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 3ofp_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 R N 1.245 121.746 120.500 0.002 0.000 2.062 3 R HA 0.246 4.586 4.340 0.000 0.000 0.218 3 R C 1.044 177.345 176.300 0.002 0.000 1.161 3 R CA 0.348 56.449 56.100 0.002 0.000 0.994 3 R CB -0.684 29.617 30.300 0.002 0.000 0.888 3 R HN 0.054 nan 8.270 nan 0.000 0.442 4 R N 2.363 122.864 120.500 0.002 0.000 2.862 4 R HA -0.004 4.336 4.340 0.000 0.000 0.267 4 R C -0.522 175.779 176.300 0.002 0.000 0.995 4 R CA 0.638 56.739 56.100 0.002 0.000 1.140 4 R CB 0.462 30.763 30.300 0.002 0.000 1.031 4 R HN 0.225 nan 8.270 nan 0.000 0.459 5 V N 2.802 122.717 119.914 0.002 0.000 2.558 5 V HA 0.306 4.426 4.120 0.000 0.000 0.261 5 V C 0.196 176.292 176.094 0.002 0.000 0.958 5 V CA -0.842 61.460 62.300 0.002 0.000 0.852 5 V CB -0.133 31.691 31.823 0.002 0.000 1.067 5 V HN 0.833 nan 8.190 nan 0.000 0.468 6 I N 1.810 122.382 120.570 0.003 0.000 2.696 6 I HA 0.675 4.845 4.170 0.000 0.000 0.284 6 I C 1.318 177.437 176.117 0.003 0.000 1.129 6 I CA 0.601 61.903 61.300 0.003 0.000 1.410 6 I CB 1.748 39.750 38.000 0.003 0.000 1.399 6 I HN 0.449 nan 8.210 nan 0.000 0.579 7 G N 4.127 112.928 108.800 0.003 0.000 2.426 7 G HA2 0.097 4.057 3.960 0.000 0.000 0.214 7 G HA3 0.097 4.057 3.960 0.000 0.000 0.214 7 G C 0.605 175.508 174.900 0.004 0.000 1.156 7 G CA 0.479 45.581 45.100 0.004 0.000 0.802 7 G HN 0.718 nan 8.290 nan 0.000 0.534 8 Q N -2.018 117.785 119.800 0.005 0.000 2.713 8 Q HA 0.089 4.429 4.340 0.000 0.000 0.325 8 Q C -0.710 175.293 176.000 0.005 0.000 0.693 8 Q CA -0.331 55.475 55.803 0.005 0.000 1.058 8 Q CB 0.042 28.784 28.738 0.006 0.000 1.228 8 Q HN 0.494 nan 8.270 nan 0.000 0.477 9 R N 0.035 120.538 120.500 0.006 0.000 3.482 9 R HA 0.809 5.149 4.340 0.000 0.000 0.231 9 R C -1.080 175.224 176.300 0.006 0.000 1.451 9 R CA -0.505 55.598 56.100 0.006 0.000 0.961 9 R CB 0.581 30.884 30.300 0.006 0.000 1.579 9 R HN 0.397 nan 8.270 nan 0.000 0.491 10 K N 1.091 121.495 120.400 0.007 0.000 2.536 10 K HA 0.264 4.584 4.320 0.000 0.000 0.335 10 K C -0.729 175.876 176.600 0.008 0.000 1.390 10 K CA -0.242 56.050 56.287 0.008 0.000 1.083 10 K CB -0.501 32.002 32.500 0.006 0.000 1.416 10 K HN 0.675 nan 8.250 nan 0.000 0.509 11 I N 0.690 121.267 120.570 0.011 0.000 2.472 11 I HA 0.506 4.676 4.170 0.000 0.000 0.290 11 I C 0.402 176.527 176.117 0.014 0.000 1.016 11 I CA -1.264 60.044 61.300 0.012 0.000 1.348 11 I CB 0.695 38.704 38.000 0.015 0.000 1.417 11 I HN 0.466 nan 8.210 nan 0.000 0.521 12 L N 5.259 126.489 121.223 0.012 0.000 2.485 12 L HA 0.497 4.837 4.340 0.000 0.000 0.275 12 L C -2.185 174.697 176.870 0.020 0.000 1.207 12 L CA -1.237 53.610 54.840 0.012 0.000 0.855 12 L CB -1.233 40.831 42.059 0.008 0.000 1.114 12 L HN 0.566 nan 8.230 nan 0.000 0.485 13 P HA -0.013 nan 4.420 nan 0.000 0.281 13 P C -0.409 176.920 177.300 0.048 0.000 1.274 13 P CA -0.354 62.770 63.100 0.039 0.000 0.794 13 P CB 0.394 32.113 31.700 0.032 0.000 1.201 14 D N 0.183 120.632 120.400 0.081 0.000 2.424 14 D HA 0.010 4.650 4.640 0.000 0.000 0.244 14 D C -1.086 175.254 176.300 0.067 0.000 1.134 14 D CA -1.523 52.535 54.000 0.096 0.000 0.881 14 D CB 0.512 41.434 40.800 0.203 0.000 1.191 14 D HN 0.128 nan 8.370 nan 0.000 0.445 15 P HA -0.122 nan 4.420 nan 0.000 0.219 15 P C 0.716 178.030 177.300 0.023 0.000 1.146 15 P CA 1.216 64.322 63.100 0.010 0.000 0.808 15 P CB 0.637 32.324 31.700 -0.023 0.000 0.779 16 K N -3.051 117.385 120.400 0.060 0.000 2.493 16 K HA 0.140 4.460 4.320 0.000 0.000 0.201 16 K C 1.795 178.481 176.600 0.143 0.000 1.355 16 K CA -0.009 56.329 56.287 0.085 0.000 0.953 16 K CB -0.228 32.323 32.500 0.086 0.000 1.316 16 K HN 0.035 nan 8.250 nan 0.000 0.522 17 F N 1.414 121.407 119.950 0.072 0.000 2.092 17 F HA 0.190 4.717 4.527 0.000 0.000 0.286 17 F C 0.633 176.452 175.800 0.031 0.000 1.116 17 F CA 1.913 59.959 58.000 0.076 0.000 1.185 17 F CB 0.480 39.560 39.000 0.133 0.000 1.034 17 F HN 0.166 nan 8.300 nan 0.000 0.479 18 G N 1.194 110.156 108.800 0.271 0.000 2.766 18 G HA2 0.093 4.053 3.960 0.000 0.000 0.208 18 G HA3 0.093 4.053 3.960 0.000 0.000 0.208 18 G C -0.829 174.222 174.900 0.252 0.000 0.991 18 G CA -0.019 45.147 45.100 0.110 0.000 1.212 18 G HN 0.526 nan 8.290 nan 0.000 0.617 19 S N -0.355 115.518 115.700 0.287 0.000 2.502 19 S HA 0.653 5.123 4.470 0.000 0.000 0.304 19 S C 1.186 175.841 174.600 0.092 0.000 1.097 19 S CA -0.439 57.882 58.200 0.201 0.000 1.045 19 S CB 1.264 64.532 63.200 0.113 0.000 1.019 19 S HN 0.303 nan 8.310 nan 0.000 0.481 20 E N 3.526 123.761 120.200 0.058 0.000 2.033 20 E HA -0.036 4.314 4.350 0.000 0.000 0.189 20 E C 1.683 178.307 176.600 0.039 0.000 0.979 20 E CA 1.017 57.441 56.400 0.040 0.000 0.802 20 E CB -0.281 29.436 29.700 0.028 0.000 0.763 20 E HN 0.589 nan 8.360 nan 0.000 0.449 21 L N 1.053 122.286 121.223 0.016 0.000 2.005 21 L HA -0.086 4.254 4.340 0.000 0.000 0.207 21 L C 2.613 179.539 176.870 0.093 0.000 1.072 21 L CA 1.020 55.879 54.840 0.030 0.000 0.744 21 L CB -0.809 41.237 42.059 -0.022 0.000 0.895 21 L HN 0.094 nan 8.230 nan 0.000 0.433 22 L N -0.632 120.602 121.223 0.020 0.000 2.127 22 L HA -0.218 4.122 4.340 0.000 0.000 0.211 22 L C 2.578 179.553 176.870 0.176 0.000 1.089 22 L CA 1.323 56.255 54.840 0.152 0.000 0.757 22 L CB -0.325 41.726 42.059 -0.013 0.000 0.899 22 L HN 0.279 nan 8.230 nan 0.000 0.434 23 A N 0.101 122.983 122.820 0.103 0.000 1.903 23 A HA -0.321 3.999 4.320 0.000 0.000 0.219 23 A C 2.342 179.971 177.584 0.076 0.000 1.191 23 A CA 2.360 54.444 52.037 0.078 0.000 0.638 23 A CB -0.486 18.550 19.000 0.059 0.000 0.823 23 A HN 0.496 nan 8.150 nan 0.000 0.451 24 K N -2.244 118.213 120.400 0.094 0.000 2.372 24 K HA 0.210 4.530 4.320 0.000 0.000 0.200 24 K C 0.994 177.668 176.600 0.124 0.000 1.022 24 K CA -0.125 56.208 56.287 0.077 0.000 1.125 24 K CB 0.016 32.550 32.500 0.057 0.000 0.855 24 K HN 0.440 nan 8.250 nan 0.000 0.524 25 F N 0.491 120.455 119.950 0.023 0.000 2.317 25 F HA -0.080 4.447 4.527 0.000 0.000 0.293 25 F C 1.516 177.343 175.800 0.045 0.000 1.085 25 F CA 0.792 58.824 58.000 0.052 0.000 1.390 25 F CB -0.025 39.041 39.000 0.110 0.000 1.077 25 F HN -0.125 nan 8.300 nan 0.000 0.517 26 V N -0.681 119.211 119.914 -0.036 0.000 2.427 26 V HA -0.183 3.937 4.120 0.000 0.000 0.248 26 V C 1.957 177.967 176.094 -0.138 0.000 1.051 26 V CA 2.136 64.357 62.300 -0.130 0.000 1.048 26 V CB -1.191 30.623 31.823 -0.015 0.000 0.666 26 V HN 0.258 nan 8.190 nan 0.000 0.456 27 N N 0.746 119.401 118.700 -0.076 0.000 2.171 27 N HA 0.031 4.771 4.740 0.000 0.000 0.184 27 N C 1.822 177.278 175.510 -0.089 0.000 1.021 27 N CA 1.554 54.565 53.050 -0.065 0.000 0.854 27 N CB -0.478 37.992 38.487 -0.028 0.000 0.994 27 N HN 0.338 nan 8.380 nan 0.000 0.426 28 I N 0.962 121.473 120.570 -0.097 0.000 2.181 28 I HA -0.252 3.918 4.170 0.000 0.000 0.247 28 I C 1.981 178.009 176.117 -0.148 0.000 1.081 28 I CA 0.925 62.161 61.300 -0.106 0.000 1.340 28 I CB -0.806 37.141 38.000 -0.088 0.000 1.036 28 I HN 0.159 nan 8.210 nan 0.000 0.417 29 L N 0.082 121.164 121.223 -0.235 0.000 1.863 29 L HA -0.113 4.227 4.340 0.000 0.000 0.225 29 L C 1.760 178.558 176.870 -0.119 0.000 1.098 29 L CA 1.319 56.036 54.840 -0.204 0.000 0.814 29 L CB -0.658 41.239 42.059 -0.268 0.000 0.888 29 L HN 0.242 nan 8.230 nan 0.000 0.431 30 M N -1.959 117.577 119.600 -0.107 0.000 7.319 30 M HA -0.301 4.179 4.480 0.000 0.000 0.121 30 M C 0.051 176.321 176.300 -0.050 0.000 0.480 30 M CA 2.089 57.348 55.300 -0.069 0.000 1.311 30 M CB -0.879 31.686 32.600 -0.059 0.000 0.421 30 M HN 0.522 nan 8.290 nan 0.000 0.165 31 V N -0.243 119.649 119.914 -0.037 0.000 2.195 31 V HA -0.008 4.112 4.120 0.000 0.000 0.323 31 V C -1.175 174.906 176.094 -0.022 0.000 1.705 31 V CA 0.568 62.853 62.300 -0.026 0.000 0.779 31 V CB 0.619 32.428 31.823 -0.024 0.000 1.183 31 V HN 1.099 nan 8.190 nan 0.000 0.246 32 D N 2.447 122.837 120.400 -0.016 0.000 3.018 32 D HA -0.152 4.488 4.640 0.000 0.000 0.224 32 D C 1.123 177.414 176.300 -0.015 0.000 1.185 32 D CA 2.566 56.558 54.000 -0.014 0.000 0.858 32 D CB -1.399 39.393 40.800 -0.013 0.000 1.112 32 D HN 2.330 nan 8.370 nan 0.000 0.415 33 G N -0.034 108.756 108.800 -0.017 0.000 2.361 33 G HA2 -0.413 3.547 3.960 0.000 0.000 0.294 33 G HA3 -0.413 3.547 3.960 0.000 0.000 0.294 33 G C 0.214 175.103 174.900 -0.019 0.000 1.004 33 G CA 0.904 45.993 45.100 -0.018 0.000 0.870 33 G HN 0.484 nan 8.290 nan 0.000 0.510 34 K N 0.103 120.490 120.400 -0.021 0.000 2.457 34 K HA 0.235 4.555 4.320 0.000 0.000 0.226 34 K C 0.543 177.127 176.600 -0.027 0.000 1.114 34 K CA -0.428 55.846 56.287 -0.021 0.000 1.089 34 K CB 0.764 33.252 32.500 -0.019 0.000 1.739 34 K HN 0.227 nan 8.250 nan 0.000 0.473 35 K N 1.762 122.145 120.400 -0.028 0.000 2.171 35 K HA 0.040 4.360 4.320 0.000 0.000 0.274 35 K C 0.149 176.728 176.600 -0.035 0.000 1.110 35 K CA 0.168 56.434 56.287 -0.034 0.000 0.952 35 K CB 0.222 32.702 32.500 -0.033 0.000 1.309 35 K HN 0.412 nan 8.250 nan 0.000 0.414 36 S N 1.166 116.844 115.700 -0.037 0.000 2.453 36 S HA -0.051 4.419 4.470 0.000 0.000 0.185 36 S C 0.900 175.480 174.600 -0.033 0.000 0.794 36 S CA 0.035 58.212 58.200 -0.037 0.000 1.376 36 S CB -0.045 63.137 63.200 -0.030 0.000 0.954 36 S HN 0.538 nan 8.310 nan 0.000 0.339 37 T N 1.808 116.346 114.554 -0.027 0.000 3.118 37 T HA 0.377 4.727 4.350 0.000 0.000 0.260 37 T C 1.594 176.280 174.700 -0.024 0.000 1.139 37 T CA 0.991 63.078 62.100 -0.021 0.000 1.085 37 T CB 0.080 68.938 68.868 -0.017 0.000 0.934 37 T HN 0.521 nan 8.240 nan 0.000 0.518 38 A N 1.579 124.378 122.820 -0.035 0.000 2.044 38 A HA 0.139 4.459 4.320 0.000 0.000 0.213 38 A C 1.947 179.507 177.584 -0.040 0.000 1.169 38 A CA 0.328 52.337 52.037 -0.047 0.000 0.724 38 A CB -0.030 18.930 19.000 -0.067 0.000 0.840 38 A HN 0.439 nan 8.150 nan 0.000 0.463 39 E N 0.231 120.405 120.200 -0.043 0.000 2.489 39 E HA 0.040 4.390 4.350 0.000 0.000 0.193 39 E C 1.395 177.973 176.600 -0.036 0.000 1.057 39 E CA 0.417 56.785 56.400 -0.053 0.000 0.866 39 E CB 0.129 29.771 29.700 -0.097 0.000 0.916 39 E HN 0.511 nan 8.360 nan 0.000 0.500 40 S N 0.779 116.469 115.700 -0.016 0.000 2.406 40 S HA 0.062 4.532 4.470 0.000 0.000 0.224 40 S C 1.772 176.392 174.600 0.032 0.000 1.030 40 S CA 0.373 58.577 58.200 0.006 0.000 0.958 40 S CB 0.127 63.327 63.200 -0.000 0.000 0.811 40 S HN 0.239 nan 8.310 nan 0.000 0.489 41 I N 1.845 122.430 120.570 0.024 0.000 3.564 41 I HA 0.076 4.246 4.170 0.000 0.000 0.294 41 I C -0.296 175.870 176.117 0.081 0.000 1.289 41 I CA 0.218 61.541 61.300 0.039 0.000 1.325 41 I CB -0.174 37.833 38.000 0.011 0.000 1.039 41 I HN 0.031 nan 8.210 nan 0.000 0.474 42 V N -0.442 119.536 119.914 0.107 0.000 2.715 42 V HA 0.292 4.412 4.120 0.000 0.000 0.310 42 V C 0.262 176.554 176.094 0.330 0.000 1.054 42 V CA -0.459 61.970 62.300 0.215 0.000 0.928 42 V CB 1.500 33.454 31.823 0.219 0.000 1.007 42 V HN 0.358 nan 8.190 nan 0.000 0.437 43 Y N 1.381 121.699 120.300 0.030 0.000 4.897 43 Y HA -0.326 4.224 4.550 0.000 0.000 0.263 43 Y C 1.880 177.791 175.900 0.018 0.000 0.945 43 Y CA 1.168 59.275 58.100 0.013 0.000 1.858 43 Y CB -1.143 37.322 38.460 0.009 0.000 1.296 43 Y HN 0.654 nan 8.280 nan 0.000 0.490 44 S N -1.264 114.534 115.700 0.162 0.000 2.589 44 S HA 0.538 5.008 4.470 0.000 0.000 0.235 44 S C 1.195 175.837 174.600 0.071 0.000 1.051 44 S CA 0.375 58.632 58.200 0.095 0.000 0.978 44 S CB 0.384 63.633 63.200 0.080 0.000 0.929 44 S HN 0.422 nan 8.310 nan 0.000 0.523 45 A N 0.677 123.549 122.820 0.087 0.000 2.470 45 A HA 0.496 4.816 4.320 0.000 0.000 0.251 45 A C 1.202 178.834 177.584 0.080 0.000 1.245 45 A CA -0.110 51.973 52.037 0.076 0.000 0.932 45 A CB -0.108 18.942 19.000 0.083 0.000 1.037 45 A HN 0.472 nan 8.150 nan 0.000 0.522 46 L N -1.555 119.707 121.223 0.065 0.000 2.575 46 L HA 0.342 4.682 4.340 0.000 0.000 0.228 46 L C 0.999 177.864 176.870 -0.008 0.000 1.075 46 L CA 1.189 56.048 54.840 0.031 0.000 0.867 46 L CB 0.111 42.155 42.059 -0.024 0.000 1.097 46 L HN 0.152 nan 8.230 nan 0.000 0.485 47 E N -0.345 119.853 120.200 -0.004 0.000 2.502 47 E HA 0.095 4.445 4.350 0.000 0.000 0.194 47 E C 0.367 176.968 176.600 0.002 0.000 1.062 47 E CA 0.500 56.893 56.400 -0.010 0.000 0.867 47 E CB -0.062 29.636 29.700 -0.004 0.000 0.888 47 E HN 0.444 nan 8.360 nan 0.000 0.510 48 T N 0.486 115.047 114.554 0.012 0.000 3.296 48 T HA 0.220 4.570 4.350 0.000 0.000 0.285 48 T C 0.702 175.410 174.700 0.013 0.000 1.014 48 T CA -0.208 61.900 62.100 0.013 0.000 0.920 48 T CB 0.342 69.221 68.868 0.018 0.000 1.143 48 T HN 0.019 nan 8.240 nan 0.000 0.522 49 L N 0.333 121.563 121.223 0.012 0.000 3.606 49 L HA 0.569 4.909 4.340 0.000 0.000 0.336 49 L C 0.934 177.808 176.870 0.006 0.000 1.300 49 L CA 0.185 55.031 54.840 0.011 0.000 1.050 49 L CB -0.211 41.859 42.059 0.019 0.000 1.439 49 L HN 0.231 nan 8.230 nan 0.000 0.621 50 A N -0.164 122.656 122.820 -0.001 0.000 2.055 50 A HA 0.020 4.340 4.320 0.000 0.000 0.205 50 A C 1.683 179.263 177.584 -0.006 0.000 1.235 50 A CA 0.783 52.815 52.037 -0.008 0.000 0.822 50 A CB 0.184 19.171 19.000 -0.021 0.000 0.903 50 A HN 0.554 nan 8.150 nan 0.000 0.473 51 Q N -1.060 118.738 119.800 -0.004 0.000 2.280 51 Q HA 0.252 4.592 4.340 0.000 0.000 0.228 51 Q C 1.455 177.454 176.000 -0.001 0.000 0.857 51 Q CA -0.281 55.520 55.803 -0.003 0.000 0.939 51 Q CB 0.162 28.898 28.738 -0.003 0.000 1.114 51 Q HN 0.500 nan 8.270 nan 0.000 0.514 52 R N 0.597 121.097 120.500 -0.000 0.000 1.240 52 R HA 0.080 4.420 4.340 0.000 0.000 0.091 52 R C 1.611 177.910 176.300 -0.000 0.000 0.586 52 R CA 1.223 57.323 56.100 0.001 0.000 1.956 52 R CB -0.616 29.685 30.300 0.002 0.000 0.524 52 R HN 0.061 nan 8.270 nan 0.000 0.749 53 S N 0.181 115.880 115.700 -0.001 0.000 2.671 53 S HA 0.145 4.615 4.470 0.000 0.000 0.220 53 S C 0.178 174.777 174.600 -0.002 0.000 0.951 53 S CA -0.145 58.054 58.200 -0.002 0.000 0.932 53 S CB -0.223 62.975 63.200 -0.003 0.000 0.777 53 S HN 0.503 nan 8.310 nan 0.000 0.508 54 G N 1.030 109.829 108.800 -0.001 0.000 2.367 54 G HA2 0.515 4.475 3.960 0.000 0.000 0.314 54 G HA3 0.515 4.475 3.960 0.000 0.000 0.314 54 G C -0.972 173.928 174.900 -0.000 0.000 1.130 54 G CA -0.826 44.274 45.100 0.000 0.000 0.864 54 G HN 0.318 nan 8.290 nan 0.000 0.486 55 K N 1.812 122.212 120.400 0.001 0.000 2.403 55 K HA 0.560 4.880 4.320 0.000 0.000 0.235 55 K C 0.429 177.029 176.600 -0.001 0.000 1.142 55 K CA -0.327 55.960 56.287 0.000 0.000 1.114 55 K CB 0.682 33.183 32.500 0.001 0.000 1.777 55 K HN 0.580 nan 8.250 nan 0.000 0.424 56 S N 0.738 116.436 115.700 -0.004 0.000 3.795 56 S HA -0.206 4.264 4.470 0.000 0.000 0.682 56 S C 0.346 174.939 174.600 -0.012 0.000 1.792 56 S CA 0.267 58.462 58.200 -0.007 0.000 1.892 56 S CB -0.106 63.091 63.200 -0.004 0.000 0.343 56 S HN 0.718 nan 8.310 nan 0.000 1.341 57 E N 0.567 120.756 120.200 -0.019 0.000 2.394 57 E HA 0.232 4.582 4.350 0.000 0.000 0.191 57 E C 0.763 177.351 176.600 -0.020 0.000 1.044 57 E CA 0.045 56.425 56.400 -0.033 0.000 0.939 57 E CB -0.074 29.591 29.700 -0.058 0.000 1.089 57 E HN 0.462 nan 8.360 nan 0.000 0.456 58 L N -1.092 120.127 121.223 -0.006 0.000 2.713 58 L HA 0.273 4.613 4.340 0.000 0.000 0.245 58 L C 0.869 177.739 176.870 0.001 0.000 1.169 58 L CA 0.579 55.421 54.840 0.003 0.000 0.962 58 L CB -1.022 41.041 42.059 0.006 0.000 1.161 58 L HN 0.152 nan 8.230 nan 0.000 0.427 59 E N -1.685 118.509 120.200 -0.010 0.000 2.321 59 E HA 0.323 4.673 4.350 0.000 0.000 0.256 59 E C 1.254 177.846 176.600 -0.015 0.000 1.101 59 E CA 0.394 56.790 56.400 -0.006 0.000 1.790 59 E CB -0.480 29.231 29.700 0.018 0.000 3.331 59 E HN -0.021 nan 8.360 nan 0.000 1.027 60 A N 0.249 123.077 122.820 0.014 0.000 3.925 60 A HA -0.307 4.013 4.320 0.000 0.000 0.247 60 A C 1.326 179.095 177.584 0.308 0.000 0.630 60 A CA 2.140 54.218 52.037 0.069 0.000 1.174 60 A CB -2.341 16.612 19.000 -0.078 0.000 1.222 60 A HN 0.498 nan 8.150 nan 0.000 0.676 61 F N -1.883 117.991 119.950 -0.127 0.000 2.581 61 F HA 0.209 4.736 4.527 0.000 0.000 0.278 61 F C 1.435 177.178 175.800 -0.094 0.000 1.000 61 F CA 0.250 58.164 58.000 -0.144 0.000 1.230 61 F CB 0.385 39.255 39.000 -0.216 0.000 1.008 61 F HN 0.143 nan 8.300 nan 0.000 0.695 62 E N 1.053 121.324 120.200 0.119 0.000 2.565 62 E HA -0.061 4.289 4.350 0.000 0.000 0.212 62 E C 1.002 177.614 176.600 0.020 0.000 1.341 62 E CA 0.166 56.598 56.400 0.052 0.000 1.236 62 E CB -0.195 29.528 29.700 0.040 0.000 1.246 62 E HN 0.219 nan 8.360 nan 0.000 0.446 63 V N -1.376 118.539 119.914 0.002 0.000 3.048 63 V HA 0.144 4.264 4.120 0.000 0.000 0.241 63 V C 1.528 177.607 176.094 -0.025 0.000 1.129 63 V CA 0.946 63.240 62.300 -0.011 0.000 1.128 63 V CB 0.514 32.328 31.823 -0.015 0.000 0.849 63 V HN 0.322 nan 8.190 nan 0.000 0.475 64 A N -0.886 121.900 122.820 -0.057 0.000 2.507 64 A HA 0.469 4.789 4.320 0.000 0.000 0.270 64 A C 1.484 179.036 177.584 -0.053 0.000 1.318 64 A CA 0.216 52.213 52.037 -0.066 0.000 0.924 64 A CB -0.001 18.927 19.000 -0.120 0.000 1.061 64 A HN 0.425 nan 8.150 nan 0.000 0.516 65 L N -2.257 118.952 121.223 -0.024 0.000 2.840 65 L HA 0.280 4.620 4.340 0.000 0.000 0.249 65 L C 1.533 178.416 176.870 0.021 0.000 1.119 65 L CA 0.442 55.282 54.840 0.000 0.000 0.930 65 L CB 0.580 42.647 42.059 0.013 0.000 1.295 65 L HN 0.290 nan 8.230 nan 0.000 0.534 66 E N -0.412 119.797 120.200 0.016 0.000 2.364 66 E HA 0.058 4.408 4.350 0.000 0.000 0.196 66 E C 1.249 177.861 176.600 0.020 0.000 0.990 66 E CA 0.417 56.830 56.400 0.021 0.000 0.886 66 E CB 0.389 30.099 29.700 0.016 0.000 0.866 66 E HN 0.458 nan 8.360 nan 0.000 0.493 67 N N -0.685 118.022 118.700 0.012 0.000 2.418 67 N HA 0.018 4.758 4.740 0.000 0.000 0.199 67 N C -0.004 175.520 175.510 0.022 0.000 1.044 67 N CA 0.335 53.389 53.050 0.006 0.000 0.943 67 N CB 0.591 39.075 38.487 -0.005 0.000 1.154 67 N HN -0.140 nan 8.380 nan 0.000 0.467 68 V N 3.073 123.010 119.914 0.038 0.000 1.909 68 V HA 0.038 4.158 4.120 0.000 0.000 0.253 68 V C 0.171 176.344 176.094 0.131 0.000 1.734 68 V CA 0.388 62.746 62.300 0.096 0.000 1.661 68 V CB -1.355 30.535 31.823 0.110 0.000 1.552 68 V HN 0.225 nan 8.190 nan 0.000 0.506 69 R N 4.438 125.012 120.500 0.124 0.000 2.230 69 R HA 0.378 4.718 4.340 0.000 0.000 0.337 69 R C -2.790 173.632 176.300 0.204 0.000 1.063 69 R CA -2.050 54.133 56.100 0.137 0.000 0.935 69 R CB 0.631 30.997 30.300 0.110 0.000 1.121 69 R HN 0.181 nan 8.270 nan 0.000 0.486 70 P HA 0.064 nan 4.420 nan 0.000 0.266 70 P C -0.422 176.961 177.300 0.137 0.000 1.419 70 P CA 0.182 63.415 63.100 0.222 0.000 1.112 70 P CB 1.251 33.085 31.700 0.223 0.000 1.438 71 T N 1.521 116.148 114.554 0.121 0.000 3.085 71 T HA 0.118 4.468 4.350 0.000 0.000 0.241 71 T C 0.320 175.008 174.700 -0.019 0.000 0.988 71 T CA 0.417 62.548 62.100 0.051 0.000 1.117 71 T CB 0.311 69.215 68.868 0.060 0.000 0.978 71 T HN -0.031 nan 8.240 nan 0.000 0.454 72 V N 2.894 122.745 119.914 -0.105 0.000 2.334 72 V HA 0.554 4.674 4.120 0.000 0.000 0.281 72 V C -0.475 175.574 176.094 -0.074 0.000 1.016 72 V CA -0.941 61.268 62.300 -0.152 0.000 0.832 72 V CB 1.178 32.796 31.823 -0.342 0.000 0.999 72 V HN 0.418 nan 8.190 nan 0.000 0.439 73 E N 3.983 124.166 120.200 -0.027 0.000 2.158 73 E HA 0.543 4.893 4.350 0.000 0.000 0.271 73 E C -0.469 176.121 176.600 -0.016 0.000 0.911 73 E CA -0.782 55.622 56.400 0.007 0.000 0.767 73 E CB 2.179 31.908 29.700 0.047 0.000 1.120 73 E HN 0.679 nan 8.360 nan 0.000 0.405 74 V N 2.144 122.047 119.914 -0.018 0.000 2.572 74 V HA 0.397 4.517 4.120 0.000 0.000 0.291 74 V C -0.154 175.920 176.094 -0.033 0.000 1.039 74 V CA -0.334 61.946 62.300 -0.033 0.000 1.055 74 V CB 0.874 32.678 31.823 -0.032 0.000 0.969 74 V HN 0.666 nan 8.190 nan 0.000 0.482 75 K N 3.773 124.137 120.400 -0.060 0.000 2.400 75 K HA 0.809 5.129 4.320 0.000 0.000 0.246 75 K C -0.630 175.920 176.600 -0.083 0.000 0.995 75 K CA 0.030 56.280 56.287 -0.062 0.000 0.840 75 K CB 2.440 34.897 32.500 -0.072 0.000 1.293 75 K HN 1.115 nan 8.250 nan 0.000 0.445 76 S N 2.182 117.846 115.700 -0.059 0.000 2.733 76 S HA 0.699 5.169 4.470 0.000 0.000 0.294 76 S C -1.094 173.488 174.600 -0.030 0.000 1.149 76 S CA -1.062 57.110 58.200 -0.047 0.000 1.034 76 S CB 1.137 64.326 63.200 -0.017 0.000 1.015 76 S HN 0.479 nan 8.310 nan 0.000 0.486 77 R N 2.240 122.725 120.500 -0.025 0.000 2.542 77 R HA 0.378 4.718 4.340 0.000 0.000 0.284 77 R C -1.162 175.190 176.300 0.087 0.000 1.167 77 R CA -0.367 55.735 56.100 0.005 0.000 1.000 77 R CB 1.891 32.168 30.300 -0.038 0.000 1.229 77 R HN 0.929 nan 8.270 nan 0.000 0.416 78 R N 1.696 122.278 120.500 0.137 0.000 2.589 78 R HA 0.608 4.948 4.340 0.000 0.000 0.293 78 R C -0.767 175.667 176.300 0.224 0.000 0.963 78 R CA -0.570 55.701 56.100 0.285 0.000 0.905 78 R CB 1.644 32.042 30.300 0.163 0.000 1.144 78 R HN 0.246 nan 8.270 nan 0.000 0.459 79 V N -0.557 119.567 119.914 0.349 0.000 2.349 79 V HA 0.696 4.816 4.120 0.000 0.000 0.284 79 V C 0.518 176.724 176.094 0.187 0.000 1.014 79 V CA 0.045 62.459 62.300 0.190 0.000 0.826 79 V CB 0.776 32.664 31.823 0.108 0.000 1.009 79 V HN 1.091 nan 8.190 nan 0.000 0.431 80 G N 2.697 111.560 108.800 0.105 0.000 2.370 80 G HA2 0.305 4.265 3.960 0.000 0.000 0.268 80 G HA3 0.305 4.265 3.960 0.000 0.000 0.268 80 G C 0.905 175.833 174.900 0.047 0.000 1.122 80 G CA 0.016 45.159 45.100 0.073 0.000 0.963 80 G HN 2.847 nan 8.290 nan 0.000 0.500 81 G N -1.565 107.254 108.800 0.032 0.000 2.353 81 G HA2 0.167 4.127 3.960 0.000 0.000 0.294 81 G HA3 0.167 4.127 3.960 0.000 0.000 0.294 81 G C 0.244 175.122 174.900 -0.036 0.000 1.077 81 G CA 0.848 45.949 45.100 0.002 0.000 1.098 81 G HN 1.707 nan 8.290 nan 0.000 0.511 82 S N -1.308 114.361 115.700 -0.052 0.000 2.671 82 S HA 0.792 5.262 4.470 0.000 0.000 0.299 82 S C 0.791 175.299 174.600 -0.155 0.000 1.116 82 S CA -0.079 57.998 58.200 -0.204 0.000 0.912 82 S CB 1.821 64.738 63.200 -0.472 0.000 1.130 82 S HN 1.048 nan 8.310 nan 0.000 0.501 83 T N -0.866 113.553 114.554 -0.226 0.000 3.258 83 T HA 0.350 4.700 4.350 0.000 0.000 0.259 83 T C -0.274 174.423 174.700 -0.005 0.000 0.963 83 T CA -0.268 61.782 62.100 -0.084 0.000 0.919 83 T CB -0.934 67.899 68.868 -0.058 0.000 1.110 83 T HN 0.481 nan 8.240 nan 0.000 0.550 84 Y N 2.043 122.385 120.300 0.071 0.000 2.610 84 Y HA 0.161 4.711 4.550 0.000 0.000 0.332 84 Y C 1.104 176.964 175.900 -0.067 0.000 1.201 84 Y CA -0.408 57.731 58.100 0.065 0.000 1.465 84 Y CB 0.539 39.015 38.460 0.027 0.000 1.283 84 Y HN 0.209 nan 8.280 nan 0.000 0.563 85 Q N 3.792 123.579 119.800 -0.022 0.000 3.064 85 Q HA 0.251 4.591 4.340 0.000 0.000 0.258 85 Q C -1.381 174.155 176.000 -0.772 0.000 0.972 85 Q CA -0.388 55.270 55.803 -0.241 0.000 0.761 85 Q CB 1.347 30.065 28.738 -0.033 0.000 1.281 85 Q HN 0.432 nan 8.270 nan 0.000 0.455 86 V N 3.161 122.691 119.914 -0.641 0.000 2.432 86 V HA 0.315 4.435 4.120 0.000 0.000 0.275 86 V C -1.788 174.099 176.094 -0.344 0.000 1.043 86 V CA -1.567 60.320 62.300 -0.688 0.000 0.925 86 V CB 0.768 32.311 31.823 -0.467 0.000 0.985 86 V HN 0.395 nan 8.190 nan 0.000 0.466 87 P HA 0.352 nan 4.420 nan 0.000 0.271 87 P C -0.467 176.780 177.300 -0.089 0.000 1.218 87 P CA 0.210 63.236 63.100 -0.123 0.000 0.780 87 P CB 2.210 33.875 31.700 -0.059 0.000 0.901 88 V N 1.507 121.383 119.914 -0.064 0.000 3.065 88 V HA 0.387 4.507 4.120 0.000 0.000 0.312 88 V C -0.677 175.397 176.094 -0.034 0.000 1.412 88 V CA -0.466 61.806 62.300 -0.046 0.000 1.039 88 V CB 2.137 33.935 31.823 -0.041 0.000 1.077 88 V HN 0.569 nan 8.190 nan 0.000 0.473 89 E N -0.374 119.814 120.200 -0.021 0.000 2.549 89 E HA 0.829 5.179 4.350 0.000 0.000 0.200 89 E C -1.070 175.533 176.600 0.005 0.000 0.732 89 E CA 0.124 56.516 56.400 -0.012 0.000 0.987 89 E CB 1.344 31.036 29.700 -0.013 0.000 1.810 89 E HN 0.928 nan 8.360 nan 0.000 0.377 90 V N -3.047 116.874 119.914 0.012 0.000 3.156 90 V HA 0.652 4.772 4.120 0.000 0.000 0.306 90 V C -0.909 175.196 176.094 0.018 0.000 1.468 90 V CA -1.140 61.173 62.300 0.021 0.000 1.047 90 V CB 1.762 33.608 31.823 0.038 0.000 1.078 90 V HN 0.518 nan 8.190 nan 0.000 0.468 91 R N -0.252 120.259 120.500 0.019 0.000 2.923 91 R HA 0.558 4.898 4.340 0.000 0.000 0.252 91 R C -2.141 174.171 176.300 0.019 0.000 1.130 91 R CA -2.044 54.065 56.100 0.016 0.000 1.043 91 R CB 2.135 32.442 30.300 0.012 0.000 1.205 91 R HN 0.544 nan 8.270 nan 0.000 0.495 92 P HA -0.160 nan 4.420 nan 0.000 0.223 92 P C 1.087 178.396 177.300 0.015 0.000 1.140 92 P CA 0.750 63.860 63.100 0.017 0.000 0.783 92 P CB 0.218 31.927 31.700 0.015 0.000 0.759 93 V N -0.112 119.810 119.914 0.013 0.000 2.244 93 V HA -0.222 3.898 4.120 0.000 0.000 0.244 93 V C 2.381 178.479 176.094 0.007 0.000 1.042 93 V CA 1.893 64.200 62.300 0.011 0.000 1.006 93 V CB -0.640 31.189 31.823 0.011 0.000 0.641 93 V HN 0.140 nan 8.190 nan 0.000 0.446 94 R N -0.811 119.697 120.500 0.013 0.000 2.173 94 R HA 0.074 4.414 4.340 0.000 0.000 0.208 94 R C 2.376 178.684 176.300 0.013 0.000 1.035 94 R CA 0.179 56.286 56.100 0.012 0.000 1.004 94 R CB -0.294 30.028 30.300 0.036 0.000 0.917 94 R HN 0.370 nan 8.270 nan 0.000 0.462 95 R N 1.079 121.595 120.500 0.026 0.000 2.119 95 R HA -0.124 4.216 4.340 0.000 0.000 0.246 95 R C 1.314 177.621 176.300 0.011 0.000 1.146 95 R CA 1.532 57.652 56.100 0.035 0.000 0.962 95 R CB -0.246 30.074 30.300 0.034 0.000 0.863 95 R HN 0.349 nan 8.270 nan 0.000 0.442 96 N N -0.012 118.686 118.700 -0.004 0.000 2.414 96 N HA 0.003 4.743 4.740 0.000 0.000 0.189 96 N C 1.568 177.045 175.510 -0.055 0.000 1.039 96 N CA 1.093 54.134 53.050 -0.015 0.000 0.889 96 N CB -0.590 37.902 38.487 0.008 0.000 1.085 96 N HN 0.093 nan 8.380 nan 0.000 0.442 97 A N 1.056 123.849 122.820 -0.045 0.000 2.272 97 A HA 0.015 4.335 4.320 0.000 0.000 0.213 97 A C 2.048 179.527 177.584 -0.175 0.000 1.183 97 A CA 0.717 52.715 52.037 -0.065 0.000 0.719 97 A CB -0.683 18.299 19.000 -0.030 0.000 0.771 97 A HN 0.197 nan 8.150 nan 0.000 0.484 98 L N -1.926 119.136 121.223 -0.268 0.000 2.253 98 L HA 0.026 4.366 4.340 0.000 0.000 0.205 98 L C 2.966 179.139 176.870 -1.161 0.000 1.078 98 L CA 0.621 55.095 54.840 -0.611 0.000 0.805 98 L CB -0.633 41.198 42.059 -0.380 0.000 0.963 98 L HN 0.409 nan 8.230 nan 0.000 0.459 99 A N 1.811 124.232 122.820 -0.665 0.000 1.859 99 A HA -0.308 4.012 4.320 0.000 0.000 0.218 99 A C 2.250 179.574 177.584 -0.434 0.000 1.242 99 A CA 2.639 54.386 52.037 -0.484 0.000 0.661 99 A CB -0.838 18.052 19.000 -0.184 0.000 0.842 99 A HN 0.480 nan 8.150 nan 0.000 0.455 100 M N -1.864 117.610 119.600 -0.210 0.000 2.435 100 M HA -0.084 4.396 4.480 0.000 0.000 0.262 100 M C 1.723 177.929 176.300 -0.156 0.000 1.065 100 M CA 2.360 57.628 55.300 -0.053 0.000 1.076 100 M CB -1.053 31.685 32.600 0.231 0.000 1.403 100 M HN 0.295 nan 8.290 nan 0.000 0.454 101 R N 0.637 120.913 120.500 -0.373 0.000 2.152 101 R HA -0.084 4.256 4.340 0.000 0.000 0.232 101 R C 1.535 177.739 176.300 -0.161 0.000 1.117 101 R CA 1.855 57.755 56.100 -0.335 0.000 0.981 101 R CB -0.244 29.769 30.300 -0.478 0.000 0.870 101 R HN 0.678 nan 8.270 nan 0.000 0.451 102 W N -1.365 119.946 121.300 0.019 0.000 2.993 102 W HA 0.307 4.967 4.660 0.000 0.000 0.290 102 W C 0.951 177.474 176.519 0.005 0.000 1.203 102 W CA -0.494 56.857 57.345 0.010 0.000 1.582 102 W CB -0.259 29.207 29.460 0.010 0.000 1.033 102 W HN -0.019 nan 8.180 nan 0.000 0.594 103 I N 1.751 122.403 120.570 0.137 0.000 3.456 103 I HA -0.137 4.033 4.170 0.000 0.000 0.291 103 I C 1.697 177.847 176.117 0.054 0.000 1.307 103 I CA 0.804 62.154 61.300 0.082 0.000 1.333 103 I CB -0.384 37.638 38.000 0.037 0.000 1.032 103 I HN -0.203 nan 8.210 nan 0.000 0.506 104 V N -3.525 116.423 119.914 0.057 0.000 3.528 104 V HA 0.178 4.298 4.120 0.000 0.000 0.294 104 V C 1.670 177.794 176.094 0.050 0.000 1.404 104 V CA 0.176 62.494 62.300 0.030 0.000 1.065 104 V CB 0.292 32.115 31.823 -0.002 0.000 0.904 104 V HN 0.219 nan 8.190 nan 0.000 0.435 105 E N 2.445 122.696 120.200 0.084 0.000 2.033 105 E HA 0.164 4.514 4.350 0.000 0.000 0.189 105 E C 1.757 178.386 176.600 0.048 0.000 0.979 105 E CA 1.551 57.996 56.400 0.075 0.000 0.802 105 E CB -0.173 29.587 29.700 0.100 0.000 0.763 105 E HN 0.664 nan 8.360 nan 0.000 0.449 106 A N -0.409 122.441 122.820 0.049 0.000 2.684 106 A HA 0.600 4.920 4.320 0.000 0.000 0.288 106 A C 1.187 178.787 177.584 0.026 0.000 1.337 106 A CA 0.538 52.594 52.037 0.033 0.000 0.946 106 A CB -0.131 18.887 19.000 0.031 0.000 1.093 106 A HN 0.339 nan 8.150 nan 0.000 0.543 107 A N 0.344 123.179 122.820 0.025 0.000 1.896 107 A HA 0.143 4.463 4.320 0.000 0.000 0.213 107 A C 1.973 179.563 177.584 0.011 0.000 1.306 107 A CA 0.588 52.635 52.037 0.016 0.000 0.626 107 A CB -0.185 18.822 19.000 0.010 0.000 0.994 107 A HN 0.402 nan 8.150 nan 0.000 0.475 108 R N -0.076 120.429 120.500 0.009 0.000 2.297 108 R HA 0.096 4.436 4.340 0.000 0.000 0.197 108 R C 0.008 176.313 176.300 0.008 0.000 0.943 108 R CA 0.370 56.474 56.100 0.007 0.000 1.038 108 R CB 0.058 30.361 30.300 0.003 0.000 0.957 108 R HN 0.338 nan 8.270 nan 0.000 0.484 109 K N 0.764 121.171 120.400 0.012 0.000 3.127 109 K HA 0.148 4.468 4.320 0.000 0.000 0.236 109 K C -0.186 176.420 176.600 0.010 0.000 1.271 109 K CA -0.154 56.140 56.287 0.011 0.000 1.224 109 K CB 0.622 33.131 32.500 0.014 0.000 1.482 109 K HN -0.151 nan 8.250 nan 0.000 0.435 110 R N -1.400 119.106 120.500 0.009 0.000 2.885 110 R HA 0.360 4.700 4.340 0.000 0.000 0.260 110 R C 0.872 177.176 176.300 0.006 0.000 1.107 110 R CA -0.358 55.747 56.100 0.008 0.000 0.978 110 R CB 0.514 30.819 30.300 0.009 0.000 1.227 110 R HN 0.105 nan 8.270 nan 0.000 0.473 111 G N -0.706 108.097 108.800 0.006 0.000 2.494 111 G HA2 -0.034 3.926 3.960 0.000 0.000 0.216 111 G HA3 -0.034 3.926 3.960 0.000 0.000 0.216 111 G C -0.470 174.433 174.900 0.005 0.000 1.140 111 G CA 0.169 45.271 45.100 0.005 0.000 0.801 111 G HN 0.618 nan 8.290 nan 0.000 0.536 112 D N 0.410 120.813 120.400 0.006 0.000 2.474 112 D HA 0.121 4.761 4.640 0.000 0.000 0.232 112 D C 1.372 177.676 176.300 0.006 0.000 1.177 112 D CA 0.388 54.392 54.000 0.006 0.000 0.876 112 D CB 1.071 41.876 40.800 0.008 0.000 1.208 112 D HN 0.119 nan 8.370 nan 0.000 0.464 113 K N 0.652 121.056 120.400 0.007 0.000 1.993 113 K HA 0.017 4.337 4.320 0.000 0.000 0.220 113 K C 0.822 177.426 176.600 0.007 0.000 1.028 113 K CA 0.480 56.771 56.287 0.006 0.000 0.994 113 K CB -0.265 32.239 32.500 0.006 0.000 0.788 113 K HN 0.269 nan 8.250 nan 0.000 0.445 114 S N 0.702 116.407 115.700 0.008 0.000 2.655 114 S HA 0.116 4.586 4.470 0.000 0.000 0.265 114 S C 1.089 175.695 174.600 0.010 0.000 1.240 114 S CA -0.514 57.691 58.200 0.009 0.000 0.986 114 S CB 0.708 63.914 63.200 0.010 0.000 0.985 114 S HN 0.212 nan 8.310 nan 0.000 0.562 115 M N 1.172 120.779 119.600 0.011 0.000 2.630 115 M HA 0.036 4.516 4.480 0.000 0.000 0.254 115 M C 1.567 177.879 176.300 0.020 0.000 1.092 115 M CA 0.442 55.750 55.300 0.013 0.000 1.087 115 M CB -1.468 31.137 32.600 0.009 0.000 1.453 115 M HN 0.748 nan 8.290 nan 0.000 0.509 116 A N -1.118 121.715 122.820 0.021 0.000 2.278 116 A HA 0.200 4.520 4.320 0.000 0.000 0.212 116 A C 1.556 179.153 177.584 0.021 0.000 1.213 116 A CA 0.508 52.561 52.037 0.026 0.000 0.840 116 A CB -0.198 18.818 19.000 0.026 0.000 0.866 116 A HN 0.414 nan 8.150 nan 0.000 0.489 117 L N -2.377 118.856 121.223 0.017 0.000 2.902 117 L HA 0.259 4.599 4.340 0.000 0.000 0.254 117 L C 2.143 179.020 176.870 0.013 0.000 1.115 117 L CA 0.519 55.367 54.840 0.013 0.000 0.947 117 L CB -0.091 41.974 42.059 0.011 0.000 1.369 117 L HN 0.175 nan 8.230 nan 0.000 0.538 118 R N -0.106 120.402 120.500 0.013 0.000 2.055 118 R HA 0.049 4.389 4.340 0.000 0.000 0.226 118 R C 1.968 178.277 176.300 0.014 0.000 1.135 118 R CA 1.663 57.770 56.100 0.012 0.000 0.959 118 R CB -0.100 30.206 30.300 0.010 0.000 0.854 118 R HN 0.242 nan 8.270 nan 0.000 0.431 119 L N -0.969 120.265 121.223 0.018 0.000 2.547 119 L HA 0.344 4.684 4.340 0.000 0.000 0.218 119 L C 2.184 179.071 176.870 0.028 0.000 1.048 119 L CA 0.656 55.510 54.840 0.023 0.000 0.859 119 L CB -0.091 41.983 42.059 0.026 0.000 1.128 119 L HN 0.099 nan 8.230 nan 0.000 0.483 120 A N 0.883 123.722 122.820 0.033 0.000 1.851 120 A HA -0.220 4.100 4.320 0.000 0.000 0.216 120 A C 1.727 179.326 177.584 0.024 0.000 1.195 120 A CA 2.125 54.184 52.037 0.037 0.000 0.622 120 A CB -0.828 18.195 19.000 0.038 0.000 0.831 120 A HN 0.578 nan 8.150 nan 0.000 0.444 121 N N -0.574 118.137 118.700 0.018 0.000 2.461 121 N HA -0.030 4.710 4.740 0.000 0.000 0.188 121 N C 1.339 176.854 175.510 0.008 0.000 1.134 121 N CA 0.554 53.610 53.050 0.011 0.000 0.878 121 N CB 0.132 38.625 38.487 0.010 0.000 0.972 121 N HN 0.611 nan 8.380 nan 0.000 0.456 122 E N 0.203 120.409 120.200 0.009 0.000 2.364 122 E HA 0.037 4.387 4.350 0.000 0.000 0.196 122 E C 1.271 177.871 176.600 -0.001 0.000 0.990 122 E CA -0.060 56.344 56.400 0.006 0.000 0.886 122 E CB 0.229 29.935 29.700 0.010 0.000 0.866 122 E HN 0.132 nan 8.360 nan 0.000 0.493 123 L N 2.145 123.366 121.223 -0.004 0.000 2.633 123 L HA -0.055 4.285 4.340 0.000 0.000 0.235 123 L C 1.933 178.788 176.870 -0.025 0.000 1.163 123 L CA 1.256 56.081 54.840 -0.025 0.000 0.859 123 L CB -1.053 40.989 42.059 -0.028 0.000 0.973 123 L HN 0.124 nan 8.230 nan 0.000 0.451 124 S N -2.372 113.321 115.700 -0.012 0.000 2.461 124 S HA -0.081 4.389 4.470 0.000 0.000 0.228 124 S C 1.163 175.756 174.600 -0.012 0.000 1.005 124 S CA 0.256 58.450 58.200 -0.010 0.000 0.942 124 S CB -0.132 63.065 63.200 -0.004 0.000 0.776 124 S HN 0.287 nan 8.310 nan 0.000 0.514 125 D N 2.085 122.478 120.400 -0.011 0.000 2.371 125 D HA 0.352 4.992 4.640 0.000 0.000 0.234 125 D C 1.645 177.937 176.300 -0.015 0.000 1.049 125 D CA 0.645 54.640 54.000 -0.009 0.000 0.907 125 D CB -0.132 40.667 40.800 -0.002 0.000 0.891 125 D HN 0.548 nan 8.370 nan 0.000 0.531 126 A N 0.647 123.451 122.820 -0.026 0.000 1.835 126 A HA 0.185 4.505 4.320 0.000 0.000 0.213 126 A C 2.198 179.767 177.584 -0.026 0.000 1.210 126 A CA 1.331 53.346 52.037 -0.038 0.000 0.605 126 A CB -0.592 18.367 19.000 -0.068 0.000 0.860 126 A HN 0.233 nan 8.150 nan 0.000 0.447 127 A N 0.374 123.181 122.820 -0.022 0.000 1.930 127 A HA -0.039 4.281 4.320 0.000 0.000 0.215 127 A C 1.962 179.539 177.584 -0.012 0.000 1.176 127 A CA 1.561 53.590 52.037 -0.015 0.000 0.632 127 A CB -0.482 18.511 19.000 -0.012 0.000 0.819 127 A HN 0.749 nan 8.150 nan 0.000 0.445 128 E N -1.753 118.440 120.200 -0.011 0.000 2.190 128 E HA -0.077 4.273 4.350 0.000 0.000 0.191 128 E C 0.340 176.934 176.600 -0.010 0.000 0.978 128 E CA 0.597 56.992 56.400 -0.009 0.000 0.839 128 E CB -0.224 29.471 29.700 -0.007 0.000 0.787 128 E HN 0.385 nan 8.360 nan 0.000 0.473 129 N N 0.644 119.338 118.700 -0.010 0.000 2.936 129 N HA -0.116 4.624 4.740 0.000 0.000 0.236 129 N C -0.882 174.624 175.510 -0.008 0.000 0.930 129 N CA 1.091 54.135 53.050 -0.009 0.000 0.966 129 N CB -0.956 37.523 38.487 -0.013 0.000 1.090 129 N HN 0.247 nan 8.380 nan 0.000 0.592 130 K N 2.061 122.457 120.400 -0.007 0.000 2.166 130 K HA 0.395 4.715 4.320 0.000 0.000 0.273 130 K C 1.256 177.854 176.600 -0.003 0.000 1.095 130 K CA 0.963 57.246 56.287 -0.006 0.000 0.985 130 K CB 0.084 32.581 32.500 -0.005 0.000 1.172 130 K HN 0.523 nan 8.250 nan 0.000 0.401 131 G N 1.055 109.853 108.800 -0.003 0.000 2.315 131 G HA2 -0.162 3.798 3.960 0.000 0.000 0.296 131 G HA3 -0.162 3.798 3.960 0.000 0.000 0.296 131 G C -1.075 173.825 174.900 0.000 0.000 1.289 131 G CA -1.015 44.085 45.100 -0.001 0.000 0.996 131 G HN 0.199 nan 8.290 nan 0.000 0.487 132 T N 1.339 115.896 114.554 0.004 0.000 2.794 132 T HA 0.607 4.957 4.350 0.000 0.000 0.304 132 T C 0.836 175.549 174.700 0.023 0.000 0.973 132 T CA 1.170 63.275 62.100 0.008 0.000 0.972 132 T CB 0.663 69.535 68.868 0.007 0.000 0.952 132 T HN 1.867 nan 8.240 nan 0.000 0.509 133 A N 2.757 125.594 122.820 0.027 0.000 2.709 133 A HA 0.387 4.707 4.320 0.000 0.000 0.212 133 A C 0.781 178.404 177.584 0.064 0.000 1.280 133 A CA -0.177 51.890 52.037 0.050 0.000 1.034 133 A CB 0.432 19.450 19.000 0.029 0.000 1.255 133 A HN 0.865 nan 8.150 nan 0.000 0.547 134 V N -2.698 117.236 119.914 0.034 0.000 3.590 134 V HA 0.371 4.491 4.120 0.000 0.000 0.389 134 V C 0.785 176.865 176.094 -0.024 0.000 1.545 134 V CA 0.719 63.032 62.300 0.022 0.000 1.448 134 V CB -0.384 31.442 31.823 0.004 0.000 1.105 134 V HN 0.273 nan 8.190 nan 0.000 0.537 135 K N 1.393 121.770 120.400 -0.038 0.000 2.128 135 K HA 0.104 4.424 4.320 0.000 0.000 0.202 135 K C 2.033 178.553 176.600 -0.133 0.000 1.050 135 K CA 1.330 57.575 56.287 -0.070 0.000 0.966 135 K CB 0.130 32.598 32.500 -0.054 0.000 0.759 135 K HN 0.284 nan 8.250 nan 0.000 0.454 136 K N 1.197 121.465 120.400 -0.219 0.000 2.155 136 K HA -0.026 4.294 4.320 0.000 0.000 0.203 136 K C 2.138 178.439 176.600 -0.498 0.000 1.052 136 K CA 0.953 56.990 56.287 -0.418 0.000 0.948 136 K CB -0.095 31.990 32.500 -0.691 0.000 0.728 136 K HN 0.014 nan 8.250 nan 0.000 0.448 137 R N 0.784 121.050 120.500 -0.390 0.000 2.073 137 R HA -0.041 4.299 4.340 0.000 0.000 0.229 137 R C 1.192 177.464 176.300 -0.047 0.000 1.120 137 R CA 1.438 57.423 56.100 -0.191 0.000 0.967 137 R CB -0.157 30.204 30.300 0.103 0.000 0.862 137 R HN 0.150 nan 8.270 nan 0.000 0.436 138 E N 0.577 120.733 120.200 -0.073 0.000 2.427 138 E HA -0.078 4.272 4.350 0.000 0.000 0.196 138 E C 0.702 177.286 176.600 -0.028 0.000 1.028 138 E CA 0.385 56.738 56.400 -0.078 0.000 0.864 138 E CB -0.069 29.569 29.700 -0.104 0.000 0.813 138 E HN 0.312 nan 8.360 nan 0.000 0.514 139 D N 0.152 120.516 120.400 -0.060 0.000 2.319 139 D HA -0.008 4.632 4.640 0.000 0.000 0.230 139 D C 1.058 177.341 176.300 -0.028 0.000 1.094 139 D CA 0.120 54.090 54.000 -0.049 0.000 0.856 139 D CB 0.629 41.376 40.800 -0.089 0.000 0.915 139 D HN -0.013 nan 8.370 nan 0.000 0.517 140 V N -0.732 119.192 119.914 0.016 0.000 3.570 140 V HA 0.018 4.138 4.120 0.000 0.000 0.257 140 V C 1.766 177.899 176.094 0.066 0.000 1.272 140 V CA 0.057 62.371 62.300 0.023 0.000 1.079 140 V CB -0.090 31.733 31.823 0.000 0.000 0.829 140 V HN 0.302 nan 8.190 nan 0.000 0.454 141 H N 0.752 119.812 119.070 -0.018 0.000 2.563 141 H HA 0.037 4.593 4.556 0.000 0.000 0.272 141 H C 1.883 177.213 175.328 0.003 0.000 1.005 141 H CA 0.482 56.529 56.048 -0.001 0.000 1.171 141 H CB 0.547 30.310 29.762 0.001 0.000 1.351 141 H HN 0.337 nan 8.280 nan 0.000 0.602 142 R N 0.112 120.672 120.500 0.100 0.000 2.064 142 R HA 0.103 4.443 4.340 0.000 0.000 0.210 142 R C 1.902 178.233 176.300 0.052 0.000 1.221 142 R CA 0.125 56.262 56.100 0.062 0.000 1.055 142 R CB -0.613 29.712 30.300 0.041 0.000 0.946 142 R HN 0.219 nan 8.270 nan 0.000 0.459 143 M N 1.239 120.863 119.600 0.040 0.000 2.776 143 M HA 0.062 4.542 4.480 0.000 0.000 0.233 143 M C 1.181 177.505 176.300 0.040 0.000 1.078 143 M CA 0.451 55.778 55.300 0.046 0.000 1.058 143 M CB -0.055 32.558 32.600 0.021 0.000 1.611 143 M HN 0.230 nan 8.290 nan 0.000 0.541 144 A N -0.124 122.713 122.820 0.028 0.000 2.084 144 A HA 0.088 4.408 4.320 0.000 0.000 0.211 144 A C 1.677 179.280 177.584 0.031 0.000 2.280 144 A CA 0.239 52.279 52.037 0.004 0.000 1.128 144 A CB -0.423 18.540 19.000 -0.061 0.000 1.248 144 A HN 0.263 nan 8.150 nan 0.000 0.624 145 E N 0.872 121.077 120.200 0.009 0.000 2.058 145 E HA -0.100 4.250 4.350 0.000 0.000 0.194 145 E C 1.911 178.540 176.600 0.048 0.000 0.997 145 E CA 2.302 58.717 56.400 0.025 0.000 0.801 145 E CB -0.530 29.183 29.700 0.021 0.000 0.746 145 E HN 0.462 nan 8.360 nan 0.000 0.450 146 A N 0.556 123.408 122.820 0.053 0.000 1.845 146 A HA -0.150 4.170 4.320 0.000 0.000 0.215 146 A C 1.448 179.070 177.584 0.063 0.000 1.195 146 A CA 1.475 53.542 52.037 0.050 0.000 0.616 146 A CB -0.769 18.259 19.000 0.046 0.000 0.832 146 A HN 0.316 nan 8.150 nan 0.000 0.443 147 N N 0.624 119.388 118.700 0.106 0.000 2.508 147 N HA 0.258 4.998 4.740 0.000 0.000 0.253 147 N C -0.670 175.037 175.510 0.328 0.000 1.145 147 N CA 0.078 53.235 53.050 0.179 0.000 0.973 147 N CB 0.123 38.758 38.487 0.247 0.000 1.305 147 N HN 0.444 nan 8.380 nan 0.000 0.506 148 K N 1.094 121.577 120.400 0.138 0.000 3.309 148 K HA 0.465 4.785 4.320 0.000 0.000 0.187 148 K C -0.631 175.871 176.600 -0.163 0.000 1.085 148 K CA -0.684 55.708 56.287 0.174 0.000 0.867 148 K CB 0.269 32.848 32.500 0.132 0.000 0.846 148 K HN 0.106 nan 8.250 nan 0.000 0.522 149 A N 1.074 123.416 122.820 -0.797 0.000 3.293 149 A HA 0.588 4.908 4.320 0.000 0.000 0.282 149 A C -0.518 176.492 177.584 -0.956 0.000 1.394 149 A CA -0.445 51.149 52.037 -0.738 0.000 1.118 149 A CB -0.918 17.734 19.000 -0.579 0.000 1.133 149 A HN 0.511 nan 8.150 nan 0.000 0.627 150 F N -0.937 119.042 119.950 0.050 0.000 1.832 150 F HA 0.576 5.103 4.527 0.000 0.000 0.236 150 F C 1.094 176.866 175.800 -0.046 0.000 1.180 150 F CA 0.288 58.297 58.000 0.016 0.000 1.297 150 F CB -0.111 38.861 39.000 -0.047 0.000 1.748 150 F HN 0.278 nan 8.300 nan 0.000 0.453 151 A N 0.000 122.936 122.820 0.193 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.081 52.037 0.074 0.000 0.836 151 A CB 0.000 19.021 19.000 0.035 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486