210 4.340 0.001 0.000 0.201 92 Q C 1.953 177.979 176.000 0.044 0.000 0.972 92 Q CA 1.467 57.296 55.803 0.043 0.000 0.847 92 Q CB -0.228 28.540 28.738 0.049 0.000 0.903 92 Q HN 0.550 nan 8.270 nan 0.000 0.433 93 L N 0.368 121.628 121.223 0.063 0.000 2.017 93 L HA -0.159 4.181 4.340 0.001 0.000 0.208 93 L C 1.923 178.831 176.870 0.063 0.000 1.073 93 L CA 1.691 56.571 54.840 0.066 0.000 0.745 93 L CB -0.466 41.644 42.059 0.084 0.000 0.894 93 L HN 0.318 nan 8.230 nan 0.000 0.432 94 L N -0.679 120.578 121.223 0.057 0.000 2.046 94 L HA -0.162 4.178 4.340 0.001 0.000 0.208 94 L C 2.687 179.575 176.870 0.029 0.000 1.077 94 L CA 1.145 56.012 54.840 0.046 0.000 0.747 94 L CB -1.011 41.069 42.059 0.036 0.000 0.896 94 L HN 0.386 nan 8.230 nan 0.000 0.432 95 A N 0.304 123.131 122.820 0.012 0.000 1.902 95 A HA -0.212 4.108 4.320 0.001 0.000 0.217 95 A C 2.061 179.652 177.584 0.011 0.000 1.181 95 A CA 1.888 53.922 52.037 -0.004 0.000 0.623 95 A CB -0.576 18.409 19.000 -0.025 0.000 0.818 95 A HN 0.413 nan 8.150 nan 0.000 0.443 96 N N 0.297 119.010 118.700 0.022 0.000 2.104 96 N HA -0.124 4.617 4.740 0.001 0.000 0.190 96 N C 1.618 177.149 175.510 0.035 0.000 1.024 96 N CA 1.526 54.592 53.050 0.026 0.000 0.853 96 N CB -0.560 37.946 38.487 0.031 0.000 1.008 96 N HN 0.525 nan 8.380 nan 0.000 0.424 97 L N 0.327 121.581 121.223 0.053 0.000 2.093 97 L HA -0.065 4.276 4.340 0.001 0.000 0.208 97 L C 2.369 179.274 176.870 0.058 0.000 1.085 97 L CA 0.964 55.847 54.840 0.071 0.000 0.755 97 L CB -0.477 41.654 42.059 0.120 0.000 0.904 97 L HN 0.115 nan 8.230 nan 0.000 0.435 98 A N 0.280 123.126 122.820 0.043 0.000 1.877 98 A HA -0.248 4.072 4.320 0.001 0.000 0.216 98 A C 2.451 180.047 177.584 0.020 0.000 1.186 98 A CA 1.803 53.858 52.037 0.030 0.000 0.620 98 A CB -0.576 18.432 19.000 0.014 0.000 0.822 98 A HN 0.335 nan 8.150 nan 0.000 0.443 99 R N -0.789 119.719 120.500 0.015 0.000 2.081 99 R HA -0.147 4.194 4.340 0.001 0.000 0.235 99 R C 2.070 178.378 176.300 0.012 0.000 1.131 99 R CA 1.688 57.794 56.100 0.010 0.000 0.960 99 R CB -0.457 29.847 30.300 0.007 0.000 0.856 99 R HN 0.434 nan 8.270 nan 0.000 0.436 100 L N 1.599 122.833 121.223 0.018 0.000 2.013 100 L HA -0.153 4.188 4.340 0.001 0.000 0.212 100 L C 1.893 178.772 176.870 0.015 0.000 1.073 100 L CA 1.879 56.728 54.840 0.016 0.000 0.753 100 L CB -0.321 41.751 42.059 0.020 0.000 0.890 100 L HN 0.440 nan 8.230 nan 0.000 0.432 101 I N -3.245 117.339 120.570 0.022 0.000 3.810 101 I HA 0.138 4.309 4.170 0.001 0.000 0.322 101 I C 0.363 176.490 176.117 0.016 0.000 1.288 101 I CA -0.083 61.230 61.300 0.023 0.000 1.143 101 I CB -0.623 37.401 38.000 0.039 0.000 1.012 101 I HN 0.360 nan 8.210 nan 0.000 0.423 102 Q N 0.946 120.752 119.800 0.010 0.000 2.451 102 Q HA -0.197 4.144 4.340 0.001 0.000 0.305 102 Q C 0.509 176.510 176.000 0.001 0.000 1.345 102 Q CA 0.335 56.140 55.803 0.003 0.000 0.854 102 Q CB -1.605 27.133 28.738 -0.000 0.000 1.162 102 Q HN 0.801 nan 8.270 nan 0.000 0.440 103 A N 0.470 123.294 122.820 0.006 0.000 2.520 103 A HA 0.104 4.424 4.320 0.001 0.000 0.235 103 A C 0.929 178.506 177.584 -0.011 0.000 1.065 103 A CA 0.845 52.885 52.037 0.004 0.000 0.764 103 A CB 0.411 19.420 19.000 0.015 0.000 1.002 103 A HN 0.432 nan 8.150 nan 0.000 0.502 104 K N -0.113 120.273 120.400 -0.024 0.000 2.511 104 K HA 0.155 4.476 4.320 0.001 0.000 0.209 104 K C 0.118 176.685 176.600 -0.056 0.000 1.301 104 K CA 0.310 56.573 56.287 -0.041 0.000 0.967 104 K CB 0.621 33.090 32.500 -0.052 0.000 1.109 104 K HN 0.615 nan 8.250 nan 0.000 0.561 105 K N 1.272 121.636 120.400 -0.060 0.000 2.545 105 K HA 0.509 4.830 4.320 0.001 0.000 0.252 105 K C -1.782 174.883 176.600 0.109 0.000 0.948 105 K CA -0.393 55.841 56.287 -0.088 0.000 0.827 105 K CB 1.856 34.142 32.500 -0.357 0.000 1.128 105 K HN 0.054 nan 8.250 nan 0.000 0.429 106 A N 3.380 126.312 122.820 0.186 0.000 2.384 106 A HA 0.760 5.080 4.320 0.001 0.000 0.312 106 A C -1.868 175.852 177.584 0.227 0.000 1.113 106 A CA -0.743 51.417 52.037 0.205 0.000 0.779 106 A CB 1.380 20.415 19.000 0.058 0.000 1.307 106 A HN 0.553 nan 8.150 nan 0.000 0.436 107 L N 0.972 122.216 121.223 0.036 0.000 2.381 107 L HA 0.713 5.054 4.340 0.001 0.000 0.274 107 L C -1.409 175.383 176.870 -0.130 0.000 0.988 107 L CA -0.158 54.586 54.840 -0.160 0.000 0.824 107 L CB 1.868 43.614 42.059 -0.521 0.000 1.263 107 L HN 0.749 nan 8.230 nan 0.000 0.410 108 D N 4.467 124.796 120.400 -0.119 0.000 2.469 108 D HA 0.407 5.047 4.640 0.001 0.000 0.251 108 D C -1.425 174.810 176.300 -0.107 0.000 1.173 108 D CA -0.187 53.757 54.000 -0.093 0.000 0.882 108 D CB 0.849 41.604 40.800 -0.075 0.000 1.129 108 D HN 0.519 nan 8.370 nan 0.000 0.549 109 L N 3.814 124.959 121.223 -0.130 0.000 2.257 109 L HA 0.709 5.050 4.340 0.001 0.000 0.290 109 L C 0.814 177.626 176.870 -0.096 0.000 1.044 109 L CA -0.733 53.999 54.840 -0.181 0.000 0.810 109 L CB 1.361 43.218 42.059 -0.337 0.000 1.193 109 L HN 0.785 nan 8.230 nan 0.000 0.425 110 G N 1.904 110.672 108.800 -0.053 0.000 3.026 110 G HA2 -0.193 3.768 3.960 0.001 0.000 0.252 110 G HA3 -0.193 3.768 3.960 0.001 0.000 0.252 110 G C 0.392 175.354 174.900 0.103 0.000 1.070 110 G CA -0.064 45.052 45.100 0.025 0.000 1.183 110 G HN 0.653 nan 8.290 nan 0.000 0.571 111 T N 1.264 115.895 114.554 0.128 0.000 2.746 111 T HA 0.079 4.430 4.350 0.001 0.000 0.267 111 T C 1.580 176.474 174.700 0.322 0.000 1.039 111 T CA 1.744 63.956 62.100 0.186 0.000 1.142 111 T CB -0.189 68.796 68.868 0.195 0.000 0.866 111 T HN 1.572 nan 8.240 nan 0.000 0.444 112 F N 1.228 121.243 119.950 0.109 0.000 2.512 112 F HA -0.400 4.128 4.527 0.001 0.000 0.290 112 F C 1.810 177.696 175.800 0.144 0.000 1.459 112 F CA 2.091 60.156 58.000 0.108 0.000 1.366 112 F CB -1.607 37.454 39.000 0.101 0.000 3.242 112 F HN 0.265 nan 8.300 nan 0.000 0.190 113 T N -0.420 114.018 114.554 -0.193 0.000 3.148 113 T HA 0.449 4.799 4.350 0.001 0.000 0.253 113 T C 1.418 176.274 174.700 0.261 0.000 1.134 113 T CA 1.109 63.126 62.100 -0.139 0.000 1.051 113 T CB -0.373 68.289 68.868 -0.343 0.000 0.959 113 T HN 2.159 nan 8.240 nan 0.000 0.525 114 G N 0.163 109.197 108.800 0.390 0.000 2.134 114 G HA2 -0.305 3.656 3.960 0.001 0.000 0.209 114 G HA3 -0.305 3.656 3.960 0.001 0.000 0.209 114 G C 0.221 175.301 174.900 0.299 0.000 0.993 114 G CA 0.206 45.600 45.100 0.491 0.000 0.669 114 G HN 0.469 nan 8.290 nan 0.000 0.519 115 Y N 2.517 122.923 120.300 0.177 0.000 2.089 115 Y HA -0.157 4.394 4.550 0.001 0.000 0.282 115 Y C 2.968 178.900 175.900 0.053 0.000 1.139 115 Y CA 3.216 61.386 58.100 0.118 0.000 1.123 115 Y CB -0.423 38.114 38.460 0.128 0.000 0.980 115 Y HN 0.570 nan 8.280 nan 0.000 0.493 116 S N 0.265 116.025 115.700 0.100 0.000 2.368 116 S HA -0.206 4.265 4.470 0.001 0.000 0.225 116 S C 2.271 176.799 174.600 -0.120 0.000 1.030 116 S CA 1.025 59.213 58.200 -0.020 0.000 0.999 116 S CB -1.272 61.970 63.200 0.070 0.000 0.844 116 S HN 0.526 nan 8.310 nan 0.000 0.459 117 A N 1.964 124.706 122.820 -0.131 0.000 1.883 117 A HA -0.010 4.311 4.320 0.001 0.000 0.217 117 A C 2.266 179.636 177.584 -0.356 0.000 1.186 117 A CA 1.774 53.653 52.037 -0.263 0.000 0.624 117 A CB -0.938 17.829 19.000 -0.388 0.000 0.822 117 A HN 0.509 nan 8.150 nan 0.000 0.444 118 L N -0.455 120.535 121.223 -0.388 0.000 2.056 118 L HA 0.035 4.375 4.340 0.001 0.000 0.207 118 L C 2.709 179.399 176.870 -0.299 0.000 1.078 118 L CA 2.049 56.665 54.840 -0.373 0.000 0.749 118 L CB -0.944 40.959 42.059 -0.259 0.000 0.901 118 L HN 0.353 nan 8.230 nan 0.000 0.433 119 A N -0.310 122.310 122.820 -0.334 0.000 1.892 119 A HA -0.224 4.097 4.320 0.001 0.000 0.218 119 A C 2.275 179.754 177.584 -0.174 0.000 1.188 119 A CA 2.270 54.139 52.037 -0.280 0.000 0.631 119 A CB -0.987 17.810 19.000 -0.338 0.000 0.822 119 A HN 0.504 nan 8.150 nan 0.000 0.447 120 L N -0.957 120.171 121.223 -0.158 0.000 2.017 120 L HA -0.196 4.145 4.340 0.001 0.000 0.208 120 L C 3.150 179.951 176.870 -0.115 0.000 1.073 120 L CA 1.105 55.880 54.840 -0.110 0.000 0.745 120 L CB -0.683 41.319 42.059 -0.095 0.000 0.894 120 L HN 0.444 nan 8.230 nan 0.000 0.432 121 A N 0.317 123.040 122.820 -0.163 0.000 1.917 121 A HA -0.212 4.108 4.320 0.001 0.000 0.219 121 A C 2.233 179.748 177.584 -0.116 0.000 1.182 121 A CA 1.700 53.647 52.037 -0.151 0.000 0.633 121 A CB -0.886 17.985 19.000 -0.216 0.000 0.819 121 A HN 0.394 nan 8.150 nan 0.000 0.448 122 L N -1.041 120.102 121.223 -0.133 0.000 2.265 122 L HA -0.155 4.186 4.340 0.001 0.000 0.215 122 L C 2.773 179.612 176.870 -0.052 0.000 1.117 122 L CA 0.810 55.591 54.840 -0.099 0.000 0.782 122 L CB -0.344 41.638 42.059 -0.129 0.000 0.914 122 L HN 0.449 nan 8.230 nan 0.000 0.441 123 A N -0.647 122.141 122.820 -0.054 0.000 2.169 123 A HA 0.196 4.517 4.320 0.001 0.000 0.212 123 A C 1.058 178.627 177.584 -0.024 0.000 1.153 123 A CA 0.158 52.178 52.037 -0.030 0.000 0.756 123 A CB -0.091 18.894 19.000 -0.026 0.000 0.813 123 A HN 0.220 nan 8.150 nan 0.000 0.471 124 L N 0.864 122.067 121.223 -0.034 0.000 2.360 124 L HA 0.352 4.693 4.340 0.001 0.000 0.271 124 L C -2.002 174.855 176.870 -0.023 0.000 1.057 124 L CA -2.277 52.546 54.840 -0.028 0.000 0.803 124 L CB 0.953 42.990 42.059 -0.037 0.000 1.207 124 L HN 0.067 nan 8.230 nan 0.000 0.445 125 P HA 0.076 nan 4.420 nan 0.000 0.277 125 P C 0.230 177.520 177.300 -0.016 0.000 1.276 125 P CA -0.336 62.755 63.100 -0.015 0.000 0.788 125 P CB 0.640 32.330 31.700 -0.016 0.000 1.114 126 A N 0.817 123.630 122.820 -0.013 0.000 1.948 126 A HA -0.204 4.116 4.320 0.001 0.000 0.220 126 A C 1.463 179.038 177.584 -0.015 0.000 1.177 126 A CA 2.249 54.279 52.037 -0.011 0.000 0.636 126 A CB -1.495 17.498 19.000 -0.012 0.000 0.815 126 A HN 0.688 nan 8.150 nan 0.000 0.449 127 D N -0.386 120.001 120.400 -0.020 0.000 2.328 127 D HA 0.186 4.827 4.640 0.001 0.000 0.226 127 D C 0.862 177.145 176.300 -0.029 0.000 1.066 127 D CA 0.460 54.445 54.000 -0.024 0.000 0.861 127 D CB -0.911 39.872 40.800 -0.028 0.000 0.912 127 D HN 0.286 nan 8.370 nan 0.000 0.521 128 G N 0.235 109.017 108.800 -0.028 0.000 2.544 128 G HA2 0.370 4.330 3.960 0.001 0.000 0.242 128 G HA3 0.370 4.330 3.960 0.001 0.000 0.242 128 G C -0.050 174.829 174.900 -0.034 0.000 1.247 128 G CA -0.533 44.546 45.100 -0.035 0.000 0.840 128 G HN -0.014 nan 8.290 nan 0.000 0.578 129 R N -0.044 120.433 120.500 -0.038 0.000 2.604 129 R HA 0.409 4.750 4.340 0.001 0.000 0.281 129 R C -1.377 174.913 176.300 -0.015 0.000 1.020 129 R CA -0.772 55.311 56.100 -0.029 0.000 0.899 129 R CB 2.031 32.316 30.300 -0.025 0.000 1.205 129 R HN 0.319 nan 8.270 nan 0.000 0.450 130 V N 3.018 122.909 119.914 -0.038 0.000 2.357 130 V HA 0.308 4.429 4.120 0.001 0.000 0.284 130 V C 0.128 176.208 176.094 -0.023 0.000 1.018 130 V CA -0.900 61.380 62.300 -0.034 0.000 0.841 130 V CB 1.895 33.647 31.823 -0.118 0.000 0.991 130 V HN 0.396 nan 8.190 nan 0.000 0.437 131 V N 4.407 124.352 119.914 0.051 0.000 2.389 131 V HA 0.310 4.431 4.120 0.001 0.000 0.264 131 V C 0.566 176.639 176.094 -0.036 0.000 1.049 131 V CA 0.187 62.507 62.300 0.032 0.000 0.932 131 V CB 1.289 33.176 31.823 0.106 0.000 1.011 131 V HN 0.924 nan 8.190 nan 0.000 0.475 132 T N 5.405 119.928 114.554 -0.052 0.000 2.797 132 T HA 0.471 4.822 4.350 0.001 0.000 0.279 132 T C -0.523 174.162 174.700 -0.026 0.000 0.991 132 T CA -0.287 61.778 62.100 -0.060 0.000 0.979 132 T CB 0.495 69.307 68.868 -0.093 0.000 0.943 132 T HN 0.727 nan 8.240 nan 0.000 0.444 133 C N 4.402 123.677 119.300 -0.042 0.000 2.379 133 C HA 0.913 5.374 4.460 0.001 0.000 0.323 133 C C -0.150 174.836 174.990 -0.007 0.000 1.262 133 C CA -0.659 58.335 59.018 -0.040 0.000 1.581 133 C CB 0.715 28.389 27.740 -0.109 0.000 2.221 133 C HN 0.989 nan 8.230 nan 0.000 0.497 134 E N 0.403 120.617 120.200 0.024 0.000 2.390 134 E HA 0.516 4.867 4.350 0.001 0.000 0.280 134 E C -0.090 176.541 176.600 0.052 0.000 0.992 134 E CA -0.576 55.858 56.400 0.057 0.000 0.790 134 E CB 1.370 31.133 29.700 0.104 0.000 1.248 134 E HN 0.431 nan 8.360 nan 0.000 0.447 135 V N -0.989 118.962 119.914 0.060 0.000 3.379 135 V HA 0.421 4.541 4.120 0.001 0.000 0.249 135 V C 0.463 176.592 176.094 0.059 0.000 1.184 135 V CA 0.574 62.906 62.300 0.054 0.000 1.106 135 V CB 0.330 32.184 31.823 0.051 0.000 0.826 135 V HN 0.548 nan 8.190 nan 0.000 0.465 136 D N 1.203 121.649 120.400 0.076 0.000 2.313 136 D HA 0.575 5.216 4.640 0.001 0.000 0.239 136 D C 1.141 177.482 176.300 0.068 0.000 1.142 136 D CA 0.519 54.564 54.000 0.074 0.000 0.847 136 D CB 1.868 42.726 40.800 0.097 0.000 1.082 136 D HN 0.252 nan 8.370 nan 0.000 0.480 137 A N 3.989 126.836 122.820 0.045 0.000 2.067 137 A HA -0.189 4.131 4.320 0.001 0.000 0.219 137 A C 1.874 179.463 177.584 0.009 0.000 1.158 137 A CA 1.304 53.358 52.037 0.029 0.000 0.661 137 A CB -0.226 18.784 19.000 0.017 0.000 0.801 137 A HN 0.700 nan 8.150 nan 0.000 0.452 138 Q N -0.349 119.459 119.800 0.012 0.000 1.990 138 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 138 Q C -0.487 175.487 176.000 -0.043 0.000 0.980 138 Q CA 1.776 57.571 55.803 -0.013 0.000 0.832 138 Q CB -1.165 27.574 28.738 0.002 0.000 0.897 138 Q HN 0.462 nan 8.270 nan 0.000 0.427 139 P HA -0.119 nan 4.420 nan 0.000 0.215 139 P C -1.629 175.595 177.300 -0.127 0.000 1.157 139 P CA 1.693 64.728 63.100 -0.108 0.000 0.868 139 P CB -1.016 30.651 31.700 -0.055 0.000 0.788 140 P HA -0.152 nan 4.420 nan 0.000 0.218 140 P C 1.417 178.515 177.300 -0.336 0.000 1.148 140 P CA 1.420 64.476 63.100 -0.074 0.000 0.822 140 P CB -0.423 31.325 31.700 0.080 0.000 0.784 141 E N -0.634 119.428 120.200 -0.230 0.000 2.204 141 E HA -0.073 4.278 4.350 0.001 0.000 0.194 141 E C 2.084 178.516 176.600 -0.280 0.000 0.989 141 E CA 0.661 56.904 56.400 -0.260 0.000 0.824 141 E CB -0.889 28.719 29.700 -0.153 0.000 0.756 141 E HN 0.326 nan 8.360 nan 0.000 0.477 142 L N 0.017 121.096 121.223 -0.240 0.000 2.046 142 L HA -0.122 4.218 4.340 0.001 0.000 0.208 142 L C 2.297 178.996 176.870 -0.285 0.000 1.077 142 L CA 1.479 56.184 54.840 -0.224 0.000 0.747 142 L CB -0.475 41.467 42.059 -0.195 0.000 0.896 142 L HN 0.200 nan 8.230 nan 0.000 0.432 143 G N -1.220 107.346 108.800 -0.391 0.000 2.494 143 G HA2 -0.174 3.787 3.960 0.001 0.000 0.216 143 G HA3 -0.174 3.787 3.960 0.001 0.000 0.216 143 G C 1.646 175.922 174.900 -1.040 0.000 1.140 143 G CA 0.102 44.913 45.100 -0.481 0.000 0.801 143 G HN 0.200 nan 8.290 nan 0.000 0.536 144 R N 0.969 120.692 120.500 -1.294 0.000 2.113 144 R HA -0.125 4.215 4.340 0.001 0.000 0.244 144 R C -0.250 175.739 176.300 -0.519 0.000 1.142 144 R CA 1.900 57.263 56.100 -1.229 0.000 0.953 144 R CB -0.820 29.008 30.300 -0.787 0.000 0.860 144 R HN 0.288 nan 8.270 nan 0.000 0.438 145 P HA -0.152 nan 4.420 nan 0.000 0.216 145 P C 0.987 178.236 177.300 -0.084 0.000 1.150 145 P CA 1.345 64.349 63.100 -0.160 0.000 0.837 145 P CB -0.008 31.614 31.700 -0.130 0.000 0.786 146 L N -2.756 118.411 121.223 -0.093 0.000 2.109 146 L HA -0.072 4.268 4.340 0.001 0.000 0.207 146 L C 2.386 179.356 176.870 0.167 0.000 1.086 146 L CA 0.991 55.856 54.840 0.042 0.000 0.760 146 L CB -1.099 41.002 42.059 0.070 0.000 0.910 146 L HN 0.002 nan 8.230 nan 0.000 0.437 147 W N 0.898 122.170 121.300 -0.045 0.000 2.321 147 W HA -0.160 4.501 4.660 0.001 0.000 0.306 147 W C 2.703 179.186 176.519 -0.060 0.000 1.217 147 W CA 0.762 58.068 57.345 -0.065 0.000 1.257 147 W CB -1.182 28.239 29.460 -0.065 0.000 1.145 147 W HN 0.137 nan 8.180 nan 0.000 0.509 148 R N 0.093 120.687 120.500 0.157 0.000 2.075 148 R HA -0.172 4.168 4.340 0.001 0.000 0.232 148 R C 2.168 178.511 176.300 0.072 0.000 1.126 148 R CA 1.614 57.760 56.100 0.077 0.000 0.963 148 R CB -0.924 29.388 30.300 0.020 0.000 0.858 148 R HN 0.300 nan 8.270 nan 0.000 0.435 149 Q N 0.644 120.485 119.800 0.069 0.000 2.124 149 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 149 Q C 1.638 177.700 176.000 0.103 0.000 0.977 149 Q CA 1.652 57.502 55.803 0.078 0.000 0.850 149 Q CB -0.015 28.771 28.738 0.079 0.000 0.901 149 Q HN 0.368 nan 8.270 nan 0.000 0.429 150 A N 0.187 123.052 122.820 0.076 0.000 2.235 150 A HA -0.024 4.296 4.320 0.001 0.000 0.208 150 A C 0.038 177.632 177.584 0.017 0.000 1.172 150 A CA 0.701 52.734 52.037 -0.005 0.000 0.786 150 A CB -0.167 18.690 19.000 -0.239 0.000 0.804 150 A HN 0.597 nan 8.150 nan 0.000 0.479 151 E N -2.836 117.400 120.200 0.060 0.000 2.476 151 E HA -0.259 4.091 4.350 0.001 0.000 0.251 151 E C 0.546 177.182 176.600 0.059 0.000 1.130 151 E CA 0.559 57.004 56.400 0.075 0.000 0.736 151 E CB -1.767 27.979 29.700 0.077 0.000 1.298 151 E HN 0.783 nan 8.360 nan 0.000 0.400 152 A N -0.386 122.457 122.820 0.038 0.000 2.551 152 A HA 0.160 4.481 4.320 0.001 0.000 0.252 152 A C 1.524 179.111 177.584 0.006 0.000 1.199 152 A CA 0.259 52.294 52.037 -0.003 0.000 0.972 152 A CB 0.272 19.218 19.000 -0.090 0.000 1.153 152 A HN 0.258 nan 8.150 nan 0.000 0.559 153 E N -0.025 120.208 120.200 0.055 0.000 2.118 153 E HA -0.237 4.114 4.350 0.001 0.000 0.195 153 E C 1.173 177.736 176.600 -0.062 0.000 0.992 153 E CA 1.150 57.579 56.400 0.048 0.000 0.804 153 E CB -0.182 29.521 29.700 0.005 0.000 0.741 153 E HN 0.759 nan 8.360 nan 0.000 0.458 154 H N -0.253 118.841 119.070 0.041 0.000 2.524 154 H HA 0.022 4.578 4.556 0.001 0.000 0.282 154 H C 1.529 176.852 175.328 -0.008 0.000 1.016 154 H CA 0.775 56.836 56.048 0.021 0.000 1.270 154 H CB 0.318 30.089 29.762 0.015 0.000 1.394 154 H HN 0.124 nan 8.280 nan 0.000 0.568 155 K N 0.511 120.944 120.400 0.054 0.000 2.379 155 K HA 0.163 4.484 4.320 0.001 0.000 0.194 155 K C 0.342 176.896 176.600 -0.077 0.000 1.031 155 K CA 0.190 56.469 56.287 -0.013 0.000 1.037 155 K CB 0.801 33.276 32.500 -0.042 0.000 0.824 155 K HN 0.127 nan 8.250 nan 0.000 0.516 156 I N 1.915 122.413 120.570 -0.120 0.000 2.330 156 I HA 0.063 4.234 4.170 0.001 0.000 0.289 156 I C -0.587 175.467 176.117 -0.105 0.000 1.001 156 I CA -0.679 60.484 61.300 -0.227 0.000 1.193 156 I CB 1.133 38.788 38.000 -0.575 0.000 1.345 156 I HN -0.125 nan 8.210 nan 0.000 0.461 157 D N 7.650 128.008 120.400 -0.071 0.000 2.473 157 D HA 0.218 4.859 4.640 0.001 0.000 0.226 157 D C -0.914 175.391 176.300 0.008 0.000 1.089 157 D CA -0.540 53.459 54.000 -0.003 0.000 0.883 157 D CB 1.046 41.854 40.800 0.013 0.000 1.029 157 D HN 0.215 nan 8.370 nan 0.000 0.517 158 L N 4.573 125.830 121.223 0.056 0.000 2.281 158 L HA 0.410 4.751 4.340 0.001 0.000 0.285 158 L C -0.497 176.412 176.870 0.064 0.000 1.074 158 L CA -0.072 54.820 54.840 0.087 0.000 0.817 158 L CB 0.441 42.618 42.059 0.196 0.000 1.168 158 L HN 0.173 nan 8.230 nan 0.000 0.434 159 R N 6.807 127.333 120.500 0.044 0.000 2.310 159 R HA 0.352 4.693 4.340 0.001 0.000 0.316 159 R C -1.049 175.270 176.300 0.033 0.000 1.004 159 R CA -0.451 55.668 56.100 0.031 0.000 0.900 159 R CB 0.750 31.058 30.300 0.012 0.000 1.152 159 R HN 0.696 nan 8.270 nan 0.000 0.513 160 L N 5.007 126.253 121.223 0.039 0.000 2.358 160 L HA 0.252 4.593 4.340 0.001 0.000 0.274 160 L C 0.252 177.140 176.870 0.030 0.000 1.136 160 L CA 0.147 55.011 54.840 0.040 0.000 0.970 160 L CB -0.092 41.993 42.059 0.042 0.000 1.314 160 L HN 0.524 nan 8.230 nan 0.000 0.427 161 K N 2.313 122.728 120.400 0.024 0.000 2.642 161 K HA 0.557 4.877 4.320 0.001 0.000 0.290 161 K C -3.111 173.500 176.600 0.019 0.000 1.006 161 K CA -1.829 54.471 56.287 0.022 0.000 0.869 161 K CB 0.939 33.450 32.500 0.019 0.000 1.499 161 K HN -0.191 nan 8.250 nan 0.000 0.403 162 P HA -0.025 nan 4.420 nan 0.000 0.265 162 P C 0.217 177.526 177.300 0.016 0.000 1.193 162 P CA 0.256 63.380 63.100 0.039 0.000 0.765 162 P CB 0.898 32.634 31.700 0.059 0.000 0.823 163 A N 3.501 126.304 122.820 -0.027 0.000 1.948 163 A HA -0.215 4.105 4.320 0.001 0.000 0.220 163 A C 1.901 179.452 177.584 -0.056 0.000 1.177 163 A CA 1.596 53.539 52.037 -0.157 0.000 0.636 163 A CB -1.442 17.253 19.000 -0.508 0.000 0.815 163 A HN 0.563 nan 8.150 nan 0.000 0.449 164 L N 0.045 121.356 121.223 0.146 0.000 2.042 164 L HA -0.181 4.160 4.340 0.001 0.000 0.210 164 L C 2.257 179.168 176.870 0.069 0.000 1.076 164 L CA 2.357 57.307 54.840 0.184 0.000 0.749 164 L CB -0.578 41.605 42.059 0.206 0.000 0.893 164 L HN 0.526 nan 8.230 nan 0.000 0.432 165 E N -1.408 118.820 120.200 0.047 0.000 2.077 165 E HA -0.211 4.140 4.350 0.001 0.000 0.193 165 E C 1.966 178.571 176.600 0.008 0.000 0.989 165 E CA 1.813 58.228 56.400 0.025 0.000 0.800 165 E CB -0.192 29.522 29.700 0.023 0.000 0.746 165 E HN 0.527 nan 8.360 nan 0.000 0.452 166 T N 1.582 116.130 114.554 -0.009 0.000 2.737 166 T HA -0.097 4.254 4.350 0.001 0.000 0.265 166 T C 2.007 176.685 174.700 -0.036 0.000 1.038 166 T CA 0.718 62.804 62.100 -0.024 0.000 1.144 166 T CB -0.199 68.642 68.868 -0.045 0.000 0.866 166 T HN 0.066 nan 8.240 nan 0.000 0.434 167 L N 1.044 122.233 121.223 -0.056 0.000 2.013 167 L HA -0.176 4.164 4.340 0.001 0.000 0.212 167 L C 2.511 179.368 176.870 -0.021 0.000 1.073 167 L CA 1.372 56.175 54.840 -0.062 0.000 0.753 167 L CB -0.668 41.365 42.059 -0.044 0.000 0.890 167 L HN 0.174 nan 8.230 nan 0.000 0.432 168 D N -0.232 120.170 120.400 0.002 0.000 2.144 168 D HA -0.166 4.475 4.640 0.001 0.000 0.199 168 D C 2.155 178.463 176.300 0.012 0.000 0.984 168 D CA 1.046 55.052 54.000 0.010 0.000 0.834 168 D CB -0.037 40.773 40.800 0.016 0.000 0.955 168 D HN 0.416 nan 8.370 nan 0.000 0.465 169 E N 0.164 120.372 120.200 0.013 0.000 2.047 169 E HA -0.093 4.257 4.350 0.001 0.000 0.191 169 E C 2.377 178.995 176.600 0.030 0.000 0.987 169 E CA 0.386 56.798 56.400 0.020 0.000 0.799 169 E CB -0.062 29.650 29.700 0.019 0.000 0.752 169 E HN 0.231 nan 8.360 nan 0.000 0.449 170 L N 0.611 121.855 121.223 0.035 0.000 2.042 170 L HA -0.233 4.107 4.340 0.001 0.000 0.210 170 L C 2.434 179.346 176.870 0.070 0.000 1.076 170 L CA 0.993 55.878 54.840 0.074 0.000 0.749 170 L CB -0.317 41.792 42.059 0.084 0.000 0.893 170 L HN 0.176 nan 8.230 nan 0.000 0.432 171 L N -0.832 120.415 121.223 0.039 0.000 2.072 171 L HA -0.110 4.230 4.340 0.001 0.000 0.205 171 L C 2.769 179.656 176.870 0.028 0.000 1.079 171 L CA 0.971 55.831 54.840 0.033 0.000 0.752 171 L CB -0.565 41.503 42.059 0.016 0.000 0.906 171 L HN 0.202 nan 8.230 nan 0.000 0.436 172 A N -0.135 122.700 122.820 0.024 0.000 2.015 172 A HA -0.056 4.265 4.320 0.001 0.000 0.219 172 A C 2.310 179.907 177.584 0.021 0.000 1.163 172 A CA 1.344 53.393 52.037 0.020 0.000 0.646 172 A CB -0.527 18.483 19.000 0.017 0.000 0.806 172 A HN 0.373 nan 8.150 nan 0.000 0.448 173 A N -1.508 121.329 122.820 0.028 0.000 2.235 173 A HA 0.390 4.711 4.320 0.001 0.000 0.208 173 A C 1.754 179.354 177.584 0.025 0.000 1.172 173 A CA 1.174 53.227 52.037 0.027 0.000 0.786 173 A CB -1.010 18.010 19.000 0.034 0.000 0.804 173 A HN 1.850 nan 8.150 nan 0.000 0.479 174 G N -0.612 108.205 108.800 0.028 0.000 2.137 174 G HA2 -0.253 3.708 3.960 0.001 0.000 0.237 174 G HA3 -0.253 3.708 3.960 0.001 0.000 0.237 174 G C 0.237 175.155 174.900 0.031 0.000 1.002 174 G CA 0.475 45.590 45.100 0.024 0.000 0.702 174 G HN 0.627 nan 8.290 nan 0.000 0.515 175 E N 0.198 120.431 120.200 0.055 0.000 2.445 175 E HA 0.452 4.802 4.350 0.001 0.000 0.189 175 E C 1.639 178.307 176.600 0.113 0.000 1.069 175 E CA 0.143 56.590 56.400 0.078 0.000 0.871 175 E CB 0.234 30.013 29.700 0.133 0.000 0.991 175 E HN 0.821 nan 8.360 nan 0.000 0.481 176 A N 0.596 123.462 122.820 0.077 0.000 2.587 176 A HA 0.254 4.575 4.320 0.001 0.000 0.235 176 A C 1.424 179.046 177.584 0.062 0.000 1.044 176 A CA 0.859 52.936 52.037 0.067 0.000 0.754 176 A CB -0.323 18.698 19.000 0.035 0.000 0.968 176 A HN 0.418 nan 8.150 nan 0.000 0.509 177 G N 1.364 110.208 108.800 0.073 0.000 2.179 177 G HA2 -0.253 3.708 3.960 0.001 0.000 0.257 177 G HA3 -0.253 3.708 3.960 0.001 0.000 0.257 177 G C 0.756 175.679 174.900 0.039 0.000 1.010 177 G CA 1.519 46.650 45.100 0.052 0.000 0.736 177 G HN 2.188 nan 8.290 nan 0.000 0.513 178 T N -3.346 111.237 114.554 0.048 0.000 2.971 178 T HA 0.532 4.883 4.350 0.001 0.000 0.252 178 T C 0.790 175.383 174.700 -0.178 0.000 1.022 178 T CA -0.089 61.963 62.100 -0.080 0.000 0.980 178 T CB 0.256 69.023 68.868 -0.168 0.000 1.044 178 T HN 0.214 nan 8.240 nan 0.000 0.501 179 F N 2.439 122.375 119.950 -0.023 0.000 2.375 179 F HA 0.441 4.969 4.527 0.001 0.000 0.333 179 F C 1.156 176.944 175.800 -0.021 0.000 1.104 179 F CA -0.793 57.191 58.000 -0.027 0.000 1.149 179 F CB 1.208 40.186 39.000 -0.036 0.000 1.190 179 F HN -0.039 nan 8.300 nan 0.000 0.533 180 D N 0.823 121.313 120.400 0.149 0.000 2.324 180 D HA 0.107 4.747 4.640 0.001 0.000 0.212 180 D C -0.171 176.186 176.300 0.094 0.000 0.984 180 D CA 1.036 55.089 54.000 0.088 0.000 0.885 180 D CB 0.723 41.549 40.800 0.043 0.000 0.996 180 D HN 0.070 nan 8.370 nan 0.000 0.505 181 V N 0.466 120.447 119.914 0.113 0.000 2.808 181 V HA 0.688 4.809 4.120 0.001 0.000 0.308 181 V C -0.993 175.124 176.094 0.037 0.000 1.099 181 V CA -1.047 61.291 62.300 0.063 0.000 0.920 181 V CB 2.162 34.013 31.823 0.046 0.000 1.014 181 V HN 0.118 nan 8.190 nan 0.000 0.425 182 A N 3.693 126.500 122.820 -0.022 0.000 2.374 182 A HA 0.890 5.210 4.320 0.001 0.000 0.305 182 A C -1.251 176.294 177.584 -0.065 0.000 1.053 182 A CA -0.556 51.431 52.037 -0.083 0.000 0.726 182 A CB 1.888 20.806 19.000 -0.137 0.000 1.229 182 A HN 0.713 nan 8.150 nan 0.000 0.431 183 V N 2.942 122.816 119.914 -0.067 0.000 2.409 183 V HA 0.370 4.491 4.120 0.001 0.000 0.291 183 V C -0.370 175.695 176.094 -0.049 0.000 1.020 183 V CA -0.486 61.790 62.300 -0.040 0.000 0.848 183 V CB 1.608 33.418 31.823 -0.022 0.000 0.990 183 V HN 0.633 nan 8.190 nan 0.000 0.430 184 V N 3.982 123.887 119.914 -0.016 0.000 2.259 184 V HA 0.404 4.525 4.120 0.001 0.000 0.267 184 V C -0.049 176.062 176.094 0.029 0.000 1.051 184 V CA -0.021 62.281 62.300 0.003 0.000 0.830 184 V CB 0.993 32.857 31.823 0.069 0.000 1.080 184 V HN 0.945 nan 8.190 nan 0.000 0.467 185 D N 3.020 123.427 120.400 0.012 0.000 2.992 185 D HA 0.536 5.177 4.640 0.001 0.000 0.372 185 D C 0.425 176.747 176.300 0.036 0.000 1.374 185 D CA 0.285 54.310 54.000 0.042 0.000 0.769 185 D CB 0.941 41.773 40.800 0.054 0.000 1.215 185 D HN 0.519 nan 8.370 nan 0.000 0.473 186 A N -0.050 122.794 122.820 0.041 0.000 3.778 186 A HA 0.467 4.788 4.320 0.001 0.000 0.156 186 A C 0.159 177.811 177.584 0.114 0.000 1.681 186 A CA -0.345 51.726 52.037 0.057 0.000 1.240 186 A CB -0.073 18.918 19.000 -0.015 0.000 1.750 186 A HN 0.326 nan 8.150 nan 0.000 0.675 187 D N -0.409 120.092 120.400 0.169 0.000 2.362 187 D HA 0.125 4.766 4.640 0.001 0.000 0.242 187 D C -0.087 176.235 176.300 0.037 0.000 1.132 187 D CA -0.353 53.709 54.000 0.103 0.000 0.907 187 D CB 0.925 41.782 40.800 0.096 0.000 1.195 187 D HN 0.245 nan 8.370 nan 0.000 0.429 188 K N 1.544 121.883 120.400 -0.102 0.000 2.243 188 K HA -0.052 4.268 4.320 0.001 0.000 0.201 188 K C 1.762 178.218 176.600 -0.240 0.000 1.051 188 K CA 0.659 56.791 56.287 -0.258 0.000 0.970 188 K CB -0.162 31.994 32.500 -0.573 0.000 0.755 188 K HN 0.454 nan 8.250 nan 0.000 0.465 189 E N 1.066 121.159 120.200 -0.177 0.000 2.097 189 E HA -0.138 4.213 4.350 0.001 0.000 0.196 189 E C 1.091 177.547 176.600 -0.241 0.000 1.000 189 E CA 1.122 57.420 56.400 -0.171 0.000 0.804 189 E CB -0.067 29.570 29.700 -0.105 0.000 0.740 189 E HN 0.232 nan 8.360 nan 0.000 0.454 190 N N -0.291 118.191 118.700 -0.363 0.000 2.235 190 N HA 0.016 4.757 4.740 0.001 0.000 0.209 190 N C 1.153 176.091 175.510 -0.952 0.000 1.122 190 N CA 0.496 53.145 53.050 -0.668 0.000 0.845 190 N CB 0.254 38.230 38.487 -0.852 0.000 1.004 190 N HN 0.359 nan 8.380 nan 0.000 0.499 191 C N -0.933 118.059 119.300 -0.513 0.000 2.422 191 C HA 0.046 4.507 4.460 0.001 0.000 0.279 191 C C 2.702 177.605 174.990 -0.145 0.000 1.305 191 C CA 0.255 59.123 59.018 -0.250 0.000 1.757 191 C CB -1.054 26.620 27.740 -0.110 0.000 1.962 191 C HN 0.192 nan 8.230 nan 0.000 0.499 192 S N 1.719 117.313 115.700 -0.176 0.000 2.356 192 S HA 0.007 4.478 4.470 0.001 0.000 0.223 192 S C 2.436 177.027 174.600 -0.015 0.000 1.032 192 S CA 1.604 59.761 58.200 -0.071 0.000 1.005 192 S CB -0.686 62.458 63.200 -0.093 0.000 0.867 192 S HN 0.917 nan 8.310 nan 0.000 0.449 193 A N 0.840 123.584 122.820 -0.126 0.000 1.940 193 A HA -0.122 4.198 4.320 0.001 0.000 0.219 193 A C 1.912 179.526 177.584 0.050 0.000 1.176 193 A CA 1.521 53.514 52.037 -0.073 0.000 0.631 193 A CB -0.899 18.014 19.000 -0.144 0.000 0.814 193 A HN 0.518 nan 8.150 nan 0.000 0.446 194 Y N -1.670 118.630 120.300 0.000 0.000 2.145 194 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 194 Y C 2.323 178.219 175.900 -0.007 0.000 1.145 194 Y CA 0.666 58.756 58.100 -0.017 0.000 1.148 194 Y CB -1.599 36.849 38.460 -0.019 0.000 0.981 194 Y HN 0.529 nan 8.280 nan 0.000 0.507 195 Y N 1.402 121.752 120.300 0.083 0.000 2.114 195 Y HA -0.255 4.296 4.550 0.001 0.000 0.282 195 Y C 2.224 178.121 175.900 -0.006 0.000 1.165 195 Y CA 2.076 60.183 58.100 0.011 0.000 1.148 195 Y CB -0.198 38.248 38.460 -0.022 0.000 0.972 195 Y HN 0.038 nan 8.280 nan 0.000 0.504 196 E N 0.403 120.606 120.200 0.006 0.000 2.077 196 E HA -0.202 4.149 4.350 0.001 0.000 0.193 196 E C 2.315 178.838 176.600 -0.129 0.000 0.989 196 E CA 1.539 57.886 56.400 -0.088 0.000 0.800 196 E CB -0.355 29.360 29.700 0.025 0.000 0.746 196 E HN 0.566 nan 8.360 nan 0.000 0.452 197 R N 0.008 120.470 120.500 -0.063 0.000 2.075 197 R HA -0.040 4.301 4.340 0.001 0.000 0.232 197 R C 2.658 178.885 176.300 -0.122 0.000 1.126 197 R CA 1.377 57.440 56.100 -0.062 0.000 0.963 197 R CB -0.480 29.814 30.300 -0.010 0.000 0.858 197 R HN 0.164 nan 8.270 nan 0.000 0.435 198 C N 0.583 119.790 119.300 -0.155 0.000 2.429 198 C HA -0.076 4.385 4.460 0.001 0.000 0.277 198 C C 2.509 177.370 174.990 -0.214 0.000 1.262 198 C CA 0.247 59.142 59.018 -0.205 0.000 1.733 198 C CB -0.854 26.773 27.740 -0.189 0.000 2.010 198 C HN 0.431 nan 8.230 nan 0.000 0.483 199 L N 0.948 121.985 121.223 -0.311 0.000 2.042 199 L HA -0.198 4.143 4.340 0.001 0.000 0.210 199 L C 2.578 179.358 176.870 -0.149 0.000 1.076 199 L CA 1.947 56.611 54.840 -0.294 0.000 0.749 199 L CB -0.901 40.877 42.059 -0.469 0.000 0.893 199 L HN 0.432 nan 8.230 nan 0.000 0.432 200 Q N -1.116 118.612 119.800 -0.121 0.000 2.172 200 Q HA -0.150 4.190 4.340 0.001 0.000 0.200 200 Q C 2.193 178.185 176.000 -0.014 0.000 0.964 200 Q CA 1.322 57.092 55.803 -0.055 0.000 0.855 200 Q CB -0.069 28.644 28.738 -0.042 0.000 0.918 200 Q HN 0.584 nan 8.270 nan 0.000 0.444 201 L N 0.455 121.663 121.223 -0.025 0.000 2.291 201 L HA -0.005 4.335 4.340 0.001 0.000 0.214 201 L C 0.616 177.583 176.870 0.163 0.000 1.120 201 L CA 0.087 54.967 54.840 0.068 0.000 0.799 201 L CB -0.012 41.999 42.059 -0.079 0.000 0.925 201 L HN 0.179 nan 8.230 nan 0.000 0.446 202 L N 0.776 122.035 121.223 0.059 0.000 2.397 202 L HA 0.144 4.485 4.340 0.001 0.000 0.271 202 L C 0.836 177.744 176.870 0.064 0.000 1.148 202 L CA -0.309 54.582 54.840 0.084 0.000 0.825 202 L CB 0.574 42.642 42.059 0.015 0.000 1.117 202 L HN 0.237 nan 8.230 nan 0.000 0.456 203 R N 2.726 123.267 120.500 0.069 0.000 2.738 203 R HA 0.277 4.618 4.340 0.001 0.000 0.268 203 R C -2.526 173.800 176.300 0.044 0.000 1.062 203 R CA -1.520 54.607 56.100 0.044 0.000 1.158 203 R CB -0.560 29.760 30.300 0.033 0.000 1.046 203 R HN 0.240 nan 8.270 nan 0.000 0.493 204 P HA -0.007 nan 4.420 nan 0.000 0.264 204 P C 0.416 177.757 177.300 0.069 0.000 1.183 204 P CA 1.484 64.619 63.100 0.058 0.000 0.763 204 P CB 0.707 32.439 31.700 0.054 0.000 0.807 205 G N 1.752 110.610 108.800 0.095 0.000 2.176 205 G HA2 -0.170 3.791 3.960 0.001 0.000 0.253 205 G HA3 -0.170 3.791 3.960 0.001 0.000 0.253 205 G C 0.639 175.598 174.900 0.099 0.000 0.979 205 G CA -0.167 44.996 45.100 0.106 0.000 0.641 205 G HN 0.888 nan 8.290 nan 0.000 0.530 206 G N -0.559 108.289 108.800 0.079 0.000 2.606 206 G HA2 0.565 4.526 3.960 0.001 0.000 0.252 206 G HA3 0.565 4.526 3.960 0.001 0.000 0.252 206 G C -0.091 174.858 174.900 0.082 0.000 1.206 206 G CA -0.445 44.700 45.100 0.075 0.000 0.861 206 G HN 0.701 nan 8.290 nan 0.000 0.561 207 I N 0.336 120.948 120.570 0.069 0.000 2.389 207 I HA 0.303 4.474 4.170 0.001 0.000 0.288 207 I C -0.494 175.590 176.117 -0.056 0.000 0.999 207 I CA -0.405 60.913 61.300 0.030 0.000 1.129 207 I CB 1.973 40.037 38.000 0.106 0.000 1.288 207 I HN 0.157 nan 8.210 nan 0.000 0.444 208 L N 6.612 127.751 121.223 -0.141 0.000 2.294 208 L HA 0.735 5.075 4.340 0.001 0.000 0.283 208 L C -0.204 176.595 176.870 -0.117 0.000 1.015 208 L CA -0.321 54.452 54.840 -0.112 0.000 0.831 208 L CB 1.067 43.058 42.059 -0.113 0.000 1.217 208 L HN 0.734 nan 8.230 nan 0.000 0.420 209 A N 5.225 128.003 122.820 -0.070 0.000 2.304 209 A HA 0.725 5.045 4.320 0.001 0.000 0.323 209 A C -0.920 176.658 177.584 -0.009 0.000 1.195 209 A CA -0.468 51.537 52.037 -0.054 0.000 0.826 209 A CB 1.363 20.345 19.000 -0.030 0.000 1.184 209 A HN 0.444 nan 8.150 nan 0.000 0.496 210 V N 3.795 123.707 119.914 -0.003 0.000 2.448 210 V HA 0.412 4.533 4.120 0.001 0.000 0.295 210 V C -0.251 175.856 176.094 0.022 0.000 1.025 210 V CA -0.400 61.912 62.300 0.019 0.000 0.859 210 V CB 1.045 32.875 31.823 0.011 0.000 0.988 210 V HN 0.807 nan 8.190 nan 0.000 0.431 211 L N 4.428 125.676 121.223 0.042 0.000 2.387 211 L HA 0.618 4.959 4.340 0.001 0.000 0.266 211 L C 0.943 177.867 176.870 0.090 0.000 1.059 211 L CA -0.324 54.554 54.840 0.064 0.000 0.801 211 L CB 0.772 42.877 42.059 0.075 0.000 1.223 211 L HN 0.621 nan 8.230 nan 0.000 0.456 212 R N -0.201 120.369 120.500 0.117 0.000 3.333 212 R HA -0.149 4.192 4.340 0.001 0.000 0.256 212 R C 0.641 177.070 176.300 0.214 0.000 1.010 212 R CA 0.591 56.810 56.100 0.199 0.000 0.680 212 R CB -2.133 28.359 30.300 0.321 0.000 1.102 212 R HN 0.587 nan 8.270 nan 0.000 0.440 213 V N -3.459 116.522 119.914 0.112 0.000 3.541 213 V HA 0.054 4.174 4.120 0.001 0.000 0.267 213 V C 1.548 177.694 176.094 0.087 0.000 1.213 213 V CA 0.977 63.314 62.300 0.061 0.000 1.149 213 V CB -0.082 31.745 31.823 0.007 0.000 0.822 213 V HN 0.411 nan 8.190 nan 0.000 0.462 214 L N -1.779 119.522 121.223 0.130 0.000 2.590 214 L HA 0.306 4.647 4.340 0.001 0.000 0.227 214 L C 1.232 178.230 176.870 0.214 0.000 1.099 214 L CA 0.040 54.952 54.840 0.120 0.000 0.872 214 L CB -0.111 41.986 42.059 0.063 0.000 1.088 214 L HN 0.483 nan 8.230 nan 0.000 0.479 215 W N 3.062 124.344 121.300 -0.031 0.000 6.486 215 W HA -0.306 4.355 4.660 0.001 0.000 0.411 215 W C -0.020 176.480 176.519 -0.032 0.000 1.595 215 W CA -0.098 57.228 57.345 -0.031 0.000 1.075 215 W CB -0.545 28.896 29.460 -0.031 0.000 2.798 215 W HN 0.417 nan 8.180 nan 0.000 1.534 216 R N -1.025 119.423 120.500 -0.087 0.000 3.627 216 R HA -0.235 4.106 4.340 0.001 0.000 0.281 216 R C 1.217 177.485 176.300 -0.053 0.000 1.140 216 R CA 2.155 58.179 56.100 -0.125 0.000 0.761 216 R CB -2.208 27.949 30.300 -0.239 0.000 1.181 216 R HN 1.267 nan 8.270 nan 0.000 0.472 217 G N -0.817 107.988 108.800 0.010 0.000 2.179 217 G HA2 -0.408 3.553 3.960 0.001 0.000 0.260 217 G HA3 -0.408 3.553 3.960 0.001 0.000 0.260 217 G C 0.947 175.872 174.900 0.042 0.000 0.977 217 G CA 0.743 45.854 45.100 0.019 0.000 0.641 217 G HN 0.461 nan 8.290 nan 0.000 0.533 218 K N 0.365 120.812 120.400 0.077 0.000 2.362 218 K HA 0.115 4.435 4.320 0.001 0.000 0.200 218 K C 2.651 179.319 176.600 0.114 0.000 1.046 218 K CA 1.343 57.696 56.287 0.110 0.000 0.952 218 K CB -0.120 32.488 32.500 0.180 0.000 0.753 218 K HN 0.808 nan 8.250 nan 0.000 0.466 219 V N -0.923 119.061 119.914 0.117 0.000 2.568 219 V HA -0.215 3.905 4.120 0.001 0.000 0.253 219 V C 1.826 177.939 176.094 0.032 0.000 1.072 219 V CA 1.413 63.750 62.300 0.063 0.000 1.084 219 V CB -0.810 31.044 31.823 0.052 0.000 0.676 219 V HN 0.193 nan 8.190 nan 0.000 0.469 220 L N -0.624 120.618 121.223 0.031 0.000 2.083 220 L HA -0.032 4.309 4.340 0.001 0.000 0.209 220 L C 1.850 178.728 176.870 0.013 0.000 1.083 220 L CA 1.816 56.666 54.840 0.017 0.000 0.752 220 L CB -0.195 41.872 42.059 0.013 0.000 0.899 220 L HN 0.468 nan 8.230 nan 0.000 0.433 221 Q N -0.706 119.106 119.800 0.019 0.000 3.345 221 Q HA 0.241 4.582 4.340 0.001 0.000 0.204 221 Q C -2.518 173.496 176.000 0.024 0.000 0.847 221 Q CA -1.530 54.281 55.803 0.015 0.000 0.780 221 Q CB 1.576 30.320 28.738 0.010 0.000 1.426 221 Q HN -0.102 nan 8.270 nan 0.000 0.460 222 P HA 0.086 nan 4.420 nan 0.000 0.263 222 P C -2.440 174.877 177.300 0.029 0.000 1.195 222 P CA -0.698 62.425 63.100 0.039 0.000 0.762 222 P CB 0.061 31.773 31.700 0.019 0.000 0.799 223 P HA -0.030 nan 4.420 nan 0.000 0.266 223 P C 0.075 177.386 177.300 0.018 0.000 1.193 223 P CA 0.118 63.234 63.100 0.025 0.000 0.770 223 P CB 0.399 32.118 31.700 0.031 0.000 0.836 224 K N 1.938 122.345 120.400 0.010 0.000 2.484 224 K HA 0.167 4.487 4.320 0.001 0.000 0.280 224 K C 1.181 177.785 176.600 0.007 0.000 1.013 224 K CA 0.969 57.259 56.287 0.005 0.000 1.029 224 K CB -0.642 31.859 32.500 0.002 0.000 0.902 224 K HN 0.766 nan 8.250 nan 0.000 0.481 225 G N 3.255 112.056 108.800 0.002 0.000 2.184 225 G HA2 -0.253 3.708 3.960 0.001 0.000 0.264 225 G HA3 -0.253 3.708 3.960 0.001 0.000 0.264 225 G C -0.102 174.803 174.900 0.009 0.000 0.975 225 G CA 0.412 45.514 45.100 0.002 0.000 0.642 225 G HN 0.780 nan 8.290 nan 0.000 0.536 226 D N 0.974 121.384 120.400 0.017 0.000 2.483 226 D HA 0.434 5.075 4.640 0.001 0.000 0.220 226 D C 1.760 178.066 176.300 0.010 0.000 1.173 226 D CA 0.091 54.113 54.000 0.036 0.000 0.964 226 D CB 0.715 41.556 40.800 0.068 0.000 1.046 226 D HN 0.054 nan 8.370 nan 0.000 0.517 227 V N 3.977 123.888 119.914 -0.005 0.000 2.287 227 V HA -0.297 3.824 4.120 0.001 0.000 0.248 227 V C 2.513 178.553 176.094 -0.091 0.000 1.053 227 V CA 2.222 64.496 62.300 -0.043 0.000 1.027 227 V CB -0.724 31.076 31.823 -0.038 0.000 0.646 227 V HN 0.640 nan 8.190 nan 0.000 0.447 228 A N -0.038 122.735 122.820 -0.079 0.000 1.883 228 A HA -0.167 4.154 4.320 0.001 0.000 0.217 228 A C 2.440 179.763 177.584 -0.434 0.000 1.186 228 A CA 2.386 54.283 52.037 -0.234 0.000 0.624 228 A CB -0.933 18.032 19.000 -0.058 0.000 0.822 228 A HN 0.600 nan 8.150 nan 0.000 0.444 229 A N -0.199 122.505 122.820 -0.194 0.000 1.902 229 A HA -0.181 4.139 4.320 0.001 0.000 0.217 229 A C 1.896 179.393 177.584 -0.144 0.000 1.181 229 A CA 1.725 53.679 52.037 -0.138 0.000 0.623 229 A CB -0.597 18.503 19.000 0.166 0.000 0.818 229 A HN 0.657 nan 8.150 nan 0.000 0.443 230 E N -0.866 119.272 120.200 -0.104 0.000 2.110 230 E HA -0.182 4.169 4.350 0.001 0.000 0.193 230 E C 2.040 178.555 176.600 -0.140 0.000 0.988 230 E CA 1.245 57.588 56.400 -0.095 0.000 0.804 230 E CB -0.413 29.247 29.700 -0.068 0.000 0.745 230 E HN 0.672 nan 8.360 nan 0.000 0.458 231 C N 0.356 119.541 119.300 -0.192 0.000 2.446 231 C HA -0.090 4.371 4.460 0.001 0.000 0.277 231 C C 2.751 177.592 174.990 -0.248 0.000 1.275 231 C CA 0.340 59.228 59.018 -0.216 0.000 1.727 231 C CB -0.629 26.967 27.740 -0.241 0.000 2.010 231 C HN 0.265 nan 8.230 nan 0.000 0.486 232 V N 1.006 120.717 119.914 -0.338 0.000 2.295 232 V HA -0.240 3.881 4.120 0.001 0.000 0.246 232 V C 2.637 178.621 176.094 -0.183 0.000 1.049 232 V CA 2.213 64.329 62.300 -0.308 0.000 1.024 232 V CB -0.810 30.757 31.823 -0.427 0.000 0.648 232 V HN 0.508 nan 8.190 nan 0.000 0.447 233 R N 0.464 120.878 120.500 -0.144 0.000 2.096 233 R HA -0.229 4.112 4.340 0.001 0.000 0.240 233 R C 2.173 178.412 176.300 -0.101 0.000 1.139 233 R CA 2.494 58.538 56.100 -0.093 0.000 0.952 233 R CB -0.472 29.790 30.300 -0.063 0.000 0.854 233 R HN 0.684 nan 8.270 nan 0.000 0.436 234 N N 0.150 118.783 118.700 -0.113 0.000 2.069 234 N HA -0.204 4.536 4.740 0.001 0.000 0.191 234 N C 1.754 177.186 175.510 -0.131 0.000 1.031 234 N CA 1.125 54.110 53.050 -0.108 0.000 0.852 234 N CB -0.161 38.263 38.487 -0.105 0.000 1.018 234 N HN 0.112 nan 8.380 nan 0.000 0.423 235 L N 1.822 122.947 121.223 -0.163 0.000 2.046 235 L HA -0.091 4.250 4.340 0.001 0.000 0.208 235 L C 1.506 178.237 176.870 -0.232 0.000 1.077 235 L CA 1.667 56.379 54.840 -0.214 0.000 0.747 235 L CB -0.764 41.162 42.059 -0.221 0.000 0.896 235 L HN 0.119 nan 8.230 nan 0.000 0.432 236 N N -0.086 118.511 118.700 -0.172 0.000 2.104 236 N HA -0.180 4.561 4.740 0.001 0.000 0.190 236 N C 1.726 177.160 175.510 -0.125 0.000 1.024 236 N CA 1.379 54.344 53.050 -0.142 0.000 0.853 236 N CB -0.237 38.195 38.487 -0.093 0.000 1.008 236 N HN 0.421 nan 8.380 nan 0.000 0.424 237 E N 0.692 120.828 120.200 -0.107 0.000 2.077 237 E HA -0.142 4.209 4.350 0.001 0.000 0.193 237 E C 1.975 178.518 176.600 -0.094 0.000 0.989 237 E CA 0.493 56.843 56.400 -0.083 0.000 0.800 237 E CB -0.179 29.482 29.700 -0.066 0.000 0.746 237 E HN 0.266 nan 8.360 nan 0.000 0.452 238 R N 1.049 121.472 120.500 -0.128 0.000 2.080 238 R HA -0.090 4.250 4.340 0.001 0.000 0.236 238 R C 2.421 178.627 176.300 -0.158 0.000 1.137 238 R CA 1.060 57.081 56.100 -0.131 0.000 0.943 238 R CB -0.676 29.530 30.300 -0.157 0.000 0.846 238 R HN 0.213 nan 8.270 nan 0.000 0.431 239 I N 0.300 120.706 120.570 -0.273 0.000 2.226 239 I HA -0.276 3.895 4.170 0.001 0.000 0.245 239 I C 2.825 178.882 176.117 -0.100 0.000 1.100 239 I CA 1.198 62.341 61.300 -0.262 0.000 1.374 239 I CB -0.400 37.380 38.000 -0.367 0.000 1.057 239 I HN 0.227 nan 8.210 nan 0.000 0.413 240 R N 1.382 121.831 120.500 -0.086 0.000 2.119 240 R HA -0.194 4.147 4.340 0.001 0.000 0.246 240 R C 2.232 178.525 176.300 -0.011 0.000 1.146 240 R CA 1.735 57.813 56.100 -0.037 0.000 0.962 240 R CB -0.101 30.177 30.300 -0.036 0.000 0.863 240 R HN 0.321 nan 8.270 nan 0.000 0.442 241 R N -0.184 120.306 120.500 -0.016 0.000 2.297 241 R HA 0.020 4.361 4.340 0.001 0.000 0.197 241 R C -0.022 176.293 176.300 0.025 0.000 0.943 241 R CA 0.031 56.133 56.100 0.004 0.000 1.038 241 R CB 0.032 30.330 30.300 -0.003 0.000 0.957 241 R HN 0.135 nan 8.270 nan 0.000 0.484 242 D N 1.315 121.735 120.400 0.033 0.000 2.338 242 D HA -0.020 4.621 4.640 0.001 0.000 0.255 242 D C 1.273 177.624 176.300 0.085 0.000 1.237 242 D CA -0.107 53.936 54.000 0.071 0.000 0.883 242 D CB 1.529 42.401 40.800 0.119 0.000 1.087 242 D HN -0.045 nan 8.370 nan 0.000 0.485 243 V N 2.495 122.455 119.914 0.077 0.000 3.380 243 V HA 0.024 4.145 4.120 0.001 0.000 0.268 243 V C 1.722 177.877 176.094 0.101 0.000 1.168 243 V CA 0.703 63.053 62.300 0.084 0.000 1.156 243 V CB -0.519 31.341 31.823 0.063 0.000 0.785 243 V HN 0.351 nan 8.190 nan 0.000 0.487 244 R N 0.988 121.546 120.500 0.098 0.000 2.276 244 R HA 0.257 4.598 4.340 0.001 0.000 0.203 244 R C 0.485 176.851 176.300 0.110 0.000 1.017 244 R CA 0.900 57.054 56.100 0.091 0.000 1.010 244 R CB 0.304 30.641 30.300 0.063 0.000 0.900 244 R HN 0.681 nan 8.270 nan 0.000 0.469 245 V N -2.825 117.168 119.914 0.130 0.000 3.130 245 V HA 0.532 4.653 4.120 0.001 0.000 0.310 245 V C -1.074 175.147 176.094 0.212 0.000 1.158 245 V CA -1.633 60.727 62.300 0.099 0.000 1.029 245 V CB 1.501 33.348 31.823 0.041 0.000 1.057 245 V HN 0.138 nan 8.190 nan 0.000 0.436 246 Y N 1.817 122.217 120.300 0.166 0.000 2.429 246 Y HA 0.916 5.467 4.550 0.001 0.000 0.342 246 Y C -0.294 175.746 175.900 0.234 0.000 1.004 246 Y CA -1.313 56.896 58.100 0.183 0.000 1.075 246 Y CB 1.677 40.245 38.460 0.181 0.000 1.214 246 Y HN 0.919 nan 8.280 nan 0.000 0.455 247 I N -0.449 120.267 120.570 0.243 0.000 2.828 247 I HA 0.871 5.041 4.170 0.001 0.000 0.302 247 I C -1.150 175.054 176.117 0.145 0.000 1.101 247 I CA -0.942 60.408 61.300 0.083 0.000 1.031 247 I CB 2.725 40.732 38.000 0.011 0.000 1.231 247 I HN 0.565 nan 8.210 nan 0.000 0.427 248 S N 4.597 120.344 115.700 0.078 0.000 2.571 248 S HA 0.609 5.080 4.470 0.001 0.000 0.284 248 S C -0.934 173.686 174.600 0.035 0.000 1.128 248 S CA -0.572 57.690 58.200 0.104 0.000 0.970 248 S CB 1.955 65.271 63.200 0.193 0.000 1.039 248 S HN 0.621 nan 8.310 nan 0.000 0.485 249 L N 4.439 125.685 121.223 0.039 0.000 2.287 249 L HA 0.632 4.973 4.340 0.001 0.000 0.287 249 L C -1.504 175.392 176.870 0.044 0.000 1.022 249 L CA -0.594 54.261 54.840 0.024 0.000 0.814 249 L CB 0.609 42.676 42.059 0.014 0.000 1.217 249 L HN 0.551 nan 8.230 nan 0.000 0.420 250 L N 6.445 127.696 121.223 0.047 0.000 2.346 250 L HA 0.540 4.880 4.340 0.001 0.000 0.274 250 L C -2.104 174.801 176.870 0.059 0.000 1.007 250 L CA -1.726 53.152 54.840 0.064 0.000 0.818 250 L CB 2.129 44.236 42.059 0.080 0.000 1.284 250 L HN 0.463 nan 8.230 nan 0.000 0.424 251 P HA 0.262 nan 4.420 nan 0.000 0.225 251 P C -0.940 176.398 177.300 0.063 0.000 1.813 251 P CA 0.084 63.212 63.100 0.047 0.000 1.013 251 P CB 0.101 31.825 31.700 0.041 0.000 1.961 252 L N 0.510 121.776 121.223 0.072 0.000 2.354 252 L HA 0.605 4.946 4.340 0.001 0.000 0.269 252 L C 1.432 178.336 176.870 0.056 0.000 1.005 252 L CA -0.482 54.417 54.840 0.099 0.000 0.819 252 L CB 1.766 43.913 42.059 0.146 0.000 1.311 252 L HN 0.360 nan 8.230 nan 0.000 0.423 253 G N 1.728 110.553 108.800 0.041 0.000 2.660 253 G HA2 -0.408 3.553 3.960 0.001 0.000 0.321 253 G HA3 -0.408 3.553 3.960 0.001 0.000 0.321 253 G C 0.297 175.189 174.900 -0.014 0.000 1.246 253 G CA 0.871 45.981 45.100 0.017 0.000 1.000 253 G HN 0.793 nan 8.290 nan 0.000 0.550 254 D N 2.103 122.511 120.400 0.012 0.000 2.587 254 D HA 0.499 5.140 4.640 0.001 0.000 0.233 254 D C 0.692 177.021 176.300 0.049 0.000 1.213 254 D CA 1.715 55.723 54.000 0.014 0.000 0.827 254 D CB -0.657 40.152 40.800 0.014 0.000 1.006 254 D HN 1.865 nan 8.370 nan 0.000 0.490 255 G N 0.563 109.386 108.800 0.040 0.000 3.055 255 G HA2 -0.002 3.958 3.960 0.001 0.000 0.686 255 G HA3 -0.002 3.958 3.960 0.001 0.000 0.686 255 G C -1.406 173.524 174.900 0.050 0.000 1.087 255 G CA -0.524 44.602 45.100 0.044 0.000 0.779 255 G HN 0.351 nan 8.290 nan 0.000 0.599 256 L N 2.273 123.522 121.223 0.043 0.000 2.376 256 L HA 0.848 5.188 4.340 0.001 0.000 0.275 256 L C 0.286 177.162 176.870 0.010 0.000 0.987 256 L CA -0.399 54.462 54.840 0.035 0.000 0.828 256 L CB 2.210 44.300 42.059 0.052 0.000 1.249 256 L HN 0.666 nan 8.230 nan 0.000 0.409 257 T N 6.365 120.910 114.554 -0.015 0.000 2.767 257 T HA 0.573 4.924 4.350 0.001 0.000 0.284 257 T C -0.276 174.359 174.700 -0.109 0.000 0.973 257 T CA -0.184 61.884 62.100 -0.053 0.000 0.996 257 T CB 0.597 69.427 68.868 -0.064 0.000 0.927 257 T HN 0.439 nan 8.240 nan 0.000 0.456 258 L N 3.042 124.150 121.223 -0.192 0.000 2.298 258 L HA 0.698 5.039 4.340 0.001 0.000 0.284 258 L C 0.124 176.581 176.870 -0.689 0.000 1.013 258 L CA -0.980 53.592 54.840 -0.447 0.000 0.824 258 L CB 1.237 43.021 42.059 -0.458 0.000 1.221 258 L HN 0.647 nan 8.230 nan 0.000 0.418 259 A N 4.078 126.516 122.820 -0.638 0.000 2.291 259 A HA 0.772 5.093 4.320 0.001 0.000 0.311 259 A C -1.018 176.169 177.584 -0.663 0.000 1.224 259 A CA -0.340 51.389 52.037 -0.514 0.000 0.821 259 A CB 0.334 19.268 19.000 -0.110 0.000 1.172 259 A HN 0.481 nan 8.150 nan 0.000 0.494 260 F N 1.756 121.472 119.950 -0.390 0.000 2.415 260 F HA 0.417 4.945 4.527 0.001 0.000 0.348 260 F C 0.724 176.210 175.800 -0.523 0.000 1.119 260 F CA -0.492 57.167 58.000 -0.567 0.000 1.069 260 F CB 1.598 39.977 39.000 -1.034 0.000 1.124 260 F HN 0.562 nan 8.300 nan 0.000 0.472 261 K N 4.474 124.830 120.400 -0.073 0.000 2.297 261 K HA 0.431 4.752 4.320 0.001 0.000 0.286 261 K C -0.024 176.640 176.600 0.106 0.000 1.053 261 K CA -0.296 55.988 56.287 -0.004 0.000 0.940 261 K CB 0.552 33.050 32.500 -0.003 0.000 1.019 261 K HN 0.640 nan 8.250 nan 0.000 0.475 262 I N 0.000 120.668 120.570 0.164 0.000 2.984 262 I HA 0.000 4.171 4.170 0.001 0.000 0.288 262 I CA 0.000 61.431 61.300 0.219 0.000 1.566 262 I CB 0.000 38.130 38.000 0.217 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494