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 1oyj_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEKELVLLDF WVSPFGQRCR IAMAEKGLEF EYREEDLGNK SDLLLRSNPV DATA SEQUENCE HRKIPVLLHA GRPVSESLVI LQYLDDAFPG TPHLLPPANS GDADAAYARA DATA SEQUENCE TARFWADYVD RKLYDCGSRL WRLKGEPQAA AGREMAEILR TLEAELGDRE DATA SEQUENCE FFGGGGGGRL GFVDVALVPF TAWFYSYERC GGFSVEEVAP RLAAWARRCG DATA SEQUENCE RIDSVVKHLP SPEKVYDFVG VLKKKYG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.702 176.600 0.170 0.000 1.382 3 E CA 0.000 56.482 56.400 0.136 0.000 0.976 3 E CB 0.000 29.795 29.700 0.159 0.000 0.812 4 E N 2.006 122.378 120.200 0.286 0.000 2.770 4 E HA -0.149 4.201 4.350 -0.000 0.000 0.290 4 E C 0.178 176.960 176.600 0.302 0.000 1.195 4 E CA 1.895 58.504 56.400 0.347 0.000 1.123 4 E CB -0.080 29.903 29.700 0.472 0.000 1.152 4 E HN 0.344 nan 8.360 nan 0.000 0.473 5 K N -0.978 119.613 120.400 0.319 0.000 1.944 5 K HA 0.424 4.744 4.320 -0.000 0.000 0.252 5 K C -0.851 175.933 176.600 0.307 0.000 0.834 5 K CA 0.112 56.539 56.287 0.233 0.000 0.691 5 K CB 1.382 33.973 32.500 0.151 0.000 1.738 5 K HN 0.646 nan 8.250 nan 0.000 0.540 6 E N 1.200 121.533 120.200 0.221 0.000 2.273 6 E HA -0.188 4.162 4.350 -0.000 0.000 0.177 6 E C -1.968 174.813 176.600 0.301 0.000 1.511 6 E CA 0.586 57.121 56.400 0.225 0.000 0.675 6 E CB -1.505 28.318 29.700 0.206 0.000 1.094 6 E HN 0.409 nan 8.360 nan 0.000 0.348 7 L N 1.734 123.103 121.223 0.243 0.000 2.341 7 L HA 0.691 5.031 4.340 -0.000 0.000 0.278 7 L C -0.298 176.710 176.870 0.230 0.000 1.005 7 L CA -1.194 53.791 54.840 0.242 0.000 0.818 7 L CB 1.935 44.114 42.059 0.200 0.000 1.259 7 L HN 0.040 nan 8.230 nan 0.000 0.418 8 V N 4.093 124.123 119.914 0.193 0.000 2.638 8 V HA 0.456 4.575 4.120 -0.000 0.000 0.306 8 V C -0.807 175.362 176.094 0.125 0.000 1.052 8 V CA -0.573 61.830 62.300 0.172 0.000 0.885 8 V CB 2.491 34.383 31.823 0.115 0.000 0.999 8 V HN 0.445 nan 8.190 nan 0.000 0.424 9 L N 5.924 127.232 121.223 0.142 0.000 2.325 9 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 9 L C -0.729 176.100 176.870 -0.068 0.000 1.004 9 L CA -0.033 54.820 54.840 0.021 0.000 0.823 9 L CB 1.368 43.410 42.059 -0.030 0.000 1.236 9 L HN 0.540 nan 8.230 nan 0.000 0.415 10 L N 4.954 126.136 121.223 -0.070 0.000 2.265 10 L HA 0.563 4.903 4.340 -0.000 0.000 0.288 10 L C -0.505 176.310 176.870 -0.092 0.000 1.058 10 L CA -0.271 54.513 54.840 -0.093 0.000 0.809 10 L CB 1.087 43.122 42.059 -0.041 0.000 1.179 10 L HN 0.608 nan 8.230 nan 0.000 0.429 11 D N 2.007 122.325 120.400 -0.138 0.000 2.677 11 D HA 0.482 5.122 4.640 -0.000 0.000 0.298 11 D C -1.839 174.553 176.300 0.154 0.000 1.250 11 D CA -0.309 53.682 54.000 -0.014 0.000 0.888 11 D CB 2.572 43.349 40.800 -0.039 0.000 1.397 11 D HN 0.132 nan 8.370 nan 0.000 0.461 12 F N 2.393 122.381 119.950 0.064 0.000 2.561 12 F HA 0.329 4.855 4.527 -0.000 0.000 0.313 12 F C 1.049 176.893 175.800 0.074 0.000 1.126 12 F CA -1.049 56.998 58.000 0.080 0.000 0.918 12 F CB 0.978 39.973 39.000 -0.008 0.000 1.199 12 F HN 0.526 nan 8.300 nan 0.000 0.444 13 W N 4.656 125.702 121.300 -0.423 0.000 2.321 13 W HA -0.131 4.529 4.660 -0.000 0.000 0.306 13 W C 0.756 177.058 176.519 -0.363 0.000 1.217 13 W CA 1.950 59.118 57.345 -0.293 0.000 1.257 13 W CB -1.333 27.938 29.460 -0.315 0.000 1.145 13 W HN 0.402 nan 8.180 nan 0.000 0.509 14 V N 1.902 120.749 119.914 -1.780 0.000 3.623 14 V HA 0.015 4.135 4.120 -0.000 0.000 0.271 14 V C 1.243 176.991 176.094 -0.577 0.000 1.248 14 V CA 0.865 62.247 62.300 -1.530 0.000 1.156 14 V CB -0.708 29.449 31.823 -2.778 0.000 0.870 14 V HN 0.179 nan 8.190 nan 0.000 0.453 15 S N 1.732 117.229 115.700 -0.339 0.000 2.498 15 S HA 0.157 4.627 4.470 -0.000 0.000 0.281 15 S C -0.787 173.717 174.600 -0.161 0.000 1.265 15 S CA -0.755 57.406 58.200 -0.065 0.000 1.071 15 S CB 1.059 64.329 63.200 0.117 0.000 0.894 15 S HN 0.437 nan 8.310 nan 0.000 0.491 16 P HA -0.041 nan 4.420 nan 0.000 0.221 16 P C 0.948 177.921 177.300 -0.545 0.000 1.150 16 P CA 1.062 63.788 63.100 -0.624 0.000 0.800 16 P CB -0.049 30.830 31.700 -1.369 0.000 0.787 17 F N 0.827 120.673 119.950 -0.174 0.000 2.146 17 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 17 F C 2.811 178.557 175.800 -0.091 0.000 1.096 17 F CA 1.389 59.319 58.000 -0.116 0.000 1.275 17 F CB -1.683 37.251 39.000 -0.111 0.000 1.008 17 F HN -0.053 nan 8.300 nan 0.000 0.480 18 G N -0.509 108.352 108.800 0.101 0.000 2.422 18 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 18 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 18 G C 1.466 176.354 174.900 -0.019 0.000 1.146 18 G CA 0.560 45.687 45.100 0.046 0.000 0.769 18 G HN 0.334 nan 8.290 nan 0.000 0.547 19 Q N -0.013 119.758 119.800 -0.049 0.000 2.135 19 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 19 Q C 2.780 178.721 176.000 -0.098 0.000 0.981 19 Q CA 1.136 56.892 55.803 -0.078 0.000 0.856 19 Q CB -0.162 28.524 28.738 -0.086 0.000 0.902 19 Q HN 0.452 nan 8.270 nan 0.000 0.425 20 R N -0.137 120.311 120.500 -0.086 0.000 2.112 20 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 20 R C 2.452 178.704 176.300 -0.081 0.000 1.137 20 R CA 1.831 57.892 56.100 -0.065 0.000 0.944 20 R CB -0.749 29.531 30.300 -0.034 0.000 0.857 20 R HN 0.345 nan 8.270 nan 0.000 0.435 21 C N -0.002 119.238 119.300 -0.100 0.000 2.440 21 C HA -0.009 4.450 4.460 -0.000 0.000 0.278 21 C C 2.553 177.369 174.990 -0.291 0.000 1.295 21 C CA 0.385 59.310 59.018 -0.154 0.000 1.738 21 C CB -0.876 26.775 27.740 -0.149 0.000 1.987 21 C HN 0.454 nan 8.230 nan 0.000 0.492 22 R N 0.808 121.096 120.500 -0.352 0.000 2.081 22 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 22 R C 2.012 178.075 176.300 -0.394 0.000 1.131 22 R CA 1.404 57.157 56.100 -0.578 0.000 0.960 22 R CB -0.373 29.434 30.300 -0.821 0.000 0.856 22 R HN 0.533 nan 8.270 nan 0.000 0.436 23 I N 0.544 120.995 120.570 -0.198 0.000 2.179 23 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 23 I C 2.637 178.749 176.117 -0.008 0.000 1.088 23 I CA 1.283 62.578 61.300 -0.009 0.000 1.357 23 I CB -0.432 37.577 38.000 0.016 0.000 1.051 23 I HN 0.203 nan 8.210 nan 0.000 0.409 24 A N 0.594 123.387 122.820 -0.044 0.000 1.908 24 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 24 A C 2.371 179.931 177.584 -0.041 0.000 1.181 24 A CA 1.768 53.792 52.037 -0.022 0.000 0.627 24 A CB -0.604 18.392 19.000 -0.006 0.000 0.818 24 A HN 0.347 nan 8.150 nan 0.000 0.445 25 M N -0.745 118.800 119.600 -0.091 0.000 2.117 25 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 25 M C 2.589 178.916 176.300 0.045 0.000 1.065 25 M CA 1.368 56.628 55.300 -0.067 0.000 1.114 25 M CB -0.473 32.045 32.600 -0.137 0.000 1.361 25 M HN 0.496 nan 8.290 nan 0.000 0.408 26 A N 0.263 123.153 122.820 0.117 0.000 1.883 26 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 26 A C 2.006 179.626 177.584 0.061 0.000 1.186 26 A CA 1.636 53.762 52.037 0.149 0.000 0.624 26 A CB -0.666 18.482 19.000 0.246 0.000 0.822 26 A HN 0.405 nan 8.150 nan 0.000 0.444 27 E N 0.062 120.283 120.200 0.035 0.000 2.118 27 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 27 E C 1.674 178.263 176.600 -0.017 0.000 0.992 27 E CA 1.424 57.825 56.400 0.001 0.000 0.804 27 E CB -0.232 29.464 29.700 -0.008 0.000 0.741 27 E HN 0.684 nan 8.360 nan 0.000 0.458 28 K N -0.855 119.529 120.400 -0.027 0.000 2.444 28 K HA 0.113 4.432 4.320 -0.000 0.000 0.193 28 K C 0.919 177.485 176.600 -0.056 0.000 1.024 28 K CA 0.486 56.742 56.287 -0.051 0.000 1.077 28 K CB 0.561 33.006 32.500 -0.091 0.000 0.833 28 K HN 0.185 nan 8.250 nan 0.000 0.517 29 G N 1.844 110.627 108.800 -0.029 0.000 2.147 29 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 29 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 29 G C -0.182 174.697 174.900 -0.035 0.000 1.005 29 G CA -0.162 44.926 45.100 -0.020 0.000 0.713 29 G HN 0.179 nan 8.290 nan 0.000 0.515 30 L N 1.003 122.198 121.223 -0.047 0.000 2.265 30 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 30 L C 0.310 177.229 176.870 0.082 0.000 1.033 30 L CA -0.989 53.804 54.840 -0.078 0.000 0.814 30 L CB 1.001 42.897 42.059 -0.273 0.000 1.203 30 L HN 0.059 nan 8.230 nan 0.000 0.423 31 E N 3.803 124.033 120.200 0.049 0.000 2.349 31 E HA 0.486 4.836 4.350 -0.000 0.000 0.265 31 E C -0.802 175.879 176.600 0.135 0.000 1.064 31 E CA -0.116 56.303 56.400 0.031 0.000 0.886 31 E CB 1.728 31.409 29.700 -0.033 0.000 1.036 31 E HN 0.365 nan 8.360 nan 0.000 0.413 32 F N -2.087 117.881 119.950 0.030 0.000 2.654 32 F HA 0.362 4.889 4.527 -0.000 0.000 0.308 32 F C -0.465 175.386 175.800 0.086 0.000 1.108 32 F CA -1.241 56.790 58.000 0.051 0.000 0.957 32 F CB 1.098 40.124 39.000 0.042 0.000 1.309 32 F HN 0.248 nan 8.300 nan 0.000 0.446 33 E N 2.410 122.722 120.200 0.187 0.000 2.194 33 E HA 0.169 4.519 4.350 -0.000 0.000 0.284 33 E C -1.774 175.001 176.600 0.291 0.000 1.035 33 E CA -0.627 55.850 56.400 0.129 0.000 0.836 33 E CB 0.806 30.571 29.700 0.110 0.000 1.070 33 E HN 0.742 nan 8.360 nan 0.000 0.401 34 Y N 5.062 125.439 120.300 0.127 0.000 2.327 34 Y HA 0.291 4.841 4.550 -0.000 0.000 0.336 34 Y C -0.625 175.364 175.900 0.149 0.000 1.035 34 Y CA -0.484 57.758 58.100 0.236 0.000 1.165 34 Y CB 0.678 39.271 38.460 0.221 0.000 1.181 34 Y HN 0.447 nan 8.280 nan 0.000 0.494 35 R N 4.919 125.193 120.500 -0.378 0.000 2.393 35 R HA 0.179 4.519 4.340 -0.000 0.000 0.315 35 R C -1.165 174.904 176.300 -0.384 0.000 0.952 35 R CA -1.062 54.892 56.100 -0.243 0.000 0.842 35 R CB 1.604 31.852 30.300 -0.086 0.000 1.163 35 R HN 0.632 nan 8.270 nan 0.000 0.450 36 E N 2.827 122.952 120.200 -0.125 0.000 2.180 36 E HA 0.036 4.386 4.350 -0.000 0.000 0.283 36 E C -0.616 176.039 176.600 0.092 0.000 1.061 36 E CA -0.027 56.402 56.400 0.049 0.000 0.861 36 E CB 0.692 30.541 29.700 0.247 0.000 1.056 36 E HN 0.229 nan 8.360 nan 0.000 0.407 37 E N 3.127 123.401 120.200 0.124 0.000 2.266 37 E HA 0.111 4.461 4.350 -0.000 0.000 0.277 37 E C -0.844 175.858 176.600 0.170 0.000 1.018 37 E CA -0.600 55.866 56.400 0.109 0.000 0.840 37 E CB 1.278 31.010 29.700 0.054 0.000 1.082 37 E HN 0.504 nan 8.360 nan 0.000 0.395 38 D N 3.259 123.725 120.400 0.111 0.000 2.380 38 D HA 0.078 4.718 4.640 -0.000 0.000 0.230 38 D C 0.896 177.197 176.300 0.002 0.000 1.154 38 D CA -0.233 53.825 54.000 0.098 0.000 0.859 38 D CB 0.503 41.360 40.800 0.095 0.000 1.045 38 D HN 0.338 nan 8.370 nan 0.000 0.495 39 L N 2.951 124.110 121.223 -0.107 0.000 2.362 39 L HA 0.029 4.369 4.340 -0.000 0.000 0.219 39 L C 2.123 178.953 176.870 -0.067 0.000 1.134 39 L CA 0.963 55.717 54.840 -0.143 0.000 0.807 39 L CB 0.007 41.881 42.059 -0.309 0.000 0.927 39 L HN 0.506 nan 8.230 nan 0.000 0.447 40 G N -1.361 107.422 108.800 -0.029 0.000 2.880 40 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.209 40 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.209 40 G C 0.671 175.575 174.900 0.008 0.000 1.157 40 G CA -0.047 45.052 45.100 -0.002 0.000 0.779 40 G HN 0.239 nan 8.290 nan 0.000 0.539 41 N N 0.505 119.211 118.700 0.010 0.000 2.716 41 N HA 0.140 4.880 4.740 -0.000 0.000 0.245 41 N C -0.779 174.739 175.510 0.013 0.000 1.495 41 N CA -0.167 52.892 53.050 0.015 0.000 0.759 41 N CB 0.708 39.211 38.487 0.027 0.000 1.261 41 N HN 0.136 nan 8.380 nan 0.000 0.515 42 K N 0.701 121.103 120.400 0.003 0.000 2.382 42 K HA 0.087 4.407 4.320 -0.000 0.000 0.275 42 K C 0.908 177.511 176.600 0.006 0.000 1.009 42 K CA -0.040 56.248 56.287 0.001 0.000 0.970 42 K CB 0.695 33.191 32.500 -0.008 0.000 0.934 42 K HN 0.361 nan 8.250 nan 0.000 0.479 43 S N 1.547 117.251 115.700 0.008 0.000 2.579 43 S HA -0.004 4.466 4.470 -0.000 0.000 0.275 43 S C 0.599 175.202 174.600 0.004 0.000 1.345 43 S CA -0.585 57.620 58.200 0.008 0.000 1.031 43 S CB 0.819 64.025 63.200 0.010 0.000 0.892 43 S HN 0.528 nan 8.310 nan 0.000 0.529 44 D N 0.529 120.931 120.400 0.005 0.000 2.123 44 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 44 D C 1.765 178.065 176.300 -0.000 0.000 0.992 44 D CA 1.096 55.097 54.000 0.002 0.000 0.833 44 D CB -0.283 40.519 40.800 0.003 0.000 0.954 44 D HN 0.493 nan 8.370 nan 0.000 0.455 45 L N 0.924 122.148 121.223 0.002 0.000 2.046 45 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 45 L C 2.218 179.086 176.870 -0.003 0.000 1.077 45 L CA 1.221 56.062 54.840 0.001 0.000 0.747 45 L CB -0.759 41.303 42.059 0.005 0.000 0.896 45 L HN 0.008 nan 8.230 nan 0.000 0.432 46 L N -0.897 120.324 121.223 -0.004 0.000 2.017 46 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 46 L C 2.277 179.141 176.870 -0.010 0.000 1.073 46 L CA 1.885 56.720 54.840 -0.007 0.000 0.745 46 L CB -0.632 41.423 42.059 -0.007 0.000 0.894 46 L HN 0.291 nan 8.230 nan 0.000 0.432 47 L N -0.765 120.453 121.223 -0.009 0.000 2.093 47 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 47 L C 2.652 179.512 176.870 -0.018 0.000 1.085 47 L CA 1.213 56.045 54.840 -0.013 0.000 0.755 47 L CB -0.506 41.547 42.059 -0.011 0.000 0.904 47 L HN 0.266 nan 8.230 nan 0.000 0.435 48 R N -1.006 119.485 120.500 -0.015 0.000 2.193 48 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 48 R C 2.211 178.498 176.300 -0.021 0.000 1.055 48 R CA 0.930 57.020 56.100 -0.017 0.000 0.995 48 R CB -0.179 30.113 30.300 -0.012 0.000 0.893 48 R HN 0.205 nan 8.270 nan 0.000 0.459 49 S N 0.752 116.440 115.700 -0.019 0.000 2.456 49 S HA -0.000 4.470 4.470 -0.000 0.000 0.224 49 S C 0.759 175.342 174.600 -0.028 0.000 1.035 49 S CA 0.382 58.569 58.200 -0.022 0.000 0.940 49 S CB 0.132 63.323 63.200 -0.015 0.000 0.799 49 S HN 0.187 nan 8.310 nan 0.000 0.508 50 N N 1.175 119.859 118.700 -0.027 0.000 2.765 50 N HA 0.260 5.000 4.740 -0.000 0.000 0.277 50 N C -2.320 173.162 175.510 -0.046 0.000 1.750 50 N CA -1.990 51.041 53.050 -0.031 0.000 0.827 50 N CB 1.006 39.490 38.487 -0.004 0.000 1.200 50 N HN 0.037 nan 8.380 nan 0.000 0.494 51 P HA -0.081 nan 4.420 nan 0.000 0.221 51 P C 1.201 178.439 177.300 -0.103 0.000 1.150 51 P CA 0.626 63.687 63.100 -0.065 0.000 0.800 51 P CB 0.740 32.404 31.700 -0.060 0.000 0.787 52 V N 0.335 120.143 119.914 -0.176 0.000 2.323 52 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 52 V C 2.504 178.391 176.094 -0.345 0.000 1.041 52 V CA 1.832 63.950 62.300 -0.303 0.000 1.025 52 V CB -1.350 30.202 31.823 -0.451 0.000 0.656 52 V HN 0.193 nan 8.190 nan 0.000 0.451 53 H N -0.346 118.695 119.070 -0.048 0.000 2.604 53 H HA 0.306 4.862 4.556 -0.000 0.000 0.273 53 H C 0.975 176.271 175.328 -0.052 0.000 0.971 53 H CA 0.110 56.124 56.048 -0.056 0.000 1.249 53 H CB 0.181 29.898 29.762 -0.076 0.000 1.449 53 H HN 0.332 nan 8.280 nan 0.000 0.512 54 R N 0.803 121.331 120.500 0.047 0.000 3.525 54 R HA -0.157 4.182 4.340 -0.000 0.000 0.276 54 R C -0.451 175.855 176.300 0.010 0.000 1.116 54 R CA 0.568 56.677 56.100 0.015 0.000 0.745 54 R CB -1.507 28.794 30.300 0.002 0.000 1.185 54 R HN 0.287 nan 8.270 nan 0.000 0.454 55 K N 0.311 120.720 120.400 0.016 0.000 2.281 55 K HA 0.545 4.865 4.320 -0.000 0.000 0.242 55 K C 0.082 176.666 176.600 -0.027 0.000 0.971 55 K CA -1.067 55.204 56.287 -0.026 0.000 0.834 55 K CB 1.265 33.719 32.500 -0.076 0.000 1.181 55 K HN 0.059 nan 8.250 nan 0.000 0.435 56 I N -1.235 119.320 120.570 -0.025 0.000 2.793 56 I HA 0.524 4.694 4.170 -0.000 0.000 0.313 56 I C -2.480 173.632 176.117 -0.008 0.000 0.998 56 I CA -2.494 58.804 61.300 -0.003 0.000 1.140 56 I CB 0.334 38.353 38.000 0.033 0.000 1.327 56 I HN 0.398 nan 8.210 nan 0.000 0.491 57 P HA 0.338 nan 4.420 nan 0.000 0.279 57 P C -1.106 176.183 177.300 -0.018 0.000 1.252 57 P CA -0.310 62.790 63.100 0.001 0.000 0.811 57 P CB 1.611 33.315 31.700 0.006 0.000 1.035 58 V N 2.865 122.766 119.914 -0.021 0.000 2.531 58 V HA 0.241 4.361 4.120 -0.000 0.000 0.301 58 V C -0.044 176.037 176.094 -0.021 0.000 1.034 58 V CA -0.755 61.532 62.300 -0.022 0.000 0.865 58 V CB 1.666 33.479 31.823 -0.018 0.000 0.995 58 V HN 0.422 nan 8.190 nan 0.000 0.424 59 L N 6.362 127.573 121.223 -0.019 0.000 2.264 59 L HA 0.637 4.976 4.340 -0.000 0.000 0.289 59 L C -0.833 176.051 176.870 0.024 0.000 1.044 59 L CA 0.131 54.972 54.840 0.002 0.000 0.807 59 L CB 1.096 43.165 42.059 0.017 0.000 1.192 59 L HN 0.554 nan 8.230 nan 0.000 0.425 60 L N 5.790 127.052 121.223 0.065 0.000 2.280 60 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 60 L C -0.388 176.605 176.870 0.204 0.000 1.023 60 L CA -0.108 54.789 54.840 0.095 0.000 0.819 60 L CB 1.060 43.160 42.059 0.069 0.000 1.212 60 L HN 0.591 nan 8.230 nan 0.000 0.420 61 H N 4.438 123.560 119.070 0.087 0.000 2.551 61 H HA 0.445 5.001 4.556 -0.000 0.000 0.321 61 H C 0.552 175.948 175.328 0.114 0.000 1.028 61 H CA -0.319 55.829 56.048 0.166 0.000 1.215 61 H CB 1.180 31.115 29.762 0.288 0.000 1.414 61 H HN 0.871 nan 8.280 nan 0.000 0.480 62 A N 3.488 126.405 122.820 0.162 0.000 2.640 62 A HA -0.243 4.077 4.320 -0.000 0.000 0.300 62 A C 1.671 179.264 177.584 0.014 0.000 1.499 62 A CA 1.475 53.526 52.037 0.024 0.000 0.759 62 A CB -2.146 16.787 19.000 -0.113 0.000 1.048 62 A HN 1.734 nan 8.150 nan 0.000 0.450 63 G N -1.989 106.841 108.800 0.051 0.000 2.212 63 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.266 63 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.266 63 G C 0.199 175.106 174.900 0.011 0.000 0.978 63 G CA 0.749 45.866 45.100 0.028 0.000 0.632 63 G HN 1.272 nan 8.290 nan 0.000 0.537 64 R N 1.321 121.824 120.500 0.005 0.000 2.265 64 R HA 0.448 4.788 4.340 -0.000 0.000 0.319 64 R C -2.569 173.713 176.300 -0.031 0.000 1.006 64 R CA -1.590 54.497 56.100 -0.022 0.000 0.880 64 R CB 1.851 32.125 30.300 -0.043 0.000 1.077 64 R HN 0.209 nan 8.270 nan 0.000 0.454 65 P HA 0.230 nan 4.420 nan 0.000 0.286 65 P C -0.726 176.504 177.300 -0.117 0.000 1.261 65 P CA -0.486 62.578 63.100 -0.059 0.000 0.821 65 P CB 1.467 33.142 31.700 -0.041 0.000 1.013 66 V N 2.066 121.901 119.914 -0.132 0.000 2.577 66 V HA 0.399 4.519 4.120 -0.000 0.000 0.303 66 V C 0.036 176.083 176.094 -0.078 0.000 1.042 66 V CA -0.247 61.953 62.300 -0.167 0.000 0.872 66 V CB 1.795 33.429 31.823 -0.315 0.000 0.998 66 V HN 0.561 nan 8.190 nan 0.000 0.423 67 S N 2.844 118.515 115.700 -0.047 0.000 2.638 67 S HA 0.800 5.270 4.470 -0.000 0.000 0.302 67 S C -1.129 173.465 174.600 -0.010 0.000 1.096 67 S CA -0.634 57.556 58.200 -0.017 0.000 0.953 67 S CB 1.652 64.860 63.200 0.013 0.000 1.107 67 S HN 0.786 nan 8.310 nan 0.000 0.503 68 E N 0.718 120.898 120.200 -0.033 0.000 7.504 68 E HA -0.117 4.232 4.350 -0.000 0.000 0.337 68 E C 0.714 177.299 176.600 -0.025 0.000 0.701 68 E CA 0.642 57.001 56.400 -0.068 0.000 1.302 68 E CB -1.319 28.347 29.700 -0.058 0.000 0.927 68 E HN 0.769 nan 8.360 nan 0.000 0.263 69 S N 2.436 118.116 115.700 -0.034 0.000 2.370 69 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 69 S C 1.930 176.563 174.600 0.054 0.000 1.033 69 S CA 1.395 59.612 58.200 0.028 0.000 1.011 69 S CB -0.101 63.155 63.200 0.093 0.000 0.852 69 S HN 0.530 nan 8.310 nan 0.000 0.457 70 L N 0.983 122.238 121.223 0.053 0.000 2.141 70 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 70 L C 2.669 179.663 176.870 0.207 0.000 1.094 70 L CA 0.701 55.610 54.840 0.115 0.000 0.763 70 L CB -0.679 41.451 42.059 0.118 0.000 0.908 70 L HN 0.258 nan 8.230 nan 0.000 0.437 71 V N 0.338 120.329 119.914 0.128 0.000 2.358 71 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 71 V C 2.337 178.530 176.094 0.164 0.000 1.047 71 V CA 1.721 64.099 62.300 0.130 0.000 1.035 71 V CB -0.246 31.617 31.823 0.068 0.000 0.658 71 V HN 0.305 nan 8.190 nan 0.000 0.452 72 I N -0.495 120.153 120.570 0.129 0.000 2.226 72 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 72 I C 2.365 178.615 176.117 0.221 0.000 1.100 72 I CA 1.517 62.913 61.300 0.160 0.000 1.374 72 I CB -0.370 37.679 38.000 0.081 0.000 1.057 72 I HN 0.249 nan 8.210 nan 0.000 0.413 73 L N 0.099 121.444 121.223 0.202 0.000 2.012 73 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 73 L C 2.673 179.725 176.870 0.303 0.000 1.073 73 L CA 1.780 56.771 54.840 0.252 0.000 0.748 73 L CB -0.764 41.475 42.059 0.301 0.000 0.891 73 L HN 0.365 nan 8.230 nan 0.000 0.431 74 Q N -1.405 118.588 119.800 0.322 0.000 2.167 74 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 74 Q C 2.063 178.172 176.000 0.182 0.000 0.970 74 Q CA 1.469 57.387 55.803 0.193 0.000 0.855 74 Q CB -0.267 28.538 28.738 0.110 0.000 0.911 74 Q HN 0.436 nan 8.270 nan 0.000 0.438 75 Y N 1.427 121.789 120.300 0.104 0.000 2.165 75 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 75 Y C 1.722 177.702 175.900 0.133 0.000 1.155 75 Y CA 1.291 59.447 58.100 0.092 0.000 1.164 75 Y CB -0.150 38.362 38.460 0.088 0.000 0.978 75 Y HN 0.019 nan 8.280 nan 0.000 0.513 76 L N -0.305 121.017 121.223 0.165 0.000 2.191 76 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 76 L C 1.901 178.856 176.870 0.142 0.000 1.103 76 L CA 1.335 56.275 54.840 0.167 0.000 0.769 76 L CB -0.486 41.655 42.059 0.137 0.000 0.908 76 L HN 0.186 nan 8.230 nan 0.000 0.438 77 D N -0.174 120.282 120.400 0.094 0.000 2.110 77 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 77 D C 1.824 178.124 176.300 0.000 0.000 0.975 77 D CA 1.049 55.094 54.000 0.075 0.000 0.839 77 D CB -0.044 40.797 40.800 0.069 0.000 0.996 77 D HN 0.187 nan 8.370 nan 0.000 0.464 78 D N 0.077 120.436 120.400 -0.068 0.000 2.144 78 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 78 D C 1.728 177.873 176.300 -0.258 0.000 0.978 78 D CA 1.004 54.932 54.000 -0.119 0.000 0.833 78 D CB -0.146 40.608 40.800 -0.076 0.000 0.961 78 D HN 0.137 nan 8.370 nan 0.000 0.470 79 A N -0.712 121.787 122.820 -0.536 0.000 2.169 79 A HA 0.086 4.406 4.320 -0.000 0.000 0.212 79 A C 0.455 177.514 177.584 -0.875 0.000 1.153 79 A CA 0.175 51.730 52.037 -0.804 0.000 0.756 79 A CB -0.126 18.019 19.000 -1.425 0.000 0.813 79 A HN 0.131 nan 8.150 nan 0.000 0.471 80 F N -0.520 119.326 119.950 -0.174 0.000 2.584 80 F HA 0.304 4.830 4.527 -0.000 0.000 0.328 80 F C -1.846 173.928 175.800 -0.044 0.000 1.407 80 F CA -1.676 56.271 58.000 -0.089 0.000 1.145 80 F CB 1.446 40.388 39.000 -0.097 0.000 1.440 80 F HN 0.028 nan 8.300 nan 0.000 0.580 81 P HA -0.085 nan 4.420 nan 0.000 0.222 81 P C 1.689 179.038 177.300 0.081 0.000 1.147 81 P CA 1.094 64.227 63.100 0.056 0.000 0.790 81 P CB 0.259 31.967 31.700 0.013 0.000 0.780 82 G N -0.326 108.530 108.800 0.092 0.000 2.744 82 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.211 82 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.211 82 G C 0.631 175.579 174.900 0.081 0.000 1.143 82 G CA 0.443 45.592 45.100 0.082 0.000 0.788 82 G HN 0.406 nan 8.290 nan 0.000 0.534 83 T N -1.058 113.553 114.554 0.094 0.000 2.902 83 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 83 T C -2.815 171.917 174.700 0.053 0.000 0.992 83 T CA -1.940 60.194 62.100 0.056 0.000 1.015 83 T CB 1.791 70.677 68.868 0.030 0.000 1.044 83 T HN -0.174 nan 8.240 nan 0.000 0.520 84 P HA 0.071 nan 4.420 nan 0.000 0.261 84 P C 0.088 177.351 177.300 -0.061 0.000 1.183 84 P CA 0.070 63.124 63.100 -0.075 0.000 0.761 84 P CB -0.074 31.563 31.700 -0.105 0.000 0.785 85 H N 2.652 121.740 119.070 0.029 0.000 2.582 85 H HA 0.209 4.765 4.556 -0.000 0.000 0.345 85 H C 0.481 175.843 175.328 0.056 0.000 1.104 85 H CA -0.586 55.485 56.048 0.040 0.000 1.390 85 H CB 1.052 30.832 29.762 0.029 0.000 1.461 85 H HN 0.297 nan 8.280 nan 0.000 0.551 86 L N 1.555 122.896 121.223 0.198 0.000 2.209 86 L HA 0.119 4.459 4.340 -0.000 0.000 0.207 86 L C 0.546 177.572 176.870 0.260 0.000 1.094 86 L CA 0.620 55.596 54.840 0.226 0.000 0.790 86 L CB 0.047 42.293 42.059 0.311 0.000 0.932 86 L HN 0.407 nan 8.230 nan 0.000 0.447 87 L N -0.060 121.277 121.223 0.190 0.000 2.346 87 L HA 0.444 4.784 4.340 -0.000 0.000 0.274 87 L C -2.377 174.527 176.870 0.056 0.000 1.007 87 L CA -2.079 52.806 54.840 0.076 0.000 0.818 87 L CB 1.677 43.651 42.059 -0.142 0.000 1.284 87 L HN -0.273 nan 8.230 nan 0.000 0.424 88 P HA 0.185 nan 4.420 nan 0.000 0.271 88 P C -2.648 174.510 177.300 -0.236 0.000 1.216 88 P CA -1.485 61.476 63.100 -0.231 0.000 0.776 88 P CB -0.205 31.459 31.700 -0.061 0.000 0.881 89 P HA 0.173 nan 4.420 nan 0.000 0.280 89 P C 0.132 177.365 177.300 -0.111 0.000 1.244 89 P CA -0.171 62.820 63.100 -0.182 0.000 0.784 89 P CB 0.578 32.168 31.700 -0.184 0.000 0.913 90 A N 3.117 125.895 122.820 -0.070 0.000 2.218 90 A HA -0.033 4.287 4.320 -0.000 0.000 0.209 90 A C 0.874 178.437 177.584 -0.035 0.000 1.168 90 A CA 0.125 52.138 52.037 -0.041 0.000 0.804 90 A CB -0.935 18.049 19.000 -0.025 0.000 0.834 90 A HN 0.572 nan 8.150 nan 0.000 0.482 91 N N 0.695 119.369 118.700 -0.043 0.000 2.581 91 N HA 0.203 4.942 4.740 -0.000 0.000 0.230 91 N C -0.241 175.251 175.510 -0.030 0.000 1.310 91 N CA 0.863 53.894 53.050 -0.032 0.000 0.886 91 N CB -0.479 37.989 38.487 -0.032 0.000 1.205 91 N HN 0.133 nan 8.380 nan 0.000 0.488 92 S N -2.624 113.058 115.700 -0.029 0.000 2.438 92 S HA 0.432 4.902 4.470 -0.000 0.000 0.287 92 S C -0.170 174.416 174.600 -0.023 0.000 0.789 92 S CA -0.182 58.005 58.200 -0.021 0.000 1.342 92 S CB -0.590 62.600 63.200 -0.016 0.000 1.659 92 S HN 1.172 nan 8.310 nan 0.000 0.428 93 G N -0.007 108.786 108.800 -0.012 0.000 2.660 93 G HA2 0.426 4.385 3.960 -0.000 0.000 0.215 93 G HA3 0.426 4.385 3.960 -0.000 0.000 0.215 93 G C -0.581 174.318 174.900 -0.001 0.000 1.345 93 G CA 0.729 45.826 45.100 -0.006 0.000 0.877 93 G HN 1.823 nan 8.290 nan 0.000 0.549 94 D N -2.016 118.387 120.400 0.005 0.000 2.758 94 D HA 1.135 5.775 4.640 -0.000 0.000 0.279 94 D C 1.084 177.392 176.300 0.014 0.000 1.111 94 D CA 1.395 55.400 54.000 0.008 0.000 1.109 94 D CB 0.871 41.676 40.800 0.009 0.000 1.428 94 D HN 2.710 nan 8.370 nan 0.000 0.586 95 A N -0.580 122.249 122.820 0.016 0.000 5.409 95 A HA -0.124 4.196 4.320 -0.000 0.000 0.265 95 A C 1.097 178.703 177.584 0.037 0.000 2.209 95 A CA 1.509 53.560 52.037 0.022 0.000 0.714 95 A CB -1.765 17.250 19.000 0.026 0.000 1.077 95 A HN 1.149 nan 8.150 nan 0.000 0.341 96 D N 0.329 120.760 120.400 0.053 0.000 2.324 96 D HA 0.496 5.136 4.640 -0.000 0.000 0.235 96 D C 1.611 177.978 176.300 0.111 0.000 1.095 96 D CA 1.513 55.568 54.000 0.093 0.000 0.871 96 D CB -0.350 40.511 40.800 0.101 0.000 0.906 96 D HN 0.948 nan 8.370 nan 0.000 0.522 97 A N 0.385 123.245 122.820 0.067 0.000 1.877 97 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 97 A C 2.333 179.946 177.584 0.048 0.000 1.186 97 A CA 1.738 53.801 52.037 0.043 0.000 0.620 97 A CB -0.913 18.091 19.000 0.006 0.000 0.822 97 A HN 0.317 nan 8.150 nan 0.000 0.443 98 A N -1.696 121.159 122.820 0.059 0.000 1.883 98 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 98 A C 2.189 179.823 177.584 0.084 0.000 1.186 98 A CA 1.805 53.876 52.037 0.057 0.000 0.624 98 A CB -0.856 18.181 19.000 0.062 0.000 0.822 98 A HN 0.695 nan 8.150 nan 0.000 0.444 99 Y N 0.380 120.689 120.300 0.016 0.000 2.242 99 Y HA -0.015 4.535 4.550 -0.000 0.000 0.291 99 Y C 2.670 178.598 175.900 0.047 0.000 1.137 99 Y CA 0.942 59.057 58.100 0.026 0.000 1.181 99 Y CB -0.423 38.050 38.460 0.021 0.000 0.989 99 Y HN 0.314 nan 8.280 nan 0.000 0.527 100 A N 0.199 123.075 122.820 0.093 0.000 1.933 100 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 100 A C 2.289 179.877 177.584 0.006 0.000 1.175 100 A CA 1.638 53.710 52.037 0.058 0.000 0.628 100 A CB -0.535 18.525 19.000 0.099 0.000 0.814 100 A HN 0.488 nan 8.150 nan 0.000 0.444 101 R N -0.591 119.900 120.500 -0.015 0.000 2.081 101 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 101 R C 2.481 178.747 176.300 -0.058 0.000 1.131 101 R CA 1.221 57.293 56.100 -0.046 0.000 0.960 101 R CB -0.409 29.855 30.300 -0.060 0.000 0.856 101 R HN 0.515 nan 8.270 nan 0.000 0.436 102 A N 0.213 122.972 122.820 -0.102 0.000 1.898 102 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 102 A C 2.146 179.682 177.584 -0.081 0.000 1.181 102 A CA 1.832 53.802 52.037 -0.112 0.000 0.620 102 A CB -0.796 18.099 19.000 -0.176 0.000 0.819 102 A HN 0.263 nan 8.150 nan 0.000 0.442 103 T N 0.467 114.917 114.554 -0.173 0.000 2.684 103 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 103 T C 2.204 177.086 174.700 0.304 0.000 1.036 103 T CA 1.838 63.956 62.100 0.028 0.000 1.148 103 T CB -0.485 68.372 68.868 -0.017 0.000 0.863 103 T HN 0.609 nan 8.240 nan 0.000 0.436 104 A N 1.556 124.518 122.820 0.237 0.000 1.902 104 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 104 A C 2.380 180.212 177.584 0.413 0.000 1.181 104 A CA 1.420 53.667 52.037 0.351 0.000 0.623 104 A CB -0.473 18.679 19.000 0.253 0.000 0.818 104 A HN 0.421 nan 8.150 nan 0.000 0.443 105 R N -2.026 118.620 120.500 0.244 0.000 2.092 105 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 105 R C 1.983 178.411 176.300 0.213 0.000 1.119 105 R CA 1.400 57.658 56.100 0.263 0.000 0.970 105 R CB -0.489 29.874 30.300 0.105 0.000 0.864 105 R HN 0.601 nan 8.270 nan 0.000 0.440 106 F N 0.124 120.088 119.950 0.023 0.000 2.069 106 F HA -0.263 4.263 4.527 -0.000 0.000 0.298 106 F C 1.653 177.351 175.800 -0.171 0.000 1.113 106 F CA 1.648 59.564 58.000 -0.140 0.000 1.214 106 F CB -0.316 38.508 39.000 -0.293 0.000 0.978 106 F HN -0.003 nan 8.300 nan 0.000 0.474 107 W N 0.057 121.462 121.300 0.175 0.000 2.388 107 W HA -0.016 4.644 4.660 -0.000 0.000 0.294 107 W C 2.580 179.099 176.519 0.001 0.000 1.212 107 W CA 1.325 58.704 57.345 0.057 0.000 1.271 107 W CB -0.825 28.696 29.460 0.102 0.000 1.126 107 W HN 0.117 nan 8.180 nan 0.000 0.535 108 A N 0.240 123.194 122.820 0.223 0.000 1.877 108 A HA -0.292 4.028 4.320 -0.000 0.000 0.216 108 A C 1.574 179.173 177.584 0.024 0.000 1.186 108 A CA 2.237 54.321 52.037 0.078 0.000 0.620 108 A CB -1.220 17.793 19.000 0.022 0.000 0.822 108 A HN 0.355 nan 8.150 nan 0.000 0.443 109 D N -2.062 118.330 120.400 -0.013 0.000 2.123 109 D HA -0.260 4.380 4.640 -0.000 0.000 0.196 109 D C 1.736 177.932 176.300 -0.173 0.000 0.992 109 D CA 1.732 55.668 54.000 -0.107 0.000 0.833 109 D CB -0.280 40.417 40.800 -0.171 0.000 0.954 109 D HN 0.565 nan 8.370 nan 0.000 0.455 110 Y N 0.232 120.303 120.300 -0.382 0.000 2.181 110 Y HA -0.181 4.368 4.550 -0.000 0.000 0.288 110 Y C 2.081 177.881 175.900 -0.166 0.000 1.146 110 Y CA 1.439 59.322 58.100 -0.362 0.000 1.164 110 Y CB -0.342 37.841 38.460 -0.462 0.000 0.982 110 Y HN -0.067 nan 8.280 nan 0.000 0.515 111 V N 0.567 120.506 119.914 0.042 0.000 2.343 111 V HA -0.307 3.812 4.120 -0.000 0.000 0.247 111 V C 1.915 177.918 176.094 -0.151 0.000 1.051 111 V CA 2.283 64.546 62.300 -0.061 0.000 1.036 111 V CB -0.671 31.171 31.823 0.030 0.000 0.654 111 V HN 0.386 nan 8.190 nan 0.000 0.451 112 D N -0.320 120.040 120.400 -0.067 0.000 2.144 112 D HA -0.115 4.524 4.640 -0.000 0.000 0.199 112 D C 2.451 178.702 176.300 -0.082 0.000 0.984 112 D CA 1.066 55.064 54.000 -0.003 0.000 0.834 112 D CB -0.192 40.603 40.800 -0.007 0.000 0.955 112 D HN 0.368 nan 8.370 nan 0.000 0.465 113 R N -0.126 120.256 120.500 -0.197 0.000 2.148 113 R HA 0.031 4.371 4.340 -0.000 0.000 0.223 113 R C 1.710 177.840 176.300 -0.283 0.000 1.088 113 R CA 0.781 56.741 56.100 -0.234 0.000 0.985 113 R CB 0.288 30.408 30.300 -0.300 0.000 0.880 113 R HN 0.046 nan 8.270 nan 0.000 0.451 114 K N -0.260 119.900 120.400 -0.399 0.000 2.286 114 K HA 0.144 4.464 4.320 -0.000 0.000 0.203 114 K C 1.998 178.395 176.600 -0.339 0.000 1.078 114 K CA 0.156 56.192 56.287 -0.418 0.000 0.957 114 K CB -0.086 32.022 32.500 -0.654 0.000 1.018 114 K HN 0.030 nan 8.250 nan 0.000 0.484 115 L N 0.624 121.604 121.223 -0.405 0.000 1.988 115 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 115 L C 2.570 179.230 176.870 -0.351 0.000 1.071 115 L CA 1.863 56.387 54.840 -0.527 0.000 0.744 115 L CB -1.078 40.272 42.059 -1.181 0.000 0.893 115 L HN 0.146 nan 8.230 nan 0.000 0.433 116 Y N 1.306 121.400 120.300 -0.342 0.000 2.089 116 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 116 Y C 2.476 178.337 175.900 -0.064 0.000 1.139 116 Y CA 1.914 59.982 58.100 -0.053 0.000 1.123 116 Y CB -0.347 38.243 38.460 0.217 0.000 0.980 116 Y HN 0.260 nan 8.280 nan 0.000 0.493 117 D N -0.468 119.846 120.400 -0.144 0.000 2.097 117 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 117 D C 2.306 178.403 176.300 -0.338 0.000 0.989 117 D CA 1.862 55.684 54.000 -0.296 0.000 0.827 117 D CB -0.690 40.045 40.800 -0.110 0.000 0.966 117 D HN 0.459 nan 8.370 nan 0.000 0.456 118 C N 0.608 119.727 119.300 -0.301 0.000 2.464 118 C HA 0.101 4.561 4.460 -0.000 0.000 0.278 118 C C 2.702 177.451 174.990 -0.402 0.000 1.375 118 C CA 0.425 59.254 59.018 -0.315 0.000 1.761 118 C CB -1.006 26.564 27.740 -0.283 0.000 1.944 118 C HN 0.408 nan 8.230 nan 0.000 0.509 119 G N 0.053 108.591 108.800 -0.437 0.000 2.408 119 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 119 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 119 G C 1.837 176.216 174.900 -0.869 0.000 1.150 119 G CA 1.162 45.978 45.100 -0.473 0.000 0.776 119 G HN 0.519 nan 8.290 nan 0.000 0.542 120 S N 0.306 115.500 115.700 -0.842 0.000 2.399 120 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 120 S C 2.450 176.411 174.600 -1.065 0.000 1.022 120 S CA 1.218 58.738 58.200 -1.133 0.000 0.983 120 S CB -0.248 62.560 63.200 -0.654 0.000 0.803 120 S HN 0.462 nan 8.310 nan 0.000 0.480 121 R N 0.430 120.543 120.500 -0.645 0.000 2.159 121 R HA 0.010 4.350 4.340 -0.000 0.000 0.237 121 R C 2.151 178.207 176.300 -0.407 0.000 1.131 121 R CA 1.383 57.228 56.100 -0.425 0.000 0.982 121 R CB -0.480 29.651 30.300 -0.282 0.000 0.868 121 R HN 0.445 nan 8.270 nan 0.000 0.453 122 L N -0.579 120.337 121.223 -0.513 0.000 2.201 122 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 122 L C 1.775 178.630 176.870 -0.026 0.000 1.105 122 L CA 1.072 55.792 54.840 -0.200 0.000 0.775 122 L CB -0.283 41.762 42.059 -0.023 0.000 0.913 122 L HN 0.435 nan 8.230 nan 0.000 0.440 123 W N -1.723 119.636 121.300 0.098 0.000 3.103 123 W HA 0.270 4.930 4.660 -0.000 0.000 0.325 123 W C 2.040 178.585 176.519 0.043 0.000 1.170 123 W CA -0.657 56.736 57.345 0.082 0.000 1.712 123 W CB -0.364 29.159 29.460 0.107 0.000 1.068 123 W HN -0.251 nan 8.180 nan 0.000 0.592 124 R N 0.832 121.304 120.500 -0.047 0.000 2.127 124 R HA 0.187 4.527 4.340 -0.000 0.000 0.217 124 R C 0.731 177.034 176.300 0.006 0.000 1.074 124 R CA 0.497 56.606 56.100 0.017 0.000 0.991 124 R CB -0.208 30.053 30.300 -0.066 0.000 0.895 124 R HN 0.180 nan 8.270 nan 0.000 0.450 125 L N 0.954 122.162 121.223 -0.026 0.000 2.431 125 L HA 0.328 4.668 4.340 -0.000 0.000 0.260 125 L C -0.297 176.586 176.870 0.022 0.000 1.098 125 L CA -0.822 54.011 54.840 -0.010 0.000 0.800 125 L CB 0.912 42.950 42.059 -0.036 0.000 1.210 125 L HN -0.065 nan 8.230 nan 0.000 0.465 126 K N -0.670 119.742 120.400 0.020 0.000 2.283 126 K HA 0.849 5.169 4.320 -0.000 0.000 0.257 126 K C 0.086 176.699 176.600 0.020 0.000 1.066 126 K CA -0.201 56.104 56.287 0.030 0.000 0.891 126 K CB 0.007 32.527 32.500 0.033 0.000 1.438 126 K HN 0.657 nan 8.250 nan 0.000 0.464 127 G N 0.579 109.394 108.800 0.024 0.000 2.582 127 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.288 127 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.288 127 G C 0.933 175.843 174.900 0.016 0.000 1.247 127 G CA 1.021 46.132 45.100 0.019 0.000 0.972 127 G HN 0.860 nan 8.290 nan 0.000 0.557 128 E N 1.505 121.712 120.200 0.010 0.000 2.077 128 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 128 E C 0.501 177.101 176.600 0.001 0.000 0.989 128 E CA 2.293 58.697 56.400 0.007 0.000 0.800 128 E CB -1.045 28.657 29.700 0.004 0.000 0.746 128 E HN 0.358 nan 8.360 nan 0.000 0.452 129 P HA -0.170 nan 4.420 nan 0.000 0.216 129 P C 1.143 178.432 177.300 -0.018 0.000 1.150 129 P CA 1.623 64.714 63.100 -0.016 0.000 0.837 129 P CB -0.083 31.606 31.700 -0.018 0.000 0.786 130 Q N -0.411 119.386 119.800 -0.005 0.000 2.050 130 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 130 Q C 2.054 178.065 176.000 0.018 0.000 0.980 130 Q CA 1.845 57.651 55.803 0.004 0.000 0.840 130 Q CB -0.652 28.102 28.738 0.027 0.000 0.898 130 Q HN 0.095 nan 8.270 nan 0.000 0.424 131 A N 0.674 123.509 122.820 0.024 0.000 1.940 131 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 131 A C 2.231 179.825 177.584 0.016 0.000 1.176 131 A CA 1.729 53.787 52.037 0.035 0.000 0.631 131 A CB -0.871 18.147 19.000 0.030 0.000 0.814 131 A HN 0.562 nan 8.150 nan 0.000 0.446 132 A N -0.215 122.602 122.820 -0.005 0.000 1.898 132 A HA 0.218 4.538 4.320 -0.000 0.000 0.216 132 A C 2.501 180.060 177.584 -0.041 0.000 1.181 132 A CA 1.890 53.913 52.037 -0.023 0.000 0.620 132 A CB -0.990 17.993 19.000 -0.027 0.000 0.819 132 A HN 1.045 nan 8.150 nan 0.000 0.442 133 A N -0.367 122.427 122.820 -0.044 0.000 1.933 133 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 133 A C 2.388 179.936 177.584 -0.060 0.000 1.175 133 A CA 1.916 53.909 52.037 -0.073 0.000 0.628 133 A CB -1.373 17.571 19.000 -0.094 0.000 0.814 133 A HN 0.737 nan 8.150 nan 0.000 0.444 134 G N -0.618 108.188 108.800 0.010 0.000 2.422 134 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 134 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 134 G C 1.755 176.623 174.900 -0.054 0.000 1.146 134 G CA 0.878 46.037 45.100 0.099 0.000 0.769 134 G HN 0.574 nan 8.290 nan 0.000 0.547 135 R N 0.199 120.657 120.500 -0.070 0.000 2.115 135 R HA 0.005 4.345 4.340 -0.000 0.000 0.230 135 R C 2.462 178.658 176.300 -0.174 0.000 1.111 135 R CA 1.133 57.154 56.100 -0.133 0.000 0.976 135 R CB -0.174 30.083 30.300 -0.071 0.000 0.870 135 R HN 0.462 nan 8.270 nan 0.000 0.445 136 E N 0.250 120.365 120.200 -0.142 0.000 2.106 136 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 136 E C 1.874 178.357 176.600 -0.195 0.000 0.984 136 E CA 0.990 57.303 56.400 -0.144 0.000 0.806 136 E CB -0.046 29.581 29.700 -0.122 0.000 0.750 136 E HN 0.107 nan 8.360 nan 0.000 0.458 137 M N 1.327 120.784 119.600 -0.238 0.000 2.086 137 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 137 M C 2.144 178.190 176.300 -0.424 0.000 1.067 137 M CA 1.710 56.831 55.300 -0.297 0.000 1.116 137 M CB -0.499 31.958 32.600 -0.237 0.000 1.348 137 M HN 0.040 nan 8.290 nan 0.000 0.407 138 A N -0.758 121.623 122.820 -0.731 0.000 1.908 138 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 138 A C 2.104 179.465 177.584 -0.372 0.000 1.181 138 A CA 2.234 53.774 52.037 -0.829 0.000 0.627 138 A CB -0.959 17.472 19.000 -0.949 0.000 0.818 138 A HN 0.614 nan 8.150 nan 0.000 0.445 139 E N -0.004 120.043 120.200 -0.255 0.000 2.107 139 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 139 E C 1.689 178.255 176.600 -0.057 0.000 0.982 139 E CA 1.021 57.344 56.400 -0.128 0.000 0.809 139 E CB -0.374 29.271 29.700 -0.092 0.000 0.756 139 E HN 0.628 nan 8.360 nan 0.000 0.459 140 I N 0.298 120.833 120.570 -0.058 0.000 2.208 140 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 140 I C 2.130 178.285 176.117 0.063 0.000 1.097 140 I CA 0.953 62.285 61.300 0.055 0.000 1.363 140 I CB -0.216 37.771 38.000 -0.022 0.000 1.051 140 I HN 0.186 nan 8.210 nan 0.000 0.413 141 L N -0.113 121.082 121.223 -0.047 0.000 2.056 141 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 141 L C 2.715 179.579 176.870 -0.010 0.000 1.078 141 L CA 1.326 56.149 54.840 -0.029 0.000 0.749 141 L CB -0.612 41.380 42.059 -0.112 0.000 0.901 141 L HN 0.179 nan 8.230 nan 0.000 0.433 142 R N -0.650 119.826 120.500 -0.041 0.000 2.092 142 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 142 R C 2.295 178.589 176.300 -0.010 0.000 1.119 142 R CA 1.680 57.763 56.100 -0.029 0.000 0.970 142 R CB -0.531 29.743 30.300 -0.042 0.000 0.864 142 R HN 0.333 nan 8.270 nan 0.000 0.440 143 T N 1.757 116.324 114.554 0.022 0.000 2.708 143 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 143 T C 1.903 176.580 174.700 -0.039 0.000 1.037 143 T CA 1.118 63.242 62.100 0.040 0.000 1.146 143 T CB -0.174 68.771 68.868 0.129 0.000 0.865 143 T HN 0.124 nan 8.240 nan 0.000 0.435 144 L N 0.678 121.898 121.223 -0.005 0.000 2.042 144 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 144 L C 2.835 179.673 176.870 -0.053 0.000 1.076 144 L CA 1.392 56.200 54.840 -0.053 0.000 0.749 144 L CB -0.506 41.597 42.059 0.073 0.000 0.893 144 L HN 0.325 nan 8.230 nan 0.000 0.432 145 E N 0.281 120.460 120.200 -0.036 0.000 2.051 145 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 145 E C 2.237 178.758 176.600 -0.132 0.000 0.991 145 E CA 1.291 57.646 56.400 -0.074 0.000 0.799 145 E CB 0.001 29.684 29.700 -0.028 0.000 0.748 145 E HN 0.480 nan 8.360 nan 0.000 0.449 146 A N 1.026 123.780 122.820 -0.109 0.000 1.933 146 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 146 A C 1.969 179.446 177.584 -0.179 0.000 1.175 146 A CA 1.833 53.804 52.037 -0.109 0.000 0.628 146 A CB -0.457 18.510 19.000 -0.056 0.000 0.814 146 A HN 0.256 nan 8.150 nan 0.000 0.444 147 E N -0.235 119.786 120.200 -0.298 0.000 2.107 147 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 147 E C 1.719 178.084 176.600 -0.390 0.000 0.982 147 E CA 1.106 57.236 56.400 -0.450 0.000 0.809 147 E CB -0.408 28.625 29.700 -1.113 0.000 0.756 147 E HN 0.409 nan 8.360 nan 0.000 0.459 148 L N -0.277 120.675 121.223 -0.451 0.000 2.093 148 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 148 L C 1.428 178.057 176.870 -0.402 0.000 1.085 148 L CA 1.763 56.181 54.840 -0.704 0.000 0.755 148 L CB -0.846 40.655 42.059 -0.930 0.000 0.904 148 L HN 0.333 nan 8.230 nan 0.000 0.435 149 G N -0.580 108.057 108.800 -0.270 0.000 2.596 149 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.295 149 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.295 149 G C 0.474 175.280 174.900 -0.157 0.000 1.240 149 G CA 0.437 45.436 45.100 -0.168 0.000 0.985 149 G HN 0.340 nan 8.290 nan 0.000 0.555 150 D N 1.676 122.007 120.400 -0.114 0.000 2.328 150 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 150 D C 1.575 177.818 176.300 -0.095 0.000 1.072 150 D CA 0.154 54.100 54.000 -0.089 0.000 0.850 150 D CB 0.043 40.810 40.800 -0.055 0.000 0.922 150 D HN 0.403 nan 8.370 nan 0.000 0.516 151 R N 0.382 120.803 120.500 -0.131 0.000 2.679 151 R HA 0.186 4.526 4.340 -0.000 0.000 0.269 151 R C 1.156 177.370 176.300 -0.144 0.000 1.076 151 R CA -0.041 55.993 56.100 -0.110 0.000 1.160 151 R CB 0.872 31.103 30.300 -0.115 0.000 1.054 151 R HN 0.058 nan 8.270 nan 0.000 0.507 152 E N 0.287 120.428 120.200 -0.100 0.000 2.112 152 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 152 E C -0.267 176.043 176.600 -0.484 0.000 0.979 152 E CA 0.950 57.193 56.400 -0.262 0.000 0.814 152 E CB 0.207 29.807 29.700 -0.167 0.000 0.762 152 E HN 0.266 nan 8.360 nan 0.000 0.460 153 F N -2.019 117.976 119.950 0.076 0.000 2.620 153 F HA 0.278 4.804 4.527 -0.000 0.000 0.320 153 F C 0.260 176.034 175.800 -0.043 0.000 1.069 153 F CA -1.066 57.025 58.000 0.151 0.000 0.953 153 F CB 0.827 39.971 39.000 0.240 0.000 1.322 153 F HN -0.210 nan 8.300 nan 0.000 0.479 154 F N 0.798 120.887 119.950 0.232 0.000 2.234 154 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 154 F C 1.791 177.665 175.800 0.124 0.000 1.087 154 F CA 0.844 58.871 58.000 0.044 0.000 1.340 154 F CB -0.504 38.473 39.000 -0.039 0.000 1.031 154 F HN 0.463 nan 8.300 nan 0.000 0.500 155 G N -0.362 108.675 108.800 0.395 0.000 2.380 155 G HA2 0.355 4.315 3.960 -0.000 0.000 0.262 155 G HA3 0.355 4.315 3.960 -0.000 0.000 0.262 155 G C 1.054 176.084 174.900 0.215 0.000 1.243 155 G CA -0.019 45.249 45.100 0.279 0.000 0.865 155 G HN 0.352 nan 8.290 nan 0.000 0.513 156 G N 1.249 110.155 108.800 0.176 0.000 2.744 156 G HA2 0.142 4.102 3.960 -0.000 0.000 0.211 156 G HA3 0.142 4.102 3.960 -0.000 0.000 0.211 156 G C 1.692 176.668 174.900 0.127 0.000 1.143 156 G CA 0.978 46.162 45.100 0.140 0.000 0.788 156 G HN 0.923 nan 8.290 nan 0.000 0.534 157 G N 1.141 110.020 108.800 0.133 0.000 2.663 157 G HA2 0.015 3.975 3.960 -0.000 0.000 0.222 157 G HA3 0.015 3.975 3.960 -0.000 0.000 0.222 157 G C 1.558 176.516 174.900 0.097 0.000 1.146 157 G CA 1.308 46.480 45.100 0.120 0.000 0.764 157 G HN 1.584 nan 8.290 nan 0.000 0.608 158 G N -1.451 107.410 108.800 0.101 0.000 2.160 158 G HA2 0.009 3.969 3.960 -0.000 0.000 0.251 158 G HA3 0.009 3.969 3.960 -0.000 0.000 0.251 158 G C 1.059 176.004 174.900 0.074 0.000 1.008 158 G CA 0.978 46.136 45.100 0.096 0.000 0.724 158 G HN 1.441 nan 8.290 nan 0.000 0.514 159 G N -0.526 108.302 108.800 0.048 0.000 2.838 159 G HA2 0.507 4.467 3.960 -0.000 0.000 0.210 159 G HA3 0.507 4.467 3.960 -0.000 0.000 0.210 159 G C 1.603 176.493 174.900 -0.017 0.000 1.153 159 G CA 1.448 46.551 45.100 0.006 0.000 0.778 159 G HN 1.990 nan 8.290 nan 0.000 0.539 160 G N 0.295 109.101 108.800 0.009 0.000 2.176 160 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 160 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 160 G C 0.318 175.053 174.900 -0.276 0.000 1.024 160 G CA 0.624 45.751 45.100 0.045 0.000 0.755 160 G HN 1.009 nan 8.290 nan 0.000 0.507 161 R N -1.278 118.918 120.500 -0.507 0.000 2.855 161 R HA 0.753 5.093 4.340 -0.000 0.000 0.266 161 R C -0.062 175.779 176.300 -0.764 0.000 1.034 161 R CA -1.366 54.355 56.100 -0.632 0.000 0.944 161 R CB 0.954 31.082 30.300 -0.288 0.000 1.219 161 R HN 0.142 nan 8.270 nan 0.000 0.474 162 L N 1.742 122.657 121.223 -0.513 0.000 2.559 162 L HA 0.174 4.514 4.340 -0.000 0.000 0.274 162 L C 0.914 177.754 176.870 -0.049 0.000 1.205 162 L CA 0.495 55.212 54.840 -0.205 0.000 0.907 162 L CB 0.187 42.226 42.059 -0.034 0.000 1.153 162 L HN 0.872 nan 8.230 nan 0.000 0.490 163 G N 1.460 110.317 108.800 0.095 0.000 2.557 163 G HA2 0.227 4.187 3.960 -0.000 0.000 0.302 163 G HA3 0.227 4.187 3.960 -0.000 0.000 0.302 163 G C 0.293 175.358 174.900 0.275 0.000 1.311 163 G CA -0.556 44.655 45.100 0.186 0.000 1.030 163 G HN 0.564 nan 8.290 nan 0.000 0.509 164 F N -0.276 119.757 119.950 0.138 0.000 2.087 164 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 164 F C 2.651 178.536 175.800 0.143 0.000 1.100 164 F CA 2.081 60.160 58.000 0.132 0.000 1.226 164 F CB -0.140 38.937 39.000 0.129 0.000 0.983 164 F HN 0.040 nan 8.300 nan 0.000 0.479 165 V N 0.308 120.382 119.914 0.266 0.000 2.379 165 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 165 V C 2.100 178.220 176.094 0.043 0.000 1.044 165 V CA 2.074 64.417 62.300 0.071 0.000 1.036 165 V CB -0.702 31.175 31.823 0.091 0.000 0.664 165 V HN 0.323 nan 8.190 nan 0.000 0.453 166 D N 0.220 120.791 120.400 0.284 0.000 2.123 166 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 166 D C 2.163 178.693 176.300 0.383 0.000 0.992 166 D CA 1.512 55.844 54.000 0.553 0.000 0.833 166 D CB -0.053 41.164 40.800 0.696 0.000 0.954 166 D HN 0.362 nan 8.370 nan 0.000 0.455 167 V N 1.640 121.676 119.914 0.202 0.000 2.379 167 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 167 V C 2.609 178.730 176.094 0.045 0.000 1.044 167 V CA 1.481 63.845 62.300 0.107 0.000 1.036 167 V CB -0.595 31.261 31.823 0.055 0.000 0.664 167 V HN 0.154 nan 8.190 nan 0.000 0.453 168 A N -0.340 122.451 122.820 -0.048 0.000 1.978 168 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 168 A C 2.119 179.778 177.584 0.125 0.000 1.170 168 A CA 2.216 54.219 52.037 -0.056 0.000 0.636 168 A CB -0.392 18.485 19.000 -0.204 0.000 0.810 168 A HN 0.460 nan 8.150 nan 0.000 0.448 169 L N -1.394 119.938 121.223 0.182 0.000 2.298 169 L HA 0.154 4.494 4.340 -0.000 0.000 0.209 169 L C 2.207 179.366 176.870 0.481 0.000 1.084 169 L CA 1.270 56.321 54.840 0.352 0.000 0.816 169 L CB -0.309 41.847 42.059 0.162 0.000 0.967 169 L HN 0.107 nan 8.230 nan 0.000 0.460 170 V N 1.451 121.623 119.914 0.429 0.000 2.370 170 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 170 V C -0.443 175.673 176.094 0.037 0.000 1.068 170 V CA 2.273 64.705 62.300 0.220 0.000 1.061 170 V CB -0.919 30.945 31.823 0.068 0.000 0.656 170 V HN 0.360 nan 8.190 nan 0.000 0.455 171 P HA -0.105 nan 4.420 nan 0.000 0.218 171 P C 1.378 178.576 177.300 -0.171 0.000 1.149 171 P CA 1.468 64.454 63.100 -0.189 0.000 0.817 171 P CB -0.181 31.305 31.700 -0.357 0.000 0.785 172 F N -0.191 119.801 119.950 0.069 0.000 2.451 172 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 172 F C 2.269 178.034 175.800 -0.057 0.000 1.101 172 F CA 1.507 59.594 58.000 0.145 0.000 1.436 172 F CB -1.631 37.508 39.000 0.232 0.000 1.074 172 F HN 0.001 nan 8.300 nan 0.000 0.553 173 T N -2.079 112.305 114.554 -0.283 0.000 2.897 173 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 173 T C 2.012 176.453 174.700 -0.432 0.000 1.084 173 T CA 0.951 62.473 62.100 -0.964 0.000 1.123 173 T CB -0.545 67.962 68.868 -0.601 0.000 0.865 173 T HN 0.251 nan 8.240 nan 0.000 0.496 174 A N -0.070 122.676 122.820 -0.123 0.000 2.119 174 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 174 A C 1.613 179.133 177.584 -0.107 0.000 1.153 174 A CA 0.380 52.358 52.037 -0.099 0.000 0.692 174 A CB -0.881 18.044 19.000 -0.124 0.000 0.799 174 A HN 0.741 nan 8.150 nan 0.000 0.458 175 W N -2.308 118.920 121.300 -0.120 0.000 3.211 175 W HA 0.299 4.959 4.660 -0.000 0.000 0.292 175 W C 1.236 177.576 176.519 -0.299 0.000 1.268 175 W CA -0.712 56.526 57.345 -0.180 0.000 1.702 175 W CB -0.331 29.020 29.460 -0.182 0.000 1.092 175 W HN 0.235 nan 8.180 nan 0.000 0.643 176 F N -0.288 119.635 119.950 -0.045 0.000 2.126 176 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 176 F C 2.282 178.108 175.800 0.043 0.000 1.096 176 F CA 0.800 58.831 58.000 0.050 0.000 1.255 176 F CB -1.749 37.385 39.000 0.224 0.000 0.997 176 F HN -0.011 nan 8.300 nan 0.000 0.479 177 Y N 0.697 121.070 120.300 0.123 0.000 2.165 177 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 177 Y C 2.601 178.452 175.900 -0.081 0.000 1.155 177 Y CA 1.829 59.912 58.100 -0.028 0.000 1.164 177 Y CB -0.722 37.682 38.460 -0.093 0.000 0.978 177 Y HN -0.059 nan 8.280 nan 0.000 0.513 178 S N -0.424 115.240 115.700 -0.061 0.000 2.382 178 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 178 S C 1.685 176.423 174.600 0.230 0.000 1.027 178 S CA 1.475 59.719 58.200 0.073 0.000 0.991 178 S CB -0.617 62.748 63.200 0.276 0.000 0.823 178 S HN 0.540 nan 8.310 nan 0.000 0.469 179 Y N 1.916 122.363 120.300 0.246 0.000 2.242 179 Y HA -0.008 4.542 4.550 -0.000 0.000 0.291 179 Y C 2.345 178.080 175.900 -0.276 0.000 1.137 179 Y CA 0.090 58.292 58.100 0.169 0.000 1.181 179 Y CB -1.008 37.627 38.460 0.292 0.000 0.989 179 Y HN 0.368 nan 8.280 nan 0.000 0.527 180 E N -0.321 119.678 120.200 -0.335 0.000 2.077 180 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 180 E C 2.356 178.681 176.600 -0.457 0.000 0.989 180 E CA 0.886 56.873 56.400 -0.688 0.000 0.800 180 E CB -0.021 29.409 29.700 -0.449 0.000 0.746 180 E HN 0.276 nan 8.360 nan 0.000 0.452 181 R N 0.153 120.402 120.500 -0.418 0.000 2.062 181 R HA -0.029 4.310 4.340 -0.000 0.000 0.229 181 R C 2.395 178.649 176.300 -0.076 0.000 1.128 181 R CA 0.957 56.859 56.100 -0.330 0.000 0.960 181 R CB -0.852 29.105 30.300 -0.571 0.000 0.855 181 R HN 0.297 nan 8.270 nan 0.000 0.432 182 C N -0.818 118.515 119.300 0.056 0.000 2.467 182 C HA 0.096 4.556 4.460 -0.000 0.000 0.279 182 C C 2.435 177.492 174.990 0.111 0.000 1.347 182 C CA 0.597 59.711 59.018 0.159 0.000 1.748 182 C CB -1.000 26.933 27.740 0.323 0.000 1.977 182 C HN 0.613 nan 8.230 nan 0.000 0.501 183 G N -0.803 108.045 108.800 0.080 0.000 2.939 183 G HA2 0.385 4.345 3.960 -0.000 0.000 0.210 183 G HA3 0.385 4.345 3.960 -0.000 0.000 0.210 183 G C 1.204 176.211 174.900 0.179 0.000 1.160 183 G CA 0.822 46.023 45.100 0.167 0.000 0.770 183 G HN 0.874 nan 8.290 nan 0.000 0.543 184 G N -0.423 108.390 108.800 0.021 0.000 2.198 184 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.257 184 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.257 184 G C 0.074 175.047 174.900 0.123 0.000 1.042 184 G CA 0.567 45.697 45.100 0.049 0.000 0.791 184 G HN 1.281 nan 8.290 nan 0.000 0.502 185 F N -1.805 118.155 119.950 0.016 0.000 2.726 185 F HA 0.898 5.425 4.527 -0.000 0.000 0.324 185 F C -0.256 175.557 175.800 0.022 0.000 1.140 185 F CA -1.389 56.619 58.000 0.014 0.000 0.964 185 F CB 1.327 40.331 39.000 0.006 0.000 1.399 185 F HN 0.513 nan 8.300 nan 0.000 0.491 186 S N 0.395 116.223 115.700 0.212 0.000 2.561 186 S HA 0.501 4.971 4.470 -0.000 0.000 0.303 186 S C 0.154 174.914 174.600 0.266 0.000 1.110 186 S CA -0.518 57.751 58.200 0.114 0.000 1.034 186 S CB 1.489 64.740 63.200 0.085 0.000 1.010 186 S HN 0.696 nan 8.310 nan 0.000 0.482 187 V N 4.277 124.320 119.914 0.216 0.000 2.490 187 V HA -0.076 4.044 4.120 -0.000 0.000 0.250 187 V C 2.598 178.789 176.094 0.162 0.000 1.061 187 V CA 2.292 64.720 62.300 0.215 0.000 1.064 187 V CB -0.862 31.057 31.823 0.159 0.000 0.670 187 V HN 0.931 nan 8.190 nan 0.000 0.461 188 E N 0.681 120.967 120.200 0.144 0.000 2.110 188 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 188 E C 2.089 178.745 176.600 0.093 0.000 0.988 188 E CA 1.654 58.122 56.400 0.113 0.000 0.804 188 E CB -0.158 29.600 29.700 0.097 0.000 0.745 188 E HN 0.733 nan 8.360 nan 0.000 0.458 189 E N -0.479 119.781 120.200 0.100 0.000 2.076 189 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 189 E C 1.986 178.629 176.600 0.071 0.000 0.979 189 E CA 1.580 58.029 56.400 0.080 0.000 0.807 189 E CB -0.216 29.535 29.700 0.084 0.000 0.761 189 E HN 0.204 nan 8.360 nan 0.000 0.454 190 V N -1.979 117.989 119.914 0.090 0.000 3.052 190 V HA 0.471 4.590 4.120 -0.000 0.000 0.254 190 V C 0.976 177.083 176.094 0.021 0.000 1.100 190 V CA 0.770 63.091 62.300 0.035 0.000 1.112 190 V CB 0.144 31.952 31.823 -0.024 0.000 0.738 190 V HN 0.314 nan 8.190 nan 0.000 0.469 191 A N 0.514 123.364 122.820 0.050 0.000 3.474 191 A HA 0.617 4.937 4.320 -0.000 0.000 0.251 191 A C -1.451 176.180 177.584 0.079 0.000 1.062 191 A CA -0.319 51.746 52.037 0.046 0.000 0.945 191 A CB 0.188 19.212 19.000 0.040 0.000 1.296 191 A HN 0.336 nan 8.150 nan 0.000 0.592 192 P HA -0.224 nan 4.420 nan 0.000 0.216 192 P C 1.381 178.731 177.300 0.084 0.000 1.150 192 P CA 1.288 64.434 63.100 0.077 0.000 0.843 192 P CB 0.149 31.879 31.700 0.050 0.000 0.787 193 R N -1.144 119.390 120.500 0.057 0.000 2.115 193 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 193 R C 2.386 178.753 176.300 0.111 0.000 1.100 193 R CA 0.571 56.698 56.100 0.045 0.000 0.980 193 R CB -0.892 29.396 30.300 -0.020 0.000 0.875 193 R HN 0.156 nan 8.270 nan 0.000 0.445 194 L N 0.511 121.824 121.223 0.150 0.000 2.109 194 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 194 L C 2.218 179.373 176.870 0.475 0.000 1.086 194 L CA 1.555 56.581 54.840 0.310 0.000 0.760 194 L CB -0.422 41.800 42.059 0.272 0.000 0.910 194 L HN 0.096 nan 8.230 nan 0.000 0.437 195 A N -0.413 122.610 122.820 0.337 0.000 1.908 195 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 195 A C 2.440 180.164 177.584 0.233 0.000 1.181 195 A CA 1.821 54.050 52.037 0.320 0.000 0.627 195 A CB -1.123 18.016 19.000 0.231 0.000 0.818 195 A HN 0.537 nan 8.150 nan 0.000 0.445 196 A N -1.610 121.316 122.820 0.177 0.000 1.930 196 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 196 A C 1.982 179.629 177.584 0.104 0.000 1.175 196 A CA 1.522 53.621 52.037 0.103 0.000 0.627 196 A CB -0.868 18.168 19.000 0.059 0.000 0.815 196 A HN 0.913 nan 8.150 nan 0.000 0.443 197 W N 0.831 122.123 121.300 -0.014 0.000 2.381 197 W HA -0.074 4.586 4.660 -0.000 0.000 0.301 197 W C 2.269 178.809 176.519 0.034 0.000 1.205 197 W CA 1.921 59.236 57.345 -0.049 0.000 1.285 197 W CB -0.198 29.243 29.460 -0.031 0.000 1.133 197 W HN 0.328 nan 8.180 nan 0.000 0.521 198 A N 0.899 123.741 122.820 0.037 0.000 1.940 198 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 198 A C 2.057 179.500 177.584 -0.235 0.000 1.176 198 A CA 1.880 53.778 52.037 -0.231 0.000 0.631 198 A CB -0.745 18.307 19.000 0.087 0.000 0.814 198 A HN 0.425 nan 8.150 nan 0.000 0.446 199 R N -1.191 119.248 120.500 -0.101 0.000 2.073 199 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 199 R C 2.548 178.772 176.300 -0.128 0.000 1.120 199 R CA 1.280 57.326 56.100 -0.090 0.000 0.967 199 R CB -0.283 29.996 30.300 -0.035 0.000 0.862 199 R HN 0.610 nan 8.270 nan 0.000 0.436 200 R N 0.537 120.941 120.500 -0.161 0.000 2.080 200 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 200 R C 2.117 178.321 176.300 -0.161 0.000 1.137 200 R CA 2.079 58.080 56.100 -0.165 0.000 0.943 200 R CB -0.471 29.685 30.300 -0.240 0.000 0.846 200 R HN 0.257 nan 8.270 nan 0.000 0.431 201 C N 0.086 119.200 119.300 -0.311 0.000 2.413 201 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 201 C C 2.632 177.529 174.990 -0.156 0.000 1.265 201 C CA 0.901 59.784 59.018 -0.225 0.000 1.752 201 C CB -1.466 25.982 27.740 -0.487 0.000 1.998 201 C HN 0.803 nan 8.230 nan 0.000 0.489 202 G N -0.280 108.409 108.800 -0.185 0.000 2.586 202 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 202 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 202 G C 1.740 176.589 174.900 -0.085 0.000 1.128 202 G CA 0.177 45.200 45.100 -0.130 0.000 0.774 202 G HN 0.637 nan 8.290 nan 0.000 0.543 203 R N -0.707 119.754 120.500 -0.066 0.000 2.312 203 R HA 0.280 4.620 4.340 -0.000 0.000 0.205 203 R C 0.247 176.532 176.300 -0.025 0.000 0.904 203 R CA -0.226 55.849 56.100 -0.041 0.000 1.052 203 R CB 0.335 30.617 30.300 -0.030 0.000 1.014 203 R HN 0.322 nan 8.270 nan 0.000 0.503 204 I N 1.424 121.982 120.570 -0.021 0.000 2.428 204 I HA -0.025 4.144 4.170 -0.000 0.000 0.289 204 I C 0.764 176.867 176.117 -0.022 0.000 1.019 204 I CA -0.236 61.060 61.300 -0.006 0.000 1.351 204 I CB 1.247 39.257 38.000 0.016 0.000 1.412 204 I HN -0.092 nan 8.210 nan 0.000 0.513 205 D N 2.414 122.802 120.400 -0.021 0.000 2.123 205 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 205 D C 2.199 178.479 176.300 -0.034 0.000 0.992 205 D CA 1.861 55.840 54.000 -0.035 0.000 0.833 205 D CB -0.038 40.743 40.800 -0.032 0.000 0.954 205 D HN 0.672 nan 8.370 nan 0.000 0.455 206 S N -0.212 115.489 115.700 0.002 0.000 2.399 206 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 206 S C 2.137 176.774 174.600 0.061 0.000 1.022 206 S CA 0.920 59.155 58.200 0.058 0.000 0.983 206 S CB -0.514 62.734 63.200 0.081 0.000 0.803 206 S HN 0.113 nan 8.310 nan 0.000 0.480 207 V N 1.136 121.056 119.914 0.011 0.000 2.446 207 V HA -0.006 4.114 4.120 -0.000 0.000 0.244 207 V C 2.620 178.689 176.094 -0.043 0.000 1.039 207 V CA 1.078 63.373 62.300 -0.008 0.000 1.045 207 V CB -0.540 31.257 31.823 -0.044 0.000 0.681 207 V HN 0.423 nan 8.190 nan 0.000 0.459 208 V N 0.425 120.301 119.914 -0.064 0.000 2.343 208 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 208 V C 2.451 178.473 176.094 -0.120 0.000 1.051 208 V CA 2.497 64.746 62.300 -0.085 0.000 1.036 208 V CB -0.606 31.168 31.823 -0.081 0.000 0.654 208 V HN 0.576 nan 8.190 nan 0.000 0.451 209 K N -1.006 119.293 120.400 -0.168 0.000 2.057 209 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 209 K C 1.968 178.337 176.600 -0.387 0.000 1.049 209 K CA 1.605 57.694 56.287 -0.330 0.000 0.931 209 K CB -0.089 32.113 32.500 -0.496 0.000 0.714 209 K HN 0.555 nan 8.250 nan 0.000 0.440 210 H N -0.683 118.359 119.070 -0.047 0.000 2.705 210 H HA 0.209 4.765 4.556 -0.000 0.000 0.269 210 H C -0.112 175.184 175.328 -0.054 0.000 0.998 210 H CA -0.027 55.994 56.048 -0.045 0.000 1.193 210 H CB 0.506 30.261 29.762 -0.012 0.000 1.485 210 H HN 0.088 nan 8.280 nan 0.000 0.521 211 L N 3.253 124.485 121.223 0.015 0.000 2.307 211 L HA 0.307 4.647 4.340 -0.000 0.000 0.282 211 L C -1.908 174.936 176.870 -0.042 0.000 1.051 211 L CA -1.859 52.967 54.840 -0.023 0.000 0.804 211 L CB 1.379 43.404 42.059 -0.056 0.000 1.197 211 L HN -0.071 nan 8.230 nan 0.000 0.431 212 P HA 0.133 nan 4.420 nan 0.000 0.274 212 P C -0.497 176.756 177.300 -0.078 0.000 1.256 212 P CA -0.540 62.540 63.100 -0.033 0.000 0.795 212 P CB 0.710 32.429 31.700 0.031 0.000 1.038 213 S N 0.206 115.857 115.700 -0.081 0.000 2.600 213 S HA 0.201 4.671 4.470 -0.000 0.000 0.265 213 S C -1.716 172.816 174.600 -0.113 0.000 1.325 213 S CA -0.736 57.404 58.200 -0.099 0.000 1.002 213 S CB -0.138 63.005 63.200 -0.096 0.000 0.921 213 S HN 0.229 nan 8.310 nan 0.000 0.554 214 P HA -0.031 nan 4.420 nan 0.000 0.217 214 P C 0.984 178.254 177.300 -0.050 0.000 1.150 214 P CA 1.145 64.185 63.100 -0.100 0.000 0.832 214 P CB -0.008 31.614 31.700 -0.131 0.000 0.787 215 E N -0.308 119.834 120.200 -0.097 0.000 2.106 215 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 215 E C 1.967 178.597 176.600 0.050 0.000 0.984 215 E CA 1.100 57.491 56.400 -0.015 0.000 0.806 215 E CB -0.551 29.106 29.700 -0.073 0.000 0.750 215 E HN 0.190 nan 8.360 nan 0.000 0.458 216 K N 0.260 120.655 120.400 -0.008 0.000 2.057 216 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 216 K C 1.823 178.442 176.600 0.032 0.000 1.049 216 K CA 0.980 57.276 56.287 0.016 0.000 0.931 216 K CB -0.039 32.461 32.500 -0.000 0.000 0.714 216 K HN -0.027 nan 8.250 nan 0.000 0.440 217 V N 0.462 120.320 119.914 -0.092 0.000 2.427 217 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 217 V C 1.992 177.977 176.094 -0.183 0.000 1.051 217 V CA 1.676 63.779 62.300 -0.328 0.000 1.048 217 V CB -0.640 30.752 31.823 -0.720 0.000 0.666 217 V HN 0.374 nan 8.190 nan 0.000 0.456 218 Y N 1.587 121.803 120.300 -0.140 0.000 2.165 218 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 218 Y C 2.334 178.208 175.900 -0.044 0.000 1.155 218 Y CA 1.821 59.890 58.100 -0.052 0.000 1.164 218 Y CB -0.442 38.100 38.460 0.135 0.000 0.978 218 Y HN 0.344 nan 8.280 nan 0.000 0.513 219 D N -0.725 119.650 120.400 -0.042 0.000 2.144 219 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 219 D C 2.033 178.291 176.300 -0.069 0.000 0.984 219 D CA 1.250 55.191 54.000 -0.099 0.000 0.834 219 D CB -0.714 40.088 40.800 0.003 0.000 0.955 219 D HN 0.404 nan 8.370 nan 0.000 0.465 220 F N 1.197 121.063 119.950 -0.140 0.000 2.186 220 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 220 F C 2.179 177.829 175.800 -0.249 0.000 1.090 220 F CA 0.780 58.709 58.000 -0.119 0.000 1.307 220 F CB -0.223 38.697 39.000 -0.132 0.000 1.019 220 F HN -0.230 nan 8.300 nan 0.000 0.489 221 V N 0.322 120.019 119.914 -0.362 0.000 2.332 221 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 221 V C 2.758 178.539 176.094 -0.521 0.000 1.055 221 V CA 1.996 63.917 62.300 -0.632 0.000 1.038 221 V CB -1.623 29.840 31.823 -0.599 0.000 0.651 221 V HN 0.537 nan 8.190 nan 0.000 0.450 222 G N 0.115 108.643 108.800 -0.453 0.000 2.440 222 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 222 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 222 G C 1.802 176.541 174.900 -0.268 0.000 1.154 222 G CA 1.545 46.434 45.100 -0.352 0.000 0.767 222 G HN 0.592 nan 8.290 nan 0.000 0.552 223 V N -0.147 119.585 119.914 -0.303 0.000 2.453 223 V HA 0.008 4.128 4.120 -0.000 0.000 0.247 223 V C 2.662 178.586 176.094 -0.284 0.000 1.048 223 V CA 1.576 63.723 62.300 -0.254 0.000 1.049 223 V CB -0.438 31.256 31.823 -0.215 0.000 0.672 223 V HN 0.338 nan 8.190 nan 0.000 0.457 224 L N 0.346 121.299 121.223 -0.450 0.000 2.012 224 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 224 L C 2.887 179.686 176.870 -0.117 0.000 1.073 224 L CA 2.651 57.294 54.840 -0.329 0.000 0.748 224 L CB -0.785 40.998 42.059 -0.460 0.000 0.891 224 L HN 0.430 nan 8.230 nan 0.000 0.431 225 K N 0.807 121.136 120.400 -0.118 0.000 2.026 225 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 225 K C 2.113 178.721 176.600 0.013 0.000 1.048 225 K CA 1.547 57.853 56.287 0.030 0.000 0.929 225 K CB 0.012 32.532 32.500 0.034 0.000 0.713 225 K HN 0.197 nan 8.250 nan 0.000 0.439 226 K N 0.609 120.987 120.400 -0.037 0.000 2.209 226 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 226 K C 2.200 178.796 176.600 -0.008 0.000 1.048 226 K CA 1.409 57.683 56.287 -0.021 0.000 0.940 226 K CB 0.005 32.483 32.500 -0.038 0.000 0.729 226 K HN 0.195 nan 8.250 nan 0.000 0.451 227 K N -0.107 120.284 120.400 -0.015 0.000 2.067 227 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 227 K C 2.519 179.137 176.600 0.029 0.000 1.048 227 K CA 1.231 57.520 56.287 0.003 0.000 0.954 227 K CB -0.293 32.202 32.500 -0.008 0.000 0.737 227 K HN 0.208 nan 8.250 nan 0.000 0.444 228 Y N 0.691 121.024 120.300 0.055 0.000 2.274 228 Y HA 0.148 4.697 4.550 -0.000 0.000 0.290 228 Y C 1.200 177.135 175.900 0.058 0.000 1.145 228 Y CA 1.108 59.254 58.100 0.077 0.000 1.203 228 Y CB -0.469 38.073 38.460 0.137 0.000 0.984 228 Y HN 0.494 nan 8.280 nan 0.000 0.533 229 G N 0.000 108.832 108.800 0.053 0.000 5.446 229 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 229 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 229 G CA 0.000 45.124 45.100 0.041 0.000 0.502 229 G HN 0.000 nan 8.290 nan 0.000 0.925