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 1qcd_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFKEVSPNSF LLDDSHALSQ LLKKSYRWYS PVFSPRNVPR FADVSSITES DATA SEQUENCE PETLKAIRDF LVQRYRAMSP APTHILGFDA RGFLFGPMIA VELEIPFVLM DATA SEQUENCE RKADKNAGLL IRSEPYEKEY KEAAPEVMTI RYGSIGKGSR VVLIDDVLAT DATA SEQUENCE GGTALSGLQL VEASDAVVVE MVSILSIPFL KAAEKIHSTA NSRYKDIKFI DATA SEQUENCE SLLSDDALTE ENCGDSKNYT GPRVLSCGDV LAEHPH 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.240 177.300 -0.100 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.757 31.700 0.095 0.000 0.726 3 F N 1.162 121.190 119.950 0.130 0.000 2.420 3 F HA 0.369 4.893 4.527 -0.005 0.000 0.352 3 F C 1.417 177.402 175.800 0.309 0.000 1.108 3 F CA -0.104 58.008 58.000 0.186 0.000 1.162 3 F CB 1.270 40.355 39.000 0.142 0.000 1.118 3 F HN 0.103 nan 8.300 nan 0.000 0.510 4 K N 1.919 122.575 120.400 0.427 0.000 2.164 4 K HA 0.407 4.725 4.320 -0.003 0.000 0.258 4 K C -0.728 175.990 176.600 0.198 0.000 0.951 4 K CA -0.950 55.519 56.287 0.305 0.000 0.844 4 K CB 1.905 34.493 32.500 0.147 0.000 1.099 4 K HN 0.575 nan 8.250 nan 0.000 0.435 5 E N 2.583 122.758 120.200 -0.041 0.000 2.166 5 E HA -0.006 4.342 4.350 -0.003 0.000 0.279 5 E C 0.640 177.116 176.600 -0.206 0.000 1.095 5 E CA -0.561 55.568 56.400 -0.452 0.000 0.888 5 E CB 0.782 30.152 29.700 -0.549 0.000 1.041 5 E HN 0.625 nan 8.360 nan 0.000 0.414 6 V N 1.392 121.203 119.914 -0.171 0.000 2.878 6 V HA 0.113 4.232 4.120 -0.003 0.000 0.250 6 V C 0.555 176.596 176.094 -0.088 0.000 1.075 6 V CA 0.757 63.008 62.300 -0.082 0.000 1.096 6 V CB -0.387 31.416 31.823 -0.034 0.000 0.724 6 V HN 0.521 nan 8.190 nan 0.000 0.467 7 S N -2.033 113.594 115.700 -0.123 0.000 2.588 7 S HA 0.604 5.073 4.470 -0.003 0.000 0.269 7 S C -3.426 171.111 174.600 -0.105 0.000 1.157 7 S CA -1.309 56.842 58.200 -0.082 0.000 0.824 7 S CB 1.115 64.290 63.200 -0.041 0.000 1.126 7 S HN 0.064 nan 8.310 nan 0.000 0.464 8 P HA 0.122 nan 4.420 nan 0.000 0.257 8 P C -0.028 177.239 177.300 -0.056 0.000 1.162 8 P CA 1.183 64.233 63.100 -0.084 0.000 0.762 8 P CB -0.485 31.171 31.700 -0.072 0.000 0.753 9 N N -0.006 118.654 118.700 -0.068 0.000 2.708 9 N HA -0.207 4.531 4.740 -0.003 0.000 0.249 9 N C -0.665 175.072 175.510 0.378 0.000 1.097 9 N CA 0.741 53.884 53.050 0.156 0.000 0.710 9 N CB -0.726 37.783 38.487 0.037 0.000 1.032 9 N HN 0.334 nan 8.380 nan 0.000 0.551 10 S N 0.269 115.995 115.700 0.042 0.000 2.733 10 S HA 0.664 5.132 4.470 -0.003 0.000 0.294 10 S C -1.103 173.427 174.600 -0.118 0.000 1.149 10 S CA -0.648 57.647 58.200 0.159 0.000 1.034 10 S CB 0.483 63.736 63.200 0.088 0.000 1.015 10 S HN 0.235 nan 8.310 nan 0.000 0.486 11 F N 3.392 123.431 119.950 0.149 0.000 2.522 11 F HA 0.752 5.279 4.527 0.000 0.000 0.324 11 F C -0.265 175.679 175.800 0.240 0.000 1.077 11 F CA -1.017 57.084 58.000 0.169 0.000 0.944 11 F CB 1.723 40.805 39.000 0.137 0.000 1.175 11 F HN 0.432 nan 8.300 nan 0.000 0.468 12 L N 3.214 124.711 121.223 0.457 0.000 2.386 12 L HA 0.619 4.957 4.340 -0.003 0.000 0.271 12 L C -1.265 175.781 176.870 0.293 0.000 0.993 12 L CA -0.883 54.164 54.840 0.345 0.000 0.819 12 L CB 1.572 43.724 42.059 0.156 0.000 1.294 12 L HN 0.555 nan 8.230 nan 0.000 0.414 13 L N 4.076 125.354 121.223 0.092 0.000 2.499 13 L HA 0.157 4.495 4.340 -0.003 0.000 0.273 13 L C 0.258 177.021 176.870 -0.178 0.000 1.195 13 L CA 0.647 55.245 54.840 -0.403 0.000 0.882 13 L CB 0.026 41.703 42.059 -0.638 0.000 1.133 13 L HN 0.663 nan 8.230 nan 0.000 0.483 14 D N 2.876 123.185 120.400 -0.152 0.000 2.487 14 D HA -0.112 4.526 4.640 -0.003 0.000 0.243 14 D C 0.659 176.933 176.300 -0.044 0.000 1.154 14 D CA 0.481 54.452 54.000 -0.047 0.000 0.876 14 D CB 0.823 41.617 40.800 -0.011 0.000 1.161 14 D HN 0.773 nan 8.370 nan 0.000 0.478 15 D N 0.625 121.011 120.400 -0.024 0.000 2.389 15 D HA -0.191 4.448 4.640 -0.003 0.000 0.221 15 D C 1.455 177.750 176.300 -0.008 0.000 0.974 15 D CA 0.901 54.889 54.000 -0.019 0.000 0.923 15 D CB 0.073 40.866 40.800 -0.012 0.000 0.892 15 D HN 0.206 nan 8.370 nan 0.000 0.518 16 S N -1.362 114.337 115.700 -0.001 0.000 2.527 16 S HA -0.119 4.349 4.470 -0.003 0.000 0.222 16 S C 0.999 175.593 174.600 -0.010 0.000 0.985 16 S CA -0.441 57.755 58.200 -0.007 0.000 0.921 16 S CB -0.563 62.632 63.200 -0.009 0.000 0.772 16 S HN 0.390 nan 8.310 nan 0.000 0.529 17 H N 1.142 120.155 119.070 -0.096 0.000 2.757 17 H HA 0.415 4.969 4.556 -0.004 0.000 0.370 17 H C 1.516 176.781 175.328 -0.105 0.000 1.172 17 H CA 0.717 56.695 56.048 -0.117 0.000 1.426 17 H CB 1.239 30.875 29.762 -0.210 0.000 1.438 17 H HN 0.251 nan 8.280 nan 0.000 0.612 18 A N 4.344 127.098 122.820 -0.111 0.000 1.968 18 A HA -0.140 4.179 4.320 -0.003 0.000 0.217 18 A C 2.313 179.942 177.584 0.075 0.000 1.169 18 A CA 1.046 53.075 52.037 -0.015 0.000 0.638 18 A CB -0.345 18.611 19.000 -0.073 0.000 0.812 18 A HN 0.607 nan 8.150 nan 0.000 0.446 19 L N -0.499 120.844 121.223 0.200 0.000 2.156 19 L HA -0.018 4.320 4.340 -0.003 0.000 0.208 19 L C 2.492 179.318 176.870 -0.073 0.000 1.095 19 L CA 2.306 57.132 54.840 -0.023 0.000 0.770 19 L CB -0.548 41.342 42.059 -0.282 0.000 0.914 19 L HN 0.313 nan 8.230 nan 0.000 0.439 20 S N -1.441 114.216 115.700 -0.071 0.000 2.387 20 S HA -0.149 4.319 4.470 -0.003 0.000 0.226 20 S C 1.928 176.519 174.600 -0.014 0.000 1.026 20 S CA 0.895 59.056 58.200 -0.065 0.000 0.972 20 S CB -0.177 62.981 63.200 -0.070 0.000 0.814 20 S HN 0.561 nan 8.310 nan 0.000 0.477 21 Q N 0.378 120.177 119.800 -0.002 0.000 2.172 21 Q HA 0.059 4.397 4.340 -0.003 0.000 0.200 21 Q C 2.106 178.113 176.000 0.011 0.000 0.964 21 Q CA 0.704 56.509 55.803 0.004 0.000 0.855 21 Q CB -0.628 28.109 28.738 -0.003 0.000 0.918 21 Q HN 0.472 nan 8.270 nan 0.000 0.444 22 L N 0.218 121.447 121.223 0.009 0.000 2.072 22 L HA -0.059 4.280 4.340 -0.003 0.000 0.205 22 L C 2.092 178.976 176.870 0.025 0.000 1.079 22 L CA 1.294 56.141 54.840 0.012 0.000 0.752 22 L CB -0.587 41.476 42.059 0.008 0.000 0.906 22 L HN 0.128 nan 8.230 nan 0.000 0.436 23 L N -0.656 120.588 121.223 0.035 0.000 2.093 23 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 23 L C 2.565 179.536 176.870 0.168 0.000 1.085 23 L CA 1.353 56.251 54.840 0.097 0.000 0.755 23 L CB -0.491 41.638 42.059 0.117 0.000 0.904 23 L HN 0.283 nan 8.230 nan 0.000 0.435 24 K N 0.448 120.908 120.400 0.100 0.000 2.148 24 K HA -0.227 4.091 4.320 -0.003 0.000 0.204 24 K C 2.192 178.841 176.600 0.083 0.000 1.050 24 K CA 1.324 57.664 56.287 0.088 0.000 0.942 24 K CB 0.122 32.647 32.500 0.041 0.000 0.724 24 K HN 0.128 nan 8.250 nan 0.000 0.446 25 K N -0.435 119.999 120.400 0.058 0.000 2.137 25 K HA 0.007 4.326 4.320 -0.003 0.000 0.202 25 K C 1.776 178.399 176.600 0.038 0.000 1.052 25 K CA 1.198 57.507 56.287 0.036 0.000 0.961 25 K CB 0.196 32.706 32.500 0.017 0.000 0.741 25 K HN -0.003 nan 8.250 nan 0.000 0.452 26 S N -0.345 115.380 115.700 0.042 0.000 2.425 26 S HA 0.011 4.479 4.470 -0.003 0.000 0.225 26 S C 0.282 174.902 174.600 0.032 0.000 1.024 26 S CA 0.049 58.256 58.200 0.013 0.000 0.951 26 S CB -0.183 63.000 63.200 -0.027 0.000 0.796 26 S HN 0.252 nan 8.310 nan 0.000 0.498 27 Y N 2.418 122.732 120.300 0.022 0.000 2.683 27 Y HA 0.115 4.663 4.550 -0.003 0.000 0.340 27 Y C 0.836 176.746 175.900 0.018 0.000 1.245 27 Y CA 0.271 58.395 58.100 0.040 0.000 1.485 27 Y CB 0.449 38.940 38.460 0.053 0.000 1.328 27 Y HN -0.021 nan 8.280 nan 0.000 0.603 28 R N 4.602 125.302 120.500 0.333 0.000 2.673 28 R HA 0.264 4.602 4.340 -0.003 0.000 0.281 28 R C -1.261 175.117 176.300 0.129 0.000 0.991 28 R CA -0.725 55.406 56.100 0.052 0.000 0.896 28 R CB 1.715 31.960 30.300 -0.092 0.000 1.201 28 R HN 0.874 nan 8.270 nan 0.000 0.457 29 W N 2.118 123.312 121.300 -0.176 0.000 2.929 29 W HA 0.658 5.316 4.660 -0.003 0.000 0.345 29 W C -1.625 174.708 176.519 -0.310 0.000 1.151 29 W CA -1.022 56.277 57.345 -0.077 0.000 1.111 29 W CB 0.734 30.182 29.460 -0.021 0.000 1.449 29 W HN 0.419 nan 8.180 nan 0.000 0.572 30 Y N 1.126 121.790 120.300 0.607 0.000 2.524 30 Y HA 0.333 4.881 4.550 -0.003 0.000 0.347 30 Y C 0.737 177.007 175.900 0.616 0.000 1.005 30 Y CA -0.942 57.391 58.100 0.388 0.000 1.025 30 Y CB 2.438 41.072 38.460 0.291 0.000 1.275 30 Y HN 0.468 nan 8.280 nan 0.000 0.460 31 S N 1.042 117.128 115.700 0.643 0.000 2.624 31 S HA 0.271 4.739 4.470 -0.003 0.000 0.263 31 S C -2.178 172.654 174.600 0.388 0.000 1.287 31 S CA -1.104 57.418 58.200 0.537 0.000 0.990 31 S CB 1.354 64.820 63.200 0.443 0.000 0.950 31 S HN 0.449 nan 8.310 nan 0.000 0.561 32 P HA -0.147 nan 4.420 nan 0.000 0.217 32 P C 1.541 178.904 177.300 0.105 0.000 1.148 32 P CA 1.323 64.512 63.100 0.148 0.000 0.834 32 P CB -0.431 31.332 31.700 0.105 0.000 0.783 33 V N -5.447 114.554 119.914 0.145 0.000 2.759 33 V HA -0.083 4.035 4.120 -0.003 0.000 0.256 33 V C 1.375 177.385 176.094 -0.140 0.000 1.080 33 V CA 1.639 63.950 62.300 0.018 0.000 1.101 33 V CB -1.436 30.421 31.823 0.057 0.000 0.698 33 V HN -0.003 nan 8.190 nan 0.000 0.477 34 F N 0.938 120.942 119.950 0.090 0.000 2.735 34 F HA 0.452 4.978 4.527 -0.003 0.000 0.308 34 F C 0.956 176.692 175.800 -0.107 0.000 1.112 34 F CA 0.199 58.218 58.000 0.031 0.000 1.235 34 F CB 0.689 39.786 39.000 0.161 0.000 1.027 34 F HN 0.254 nan 8.300 nan 0.000 0.528 35 S N -0.267 115.453 115.700 0.034 0.000 2.671 35 S HA 0.585 5.053 4.470 -0.003 0.000 0.299 35 S C -2.403 172.042 174.600 -0.259 0.000 1.116 35 S CA -1.155 56.926 58.200 -0.199 0.000 0.912 35 S CB 2.164 65.268 63.200 -0.160 0.000 1.130 35 S HN -0.074 nan 8.310 nan 0.000 0.501 36 P HA 0.328 nan 4.420 nan 0.000 0.268 36 P C -0.142 177.023 177.300 -0.225 0.000 1.329 36 P CA -0.087 62.849 63.100 -0.273 0.000 0.899 36 P CB 0.308 31.848 31.700 -0.266 0.000 1.378 37 R N 0.493 120.834 120.500 -0.265 0.000 2.854 37 R HA 0.366 4.704 4.340 -0.003 0.000 0.271 37 R C -0.655 175.653 176.300 0.013 0.000 0.994 37 R CA -0.716 55.339 56.100 -0.075 0.000 0.945 37 R CB 1.506 31.832 30.300 0.043 0.000 1.194 37 R HN -0.156 nan 8.270 nan 0.000 0.476 38 N N 2.503 121.234 118.700 0.051 0.000 2.767 38 N HA 0.223 4.961 4.740 -0.003 0.000 0.238 38 N C -1.244 174.319 175.510 0.088 0.000 1.083 38 N CA -0.298 52.789 53.050 0.061 0.000 0.964 38 N CB 0.673 39.181 38.487 0.035 0.000 1.252 38 N HN 0.299 nan 8.380 nan 0.000 0.512 39 V N 1.216 121.205 119.914 0.124 0.000 2.971 39 V HA 0.479 4.597 4.120 -0.003 0.000 0.309 39 V C -2.216 173.937 176.094 0.099 0.000 1.130 39 V CA -1.740 60.626 62.300 0.110 0.000 0.964 39 V CB 1.597 33.511 31.823 0.152 0.000 1.029 39 V HN 0.210 nan 8.190 nan 0.000 0.427 40 P HA -0.084 nan 4.420 nan 0.000 0.216 40 P C 0.049 177.331 177.300 -0.030 0.000 1.157 40 P CA 1.648 64.736 63.100 -0.020 0.000 0.880 40 P CB 0.101 31.727 31.700 -0.122 0.000 0.791 41 R N -1.502 118.924 120.500 -0.122 0.000 2.502 41 R HA 0.422 4.760 4.340 -0.003 0.000 0.300 41 R C -1.309 175.067 176.300 0.127 0.000 0.984 41 R CA -0.669 55.324 56.100 -0.178 0.000 0.882 41 R CB 1.341 31.047 30.300 -0.991 0.000 1.180 41 R HN -0.013 nan 8.270 nan 0.000 0.444 42 F N 2.367 122.478 119.950 0.268 0.000 2.347 42 F HA 0.488 5.014 4.527 -0.002 0.000 0.366 42 F C -0.161 175.857 175.800 0.363 0.000 1.107 42 F CA -0.599 57.557 58.000 0.260 0.000 1.058 42 F CB 1.132 40.293 39.000 0.267 0.000 1.236 42 F HN 0.668 nan 8.300 nan 0.000 0.456 43 A N 4.686 127.441 122.820 -0.108 0.000 2.451 43 A HA 0.191 4.509 4.320 -0.003 0.000 0.266 43 A C -0.486 177.173 177.584 0.125 0.000 1.119 43 A CA -0.336 51.745 52.037 0.073 0.000 0.786 43 A CB -0.103 18.838 19.000 -0.099 0.000 1.061 43 A HN 0.718 nan 8.150 nan 0.000 0.503 44 D N 2.747 123.416 120.400 0.448 0.000 2.316 44 D HA 0.156 4.794 4.640 -0.003 0.000 0.245 44 D C 0.919 177.407 176.300 0.314 0.000 1.171 44 D CA -0.039 54.228 54.000 0.445 0.000 0.856 44 D CB 1.394 42.549 40.800 0.591 0.000 1.090 44 D HN 0.178 nan 8.370 nan 0.000 0.476 45 V N 3.632 123.692 119.914 0.242 0.000 2.759 45 V HA -0.161 3.957 4.120 -0.003 0.000 0.256 45 V C 1.751 177.897 176.094 0.087 0.000 1.080 45 V CA 1.856 64.257 62.300 0.169 0.000 1.101 45 V CB -0.224 31.727 31.823 0.214 0.000 0.698 45 V HN 0.577 nan 8.190 nan 0.000 0.477 46 S N 0.892 116.658 115.700 0.111 0.000 2.399 46 S HA -0.177 4.291 4.470 -0.003 0.000 0.231 46 S C 2.065 176.685 174.600 0.034 0.000 1.022 46 S CA 1.602 59.842 58.200 0.066 0.000 0.983 46 S CB -0.408 62.844 63.200 0.087 0.000 0.803 46 S HN 0.956 nan 8.310 nan 0.000 0.480 47 S N 1.029 116.754 115.700 0.041 0.000 2.469 47 S HA 0.002 4.471 4.470 -0.003 0.000 0.238 47 S C 1.488 176.020 174.600 -0.113 0.000 0.998 47 S CA 0.606 58.798 58.200 -0.015 0.000 0.957 47 S CB -0.353 62.859 63.200 0.019 0.000 0.764 47 S HN 0.340 nan 8.310 nan 0.000 0.514 48 I N 2.395 122.878 120.570 -0.145 0.000 2.947 48 I HA 0.012 4.180 4.170 -0.003 0.000 0.263 48 I C 2.798 178.903 176.117 -0.020 0.000 1.130 48 I CA 1.570 62.794 61.300 -0.127 0.000 1.448 48 I CB -1.853 36.077 38.000 -0.117 0.000 1.222 48 I HN 0.549 nan 8.210 nan 0.000 0.453 49 T N -1.558 112.987 114.554 -0.015 0.000 2.995 49 T HA -0.055 4.293 4.350 -0.003 0.000 0.269 49 T C 1.383 176.065 174.700 -0.030 0.000 1.091 49 T CA 0.978 63.053 62.100 -0.042 0.000 1.128 49 T CB -0.323 68.487 68.868 -0.096 0.000 0.891 49 T HN 0.332 nan 8.240 nan 0.000 0.492 50 E N 0.862 121.050 120.200 -0.020 0.000 2.489 50 E HA 0.159 4.507 4.350 -0.003 0.000 0.193 50 E C 0.396 176.987 176.600 -0.015 0.000 1.057 50 E CA -0.176 56.215 56.400 -0.014 0.000 0.866 50 E CB 0.280 29.977 29.700 -0.005 0.000 0.916 50 E HN 0.344 nan 8.360 nan 0.000 0.500 51 S N 1.195 116.885 115.700 -0.017 0.000 2.512 51 S HA 0.194 4.662 4.470 -0.003 0.000 0.291 51 S C -2.017 172.580 174.600 -0.005 0.000 1.151 51 S CA -2.017 56.174 58.200 -0.014 0.000 1.120 51 S CB 0.619 63.805 63.200 -0.024 0.000 1.029 51 S HN -0.123 nan 8.310 nan 0.000 0.485 52 P HA -0.178 nan 4.420 nan 0.000 0.215 52 P C 1.343 178.649 177.300 0.010 0.000 1.157 52 P CA 0.992 64.093 63.100 0.001 0.000 0.874 52 P CB 0.200 31.899 31.700 -0.002 0.000 0.790 53 E N -1.060 119.144 120.200 0.007 0.000 2.077 53 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 53 E C 1.582 178.193 176.600 0.019 0.000 0.989 53 E CA 1.718 58.125 56.400 0.012 0.000 0.800 53 E CB -0.375 29.329 29.700 0.007 0.000 0.746 53 E HN 0.147 nan 8.360 nan 0.000 0.452 54 T N 1.295 115.857 114.554 0.014 0.000 2.777 54 T HA -0.129 4.219 4.350 -0.003 0.000 0.266 54 T C 1.772 176.497 174.700 0.042 0.000 1.040 54 T CA 0.888 62.997 62.100 0.016 0.000 1.141 54 T CB -0.190 68.674 68.868 -0.008 0.000 0.868 54 T HN 0.094 nan 8.240 nan 0.000 0.444 55 L N 1.318 122.571 121.223 0.050 0.000 2.056 55 L HA 0.069 4.407 4.340 -0.003 0.000 0.207 55 L C 2.357 179.276 176.870 0.082 0.000 1.078 55 L CA 1.765 56.657 54.840 0.086 0.000 0.749 55 L CB -0.407 41.682 42.059 0.051 0.000 0.901 55 L HN 0.074 nan 8.230 nan 0.000 0.433 56 K N -0.885 119.548 120.400 0.055 0.000 2.097 56 K HA -0.133 4.185 4.320 -0.003 0.000 0.205 56 K C 1.970 178.613 176.600 0.073 0.000 1.050 56 K CA 1.107 57.427 56.287 0.055 0.000 0.938 56 K CB -0.134 32.388 32.500 0.038 0.000 0.718 56 K HN 0.413 nan 8.250 nan 0.000 0.442 57 A N 1.396 124.258 122.820 0.070 0.000 1.877 57 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 57 A C 2.053 179.704 177.584 0.112 0.000 1.186 57 A CA 1.432 53.519 52.037 0.084 0.000 0.620 57 A CB -0.550 18.483 19.000 0.055 0.000 0.822 57 A HN 0.330 nan 8.150 nan 0.000 0.443 58 I N -1.124 119.503 120.570 0.096 0.000 2.286 58 I HA -0.225 3.943 4.170 -0.003 0.000 0.248 58 I C 2.762 178.977 176.117 0.164 0.000 1.115 58 I CA 1.182 62.549 61.300 0.111 0.000 1.392 58 I CB -0.322 37.734 38.000 0.094 0.000 1.065 58 I HN 0.282 nan 8.210 nan 0.000 0.418 59 R N 1.179 121.767 120.500 0.147 0.000 2.066 59 R HA -0.166 4.172 4.340 -0.003 0.000 0.232 59 R C 1.716 178.087 176.300 0.118 0.000 1.131 59 R CA 1.888 58.067 56.100 0.131 0.000 0.955 59 R CB -0.545 29.813 30.300 0.097 0.000 0.851 59 R HN 0.302 nan 8.270 nan 0.000 0.432 60 D N -0.186 120.283 120.400 0.115 0.000 2.117 60 D HA -0.169 4.470 4.640 -0.003 0.000 0.197 60 D C 1.688 178.052 176.300 0.107 0.000 0.987 60 D CA 0.956 55.015 54.000 0.099 0.000 0.829 60 D CB -0.426 40.432 40.800 0.097 0.000 0.961 60 D HN 0.169 nan 8.370 nan 0.000 0.460 61 F N 1.180 121.137 119.950 0.010 0.000 2.102 61 F HA -0.098 4.431 4.527 0.002 0.000 0.298 61 F C 2.189 177.954 175.800 -0.060 0.000 1.105 61 F CA 1.135 59.123 58.000 -0.021 0.000 1.239 61 F CB -0.209 38.762 39.000 -0.049 0.000 0.991 61 F HN -0.126 nan 8.300 nan 0.000 0.474 62 L N -0.837 120.429 121.223 0.072 0.000 2.093 62 L HA -0.187 4.152 4.340 -0.003 0.000 0.208 62 L C 2.322 179.108 176.870 -0.140 0.000 1.085 62 L CA 0.779 55.560 54.840 -0.098 0.000 0.755 62 L CB -0.785 41.369 42.059 0.157 0.000 0.904 62 L HN 0.020 nan 8.230 nan 0.000 0.435 63 V N -0.320 119.599 119.914 0.008 0.000 2.295 63 V HA -0.339 3.779 4.120 -0.003 0.000 0.246 63 V C 2.468 178.531 176.094 -0.053 0.000 1.049 63 V CA 1.909 64.233 62.300 0.040 0.000 1.024 63 V CB -0.529 31.322 31.823 0.048 0.000 0.648 63 V HN 0.513 nan 8.190 nan 0.000 0.447 64 Q N -0.089 119.636 119.800 -0.125 0.000 2.084 64 Q HA -0.262 4.076 4.340 -0.003 0.000 0.202 64 Q C 2.503 178.354 176.000 -0.249 0.000 0.978 64 Q CA 1.956 57.662 55.803 -0.162 0.000 0.844 64 Q CB -0.121 28.511 28.738 -0.177 0.000 0.898 64 Q HN 0.576 nan 8.270 nan 0.000 0.426 65 R N -0.830 119.409 120.500 -0.434 0.000 2.073 65 R HA -0.174 4.165 4.340 -0.003 0.000 0.234 65 R C 1.629 177.696 176.300 -0.388 0.000 1.134 65 R CA 1.627 57.414 56.100 -0.522 0.000 0.952 65 R CB -0.200 29.622 30.300 -0.796 0.000 0.850 65 R HN 0.320 nan 8.270 nan 0.000 0.433 66 Y N -0.047 120.195 120.300 -0.097 0.000 2.516 66 Y HA 0.087 4.634 4.550 -0.005 0.000 0.291 66 Y C 2.304 178.172 175.900 -0.054 0.000 1.131 66 Y CA 0.570 58.631 58.100 -0.065 0.000 1.281 66 Y CB -0.112 38.322 38.460 -0.043 0.000 1.013 66 Y HN 0.025 nan 8.280 nan 0.000 0.554 67 R N -0.505 120.023 120.500 0.046 0.000 2.100 67 R HA 0.042 4.380 4.340 -0.003 0.000 0.220 67 R C 2.306 178.603 176.300 -0.005 0.000 1.091 67 R CA 0.843 56.955 56.100 0.020 0.000 0.986 67 R CB -0.227 30.074 30.300 0.001 0.000 0.888 67 R HN 0.241 nan 8.270 nan 0.000 0.444 68 A N 0.656 123.454 122.820 -0.037 0.000 2.066 68 A HA -0.022 4.296 4.320 -0.003 0.000 0.218 68 A C 1.201 178.767 177.584 -0.030 0.000 1.157 68 A CA 0.234 52.245 52.037 -0.044 0.000 0.670 68 A CB -0.202 18.753 19.000 -0.076 0.000 0.804 68 A HN 0.235 nan 8.150 nan 0.000 0.453 69 M N 0.425 120.016 119.600 -0.014 0.000 2.243 69 M HA 0.311 4.789 4.480 -0.003 0.000 0.341 69 M C -0.367 175.939 176.300 0.009 0.000 1.130 69 M CA 0.313 55.615 55.300 0.003 0.000 1.162 69 M CB 0.674 33.304 32.600 0.049 0.000 1.497 69 M HN 0.138 nan 8.290 nan 0.000 0.456 70 S N 5.398 121.099 115.700 0.002 0.000 2.736 70 S HA 0.614 5.083 4.470 -0.003 0.000 0.285 70 S C -2.401 172.199 174.600 0.001 0.000 1.163 70 S CA -1.186 57.015 58.200 0.002 0.000 1.025 70 S CB 1.053 64.251 63.200 -0.002 0.000 1.030 70 S HN 0.720 nan 8.310 nan 0.000 0.486 71 P HA 0.502 nan 4.420 nan 0.000 0.278 71 P C -0.523 176.782 177.300 0.009 0.000 1.238 71 P CA -0.517 62.585 63.100 0.003 0.000 0.794 71 P CB 0.895 32.596 31.700 0.001 0.000 0.955 72 A N 4.229 127.054 122.820 0.008 0.000 2.407 72 A HA 0.452 4.770 4.320 -0.003 0.000 0.248 72 A C -2.088 175.491 177.584 -0.008 0.000 1.082 72 A CA -1.172 50.873 52.037 0.014 0.000 0.785 72 A CB -1.021 17.986 19.000 0.011 0.000 1.020 72 A HN 0.432 nan 8.150 nan 0.000 0.489 73 P HA 0.098 nan 4.420 nan 0.000 0.268 73 P C 0.906 178.168 177.300 -0.064 0.000 1.208 73 P CA 0.557 63.617 63.100 -0.068 0.000 0.777 73 P CB 0.568 32.158 31.700 -0.183 0.000 0.875 74 T N -2.729 111.805 114.554 -0.033 0.000 2.990 74 T HA 0.179 4.527 4.350 -0.003 0.000 0.250 74 T C 0.166 174.663 174.700 -0.338 0.000 1.041 74 T CA 0.375 62.404 62.100 -0.118 0.000 1.010 74 T CB -0.314 68.555 68.868 0.002 0.000 1.003 74 T HN 0.416 nan 8.240 nan 0.000 0.499 75 H N -0.444 118.583 119.070 -0.073 0.000 3.037 75 H HA 0.658 5.213 4.556 -0.002 0.000 0.355 75 H C -1.381 173.898 175.328 -0.081 0.000 1.263 75 H CA -1.135 54.874 56.048 -0.064 0.000 1.129 75 H CB 1.345 31.066 29.762 -0.068 0.000 1.861 75 H HN 0.028 nan 8.280 nan 0.000 0.546 76 I N 2.505 123.139 120.570 0.105 0.000 2.447 76 I HA 0.199 4.367 4.170 -0.003 0.000 0.287 76 I C -0.959 175.177 176.117 0.031 0.000 1.023 76 I CA -0.553 60.799 61.300 0.087 0.000 1.083 76 I CB 1.491 39.632 38.000 0.235 0.000 1.245 76 I HN 0.352 nan 8.210 nan 0.000 0.434 77 L N 6.594 127.805 121.223 -0.019 0.000 2.294 77 L HA 0.798 5.136 4.340 -0.003 0.000 0.283 77 L C 0.134 177.009 176.870 0.008 0.000 1.015 77 L CA 0.162 54.949 54.840 -0.087 0.000 0.831 77 L CB 1.249 43.308 42.059 -0.001 0.000 1.217 77 L HN 0.641 nan 8.230 nan 0.000 0.420 78 G N 3.535 112.338 108.800 0.005 0.000 2.412 78 G HA2 0.494 4.452 3.960 -0.003 0.000 0.318 78 G HA3 0.494 4.452 3.960 -0.003 0.000 0.318 78 G C -0.978 174.240 174.900 0.530 0.000 1.146 78 G CA -0.478 44.834 45.100 0.353 0.000 0.882 78 G HN 0.367 nan 8.290 nan 0.000 0.501 79 F N 0.379 120.457 119.950 0.212 0.000 2.394 79 F HA 0.287 4.813 4.527 -0.002 0.000 0.340 79 F C 0.570 176.223 175.800 -0.244 0.000 1.105 79 F CA -2.023 56.004 58.000 0.045 0.000 1.124 79 F CB 1.507 40.523 39.000 0.025 0.000 1.145 79 F HN 0.274 nan 8.300 nan 0.000 0.505 80 D N 1.890 122.168 120.400 -0.204 0.000 2.363 80 D HA 0.358 4.997 4.640 -0.003 0.000 0.263 80 D C 0.312 176.421 176.300 -0.318 0.000 1.258 80 D CA 0.400 54.000 54.000 -0.666 0.000 0.907 80 D CB 1.054 41.701 40.800 -0.255 0.000 1.107 80 D HN 0.647 nan 8.370 nan 0.000 0.495 81 A N 4.786 127.404 122.820 -0.337 0.000 2.377 81 A HA 0.096 4.414 4.320 -0.003 0.000 0.209 81 A C 1.900 179.300 177.584 -0.307 0.000 1.359 81 A CA -0.225 51.441 52.037 -0.617 0.000 1.026 81 A CB 0.318 19.160 19.000 -0.263 0.000 1.224 81 A HN 0.506 nan 8.150 nan 0.000 0.528 82 R N 0.129 120.584 120.500 -0.074 0.000 2.148 82 R HA -0.051 4.288 4.340 -0.003 0.000 0.227 82 R C 2.089 178.500 176.300 0.185 0.000 1.103 82 R CA 1.081 57.228 56.100 0.078 0.000 0.983 82 R CB -0.241 30.149 30.300 0.151 0.000 0.874 82 R HN 0.459 nan 8.270 nan 0.000 0.451 83 G N 0.329 109.232 108.800 0.172 0.000 2.471 83 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.219 83 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.219 83 G C 0.968 176.157 174.900 0.482 0.000 1.125 83 G CA 0.220 45.507 45.100 0.312 0.000 0.775 83 G HN 0.156 nan 8.290 nan 0.000 0.548 84 F N 0.744 120.826 119.950 0.220 0.000 2.293 84 F HA 0.159 4.684 4.527 -0.003 0.000 0.300 84 F C 2.451 178.196 175.800 -0.092 0.000 1.086 84 F CA -0.125 57.965 58.000 0.150 0.000 1.375 84 F CB -0.611 38.476 39.000 0.145 0.000 1.045 84 F HN 0.098 nan 8.300 nan 0.000 0.516 85 L N -2.121 119.109 121.223 0.012 0.000 2.291 85 L HA -0.146 4.192 4.340 -0.003 0.000 0.214 85 L C 1.772 178.285 176.870 -0.595 0.000 1.120 85 L CA 0.960 55.574 54.840 -0.376 0.000 0.799 85 L CB -0.459 41.207 42.059 -0.655 0.000 0.925 85 L HN 0.008 nan 8.230 nan 0.000 0.446 86 F N -1.576 118.382 119.950 0.012 0.000 2.637 86 F HA 0.259 4.784 4.527 -0.004 0.000 0.284 86 F C 2.392 178.145 175.800 -0.079 0.000 1.105 86 F CA 0.352 58.344 58.000 -0.013 0.000 1.356 86 F CB -1.061 37.958 39.000 0.032 0.000 1.096 86 F HN -0.124 nan 8.300 nan 0.000 0.616 87 G N 2.054 110.876 108.800 0.036 0.000 2.545 87 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.217 87 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.217 87 G C -0.678 173.911 174.900 -0.519 0.000 1.218 87 G CA 1.185 46.172 45.100 -0.188 0.000 0.787 87 G HN 0.195 nan 8.290 nan 0.000 0.571 88 P HA -0.159 nan 4.420 nan 0.000 0.216 88 P C 2.264 179.420 177.300 -0.241 0.000 1.153 88 P CA 2.056 64.799 63.100 -0.594 0.000 0.858 88 P CB -0.239 31.137 31.700 -0.539 0.000 0.789 89 M N -3.243 116.260 119.600 -0.161 0.000 2.374 89 M HA -0.027 4.451 4.480 -0.003 0.000 0.264 89 M C 1.719 178.011 176.300 -0.013 0.000 1.067 89 M CA 1.931 57.192 55.300 -0.065 0.000 1.103 89 M CB -0.950 31.630 32.600 -0.034 0.000 1.402 89 M HN -0.117 nan 8.290 nan 0.000 0.444 90 I N 1.030 121.602 120.570 0.002 0.000 2.400 90 I HA -0.014 4.154 4.170 -0.003 0.000 0.248 90 I C 2.953 179.091 176.117 0.034 0.000 1.109 90 I CA 0.739 62.075 61.300 0.060 0.000 1.425 90 I CB -0.541 37.534 38.000 0.125 0.000 1.094 90 I HN 0.366 nan 8.210 nan 0.000 0.425 91 A N 0.589 123.409 122.820 0.000 0.000 1.883 91 A HA -0.211 4.108 4.320 -0.003 0.000 0.217 91 A C 2.498 180.081 177.584 -0.001 0.000 1.186 91 A CA 1.946 53.990 52.037 0.012 0.000 0.624 91 A CB -1.176 17.852 19.000 0.047 0.000 0.822 91 A HN 0.258 nan 8.150 nan 0.000 0.444 92 V N 0.174 120.076 119.914 -0.020 0.000 2.546 92 V HA -0.224 3.894 4.120 -0.003 0.000 0.254 92 V C 2.290 178.380 176.094 -0.007 0.000 1.076 92 V CA 2.657 64.947 62.300 -0.018 0.000 1.087 92 V CB -0.568 31.237 31.823 -0.030 0.000 0.674 92 V HN 0.596 nan 8.190 nan 0.000 0.470 93 E N -0.249 119.953 120.200 0.003 0.000 2.122 93 E HA -0.003 4.345 4.350 -0.003 0.000 0.190 93 E C 2.077 178.684 176.600 0.013 0.000 0.977 93 E CA 1.017 57.423 56.400 0.011 0.000 0.820 93 E CB -0.171 29.543 29.700 0.023 0.000 0.770 93 E HN 0.569 nan 8.360 nan 0.000 0.462 94 L N 0.498 121.731 121.223 0.017 0.000 2.395 94 L HA 0.020 4.359 4.340 -0.003 0.000 0.218 94 L C 0.135 177.000 176.870 -0.010 0.000 1.130 94 L CA 0.339 55.185 54.840 0.011 0.000 0.826 94 L CB -0.369 41.699 42.059 0.015 0.000 0.941 94 L HN 0.068 nan 8.230 nan 0.000 0.451 95 E N 0.898 121.091 120.200 -0.012 0.000 2.340 95 E HA -0.209 4.139 4.350 -0.003 0.000 0.240 95 E C -0.355 176.220 176.600 -0.041 0.000 1.154 95 E CA 0.393 56.780 56.400 -0.022 0.000 0.717 95 E CB -1.746 27.942 29.700 -0.020 0.000 1.250 95 E HN 0.624 nan 8.360 nan 0.000 0.386 96 I N -4.282 116.261 120.570 -0.045 0.000 2.785 96 I HA 0.684 4.852 4.170 -0.003 0.000 0.302 96 I C -2.526 173.560 176.117 -0.052 0.000 1.069 96 I CA -3.132 58.113 61.300 -0.093 0.000 1.045 96 I CB 1.715 39.641 38.000 -0.123 0.000 1.236 96 I HN -0.322 nan 8.210 nan 0.000 0.429 97 P HA 0.088 nan 4.420 nan 0.000 0.267 97 P C -1.246 176.124 177.300 0.117 0.000 1.200 97 P CA 0.262 63.367 63.100 0.009 0.000 0.772 97 P CB 0.202 31.896 31.700 -0.009 0.000 0.855 98 F N 3.817 123.762 119.950 -0.008 0.000 2.382 98 F HA 0.385 4.909 4.527 -0.004 0.000 0.361 98 F C -0.890 174.911 175.800 0.001 0.000 1.109 98 F CA -0.879 57.119 58.000 -0.003 0.000 1.031 98 F CB 0.615 39.597 39.000 -0.030 0.000 1.234 98 F HN -0.035 nan 8.300 nan 0.000 0.445 99 V N 6.322 125.919 119.914 -0.529 0.000 2.644 99 V HA 0.348 4.466 4.120 -0.003 0.000 0.295 99 V C -0.334 175.363 176.094 -0.662 0.000 1.053 99 V CA -0.733 61.306 62.300 -0.436 0.000 0.987 99 V CB 1.430 33.126 31.823 -0.212 0.000 1.006 99 V HN 0.482 nan 8.190 nan 0.000 0.472 100 L N 4.275 125.285 121.223 -0.355 0.000 2.296 100 L HA 0.558 4.896 4.340 -0.003 0.000 0.286 100 L C -0.193 176.702 176.870 0.043 0.000 1.023 100 L CA -0.006 54.745 54.840 -0.149 0.000 0.812 100 L CB 1.312 43.296 42.059 -0.125 0.000 1.223 100 L HN 0.655 nan 8.230 nan 0.000 0.421 101 M N 4.656 124.364 119.600 0.180 0.000 2.088 101 M HA 0.540 5.018 4.480 -0.003 0.000 0.346 101 M C -0.770 175.608 176.300 0.131 0.000 1.111 101 M CA -0.032 55.333 55.300 0.109 0.000 1.017 101 M CB 0.350 32.997 32.600 0.079 0.000 1.568 101 M HN 0.611 nan 8.290 nan 0.000 0.445 102 R N 3.079 123.629 120.500 0.082 0.000 2.885 102 R HA 0.585 4.923 4.340 -0.003 0.000 0.260 102 R C -0.999 175.314 176.300 0.022 0.000 1.107 102 R CA -1.226 54.920 56.100 0.078 0.000 0.978 102 R CB 1.684 32.065 30.300 0.136 0.000 1.227 102 R HN 0.587 nan 8.270 nan 0.000 0.473 103 K N 0.398 120.809 120.400 0.019 0.000 2.202 103 K HA 0.198 4.516 4.320 -0.003 0.000 0.264 103 K C 1.020 177.628 176.600 0.013 0.000 1.010 103 K CA 0.174 56.463 56.287 0.003 0.000 0.940 103 K CB 1.160 33.662 32.500 0.003 0.000 0.983 103 K HN 0.697 nan 8.250 nan 0.000 0.475 104 A N 2.381 125.203 122.820 0.004 0.000 1.927 104 A HA -0.228 4.091 4.320 -0.003 0.000 0.220 104 A C 1.337 178.930 177.584 0.014 0.000 1.185 104 A CA 2.338 54.380 52.037 0.008 0.000 0.639 104 A CB -0.632 18.369 19.000 0.001 0.000 0.820 104 A HN 0.913 nan 8.150 nan 0.000 0.451 105 D N -1.770 118.638 120.400 0.014 0.000 2.352 105 D HA -0.010 4.628 4.640 -0.003 0.000 0.232 105 D C 1.178 177.494 176.300 0.027 0.000 1.055 105 D CA 0.609 54.619 54.000 0.018 0.000 0.891 105 D CB 0.094 40.902 40.800 0.014 0.000 0.897 105 D HN 0.288 nan 8.370 nan 0.000 0.529 106 K N -0.754 119.668 120.400 0.036 0.000 2.474 106 K HA 0.174 4.493 4.320 -0.003 0.000 0.204 106 K C 0.119 176.753 176.600 0.057 0.000 1.220 106 K CA -0.192 56.127 56.287 0.053 0.000 0.966 106 K CB 0.340 32.883 32.500 0.072 0.000 1.049 106 K HN 0.038 nan 8.250 nan 0.000 0.554 107 N N 0.728 119.455 118.700 0.045 0.000 2.492 107 N HA 0.426 5.164 4.740 -0.003 0.000 0.289 107 N C -0.988 174.538 175.510 0.028 0.000 1.133 107 N CA -0.176 52.897 53.050 0.039 0.000 0.961 107 N CB 1.527 40.035 38.487 0.035 0.000 1.186 107 N HN 0.050 nan 8.380 nan 0.000 0.493 108 A N -0.166 122.669 122.820 0.024 0.000 2.350 108 A HA 0.902 5.220 4.320 -0.003 0.000 0.318 108 A C 0.364 177.962 177.584 0.022 0.000 1.132 108 A CA 0.043 52.093 52.037 0.020 0.000 0.811 108 A CB 0.618 19.629 19.000 0.018 0.000 1.313 108 A HN 0.907 nan 8.150 nan 0.000 0.454 109 G N -1.081 107.732 108.800 0.022 0.000 2.728 109 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.294 109 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.294 109 G C -0.441 174.479 174.900 0.033 0.000 1.342 109 G CA -0.331 44.787 45.100 0.030 0.000 0.866 109 G HN 1.194 nan 8.290 nan 0.000 0.534 110 L N 0.584 121.836 121.223 0.047 0.000 2.418 110 L HA 0.392 4.730 4.340 -0.003 0.000 0.274 110 L C 0.884 177.800 176.870 0.077 0.000 1.135 110 L CA -0.209 54.653 54.840 0.037 0.000 0.870 110 L CB 0.124 42.188 42.059 0.010 0.000 1.154 110 L HN 0.418 nan 8.230 nan 0.000 0.462 111 L N 4.912 126.163 121.223 0.047 0.000 2.331 111 L HA 0.579 4.918 4.340 -0.003 0.000 0.268 111 L C -0.333 176.572 176.870 0.057 0.000 1.015 111 L CA -0.821 54.051 54.840 0.053 0.000 0.807 111 L CB 1.893 43.967 42.059 0.026 0.000 1.293 111 L HN 0.451 nan 8.230 nan 0.000 0.451 112 I N 1.453 122.055 120.570 0.053 0.000 2.439 112 I HA 0.315 4.483 4.170 -0.003 0.000 0.283 112 I C -0.308 175.814 176.117 0.008 0.000 1.023 112 I CA -0.573 60.753 61.300 0.044 0.000 1.100 112 I CB 1.553 39.591 38.000 0.064 0.000 1.238 112 I HN 0.646 nan 8.210 nan 0.000 0.445 113 R N 4.353 124.851 120.500 -0.004 0.000 2.459 113 R HA 0.590 4.928 4.340 -0.003 0.000 0.281 113 R C 0.019 176.298 176.300 -0.036 0.000 1.050 113 R CA -0.549 55.538 56.100 -0.023 0.000 1.055 113 R CB 1.230 31.517 30.300 -0.023 0.000 1.045 113 R HN 0.615 nan 8.270 nan 0.000 0.495 114 S N 1.207 116.873 115.700 -0.058 0.000 2.645 114 S HA 0.152 4.620 4.470 -0.003 0.000 0.266 114 S C -0.289 174.256 174.600 -0.092 0.000 1.258 114 S CA -0.851 57.301 58.200 -0.080 0.000 0.990 114 S CB 0.936 64.070 63.200 -0.110 0.000 0.967 114 S HN 0.774 nan 8.310 nan 0.000 0.556 115 E N 1.960 122.084 120.200 -0.128 0.000 2.489 115 E HA 0.313 4.661 4.350 -0.003 0.000 0.232 115 E C -2.465 173.972 176.600 -0.271 0.000 0.990 115 E CA -1.943 54.367 56.400 -0.150 0.000 0.768 115 E CB 1.014 30.643 29.700 -0.118 0.000 1.270 115 E HN 0.555 nan 8.360 nan 0.000 0.423 116 P HA -0.038 nan 4.420 nan 0.000 0.269 116 P C -0.708 176.465 177.300 -0.211 0.000 1.215 116 P CA 0.158 63.114 63.100 -0.241 0.000 0.780 116 P CB 0.772 32.406 31.700 -0.110 0.000 0.898 117 Y N -0.874 119.434 120.300 0.013 0.000 2.334 117 Y HA 0.171 4.719 4.550 -0.003 0.000 0.325 117 Y C 1.657 177.566 175.900 0.014 0.000 1.308 117 Y CA -0.684 57.428 58.100 0.020 0.000 1.389 117 Y CB 0.502 38.979 38.460 0.028 0.000 1.328 117 Y HN 0.337 nan 8.280 nan 0.000 0.532 118 E N 1.612 121.944 120.200 0.221 0.000 2.392 118 E HA 0.003 4.351 4.350 -0.003 0.000 0.264 118 E C -0.664 175.993 176.600 0.096 0.000 1.024 118 E CA -0.331 56.140 56.400 0.119 0.000 0.903 118 E CB 0.534 30.289 29.700 0.091 0.000 0.963 118 E HN 0.376 nan 8.360 nan 0.000 0.432 119 K N 2.100 122.543 120.400 0.072 0.000 2.322 119 K HA 0.140 4.458 4.320 -0.003 0.000 0.283 119 K C -0.459 176.182 176.600 0.069 0.000 1.042 119 K CA -0.164 56.158 56.287 0.059 0.000 0.958 119 K CB 0.707 33.230 32.500 0.039 0.000 0.984 119 K HN 0.314 nan 8.250 nan 0.000 0.473 120 E N 3.139 123.378 120.200 0.065 0.000 2.346 120 E HA 0.003 4.352 4.350 -0.003 0.000 0.317 120 E C -1.110 175.591 176.600 0.168 0.000 1.404 120 E CA -0.346 56.108 56.400 0.089 0.000 1.534 120 E CB -0.695 29.037 29.700 0.053 0.000 1.309 120 E HN 0.524 nan 8.360 nan 0.000 0.499 121 Y N 1.212 121.516 120.300 0.007 0.000 2.500 121 Y HA -0.448 4.100 4.550 -0.003 0.000 0.064 121 Y C 0.575 176.481 175.900 0.010 0.000 1.696 121 Y CA 0.872 58.977 58.100 0.008 0.000 1.423 121 Y CB 0.023 38.486 38.460 0.005 0.000 2.068 121 Y HN 0.520 nan 8.280 nan 0.000 0.253 122 K N 1.612 121.412 120.400 -0.999 0.000 3.192 122 K HA -0.293 4.025 4.320 -0.003 0.000 0.278 122 K C 0.444 176.864 176.600 -0.301 0.000 1.164 122 K CA 1.401 57.276 56.287 -0.687 0.000 0.816 122 K CB -1.198 31.082 32.500 -0.367 0.000 1.256 122 K HN 0.815 nan 8.250 nan 0.000 0.497 123 E N -2.319 117.742 120.200 -0.233 0.000 3.431 123 E HA -0.334 4.014 4.350 -0.003 0.000 0.294 123 E C 0.051 176.615 176.600 -0.060 0.000 1.487 123 E CA 1.622 57.958 56.400 -0.105 0.000 2.027 123 E CB -1.369 28.276 29.700 -0.092 0.000 1.966 123 E HN 1.246 nan 8.360 nan 0.000 0.482 124 A N -0.917 121.880 122.820 -0.038 0.000 2.648 124 A HA -0.034 4.284 4.320 -0.003 0.000 0.297 124 A C 0.160 177.741 177.584 -0.005 0.000 1.467 124 A CA 1.185 53.213 52.037 -0.016 0.000 0.731 124 A CB -2.078 16.914 19.000 -0.014 0.000 1.085 124 A HN 1.481 nan 8.150 nan 0.000 0.437 125 A N 1.165 123.983 122.820 -0.003 0.000 2.451 125 A HA 0.581 4.900 4.320 -0.003 0.000 0.266 125 A C -0.576 177.009 177.584 0.002 0.000 1.119 125 A CA -0.367 51.672 52.037 0.004 0.000 0.786 125 A CB -0.373 18.629 19.000 0.004 0.000 1.061 125 A HN 0.663 nan 8.150 nan 0.000 0.503 126 P HA 0.271 nan 4.420 nan 0.000 0.273 126 P C -0.452 176.837 177.300 -0.019 0.000 1.258 126 P CA -0.010 63.085 63.100 -0.007 0.000 0.802 126 P CB 0.353 32.051 31.700 -0.003 0.000 1.040 127 E N -1.177 119.002 120.200 -0.035 0.000 2.227 127 E HA 0.501 4.849 4.350 -0.003 0.000 0.268 127 E C -1.259 175.304 176.600 -0.061 0.000 0.907 127 E CA -1.101 55.274 56.400 -0.042 0.000 0.786 127 E CB 1.215 30.889 29.700 -0.042 0.000 1.191 127 E HN -0.076 nan 8.360 nan 0.000 0.411 128 V N 3.467 123.350 119.914 -0.052 0.000 2.408 128 V HA 0.209 4.327 4.120 -0.003 0.000 0.267 128 V C -0.168 175.888 176.094 -0.063 0.000 1.047 128 V CA -0.311 61.953 62.300 -0.060 0.000 0.937 128 V CB 0.396 32.193 31.823 -0.044 0.000 0.999 128 V HN 0.673 nan 8.190 nan 0.000 0.472 129 M N 4.419 123.968 119.600 -0.085 0.000 2.598 129 M HA 0.645 5.123 4.480 -0.003 0.000 0.317 129 M C 0.068 176.329 176.300 -0.065 0.000 1.201 129 M CA -0.288 54.959 55.300 -0.087 0.000 0.971 129 M CB 1.940 34.450 32.600 -0.150 0.000 1.657 129 M HN 0.815 nan 8.290 nan 0.000 0.470 130 T N -0.280 114.249 114.554 -0.042 0.000 2.864 130 T HA 0.928 5.276 4.350 -0.003 0.000 0.299 130 T C -0.665 174.027 174.700 -0.012 0.000 1.166 130 T CA -0.862 61.224 62.100 -0.023 0.000 1.007 130 T CB 2.123 70.987 68.868 -0.006 0.000 1.219 130 T HN 0.741 nan 8.240 nan 0.000 0.506 131 I N -1.977 118.588 120.570 -0.008 0.000 2.894 131 I HA 0.662 4.830 4.170 -0.003 0.000 0.302 131 I C -0.404 175.715 176.117 0.003 0.000 1.188 131 I CA -1.537 59.755 61.300 -0.012 0.000 1.014 131 I CB 2.337 40.314 38.000 -0.038 0.000 1.242 131 I HN 0.769 nan 8.210 nan 0.000 0.430 132 R N 3.038 123.538 120.500 -0.001 0.000 2.449 132 R HA 0.113 4.452 4.340 -0.003 0.000 0.296 132 R C -1.011 175.308 176.300 0.033 0.000 1.047 132 R CA -0.297 55.820 56.100 0.029 0.000 1.018 132 R CB 0.420 30.730 30.300 0.017 0.000 0.962 132 R HN 0.755 nan 8.270 nan 0.000 0.428 133 Y N 3.990 124.274 120.300 -0.027 0.000 2.729 133 Y HA 0.078 4.627 4.550 -0.002 0.000 0.331 133 Y C 1.102 176.986 175.900 -0.027 0.000 1.208 133 Y CA 1.651 59.734 58.100 -0.027 0.000 1.521 133 Y CB 0.438 38.885 38.460 -0.021 0.000 1.233 133 Y HN 0.952 nan 8.280 nan 0.000 0.539 134 G N 2.897 111.291 108.800 -0.677 0.000 2.175 134 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.244 134 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.244 134 G C 1.011 175.772 174.900 -0.232 0.000 0.982 134 G CA 0.679 45.473 45.100 -0.511 0.000 0.641 134 G HN 1.138 nan 8.290 nan 0.000 0.527 135 S N -0.741 114.849 115.700 -0.183 0.000 2.406 135 S HA 0.318 4.786 4.470 -0.003 0.000 0.228 135 S C 0.968 175.460 174.600 -0.181 0.000 1.020 135 S CA 0.979 59.106 58.200 -0.122 0.000 0.965 135 S CB 0.232 63.371 63.200 -0.102 0.000 0.798 135 S HN 0.606 nan 8.310 nan 0.000 0.488 136 I N 2.235 122.641 120.570 -0.274 0.000 2.390 136 I HA 0.471 4.639 4.170 -0.003 0.000 0.283 136 I C 0.840 176.780 176.117 -0.295 0.000 1.016 136 I CA -0.801 60.239 61.300 -0.432 0.000 1.151 136 I CB 1.334 39.083 38.000 -0.418 0.000 1.293 136 I HN 0.219 nan 8.210 nan 0.000 0.458 137 G N 4.828 113.505 108.800 -0.204 0.000 2.684 137 G HA2 0.129 4.087 3.960 -0.003 0.000 0.255 137 G HA3 0.129 4.087 3.960 -0.003 0.000 0.255 137 G C -0.228 174.614 174.900 -0.096 0.000 1.219 137 G CA -0.508 44.523 45.100 -0.115 0.000 0.901 137 G HN 0.601 nan 8.290 nan 0.000 0.548 138 K N -0.512 119.850 120.400 -0.065 0.000 2.382 138 K HA 0.376 4.694 4.320 -0.003 0.000 0.275 138 K C 1.191 177.779 176.600 -0.019 0.000 1.009 138 K CA 0.678 56.939 56.287 -0.042 0.000 0.970 138 K CB 0.161 32.645 32.500 -0.028 0.000 0.934 138 K HN 1.170 nan 8.250 nan 0.000 0.479 139 G N 2.047 110.838 108.800 -0.015 0.000 2.153 139 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.252 139 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.252 139 G C -0.245 174.662 174.900 0.012 0.000 0.994 139 G CA 0.438 45.538 45.100 -0.001 0.000 0.698 139 G HN 0.578 nan 8.290 nan 0.000 0.521 140 S N -0.327 115.377 115.700 0.007 0.000 2.584 140 S HA 0.583 5.051 4.470 -0.003 0.000 0.273 140 S C 0.642 175.261 174.600 0.032 0.000 1.311 140 S CA -0.394 57.838 58.200 0.053 0.000 1.034 140 S CB 1.020 64.218 63.200 -0.003 0.000 0.939 140 S HN 0.461 nan 8.310 nan 0.000 0.513 141 R N 1.783 122.321 120.500 0.063 0.000 2.247 141 R HA 0.419 4.757 4.340 -0.003 0.000 0.329 141 R C -1.201 175.111 176.300 0.021 0.000 1.014 141 R CA -0.418 55.694 56.100 0.020 0.000 0.907 141 R CB 0.727 31.032 30.300 0.007 0.000 1.146 141 R HN 0.318 nan 8.270 nan 0.000 0.499 142 V N 3.280 123.187 119.914 -0.011 0.000 2.481 142 V HA 0.319 4.438 4.120 -0.003 0.000 0.286 142 V C 0.263 176.312 176.094 -0.074 0.000 1.042 142 V CA -0.889 61.394 62.300 -0.028 0.000 0.928 142 V CB 1.928 33.719 31.823 -0.053 0.000 0.986 142 V HN 0.357 nan 8.190 nan 0.000 0.462 143 V N 5.739 125.584 119.914 -0.113 0.000 2.370 143 V HA 0.386 4.504 4.120 -0.003 0.000 0.283 143 V C -0.256 175.770 176.094 -0.114 0.000 1.023 143 V CA -0.484 61.715 62.300 -0.167 0.000 0.857 143 V CB 1.392 32.990 31.823 -0.373 0.000 0.985 143 V HN 0.576 nan 8.190 nan 0.000 0.443 144 L N 6.087 127.242 121.223 -0.114 0.000 2.312 144 L HA 0.591 4.929 4.340 -0.003 0.000 0.281 144 L C -0.262 176.453 176.870 -0.258 0.000 1.070 144 L CA 0.269 55.015 54.840 -0.157 0.000 0.805 144 L CB 1.259 43.271 42.059 -0.079 0.000 1.174 144 L HN 0.567 nan 8.230 nan 0.000 0.434 145 I N 2.185 122.511 120.570 -0.406 0.000 2.607 145 I HA 0.476 4.644 4.170 -0.003 0.000 0.290 145 I C -1.745 174.110 176.117 -0.438 0.000 1.129 145 I CA -0.193 60.928 61.300 -0.297 0.000 1.042 145 I CB 1.903 39.889 38.000 -0.023 0.000 1.242 145 I HN 0.555 nan 8.210 nan 0.000 0.421 146 D N 4.056 124.281 120.400 -0.293 0.000 2.596 146 D HA 0.225 4.863 4.640 -0.003 0.000 0.262 146 D C -0.047 176.253 176.300 -0.001 0.000 1.210 146 D CA -0.223 53.713 54.000 -0.107 0.000 0.873 146 D CB 2.024 42.794 40.800 -0.051 0.000 1.408 146 D HN 0.632 nan 8.370 nan 0.000 0.441 147 D N -0.243 120.220 120.400 0.105 0.000 2.120 147 D HA -0.037 4.602 4.640 -0.003 0.000 0.202 147 D C 0.332 176.655 176.300 0.038 0.000 0.972 147 D CA 0.882 54.919 54.000 0.062 0.000 0.837 147 D CB 0.125 41.090 40.800 0.274 0.000 0.989 147 D HN 0.089 nan 8.370 nan 0.000 0.469 148 V N 0.912 120.865 119.914 0.064 0.000 2.588 148 V HA 0.308 4.427 4.120 -0.003 0.000 0.304 148 V C -0.801 175.325 176.094 0.054 0.000 1.042 148 V CA -1.066 61.254 62.300 0.034 0.000 0.877 148 V CB 2.226 34.047 31.823 -0.004 0.000 0.996 148 V HN 0.136 nan 8.190 nan 0.000 0.425 149 L N 4.813 126.060 121.223 0.040 0.000 2.272 149 L HA 0.761 5.099 4.340 -0.003 0.000 0.284 149 L C 0.562 177.442 176.870 0.015 0.000 1.045 149 L CA 0.526 55.401 54.840 0.057 0.000 0.842 149 L CB 0.689 42.787 42.059 0.064 0.000 1.224 149 L HN 0.782 nan 8.230 nan 0.000 0.430 150 A N 2.768 125.602 122.820 0.022 0.000 2.383 150 A HA 0.163 4.481 4.320 -0.003 0.000 0.225 150 A C 1.584 179.165 177.584 -0.006 0.000 1.946 150 A CA 0.937 52.977 52.037 0.005 0.000 0.739 150 A CB -0.580 18.430 19.000 0.016 0.000 1.405 150 A HN 0.678 nan 8.150 nan 0.000 0.548 151 T N -3.866 110.690 114.554 0.003 0.000 3.067 151 T HA 0.404 4.752 4.350 -0.003 0.000 0.257 151 T C 1.444 176.134 174.700 -0.017 0.000 1.105 151 T CA 1.263 63.355 62.100 -0.012 0.000 1.104 151 T CB 0.343 69.212 68.868 0.001 0.000 0.925 151 T HN 1.977 nan 8.240 nan 0.000 0.498 152 G N 0.588 109.393 108.800 0.008 0.000 2.199 152 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.254 152 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.254 152 G C 1.206 176.124 174.900 0.029 0.000 0.982 152 G CA 0.092 45.207 45.100 0.025 0.000 0.632 152 G HN 0.888 nan 8.290 nan 0.000 0.529 153 G N -0.075 108.734 108.800 0.014 0.000 2.475 153 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.220 153 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.220 153 G C 1.642 176.509 174.900 -0.055 0.000 1.125 153 G CA 2.443 47.542 45.100 -0.001 0.000 0.755 153 G HN 0.724 nan 8.290 nan 0.000 0.565 154 T N 1.395 115.905 114.554 -0.074 0.000 2.809 154 T HA 0.186 4.534 4.350 -0.003 0.000 0.260 154 T C 2.838 177.333 174.700 -0.340 0.000 1.039 154 T CA 1.133 63.094 62.100 -0.231 0.000 1.141 154 T CB -0.356 68.375 68.868 -0.229 0.000 0.869 154 T HN 0.348 nan 8.240 nan 0.000 0.437 155 A N 1.490 124.286 122.820 -0.039 0.000 1.978 155 A HA -0.047 4.271 4.320 -0.003 0.000 0.220 155 A C 2.211 179.799 177.584 0.006 0.000 1.170 155 A CA 1.144 53.282 52.037 0.169 0.000 0.636 155 A CB -0.810 18.399 19.000 0.348 0.000 0.810 155 A HN 0.350 nan 8.150 nan 0.000 0.448 156 L N -0.152 121.041 121.223 -0.049 0.000 2.046 156 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 156 L C 2.599 179.370 176.870 -0.165 0.000 1.077 156 L CA 2.346 57.120 54.840 -0.110 0.000 0.747 156 L CB -0.854 41.188 42.059 -0.030 0.000 0.896 156 L HN 0.319 nan 8.230 nan 0.000 0.432 157 S N -0.457 115.132 115.700 -0.185 0.000 2.368 157 S HA -0.116 4.352 4.470 -0.003 0.000 0.225 157 S C 1.934 176.424 174.600 -0.182 0.000 1.030 157 S CA 1.009 59.092 58.200 -0.196 0.000 0.999 157 S CB -0.843 62.217 63.200 -0.232 0.000 0.844 157 S HN 0.668 nan 8.310 nan 0.000 0.459 158 G N 2.030 110.701 108.800 -0.216 0.000 2.459 158 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.217 158 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.217 158 G C 1.314 176.191 174.900 -0.038 0.000 1.183 158 G CA 0.801 45.861 45.100 -0.067 0.000 0.776 158 G HN 0.446 nan 8.290 nan 0.000 0.552 159 L N -0.208 120.958 121.223 -0.094 0.000 2.046 159 L HA -0.122 4.217 4.340 -0.003 0.000 0.208 159 L C 3.133 179.946 176.870 -0.095 0.000 1.077 159 L CA 1.240 55.990 54.840 -0.150 0.000 0.747 159 L CB -0.604 41.216 42.059 -0.397 0.000 0.896 159 L HN 0.300 nan 8.230 nan 0.000 0.432 160 Q N -0.030 119.709 119.800 -0.102 0.000 2.124 160 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 160 Q C 2.388 178.383 176.000 -0.009 0.000 0.977 160 Q CA 1.211 57.009 55.803 -0.009 0.000 0.850 160 Q CB -0.080 28.632 28.738 -0.043 0.000 0.901 160 Q HN 0.531 nan 8.270 nan 0.000 0.429 161 L N -0.368 120.831 121.223 -0.040 0.000 2.072 161 L HA -0.144 4.194 4.340 -0.003 0.000 0.205 161 L C 2.296 179.146 176.870 -0.033 0.000 1.079 161 L CA 0.622 55.440 54.840 -0.036 0.000 0.752 161 L CB -0.312 41.717 42.059 -0.050 0.000 0.906 161 L HN 0.080 nan 8.230 nan 0.000 0.436 162 V N -0.068 119.827 119.914 -0.031 0.000 2.358 162 V HA -0.275 3.843 4.120 -0.003 0.000 0.246 162 V C 2.461 178.547 176.094 -0.014 0.000 1.047 162 V CA 1.894 64.171 62.300 -0.037 0.000 1.035 162 V CB -0.381 31.423 31.823 -0.031 0.000 0.658 162 V HN 0.502 nan 8.190 nan 0.000 0.452 163 E N 0.615 120.829 120.200 0.024 0.000 2.031 163 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 163 E C 2.185 178.805 176.600 0.033 0.000 0.994 163 E CA 1.471 57.906 56.400 0.058 0.000 0.800 163 E CB -0.280 29.501 29.700 0.135 0.000 0.752 163 E HN 0.536 nan 8.360 nan 0.000 0.447 164 A N 0.242 123.077 122.820 0.026 0.000 2.125 164 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 164 A C 2.055 179.642 177.584 0.005 0.000 1.156 164 A CA 1.461 53.510 52.037 0.021 0.000 0.671 164 A CB -0.176 18.836 19.000 0.020 0.000 0.794 164 A HN 0.215 nan 8.150 nan 0.000 0.459 165 S N -0.360 115.325 115.700 -0.025 0.000 2.660 165 S HA 0.173 4.641 4.470 -0.003 0.000 0.227 165 S C 0.116 174.681 174.600 -0.059 0.000 0.948 165 S CA 0.276 58.437 58.200 -0.065 0.000 0.948 165 S CB -0.158 62.973 63.200 -0.115 0.000 0.779 165 S HN 0.586 nan 8.310 nan 0.000 0.487 166 D N 1.151 121.536 120.400 -0.025 0.000 2.708 166 D HA -0.168 4.470 4.640 -0.003 0.000 0.236 166 D C -0.074 176.210 176.300 -0.027 0.000 1.146 166 D CA 0.893 54.883 54.000 -0.016 0.000 0.662 166 D CB -1.178 39.613 40.800 -0.014 0.000 1.059 166 D HN 0.545 nan 8.370 nan 0.000 0.428 167 A N -1.128 121.673 122.820 -0.031 0.000 2.437 167 A HA 0.841 5.159 4.320 -0.003 0.000 0.292 167 A C -0.222 177.353 177.584 -0.015 0.000 1.173 167 A CA -0.084 51.931 52.037 -0.037 0.000 0.785 167 A CB 2.034 20.986 19.000 -0.080 0.000 1.351 167 A HN 0.728 nan 8.150 nan 0.000 0.431 168 V N -1.444 118.462 119.914 -0.013 0.000 2.680 168 V HA 0.763 4.881 4.120 -0.003 0.000 0.309 168 V C -0.491 175.595 176.094 -0.013 0.000 1.052 168 V CA -0.773 61.527 62.300 -0.001 0.000 0.908 168 V CB 1.253 33.079 31.823 0.005 0.000 1.001 168 V HN 0.665 nan 8.190 nan 0.000 0.431 169 V N 5.292 125.200 119.914 -0.010 0.000 2.408 169 V HA 0.154 4.272 4.120 -0.003 0.000 0.267 169 V C 1.291 177.359 176.094 -0.043 0.000 1.047 169 V CA 0.188 62.466 62.300 -0.036 0.000 0.937 169 V CB 0.972 32.766 31.823 -0.049 0.000 0.999 169 V HN 0.883 nan 8.190 nan 0.000 0.472 170 V N 4.171 124.054 119.914 -0.053 0.000 2.270 170 V HA -0.046 4.072 4.120 -0.003 0.000 0.245 170 V C 0.765 176.820 176.094 -0.065 0.000 1.043 170 V CA 1.849 64.121 62.300 -0.046 0.000 1.014 170 V CB -0.581 31.213 31.823 -0.047 0.000 0.645 170 V HN 1.107 nan 8.190 nan 0.000 0.447 171 E N -1.191 118.951 120.200 -0.097 0.000 2.393 171 E HA 0.363 4.712 4.350 -0.003 0.000 0.282 171 E C -0.969 175.524 176.600 -0.180 0.000 1.096 171 E CA -0.833 55.478 56.400 -0.148 0.000 0.866 171 E CB 1.107 30.745 29.700 -0.103 0.000 1.232 171 E HN 0.084 nan 8.360 nan 0.000 0.431 172 M N 3.036 122.457 119.600 -0.298 0.000 2.061 172 M HA 0.390 4.868 4.480 -0.003 0.000 0.346 172 M C -1.855 174.382 176.300 -0.106 0.000 1.112 172 M CA -0.725 54.431 55.300 -0.240 0.000 1.021 172 M CB 1.399 33.756 32.600 -0.405 0.000 1.530 172 M HN 0.471 nan 8.290 nan 0.000 0.437 173 V N 5.960 125.836 119.914 -0.063 0.000 2.483 173 V HA 0.946 5.064 4.120 -0.003 0.000 0.295 173 V C -0.869 175.214 176.094 -0.018 0.000 1.035 173 V CA 0.140 62.438 62.300 -0.003 0.000 0.896 173 V CB 1.715 33.575 31.823 0.061 0.000 0.986 173 V HN 1.062 nan 8.190 nan 0.000 0.447 174 S N 6.755 122.465 115.700 0.016 0.000 2.549 174 S HA 0.554 5.022 4.470 -0.003 0.000 0.280 174 S C 0.495 175.079 174.600 -0.027 0.000 1.109 174 S CA -0.899 57.294 58.200 -0.012 0.000 0.905 174 S CB 1.660 64.881 63.200 0.035 0.000 1.081 174 S HN 0.521 nan 8.310 nan 0.000 0.477 175 I N 0.833 121.341 120.570 -0.104 0.000 2.163 175 I HA 0.130 4.299 4.170 -0.003 0.000 0.240 175 I C 0.858 176.978 176.117 0.006 0.000 1.081 175 I CA 1.304 62.544 61.300 -0.100 0.000 1.353 175 I CB -0.933 36.941 38.000 -0.209 0.000 1.054 175 I HN 0.664 nan 8.210 nan 0.000 0.407 176 L N 0.052 121.281 121.223 0.010 0.000 2.354 176 L HA 0.481 4.820 4.340 -0.003 0.000 0.269 176 L C -0.127 176.719 176.870 -0.039 0.000 1.005 176 L CA -0.170 54.645 54.840 -0.042 0.000 0.819 176 L CB 1.856 43.819 42.059 -0.160 0.000 1.311 176 L HN 0.218 nan 8.230 nan 0.000 0.423 177 S N 3.980 119.651 115.700 -0.049 0.000 2.570 177 S HA 0.708 5.176 4.470 -0.003 0.000 0.286 177 S C -0.827 173.740 174.600 -0.054 0.000 1.099 177 S CA -0.824 57.356 58.200 -0.033 0.000 0.913 177 S CB 1.721 64.918 63.200 -0.005 0.000 1.085 177 S HN 0.456 nan 8.310 nan 0.000 0.480 178 I N 2.761 123.307 120.570 -0.041 0.000 2.557 178 I HA 0.313 4.481 4.170 -0.003 0.000 0.277 178 I C -1.691 174.428 176.117 0.003 0.000 1.106 178 I CA -2.451 58.835 61.300 -0.024 0.000 1.180 178 I CB 0.143 38.137 38.000 -0.009 0.000 1.392 178 I HN 0.531 nan 8.210 nan 0.000 0.506 179 P HA -0.255 nan 4.420 nan 0.000 0.219 179 P C 1.651 178.963 177.300 0.020 0.000 1.144 179 P CA 1.377 64.474 63.100 -0.005 0.000 0.806 179 P CB 0.154 31.854 31.700 -0.000 0.000 0.771 180 F N 1.097 121.005 119.950 -0.071 0.000 2.171 180 F HA -0.100 4.425 4.527 -0.003 0.000 0.300 180 F C 2.034 177.799 175.800 -0.058 0.000 1.090 180 F CA 1.219 59.181 58.000 -0.063 0.000 1.293 180 F CB -0.863 38.098 39.000 -0.065 0.000 1.013 180 F HN -0.269 nan 8.300 nan 0.000 0.486 181 L N 0.221 121.380 121.223 -0.106 0.000 2.622 181 L HA -0.084 4.255 4.340 -0.003 0.000 0.233 181 L C 1.140 177.886 176.870 -0.206 0.000 1.156 181 L CA 0.593 55.324 54.840 -0.181 0.000 0.866 181 L CB -0.794 41.239 42.059 -0.044 0.000 0.980 181 L HN 0.081 nan 8.230 nan 0.000 0.448 182 K N -0.500 119.779 120.400 -0.202 0.000 3.012 182 K HA -0.305 4.013 4.320 -0.003 0.000 0.259 182 K C 1.370 177.855 176.600 -0.192 0.000 0.989 182 K CA 0.223 56.397 56.287 -0.188 0.000 0.728 182 K CB -0.902 31.479 32.500 -0.198 0.000 1.260 182 K HN 0.464 nan 8.250 nan 0.000 0.480 183 A N 0.283 122.984 122.820 -0.198 0.000 1.883 183 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 183 A C 2.331 179.665 177.584 -0.417 0.000 1.186 183 A CA 2.057 53.953 52.037 -0.235 0.000 0.624 183 A CB -0.571 18.318 19.000 -0.186 0.000 0.822 183 A HN 0.621 nan 8.150 nan 0.000 0.444 184 A N -0.597 121.874 122.820 -0.582 0.000 1.940 184 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 184 A C 1.914 179.140 177.584 -0.596 0.000 1.176 184 A CA 2.080 53.534 52.037 -0.971 0.000 0.631 184 A CB -0.480 18.064 19.000 -0.760 0.000 0.814 184 A HN 0.537 nan 8.150 nan 0.000 0.446 185 E N -0.032 119.997 120.200 -0.285 0.000 2.028 185 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 185 E C 2.079 178.630 176.600 -0.082 0.000 0.988 185 E CA 1.538 57.870 56.400 -0.113 0.000 0.799 185 E CB -0.155 29.488 29.700 -0.095 0.000 0.755 185 E HN 0.602 nan 8.360 nan 0.000 0.447 186 K N 0.070 120.400 120.400 -0.117 0.000 2.097 186 K HA -0.101 4.218 4.320 -0.003 0.000 0.206 186 K C 2.127 178.713 176.600 -0.024 0.000 1.049 186 K CA 1.161 57.406 56.287 -0.070 0.000 0.933 186 K CB -0.172 32.281 32.500 -0.079 0.000 0.717 186 K HN 0.148 nan 8.250 nan 0.000 0.442 187 I N 0.030 120.560 120.570 -0.066 0.000 2.252 187 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 187 I C 1.861 178.097 176.117 0.199 0.000 1.102 187 I CA 1.367 62.696 61.300 0.049 0.000 1.385 187 I CB -0.347 37.644 38.000 -0.015 0.000 1.064 187 I HN 0.289 nan 8.210 nan 0.000 0.414 188 H N -0.217 118.920 119.070 0.111 0.000 2.521 188 H HA -0.072 4.482 4.556 -0.003 0.000 0.286 188 H C 1.908 177.287 175.328 0.085 0.000 1.034 188 H CA 1.089 57.217 56.048 0.134 0.000 1.278 188 H CB 0.245 30.059 29.762 0.086 0.000 1.386 188 H HN 0.368 nan 8.280 nan 0.000 0.567 189 S N -1.076 114.722 115.700 0.164 0.000 2.666 189 S HA 0.027 4.495 4.470 -0.003 0.000 0.239 189 S C 0.697 175.316 174.600 0.033 0.000 1.031 189 S CA -0.457 57.788 58.200 0.076 0.000 1.015 189 S CB 0.575 63.798 63.200 0.039 0.000 0.981 189 S HN 0.077 nan 8.310 nan 0.000 0.547 190 T N 2.885 117.467 114.554 0.048 0.000 2.901 190 T HA 0.454 4.802 4.350 -0.003 0.000 0.301 190 T C 0.604 175.280 174.700 -0.039 0.000 1.012 190 T CA 0.765 62.848 62.100 -0.028 0.000 1.135 190 T CB -0.004 68.840 68.868 -0.041 0.000 0.936 190 T HN 1.520 nan 8.240 nan 0.000 0.539 191 A N 5.245 127.999 122.820 -0.111 0.000 2.303 191 A HA -0.172 4.146 4.320 -0.003 0.000 0.286 191 A C 0.993 178.538 177.584 -0.065 0.000 1.429 191 A CA 0.875 52.860 52.037 -0.087 0.000 0.738 191 A CB -2.261 16.707 19.000 -0.053 0.000 1.149 191 A HN 1.143 nan 8.150 nan 0.000 0.364 192 N N -1.071 117.599 118.700 -0.050 0.000 2.693 192 N HA -0.245 4.493 4.740 -0.003 0.000 0.249 192 N C 0.379 175.867 175.510 -0.037 0.000 1.119 192 N CA 1.566 54.592 53.050 -0.040 0.000 0.717 192 N CB -1.294 37.169 38.487 -0.040 0.000 1.071 192 N HN 1.758 nan 8.380 nan 0.000 0.555 193 S N -2.186 113.501 115.700 -0.021 0.000 3.749 193 S HA -0.264 4.204 4.470 -0.003 0.000 0.348 193 S C 1.239 175.817 174.600 -0.036 0.000 1.045 193 S CA 1.171 59.376 58.200 0.007 0.000 1.051 193 S CB -1.036 62.172 63.200 0.012 0.000 0.898 193 S HN 0.747 nan 8.310 nan 0.000 0.472 194 R N -0.150 120.259 120.500 -0.151 0.000 2.316 194 R HA 0.045 4.383 4.340 -0.003 0.000 0.202 194 R C 0.852 176.941 176.300 -0.353 0.000 1.029 194 R CA 1.176 57.098 56.100 -0.297 0.000 1.018 194 R CB -0.323 29.703 30.300 -0.457 0.000 0.888 194 R HN 0.642 nan 8.270 nan 0.000 0.471 195 Y N 0.578 120.957 120.300 0.131 0.000 2.660 195 Y HA 0.260 4.808 4.550 -0.003 0.000 0.254 195 Y C 1.773 177.836 175.900 0.271 0.000 1.176 195 Y CA -0.777 57.436 58.100 0.188 0.000 1.195 195 Y CB 0.731 39.324 38.460 0.221 0.000 1.190 195 Y HN -0.035 nan 8.280 nan 0.000 0.535 196 K N 0.905 121.451 120.400 0.243 0.000 2.103 196 K HA -0.206 4.113 4.320 -0.003 0.000 0.207 196 K C 0.541 177.141 176.600 -0.000 0.000 1.048 196 K CA 2.123 58.465 56.287 0.090 0.000 0.930 196 K CB 0.021 32.528 32.500 0.011 0.000 0.716 196 K HN 0.335 nan 8.250 nan 0.000 0.444 197 D N 0.793 121.250 120.400 0.094 0.000 2.347 197 D HA -0.031 4.607 4.640 -0.003 0.000 0.215 197 D C 0.488 176.870 176.300 0.137 0.000 0.976 197 D CA 0.265 54.312 54.000 0.078 0.000 0.884 197 D CB 0.132 40.972 40.800 0.066 0.000 0.915 197 D HN 0.152 nan 8.370 nan 0.000 0.526 198 I N 2.131 122.850 120.570 0.249 0.000 2.581 198 I HA -0.027 4.142 4.170 -0.003 0.000 0.285 198 I C 0.949 177.200 176.117 0.225 0.000 1.129 198 I CA -0.106 61.298 61.300 0.173 0.000 1.397 198 I CB -0.113 37.965 38.000 0.130 0.000 1.399 198 I HN -0.214 nan 8.210 nan 0.000 0.537 199 K N 6.501 126.923 120.400 0.038 0.000 2.218 199 K HA 0.385 4.703 4.320 -0.003 0.000 0.276 199 K C -1.425 175.091 176.600 -0.141 0.000 1.022 199 K CA -0.260 56.098 56.287 0.118 0.000 0.946 199 K CB 0.697 33.238 32.500 0.068 0.000 1.000 199 K HN 0.241 nan 8.250 nan 0.000 0.468 200 F N 4.919 124.992 119.950 0.205 0.000 2.507 200 F HA 0.416 4.942 4.527 -0.002 0.000 0.325 200 F C 0.019 175.887 175.800 0.114 0.000 1.116 200 F CA -0.902 57.166 58.000 0.113 0.000 0.930 200 F CB 1.468 40.512 39.000 0.073 0.000 1.146 200 F HN 0.360 nan 8.300 nan 0.000 0.447 201 I N -0.239 120.423 120.570 0.155 0.000 2.582 201 I HA 0.796 4.965 4.170 -0.003 0.000 0.292 201 I C -1.027 175.163 176.117 0.121 0.000 1.066 201 I CA -0.349 60.972 61.300 0.035 0.000 1.053 201 I CB 2.226 39.961 38.000 -0.441 0.000 1.241 201 I HN 0.360 nan 8.210 nan 0.000 0.421 202 S N 4.819 120.650 115.700 0.218 0.000 2.526 202 S HA 0.588 5.056 4.470 -0.003 0.000 0.293 202 S C 0.596 175.337 174.600 0.235 0.000 1.092 202 S CA -0.794 57.515 58.200 0.181 0.000 0.980 202 S CB 2.081 65.356 63.200 0.125 0.000 1.048 202 S HN 0.722 nan 8.310 nan 0.000 0.483 203 L N 1.963 123.256 121.223 0.117 0.000 2.446 203 L HA 0.380 4.718 4.340 -0.003 0.000 0.219 203 L C -0.181 176.672 176.870 -0.029 0.000 1.116 203 L CA 0.535 55.381 54.840 0.010 0.000 0.844 203 L CB -0.049 41.969 42.059 -0.068 0.000 0.970 203 L HN 0.374 nan 8.230 nan 0.000 0.457 204 L N -1.758 119.469 121.223 0.006 0.000 2.612 204 L HA 0.379 4.718 4.340 -0.003 0.000 0.256 204 L C -0.729 176.125 176.870 -0.028 0.000 0.949 204 L CA -0.089 54.742 54.840 -0.015 0.000 0.867 204 L CB 2.265 44.319 42.059 -0.008 0.000 1.417 204 L HN -0.229 nan 8.230 nan 0.000 0.414 205 S N 0.809 116.487 115.700 -0.036 0.000 2.565 205 S HA 0.317 4.785 4.470 -0.003 0.000 0.290 205 S C 0.536 175.082 174.600 -0.089 0.000 1.150 205 S CA -0.030 58.141 58.200 -0.048 0.000 1.058 205 S CB 0.887 64.071 63.200 -0.026 0.000 1.032 205 S HN 0.810 nan 8.310 nan 0.000 0.510 206 D N 2.517 122.848 120.400 -0.114 0.000 2.371 206 D HA -0.098 4.540 4.640 -0.003 0.000 0.221 206 D C 0.435 176.654 176.300 -0.134 0.000 0.986 206 D CA 0.513 54.415 54.000 -0.162 0.000 0.899 206 D CB -0.075 40.611 40.800 -0.191 0.000 0.902 206 D HN 0.499 nan 8.370 nan 0.000 0.530 207 D N 1.188 121.534 120.400 -0.089 0.000 2.178 207 D HA -0.052 4.586 4.640 -0.003 0.000 0.202 207 D C 2.018 178.283 176.300 -0.059 0.000 0.974 207 D CA 1.305 55.263 54.000 -0.072 0.000 0.841 207 D CB -0.169 40.605 40.800 -0.043 0.000 0.953 207 D HN 0.397 nan 8.370 nan 0.000 0.478 208 A N 0.174 122.962 122.820 -0.053 0.000 2.119 208 A HA 0.031 4.349 4.320 -0.003 0.000 0.217 208 A C 1.130 178.703 177.584 -0.019 0.000 1.153 208 A CA 0.179 52.197 52.037 -0.032 0.000 0.692 208 A CB -0.233 18.751 19.000 -0.026 0.000 0.799 208 A HN 0.162 nan 8.150 nan 0.000 0.458 209 L N 1.702 122.899 121.223 -0.043 0.000 2.278 209 L HA 0.288 4.626 4.340 -0.003 0.000 0.287 209 L C 0.936 177.839 176.870 0.054 0.000 1.072 209 L CA -0.399 54.449 54.840 0.014 0.000 0.819 209 L CB 1.080 43.122 42.059 -0.028 0.000 1.176 209 L HN 0.439 nan 8.230 nan 0.000 0.435 210 T N -1.728 112.906 114.554 0.134 0.000 2.780 210 T HA 0.274 4.622 4.350 -0.003 0.000 0.263 210 T C 0.933 175.811 174.700 0.297 0.000 0.993 210 T CA -0.676 61.516 62.100 0.153 0.000 1.010 210 T CB 1.056 69.970 68.868 0.076 0.000 1.642 210 T HN 0.378 nan 8.240 nan 0.000 0.587 211 E N 0.648 120.962 120.200 0.191 0.000 2.150 211 E HA -0.073 4.275 4.350 -0.003 0.000 0.193 211 E C 1.993 178.602 176.600 0.015 0.000 0.985 211 E CA 0.980 57.471 56.400 0.151 0.000 0.814 211 E CB -0.293 29.458 29.700 0.086 0.000 0.752 211 E HN 0.704 nan 8.360 nan 0.000 0.466 212 E N 0.438 120.649 120.200 0.017 0.000 2.331 212 E HA -0.152 4.197 4.350 -0.003 0.000 0.199 212 E C 0.957 177.510 176.600 -0.077 0.000 1.008 212 E CA 0.679 57.059 56.400 -0.033 0.000 0.843 212 E CB -0.192 29.504 29.700 -0.007 0.000 0.761 212 E HN 0.245 nan 8.360 nan 0.000 0.507 213 N N -0.446 118.221 118.700 -0.055 0.000 2.280 213 N HA 0.029 4.767 4.740 -0.003 0.000 0.192 213 N C -0.275 174.902 175.510 -0.555 0.000 1.109 213 N CA -0.144 52.832 53.050 -0.122 0.000 0.855 213 N CB 0.462 39.025 38.487 0.126 0.000 0.974 213 N HN -0.006 nan 8.380 nan 0.000 0.482 214 C N 0.342 119.164 119.300 -0.797 0.000 2.576 214 C HA 0.402 4.860 4.460 -0.003 0.000 0.401 214 C C 1.863 176.316 174.990 -0.894 0.000 1.314 214 C CA -0.415 57.788 59.018 -1.359 0.000 1.855 214 C CB -0.519 26.503 27.740 -1.198 0.000 2.537 214 C HN 0.598 nan 8.230 nan 0.000 0.578 215 G N 3.698 111.840 108.800 -1.097 0.000 3.088 215 G HA2 0.093 4.051 3.960 -0.003 0.000 0.217 215 G HA3 0.093 4.051 3.960 -0.003 0.000 0.217 215 G C 0.149 174.676 174.900 -0.622 0.000 1.159 215 G CA -0.026 44.558 45.100 -0.860 0.000 0.760 215 G HN 0.812 nan 8.290 nan 0.000 0.550 216 D N 1.328 121.318 120.400 -0.682 0.000 2.493 216 D HA 0.121 4.759 4.640 -0.003 0.000 0.240 216 D C 0.311 176.185 176.300 -0.709 0.000 1.142 216 D CA 0.582 54.083 54.000 -0.831 0.000 0.872 216 D CB 1.071 41.570 40.800 -0.502 0.000 1.173 216 D HN -0.074 nan 8.370 nan 0.000 0.467 217 S N 2.295 117.431 115.700 -0.940 0.000 2.488 217 S HA 0.049 4.518 4.470 -0.003 0.000 0.278 217 S C 0.556 175.102 174.600 -0.089 0.000 1.259 217 S CA -0.391 57.603 58.200 -0.344 0.000 1.061 217 S CB 0.583 63.659 63.200 -0.206 0.000 0.910 217 S HN 0.162 nan 8.310 nan 0.000 0.491 218 K N 3.119 123.491 120.400 -0.046 0.000 2.298 218 K HA 0.172 4.491 4.320 -0.003 0.000 0.280 218 K C 0.528 177.191 176.600 0.105 0.000 1.032 218 K CA -0.366 55.937 56.287 0.027 0.000 0.958 218 K CB 0.257 32.748 32.500 -0.013 0.000 0.978 218 K HN 0.589 nan 8.250 nan 0.000 0.472 219 N N 0.799 119.572 118.700 0.120 0.000 2.778 219 N HA -0.281 4.457 4.740 -0.003 0.000 0.249 219 N C -0.703 174.903 175.510 0.160 0.000 1.069 219 N CA 0.948 54.066 53.050 0.112 0.000 0.831 219 N CB -1.409 37.123 38.487 0.074 0.000 1.142 219 N HN 0.615 nan 8.380 nan 0.000 0.573 220 Y N 1.962 122.333 120.300 0.118 0.000 2.436 220 Y HA 0.172 4.721 4.550 -0.003 0.000 0.336 220 Y C 1.440 177.405 175.900 0.110 0.000 1.049 220 Y CA 0.902 59.087 58.100 0.142 0.000 1.294 220 Y CB 0.655 39.277 38.460 0.270 0.000 1.179 220 Y HN 0.135 nan 8.280 nan 0.000 0.520 221 T N 2.121 116.377 114.554 -0.497 0.000 3.331 221 T HA 0.499 4.847 4.350 -0.003 0.000 0.282 221 T C 0.352 174.714 174.700 -0.564 0.000 1.010 221 T CA -0.097 61.760 62.100 -0.405 0.000 0.928 221 T CB -0.230 68.528 68.868 -0.184 0.000 1.154 221 T HN 0.735 nan 8.240 nan 0.000 0.516 222 G N 1.893 110.009 108.800 -1.140 0.000 2.887 222 G HA2 0.776 4.735 3.960 -0.003 0.000 0.277 222 G HA3 0.776 4.735 3.960 -0.003 0.000 0.277 222 G C -2.583 172.133 174.900 -0.306 0.000 1.346 222 G CA -1.702 43.011 45.100 -0.646 0.000 1.058 222 G HN 0.278 nan 8.290 nan 0.000 0.535 223 P HA 0.226 nan 4.420 nan 0.000 0.274 223 P C 0.206 177.568 177.300 0.104 0.000 1.256 223 P CA -0.442 62.662 63.100 0.006 0.000 0.795 223 P CB 2.079 33.783 31.700 0.006 0.000 1.038 224 R N 0.129 120.618 120.500 -0.017 0.000 2.112 224 R HA 0.113 4.452 4.340 -0.003 0.000 0.216 224 R C 0.043 176.328 176.300 -0.026 0.000 1.080 224 R CA 0.685 56.745 56.100 -0.066 0.000 0.996 224 R CB 0.060 30.263 30.300 -0.162 0.000 0.902 224 R HN 0.287 nan 8.270 nan 0.000 0.449 225 V N 2.848 122.749 119.914 -0.021 0.000 2.370 225 V HA 0.333 4.451 4.120 -0.003 0.000 0.283 225 V C -0.440 175.657 176.094 0.005 0.000 1.023 225 V CA -0.629 61.662 62.300 -0.015 0.000 0.857 225 V CB 1.581 33.388 31.823 -0.027 0.000 0.985 225 V HN 0.131 nan 8.190 nan 0.000 0.443 226 L N 4.152 125.382 121.223 0.011 0.000 2.334 226 L HA 0.637 4.975 4.340 -0.003 0.000 0.276 226 L C 0.663 177.539 176.870 0.010 0.000 1.014 226 L CA -0.433 54.419 54.840 0.020 0.000 0.815 226 L CB 2.054 44.132 42.059 0.032 0.000 1.268 226 L HN 0.742 nan 8.230 nan 0.000 0.428 227 S N -0.246 115.461 115.700 0.011 0.000 2.614 227 S HA 0.113 4.581 4.470 -0.003 0.000 0.265 227 S C 1.079 175.684 174.600 0.010 0.000 1.303 227 S CA -0.816 57.389 58.200 0.008 0.000 1.000 227 S CB 1.234 64.439 63.200 0.008 0.000 0.935 227 S HN 0.717 nan 8.310 nan 0.000 0.551 228 C N 1.543 120.848 119.300 0.008 0.000 2.429 228 C HA 0.053 4.511 4.460 -0.003 0.000 0.277 228 C C 2.915 177.910 174.990 0.009 0.000 1.262 228 C CA 1.079 60.103 59.018 0.009 0.000 1.733 228 C CB -1.985 25.761 27.740 0.009 0.000 2.010 228 C HN 1.060 nan 8.230 nan 0.000 0.483 229 G N 0.420 109.227 108.800 0.011 0.000 2.402 229 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.216 229 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.216 229 G C 1.127 176.034 174.900 0.011 0.000 1.162 229 G CA 1.086 46.194 45.100 0.013 0.000 0.777 229 G HN 0.474 nan 8.290 nan 0.000 0.539 230 D N 0.042 120.451 120.400 0.016 0.000 2.263 230 D HA -0.059 4.579 4.640 -0.003 0.000 0.208 230 D C 2.556 178.872 176.300 0.026 0.000 0.971 230 D CA 0.471 54.484 54.000 0.021 0.000 0.867 230 D CB 0.105 40.920 40.800 0.024 0.000 0.929 230 D HN 0.289 nan 8.370 nan 0.000 0.492 231 V N 0.187 120.116 119.914 0.024 0.000 2.685 231 V HA -0.011 4.108 4.120 -0.003 0.000 0.244 231 V C 2.506 178.639 176.094 0.065 0.000 1.054 231 V CA 0.347 62.673 62.300 0.044 0.000 1.076 231 V CB -0.046 31.796 31.823 0.032 0.000 0.725 231 V HN 0.152 nan 8.190 nan 0.000 0.467 232 L N 0.691 121.900 121.223 -0.023 0.000 2.046 232 L HA -0.115 4.224 4.340 -0.003 0.000 0.208 232 L C 2.384 178.953 176.870 -0.501 0.000 1.077 232 L CA 1.673 56.355 54.840 -0.264 0.000 0.747 232 L CB -0.467 41.407 42.059 -0.309 0.000 0.896 232 L HN 0.388 nan 8.230 nan 0.000 0.432 233 A N -0.919 121.813 122.820 -0.148 0.000 2.261 233 A HA -0.063 4.256 4.320 -0.003 0.000 0.208 233 A C 1.468 179.039 177.584 -0.021 0.000 1.223 233 A CA 0.492 52.506 52.037 -0.039 0.000 0.833 233 A CB -0.415 18.603 19.000 0.029 0.000 0.830 233 A HN 0.452 nan 8.150 nan 0.000 0.483 234 E N 0.507 120.711 120.200 0.007 0.000 2.465 234 E HA 0.074 4.422 4.350 -0.003 0.000 0.195 234 E C -0.443 176.256 176.600 0.164 0.000 1.028 234 E CA -0.089 56.364 56.400 0.089 0.000 0.899 234 E CB 0.149 29.912 29.700 0.105 0.000 1.032 234 E HN 0.896 nan 8.360 nan 0.000 0.468 235 H N -2.083 116.992 119.070 0.008 0.000 3.123 235 H HA 0.286 4.841 4.556 -0.003 0.000 0.346 235 H C -3.328 172.061 175.328 0.102 0.000 1.138 235 H CA -2.526 53.537 56.048 0.025 0.000 1.273 235 H CB 0.397 30.153 29.762 -0.011 0.000 1.926 235 H HN -0.251 nan 8.280 nan 0.000 0.524 236 P HA 0.100 nan 4.420 nan 0.000 0.262 236 P C -0.196 177.194 177.300 0.150 0.000 1.199 236 P CA 0.801 63.956 63.100 0.091 0.000 0.763 236 P CB 0.122 31.867 31.700 0.075 0.000 0.790 237 H N 0.000 119.008 119.070 -0.103 0.000 2.539 237 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 237 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 237 H CB 0.000 29.696 29.762 -0.109 0.000 1.292 237 H HN 0.000 nan 8.280 nan 0.000 0.496