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 3i9v_1_6 DATA FIRST_RESID 15 DATA SEQUENCE EREGILFTTL EKLVAWGRSN SLWPATFGLA CCAIEMMAST DARXXXXXXX DATA SEQUENCE XXXXXXXXXQ ADVMIVAGRL SKKMAPVMRR VWEQMPDPKW VISMGACASS DATA SEQUENCE GGMFNNYAIV QNVDSVVPVD VYVPGCPPRP EALIYAVMQL QKKVRGQAYN DATA SEQUENCE ERGERLPPVA A 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.529 176.600 -0.118 0.000 1.382 15 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 15 E CB 0.000 29.558 29.700 -0.236 0.000 0.812 16 R N 1.598 121.977 120.500 -0.202 0.000 2.174 16 R HA -0.166 4.173 4.340 -0.001 0.000 0.253 16 R C 0.548 177.049 176.300 0.335 0.000 1.165 16 R CA 1.654 57.748 56.100 -0.010 0.000 0.984 16 R CB 0.024 30.341 30.300 0.029 0.000 0.873 16 R HN 0.049 nan 8.270 nan 0.000 0.456 17 E N -0.575 119.722 120.200 0.161 0.000 2.499 17 E HA 0.260 4.609 4.350 -0.001 0.000 0.207 17 E C -0.817 175.856 176.600 0.122 0.000 1.034 17 E CA -0.134 56.353 56.400 0.147 0.000 1.098 17 E CB 0.730 30.483 29.700 0.088 0.000 1.148 17 E HN 0.387 nan 8.360 nan 0.000 0.447 18 G N 0.353 109.248 108.800 0.158 0.000 2.379 18 G HA2 0.212 4.171 3.960 -0.001 0.000 0.327 18 G HA3 0.212 4.171 3.960 -0.001 0.000 0.327 18 G C 0.993 175.960 174.900 0.112 0.000 1.145 18 G CA -0.581 44.585 45.100 0.110 0.000 0.905 18 G HN 0.282 nan 8.290 nan 0.000 0.466 19 I N 1.283 121.894 120.570 0.068 0.000 2.182 19 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 19 I C 2.591 178.741 176.117 0.054 0.000 1.073 19 I CA 1.525 62.854 61.300 0.048 0.000 1.335 19 I CB 0.065 38.083 38.000 0.029 0.000 1.031 19 I HN 0.533 nan 8.210 nan 0.000 0.420 20 L N 0.573 121.841 121.223 0.075 0.000 1.943 20 L HA -0.282 4.057 4.340 -0.001 0.000 0.215 20 L C 2.298 179.246 176.870 0.130 0.000 1.074 20 L CA 2.053 56.943 54.840 0.084 0.000 0.759 20 L CB -1.291 40.820 42.059 0.086 0.000 0.888 20 L HN 0.202 nan 8.230 nan 0.000 0.433 21 F N 0.686 120.639 119.950 0.005 0.000 2.015 21 F HA -0.321 4.205 4.527 -0.001 0.000 0.297 21 F C 2.529 178.336 175.800 0.012 0.000 1.141 21 F CA 2.553 60.558 58.000 0.008 0.000 1.192 21 F CB -1.274 37.731 39.000 0.009 0.000 0.957 21 F HN 0.213 nan 8.300 nan 0.000 0.491 22 T N -0.467 114.043 114.554 -0.073 0.000 2.653 22 T HA -0.277 4.072 4.350 -0.001 0.000 0.267 22 T C 1.736 176.355 174.700 -0.135 0.000 1.037 22 T CA 2.369 64.377 62.100 -0.154 0.000 1.159 22 T CB -0.844 68.013 68.868 -0.018 0.000 0.859 22 T HN 0.350 nan 8.240 nan 0.000 0.449 23 T N 1.108 115.623 114.554 -0.066 0.000 3.118 23 T HA 0.157 4.506 4.350 -0.001 0.000 0.260 23 T C 1.579 176.238 174.700 -0.069 0.000 1.139 23 T CA 0.251 62.317 62.100 -0.055 0.000 1.085 23 T CB -0.097 68.754 68.868 -0.029 0.000 0.934 23 T HN 0.079 nan 8.240 nan 0.000 0.518 24 L N 1.442 122.605 121.223 -0.100 0.000 2.121 24 L HA 0.118 4.457 4.340 -0.001 0.000 0.200 24 L C 2.577 179.368 176.870 -0.131 0.000 1.077 24 L CA 1.342 56.127 54.840 -0.092 0.000 0.766 24 L CB -0.489 41.535 42.059 -0.058 0.000 0.931 24 L HN 0.330 nan 8.230 nan 0.000 0.452 25 E N -0.507 119.534 120.200 -0.266 0.000 2.401 25 E HA -0.239 4.110 4.350 -0.001 0.000 0.199 25 E C 1.599 178.138 176.600 -0.103 0.000 1.023 25 E CA 1.074 57.336 56.400 -0.230 0.000 0.859 25 E CB -0.213 29.243 29.700 -0.406 0.000 0.780 25 E HN 0.439 nan 8.360 nan 0.000 0.523 26 K N -0.212 120.141 120.400 -0.079 0.000 2.262 26 K HA 0.027 4.346 4.320 -0.001 0.000 0.200 26 K C 1.727 178.348 176.600 0.035 0.000 1.049 26 K CA 0.141 56.422 56.287 -0.010 0.000 0.979 26 K CB 0.180 32.669 32.500 -0.018 0.000 0.773 26 K HN 0.075 nan 8.250 nan 0.000 0.474 27 L N 0.561 121.781 121.223 -0.005 0.000 2.049 27 L HA -0.103 4.236 4.340 -0.001 0.000 0.203 27 L C 2.201 179.116 176.870 0.075 0.000 1.074 27 L CA 1.269 56.116 54.840 0.012 0.000 0.749 27 L CB -0.732 41.308 42.059 -0.032 0.000 0.907 27 L HN -0.137 nan 8.230 nan 0.000 0.439 28 V N 0.036 119.973 119.914 0.039 0.000 2.282 28 V HA -0.367 3.752 4.120 -0.001 0.000 0.249 28 V C 2.718 178.866 176.094 0.089 0.000 1.057 28 V CA 1.849 64.181 62.300 0.055 0.000 1.032 28 V CB -1.247 30.588 31.823 0.022 0.000 0.645 28 V HN 0.513 nan 8.190 nan 0.000 0.447 29 A N -0.405 122.468 122.820 0.088 0.000 1.858 29 A HA -0.275 4.044 4.320 -0.001 0.000 0.216 29 A C 2.151 179.793 177.584 0.097 0.000 1.190 29 A CA 1.860 53.952 52.037 0.092 0.000 0.617 29 A CB -0.925 18.119 19.000 0.074 0.000 0.827 29 A HN 0.755 nan 8.150 nan 0.000 0.443 30 W N 1.248 122.523 121.300 -0.043 0.000 2.364 30 W HA -0.132 4.527 4.660 -0.001 0.000 0.281 30 W C 1.838 178.330 176.519 -0.046 0.000 1.219 30 W CA 1.648 58.962 57.345 -0.051 0.000 1.220 30 W CB -0.738 28.695 29.460 -0.043 0.000 1.127 30 W HN 0.316 nan 8.180 nan 0.000 0.556 31 G N 1.629 110.583 108.800 0.257 0.000 2.505 31 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.214 31 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.214 31 G C 1.484 176.408 174.900 0.040 0.000 1.237 31 G CA 1.280 46.477 45.100 0.162 0.000 0.802 31 G HN 0.394 nan 8.290 nan 0.000 0.549 32 R N 0.866 121.386 120.500 0.033 0.000 2.328 32 R HA 0.208 4.547 4.340 -0.001 0.000 0.206 32 R C 1.963 178.191 176.300 -0.119 0.000 0.990 32 R CA 0.962 57.064 56.100 0.005 0.000 1.085 32 R CB -0.197 30.166 30.300 0.106 0.000 0.998 32 R HN 0.341 nan 8.270 nan 0.000 0.484 33 S N 0.918 116.509 115.700 -0.181 0.000 2.489 33 S HA -0.019 4.451 4.470 -0.001 0.000 0.228 33 S C 0.680 175.095 174.600 -0.309 0.000 0.995 33 S CA 0.833 58.840 58.200 -0.321 0.000 0.934 33 S CB 0.035 62.993 63.200 -0.403 0.000 0.771 33 S HN 0.493 nan 8.310 nan 0.000 0.522 34 N N 0.367 118.934 118.700 -0.222 0.000 2.166 34 N HA 0.156 4.896 4.740 -0.001 0.000 0.213 34 N C 0.756 176.213 175.510 -0.088 0.000 1.222 34 N CA 0.588 53.537 53.050 -0.168 0.000 0.900 34 N CB 0.838 39.228 38.487 -0.163 0.000 1.055 34 N HN 0.415 nan 8.380 nan 0.000 0.515 35 S N 0.262 115.923 115.700 -0.065 0.000 2.618 35 S HA 0.280 4.750 4.470 -0.001 0.000 0.242 35 S C 0.123 174.738 174.600 0.027 0.000 0.972 35 S CA -0.538 57.644 58.200 -0.031 0.000 1.004 35 S CB -0.668 62.518 63.200 -0.023 0.000 0.778 35 S HN 0.088 nan 8.310 nan 0.000 0.459 36 L N 2.275 123.503 121.223 0.008 0.000 2.462 36 L HA 0.239 4.578 4.340 -0.001 0.000 0.272 36 L C 0.008 177.028 176.870 0.251 0.000 1.166 36 L CA -0.113 54.762 54.840 0.059 0.000 0.880 36 L CB 0.330 42.336 42.059 -0.088 0.000 1.142 36 L HN 0.570 nan 8.230 nan 0.000 0.473 37 W N 7.227 128.531 121.300 0.007 0.000 2.453 37 W HA 0.318 4.977 4.660 -0.001 0.000 0.298 37 W C -2.347 174.188 176.519 0.026 0.000 0.983 37 W CA -2.252 55.101 57.345 0.013 0.000 1.600 37 W CB 1.660 31.132 29.460 0.021 0.000 1.430 37 W HN 0.311 nan 8.180 nan 0.000 0.422 38 P HA 0.012 nan 4.420 nan 0.000 0.265 38 P C -0.587 176.511 177.300 -0.337 0.000 1.193 38 P CA 0.527 63.528 63.100 -0.165 0.000 0.765 38 P CB 1.125 32.741 31.700 -0.139 0.000 0.823 39 A N 2.394 125.108 122.820 -0.178 0.000 2.664 39 A HA 0.412 4.731 4.320 -0.001 0.000 0.338 39 A C 0.392 177.953 177.584 -0.038 0.000 1.280 39 A CA -0.461 51.480 52.037 -0.159 0.000 0.809 39 A CB -0.198 18.742 19.000 -0.100 0.000 1.114 39 A HN 0.463 nan 8.150 nan 0.000 0.479 40 T N 0.213 114.736 114.554 -0.051 0.000 2.937 40 T HA 0.280 4.629 4.350 -0.001 0.000 0.316 40 T C -0.411 174.365 174.700 0.126 0.000 1.079 40 T CA 0.705 62.819 62.100 0.024 0.000 1.131 40 T CB -0.028 68.826 68.868 -0.023 0.000 1.000 40 T HN 0.805 nan 8.240 nan 0.000 0.549 41 F N 3.822 123.755 119.950 -0.029 0.000 2.646 41 F HA 0.508 5.034 4.527 -0.001 0.000 0.336 41 F C 0.494 176.286 175.800 -0.015 0.000 1.437 41 F CA -0.818 57.173 58.000 -0.016 0.000 1.142 41 F CB 0.204 39.205 39.000 0.001 0.000 1.530 41 F HN 0.831 nan 8.300 nan 0.000 0.591 42 G N 2.844 111.539 108.800 -0.175 0.000 2.432 42 G HA2 0.335 4.294 3.960 -0.001 0.000 0.239 42 G HA3 0.335 4.294 3.960 -0.001 0.000 0.239 42 G C 0.140 174.876 174.900 -0.273 0.000 1.291 42 G CA -0.145 44.855 45.100 -0.166 0.000 0.863 42 G HN 0.590 nan 8.290 nan 0.000 0.560 43 L N 1.599 122.728 121.223 -0.158 0.000 3.361 43 L HA 0.562 4.901 4.340 -0.001 0.000 0.187 43 L C 1.749 178.559 176.870 -0.100 0.000 1.335 43 L CA 0.073 54.825 54.840 -0.147 0.000 1.736 43 L CB -0.622 41.387 42.059 -0.085 0.000 1.878 43 L HN 0.603 nan 8.230 nan 0.000 0.899 44 A N -0.497 122.284 122.820 -0.066 0.000 3.369 44 A HA 0.161 4.481 4.320 -0.001 0.000 0.186 44 A C 1.752 179.319 177.584 -0.029 0.000 1.849 44 A CA 0.362 52.367 52.037 -0.053 0.000 0.881 44 A CB -0.660 18.304 19.000 -0.059 0.000 1.850 44 A HN 0.671 nan 8.150 nan 0.000 0.656 45 C N -1.152 118.141 119.300 -0.012 0.000 2.397 45 C HA -0.285 4.175 4.460 -0.001 0.000 0.274 45 C C 2.566 177.559 174.990 0.005 0.000 1.147 45 C CA 0.745 59.764 59.018 0.002 0.000 1.847 45 C CB -2.493 25.260 27.740 0.022 0.000 2.170 45 C HN 0.651 nan 8.230 nan 0.000 0.470 46 C N 1.377 120.683 119.300 0.011 0.000 2.422 46 C HA 0.038 4.498 4.460 -0.001 0.000 0.279 46 C C 3.338 178.328 174.990 -0.000 0.000 1.305 46 C CA 1.157 60.183 59.018 0.014 0.000 1.757 46 C CB -1.647 26.110 27.740 0.028 0.000 1.962 46 C HN 0.768 nan 8.230 nan 0.000 0.499 47 A N 0.449 123.258 122.820 -0.018 0.000 1.948 47 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 47 A C 1.919 179.487 177.584 -0.026 0.000 1.177 47 A CA 1.843 53.861 52.037 -0.033 0.000 0.636 47 A CB -0.537 18.427 19.000 -0.060 0.000 0.815 47 A HN 0.650 nan 8.150 nan 0.000 0.449 48 I N -1.418 119.140 120.570 -0.020 0.000 2.716 48 I HA -0.075 4.094 4.170 -0.001 0.000 0.259 48 I C 2.232 178.344 176.117 -0.009 0.000 1.172 48 I CA 1.174 62.465 61.300 -0.016 0.000 1.478 48 I CB -0.110 37.882 38.000 -0.014 0.000 1.104 48 I HN 0.260 nan 8.210 nan 0.000 0.439 49 E N 0.904 121.102 120.200 -0.003 0.000 2.435 49 E HA -0.087 4.262 4.350 -0.001 0.000 0.195 49 E C 2.043 178.644 176.600 0.002 0.000 1.029 49 E CA 0.693 57.094 56.400 0.002 0.000 0.865 49 E CB 0.034 29.738 29.700 0.008 0.000 0.833 49 E HN 0.328 nan 8.360 nan 0.000 0.510 50 M N -0.759 118.840 119.600 -0.002 0.000 2.435 50 M HA 0.109 4.588 4.480 -0.001 0.000 0.265 50 M C 0.808 177.101 176.300 -0.011 0.000 1.104 50 M CA 0.573 55.871 55.300 -0.004 0.000 1.140 50 M CB 0.263 32.859 32.600 -0.006 0.000 1.372 50 M HN 0.100 nan 8.290 nan 0.000 0.456 51 M N 0.031 119.623 119.600 -0.014 0.000 2.726 51 M HA 0.076 4.556 4.480 -0.001 0.000 0.211 51 M C 0.870 177.164 176.300 -0.010 0.000 1.190 51 M CA 0.057 55.347 55.300 -0.016 0.000 1.000 51 M CB -0.203 32.385 32.600 -0.020 0.000 1.790 51 M HN 0.285 nan 8.290 nan 0.000 0.467 52 A N -0.839 121.977 122.820 -0.006 0.000 2.427 52 A HA 0.135 4.454 4.320 -0.001 0.000 0.225 52 A C 1.819 179.404 177.584 0.001 0.000 1.257 52 A CA 0.340 52.376 52.037 -0.002 0.000 0.985 52 A CB 0.149 19.149 19.000 -0.000 0.000 1.136 52 A HN 0.455 nan 8.150 nan 0.000 0.538 53 S N -1.540 114.160 115.700 -0.001 0.000 2.497 53 S HA -0.015 4.454 4.470 -0.001 0.000 0.221 53 S C 1.518 176.117 174.600 -0.002 0.000 1.037 53 S CA 1.243 59.444 58.200 0.002 0.000 0.920 53 S CB -0.474 62.728 63.200 0.004 0.000 0.800 53 S HN 0.206 nan 8.310 nan 0.000 0.505 54 T N 2.275 116.823 114.554 -0.009 0.000 2.951 54 T HA 0.043 4.392 4.350 -0.001 0.000 0.268 54 T C 0.863 175.562 174.700 -0.002 0.000 1.073 54 T CA 1.363 63.454 62.100 -0.014 0.000 1.134 54 T CB -0.391 68.459 68.868 -0.030 0.000 0.884 54 T HN 0.345 nan 8.240 nan 0.000 0.479 55 D N 0.833 121.233 120.400 -0.001 0.000 2.347 55 D HA 0.246 4.885 4.640 -0.001 0.000 0.213 55 D C 1.953 178.258 176.300 0.008 0.000 0.985 55 D CA 0.240 54.242 54.000 0.004 0.000 0.879 55 D CB -0.046 40.755 40.800 0.001 0.000 0.919 55 D HN 0.391 nan 8.370 nan 0.000 0.526 56 A N 0.471 123.296 122.820 0.008 0.000 2.030 56 A HA 0.091 4.410 4.320 -0.001 0.000 0.215 56 A C 1.338 178.931 177.584 0.014 0.000 1.164 56 A CA 0.294 52.338 52.037 0.010 0.000 0.697 56 A CB 0.070 19.076 19.000 0.010 0.000 0.827 56 A HN 0.213 nan 8.150 nan 0.000 0.457 75 A N 2.650 125.622 122.820 0.254 0.000 2.414 75 A HA 0.806 5.125 4.320 -0.001 0.000 0.306 75 A C -1.052 176.621 177.584 0.148 0.000 1.054 75 A CA -0.618 51.595 52.037 0.294 0.000 0.724 75 A CB 1.118 20.167 19.000 0.081 0.000 1.267 75 A HN 0.607 nan 8.150 nan 0.000 0.418 76 D N 0.101 120.622 120.400 0.202 0.000 2.252 76 D HA 0.494 5.133 4.640 -0.001 0.000 0.245 76 D C -0.370 176.061 176.300 0.218 0.000 1.009 76 D CA -0.567 53.547 54.000 0.190 0.000 0.870 76 D CB 1.595 42.585 40.800 0.316 0.000 1.251 76 D HN 1.003 nan 8.370 nan 0.000 0.460 77 V N 0.496 120.546 119.914 0.226 0.000 5.592 77 V HA -0.198 3.921 4.120 -0.001 0.000 0.366 77 V C 0.150 176.304 176.094 0.100 0.000 0.528 77 V CA 0.312 62.738 62.300 0.210 0.000 1.340 77 V CB -2.071 29.851 31.823 0.166 0.000 1.573 77 V HN 0.884 nan 8.190 nan 0.000 0.537 78 M N 2.838 122.495 119.600 0.095 0.000 2.188 78 M HA 0.678 5.158 4.480 -0.001 0.000 0.354 78 M C -0.287 176.053 176.300 0.066 0.000 1.342 78 M CA 0.452 55.789 55.300 0.062 0.000 1.117 78 M CB 0.800 33.425 32.600 0.042 0.000 1.670 78 M HN 0.342 nan 8.290 nan 0.000 0.466 79 I N 5.033 125.641 120.570 0.063 0.000 2.304 79 I HA 0.285 4.454 4.170 -0.001 0.000 0.291 79 I C -0.625 175.562 176.117 0.118 0.000 1.018 79 I CA -1.056 60.282 61.300 0.064 0.000 1.260 79 I CB 1.269 39.292 38.000 0.038 0.000 1.390 79 I HN 0.563 nan 8.210 nan 0.000 0.475 80 V N 6.222 126.198 119.914 0.104 0.000 2.389 80 V HA 0.373 4.492 4.120 -0.001 0.000 0.264 80 V C 0.683 176.856 176.094 0.132 0.000 1.049 80 V CA -0.327 62.076 62.300 0.172 0.000 0.932 80 V CB 0.919 32.802 31.823 0.100 0.000 1.011 80 V HN 0.856 nan 8.190 nan 0.000 0.475 81 A N 4.425 127.326 122.820 0.135 0.000 2.802 81 A HA 0.867 5.187 4.320 -0.001 0.000 0.344 81 A C 0.400 178.012 177.584 0.046 0.000 1.215 81 A CA 0.213 52.292 52.037 0.071 0.000 0.821 81 A CB 0.292 19.318 19.000 0.044 0.000 1.099 81 A HN 1.540 nan 8.150 nan 0.000 0.479 82 G N 1.285 110.120 108.800 0.059 0.000 2.359 82 G HA2 0.280 4.240 3.960 -0.001 0.000 0.314 82 G HA3 0.280 4.240 3.960 -0.001 0.000 0.314 82 G C -0.849 174.078 174.900 0.045 0.000 1.364 82 G CA -1.189 43.934 45.100 0.038 0.000 0.978 82 G HN 0.994 nan 8.290 nan 0.000 0.615 83 R N 0.521 121.033 120.500 0.020 0.000 2.480 83 R HA 0.167 4.507 4.340 -0.001 0.000 0.303 83 R C -0.150 176.146 176.300 -0.007 0.000 0.985 83 R CA -0.351 55.751 56.100 0.003 0.000 1.051 83 R CB 0.655 30.902 30.300 -0.088 0.000 0.935 83 R HN 0.493 nan 8.270 nan 0.000 0.410 84 L N 3.321 124.558 121.223 0.023 0.000 2.268 84 L HA 0.112 4.451 4.340 -0.001 0.000 0.289 84 L C 0.192 177.059 176.870 -0.005 0.000 1.064 84 L CA 0.186 55.047 54.840 0.036 0.000 0.824 84 L CB 1.247 43.343 42.059 0.061 0.000 1.202 84 L HN 0.826 nan 8.230 nan 0.000 0.433 85 S N 4.081 119.766 115.700 -0.024 0.000 2.589 85 S HA 0.093 4.562 4.470 -0.001 0.000 0.265 85 S C 1.253 175.836 174.600 -0.029 0.000 1.342 85 S CA -0.079 58.090 58.200 -0.052 0.000 1.005 85 S CB 0.831 63.994 63.200 -0.061 0.000 0.909 85 S HN 0.754 nan 8.310 nan 0.000 0.555 86 K N 1.455 121.829 120.400 -0.043 0.000 2.217 86 K HA -0.029 4.290 4.320 -0.001 0.000 0.202 86 K C 2.055 178.650 176.600 -0.008 0.000 1.051 86 K CA 0.792 57.065 56.287 -0.022 0.000 0.952 86 K CB -0.079 32.406 32.500 -0.024 0.000 0.736 86 K HN 0.567 nan 8.250 nan 0.000 0.453 87 K N 0.794 121.188 120.400 -0.011 0.000 2.103 87 K HA -0.103 4.217 4.320 -0.001 0.000 0.204 87 K C 2.070 178.677 176.600 0.012 0.000 1.052 87 K CA 0.938 57.225 56.287 0.001 0.000 0.945 87 K CB 0.041 32.538 32.500 -0.004 0.000 0.722 87 K HN -0.060 nan 8.250 nan 0.000 0.443 88 M N 0.651 120.260 119.600 0.015 0.000 2.476 88 M HA 0.075 4.555 4.480 -0.001 0.000 0.262 88 M C 1.579 177.923 176.300 0.073 0.000 1.079 88 M CA 1.044 56.372 55.300 0.046 0.000 1.104 88 M CB -0.125 32.500 32.600 0.041 0.000 1.409 88 M HN 0.186 nan 8.290 nan 0.000 0.467 89 A N 1.672 124.515 122.820 0.039 0.000 1.858 89 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 89 A C -0.210 177.380 177.584 0.011 0.000 1.190 89 A CA 1.702 53.752 52.037 0.021 0.000 0.617 89 A CB -2.337 16.661 19.000 -0.004 0.000 0.827 89 A HN 0.506 nan 8.150 nan 0.000 0.443 90 P HA -0.114 nan 4.420 nan 0.000 0.218 90 P C 1.606 178.924 177.300 0.029 0.000 1.146 90 P CA 1.459 64.567 63.100 0.012 0.000 0.813 90 P CB -0.231 31.478 31.700 0.015 0.000 0.778 91 V N 0.750 120.696 119.914 0.054 0.000 2.229 91 V HA -0.218 3.901 4.120 -0.001 0.000 0.243 91 V C 2.826 178.968 176.094 0.079 0.000 1.042 91 V CA 2.149 64.500 62.300 0.084 0.000 1.000 91 V CB -1.169 30.729 31.823 0.126 0.000 0.637 91 V HN 0.067 nan 8.190 nan 0.000 0.446 92 M N -0.367 119.279 119.600 0.077 0.000 2.337 92 M HA -0.234 4.245 4.480 -0.001 0.000 0.261 92 M C 2.206 178.431 176.300 -0.124 0.000 1.067 92 M CA 1.663 56.863 55.300 -0.166 0.000 1.074 92 M CB -0.199 32.215 32.600 -0.310 0.000 1.395 92 M HN 0.213 nan 8.290 nan 0.000 0.431 93 R N 0.898 121.373 120.500 -0.042 0.000 2.088 93 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 93 R C 1.949 178.310 176.300 0.102 0.000 1.136 93 R CA 2.186 58.285 56.100 -0.003 0.000 0.926 93 R CB -0.789 29.504 30.300 -0.011 0.000 0.837 93 R HN 0.391 nan 8.270 nan 0.000 0.429 94 R N -0.620 119.923 120.500 0.072 0.000 2.091 94 R HA -0.080 4.260 4.340 -0.001 0.000 0.238 94 R C 2.263 178.605 176.300 0.070 0.000 1.136 94 R CA 1.562 57.707 56.100 0.075 0.000 0.959 94 R CB -0.593 29.738 30.300 0.052 0.000 0.856 94 R HN 0.070 nan 8.270 nan 0.000 0.437 95 V N -0.254 119.690 119.914 0.051 0.000 2.324 95 V HA -0.289 3.831 4.120 -0.001 0.000 0.250 95 V C 1.807 177.918 176.094 0.027 0.000 1.060 95 V CA 2.035 64.350 62.300 0.025 0.000 1.042 95 V CB -0.455 31.347 31.823 -0.034 0.000 0.650 95 V HN 0.522 nan 8.190 nan 0.000 0.450 96 W N 0.862 122.075 121.300 -0.145 0.000 2.444 96 W HA -0.089 4.571 4.660 -0.001 0.000 0.308 96 W C 2.424 178.887 176.519 -0.094 0.000 1.183 96 W CA 1.614 58.877 57.345 -0.137 0.000 1.340 96 W CB -0.144 29.220 29.460 -0.161 0.000 1.138 96 W HN 0.231 nan 8.180 nan 0.000 0.510 97 E N 0.057 120.365 120.200 0.179 0.000 2.049 97 E HA -0.303 4.046 4.350 -0.001 0.000 0.198 97 E C 1.261 177.744 176.600 -0.194 0.000 1.007 97 E CA 1.540 57.910 56.400 -0.051 0.000 0.809 97 E CB -0.539 29.244 29.700 0.139 0.000 0.749 97 E HN 0.399 nan 8.360 nan 0.000 0.450 98 Q N 0.328 120.069 119.800 -0.098 0.000 2.903 98 Q HA 0.188 4.528 4.340 -0.001 0.000 0.295 98 Q C -0.269 175.657 176.000 -0.124 0.000 1.157 98 Q CA 0.080 55.828 55.803 -0.092 0.000 0.930 98 Q CB -0.033 28.684 28.738 -0.036 0.000 1.571 98 Q HN 0.221 nan 8.270 nan 0.000 0.440 99 M N 0.776 120.247 119.600 -0.215 0.000 2.727 99 M HA 0.504 4.983 4.480 -0.001 0.000 0.300 99 M C -2.187 173.986 176.300 -0.211 0.000 1.246 99 M CA -2.422 52.749 55.300 -0.215 0.000 0.835 99 M CB 1.941 34.340 32.600 -0.336 0.000 1.755 99 M HN 0.067 nan 8.290 nan 0.000 0.473 100 P HA 0.014 nan 4.420 nan 0.000 0.285 100 P C -0.708 176.461 177.300 -0.219 0.000 1.282 100 P CA 0.209 63.224 63.100 -0.140 0.000 0.778 100 P CB 0.623 32.278 31.700 -0.076 0.000 1.222 101 D N -1.464 118.820 120.400 -0.194 0.000 2.725 101 D HA 0.096 4.736 4.640 -0.001 0.000 0.269 101 D C -1.585 174.519 176.300 -0.328 0.000 1.018 101 D CA 0.228 54.078 54.000 -0.251 0.000 0.956 101 D CB -1.006 39.685 40.800 -0.182 0.000 1.141 101 D HN 0.210 nan 8.370 nan 0.000 0.478 102 P HA 0.076 nan 4.420 nan 0.000 0.263 102 P C -0.790 176.030 177.300 -0.800 0.000 1.247 102 P CA 0.550 63.357 63.100 -0.488 0.000 0.876 102 P CB 0.007 31.599 31.700 -0.180 0.000 0.928 103 K N 2.282 122.011 120.400 -1.118 0.000 2.508 103 K HA 0.588 4.907 4.320 -0.001 0.000 0.260 103 K C -1.517 174.595 176.600 -0.814 0.000 0.949 103 K CA -0.943 54.883 56.287 -0.767 0.000 0.834 103 K CB 2.117 34.359 32.500 -0.429 0.000 1.365 103 K HN 0.217 nan 8.250 nan 0.000 0.437 104 W N 1.244 122.547 121.300 0.006 0.000 3.033 104 W HA 0.487 5.147 4.660 -0.001 0.000 0.336 104 W C -1.123 175.429 176.519 0.055 0.000 1.173 104 W CA -1.037 56.328 57.345 0.032 0.000 1.185 104 W CB 2.280 31.739 29.460 -0.002 0.000 1.425 104 W HN 0.211 nan 8.180 nan 0.000 0.536 105 V N 3.733 123.796 119.914 0.248 0.000 2.495 105 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 105 V C -0.016 176.106 176.094 0.046 0.000 1.031 105 V CA -0.809 61.570 62.300 0.133 0.000 0.871 105 V CB 1.974 33.839 31.823 0.070 0.000 0.988 105 V HN 0.310 nan 8.190 nan 0.000 0.432 106 I N 3.644 124.231 120.570 0.028 0.000 2.412 106 I HA 0.485 4.654 4.170 -0.001 0.000 0.296 106 I C 0.265 176.366 176.117 -0.027 0.000 0.987 106 I CA -0.256 61.035 61.300 -0.014 0.000 1.180 106 I CB 2.126 40.130 38.000 0.008 0.000 1.340 106 I HN 0.708 nan 8.210 nan 0.000 0.455 107 S N 6.698 122.361 115.700 -0.061 0.000 2.437 107 S HA 0.589 5.059 4.470 -0.001 0.000 0.305 107 S C -0.650 173.984 174.600 0.056 0.000 1.109 107 S CA -0.785 57.409 58.200 -0.010 0.000 1.099 107 S CB 1.497 64.672 63.200 -0.041 0.000 1.004 107 S HN 0.607 nan 8.310 nan 0.000 0.475 108 M N 5.333 124.973 119.600 0.067 0.000 2.061 108 M HA 0.602 5.081 4.480 -0.001 0.000 0.346 108 M C 0.404 176.751 176.300 0.079 0.000 1.112 108 M CA 1.168 56.510 55.300 0.069 0.000 1.021 108 M CB 0.045 32.680 32.600 0.058 0.000 1.530 108 M HN 1.381 nan 8.290 nan 0.000 0.437 109 G N 3.136 111.985 108.800 0.081 0.000 2.855 109 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.352 109 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.352 109 G C 0.398 175.348 174.900 0.083 0.000 1.415 109 G CA -0.207 44.937 45.100 0.074 0.000 0.871 109 G HN 1.454 nan 8.290 nan 0.000 0.543 110 A N -0.933 121.926 122.820 0.065 0.000 1.884 110 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 110 A C 2.790 180.424 177.584 0.083 0.000 1.197 110 A CA 3.292 55.363 52.037 0.057 0.000 0.637 110 A CB -1.073 17.941 19.000 0.023 0.000 0.827 110 A HN 1.664 nan 8.150 nan 0.000 0.450 111 C N -1.290 118.078 119.300 0.113 0.000 2.422 111 C HA 0.151 4.610 4.460 -0.001 0.000 0.279 111 C C 3.231 178.285 174.990 0.108 0.000 1.305 111 C CA 0.636 59.737 59.018 0.139 0.000 1.757 111 C CB -1.438 26.404 27.740 0.170 0.000 1.962 111 C HN 0.707 nan 8.230 nan 0.000 0.499 112 A N 0.654 123.537 122.820 0.104 0.000 1.861 112 A HA -0.023 4.296 4.320 -0.001 0.000 0.212 112 A C 2.223 179.889 177.584 0.138 0.000 1.199 112 A CA 1.766 53.864 52.037 0.102 0.000 0.613 112 A CB -0.883 18.173 19.000 0.094 0.000 0.846 112 A HN 0.496 nan 8.150 nan 0.000 0.446 113 S N 0.596 116.404 115.700 0.182 0.000 2.398 113 S HA -0.107 4.362 4.470 -0.001 0.000 0.220 113 S C 1.525 176.214 174.600 0.147 0.000 1.038 113 S CA 1.521 59.888 58.200 0.277 0.000 1.080 113 S CB -0.581 62.756 63.200 0.229 0.000 1.039 113 S HN 0.793 nan 8.310 nan 0.000 0.419 114 S N 0.290 116.030 115.700 0.066 0.000 2.677 114 S HA 0.612 5.081 4.470 -0.001 0.000 0.290 114 S C 1.349 175.983 174.600 0.056 0.000 1.124 114 S CA -0.301 57.920 58.200 0.034 0.000 1.017 114 S CB 0.443 63.640 63.200 -0.005 0.000 1.215 114 S HN 0.404 nan 8.310 nan 0.000 0.524 115 G N -0.797 108.031 108.800 0.046 0.000 2.848 115 G HA2 0.434 4.393 3.960 -0.001 0.000 0.208 115 G HA3 0.434 4.393 3.960 -0.001 0.000 0.208 115 G C 0.926 175.888 174.900 0.104 0.000 1.152 115 G CA 0.198 45.340 45.100 0.072 0.000 0.789 115 G HN 1.458 nan 8.290 nan 0.000 0.531 116 G N 0.441 109.276 108.800 0.057 0.000 2.598 116 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.244 116 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.244 116 G C 1.108 175.946 174.900 -0.103 0.000 1.302 116 G CA 0.532 45.639 45.100 0.012 0.000 0.903 116 G HN 0.964 nan 8.290 nan 0.000 0.575 117 M N -1.097 118.308 119.600 -0.325 0.000 2.686 117 M HA 0.423 4.902 4.480 -0.001 0.000 0.246 117 M C 0.236 176.242 176.300 -0.489 0.000 1.096 117 M CA 1.168 56.194 55.300 -0.457 0.000 1.076 117 M CB -0.064 32.159 32.600 -0.628 0.000 1.504 117 M HN 0.264 nan 8.290 nan 0.000 0.524 118 F N 2.151 122.096 119.950 -0.008 0.000 2.329 118 F HA 0.396 4.923 4.527 -0.001 0.000 0.362 118 F C 0.043 175.833 175.800 -0.017 0.000 1.113 118 F CA -1.073 56.918 58.000 -0.016 0.000 1.212 118 F CB -0.206 38.776 39.000 -0.029 0.000 1.509 118 F HN 0.151 nan 8.300 nan 0.000 0.546 119 N N 4.212 122.981 118.700 0.116 0.000 2.699 119 N HA 0.254 4.993 4.740 -0.001 0.000 0.232 119 N C -1.118 174.448 175.510 0.092 0.000 1.027 119 N CA -0.071 53.024 53.050 0.076 0.000 0.920 119 N CB 0.221 38.731 38.487 0.037 0.000 1.148 119 N HN 0.722 nan 8.380 nan 0.000 0.509 120 N N 0.302 119.054 118.700 0.086 0.000 3.373 120 N HA 0.015 4.755 4.740 -0.001 0.000 0.275 120 N C 0.463 176.025 175.510 0.086 0.000 1.489 120 N CA -0.690 52.437 53.050 0.129 0.000 0.872 120 N CB -0.046 38.535 38.487 0.158 0.000 1.555 120 N HN 0.062 nan 8.380 nan 0.000 0.500 121 Y N -2.390 117.927 120.300 0.028 0.000 2.384 121 Y HA 0.266 4.815 4.550 -0.001 0.000 0.289 121 Y C 1.516 177.425 175.900 0.014 0.000 1.152 121 Y CA 1.182 59.293 58.100 0.018 0.000 1.258 121 Y CB -0.923 37.544 38.460 0.013 0.000 0.979 121 Y HN 0.657 nan 8.280 nan 0.000 0.549 122 A N 0.350 122.747 122.820 -0.706 0.000 2.303 122 A HA 0.399 4.718 4.320 -0.001 0.000 0.217 122 A C 0.566 177.993 177.584 -0.262 0.000 1.205 122 A CA -0.161 51.537 52.037 -0.565 0.000 0.875 122 A CB -0.059 18.448 19.000 -0.821 0.000 0.910 122 A HN 0.347 nan 8.150 nan 0.000 0.501 123 I N 0.951 121.418 120.570 -0.171 0.000 2.498 123 I HA 0.252 4.421 4.170 -0.001 0.000 0.290 123 I C -0.724 175.377 176.117 -0.026 0.000 1.032 123 I CA -0.940 60.311 61.300 -0.082 0.000 1.073 123 I CB 2.251 40.222 38.000 -0.049 0.000 1.251 123 I HN -0.207 nan 8.210 nan 0.000 0.426 124 V N 6.275 126.181 119.914 -0.014 0.000 2.585 124 V HA -0.026 4.093 4.120 -0.001 0.000 0.296 124 V C 1.078 177.184 176.094 0.021 0.000 1.035 124 V CA -0.062 62.239 62.300 0.002 0.000 1.084 124 V CB 0.707 32.529 31.823 -0.002 0.000 0.953 124 V HN 0.738 nan 8.190 nan 0.000 0.483 125 Q N 3.040 122.853 119.800 0.022 0.000 2.365 125 Q HA 0.174 4.514 4.340 -0.001 0.000 0.203 125 Q C 0.219 176.242 176.000 0.038 0.000 0.929 125 Q CA 0.159 55.981 55.803 0.032 0.000 0.948 125 Q CB 0.030 28.782 28.738 0.024 0.000 1.043 125 Q HN 0.792 nan 8.270 nan 0.000 0.505 126 N N -1.073 117.654 118.700 0.045 0.000 5.837 126 N HA -0.067 4.672 4.740 -0.001 0.000 0.135 126 N C 0.130 175.670 175.510 0.050 0.000 0.998 126 N CA 0.000 53.096 53.050 0.076 0.000 1.161 126 N CB 0.386 38.923 38.487 0.083 0.000 1.475 126 N HN -0.246 nan 8.380 nan 0.000 1.103 127 V N 2.125 122.067 119.914 0.047 0.000 2.828 127 V HA -0.173 3.946 4.120 -0.001 0.000 0.260 127 V C 1.729 177.780 176.094 -0.071 0.000 1.101 127 V CA 2.060 64.348 62.300 -0.020 0.000 1.123 127 V CB -0.616 31.190 31.823 -0.028 0.000 0.704 127 V HN 0.747 nan 8.190 nan 0.000 0.493 128 D N -0.222 120.167 120.400 -0.018 0.000 2.384 128 D HA -0.117 4.522 4.640 -0.001 0.000 0.222 128 D C 2.119 178.382 176.300 -0.061 0.000 0.976 128 D CA 0.908 54.882 54.000 -0.043 0.000 0.915 128 D CB 0.038 40.883 40.800 0.075 0.000 0.896 128 D HN 0.374 nan 8.370 nan 0.000 0.523 129 S N -1.097 114.574 115.700 -0.049 0.000 2.423 129 S HA -0.101 4.368 4.470 -0.001 0.000 0.231 129 S C 1.863 176.402 174.600 -0.101 0.000 1.014 129 S CA 1.126 59.294 58.200 -0.055 0.000 0.965 129 S CB 0.278 63.457 63.200 -0.034 0.000 0.785 129 S HN 0.444 nan 8.310 nan 0.000 0.495 130 V N -1.764 118.058 119.914 -0.154 0.000 3.371 130 V HA 0.489 4.608 4.120 -0.001 0.000 0.246 130 V C 0.365 176.219 176.094 -0.400 0.000 1.303 130 V CA 0.090 62.259 62.300 -0.218 0.000 1.156 130 V CB 0.181 31.897 31.823 -0.178 0.000 0.929 130 V HN 0.267 nan 8.190 nan 0.000 0.459 131 V N -2.840 116.807 119.914 -0.444 0.000 2.808 131 V HA 0.753 4.873 4.120 -0.001 0.000 0.308 131 V C -3.308 172.516 176.094 -0.451 0.000 1.099 131 V CA -2.520 59.337 62.300 -0.738 0.000 0.920 131 V CB 1.679 32.907 31.823 -0.992 0.000 1.014 131 V HN 0.131 nan 8.190 nan 0.000 0.425 132 P HA 0.179 nan 4.420 nan 0.000 0.259 132 P C -0.220 177.011 177.300 -0.114 0.000 1.211 132 P CA 0.293 63.300 63.100 -0.154 0.000 0.810 132 P CB 0.492 32.172 31.700 -0.034 0.000 0.815 133 V N 4.356 124.174 119.914 -0.160 0.000 2.488 133 V HA 0.041 4.160 4.120 -0.001 0.000 0.277 133 V C 1.277 177.255 176.094 -0.193 0.000 1.046 133 V CA 0.427 62.567 62.300 -0.266 0.000 0.986 133 V CB 0.975 32.425 31.823 -0.622 0.000 0.989 133 V HN 0.521 nan 8.190 nan 0.000 0.475 134 D N 2.688 123.032 120.400 -0.094 0.000 2.197 134 D HA 0.084 4.724 4.640 -0.001 0.000 0.212 134 D C 0.272 176.556 176.300 -0.026 0.000 0.963 134 D CA 1.209 55.221 54.000 0.020 0.000 0.864 134 D CB 0.975 41.886 40.800 0.185 0.000 1.009 134 D HN 0.372 nan 8.370 nan 0.000 0.479 135 V N 0.482 120.341 119.914 -0.092 0.000 2.876 135 V HA 0.298 4.417 4.120 -0.001 0.000 0.312 135 V C -1.274 174.748 176.094 -0.119 0.000 1.085 135 V CA -0.787 61.486 62.300 -0.045 0.000 0.945 135 V CB 2.151 33.970 31.823 -0.007 0.000 1.017 135 V HN -0.019 nan 8.190 nan 0.000 0.428 136 Y N 2.072 122.398 120.300 0.043 0.000 2.364 136 Y HA 0.647 5.196 4.550 -0.001 0.000 0.340 136 Y C -0.086 175.843 175.900 0.050 0.000 0.975 136 Y CA -0.736 57.389 58.100 0.042 0.000 1.089 136 Y CB 2.170 40.651 38.460 0.035 0.000 1.192 136 Y HN 0.370 nan 8.280 nan 0.000 0.454 137 V N 7.181 127.211 119.914 0.192 0.000 2.326 137 V HA 0.475 4.595 4.120 -0.001 0.000 0.281 137 V C -2.349 173.810 176.094 0.109 0.000 1.015 137 V CA -2.651 59.731 62.300 0.138 0.000 0.823 137 V CB 1.175 33.064 31.823 0.109 0.000 1.009 137 V HN 0.564 nan 8.190 nan 0.000 0.436 138 P HA 0.484 nan 4.420 nan 0.000 0.269 138 P C 0.019 177.342 177.300 0.038 0.000 1.209 138 P CA 0.604 63.736 63.100 0.052 0.000 0.776 138 P CB 1.174 32.892 31.700 0.030 0.000 0.876 139 G N 0.080 108.898 108.800 0.029 0.000 2.312 139 G HA2 0.204 4.163 3.960 -0.001 0.000 0.347 139 G HA3 0.204 4.163 3.960 -0.001 0.000 0.347 139 G C -1.663 173.252 174.900 0.026 0.000 1.564 139 G CA -0.447 44.665 45.100 0.021 0.000 0.981 139 G HN 0.709 nan 8.290 nan 0.000 0.678 140 C N 3.887 123.199 119.300 0.019 0.000 3.452 140 C HA 0.716 5.175 4.460 -0.001 0.000 0.251 140 C C -1.665 173.339 174.990 0.024 0.000 1.160 140 C CA -0.733 58.300 59.018 0.026 0.000 1.328 140 C CB -0.811 26.938 27.740 0.015 0.000 1.819 140 C HN 0.901 nan 8.230 nan 0.000 0.543 141 P HA 0.643 nan 4.420 nan 0.000 0.283 141 P C -3.037 174.277 177.300 0.023 0.000 1.278 141 P CA -1.428 61.690 63.100 0.030 0.000 0.834 141 P CB 0.882 32.598 31.700 0.028 0.000 1.150 142 P HA 0.221 nan 4.420 nan 0.000 0.276 142 P C 0.210 177.521 177.300 0.018 0.000 1.230 142 P CA -0.253 62.861 63.100 0.023 0.000 0.776 142 P CB 0.823 32.545 31.700 0.035 0.000 0.888 143 R N 4.115 124.621 120.500 0.010 0.000 2.767 143 R HA -0.092 4.247 4.340 -0.001 0.000 0.264 143 R C -1.306 175.003 176.300 0.014 0.000 0.987 143 R CA -0.316 55.788 56.100 0.008 0.000 1.114 143 R CB -0.298 30.001 30.300 -0.000 0.000 0.976 143 R HN 0.332 nan 8.270 nan 0.000 0.437 144 P HA -0.102 nan 4.420 nan 0.000 0.216 144 P C 0.033 177.347 177.300 0.022 0.000 1.153 144 P CA 1.306 64.415 63.100 0.015 0.000 0.848 144 P CB 0.196 31.902 31.700 0.010 0.000 0.787 145 E N -0.600 119.612 120.200 0.019 0.000 2.472 145 E HA -0.025 4.324 4.350 -0.001 0.000 0.200 145 E C 1.843 178.470 176.600 0.044 0.000 1.046 145 E CA 0.949 57.365 56.400 0.027 0.000 0.871 145 E CB -0.789 28.921 29.700 0.016 0.000 0.806 145 E HN 0.222 nan 8.360 nan 0.000 0.533 146 A N 0.470 123.313 122.820 0.039 0.000 1.997 146 A HA 0.060 4.380 4.320 -0.001 0.000 0.212 146 A C 1.849 179.497 177.584 0.108 0.000 1.178 146 A CA 0.155 52.225 52.037 0.055 0.000 0.698 146 A CB -0.129 18.881 19.000 0.017 0.000 0.842 146 A HN 0.272 nan 8.150 nan 0.000 0.458 147 L N -0.373 120.893 121.223 0.072 0.000 2.275 147 L HA -0.057 4.282 4.340 -0.001 0.000 0.215 147 L C 1.961 178.866 176.870 0.058 0.000 1.119 147 L CA 1.328 56.206 54.840 0.063 0.000 0.790 147 L CB -0.650 41.432 42.059 0.038 0.000 0.919 147 L HN 0.304 nan 8.230 nan 0.000 0.443 148 I N -0.771 119.838 120.570 0.066 0.000 2.202 148 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 148 I C 2.370 178.528 176.117 0.068 0.000 1.091 148 I CA 1.327 62.658 61.300 0.052 0.000 1.368 148 I CB -0.708 37.323 38.000 0.053 0.000 1.058 148 I HN 0.211 nan 8.210 nan 0.000 0.410 149 Y N 1.169 121.461 120.300 -0.014 0.000 2.256 149 Y HA -0.304 4.246 4.550 -0.001 0.000 0.288 149 Y C 2.399 178.289 175.900 -0.016 0.000 1.155 149 Y CA 1.521 59.613 58.100 -0.014 0.000 1.203 149 Y CB -0.262 38.195 38.460 -0.005 0.000 0.980 149 Y HN 0.166 nan 8.280 nan 0.000 0.530 150 A N -0.484 122.403 122.820 0.112 0.000 1.933 150 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 150 A C 2.256 179.805 177.584 -0.058 0.000 1.175 150 A CA 2.151 54.216 52.037 0.046 0.000 0.628 150 A CB -1.383 17.660 19.000 0.072 0.000 0.814 150 A HN 0.554 nan 8.150 nan 0.000 0.444 151 V N -3.328 116.544 119.914 -0.070 0.000 3.052 151 V HA -0.012 4.108 4.120 -0.001 0.000 0.254 151 V C 2.046 178.039 176.094 -0.169 0.000 1.100 151 V CA 1.529 63.764 62.300 -0.108 0.000 1.112 151 V CB -0.660 31.117 31.823 -0.078 0.000 0.738 151 V HN 0.462 nan 8.190 nan 0.000 0.469 152 M N -0.219 119.267 119.600 -0.191 0.000 2.296 152 M HA -0.114 4.365 4.480 -0.001 0.000 0.265 152 M C 2.235 178.360 176.300 -0.292 0.000 1.064 152 M CA 1.869 57.024 55.300 -0.242 0.000 1.109 152 M CB -0.327 32.116 32.600 -0.262 0.000 1.396 152 M HN 0.406 nan 8.290 nan 0.000 0.430 153 Q N 0.926 120.539 119.800 -0.311 0.000 1.969 153 Q HA -0.085 4.254 4.340 -0.001 0.000 0.198 153 Q C 1.874 177.752 176.000 -0.202 0.000 0.978 153 Q CA 1.319 56.965 55.803 -0.261 0.000 0.830 153 Q CB -0.454 28.155 28.738 -0.215 0.000 0.896 153 Q HN 0.427 nan 8.270 nan 0.000 0.431 154 L N 0.534 121.646 121.223 -0.186 0.000 2.349 154 L HA -0.177 4.163 4.340 -0.001 0.000 0.220 154 L C 2.043 178.712 176.870 -0.335 0.000 1.130 154 L CA 1.635 56.341 54.840 -0.223 0.000 0.791 154 L CB -0.325 41.615 42.059 -0.198 0.000 0.918 154 L HN 0.318 nan 8.230 nan 0.000 0.444 155 Q N -0.099 119.521 119.800 -0.299 0.000 1.969 155 Q HA -0.221 4.119 4.340 -0.001 0.000 0.198 155 Q C 1.955 177.766 176.000 -0.316 0.000 0.978 155 Q CA 1.581 57.185 55.803 -0.332 0.000 0.830 155 Q CB -0.272 28.297 28.738 -0.282 0.000 0.896 155 Q HN 0.434 nan 8.270 nan 0.000 0.431 156 K N 1.112 121.356 120.400 -0.261 0.000 2.585 156 K HA -0.166 4.153 4.320 -0.001 0.000 0.194 156 K C 1.425 177.915 176.600 -0.183 0.000 1.037 156 K CA 1.125 57.284 56.287 -0.213 0.000 0.964 156 K CB 0.008 32.403 32.500 -0.175 0.000 0.787 156 K HN 0.074 nan 8.250 nan 0.000 0.488 157 K N 0.949 121.229 120.400 -0.199 0.000 2.202 157 K HA -0.024 4.295 4.320 -0.001 0.000 0.201 157 K C 1.937 178.460 176.600 -0.128 0.000 1.051 157 K CA 0.797 56.994 56.287 -0.149 0.000 0.977 157 K CB 0.215 32.648 32.500 -0.113 0.000 0.792 157 K HN 0.098 nan 8.250 nan 0.000 0.469 158 V N -0.939 118.836 119.914 -0.232 0.000 3.041 158 V HA -0.013 4.106 4.120 -0.001 0.000 0.260 158 V C 1.601 177.637 176.094 -0.096 0.000 1.105 158 V CA 0.846 63.046 62.300 -0.167 0.000 1.125 158 V CB -0.569 30.942 31.823 -0.520 0.000 0.730 158 V HN 0.165 nan 8.190 nan 0.000 0.479 159 R N 1.319 121.734 120.500 -0.141 0.000 2.280 159 R HA 0.253 4.592 4.340 -0.001 0.000 0.207 159 R C 1.669 177.949 176.300 -0.033 0.000 1.043 159 R CA 0.674 56.734 56.100 -0.065 0.000 1.006 159 R CB -0.413 29.829 30.300 -0.097 0.000 0.885 159 R HN 0.767 nan 8.270 nan 0.000 0.467 160 G N 1.413 110.174 108.800 -0.066 0.000 2.225 160 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.264 160 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.264 160 G C 0.203 175.011 174.900 -0.153 0.000 1.060 160 G CA 0.264 45.315 45.100 -0.082 0.000 0.833 160 G HN 0.451 nan 8.290 nan 0.000 0.498 161 Q N -0.861 118.837 119.800 -0.171 0.000 2.165 161 Q HA 0.612 4.951 4.340 -0.001 0.000 0.245 161 Q C 0.561 176.387 176.000 -0.288 0.000 0.841 161 Q CA 0.479 56.169 55.803 -0.187 0.000 1.078 161 Q CB 0.495 29.194 28.738 -0.065 0.000 1.169 161 Q HN 0.963 nan 8.270 nan 0.000 0.475 162 A N 0.400 122.975 122.820 -0.409 0.000 2.393 162 A HA 0.701 5.020 4.320 -0.001 0.000 0.306 162 A C -1.671 175.677 177.584 -0.394 0.000 1.050 162 A CA -0.447 51.412 52.037 -0.298 0.000 0.724 162 A CB 0.706 19.630 19.000 -0.127 0.000 1.248 162 A HN 0.281 nan 8.150 nan 0.000 0.424 163 Y N 0.813 121.126 120.300 0.021 0.000 2.536 163 Y HA 0.502 5.051 4.550 -0.001 0.000 0.347 163 Y C 0.567 176.486 175.900 0.031 0.000 1.000 163 Y CA -1.356 56.760 58.100 0.027 0.000 1.051 163 Y CB 1.311 39.786 38.460 0.025 0.000 1.259 163 Y HN 0.875 nan 8.280 nan 0.000 0.468 164 N N -0.274 118.544 118.700 0.197 0.000 2.328 164 N HA 0.080 4.820 4.740 -0.001 0.000 0.277 164 N C 0.406 175.979 175.510 0.105 0.000 1.286 164 N CA -0.381 52.745 53.050 0.126 0.000 0.949 164 N CB 0.483 39.028 38.487 0.097 0.000 1.136 164 N HN 0.605 nan 8.380 nan 0.000 0.550 165 E N -0.797 119.445 120.200 0.070 0.000 2.427 165 E HA -0.018 4.331 4.350 -0.001 0.000 0.196 165 E C 1.226 177.845 176.600 0.032 0.000 1.028 165 E CA 0.321 56.749 56.400 0.047 0.000 0.864 165 E CB -0.024 29.697 29.700 0.036 0.000 0.813 165 E HN 0.497 nan 8.360 nan 0.000 0.514 166 R N -0.897 119.626 120.500 0.040 0.000 2.200 166 R HA 0.031 4.370 4.340 -0.001 0.000 0.208 166 R C 1.550 177.861 176.300 0.019 0.000 1.033 166 R CA 0.799 56.916 56.100 0.029 0.000 1.000 166 R CB 0.333 30.654 30.300 0.035 0.000 0.906 166 R HN 0.177 nan 8.270 nan 0.000 0.462 167 G N 0.846 109.662 108.800 0.028 0.000 2.229 167 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.189 167 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.189 167 G C -0.396 174.533 174.900 0.049 0.000 1.000 167 G CA -0.535 44.555 45.100 -0.017 0.000 0.663 167 G HN 0.328 nan 8.290 nan 0.000 0.493 168 E N 0.905 121.183 120.200 0.130 0.000 2.354 168 E HA 0.403 4.752 4.350 -0.001 0.000 0.269 168 E C 0.554 177.361 176.600 0.345 0.000 1.036 168 E CA -0.608 55.906 56.400 0.189 0.000 0.876 168 E CB 1.170 30.941 29.700 0.118 0.000 1.009 168 E HN 0.371 nan 8.360 nan 0.000 0.416 169 R N 3.190 123.903 120.500 0.355 0.000 2.491 169 R HA 0.151 4.491 4.340 -0.001 0.000 0.283 169 R C -0.800 175.504 176.300 0.006 0.000 1.072 169 R CA -0.231 55.931 56.100 0.104 0.000 1.048 169 R CB 0.337 30.668 30.300 0.051 0.000 0.983 169 R HN 0.482 nan 8.270 nan 0.000 0.450 170 L N 6.910 128.082 121.223 -0.085 0.000 2.295 170 L HA 0.431 4.771 4.340 -0.001 0.000 0.285 170 L C -1.779 175.081 176.870 -0.016 0.000 1.035 170 L CA -2.358 52.471 54.840 -0.019 0.000 0.806 170 L CB 1.782 43.839 42.059 -0.002 0.000 1.214 170 L HN 0.597 nan 8.230 nan 0.000 0.426 171 P HA 0.088 nan 4.420 nan 0.000 0.266 171 P C -2.323 175.026 177.300 0.082 0.000 1.215 171 P CA -1.106 62.020 63.100 0.043 0.000 0.763 171 P CB 0.626 32.354 31.700 0.047 0.000 0.806 172 P HA -0.133 nan 4.420 nan 0.000 0.215 172 P C 0.359 177.927 177.300 0.447 0.000 1.157 172 P CA 1.260 64.499 63.100 0.231 0.000 0.874 172 P CB 0.162 31.999 31.700 0.229 0.000 0.790 173 V N -0.732 119.317 119.914 0.226 0.000 2.581 173 V HA 0.522 4.642 4.120 -0.001 0.000 0.303 173 V C 0.335 176.427 176.094 -0.003 0.000 1.041 173 V CA -1.021 61.269 62.300 -0.016 0.000 0.907 173 V CB 1.475 33.095 31.823 -0.339 0.000 0.994 173 V HN -0.043 nan 8.190 nan 0.000 0.442 174 A N 3.732 126.552 122.820 -0.000 0.000 3.037 174 A HA 0.775 5.094 4.320 -0.001 0.000 0.272 174 A C 0.388 177.983 177.584 0.020 0.000 1.723 174 A CA 0.519 52.572 52.037 0.025 0.000 1.413 174 A CB -0.664 18.362 19.000 0.044 0.000 1.112 174 A HN 1.324 nan 8.150 nan 0.000 0.606 175 A N 0.000 122.818 122.820 -0.003 0.000 2.254 175 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 175 A CA 0.000 52.043 52.037 0.010 0.000 0.836 175 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486