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 2ok0_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLEESGPE LVKPGASVKI ScKASGYTFT DYYMNWLRQK PGQGLEWIGW DATA SEQUENCE VPXXGSIKYN EKFKDKATLT ADTSSSIVYM HLTSDDNAVY FcTRWTYGSF DATA SEQUENCE DYWGEGTLLT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXTW DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.569 176.600 -0.051 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.706 29.700 0.011 0.000 0.812 2 V N 2.452 122.275 119.914 -0.151 0.000 2.572 2 V HA 0.304 4.424 4.120 0.000 0.000 0.291 2 V C 0.224 176.205 176.094 -0.187 0.000 1.039 2 V CA 0.420 62.547 62.300 -0.289 0.000 1.055 2 V CB 1.127 32.414 31.823 -0.894 0.000 0.969 2 V HN 0.683 nan 8.190 nan 0.000 0.482 3 Q N 4.309 124.076 119.800 -0.055 0.000 2.340 3 Q HA 0.570 4.911 4.340 0.000 0.000 0.276 3 Q C -1.940 174.097 176.000 0.062 0.000 1.048 3 Q CA -0.759 55.062 55.803 0.029 0.000 0.832 3 Q CB 2.203 30.961 28.738 0.033 0.000 1.373 3 Q HN 0.687 nan 8.270 nan 0.000 0.409 4 L N 3.029 124.307 121.223 0.090 0.000 2.319 4 L HA 0.524 4.864 4.340 0.000 0.000 0.281 4 L C -0.641 176.272 176.870 0.073 0.000 1.005 4 L CA -0.455 54.429 54.840 0.073 0.000 0.828 4 L CB 1.825 43.919 42.059 0.058 0.000 1.227 4 L HN 0.662 nan 8.230 nan 0.000 0.415 5 E N 3.403 123.632 120.200 0.048 0.000 2.145 5 E HA 0.318 4.668 4.350 0.000 0.000 0.270 5 E C -0.916 175.719 176.600 0.059 0.000 0.906 5 E CA -0.487 55.946 56.400 0.056 0.000 0.761 5 E CB 1.423 31.146 29.700 0.038 0.000 1.116 5 E HN 0.522 nan 8.360 nan 0.000 0.408 6 E N 1.610 121.862 120.200 0.086 0.000 2.250 6 E HA 0.248 4.598 4.350 0.000 0.000 0.269 6 E C -0.188 176.475 176.600 0.106 0.000 1.018 6 E CA -0.738 55.733 56.400 0.118 0.000 0.873 6 E CB 1.369 31.163 29.700 0.157 0.000 1.134 6 E HN 0.589 nan 8.360 nan 0.000 0.403 7 S N 0.166 115.941 115.700 0.124 0.000 2.596 7 S HA 0.296 4.766 4.470 0.000 0.000 0.260 7 S C 0.638 175.287 174.600 0.081 0.000 1.336 7 S CA -0.624 57.635 58.200 0.098 0.000 0.993 7 S CB 0.752 64.016 63.200 0.108 0.000 0.923 7 S HN 0.602 nan 8.310 nan 0.000 0.567 8 G N 0.266 109.103 108.800 0.061 0.000 2.621 8 G HA2 0.520 4.480 3.960 0.000 0.000 0.271 8 G HA3 0.520 4.480 3.960 0.000 0.000 0.271 8 G C -2.634 172.293 174.900 0.045 0.000 1.236 8 G CA -1.668 43.461 45.100 0.048 0.000 0.958 8 G HN 0.638 nan 8.290 nan 0.000 0.512 9 P HA 0.170 nan 4.420 nan 0.000 0.269 9 P C -0.734 176.587 177.300 0.036 0.000 1.209 9 P CA 0.214 63.336 63.100 0.037 0.000 0.776 9 P CB 1.057 32.772 31.700 0.025 0.000 0.876 10 E N 1.332 121.557 120.200 0.042 0.000 2.248 10 E HA 0.424 4.775 4.350 0.000 0.000 0.267 10 E C -0.983 175.652 176.600 0.057 0.000 0.877 10 E CA -0.893 55.529 56.400 0.036 0.000 0.759 10 E CB 2.330 32.038 29.700 0.013 0.000 1.182 10 E HN 0.267 nan 8.360 nan 0.000 0.418 11 L N 3.742 125.005 121.223 0.066 0.000 2.342 11 L HA 0.457 4.797 4.340 0.000 0.000 0.276 11 L C -0.931 175.990 176.870 0.086 0.000 0.997 11 L CA -0.813 54.092 54.840 0.108 0.000 0.838 11 L CB 1.295 43.438 42.059 0.140 0.000 1.224 11 L HN 0.355 nan 8.230 nan 0.000 0.416 12 V N 1.807 121.764 119.914 0.072 0.000 3.102 12 V HA 0.683 4.804 4.120 0.000 0.000 0.312 12 V C -0.402 175.710 176.094 0.030 0.000 1.135 12 V CA -1.045 61.276 62.300 0.035 0.000 1.022 12 V CB 1.922 33.744 31.823 -0.002 0.000 1.056 12 V HN 0.707 nan 8.190 nan 0.000 0.436 13 K N 1.928 122.333 120.400 0.007 0.000 2.144 13 K HA 0.526 4.846 4.320 0.000 0.000 0.270 13 K C -2.629 173.961 176.600 -0.016 0.000 1.005 13 K CA -1.752 54.529 56.287 -0.009 0.000 0.932 13 K CB 1.033 33.523 32.500 -0.016 0.000 1.021 13 K HN 0.544 nan 8.250 nan 0.000 0.462 14 P HA -0.118 nan 4.420 nan 0.000 0.264 14 P C 0.651 177.936 177.300 -0.024 0.000 1.179 14 P CA 0.944 64.030 63.100 -0.023 0.000 0.763 14 P CB 0.419 32.100 31.700 -0.031 0.000 0.806 15 G N 0.772 109.558 108.800 -0.024 0.000 2.253 15 G HA2 -0.203 3.757 3.960 0.000 0.000 0.251 15 G HA3 -0.203 3.757 3.960 0.000 0.000 0.251 15 G C 0.513 175.397 174.900 -0.027 0.000 0.998 15 G CA 0.204 45.289 45.100 -0.024 0.000 0.621 15 G HN 0.870 nan 8.290 nan 0.000 0.524 16 A N -0.038 122.763 122.820 -0.032 0.000 2.280 16 A HA 0.851 5.172 4.320 0.000 0.000 0.268 16 A C 0.847 178.388 177.584 -0.072 0.000 1.111 16 A CA 1.076 53.089 52.037 -0.039 0.000 0.814 16 A CB 0.634 19.613 19.000 -0.034 0.000 1.093 16 A HN 2.031 nan 8.150 nan 0.000 0.498 17 S N -1.629 114.011 115.700 -0.100 0.000 2.638 17 S HA 0.746 5.216 4.470 0.000 0.000 0.302 17 S C -0.877 173.567 174.600 -0.260 0.000 1.096 17 S CA -0.519 57.545 58.200 -0.227 0.000 0.953 17 S CB 1.427 64.495 63.200 -0.219 0.000 1.107 17 S HN 1.682 nan 8.310 nan 0.000 0.503 18 V N 0.657 120.328 119.914 -0.405 0.000 2.971 18 V HA 0.701 4.821 4.120 0.000 0.000 0.309 18 V C -1.489 174.388 176.094 -0.363 0.000 1.130 18 V CA -0.762 61.368 62.300 -0.284 0.000 0.964 18 V CB 2.198 33.896 31.823 -0.209 0.000 1.029 18 V HN 1.073 nan 8.190 nan 0.000 0.427 19 K N 5.681 125.981 120.400 -0.167 0.000 2.450 19 K HA 0.623 4.944 4.320 0.000 0.000 0.257 19 K C -1.440 175.155 176.600 -0.009 0.000 0.953 19 K CA -0.527 55.721 56.287 -0.065 0.000 0.844 19 K CB 1.347 33.878 32.500 0.052 0.000 1.103 19 K HN 0.664 nan 8.250 nan 0.000 0.429 20 I N 3.016 123.547 120.570 -0.065 0.000 2.412 20 I HA 0.217 4.388 4.170 0.000 0.000 0.296 20 I C 0.148 176.366 176.117 0.169 0.000 0.987 20 I CA -0.557 60.742 61.300 -0.001 0.000 1.180 20 I CB 1.997 39.905 38.000 -0.153 0.000 1.340 20 I HN 0.627 nan 8.210 nan 0.000 0.455 21 S N 4.318 120.174 115.700 0.260 0.000 2.621 21 S HA 0.632 5.102 4.470 0.000 0.000 0.302 21 S C -0.794 173.971 174.600 0.276 0.000 1.093 21 S CA -0.756 57.573 58.200 0.215 0.000 1.017 21 S CB 2.016 65.258 63.200 0.070 0.000 1.077 21 S HN 0.756 nan 8.310 nan 0.000 0.517 22 c N 2.563 121.253 118.600 0.149 0.000 2.571 22 c HA 0.614 5.184 4.570 0.000 0.000 0.343 22 c C -0.585 173.489 174.090 -0.028 0.000 1.082 22 c CA -0.541 55.811 56.329 0.039 0.000 1.339 22 c CB -0.309 42.092 42.510 -0.183 0.000 1.893 22 c HN 1.051 nan 8.230 nan 0.000 0.445 23 K N 4.334 124.717 120.400 -0.029 0.000 2.183 23 K HA 0.732 5.052 4.320 0.000 0.000 0.274 23 K C -0.162 176.425 176.600 -0.023 0.000 1.009 23 K CA -0.091 56.160 56.287 -0.060 0.000 0.888 23 K CB 1.363 33.824 32.500 -0.065 0.000 1.078 23 K HN 0.839 nan 8.250 nan 0.000 0.459 24 A N 2.677 125.478 122.820 -0.031 0.000 2.305 24 A HA 0.549 4.869 4.320 0.000 0.000 0.322 24 A C -0.807 176.683 177.584 -0.157 0.000 1.187 24 A CA -0.539 51.491 52.037 -0.012 0.000 0.825 24 A CB 0.825 19.893 19.000 0.112 0.000 1.164 24 A HN 0.786 nan 8.150 nan 0.000 0.498 25 S N 0.449 116.069 115.700 -0.134 0.000 2.588 25 S HA 0.758 5.228 4.470 0.000 0.000 0.275 25 S C 0.467 174.996 174.600 -0.118 0.000 1.130 25 S CA -0.004 58.098 58.200 -0.163 0.000 0.855 25 S CB 1.306 64.452 63.200 -0.090 0.000 1.116 25 S HN 2.563 nan 8.310 nan 0.000 0.472 26 G N 0.062 108.792 108.800 -0.117 0.000 2.176 26 G HA2 -0.160 3.800 3.960 0.000 0.000 0.253 26 G HA3 -0.160 3.800 3.960 0.000 0.000 0.253 26 G C -0.280 174.639 174.900 0.032 0.000 0.979 26 G CA 0.863 45.939 45.100 -0.040 0.000 0.641 26 G HN 1.971 nan 8.290 nan 0.000 0.530 27 Y N -2.274 117.967 120.300 -0.099 0.000 2.689 27 Y HA 0.744 5.294 4.550 0.000 0.000 0.333 27 Y C 0.036 175.948 175.900 0.019 0.000 1.190 27 Y CA -0.872 57.182 58.100 -0.077 0.000 1.063 27 Y CB 0.367 38.699 38.460 -0.213 0.000 1.294 27 Y HN 0.092 nan 8.280 nan 0.000 0.466 28 T N 3.369 118.051 114.554 0.212 0.000 2.743 28 T HA 0.066 4.417 4.350 0.000 0.000 0.290 28 T C 0.461 175.295 174.700 0.222 0.000 0.908 28 T CA -0.062 62.130 62.100 0.153 0.000 1.092 28 T CB -0.249 68.725 68.868 0.177 0.000 0.882 28 T HN 0.642 nan 8.240 nan 0.000 0.531 29 F N 3.965 123.829 119.950 -0.144 0.000 2.126 29 F HA -0.178 4.349 4.527 0.000 0.000 0.299 29 F C 2.464 178.327 175.800 0.106 0.000 1.096 29 F CA 1.859 59.781 58.000 -0.131 0.000 1.255 29 F CB -0.460 38.428 39.000 -0.187 0.000 0.997 29 F HN 0.582 nan 8.300 nan 0.000 0.479 30 T N -3.280 111.318 114.554 0.074 0.000 3.160 30 T HA -0.011 4.340 4.350 0.000 0.000 0.257 30 T C 1.071 175.734 174.700 -0.063 0.000 1.147 30 T CA 0.728 62.795 62.100 -0.054 0.000 1.064 30 T CB -0.451 68.446 68.868 0.049 0.000 0.949 30 T HN 0.167 nan 8.240 nan 0.000 0.526 31 D N 0.084 120.511 120.400 0.046 0.000 2.339 31 D HA 0.188 4.828 4.640 0.000 0.000 0.217 31 D C -0.638 175.457 176.300 -0.342 0.000 1.050 31 D CA 0.342 54.296 54.000 -0.077 0.000 0.856 31 D CB 0.148 40.944 40.800 -0.007 0.000 0.922 31 D HN 0.496 nan 8.370 nan 0.000 0.518 32 Y N -0.959 119.266 120.300 -0.125 0.000 2.524 32 Y HA 0.341 4.891 4.550 0.000 0.000 0.347 32 Y C -0.443 175.330 175.900 -0.211 0.000 1.005 32 Y CA -1.250 56.786 58.100 -0.107 0.000 1.025 32 Y CB 0.991 39.400 38.460 -0.085 0.000 1.275 32 Y HN -0.247 nan 8.280 nan 0.000 0.460 33 Y N 2.178 122.496 120.300 0.029 0.000 2.307 33 Y HA 0.432 4.982 4.550 0.000 0.000 0.324 33 Y C 0.000 175.928 175.900 0.046 0.000 1.238 33 Y CA -0.711 57.383 58.100 -0.010 0.000 1.280 33 Y CB 0.784 39.177 38.460 -0.112 0.000 1.248 33 Y HN 0.280 nan 8.280 nan 0.000 0.508 34 M N 3.127 122.824 119.600 0.162 0.000 2.205 34 M HA 0.288 4.768 4.480 0.000 0.000 0.344 34 M C -0.777 175.573 176.300 0.083 0.000 1.085 34 M CA -0.725 54.590 55.300 0.026 0.000 1.001 34 M CB 0.983 33.554 32.600 -0.048 0.000 1.626 34 M HN 0.640 nan 8.290 nan 0.000 0.442 35 N N 1.738 120.401 118.700 -0.062 0.000 2.417 35 N HA 0.489 5.229 4.740 0.000 0.000 0.300 35 N C -1.519 173.851 175.510 -0.232 0.000 1.102 35 N CA -0.291 52.782 53.050 0.038 0.000 0.886 35 N CB 2.066 40.590 38.487 0.060 0.000 1.203 35 N HN 0.537 nan 8.380 nan 0.000 0.496 36 W N 1.455 122.741 121.300 -0.023 0.000 2.666 36 W HA 0.571 5.231 4.660 0.000 0.000 0.334 36 W C -0.676 175.815 176.519 -0.047 0.000 1.051 36 W CA -0.535 56.789 57.345 -0.035 0.000 1.224 36 W CB 1.164 30.583 29.460 -0.068 0.000 1.405 36 W HN 0.179 nan 8.180 nan 0.000 0.513 37 L N 2.380 123.822 121.223 0.366 0.000 2.409 37 L HA 0.569 4.909 4.340 0.000 0.000 0.262 37 L C -0.336 176.711 176.870 0.295 0.000 0.992 37 L CA -1.024 53.994 54.840 0.297 0.000 0.817 37 L CB 2.136 44.423 42.059 0.380 0.000 1.350 37 L HN 0.348 nan 8.230 nan 0.000 0.411 38 R N 1.400 121.974 120.500 0.123 0.000 2.589 38 R HA 0.636 4.976 4.340 0.000 0.000 0.293 38 R C -1.171 175.161 176.300 0.054 0.000 0.963 38 R CA -0.537 55.510 56.100 -0.088 0.000 0.905 38 R CB 1.558 31.810 30.300 -0.081 0.000 1.144 38 R HN 0.744 nan 8.270 nan 0.000 0.459 39 Q N 3.445 123.228 119.800 -0.029 0.000 2.303 39 Q HA 0.262 4.602 4.340 0.000 0.000 0.267 39 Q C -1.171 174.818 176.000 -0.019 0.000 1.011 39 Q CA -0.725 55.118 55.803 0.067 0.000 0.740 39 Q CB 1.448 30.312 28.738 0.209 0.000 1.250 39 Q HN 0.458 nan 8.270 nan 0.000 0.458 40 K N 3.773 124.182 120.400 0.015 0.000 2.258 40 K HA 0.299 4.619 4.320 0.000 0.000 0.264 40 K C -2.288 174.332 176.600 0.034 0.000 1.007 40 K CA -1.646 54.650 56.287 0.014 0.000 0.941 40 K CB 0.416 32.942 32.500 0.042 0.000 0.966 40 K HN 0.483 nan 8.250 nan 0.000 0.480 41 P HA -0.083 nan 4.420 nan 0.000 0.264 41 P C 0.462 177.792 177.300 0.050 0.000 1.193 41 P CA 0.665 63.793 63.100 0.047 0.000 0.763 41 P CB 0.280 32.014 31.700 0.056 0.000 0.810 42 G N 2.034 110.864 108.800 0.050 0.000 2.143 42 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 42 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 42 G C -0.049 174.878 174.900 0.046 0.000 0.991 42 G CA 0.053 45.181 45.100 0.046 0.000 0.689 42 G HN 0.635 nan 8.290 nan 0.000 0.522 43 Q N -1.271 118.559 119.800 0.051 0.000 2.668 43 Q HA 0.665 5.005 4.340 0.000 0.000 0.298 43 Q C 0.696 176.734 176.000 0.064 0.000 1.071 43 Q CA -0.697 55.140 55.803 0.056 0.000 0.789 43 Q CB 1.230 30.004 28.738 0.061 0.000 1.497 43 Q HN 0.434 nan 8.270 nan 0.000 0.460 44 G N -0.018 108.825 108.800 0.073 0.000 2.543 44 G HA2 0.529 4.489 3.960 0.000 0.000 0.290 44 G HA3 0.529 4.489 3.960 0.000 0.000 0.290 44 G C -0.721 174.248 174.900 0.114 0.000 1.310 44 G CA -0.717 44.431 45.100 0.081 0.000 1.025 44 G HN 0.337 nan 8.290 nan 0.000 0.502 45 L N 0.039 121.340 121.223 0.130 0.000 2.326 45 L HA 0.377 4.717 4.340 0.000 0.000 0.278 45 L C 0.165 177.172 176.870 0.227 0.000 1.092 45 L CA -0.070 54.880 54.840 0.184 0.000 0.810 45 L CB 1.136 43.306 42.059 0.185 0.000 1.153 45 L HN 0.485 nan 8.230 nan 0.000 0.439 46 E N 1.675 122.034 120.200 0.264 0.000 2.210 46 E HA 0.170 4.520 4.350 0.000 0.000 0.266 46 E C -1.578 175.235 176.600 0.356 0.000 0.883 46 E CA -0.759 55.840 56.400 0.331 0.000 0.761 46 E CB 2.111 32.039 29.700 0.380 0.000 1.156 46 E HN 0.404 nan 8.360 nan 0.000 0.412 47 W N 4.937 126.358 121.300 0.201 0.000 2.287 47 W HA 0.275 4.935 4.660 0.000 0.000 0.313 47 W C -0.159 176.419 176.519 0.098 0.000 1.267 47 W CA -0.199 57.234 57.345 0.146 0.000 1.201 47 W CB 0.389 29.949 29.460 0.167 0.000 1.196 47 W HN 0.646 nan 8.180 nan 0.000 0.536 48 I N 4.378 124.571 120.570 -0.629 0.000 2.512 48 I HA 0.342 4.513 4.170 0.000 0.000 0.247 48 I C 1.400 176.880 176.117 -1.062 0.000 1.094 48 I CA 0.954 61.733 61.300 -0.868 0.000 1.427 48 I CB -0.419 37.151 38.000 -0.716 0.000 1.149 48 I HN 0.567 nan 8.210 nan 0.000 0.438 49 G N -0.468 107.559 108.800 -1.288 0.000 2.313 49 G HA2 0.300 4.260 3.960 0.000 0.000 0.296 49 G HA3 0.300 4.260 3.960 0.000 0.000 0.296 49 G C -2.445 172.339 174.900 -0.193 0.000 1.356 49 G CA -0.640 43.801 45.100 -1.098 0.000 0.833 49 G HN 0.185 nan 8.290 nan 0.000 0.552 50 W N -0.416 120.887 121.300 0.005 0.000 2.799 50 W HA 0.878 5.538 4.660 0.000 0.000 0.349 50 W C -1.062 175.516 176.519 0.100 0.000 1.100 50 W CA -1.700 55.746 57.345 0.169 0.000 1.174 50 W CB 1.464 31.085 29.460 0.268 0.000 1.427 50 W HN 0.877 nan 8.180 nan 0.000 0.547 51 V N 2.896 123.143 119.914 0.556 0.000 3.040 51 V HA 0.729 4.849 4.120 0.000 0.000 0.312 51 V C -2.367 173.919 176.094 0.319 0.000 1.115 51 V CA -2.531 60.004 62.300 0.392 0.000 0.998 51 V CB 2.381 34.389 31.823 0.308 0.000 1.042 51 V HN 0.601 nan 8.190 nan 0.000 0.433 56 S N 0.576 116.409 115.700 0.222 0.000 2.721 56 S HA 0.682 5.152 4.470 0.000 0.000 0.264 56 S C -1.027 173.839 174.600 0.444 0.000 1.161 56 S CA -0.449 57.975 58.200 0.374 0.000 1.113 56 S CB 0.182 63.705 63.200 0.538 0.000 1.079 56 S HN 0.238 nan 8.310 nan 0.000 0.479 57 I N 3.824 124.522 120.570 0.213 0.000 2.418 57 I HA 0.514 4.684 4.170 0.000 0.000 0.287 57 I C -0.340 175.559 176.117 -0.362 0.000 1.008 57 I CA -0.654 60.623 61.300 -0.037 0.000 1.104 57 I CB 2.054 40.023 38.000 -0.051 0.000 1.264 57 I HN 0.397 nan 8.210 nan 0.000 0.438 58 K N 5.267 125.135 120.400 -0.887 0.000 2.378 58 K HA 0.585 4.905 4.320 0.000 0.000 0.252 58 K C -1.727 174.295 176.600 -0.963 0.000 0.931 58 K CA -0.482 55.247 56.287 -0.929 0.000 0.794 58 K CB 1.573 33.136 32.500 -1.561 0.000 1.181 58 K HN 0.294 nan 8.250 nan 0.000 0.425 59 Y N 1.264 121.335 120.300 -0.382 0.000 2.446 59 Y HA 0.321 4.871 4.550 0.000 0.000 0.338 59 Y C 0.488 176.178 175.900 -0.351 0.000 1.055 59 Y CA -0.952 56.910 58.100 -0.396 0.000 1.101 59 Y CB 1.278 39.625 38.460 -0.188 0.000 1.221 59 Y HN 0.556 nan 8.280 nan 0.000 0.460 60 N N 1.808 120.314 118.700 -0.323 0.000 2.483 60 N HA -0.071 4.670 4.740 0.000 0.000 0.264 60 N C 0.987 176.580 175.510 0.138 0.000 1.197 60 N CA 0.293 53.365 53.050 0.038 0.000 0.927 60 N CB 1.094 39.672 38.487 0.153 0.000 1.065 60 N HN 0.803 nan 8.380 nan 0.000 0.461 61 E N 3.455 123.726 120.200 0.119 0.000 2.130 61 E HA -0.253 4.097 4.350 0.000 0.000 0.196 61 E C 1.461 178.051 176.600 -0.016 0.000 0.998 61 E CA 1.619 58.049 56.400 0.050 0.000 0.806 61 E CB -0.019 29.706 29.700 0.043 0.000 0.738 61 E HN 0.732 nan 8.360 nan 0.000 0.459 62 K N -1.018 119.351 120.400 -0.052 0.000 2.147 62 K HA -0.141 4.179 4.320 0.000 0.000 0.205 62 K C 0.972 177.295 176.600 -0.461 0.000 1.049 62 K CA 1.344 57.467 56.287 -0.275 0.000 0.936 62 K CB -0.193 32.087 32.500 -0.367 0.000 0.722 62 K HN 0.205 nan 8.250 nan 0.000 0.446 63 F N 1.026 120.957 119.950 -0.032 0.000 2.695 63 F HA 0.186 4.713 4.527 0.000 0.000 0.303 63 F C 1.843 177.556 175.800 -0.146 0.000 1.091 63 F CA -0.187 57.779 58.000 -0.056 0.000 1.300 63 F CB 0.350 39.332 39.000 -0.031 0.000 1.071 63 F HN 0.000 nan 8.300 nan 0.000 0.578 64 K N 0.620 120.985 120.400 -0.058 0.000 2.103 64 K HA -0.192 4.128 4.320 0.000 0.000 0.207 64 K C 0.569 176.986 176.600 -0.305 0.000 1.048 64 K CA 2.123 58.236 56.287 -0.289 0.000 0.930 64 K CB -0.171 32.220 32.500 -0.181 0.000 0.716 64 K HN 0.110 nan 8.250 nan 0.000 0.444 65 D N 0.136 120.438 120.400 -0.165 0.000 2.339 65 D HA -0.020 4.620 4.640 0.000 0.000 0.217 65 D C 1.422 177.667 176.300 -0.091 0.000 1.050 65 D CA 0.630 54.551 54.000 -0.132 0.000 0.856 65 D CB 0.611 41.355 40.800 -0.093 0.000 0.922 65 D HN 0.235 nan 8.370 nan 0.000 0.518 66 K N 0.605 120.969 120.400 -0.060 0.000 2.306 66 K HA 0.283 4.603 4.320 0.000 0.000 0.200 66 K C 0.099 176.695 176.600 -0.007 0.000 1.083 66 K CA 0.300 56.588 56.287 0.002 0.000 0.959 66 K CB 0.520 33.075 32.500 0.093 0.000 0.994 66 K HN -0.082 nan 8.250 nan 0.000 0.492 67 A N 0.361 123.173 122.820 -0.014 0.000 2.324 67 A HA 0.665 4.985 4.320 0.000 0.000 0.330 67 A C -1.022 176.553 177.584 -0.015 0.000 1.165 67 A CA -0.540 51.487 52.037 -0.017 0.000 0.813 67 A CB 1.209 20.218 19.000 0.014 0.000 1.197 67 A HN 0.201 nan 8.150 nan 0.000 0.484 68 T N 2.917 117.517 114.554 0.076 0.000 2.809 68 T HA 0.538 4.889 4.350 0.000 0.000 0.284 68 T C -0.507 174.293 174.700 0.167 0.000 0.992 68 T CA -0.164 62.028 62.100 0.152 0.000 0.957 68 T CB 0.582 69.484 68.868 0.055 0.000 0.942 68 T HN 0.467 nan 8.240 nan 0.000 0.439 69 L N 3.753 125.124 121.223 0.248 0.000 2.309 69 L HA 0.755 5.095 4.340 0.000 0.000 0.282 69 L C 0.637 177.617 176.870 0.184 0.000 1.036 69 L CA -0.795 54.131 54.840 0.144 0.000 0.806 69 L CB 1.498 43.598 42.059 0.069 0.000 1.220 69 L HN 0.740 nan 8.230 nan 0.000 0.429 70 T N -0.400 114.298 114.554 0.240 0.000 2.896 70 T HA 0.862 5.212 4.350 0.000 0.000 0.297 70 T C -0.759 174.142 174.700 0.336 0.000 1.108 70 T CA -0.855 61.398 62.100 0.255 0.000 1.004 70 T CB 2.288 71.284 68.868 0.213 0.000 1.159 70 T HN 0.694 nan 8.240 nan 0.000 0.499 71 A N 1.125 124.121 122.820 0.293 0.000 2.371 71 A HA 0.708 5.028 4.320 0.000 0.000 0.311 71 A C -1.213 176.527 177.584 0.259 0.000 1.068 71 A CA -0.689 51.537 52.037 0.314 0.000 0.744 71 A CB 1.593 20.794 19.000 0.334 0.000 1.239 71 A HN 0.857 nan 8.150 nan 0.000 0.435 72 D N 2.251 122.766 120.400 0.191 0.000 2.464 72 D HA 0.284 4.924 4.640 0.000 0.000 0.243 72 D C 1.372 177.631 176.300 -0.068 0.000 1.104 72 D CA 0.374 54.436 54.000 0.105 0.000 0.883 72 D CB 1.067 41.968 40.800 0.167 0.000 1.050 72 D HN 0.501 nan 8.370 nan 0.000 0.524 73 T N -0.071 114.495 114.554 0.020 0.000 2.867 73 T HA -0.121 4.229 4.350 0.000 0.000 0.268 73 T C 1.708 176.309 174.700 -0.165 0.000 1.057 73 T CA 1.083 63.163 62.100 -0.034 0.000 1.136 73 T CB -0.110 68.860 68.868 0.170 0.000 0.874 73 T HN 0.149 nan 8.240 nan 0.000 0.466 74 S N 2.109 117.756 115.700 -0.089 0.000 2.383 74 S HA -0.072 4.398 4.470 0.000 0.000 0.229 74 S C 2.220 176.734 174.600 -0.144 0.000 1.030 74 S CA 1.451 59.601 58.200 -0.083 0.000 1.002 74 S CB -0.388 62.789 63.200 -0.038 0.000 0.829 74 S HN 0.880 nan 8.310 nan 0.000 0.467 75 S N 0.036 115.619 115.700 -0.195 0.000 2.559 75 S HA 0.333 4.803 4.470 0.000 0.000 0.226 75 S C 0.639 175.014 174.600 -0.375 0.000 1.000 75 S CA 0.504 58.580 58.200 -0.206 0.000 0.948 75 S CB 0.229 63.364 63.200 -0.108 0.000 0.870 75 S HN 0.535 nan 8.310 nan 0.000 0.497 76 S N 0.172 115.457 115.700 -0.691 0.000 3.749 76 S HA -0.204 4.266 4.470 0.000 0.000 0.348 76 S C -0.192 173.871 174.600 -0.896 0.000 1.045 76 S CA 0.655 58.050 58.200 -1.341 0.000 1.051 76 S CB -2.337 60.397 63.200 -0.777 0.000 0.898 76 S HN 0.951 nan 8.310 nan 0.000 0.472 77 I N 1.552 121.747 120.570 -0.625 0.000 2.647 77 I HA 0.804 4.974 4.170 0.000 0.000 0.295 77 I C -0.226 175.754 176.117 -0.230 0.000 1.078 77 I CA -0.570 60.525 61.300 -0.343 0.000 1.048 77 I CB 2.061 39.846 38.000 -0.359 0.000 1.239 77 I HN 0.406 nan 8.210 nan 0.000 0.421 78 V N 3.860 123.697 119.914 -0.129 0.000 2.960 78 V HA 0.668 4.788 4.120 0.000 0.000 0.315 78 V C -1.753 174.294 176.094 -0.078 0.000 1.087 78 V CA -0.469 61.858 62.300 0.044 0.000 0.982 78 V CB 1.876 33.907 31.823 0.347 0.000 1.039 78 V HN 0.686 nan 8.190 nan 0.000 0.437 79 Y N 2.329 122.836 120.300 0.344 0.000 2.477 79 Y HA 0.734 5.285 4.550 0.000 0.000 0.347 79 Y C -0.092 175.795 175.900 -0.021 0.000 0.981 79 Y CA -0.777 57.433 58.100 0.184 0.000 1.033 79 Y CB 2.399 40.917 38.460 0.096 0.000 1.245 79 Y HN 0.857 nan 8.280 nan 0.000 0.455 80 M N 4.156 123.606 119.600 -0.250 0.000 2.190 80 M HA 0.364 4.845 4.480 0.000 0.000 0.312 80 M C -1.603 174.522 176.300 -0.292 0.000 0.990 80 M CA -0.349 54.615 55.300 -0.559 0.000 0.927 80 M CB 1.017 32.719 32.600 -1.497 0.000 1.571 80 M HN 0.846 nan 8.290 nan 0.000 0.427 81 H N 5.613 124.548 119.070 -0.225 0.000 2.496 81 H HA 0.797 5.353 4.556 0.000 0.000 0.342 81 H C -1.777 173.434 175.328 -0.196 0.000 1.170 81 H CA -0.255 55.689 56.048 -0.174 0.000 1.274 81 H CB 1.380 31.078 29.762 -0.107 0.000 1.538 81 H HN 0.800 nan 8.280 nan 0.000 0.542 82 L N 1.724 122.925 121.223 -0.038 0.000 2.731 82 L HA 0.176 4.516 4.340 0.000 0.000 0.256 82 L C -0.664 176.201 176.870 -0.009 0.000 0.947 82 L CA -0.596 54.230 54.840 -0.024 0.000 0.914 82 L CB 2.345 44.383 42.059 -0.036 0.000 1.470 82 L HN 0.809 nan 8.230 nan 0.000 0.421 83 T N -3.468 111.091 114.554 0.008 0.000 2.838 83 T HA 0.333 4.683 4.350 0.000 0.000 0.292 83 T C 0.775 175.491 174.700 0.027 0.000 1.113 83 T CA 0.045 62.149 62.100 0.008 0.000 1.008 83 T CB 1.644 70.514 68.868 0.003 0.000 1.259 83 T HN 0.623 nan 8.240 nan 0.000 0.520 84 S N -0.410 115.301 115.700 0.019 0.000 2.474 84 S HA -0.067 4.403 4.470 0.000 0.000 0.235 84 S C 1.050 175.678 174.600 0.048 0.000 0.997 84 S CA 0.856 59.077 58.200 0.034 0.000 0.949 84 S CB -0.727 62.481 63.200 0.013 0.000 0.766 84 S HN 0.698 nan 8.310 nan 0.000 0.517 85 D N 2.220 122.645 120.400 0.041 0.000 2.309 85 D HA -0.038 4.602 4.640 0.000 0.000 0.212 85 D C 1.002 177.355 176.300 0.088 0.000 0.968 85 D CA 0.849 54.880 54.000 0.051 0.000 0.882 85 D CB -0.291 40.529 40.800 0.033 0.000 0.918 85 D HN 0.488 nan 8.370 nan 0.000 0.503 86 D N 0.225 120.690 120.400 0.107 0.000 2.340 86 D HA -0.018 4.623 4.640 0.000 0.000 0.220 86 D C -0.022 176.404 176.300 0.211 0.000 1.039 86 D CA -0.034 54.075 54.000 0.183 0.000 0.866 86 D CB -0.085 40.810 40.800 0.158 0.000 0.913 86 D HN 0.071 nan 8.370 nan 0.000 0.523 87 N N 1.571 120.354 118.700 0.139 0.000 2.414 87 N HA 0.232 4.972 4.740 0.000 0.000 0.268 87 N C -0.145 175.411 175.510 0.076 0.000 1.286 87 N CA 0.388 53.513 53.050 0.126 0.000 0.896 87 N CB 0.756 39.307 38.487 0.106 0.000 1.093 87 N HN 0.083 nan 8.380 nan 0.000 0.480 88 A N 1.196 124.039 122.820 0.038 0.000 2.544 88 A HA 0.503 4.823 4.320 0.000 0.000 0.291 88 A C -1.299 176.151 177.584 -0.223 0.000 1.055 88 A CA -0.712 51.224 52.037 -0.169 0.000 0.651 88 A CB 0.733 19.449 19.000 -0.474 0.000 1.296 88 A HN 0.222 nan 8.150 nan 0.000 0.431 89 V N 0.930 120.658 119.914 -0.311 0.000 2.439 89 V HA 0.503 4.623 4.120 0.000 0.000 0.282 89 V C -1.135 174.608 176.094 -0.586 0.000 1.039 89 V CA -0.124 61.966 62.300 -0.349 0.000 0.913 89 V CB 0.861 32.480 31.823 -0.339 0.000 0.983 89 V HN 0.680 nan 8.190 nan 0.000 0.460 90 Y N 4.032 124.200 120.300 -0.221 0.000 2.352 90 Y HA 0.669 5.219 4.550 0.000 0.000 0.339 90 Y C -0.361 175.481 175.900 -0.097 0.000 0.992 90 Y CA -0.572 57.509 58.100 -0.032 0.000 1.100 90 Y CB 1.590 40.093 38.460 0.071 0.000 1.192 90 Y HN 0.487 nan 8.280 nan 0.000 0.458 91 F N 2.169 122.369 119.950 0.417 0.000 2.508 91 F HA 0.608 5.136 4.527 0.000 0.000 0.325 91 F C 0.028 175.889 175.800 0.102 0.000 1.090 91 F CA -1.213 56.970 58.000 0.305 0.000 0.945 91 F CB 1.249 40.495 39.000 0.410 0.000 1.156 91 F HN 0.556 nan 8.300 nan 0.000 0.463 92 c N 0.395 118.947 118.600 -0.080 0.000 2.399 92 c HA 0.958 5.529 4.570 0.000 0.000 0.348 92 c C -0.103 173.726 174.090 -0.435 0.000 1.183 92 c CA -0.525 55.414 56.329 -0.650 0.000 2.023 92 c CB 1.177 42.913 42.510 -1.290 0.000 2.361 92 c HN 0.953 nan 8.230 nan 0.000 0.521 93 T N 0.133 114.293 114.554 -0.658 0.000 2.821 93 T HA 0.672 5.022 4.350 0.000 0.000 0.306 93 T C -1.008 173.413 174.700 -0.464 0.000 1.313 93 T CA -0.640 60.989 62.100 -0.785 0.000 1.012 93 T CB 1.453 69.216 68.868 -1.843 0.000 1.298 93 T HN 1.120 nan 8.240 nan 0.000 0.502 94 R N 0.887 121.224 120.500 -0.270 0.000 2.758 94 R HA 0.824 5.164 4.340 0.000 0.000 0.265 94 R C -1.552 174.915 176.300 0.278 0.000 1.016 94 R CA -0.915 55.169 56.100 -0.027 0.000 1.040 94 R CB 1.536 31.703 30.300 -0.222 0.000 1.152 94 R HN 0.639 nan 8.270 nan 0.000 0.503 95 W N 0.764 122.169 121.300 0.174 0.000 3.296 95 W HA 0.452 5.112 4.660 0.000 0.000 0.314 95 W C -1.686 174.848 176.519 0.024 0.000 1.238 95 W CA -0.377 57.040 57.345 0.120 0.000 1.193 95 W CB 2.533 32.030 29.460 0.061 0.000 1.383 95 W HN 0.822 nan 8.180 nan 0.000 0.545 96 T N 2.739 116.682 114.554 -1.018 0.000 2.843 96 T HA 0.394 4.744 4.350 0.000 0.000 0.302 96 T C -1.367 172.123 174.700 -2.016 0.000 1.232 96 T CA -0.533 60.795 62.100 -1.286 0.000 1.009 96 T CB 0.412 68.619 68.868 -1.102 0.000 1.254 96 T HN 0.203 nan 8.240 nan 0.000 0.504 97 Y N 1.558 121.156 120.300 -1.170 0.000 2.805 97 Y HA 0.274 4.824 4.550 0.000 0.000 0.331 97 Y C 1.840 177.380 175.900 -0.601 0.000 1.241 97 Y CA 1.436 59.075 58.100 -0.769 0.000 1.546 97 Y CB 0.012 38.279 38.460 -0.323 0.000 1.248 97 Y HN 1.028 nan 8.280 nan 0.000 0.559 98 G N 1.320 109.917 108.800 -0.338 0.000 2.179 98 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 98 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 98 G C 0.295 175.020 174.900 -0.292 0.000 0.977 98 G CA 0.412 45.379 45.100 -0.222 0.000 0.641 98 G HN 0.795 nan 8.290 nan 0.000 0.533 99 S N -1.651 113.735 115.700 -0.523 0.000 3.137 99 S HA 0.800 5.270 4.470 0.000 0.000 0.292 99 S C -0.797 173.520 174.600 -0.473 0.000 1.041 99 S CA -0.601 57.344 58.200 -0.425 0.000 0.956 99 S CB 0.472 63.446 63.200 -0.376 0.000 1.360 99 S HN 0.403 nan 8.310 nan 0.000 0.690 100 F N 3.043 123.077 119.950 0.140 0.000 2.567 100 F HA 0.279 4.806 4.527 0.000 0.000 0.352 100 F C 1.090 176.909 175.800 0.031 0.000 1.229 100 F CA -1.415 56.565 58.000 -0.034 0.000 1.228 100 F CB 0.017 38.940 39.000 -0.128 0.000 1.568 100 F HN 0.527 nan 8.300 nan 0.000 0.634 101 D N 0.175 120.668 120.400 0.156 0.000 2.240 101 D HA -0.085 4.555 4.640 0.000 0.000 0.206 101 D C -0.059 176.193 176.300 -0.080 0.000 0.963 101 D CA 0.810 54.847 54.000 0.060 0.000 0.863 101 D CB -0.252 40.556 40.800 0.014 0.000 0.973 101 D HN 0.261 nan 8.370 nan 0.000 0.501 102 Y N -1.208 119.096 120.300 0.007 0.000 2.446 102 Y HA 0.460 5.010 4.550 0.000 0.000 0.345 102 Y C -0.827 175.045 175.900 -0.046 0.000 0.984 102 Y CA -1.093 57.037 58.100 0.049 0.000 1.058 102 Y CB 1.629 40.035 38.460 -0.091 0.000 1.220 102 Y HN -0.216 nan 8.280 nan 0.000 0.455 103 W N 0.749 122.098 121.300 0.082 0.000 2.864 103 W HA 0.667 5.327 4.660 0.000 0.000 0.343 103 W C 0.283 176.852 176.519 0.083 0.000 1.109 103 W CA -1.206 56.157 57.345 0.030 0.000 1.192 103 W CB 1.422 30.853 29.460 -0.049 0.000 1.426 103 W HN 0.703 nan 8.180 nan 0.000 0.529 104 G N 1.033 110.015 108.800 0.304 0.000 2.667 104 G HA2 0.146 4.106 3.960 0.000 0.000 0.250 104 G HA3 0.146 4.106 3.960 0.000 0.000 0.250 104 G C 0.739 175.869 174.900 0.383 0.000 1.212 104 G CA -0.274 44.984 45.100 0.263 0.000 0.874 104 G HN 0.606 nan 8.290 nan 0.000 0.561 105 E N -0.051 120.309 120.200 0.266 0.000 2.482 105 E HA 0.209 4.559 4.350 0.000 0.000 0.196 105 E C 0.988 177.734 176.600 0.243 0.000 1.047 105 E CA 0.642 57.193 56.400 0.251 0.000 0.869 105 E CB -0.396 29.393 29.700 0.147 0.000 0.836 105 E HN 1.535 nan 8.360 nan 0.000 0.520 106 G N 0.034 108.926 108.800 0.154 0.000 2.719 106 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 106 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 106 G C -0.672 174.173 174.900 -0.091 0.000 1.201 106 G CA -0.251 44.673 45.100 -0.293 0.000 0.768 106 G HN 0.152 nan 8.290 nan 0.000 0.629 107 T N 1.952 116.462 114.554 -0.072 0.000 2.840 107 T HA 0.525 4.876 4.350 0.000 0.000 0.287 107 T C -0.107 174.631 174.700 0.062 0.000 0.991 107 T CA -0.462 61.666 62.100 0.046 0.000 0.964 107 T CB 1.596 70.543 68.868 0.133 0.000 0.954 107 T HN 1.140 nan 8.240 nan 0.000 0.438 108 L N 4.715 125.962 121.223 0.040 0.000 2.305 108 L HA 0.712 5.053 4.340 0.000 0.000 0.281 108 L C -1.012 175.923 176.870 0.108 0.000 1.085 108 L CA -0.690 54.183 54.840 0.055 0.000 0.813 108 L CB 0.631 42.702 42.059 0.020 0.000 1.157 108 L HN 0.552 nan 8.230 nan 0.000 0.436 109 L N 4.947 126.272 121.223 0.170 0.000 2.333 109 L HA 0.684 5.024 4.340 0.000 0.000 0.280 109 L C -0.609 176.348 176.870 0.146 0.000 1.004 109 L CA 0.251 55.188 54.840 0.160 0.000 0.820 109 L CB 1.857 44.056 42.059 0.232 0.000 1.247 109 L HN 0.738 nan 8.230 nan 0.000 0.416 110 T N 4.454 119.085 114.554 0.129 0.000 2.812 110 T HA 0.626 4.976 4.350 0.000 0.000 0.282 110 T C -0.884 173.904 174.700 0.147 0.000 0.990 110 T CA -0.422 61.772 62.100 0.157 0.000 0.960 110 T CB 1.577 70.561 68.868 0.193 0.000 0.948 110 T HN 0.337 nan 8.240 nan 0.000 0.438 111 V N 2.929 122.919 119.914 0.126 0.000 2.357 111 V HA 0.815 4.936 4.120 0.000 0.000 0.284 111 V C -0.076 176.055 176.094 0.063 0.000 1.018 111 V CA -0.477 61.871 62.300 0.080 0.000 0.841 111 V CB 1.347 33.199 31.823 0.050 0.000 0.991 111 V HN 0.937 nan 8.190 nan 0.000 0.437 112 S N 2.626 118.345 115.700 0.032 0.000 2.543 112 S HA 0.375 4.845 4.470 0.000 0.000 0.274 112 S C 0.518 175.032 174.600 -0.142 0.000 1.149 112 S CA 0.137 58.289 58.200 -0.080 0.000 0.866 112 S CB 2.110 65.237 63.200 -0.123 0.000 1.111 112 S HN 0.934 nan 8.310 nan 0.000 0.457 113 S N 2.324 117.906 115.700 -0.197 0.000 2.556 113 S HA 0.485 4.955 4.470 0.000 0.000 0.216 113 S C 0.883 175.324 174.600 -0.266 0.000 0.970 113 S CA 0.204 58.300 58.200 -0.173 0.000 0.912 113 S CB -0.110 63.017 63.200 -0.122 0.000 0.790 113 S HN 1.183 nan 8.310 nan 0.000 0.504 114 A N 2.028 124.535 122.820 -0.521 0.000 2.483 114 A HA 0.376 4.696 4.320 0.000 0.000 0.238 114 A C 0.317 177.657 177.584 -0.407 0.000 1.070 114 A CA -0.105 51.550 52.037 -0.636 0.000 0.770 114 A CB 0.166 18.451 19.000 -1.191 0.000 1.008 114 A HN 0.525 nan 8.150 nan 0.000 0.497 115 K N 0.554 120.866 120.400 -0.147 0.000 2.087 115 K HA 0.375 4.695 4.320 0.000 0.000 0.255 115 K C -0.124 176.612 176.600 0.227 0.000 0.988 115 K CA -0.402 55.912 56.287 0.045 0.000 0.915 115 K CB 0.937 33.461 32.500 0.040 0.000 1.043 115 K HN 0.677 nan 8.250 nan 0.000 0.457 116 T N 2.306 117.037 114.554 0.296 0.000 2.822 116 T HA 0.016 4.366 4.350 0.000 0.000 0.288 116 T C -0.315 174.554 174.700 0.281 0.000 0.991 116 T CA 0.498 62.805 62.100 0.345 0.000 1.176 116 T CB -0.034 68.962 68.868 0.214 0.000 0.951 116 T HN 0.436 nan 8.240 nan 0.000 0.526 117 T N 6.829 121.593 114.554 0.350 0.000 2.928 117 T HA 0.448 4.799 4.350 0.000 0.000 0.296 117 T C -2.609 172.228 174.700 0.228 0.000 1.000 117 T CA -1.228 61.014 62.100 0.237 0.000 0.989 117 T CB 2.064 71.044 68.868 0.186 0.000 1.005 117 T HN 0.278 nan 8.240 nan 0.000 0.442 118 P HA 0.347 nan 4.420 nan 0.000 0.276 118 P C -2.728 174.565 177.300 -0.012 0.000 1.244 118 P CA -1.855 61.302 63.100 0.096 0.000 0.801 118 P CB -0.261 31.503 31.700 0.108 0.000 1.006 119 P HA 0.115 nan 4.420 nan 0.000 0.274 119 P C -0.444 176.793 177.300 -0.105 0.000 1.231 119 P CA 0.003 63.061 63.100 -0.070 0.000 0.790 119 P CB 0.508 32.082 31.700 -0.210 0.000 0.951 120 S N 0.639 116.259 115.700 -0.133 0.000 2.525 120 S HA 0.377 4.847 4.470 0.000 0.000 0.278 120 S C -0.037 174.251 174.600 -0.520 0.000 1.234 120 S CA -0.544 57.451 58.200 -0.342 0.000 1.058 120 S CB 0.600 63.583 63.200 -0.362 0.000 0.983 120 S HN 0.212 nan 8.310 nan 0.000 0.495 121 V N 4.270 123.831 119.914 -0.589 0.000 2.444 121 V HA 0.423 4.543 4.120 0.000 0.000 0.294 121 V C -1.472 174.339 176.094 -0.472 0.000 1.022 121 V CA -0.692 61.354 62.300 -0.424 0.000 0.850 121 V CB 0.755 32.432 31.823 -0.242 0.000 0.992 121 V HN 0.786 nan 8.190 nan 0.000 0.426 122 Y N 6.023 126.330 120.300 0.012 0.000 2.341 122 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 122 Y C -2.216 173.705 175.900 0.035 0.000 0.965 122 Y CA -3.206 54.910 58.100 0.026 0.000 1.108 122 Y CB 2.000 40.481 38.460 0.034 0.000 1.180 122 Y HN 0.419 nan 8.280 nan 0.000 0.458 123 P HA 0.213 nan 4.420 nan 0.000 0.275 123 P C -0.896 176.498 177.300 0.157 0.000 1.227 123 P CA -0.097 63.097 63.100 0.157 0.000 0.781 123 P CB 1.378 33.166 31.700 0.147 0.000 0.906 124 L N 2.513 123.823 121.223 0.144 0.000 2.324 124 L HA 0.601 4.941 4.340 0.000 0.000 0.274 124 L C 0.413 177.309 176.870 0.044 0.000 1.012 124 L CA -0.678 54.221 54.840 0.099 0.000 0.859 124 L CB 1.274 43.395 42.059 0.104 0.000 1.224 124 L HN 0.368 nan 8.230 nan 0.000 0.429 125 A N 5.197 128.048 122.820 0.052 0.000 2.340 125 A HA 0.911 5.232 4.320 0.000 0.000 0.331 125 A C -2.399 175.209 177.584 0.040 0.000 1.140 125 A CA -1.489 50.564 52.037 0.027 0.000 0.801 125 A CB 0.751 19.866 19.000 0.191 0.000 1.234 125 A HN 0.403 nan 8.150 nan 0.000 0.469 126 P HA 0.111 nan 4.420 nan 0.000 0.269 126 P C 0.828 178.181 177.300 0.089 0.000 1.215 126 P CA 0.238 63.366 63.100 0.046 0.000 0.780 126 P CB 0.539 32.268 31.700 0.049 0.000 0.898 127 G N 0.464 109.300 108.800 0.061 0.000 3.094 127 G HA2 0.036 3.997 3.960 0.000 0.000 0.208 127 G HA3 0.036 3.997 3.960 0.000 0.000 0.208 127 G C 0.564 175.502 174.900 0.064 0.000 1.189 127 G CA 0.261 45.396 45.100 0.058 0.000 0.856 127 G HN 0.519 nan 8.290 nan 0.000 0.510 128 S N -2.315 113.437 115.700 0.086 0.000 2.857 128 S HA -0.286 4.184 4.470 0.000 0.000 0.268 128 S C 1.827 176.464 174.600 0.062 0.000 1.297 128 S CA 0.925 59.178 58.200 0.087 0.000 1.280 128 S CB -1.640 61.604 63.200 0.073 0.000 1.562 128 S HN 1.181 nan 8.310 nan 0.000 0.661 129 A N 0.704 123.554 122.820 0.050 0.000 1.975 129 A HA 0.656 4.976 4.320 0.000 0.000 0.215 129 A C 1.347 178.958 177.584 0.045 0.000 1.170 129 A CA 1.149 53.210 52.037 0.040 0.000 0.656 129 A CB -0.421 18.596 19.000 0.028 0.000 0.821 129 A HN 1.293 nan 8.150 nan 0.000 0.449 134 T N -4.382 110.207 114.554 0.059 0.000 3.211 134 T HA 0.147 4.498 4.350 0.000 0.000 0.261 134 T C 0.704 175.425 174.700 0.035 0.000 0.880 134 T CA -0.161 61.963 62.100 0.040 0.000 0.903 134 T CB 0.360 69.247 68.868 0.031 0.000 1.264 134 T HN -0.014 nan 8.240 nan 0.000 0.532 135 N N 2.662 121.384 118.700 0.037 0.000 2.408 135 N HA 0.289 5.029 4.740 0.000 0.000 0.260 135 N C 1.640 177.168 175.510 0.029 0.000 1.242 135 N CA 0.526 53.593 53.050 0.027 0.000 0.959 135 N CB 1.151 39.651 38.487 0.022 0.000 1.201 135 N HN 0.377 nan 8.380 nan 0.000 0.511 136 S N -0.177 115.536 115.700 0.021 0.000 2.374 136 S HA -0.092 4.378 4.470 0.000 0.000 0.227 136 S C 0.804 175.417 174.600 0.021 0.000 1.037 136 S CA 0.994 59.206 58.200 0.019 0.000 1.024 136 S CB -0.052 63.156 63.200 0.012 0.000 0.861 136 S HN 0.469 nan 8.310 nan 0.000 0.456 137 M N 1.384 120.992 119.600 0.014 0.000 2.528 137 M HA 0.634 5.115 4.480 0.000 0.000 0.321 137 M C -0.726 175.576 176.300 0.003 0.000 1.153 137 M CA -0.943 54.359 55.300 0.003 0.000 0.951 137 M CB 1.587 34.179 32.600 -0.014 0.000 1.705 137 M HN 0.113 nan 8.290 nan 0.000 0.451 138 V N 1.942 121.849 119.914 -0.011 0.000 2.628 138 V HA 0.671 4.791 4.120 0.000 0.000 0.306 138 V C -0.637 175.374 176.094 -0.138 0.000 1.045 138 V CA -0.101 62.172 62.300 -0.046 0.000 0.905 138 V CB 2.183 34.008 31.823 0.003 0.000 0.997 138 V HN 0.955 nan 8.190 nan 0.000 0.436 139 T N 8.039 122.504 114.554 -0.148 0.000 2.771 139 T HA 0.621 4.971 4.350 0.000 0.000 0.281 139 T C -0.404 174.143 174.700 -0.255 0.000 0.982 139 T CA -0.175 61.816 62.100 -0.181 0.000 0.978 139 T CB 0.884 69.700 68.868 -0.087 0.000 0.930 139 T HN 0.548 nan 8.240 nan 0.000 0.447 140 L N 1.846 122.862 121.223 -0.346 0.000 2.303 140 L HA 0.946 5.286 4.340 0.000 0.000 0.266 140 L C 0.668 177.450 176.870 -0.145 0.000 1.011 140 L CA -0.941 53.697 54.840 -0.336 0.000 0.818 140 L CB 2.033 43.783 42.059 -0.515 0.000 1.326 140 L HN 0.788 nan 8.230 nan 0.000 0.435 141 G N -0.630 108.223 108.800 0.088 0.000 2.687 141 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 141 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 141 G C -2.159 173.004 174.900 0.439 0.000 1.420 141 G CA -0.317 44.990 45.100 0.345 0.000 0.796 141 G HN 0.577 nan 8.290 nan 0.000 0.485 142 c N -0.239 118.588 118.600 0.379 0.000 2.535 142 c HA 0.644 5.215 4.570 0.000 0.000 0.319 142 c C -0.582 173.602 174.090 0.156 0.000 1.171 142 c CA -0.587 55.836 56.329 0.157 0.000 1.394 142 c CB 0.712 43.157 42.510 -0.109 0.000 1.990 142 c HN 0.747 nan 8.230 nan 0.000 0.466 143 L N 4.964 126.281 121.223 0.156 0.000 2.272 143 L HA 0.709 5.049 4.340 0.000 0.000 0.289 143 L C -0.581 176.360 176.870 0.118 0.000 1.032 143 L CA 0.211 55.157 54.840 0.177 0.000 0.810 143 L CB 1.203 43.406 42.059 0.240 0.000 1.205 143 L HN 0.505 nan 8.230 nan 0.000 0.422 144 V N 5.613 125.589 119.914 0.105 0.000 2.293 144 V HA 0.463 4.584 4.120 0.000 0.000 0.275 144 V C -0.131 176.082 176.094 0.197 0.000 1.021 144 V CA -0.667 61.664 62.300 0.052 0.000 0.815 144 V CB 0.929 32.742 31.823 -0.017 0.000 1.025 144 V HN 0.768 nan 8.190 nan 0.000 0.448 145 K N 3.216 123.709 120.400 0.155 0.000 2.324 145 K HA 0.678 4.998 4.320 0.000 0.000 0.253 145 K C 0.561 177.266 176.600 0.176 0.000 0.932 145 K CA 0.237 56.644 56.287 0.199 0.000 0.799 145 K CB 1.700 34.349 32.500 0.248 0.000 1.154 145 K HN 0.880 nan 8.250 nan 0.000 0.425 146 G N 3.053 111.931 108.800 0.129 0.000 2.204 146 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 146 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 146 G C -0.850 174.109 174.900 0.099 0.000 1.062 146 G CA 0.662 45.803 45.100 0.069 0.000 0.798 146 G HN 0.640 nan 8.290 nan 0.000 0.496 147 Y N -1.863 118.468 120.300 0.052 0.000 2.528 147 Y HA 0.894 5.444 4.550 0.000 0.000 0.335 147 Y C -0.515 175.544 175.900 0.266 0.000 1.093 147 Y CA -3.199 54.896 58.100 -0.008 0.000 1.134 147 Y CB 1.546 39.801 38.460 -0.341 0.000 1.253 147 Y HN 0.482 nan 8.280 nan 0.000 0.478 148 F N 3.224 123.302 119.950 0.213 0.000 2.672 148 F HA 0.623 5.151 4.527 0.000 0.000 0.311 148 F C -3.016 173.052 175.800 0.447 0.000 1.113 148 F CA -2.158 56.030 58.000 0.313 0.000 0.996 148 F CB 2.280 41.377 39.000 0.162 0.000 1.286 148 F HN 0.449 nan 8.300 nan 0.000 0.441 149 P HA 0.221 nan 4.420 nan 0.000 0.297 149 P C -0.911 176.312 177.300 -0.129 0.000 1.307 149 P CA -0.245 62.296 63.100 -0.932 0.000 0.773 149 P CB 0.983 32.173 31.700 -0.849 0.000 1.265 150 E N 0.159 120.137 120.200 -0.369 0.000 2.392 150 E HA 0.193 4.543 4.350 0.000 0.000 0.256 150 E C -1.732 174.800 176.600 -0.113 0.000 1.145 150 E CA -0.856 55.416 56.400 -0.213 0.000 0.929 150 E CB -0.362 29.067 29.700 -0.452 0.000 0.998 150 E HN 0.427 nan 8.360 nan 0.000 0.442 151 P HA 0.329 nan 4.420 nan 0.000 0.289 151 P C -0.819 176.476 177.300 -0.009 0.000 1.300 151 P CA -0.598 62.478 63.100 -0.041 0.000 0.828 151 P CB 1.021 32.683 31.700 -0.063 0.000 1.235 152 V N -0.450 119.384 119.914 -0.134 0.000 2.769 152 V HA 0.418 4.538 4.120 0.000 0.000 0.312 152 V C -0.205 175.799 176.094 -0.151 0.000 1.061 152 V CA -0.307 61.849 62.300 -0.241 0.000 0.931 152 V CB 2.193 33.612 31.823 -0.673 0.000 1.010 152 V HN 0.596 nan 8.190 nan 0.000 0.433 153 T N 4.044 118.520 114.554 -0.131 0.000 2.794 153 T HA 0.695 5.046 4.350 0.000 0.000 0.280 153 T C -0.339 174.282 174.700 -0.132 0.000 0.987 153 T CA -0.262 61.775 62.100 -0.104 0.000 0.993 153 T CB 1.549 70.368 68.868 -0.083 0.000 0.939 153 T HN 0.386 nan 8.240 nan 0.000 0.449 163 S N -0.431 115.292 115.700 0.038 0.000 3.521 163 S HA -0.147 4.323 4.470 0.000 0.000 0.328 163 S C 1.309 175.922 174.600 0.023 0.000 1.165 163 S CA 1.866 60.073 58.200 0.012 0.000 0.941 163 S CB -1.338 61.867 63.200 0.009 0.000 0.951 163 S HN 1.136 nan 8.310 nan 0.000 0.539 164 G N -0.883 107.945 108.800 0.048 0.000 2.232 164 G HA2 -0.319 3.641 3.960 0.000 0.000 0.226 164 G HA3 -0.319 3.641 3.960 0.000 0.000 0.226 164 G C 0.920 175.848 174.900 0.047 0.000 0.996 164 G CA 0.694 45.820 45.100 0.044 0.000 0.626 164 G HN 0.750 nan 8.290 nan 0.000 0.509 165 S N -0.190 115.542 115.700 0.053 0.000 2.365 165 S HA 0.041 4.511 4.470 0.000 0.000 0.225 165 S C 1.228 175.854 174.600 0.043 0.000 1.039 165 S CA 0.958 59.184 58.200 0.044 0.000 1.033 165 S CB -0.135 63.095 63.200 0.050 0.000 0.887 165 S HN 0.454 nan 8.310 nan 0.000 0.447 166 L N 2.389 123.654 121.223 0.070 0.000 2.328 166 L HA 0.186 4.526 4.340 0.000 0.000 0.280 166 L C 1.039 177.927 176.870 0.030 0.000 1.111 166 L CA -0.448 54.413 54.840 0.036 0.000 0.909 166 L CB 0.755 42.838 42.059 0.040 0.000 1.277 166 L HN 0.290 nan 8.230 nan 0.000 0.433 167 S N -0.947 114.750 115.700 -0.005 0.000 2.475 167 S HA 0.101 4.571 4.470 0.000 0.000 0.224 167 S C 0.880 175.436 174.600 -0.074 0.000 1.042 167 S CA -0.346 57.843 58.200 -0.020 0.000 0.935 167 S CB 0.282 63.473 63.200 -0.014 0.000 0.801 167 S HN 0.438 nan 8.310 nan 0.000 0.509 168 S N 1.546 117.196 115.700 -0.084 0.000 2.565 168 S HA 0.641 5.111 4.470 0.000 0.000 0.274 168 S C 0.686 175.182 174.600 -0.174 0.000 1.309 168 S CA 0.092 58.223 58.200 -0.114 0.000 1.043 168 S CB 0.567 63.718 63.200 -0.080 0.000 0.939 168 S HN 1.125 nan 8.310 nan 0.000 0.504 172 H N 1.218 120.186 119.070 -0.171 0.000 2.744 172 H HA 0.689 5.245 4.556 0.000 0.000 0.339 172 H C -0.542 174.537 175.328 -0.416 0.000 1.004 172 H CA -0.406 55.425 56.048 -0.362 0.000 1.257 172 H CB 2.087 31.543 29.762 -0.509 0.000 1.552 172 H HN 0.584 nan 8.280 nan 0.000 0.522 173 T N 4.252 118.647 114.554 -0.265 0.000 2.770 173 T HA 0.313 4.663 4.350 0.000 0.000 0.283 173 T C -0.446 174.104 174.700 -0.250 0.000 0.988 173 T CA -0.616 61.404 62.100 -0.134 0.000 0.957 173 T CB 0.261 69.133 68.868 0.008 0.000 0.930 173 T HN 0.230 nan 8.240 nan 0.000 0.443 174 F N 3.578 123.600 119.950 0.119 0.000 2.379 174 F HA 0.434 4.961 4.527 0.000 0.000 0.332 174 F C -1.753 174.100 175.800 0.088 0.000 1.096 174 F CA -2.477 55.580 58.000 0.095 0.000 1.105 174 F CB 0.386 39.438 39.000 0.086 0.000 1.189 174 F HN 0.327 nan 8.300 nan 0.000 0.515 175 P HA 0.114 nan 4.420 nan 0.000 0.266 175 P C -0.887 176.536 177.300 0.206 0.000 1.195 175 P CA -0.271 62.936 63.100 0.178 0.000 0.768 175 P CB 0.427 32.214 31.700 0.145 0.000 0.838 176 A N 2.617 125.550 122.820 0.188 0.000 2.445 176 A HA 0.457 4.777 4.320 0.000 0.000 0.242 176 A C 0.220 177.954 177.584 0.251 0.000 1.075 176 A CA -0.074 52.108 52.037 0.243 0.000 0.777 176 A CB -0.216 18.922 19.000 0.229 0.000 1.013 176 A HN 0.474 nan 8.150 nan 0.000 0.493 177 V N 0.645 120.698 119.914 0.232 0.000 2.914 177 V HA 0.690 4.810 4.120 0.000 0.000 0.314 177 V C -0.262 175.877 176.094 0.076 0.000 1.084 177 V CA -1.071 61.324 62.300 0.158 0.000 0.963 177 V CB 1.494 33.369 31.823 0.088 0.000 1.025 177 V HN 0.762 nan 8.190 nan 0.000 0.432 178 L N 2.889 124.090 121.223 -0.036 0.000 2.331 178 L HA 0.565 4.905 4.340 0.000 0.000 0.278 178 L C 0.012 176.807 176.870 -0.125 0.000 1.106 178 L CA 0.142 54.853 54.840 -0.215 0.000 0.824 178 L CB 1.254 43.169 42.059 -0.240 0.000 1.142 178 L HN 0.953 nan 8.230 nan 0.000 0.443 179 Q N 4.089 123.803 119.800 -0.143 0.000 2.483 179 Q HA 0.366 4.706 4.340 0.000 0.000 0.245 179 Q C -0.429 175.512 176.000 -0.098 0.000 0.902 179 Q CA -0.236 55.517 55.803 -0.084 0.000 0.767 179 Q CB 1.380 30.091 28.738 -0.044 0.000 1.341 179 Q HN 0.842 nan 8.270 nan 0.000 0.453 184 L N 0.590 121.652 121.223 -0.268 0.000 2.354 184 L HA 0.497 4.837 4.340 0.000 0.000 0.264 184 L C -0.714 175.921 176.870 -0.392 0.000 1.008 184 L CA -1.048 53.646 54.840 -0.243 0.000 0.819 184 L CB 1.620 43.615 42.059 -0.108 0.000 1.339 184 L HN -0.217 nan 8.230 nan 0.000 0.420 185 Y N -0.075 120.006 120.300 -0.365 0.000 2.301 185 Y HA 0.427 4.977 4.550 0.000 0.000 0.325 185 Y C 0.392 176.040 175.900 -0.421 0.000 1.203 185 Y CA -0.135 57.646 58.100 -0.531 0.000 1.255 185 Y CB 1.640 39.472 38.460 -1.047 0.000 1.232 185 Y HN 0.368 nan 8.280 nan 0.000 0.501 186 T N 4.510 119.098 114.554 0.057 0.000 2.886 186 T HA 0.607 4.957 4.350 0.000 0.000 0.292 186 T C -1.430 173.427 174.700 0.262 0.000 1.012 186 T CA -0.707 61.502 62.100 0.182 0.000 0.982 186 T CB 1.117 70.053 68.868 0.112 0.000 1.018 186 T HN 0.578 nan 8.240 nan 0.000 0.451 187 L N 2.251 123.663 121.223 0.314 0.000 2.376 187 L HA 0.913 5.253 4.340 0.000 0.000 0.258 187 L C -0.826 176.184 176.870 0.233 0.000 1.013 187 L CA -0.498 54.509 54.840 0.277 0.000 0.822 187 L CB 2.129 44.365 42.059 0.295 0.000 1.388 187 L HN 0.784 nan 8.230 nan 0.000 0.413 188 S N 1.309 117.177 115.700 0.279 0.000 2.632 188 S HA 0.821 5.292 4.470 0.000 0.000 0.289 188 S C -0.849 174.021 174.600 0.450 0.000 1.115 188 S CA -0.687 57.694 58.200 0.301 0.000 0.889 188 S CB 1.769 65.102 63.200 0.222 0.000 1.116 188 S HN 0.741 nan 8.310 nan 0.000 0.486 189 S N 0.483 116.436 115.700 0.422 0.000 2.540 189 S HA 0.788 5.258 4.470 0.000 0.000 0.275 189 S C -0.924 174.008 174.600 0.553 0.000 1.123 189 S CA -0.416 58.070 58.200 0.478 0.000 0.907 189 S CB 1.342 64.808 63.200 0.443 0.000 1.081 189 S HN 1.407 nan 8.310 nan 0.000 0.476 190 S N 2.389 118.323 115.700 0.390 0.000 2.568 190 S HA 0.882 5.352 4.470 0.000 0.000 0.293 190 S C -1.095 173.353 174.600 -0.253 0.000 1.089 190 S CA -0.705 57.581 58.200 0.143 0.000 0.945 190 S CB 1.621 64.954 63.200 0.223 0.000 1.077 190 S HN 0.997 nan 8.310 nan 0.000 0.485 191 V N 1.380 120.927 119.914 -0.612 0.000 2.888 191 V HA 0.730 4.851 4.120 0.000 0.000 0.309 191 V C -1.144 174.660 176.094 -0.484 0.000 1.114 191 V CA -0.150 61.679 62.300 -0.785 0.000 0.940 191 V CB 2.402 33.304 31.823 -1.535 0.000 1.021 191 V HN 1.148 nan 8.190 nan 0.000 0.426 192 T N 5.732 120.088 114.554 -0.330 0.000 2.786 192 T HA 0.690 5.040 4.350 0.000 0.000 0.283 192 T C -0.613 173.972 174.700 -0.192 0.000 0.992 192 T CA -0.333 61.641 62.100 -0.210 0.000 0.954 192 T CB 1.291 70.091 68.868 -0.114 0.000 0.934 192 T HN 1.021 nan 8.240 nan 0.000 0.440 193 V N 1.535 121.355 119.914 -0.156 0.000 3.001 193 V HA 0.798 4.918 4.120 0.000 0.000 0.314 193 V C -3.019 173.061 176.094 -0.024 0.000 1.099 193 V CA -3.485 58.761 62.300 -0.089 0.000 0.989 193 V CB 1.636 33.415 31.823 -0.073 0.000 1.040 193 V HN 0.457 nan 8.190 nan 0.000 0.434 194 P HA 0.204 nan 4.420 nan 0.000 0.265 194 P C 0.909 178.252 177.300 0.071 0.000 1.193 194 P CA 0.343 63.460 63.100 0.028 0.000 0.765 194 P CB 0.836 32.550 31.700 0.024 0.000 0.823 195 S N 0.884 116.629 115.700 0.075 0.000 2.407 195 S HA -0.126 4.345 4.470 0.000 0.000 0.235 195 S C 0.928 175.585 174.600 0.096 0.000 1.036 195 S CA 1.169 59.435 58.200 0.110 0.000 1.013 195 S CB -0.567 62.682 63.200 0.082 0.000 0.820 195 S HN 0.577 nan 8.310 nan 0.000 0.476 203 S N -0.146 115.420 115.700 -0.224 0.000 2.370 203 S HA -0.111 4.359 4.470 0.000 0.000 0.226 203 S C 0.845 175.411 174.600 -0.056 0.000 1.033 203 S CA 1.062 59.196 58.200 -0.111 0.000 1.011 203 S CB 0.056 63.223 63.200 -0.055 0.000 0.852 203 S HN 0.451 nan 8.310 nan 0.000 0.457 204 E N 0.905 121.103 120.200 -0.002 0.000 2.214 204 E HA 0.444 4.795 4.350 0.000 0.000 0.274 204 E C -0.882 175.782 176.600 0.107 0.000 0.977 204 E CA -0.364 56.068 56.400 0.054 0.000 0.827 204 E CB 1.396 31.148 29.700 0.086 0.000 1.130 204 E HN 0.175 nan 8.360 nan 0.000 0.394 205 T N 1.722 116.342 114.554 0.110 0.000 2.901 205 T HA 0.250 4.600 4.350 0.000 0.000 0.301 205 T C -0.559 174.284 174.700 0.239 0.000 1.012 205 T CA -0.345 61.854 62.100 0.165 0.000 1.135 205 T CB 0.483 69.419 68.868 0.114 0.000 0.936 205 T HN 0.130 nan 8.240 nan 0.000 0.539 206 V N 3.817 123.936 119.914 0.343 0.000 2.540 206 V HA 0.703 4.823 4.120 0.000 0.000 0.302 206 V C 0.298 176.572 176.094 0.301 0.000 1.035 206 V CA -0.846 61.642 62.300 0.313 0.000 0.873 206 V CB 1.940 33.927 31.823 0.273 0.000 0.992 206 V HN 1.106 nan 8.190 nan 0.000 0.428 207 T N 1.325 116.038 114.554 0.265 0.000 2.886 207 T HA 0.503 4.853 4.350 0.000 0.000 0.292 207 T C -0.351 174.332 174.700 -0.028 0.000 1.012 207 T CA -0.724 61.456 62.100 0.132 0.000 0.982 207 T CB 1.249 70.153 68.868 0.061 0.000 1.018 207 T HN 1.016 nan 8.240 nan 0.000 0.451 208 c N 3.186 121.565 118.600 -0.367 0.000 2.330 208 c HA 0.760 5.330 4.570 0.000 0.000 0.344 208 c C -0.100 173.708 174.090 -0.470 0.000 1.273 208 c CA -0.902 54.887 56.329 -0.901 0.000 1.879 208 c CB -1.223 40.392 42.510 -1.490 0.000 2.376 208 c HN 0.941 nan 8.230 nan 0.000 0.534 209 N N 1.987 120.435 118.700 -0.420 0.000 2.444 209 N HA 0.588 5.328 4.740 0.000 0.000 0.262 209 N C -1.074 174.282 175.510 -0.257 0.000 0.974 209 N CA -0.464 52.437 53.050 -0.248 0.000 0.933 209 N CB 1.802 40.192 38.487 -0.162 0.000 1.137 209 N HN 0.648 nan 8.380 nan 0.000 0.498 210 V N 1.257 121.043 119.914 -0.214 0.000 2.448 210 V HA 0.795 4.915 4.120 0.000 0.000 0.295 210 V C -0.250 175.757 176.094 -0.145 0.000 1.025 210 V CA -0.802 61.376 62.300 -0.204 0.000 0.859 210 V CB 1.259 32.948 31.823 -0.223 0.000 0.988 210 V HN 0.771 nan 8.190 nan 0.000 0.431 211 A N 3.218 125.962 122.820 -0.127 0.000 2.342 211 A HA 0.704 5.024 4.320 0.000 0.000 0.323 211 A C -0.666 176.890 177.584 -0.047 0.000 1.125 211 A CA -0.508 51.481 52.037 -0.079 0.000 0.785 211 A CB 0.851 19.807 19.000 -0.074 0.000 1.221 211 A HN 0.988 nan 8.150 nan 0.000 0.463 212 H N 4.276 123.258 119.070 -0.146 0.000 2.791 212 H HA 0.295 4.851 4.556 0.000 0.000 0.272 212 H C -2.319 172.957 175.328 -0.088 0.000 1.188 212 H CA -1.930 54.030 56.048 -0.148 0.000 1.436 212 H CB 1.656 31.333 29.762 -0.143 0.000 1.467 212 H HN 0.374 nan 8.280 nan 0.000 0.500 213 P HA -0.118 nan 4.420 nan 0.000 0.218 213 P C 1.307 178.420 177.300 -0.311 0.000 1.148 213 P CA 1.496 64.463 63.100 -0.222 0.000 0.822 213 P CB 0.259 31.865 31.700 -0.157 0.000 0.784 214 A N -0.124 122.361 122.820 -0.557 0.000 2.015 214 A HA -0.116 4.204 4.320 0.000 0.000 0.219 214 A C 2.089 179.503 177.584 -0.283 0.000 1.163 214 A CA 1.958 53.756 52.037 -0.399 0.000 0.646 214 A CB -1.207 17.565 19.000 -0.380 0.000 0.806 214 A HN 0.340 nan 8.150 nan 0.000 0.448 215 S N -2.025 113.469 115.700 -0.343 0.000 2.557 215 S HA 0.248 4.718 4.470 0.000 0.000 0.223 215 S C 0.569 175.151 174.600 -0.030 0.000 0.969 215 S CA 0.677 58.852 58.200 -0.043 0.000 0.927 215 S CB -0.307 63.010 63.200 0.195 0.000 0.806 215 S HN 0.652 nan 8.310 nan 0.000 0.489 216 S N 0.980 116.629 115.700 -0.085 0.000 3.521 216 S HA -0.135 4.336 4.470 0.000 0.000 0.362 216 S C 0.056 174.645 174.600 -0.019 0.000 1.044 216 S CA 1.069 59.239 58.200 -0.051 0.000 1.091 216 S CB -2.197 60.983 63.200 -0.034 0.000 0.908 216 S HN 0.774 nan 8.310 nan 0.000 0.473 217 T N 1.988 116.544 114.554 0.003 0.000 2.823 217 T HA 0.512 4.863 4.350 0.000 0.000 0.279 217 T C -0.065 174.633 174.700 -0.003 0.000 0.998 217 T CA -0.609 61.501 62.100 0.018 0.000 0.994 217 T CB 1.428 70.331 68.868 0.058 0.000 0.960 217 T HN 0.184 nan 8.240 nan 0.000 0.448 218 K N 1.854 122.240 120.400 -0.024 0.000 2.378 218 K HA 0.745 5.066 4.320 0.000 0.000 0.252 218 K C -1.371 175.196 176.600 -0.055 0.000 0.931 218 K CA -0.902 55.358 56.287 -0.046 0.000 0.794 218 K CB 2.493 34.965 32.500 -0.047 0.000 1.181 218 K HN 0.266 nan 8.250 nan 0.000 0.425 219 V N 2.301 122.166 119.914 -0.081 0.000 2.483 219 V HA 0.225 4.345 4.120 0.000 0.000 0.297 219 V C -1.112 174.919 176.094 -0.105 0.000 1.027 219 V CA -0.935 61.312 62.300 -0.088 0.000 0.855 219 V CB 1.853 33.610 31.823 -0.111 0.000 0.995 219 V HN 0.730 nan 8.190 nan 0.000 0.424 220 D N 4.386 124.737 120.400 -0.081 0.000 2.472 220 D HA 0.296 4.936 4.640 0.000 0.000 0.234 220 D C -0.282 175.980 176.300 -0.063 0.000 1.088 220 D CA -0.485 53.465 54.000 -0.083 0.000 0.882 220 D CB 1.605 42.373 40.800 -0.053 0.000 1.037 220 D HN 0.246 nan 8.370 nan 0.000 0.520 221 K N 1.810 122.158 120.400 -0.087 0.000 2.234 221 K HA 0.188 4.508 4.320 0.000 0.000 0.277 221 K C 0.224 176.825 176.600 0.002 0.000 1.038 221 K CA -0.495 55.767 56.287 -0.041 0.000 0.888 221 K CB 2.178 34.646 32.500 -0.055 0.000 1.091 221 K HN 0.235 nan 8.250 nan 0.000 0.467 222 K N 4.367 124.798 120.400 0.052 0.000 2.322 222 K HA 0.143 4.464 4.320 0.000 0.000 0.283 222 K C 0.232 176.931 176.600 0.165 0.000 1.042 222 K CA -0.454 55.901 56.287 0.113 0.000 0.958 222 K CB 0.522 33.084 32.500 0.102 0.000 0.984 222 K HN 0.327 nan 8.250 nan 0.000 0.473 227 P HA 0.308 nan 4.420 nan 0.000 0.266 227 P C 0.065 177.460 177.300 0.158 0.000 1.193 227 P CA 0.101 63.335 63.100 0.223 0.000 0.770 227 P CB 0.371 32.046 31.700 -0.042 0.000 0.836 228 R N 0.000 120.596 120.500 0.160 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.164 56.100 0.107 0.000 0.921 228 R CB 0.000 30.358 30.300 0.097 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535