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 2x9u_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 V N 1.370 121.244 119.914 -0.067 0.000 3.346 3 V HA -0.142 3.977 4.120 -0.000 0.000 0.477 3 V C -0.186 175.850 176.094 -0.096 0.000 0.682 3 V CA 1.008 63.265 62.300 -0.072 0.000 2.016 3 V CB -1.509 30.298 31.823 -0.028 0.000 2.468 3 V HN 0.731 nan 8.190 nan 0.000 0.500 4 K N 3.860 124.170 120.400 -0.149 0.000 2.185 4 K HA 0.649 4.969 4.320 -0.000 0.000 0.271 4 K C -0.053 176.400 176.600 -0.245 0.000 1.013 4 K CA -0.547 55.601 56.287 -0.231 0.000 0.943 4 K CB 1.506 33.814 32.500 -0.320 0.000 0.998 4 K HN 0.647 nan 8.250 nan 0.000 0.468 5 K N 1.645 121.855 120.400 -0.316 0.000 2.352 5 K HA 0.530 4.850 4.320 -0.000 0.000 0.240 5 K C -1.374 174.965 176.600 -0.436 0.000 1.017 5 K CA -0.714 55.462 56.287 -0.185 0.000 0.851 5 K CB 0.855 33.339 32.500 -0.027 0.000 1.261 5 K HN 0.301 nan 8.250 nan 0.000 0.451 6 F N 0.728 120.698 119.950 0.033 0.000 2.577 6 F HA 0.466 4.993 4.527 -0.000 0.000 0.318 6 F C 0.028 175.864 175.800 0.061 0.000 1.065 6 F CA -0.964 57.085 58.000 0.083 0.000 0.929 6 F CB 1.539 40.593 39.000 0.089 0.000 1.237 6 F HN 0.306 nan 8.300 nan 0.000 0.468 7 K N 2.649 123.244 120.400 0.326 0.000 2.219 7 K HA 0.190 4.510 4.320 -0.000 0.000 0.258 7 K C -2.081 174.621 176.600 0.171 0.000 1.008 7 K CA -1.374 55.046 56.287 0.221 0.000 0.928 7 K CB 0.337 32.977 32.500 0.233 0.000 0.983 7 K HN 0.272 nan 8.250 nan 0.000 0.484 8 P HA -0.031 nan 4.420 nan 0.000 0.228 8 P C -0.688 176.577 177.300 -0.059 0.000 1.748 8 P CA 0.087 63.126 63.100 -0.102 0.000 0.909 8 P CB -0.613 31.007 31.700 -0.133 0.000 1.882 9 Y N -1.136 119.156 120.300 -0.014 0.000 2.473 9 Y HA 0.420 4.970 4.550 0.000 0.000 0.329 9 Y C 0.303 176.188 175.900 -0.025 0.000 1.207 9 Y CA -0.664 57.430 58.100 -0.011 0.000 1.266 9 Y CB -0.718 37.749 38.460 0.012 0.000 1.091 9 Y HN 0.086 nan 8.280 nan 0.000 0.501 10 T N 0.287 114.678 114.554 -0.271 0.000 3.588 10 T HA 0.197 4.547 4.350 -0.000 0.000 0.428 10 T C -3.254 171.286 174.700 -0.267 0.000 1.584 10 T CA -1.215 60.742 62.100 -0.239 0.000 1.128 10 T CB 1.112 69.806 68.868 -0.291 0.000 1.488 10 T HN -0.028 nan 8.240 nan 0.000 0.460 11 P HA 0.127 nan 4.420 nan 0.000 0.278 11 P C 0.998 178.173 177.300 -0.208 0.000 1.270 11 P CA 1.499 64.482 63.100 -0.195 0.000 0.800 11 P CB 0.171 31.806 31.700 -0.109 0.000 1.142 12 S N -1.700 113.907 115.700 -0.156 0.000 2.158 12 S HA -0.332 4.138 4.470 -0.000 0.000 0.217 12 S C 1.269 175.768 174.600 -0.168 0.000 1.174 12 S CA 1.773 59.919 58.200 -0.090 0.000 1.743 12 S CB -2.055 61.089 63.200 -0.094 0.000 2.357 12 S HN 0.706 nan 8.310 nan 0.000 0.601 13 R N 2.254 122.583 120.500 -0.285 0.000 2.568 13 R HA 0.339 4.679 4.340 -0.000 0.000 0.288 13 R C 1.861 177.966 176.300 -0.325 0.000 1.077 13 R CA 0.322 56.198 56.100 -0.373 0.000 1.102 13 R CB -0.004 29.964 30.300 -0.554 0.000 1.278 13 R HN 0.775 nan 8.270 nan 0.000 0.560 14 R N -1.473 118.803 120.500 -0.373 0.000 2.419 14 R HA 0.134 4.474 4.340 -0.000 0.000 0.235 14 R C 0.160 176.224 176.300 -0.393 0.000 0.899 14 R CA 0.243 56.082 56.100 -0.436 0.000 1.048 14 R CB 0.240 30.135 30.300 -0.674 0.000 1.182 14 R HN 0.217 nan 8.270 nan 0.000 0.544 15 F N 0.160 120.094 119.950 -0.027 0.000 2.746 15 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 15 F C 0.936 176.737 175.800 0.002 0.000 1.095 15 F CA -0.914 57.079 58.000 -0.012 0.000 1.224 15 F CB 0.622 39.601 39.000 -0.036 0.000 1.060 15 F HN -0.084 nan 8.300 nan 0.000 0.584 16 M N 2.323 121.998 119.600 0.124 0.000 2.238 16 M HA 0.165 4.644 4.480 -0.000 0.000 0.350 16 M C -0.203 176.237 176.300 0.233 0.000 1.321 16 M CA 0.539 55.881 55.300 0.072 0.000 1.097 16 M CB 0.536 33.046 32.600 -0.149 0.000 1.713 16 M HN 0.106 nan 8.290 nan 0.000 0.455 17 T N 2.688 117.369 114.554 0.213 0.000 2.937 17 T HA 0.579 4.929 4.350 -0.000 0.000 0.297 17 T C -0.674 174.151 174.700 0.208 0.000 0.991 17 T CA -0.940 61.312 62.100 0.254 0.000 0.990 17 T CB 1.148 70.091 68.868 0.126 0.000 0.991 17 T HN 0.438 nan 8.240 nan 0.000 0.440 18 V N 2.634 122.705 119.914 0.260 0.000 2.837 18 V HA 0.800 4.920 4.120 -0.000 0.000 0.310 18 V C 1.058 177.104 176.094 -0.079 0.000 1.059 18 V CA -0.619 61.759 62.300 0.130 0.000 1.004 18 V CB 1.567 33.519 31.823 0.215 0.000 1.045 18 V HN 1.275 nan 8.190 nan 0.000 0.465 19 A N 2.055 124.757 122.820 -0.197 0.000 2.366 19 A HA 0.278 4.598 4.320 -0.000 0.000 0.249 19 A C 0.102 177.262 177.584 -0.707 0.000 1.084 19 A CA -0.243 51.606 52.037 -0.313 0.000 0.794 19 A CB 0.154 19.115 19.000 -0.066 0.000 1.034 19 A HN 0.846 nan 8.150 nan 0.000 0.491 20 D N 1.103 121.275 120.400 -0.380 0.000 2.339 20 D HA 0.216 4.855 4.640 -0.000 0.000 0.241 20 D C -0.702 175.495 176.300 -0.171 0.000 1.183 20 D CA 0.007 53.826 54.000 -0.302 0.000 0.859 20 D CB 0.150 40.881 40.800 -0.115 0.000 1.067 20 D HN 0.411 nan 8.370 nan 0.000 0.484 21 F N 2.376 122.347 119.950 0.035 0.000 2.898 21 F HA 0.020 4.546 4.527 -0.001 0.000 0.290 21 F C 2.214 178.028 175.800 0.024 0.000 1.195 21 F CA -0.667 57.355 58.000 0.037 0.000 1.387 21 F CB 0.306 39.316 39.000 0.016 0.000 0.976 21 F HN 0.313 nan 8.300 nan 0.000 0.510 22 S N -1.096 114.693 115.700 0.149 0.000 2.395 22 S HA -0.117 4.352 4.470 -0.000 0.000 0.225 22 S C 1.809 176.463 174.600 0.090 0.000 1.027 22 S CA 0.492 58.747 58.200 0.092 0.000 0.965 22 S CB -0.092 63.136 63.200 0.045 0.000 0.812 22 S HN 0.286 nan 8.310 nan 0.000 0.482 23 E N 2.266 122.526 120.200 0.100 0.000 2.005 23 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 23 E C 2.082 178.729 176.600 0.080 0.000 1.010 23 E CA 1.059 57.506 56.400 0.079 0.000 0.825 23 E CB -0.911 28.839 29.700 0.083 0.000 0.769 23 E HN 0.464 nan 8.360 nan 0.000 0.456 24 I N 1.660 122.299 120.570 0.114 0.000 2.148 24 I HA -0.295 3.875 4.170 -0.000 0.000 0.229 24 I C 0.243 176.394 176.117 0.057 0.000 0.993 24 I CA 1.976 63.327 61.300 0.085 0.000 1.295 24 I CB -1.147 36.916 38.000 0.105 0.000 1.004 24 I HN 0.231 nan 8.210 nan 0.000 0.386 25 T N 1.431 116.023 114.554 0.062 0.000 0.548 25 T HA -0.266 4.083 4.350 -0.000 0.000 0.773 25 T C 0.238 174.953 174.700 0.024 0.000 0.992 25 T CA 1.110 63.235 62.100 0.042 0.000 4.074 25 T CB -0.506 68.390 68.868 0.046 0.000 2.301 25 T HN 0.599 nan 8.240 nan 0.000 0.398 26 K N 0.586 120.997 120.400 0.018 0.000 4.418 26 K HA -0.069 4.251 4.320 -0.000 0.000 0.285 26 K C 0.132 176.739 176.600 0.012 0.000 0.874 26 K CA 1.810 58.104 56.287 0.013 0.000 0.844 26 K CB -1.367 31.140 32.500 0.011 0.000 1.691 26 K HN 1.199 nan 8.250 nan 0.000 0.433 27 T N -0.080 114.481 114.554 0.011 0.000 3.809 27 T HA 0.064 4.414 4.350 -0.000 0.000 0.162 27 T C 0.191 174.897 174.700 0.009 0.000 0.499 27 T CA 0.267 62.377 62.100 0.016 0.000 0.886 27 T CB -0.537 68.346 68.868 0.025 0.000 1.397 27 T HN 0.379 nan 8.240 nan 0.000 0.520 28 E N 1.866 122.064 120.200 -0.004 0.000 2.042 28 E HA 0.211 4.561 4.350 -0.000 0.000 0.189 28 E C -1.511 175.083 176.600 -0.010 0.000 0.974 28 E CA 0.510 56.894 56.400 -0.027 0.000 0.806 28 E CB -0.385 29.290 29.700 -0.042 0.000 0.769 28 E HN 0.582 nan 8.360 nan 0.000 0.451 29 P HA 0.093 nan 4.420 nan 0.000 0.281 29 P C -0.261 177.062 177.300 0.038 0.000 1.252 29 P CA 0.044 63.154 63.100 0.015 0.000 0.778 29 P CB 1.147 32.855 31.700 0.013 0.000 0.895 30 E N 2.017 122.245 120.200 0.047 0.000 2.451 30 E HA 0.031 4.381 4.350 -0.000 0.000 0.256 30 E C 0.075 176.734 176.600 0.098 0.000 1.294 30 E CA -0.107 56.346 56.400 0.088 0.000 1.005 30 E CB 0.329 30.071 29.700 0.070 0.000 0.990 30 E HN 0.285 nan 8.360 nan 0.000 0.505 31 K N 0.866 121.356 120.400 0.150 0.000 2.184 31 K HA 0.065 4.385 4.320 -0.000 0.000 0.259 31 K C 0.887 177.515 176.600 0.047 0.000 1.119 31 K CA 0.114 56.442 56.287 0.069 0.000 0.991 31 K CB -0.198 32.287 32.500 -0.025 0.000 1.522 31 K HN 0.383 nan 8.250 nan 0.000 0.405 32 S N 3.618 119.340 115.700 0.036 0.000 2.422 32 S HA -0.254 4.216 4.470 -0.000 0.000 0.241 32 S C 1.516 176.126 174.600 0.018 0.000 1.076 32 S CA 1.979 60.196 58.200 0.028 0.000 1.066 32 S CB -0.218 62.993 63.200 0.018 0.000 0.890 32 S HN 0.731 nan 8.310 nan 0.000 0.465 33 L N 1.049 122.272 121.223 -0.000 0.000 1.988 33 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 33 L C 2.357 179.219 176.870 -0.014 0.000 1.071 33 L CA 2.076 56.907 54.840 -0.015 0.000 0.744 33 L CB -0.349 41.688 42.059 -0.037 0.000 0.893 33 L HN 0.438 nan 8.230 nan 0.000 0.433 34 V N -2.755 117.140 119.914 -0.031 0.000 2.535 34 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 34 V C 2.269 178.407 176.094 0.073 0.000 1.045 34 V CA 1.416 63.706 62.300 -0.016 0.000 1.058 34 V CB -0.774 30.961 31.823 -0.146 0.000 0.689 34 V HN 0.401 nan 8.190 nan 0.000 0.461 35 K N 2.027 122.495 120.400 0.113 0.000 2.404 35 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 35 K C -0.817 175.832 176.600 0.082 0.000 1.023 35 K CA -0.378 55.970 56.287 0.102 0.000 1.094 35 K CB -0.737 31.829 32.500 0.110 0.000 0.841 35 K HN 0.471 nan 8.250 nan 0.000 0.523 36 P HA -0.106 nan 4.420 nan 0.000 0.249 36 P C 0.089 177.432 177.300 0.071 0.000 1.227 36 P CA 0.278 63.413 63.100 0.058 0.000 0.753 36 P CB -0.237 31.486 31.700 0.039 0.000 0.966 37 L N 0.683 121.971 121.223 0.108 0.000 2.319 37 L HA 0.175 4.515 4.340 -0.000 0.000 0.280 37 L C 1.173 178.116 176.870 0.122 0.000 1.099 37 L CA -0.430 54.487 54.840 0.128 0.000 0.828 37 L CB 0.663 42.853 42.059 0.217 0.000 1.150 37 L HN -0.040 nan 8.230 nan 0.000 0.442 38 K N 5.550 125.993 120.400 0.073 0.000 2.379 38 K HA 0.093 4.413 4.320 -0.000 0.000 0.284 38 K C -0.366 176.265 176.600 0.051 0.000 1.044 38 K CA -0.221 56.100 56.287 0.057 0.000 0.974 38 K CB 0.707 33.226 32.500 0.033 0.000 0.962 38 K HN 0.474 nan 8.250 nan 0.000 0.474 39 K N 2.872 123.313 120.400 0.068 0.000 2.130 39 K HA 0.172 4.491 4.320 -0.000 0.000 0.268 39 K C -1.085 175.532 176.600 0.028 0.000 0.983 39 K CA -0.494 55.822 56.287 0.049 0.000 0.893 39 K CB 1.259 33.824 32.500 0.108 0.000 1.066 39 K HN 0.519 nan 8.250 nan 0.000 0.450 40 T N 2.698 117.254 114.554 0.003 0.000 2.832 40 T HA 0.251 4.601 4.350 -0.000 0.000 0.313 40 T C 0.372 175.083 174.700 0.017 0.000 1.035 40 T CA -0.751 61.353 62.100 0.007 0.000 0.950 40 T CB 1.174 70.037 68.868 -0.009 0.000 0.984 40 T HN 0.756 nan 8.240 nan 0.000 0.486 41 G N 1.290 110.107 108.800 0.029 0.000 2.712 41 G HA2 0.494 4.453 3.960 -0.000 0.000 0.258 41 G HA3 0.494 4.453 3.960 -0.000 0.000 0.258 41 G C 0.377 175.293 174.900 0.026 0.000 1.241 41 G CA -0.006 45.116 45.100 0.036 0.000 0.923 41 G HN 1.197 nan 8.290 nan 0.000 0.548 42 G N -0.886 107.931 108.800 0.029 0.000 3.084 42 G HA2 0.280 4.240 3.960 -0.000 0.000 0.543 42 G HA3 0.280 4.240 3.960 -0.000 0.000 0.543 42 G C 0.153 175.066 174.900 0.022 0.000 1.239 42 G CA -0.026 45.087 45.100 0.021 0.000 1.190 42 G HN 0.971 nan 8.290 nan 0.000 0.549 43 R N 0.977 121.490 120.500 0.022 0.000 2.319 43 R HA 0.212 4.552 4.340 -0.000 0.000 0.204 43 R C 0.792 177.097 176.300 0.007 0.000 0.954 43 R CA 0.428 56.541 56.100 0.020 0.000 1.066 43 R CB -0.237 30.076 30.300 0.021 0.000 0.991 43 R HN 0.689 nan 8.270 nan 0.000 0.486 44 N N -0.535 118.168 118.700 0.004 0.000 2.853 44 N HA 0.115 4.855 4.740 -0.000 0.000 0.258 44 N C -0.890 174.618 175.510 -0.003 0.000 1.444 44 N CA -0.699 52.349 53.050 -0.003 0.000 0.837 44 N CB 0.617 39.101 38.487 -0.006 0.000 1.489 44 N HN 0.010 nan 8.380 nan 0.000 0.529 45 N N 0.385 119.081 118.700 -0.007 0.000 2.241 45 N HA 0.011 4.750 4.740 -0.000 0.000 0.255 45 N C -0.227 175.279 175.510 -0.007 0.000 1.265 45 N CA 0.598 53.643 53.050 -0.008 0.000 0.906 45 N CB -0.850 37.630 38.487 -0.012 0.000 1.187 45 N HN 0.513 nan 8.380 nan 0.000 0.409 46 Q N -0.070 119.726 119.800 -0.008 0.000 3.026 46 Q HA 0.474 4.814 4.340 -0.000 0.000 0.258 46 Q C 0.550 176.548 176.000 -0.005 0.000 1.388 46 Q CA 0.449 56.248 55.803 -0.006 0.000 1.000 46 Q CB -0.123 28.611 28.738 -0.006 0.000 1.634 46 Q HN 0.843 nan 8.270 nan 0.000 0.571 47 G N 0.435 109.233 108.800 -0.004 0.000 4.391 47 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.210 47 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.210 47 G C -0.106 174.792 174.900 -0.004 0.000 1.547 47 G CA -0.762 44.336 45.100 -0.003 0.000 1.103 47 G HN 0.380 nan 8.290 nan 0.000 0.637 48 R N 1.734 122.232 120.500 -0.004 0.000 2.590 48 R HA 0.392 4.732 4.340 -0.000 0.000 0.274 48 R C 0.894 177.190 176.300 -0.007 0.000 1.061 48 R CA -0.121 55.977 56.100 -0.003 0.000 1.081 48 R CB 0.148 30.448 30.300 -0.000 0.000 0.984 48 R HN 0.901 nan 8.270 nan 0.000 0.448 49 I N 1.186 121.750 120.570 -0.011 0.000 2.496 49 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 49 I C 0.704 176.815 176.117 -0.011 0.000 1.080 49 I CA 0.188 61.477 61.300 -0.019 0.000 1.404 49 I CB 1.109 39.083 38.000 -0.043 0.000 1.403 49 I HN 0.708 nan 8.210 nan 0.000 0.539 50 T N 2.994 117.541 114.554 -0.012 0.000 3.040 50 T HA 0.326 4.675 4.350 -0.000 0.000 0.266 50 T C 0.130 174.829 174.700 -0.003 0.000 1.005 50 T CA -0.239 61.853 62.100 -0.013 0.000 0.906 50 T CB 0.008 68.860 68.868 -0.027 0.000 1.082 50 T HN 0.367 nan 8.240 nan 0.000 0.531 51 V N 2.745 122.659 119.914 0.000 0.000 2.555 51 V HA 0.370 4.490 4.120 -0.000 0.000 0.283 51 V C -0.257 175.817 176.094 -0.034 0.000 1.020 51 V CA -1.209 61.105 62.300 0.023 0.000 0.883 51 V CB 1.486 33.335 31.823 0.043 0.000 1.030 51 V HN 0.387 nan 8.190 nan 0.000 0.448 52 R N 3.654 124.083 120.500 -0.119 0.000 2.811 52 R HA 0.263 4.603 4.340 -0.000 0.000 0.265 52 R C 0.107 176.205 176.300 -0.336 0.000 1.026 52 R CA -0.141 55.651 56.100 -0.514 0.000 1.142 52 R CB 0.004 29.680 30.300 -1.039 0.000 1.027 52 R HN 0.597 nan 8.270 nan 0.000 0.465 53 F N -1.744 118.210 119.950 0.006 0.000 3.067 53 F HA -0.258 4.268 4.527 -0.000 0.000 0.279 53 F C 0.105 175.934 175.800 0.048 0.000 0.945 53 F CA 0.555 58.566 58.000 0.019 0.000 0.948 53 F CB -1.362 37.642 39.000 0.007 0.000 0.898 53 F HN 0.457 nan 8.300 nan 0.000 0.746 54 R N 0.531 121.103 120.500 0.121 0.000 2.832 54 R HA 0.908 5.248 4.340 -0.000 0.000 0.271 54 R C 0.548 176.900 176.300 0.087 0.000 0.996 54 R CA -0.507 55.659 56.100 0.110 0.000 0.977 54 R CB 1.778 32.126 30.300 0.079 0.000 1.168 54 R HN 0.631 nan 8.270 nan 0.000 0.482 55 G N -0.720 108.134 108.800 0.090 0.000 2.375 55 G HA2 0.365 4.325 3.960 -0.000 0.000 0.663 55 G HA3 0.365 4.325 3.960 -0.000 0.000 0.663 55 G C -0.108 174.846 174.900 0.090 0.000 1.391 55 G CA 0.171 45.318 45.100 0.077 0.000 0.949 55 G HN 0.941 nan 8.290 nan 0.000 0.646 56 G N -0.732 108.116 108.800 0.080 0.000 2.645 56 G HA2 0.468 4.428 3.960 -0.000 0.000 0.239 56 G HA3 0.468 4.428 3.960 -0.000 0.000 0.239 56 G C 1.435 176.403 174.900 0.113 0.000 1.331 56 G CA 1.429 46.583 45.100 0.090 0.000 0.890 56 G HN 3.244 nan 8.290 nan 0.000 0.572 57 G N -1.981 106.908 108.800 0.147 0.000 3.039 57 G HA2 0.317 4.277 3.960 -0.000 0.000 0.686 57 G HA3 0.317 4.277 3.960 -0.000 0.000 0.686 57 G C -0.084 174.918 174.900 0.171 0.000 1.066 57 G CA 0.719 45.934 45.100 0.193 0.000 0.774 57 G HN 2.269 nan 8.290 nan 0.000 0.591 58 H N 0.749 119.890 119.070 0.119 0.000 3.144 58 H HA 0.164 4.719 4.556 -0.000 0.000 0.336 58 H C 1.240 176.605 175.328 0.062 0.000 1.065 58 H CA 1.488 57.575 56.048 0.064 0.000 1.338 58 H CB 0.500 30.291 29.762 0.049 0.000 1.251 58 H HN 0.768 nan 8.280 nan 0.000 0.602 59 K N 2.539 122.965 120.400 0.044 0.000 2.295 59 K HA 0.242 4.562 4.320 -0.000 0.000 0.270 59 K C -0.534 176.234 176.600 0.280 0.000 1.011 59 K CA -0.121 56.244 56.287 0.130 0.000 0.953 59 K CB 0.548 33.060 32.500 0.021 0.000 0.956 59 K HN 0.605 nan 8.250 nan 0.000 0.477 60 R N 2.994 123.593 120.500 0.166 0.000 2.651 60 R HA 0.399 4.739 4.340 -0.000 0.000 0.278 60 R C -1.385 174.981 176.300 0.110 0.000 1.010 60 R CA -1.029 55.155 56.100 0.141 0.000 0.896 60 R CB 1.203 31.580 30.300 0.129 0.000 1.211 60 R HN 0.361 nan 8.270 nan 0.000 0.456 61 L N 2.849 124.127 121.223 0.091 0.000 2.307 61 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 61 L C -0.633 176.291 176.870 0.089 0.000 1.023 61 L CA -0.620 54.274 54.840 0.089 0.000 0.810 61 L CB 1.156 43.252 42.059 0.062 0.000 1.231 61 L HN 0.647 nan 8.230 nan 0.000 0.423 62 Y N 3.526 123.826 120.300 -0.000 0.000 2.335 62 Y HA 0.299 4.849 4.550 -0.000 0.000 0.331 62 Y C 0.086 175.969 175.900 -0.028 0.000 1.094 62 Y CA -0.361 57.726 58.100 -0.022 0.000 1.253 62 Y CB 0.627 39.079 38.460 -0.013 0.000 1.203 62 Y HN 0.475 nan 8.280 nan 0.000 0.508 63 R N 6.907 126.959 120.500 -0.747 0.000 2.229 63 R HA 0.308 4.648 4.340 -0.000 0.000 0.328 63 R C -0.685 175.082 176.300 -0.887 0.000 1.009 63 R CA -0.648 55.103 56.100 -0.581 0.000 0.864 63 R CB 0.466 30.373 30.300 -0.656 0.000 1.085 63 R HN 0.802 nan 8.270 nan 0.000 0.453 64 I N 4.035 124.409 120.570 -0.327 0.000 2.441 64 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 64 I C -0.183 175.871 176.117 -0.106 0.000 1.049 64 I CA -0.454 60.766 61.300 -0.133 0.000 1.381 64 I CB 0.549 38.625 38.000 0.126 0.000 1.409 64 I HN 0.491 nan 8.210 nan 0.000 0.523 65 I N 4.386 124.797 120.570 -0.264 0.000 2.740 65 I HA 0.487 4.657 4.170 -0.000 0.000 0.303 65 I C -0.960 174.932 176.117 -0.375 0.000 1.044 65 I CA -0.739 60.372 61.300 -0.316 0.000 1.064 65 I CB 1.535 39.195 38.000 -0.567 0.000 1.249 65 I HN 0.654 nan 8.210 nan 0.000 0.433 66 D N 4.354 124.622 120.400 -0.221 0.000 2.435 66 D HA 0.228 4.867 4.640 -0.000 0.000 0.230 66 D C -0.148 176.124 176.300 -0.047 0.000 1.215 66 D CA 0.121 54.033 54.000 -0.147 0.000 0.947 66 D CB -0.666 40.090 40.800 -0.074 0.000 1.048 66 D HN 0.461 nan 8.370 nan 0.000 0.512 67 F N 3.287 123.173 119.950 -0.107 0.000 2.701 67 F HA 0.112 4.639 4.527 -0.000 0.000 0.295 67 F C 0.614 176.270 175.800 -0.241 0.000 1.165 67 F CA -0.531 57.405 58.000 -0.107 0.000 1.399 67 F CB 0.126 39.104 39.000 -0.037 0.000 0.996 67 F HN 0.221 nan 8.300 nan 0.000 0.513 68 K N -0.538 119.696 120.400 -0.277 0.000 2.707 68 K HA 0.304 4.623 4.320 -0.000 0.000 0.283 68 K C -0.455 175.596 176.600 -0.914 0.000 1.105 68 K CA -0.682 55.033 56.287 -0.953 0.000 1.018 68 K CB 0.859 32.491 32.500 -1.447 0.000 1.315 68 K HN 0.032 nan 8.250 nan 0.000 0.495 69 R N 1.357 121.451 120.500 -0.677 0.000 2.334 69 R HA 0.045 4.385 4.340 -0.000 0.000 0.216 69 R C 0.485 176.530 176.300 -0.426 0.000 0.905 69 R CA 0.386 56.241 56.100 -0.409 0.000 1.064 69 R CB 0.054 30.291 30.300 -0.106 0.000 1.046 69 R HN 0.788 nan 8.270 nan 0.000 0.508 70 W N 1.176 122.189 121.300 -0.480 0.000 2.848 70 W HA 0.043 4.703 4.660 0.000 0.000 0.241 70 W C 0.423 176.830 176.519 -0.188 0.000 1.289 70 W CA -0.309 56.767 57.345 -0.448 0.000 1.396 70 W CB -0.314 28.805 29.460 -0.569 0.000 1.138 70 W HN -0.136 nan 8.180 nan 0.000 0.677 71 D N 1.569 121.779 120.400 -0.316 0.000 2.144 71 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 71 D C 0.766 177.020 176.300 -0.076 0.000 0.978 71 D CA 1.397 55.306 54.000 -0.151 0.000 0.833 71 D CB -0.124 40.513 40.800 -0.271 0.000 0.961 71 D HN 0.387 nan 8.370 nan 0.000 0.470 72 K N 1.149 121.489 120.400 -0.100 0.000 3.205 72 K HA 0.269 4.589 4.320 -0.000 0.000 0.202 72 K C -0.321 176.318 176.600 0.064 0.000 1.160 72 K CA -0.299 55.952 56.287 -0.060 0.000 0.995 72 K CB 1.905 34.263 32.500 -0.236 0.000 1.041 72 K HN -0.166 nan 8.250 nan 0.000 0.507 73 V N 0.877 120.850 119.914 0.099 0.000 3.083 73 V HA -0.134 3.986 4.120 -0.000 0.000 0.303 73 V C 1.791 177.964 176.094 0.131 0.000 1.151 73 V CA 1.705 64.095 62.300 0.150 0.000 1.275 73 V CB 0.147 32.072 31.823 0.171 0.000 0.950 73 V HN 0.965 nan 8.190 nan 0.000 0.506 74 G N 3.122 112.006 108.800 0.139 0.000 2.448 74 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 74 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 74 G C 0.275 175.243 174.900 0.113 0.000 0.997 74 G CA 0.721 45.887 45.100 0.111 0.000 0.635 74 G HN 0.730 nan 8.290 nan 0.000 0.556 75 I N 4.033 124.690 120.570 0.145 0.000 2.406 75 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 75 I C -1.203 175.047 176.117 0.222 0.000 1.101 75 I CA -1.730 59.678 61.300 0.180 0.000 1.334 75 I CB 0.613 38.735 38.000 0.203 0.000 1.421 75 I HN 0.059 nan 8.210 nan 0.000 0.513 76 P HA 0.392 nan 4.420 nan 0.000 0.274 76 P C -0.864 176.391 177.300 -0.075 0.000 1.256 76 P CA -0.268 62.843 63.100 0.019 0.000 0.795 76 P CB 1.721 33.430 31.700 0.015 0.000 1.038 77 A N 0.345 123.025 122.820 -0.233 0.000 2.587 77 A HA 0.594 4.914 4.320 -0.000 0.000 0.293 77 A C -1.067 176.398 177.584 -0.198 0.000 1.087 77 A CA -0.760 51.075 52.037 -0.337 0.000 0.692 77 A CB 1.458 19.880 19.000 -0.964 0.000 1.291 77 A HN 0.534 nan 8.150 nan 0.000 0.407 78 K N 1.375 121.699 120.400 -0.126 0.000 2.235 78 K HA 0.555 4.875 4.320 -0.000 0.000 0.266 78 K C -1.057 175.469 176.600 -0.123 0.000 0.980 78 K CA -0.504 55.732 56.287 -0.084 0.000 0.849 78 K CB 1.403 33.889 32.500 -0.024 0.000 1.098 78 K HN 0.453 nan 8.250 nan 0.000 0.445 79 V N 4.959 124.805 119.914 -0.113 0.000 2.416 79 V HA -0.044 4.076 4.120 -0.000 0.000 0.267 79 V C 1.219 177.224 176.094 -0.148 0.000 1.007 79 V CA 0.649 62.876 62.300 -0.121 0.000 1.102 79 V CB 0.091 31.871 31.823 -0.071 0.000 1.035 79 V HN 0.988 nan 8.190 nan 0.000 0.473 80 A N 4.369 127.028 122.820 -0.268 0.000 2.021 80 A HA 0.649 4.969 4.320 -0.000 0.000 0.216 80 A C 1.051 178.528 177.584 -0.178 0.000 1.163 80 A CA 1.025 52.865 52.037 -0.329 0.000 0.676 80 A CB 0.130 18.591 19.000 -0.898 0.000 0.818 80 A HN 1.343 nan 8.150 nan 0.000 0.453 81 A N -1.457 121.286 122.820 -0.128 0.000 2.569 81 A HA 0.576 4.896 4.320 -0.000 0.000 0.292 81 A C -1.461 176.116 177.584 -0.011 0.000 1.032 81 A CA -0.532 51.474 52.037 -0.051 0.000 0.669 81 A CB 0.179 19.159 19.000 -0.034 0.000 1.290 81 A HN 0.250 nan 8.150 nan 0.000 0.422 82 I N 1.683 122.256 120.570 0.004 0.000 2.382 82 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 82 I C -0.049 176.077 176.117 0.016 0.000 1.002 82 I CA -0.116 61.191 61.300 0.012 0.000 1.135 82 I CB 1.645 39.652 38.000 0.011 0.000 1.288 82 I HN 0.755 nan 8.210 nan 0.000 0.448 83 E N 4.240 124.442 120.200 0.003 0.000 2.281 83 E HA 0.344 4.694 4.350 -0.000 0.000 0.257 83 E C -1.400 175.175 176.600 -0.041 0.000 0.971 83 E CA -0.898 55.499 56.400 -0.005 0.000 0.839 83 E CB 2.110 31.809 29.700 -0.001 0.000 1.238 83 E HN 0.402 nan 8.360 nan 0.000 0.412 84 Y N 1.359 121.566 120.300 -0.155 0.000 2.316 84 Y HA 0.191 4.741 4.550 -0.000 0.000 0.331 84 Y C -0.779 174.999 175.900 -0.203 0.000 1.083 84 Y CA -0.173 57.810 58.100 -0.195 0.000 1.206 84 Y CB 0.930 39.225 38.460 -0.274 0.000 1.195 84 Y HN 0.311 nan 8.280 nan 0.000 0.497 85 D N 8.471 128.354 120.400 -0.862 0.000 2.505 85 D HA 0.258 4.898 4.640 -0.000 0.000 0.250 85 D C -2.105 173.742 176.300 -0.756 0.000 1.164 85 D CA -2.301 51.310 54.000 -0.647 0.000 0.870 85 D CB 2.267 42.771 40.800 -0.493 0.000 1.160 85 D HN 0.378 nan 8.370 nan 0.000 0.549 86 P HA -0.043 nan 4.420 nan 0.000 0.226 86 P C 0.430 177.659 177.300 -0.117 0.000 1.153 86 P CA 0.442 63.417 63.100 -0.207 0.000 0.777 86 P CB 0.591 32.301 31.700 0.017 0.000 0.794 87 N N 0.416 119.032 118.700 -0.139 0.000 2.398 87 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 87 N C 0.908 176.389 175.510 -0.048 0.000 1.122 87 N CA 0.349 53.373 53.050 -0.043 0.000 0.866 87 N CB 0.310 38.796 38.487 -0.003 0.000 0.970 87 N HN 0.480 nan 8.380 nan 0.000 0.462 88 R N -1.699 118.725 120.500 -0.127 0.000 2.734 88 R HA 0.357 4.697 4.340 -0.000 0.000 0.271 88 R C 0.446 176.644 176.300 -0.170 0.000 1.021 88 R CA -0.617 55.420 56.100 -0.104 0.000 0.893 88 R CB 0.418 30.667 30.300 -0.086 0.000 1.244 88 R HN -0.163 nan 8.270 nan 0.000 0.464 89 S N -0.034 115.560 115.700 -0.177 0.000 2.406 89 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 89 S C 1.197 175.581 174.600 -0.360 0.000 1.020 89 S CA 0.402 58.367 58.200 -0.391 0.000 0.965 89 S CB -0.186 62.753 63.200 -0.436 0.000 0.798 89 S HN 0.727 nan 8.310 nan 0.000 0.488 90 A N 2.236 124.929 122.820 -0.211 0.000 2.249 90 A HA 0.687 5.007 4.320 -0.000 0.000 0.281 90 A C 0.381 177.865 177.584 -0.167 0.000 1.127 90 A CA -0.635 51.309 52.037 -0.155 0.000 0.833 90 A CB 0.418 19.365 19.000 -0.088 0.000 1.140 90 A HN 0.246 nan 8.150 nan 0.000 0.502 91 R N -0.317 120.109 120.500 -0.124 0.000 2.720 91 R HA 0.490 4.830 4.340 -0.000 0.000 0.272 91 R C -0.253 175.965 176.300 -0.136 0.000 0.991 91 R CA -0.798 55.221 56.100 -0.135 0.000 1.010 91 R CB 1.030 31.293 30.300 -0.062 0.000 1.141 91 R HN 0.741 nan 8.270 nan 0.000 0.494 92 I N -1.570 118.889 120.570 -0.186 0.000 2.607 92 I HA 0.712 4.882 4.170 -0.000 0.000 0.305 92 I C -0.522 175.562 176.117 -0.055 0.000 0.995 92 I CA -1.138 60.052 61.300 -0.183 0.000 1.148 92 I CB 1.471 39.188 38.000 -0.472 0.000 1.323 92 I HN 0.494 nan 8.210 nan 0.000 0.461 93 A N 7.125 129.973 122.820 0.046 0.000 2.291 93 A HA 0.546 4.866 4.320 -0.000 0.000 0.311 93 A C -0.537 177.153 177.584 0.177 0.000 1.224 93 A CA -0.653 51.432 52.037 0.080 0.000 0.821 93 A CB 0.892 19.916 19.000 0.040 0.000 1.172 93 A HN 0.826 nan 8.150 nan 0.000 0.494 94 L N 5.315 126.630 121.223 0.155 0.000 2.278 94 L HA 0.602 4.941 4.340 -0.000 0.000 0.287 94 L C -1.446 175.338 176.870 -0.143 0.000 1.072 94 L CA -0.230 54.622 54.840 0.020 0.000 0.819 94 L CB 0.177 42.236 42.059 -0.001 0.000 1.176 94 L HN 0.632 nan 8.230 nan 0.000 0.435 95 L N 3.692 124.836 121.223 -0.132 0.000 2.346 95 L HA 0.561 4.900 4.340 -0.000 0.000 0.274 95 L C -0.473 176.369 176.870 -0.047 0.000 1.007 95 L CA -0.703 54.033 54.840 -0.173 0.000 0.818 95 L CB 1.383 43.336 42.059 -0.177 0.000 1.284 95 L HN 0.348 nan 8.230 nan 0.000 0.424 96 H N 1.695 120.717 119.070 -0.081 0.000 2.597 96 H HA 0.413 4.969 4.556 -0.001 0.000 0.303 96 H C -0.964 174.347 175.328 -0.028 0.000 1.057 96 H CA -0.670 55.365 56.048 -0.021 0.000 1.261 96 H CB 0.495 30.243 29.762 -0.024 0.000 1.397 96 H HN 0.513 nan 8.280 nan 0.000 0.461 97 Y N 1.079 121.423 120.300 0.074 0.000 2.301 97 Y HA -0.032 4.518 4.550 -0.000 0.000 0.328 97 Y C 1.817 177.729 175.900 0.020 0.000 1.242 97 Y CA -0.349 57.770 58.100 0.032 0.000 1.323 97 Y CB 0.835 39.298 38.460 0.005 0.000 1.266 97 Y HN 0.339 nan 8.280 nan 0.000 0.527 98 V N 0.550 120.561 119.914 0.162 0.000 2.720 98 V HA -0.250 3.870 4.120 -0.000 0.000 0.256 98 V C 1.566 177.705 176.094 0.075 0.000 1.082 98 V CA 1.834 64.188 62.300 0.089 0.000 1.101 98 V CB -0.416 31.449 31.823 0.069 0.000 0.693 98 V HN 0.790 nan 8.190 nan 0.000 0.479 99 D N 0.575 121.037 120.400 0.104 0.000 2.311 99 D HA -0.032 4.608 4.640 -0.000 0.000 0.212 99 D C 1.904 178.215 176.300 0.018 0.000 0.972 99 D CA 1.452 55.480 54.000 0.046 0.000 0.887 99 D CB -0.051 40.761 40.800 0.020 0.000 0.915 99 D HN 0.586 nan 8.370 nan 0.000 0.497 100 G N 0.715 109.533 108.800 0.031 0.000 2.159 100 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.227 100 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.227 100 G C 0.204 175.088 174.900 -0.027 0.000 0.986 100 G CA 0.293 45.382 45.100 -0.018 0.000 0.651 100 G HN 0.461 nan 8.290 nan 0.000 0.523 101 E N 0.362 120.571 120.200 0.016 0.000 2.250 101 E HA 0.695 5.045 4.350 -0.000 0.000 0.269 101 E C -0.132 176.521 176.600 0.090 0.000 1.018 101 E CA -0.813 55.583 56.400 -0.007 0.000 0.873 101 E CB 0.706 30.351 29.700 -0.092 0.000 1.134 101 E HN 0.268 nan 8.360 nan 0.000 0.403 102 K N 2.937 123.362 120.400 0.041 0.000 2.427 102 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 102 K C -0.599 175.986 176.600 -0.026 0.000 0.931 102 K CA -0.842 55.499 56.287 0.090 0.000 0.793 102 K CB 2.119 34.655 32.500 0.061 0.000 1.211 102 K HN 0.425 nan 8.250 nan 0.000 0.426 103 R N 1.463 121.960 120.500 -0.005 0.000 2.846 103 R HA 0.420 4.760 4.340 -0.000 0.000 0.263 103 R C -1.049 175.163 176.300 -0.148 0.000 1.080 103 R CA -0.998 55.053 56.100 -0.082 0.000 0.961 103 R CB 1.108 31.436 30.300 0.048 0.000 1.231 103 R HN 0.542 nan 8.270 nan 0.000 0.465 104 Y N 0.405 120.683 120.300 -0.036 0.000 2.350 104 Y HA 0.450 4.999 4.550 -0.001 0.000 0.338 104 Y C -0.279 175.571 175.900 -0.083 0.000 0.961 104 Y CA -1.136 56.916 58.100 -0.079 0.000 1.100 104 Y CB 2.070 40.442 38.460 -0.148 0.000 1.179 104 Y HN 0.366 nan 8.280 nan 0.000 0.454 105 I N 5.377 126.036 120.570 0.148 0.000 2.474 105 I HA 0.395 4.565 4.170 -0.000 0.000 0.294 105 I C -0.523 175.652 176.117 0.096 0.000 1.005 105 I CA -1.263 60.101 61.300 0.107 0.000 1.113 105 I CB 1.283 39.353 38.000 0.117 0.000 1.289 105 I HN 0.614 nan 8.210 nan 0.000 0.436 106 I N 7.866 128.519 120.570 0.137 0.000 2.752 106 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 106 I C 0.339 176.520 176.117 0.106 0.000 1.180 106 I CA -0.095 61.274 61.300 0.115 0.000 1.404 106 I CB 0.239 38.385 38.000 0.243 0.000 1.389 106 I HN 0.836 nan 8.210 nan 0.000 0.549 107 A N 9.941 132.775 122.820 0.024 0.000 2.522 107 A HA 0.345 4.665 4.320 -0.000 0.000 0.256 107 A C -2.265 175.282 177.584 -0.061 0.000 1.086 107 A CA -0.928 51.113 52.037 0.006 0.000 0.763 107 A CB -0.601 18.391 19.000 -0.014 0.000 1.024 107 A HN 0.683 nan 8.150 nan 0.000 0.502 108 P HA 0.168 nan 4.420 nan 0.000 0.279 108 P C -0.755 176.486 177.300 -0.099 0.000 1.252 108 P CA -0.517 62.457 63.100 -0.210 0.000 0.811 108 P CB 0.830 32.484 31.700 -0.076 0.000 1.035 109 D N 0.004 120.339 120.400 -0.109 0.000 2.425 109 D HA 0.263 4.903 4.640 -0.000 0.000 0.247 109 D C 1.438 177.728 176.300 -0.017 0.000 1.147 109 D CA 1.559 55.530 54.000 -0.048 0.000 0.879 109 D CB -0.120 40.655 40.800 -0.042 0.000 1.179 109 D HN 0.704 nan 8.370 nan 0.000 0.456 110 G N 3.618 112.415 108.800 -0.005 0.000 2.284 110 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.216 110 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.216 110 G C 0.370 175.275 174.900 0.008 0.000 1.009 110 G CA 0.017 45.120 45.100 0.006 0.000 0.625 110 G HN 0.564 nan 8.290 nan 0.000 0.501 111 L N 1.553 122.780 121.223 0.008 0.000 2.543 111 L HA 0.397 4.737 4.340 -0.000 0.000 0.285 111 L C 0.386 177.258 176.870 0.004 0.000 1.236 111 L CA 1.406 56.251 54.840 0.009 0.000 0.871 111 L CB 0.449 42.515 42.059 0.011 0.000 1.121 111 L HN 0.601 nan 8.230 nan 0.000 0.501 112 Q N 2.228 122.028 119.800 -0.000 0.000 2.359 112 Q HA 0.423 4.762 4.340 -0.000 0.000 0.274 112 Q C -0.826 175.167 176.000 -0.012 0.000 1.074 112 Q CA -0.894 54.907 55.803 -0.003 0.000 0.810 112 Q CB 2.559 31.297 28.738 -0.000 0.000 1.342 112 Q HN 0.441 nan 8.270 nan 0.000 0.427 113 V N 1.450 121.356 119.914 -0.014 0.000 2.694 113 V HA 0.201 4.321 4.120 -0.000 0.000 0.306 113 V C 1.399 177.479 176.094 -0.023 0.000 1.054 113 V CA 1.602 63.887 62.300 -0.025 0.000 1.161 113 V CB 0.151 31.962 31.823 -0.021 0.000 0.916 113 V HN 1.134 nan 8.190 nan 0.000 0.490 114 G N 2.433 111.213 108.800 -0.034 0.000 2.253 114 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 114 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 114 G C 0.405 175.292 174.900 -0.023 0.000 0.998 114 G CA 0.487 45.573 45.100 -0.024 0.000 0.621 114 G HN 0.825 nan 8.290 nan 0.000 0.524 115 Q N 0.466 120.252 119.800 -0.024 0.000 2.524 115 Q HA 0.456 4.795 4.340 -0.000 0.000 0.246 115 Q C 0.339 176.320 176.000 -0.031 0.000 1.063 115 Q CA 0.282 56.073 55.803 -0.020 0.000 0.945 115 Q CB 0.355 29.084 28.738 -0.015 0.000 1.292 115 Q HN 0.550 nan 8.270 nan 0.000 0.518 116 Q N 1.036 120.821 119.800 -0.025 0.000 2.266 116 Q HA 0.612 4.952 4.340 -0.000 0.000 0.261 116 Q C -1.746 174.233 176.000 -0.036 0.000 0.985 116 Q CA -0.638 55.144 55.803 -0.036 0.000 0.873 116 Q CB 1.891 30.616 28.738 -0.022 0.000 1.306 116 Q HN 0.470 nan 8.270 nan 0.000 0.447 117 V N 3.208 123.084 119.914 -0.064 0.000 3.130 117 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 117 V C -1.188 174.873 176.094 -0.056 0.000 1.158 117 V CA -0.563 61.706 62.300 -0.052 0.000 1.029 117 V CB 2.329 34.112 31.823 -0.068 0.000 1.057 117 V HN 0.694 nan 8.190 nan 0.000 0.436 118 V N 1.079 120.995 119.914 0.002 0.000 3.301 118 V HA 0.959 5.079 4.120 -0.000 0.000 0.291 118 V C -1.593 174.571 176.094 0.117 0.000 1.549 118 V CA 0.201 62.532 62.300 0.052 0.000 1.061 118 V CB 2.370 34.228 31.823 0.058 0.000 1.154 118 V HN 1.593 nan 8.190 nan 0.000 0.466 119 A N 0.937 123.861 122.820 0.174 0.000 2.515 119 A HA 1.057 5.377 4.320 -0.000 0.000 0.298 119 A C -0.146 177.621 177.584 0.305 0.000 1.059 119 A CA 0.131 52.324 52.037 0.260 0.000 0.698 119 A CB 1.654 20.823 19.000 0.283 0.000 1.289 119 A HN 2.684 nan 8.150 nan 0.000 0.404 120 G N 0.623 109.656 108.800 0.389 0.000 2.359 120 G HA2 0.350 4.310 3.960 -0.000 0.000 0.314 120 G HA3 0.350 4.310 3.960 -0.000 0.000 0.314 120 G C -2.804 172.242 174.900 0.244 0.000 1.364 120 G CA 0.020 45.336 45.100 0.360 0.000 0.978 120 G HN 0.417 nan 8.290 nan 0.000 0.615 121 P HA -0.049 nan 4.420 nan 0.000 0.217 121 P C 1.443 178.747 177.300 0.007 0.000 1.148 121 P CA 1.882 65.127 63.100 0.241 0.000 0.828 121 P CB 0.011 31.790 31.700 0.132 0.000 0.783 122 D N 0.855 121.272 120.400 0.028 0.000 2.087 122 D HA -0.129 4.511 4.640 -0.000 0.000 0.218 122 D C 0.729 177.044 176.300 0.025 0.000 0.982 122 D CA 0.788 54.789 54.000 0.002 0.000 0.900 122 D CB -1.512 39.308 40.800 0.032 0.000 1.072 122 D HN 0.121 nan 8.370 nan 0.000 0.459 123 A N 2.118 124.973 122.820 0.058 0.000 2.031 123 A HA -0.098 4.221 4.320 -0.000 0.000 0.326 123 A C -2.004 175.606 177.584 0.044 0.000 1.069 123 A CA 0.234 52.308 52.037 0.062 0.000 1.485 123 A CB -1.083 17.974 19.000 0.095 0.000 0.679 123 A HN 0.427 nan 8.150 nan 0.000 0.247 124 P HA 0.146 nan 4.420 nan 0.000 0.271 124 P C -0.017 177.303 177.300 0.033 0.000 1.216 124 P CA -0.237 62.879 63.100 0.026 0.000 0.771 124 P CB 0.473 32.186 31.700 0.022 0.000 0.864 125 I N 4.024 124.612 120.570 0.030 0.000 2.668 125 I HA -0.015 4.155 4.170 -0.000 0.000 0.309 125 I C 1.042 177.178 176.117 0.032 0.000 1.195 125 I CA 0.901 62.220 61.300 0.033 0.000 1.919 125 I CB -1.901 36.116 38.000 0.029 0.000 1.551 125 I HN 0.487 nan 8.210 nan 0.000 0.908 126 Q N 2.958 122.780 119.800 0.037 0.000 2.320 126 Q HA 0.451 4.791 4.340 -0.000 0.000 0.272 126 Q C -0.822 175.207 176.000 0.048 0.000 1.023 126 Q CA -0.992 54.834 55.803 0.038 0.000 0.855 126 Q CB 1.914 30.669 28.738 0.029 0.000 1.367 126 Q HN -0.019 nan 8.270 nan 0.000 0.406 127 V N 2.314 122.262 119.914 0.056 0.000 2.889 127 V HA -0.063 4.057 4.120 -0.000 0.000 0.293 127 V C 1.502 177.641 176.094 0.076 0.000 1.273 127 V CA 2.453 64.799 62.300 0.077 0.000 1.365 127 V CB -0.424 31.435 31.823 0.061 0.000 0.837 127 V HN 1.197 nan 8.190 nan 0.000 0.492 128 G N 3.568 112.435 108.800 0.112 0.000 2.232 128 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 128 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 128 G C 0.078 175.021 174.900 0.071 0.000 0.996 128 G CA 0.056 45.211 45.100 0.092 0.000 0.626 128 G HN 0.658 nan 8.290 nan 0.000 0.509 129 N N 1.017 119.757 118.700 0.067 0.000 2.466 129 N HA 0.765 5.505 4.740 -0.000 0.000 0.294 129 N C 0.070 175.627 175.510 0.078 0.000 1.129 129 N CA 0.537 53.631 53.050 0.072 0.000 0.931 129 N CB 1.806 40.332 38.487 0.066 0.000 1.193 129 N HN 0.842 nan 8.380 nan 0.000 0.500 130 A N 0.702 123.600 122.820 0.131 0.000 2.423 130 A HA 0.882 5.202 4.320 -0.000 0.000 0.304 130 A C -1.403 176.301 177.584 0.201 0.000 1.104 130 A CA -0.460 51.683 52.037 0.177 0.000 0.757 130 A CB 0.811 19.981 19.000 0.283 0.000 1.313 130 A HN 0.516 nan 8.150 nan 0.000 0.423 131 L N -3.000 118.195 121.223 -0.047 0.000 2.921 131 L HA 0.504 4.844 4.340 -0.000 0.000 0.261 131 L C -3.193 173.201 176.870 -0.794 0.000 0.984 131 L CA -1.798 52.755 54.840 -0.478 0.000 0.951 131 L CB -0.027 41.993 42.059 -0.065 0.000 1.495 131 L HN 0.298 nan 8.230 nan 0.000 0.414 132 P HA 0.129 nan 4.420 nan 0.000 0.261 132 P C 1.247 178.206 177.300 -0.568 0.000 1.165 132 P CA 0.291 62.899 63.100 -0.819 0.000 0.759 132 P CB 0.487 31.605 31.700 -0.970 0.000 0.772 133 L N 3.508 124.498 121.223 -0.389 0.000 2.129 133 L HA -0.261 4.078 4.340 -0.000 0.000 0.212 133 L C 2.520 179.230 176.870 -0.267 0.000 1.087 133 L CA 1.727 56.415 54.840 -0.253 0.000 0.757 133 L CB -0.563 41.390 42.059 -0.176 0.000 0.896 133 L HN 0.503 nan 8.230 nan 0.000 0.434 134 R N -0.033 120.205 120.500 -0.436 0.000 2.120 134 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 134 R C 1.738 177.985 176.300 -0.087 0.000 1.123 134 R CA 1.580 57.475 56.100 -0.340 0.000 0.975 134 R CB -0.812 29.199 30.300 -0.481 0.000 0.866 134 R HN 0.318 nan 8.270 nan 0.000 0.446 135 F N 1.493 121.380 119.950 -0.105 0.000 2.773 135 F HA 0.329 4.855 4.527 -0.000 0.000 0.304 135 F C 0.575 176.334 175.800 -0.068 0.000 1.129 135 F CA -0.724 57.227 58.000 -0.082 0.000 1.378 135 F CB 0.254 39.199 39.000 -0.092 0.000 1.095 135 F HN -0.121 nan 8.300 nan 0.000 0.565 136 I N 1.597 122.206 120.570 0.064 0.000 2.359 136 I HA 0.266 4.436 4.170 -0.000 0.000 0.294 136 I C -2.365 173.768 176.117 0.027 0.000 0.987 136 I CA -2.437 58.882 61.300 0.032 0.000 1.225 136 I CB 0.918 38.910 38.000 -0.012 0.000 1.366 136 I HN -0.302 nan 8.210 nan 0.000 0.466 137 P HA -0.089 nan 4.420 nan 0.000 0.255 137 P C -0.115 177.195 177.300 0.016 0.000 1.173 137 P CA 0.066 63.181 63.100 0.023 0.000 0.780 137 P CB 0.177 31.890 31.700 0.022 0.000 0.758 138 V N 4.421 124.343 119.914 0.014 0.000 2.539 138 V HA 0.231 4.351 4.120 -0.000 0.000 0.300 138 V C 1.355 177.456 176.094 0.013 0.000 1.019 138 V CA 1.957 64.263 62.300 0.011 0.000 1.160 138 V CB -0.625 31.204 31.823 0.010 0.000 0.901 138 V HN 0.966 nan 8.190 nan 0.000 0.481 139 G N 3.555 112.363 108.800 0.013 0.000 2.255 139 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.196 139 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.196 139 G C 0.306 175.217 174.900 0.018 0.000 0.998 139 G CA 0.347 45.456 45.100 0.015 0.000 0.656 139 G HN 1.692 nan 8.290 nan 0.000 0.490 140 T N -0.520 114.046 114.554 0.019 0.000 2.913 140 T HA 0.697 5.047 4.350 -0.000 0.000 0.287 140 T C 0.657 175.374 174.700 0.029 0.000 1.008 140 T CA 0.003 62.117 62.100 0.024 0.000 1.067 140 T CB 2.065 70.949 68.868 0.025 0.000 0.996 140 T HN 1.650 nan 8.240 nan 0.000 0.513 141 V N 0.745 120.681 119.914 0.038 0.000 2.686 141 V HA 0.866 4.986 4.120 -0.000 0.000 0.295 141 V C 0.046 176.181 176.094 0.068 0.000 1.057 141 V CA -0.704 61.625 62.300 0.049 0.000 1.012 141 V CB 0.908 32.761 31.823 0.050 0.000 1.006 141 V HN 1.023 nan 8.190 nan 0.000 0.477 142 V N 4.374 124.335 119.914 0.079 0.000 3.178 142 V HA 0.683 4.803 4.120 -0.000 0.000 0.302 142 V C -1.101 175.074 176.094 0.135 0.000 1.262 142 V CA -0.258 62.099 62.300 0.095 0.000 1.030 142 V CB 2.252 34.089 31.823 0.023 0.000 1.074 142 V HN 1.496 nan 8.190 nan 0.000 0.438 143 H N 2.936 122.023 119.070 0.027 0.000 2.869 143 H HA 0.797 5.353 4.556 -0.000 0.000 0.342 143 H C 0.183 175.525 175.328 0.024 0.000 1.250 143 H CA -0.405 55.655 56.048 0.021 0.000 1.217 143 H CB 1.590 31.366 29.762 0.023 0.000 1.917 143 H HN 2.130 nan 8.280 nan 0.000 0.586 144 A N 0.320 123.162 122.820 0.036 0.000 2.362 144 A HA -0.100 4.220 4.320 -0.000 0.000 0.290 144 A C -0.476 177.066 177.584 -0.071 0.000 1.441 144 A CA 0.724 52.723 52.037 -0.063 0.000 0.743 144 A CB -2.486 16.484 19.000 -0.051 0.000 1.125 144 A HN 0.477 nan 8.150 nan 0.000 0.378 145 V N 2.217 122.104 119.914 -0.044 0.000 2.394 145 V HA 0.267 4.387 4.120 -0.000 0.000 0.282 145 V C 0.852 176.949 176.094 0.006 0.000 1.031 145 V CA -0.572 61.723 62.300 -0.008 0.000 0.881 145 V CB 1.497 33.318 31.823 -0.004 0.000 0.982 145 V HN 0.701 nan 8.190 nan 0.000 0.451 146 E N 2.253 122.492 120.200 0.064 0.000 2.415 146 E HA 0.043 4.393 4.350 -0.000 0.000 0.262 146 E C 0.310 176.931 176.600 0.034 0.000 1.038 146 E CA -0.292 56.157 56.400 0.081 0.000 0.921 146 E CB 0.964 30.764 29.700 0.167 0.000 0.950 146 E HN 0.472 nan 8.360 nan 0.000 0.438 147 L N 1.883 123.117 121.223 0.017 0.000 2.408 147 L HA 0.145 4.484 4.340 -0.000 0.000 0.215 147 L C -0.008 176.848 176.870 -0.023 0.000 1.081 147 L CA 1.345 56.182 54.840 -0.005 0.000 0.840 147 L CB 0.399 42.451 42.059 -0.012 0.000 1.002 147 L HN 0.467 nan 8.230 nan 0.000 0.468 148 E N 0.439 120.624 120.200 -0.025 0.000 2.314 148 E HA 0.318 4.668 4.350 -0.000 0.000 0.272 148 E C -2.525 174.022 176.600 -0.089 0.000 0.884 148 E CA -2.342 54.013 56.400 -0.075 0.000 0.753 148 E CB 1.812 31.462 29.700 -0.083 0.000 1.213 148 E HN -0.140 nan 8.360 nan 0.000 0.432 149 P HA -0.149 nan 4.420 nan 0.000 0.261 149 P C -0.488 176.640 177.300 -0.287 0.000 1.173 149 P CA 0.264 63.225 63.100 -0.231 0.000 0.760 149 P CB 0.404 31.908 31.700 -0.327 0.000 0.783 150 K N 1.306 121.384 120.400 -0.537 0.000 3.020 150 K HA -0.197 4.123 4.320 -0.000 0.000 0.266 150 K C 0.755 177.337 176.600 -0.029 0.000 1.067 150 K CA 1.062 56.860 56.287 -0.815 0.000 0.780 150 K CB -1.962 30.113 32.500 -0.708 0.000 1.220 150 K HN 0.638 nan 8.250 nan 0.000 0.483 151 K N -0.253 120.222 120.400 0.123 0.000 2.367 151 K HA 0.135 4.455 4.320 -0.000 0.000 0.195 151 K C 0.729 177.479 176.600 0.250 0.000 1.060 151 K CA 0.641 57.026 56.287 0.163 0.000 1.022 151 K CB 0.825 33.357 32.500 0.054 0.000 0.894 151 K HN 0.466 nan 8.250 nan 0.000 0.540 152 G N 0.960 109.992 108.800 0.387 0.000 2.617 152 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.686 152 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.686 152 G C -0.857 174.105 174.900 0.102 0.000 1.214 152 G CA -0.654 44.589 45.100 0.237 0.000 0.796 152 G HN 0.197 nan 8.290 nan 0.000 0.654 153 A N 0.584 123.406 122.820 0.002 0.000 2.492 153 A HA 0.651 4.971 4.320 -0.000 0.000 0.254 153 A C 1.102 178.506 177.584 -0.300 0.000 1.091 153 A CA 1.090 53.039 52.037 -0.147 0.000 0.768 153 A CB 0.278 19.134 19.000 -0.239 0.000 1.028 153 A HN 0.887 nan 8.150 nan 0.000 0.498 154 K N 1.304 121.591 120.400 -0.188 0.000 2.562 154 K HA 0.193 4.513 4.320 -0.000 0.000 0.218 154 K C -0.920 175.609 176.600 -0.119 0.000 1.374 154 K CA -0.223 55.963 56.287 -0.168 0.000 0.996 154 K CB 0.402 32.856 32.500 -0.076 0.000 1.127 154 K HN 0.508 nan 8.250 nan 0.000 0.603 155 L N 1.057 122.225 121.223 -0.092 0.000 2.331 155 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 155 L C -0.173 176.678 176.870 -0.030 0.000 1.022 155 L CA -0.476 54.337 54.840 -0.045 0.000 0.812 155 L CB 1.262 43.311 42.059 -0.017 0.000 1.257 155 L HN 0.231 nan 8.230 nan 0.000 0.435 156 A N 3.432 126.249 122.820 -0.003 0.000 1.759 156 A HA -0.214 4.106 4.320 -0.000 0.000 0.234 156 A C 0.894 178.501 177.584 0.038 0.000 1.288 156 A CA 1.220 53.272 52.037 0.026 0.000 0.717 156 A CB -0.946 18.086 19.000 0.054 0.000 1.193 156 A HN 0.817 nan 8.150 nan 0.000 0.250 157 R N 0.550 121.057 120.500 0.012 0.000 2.541 157 R HA 0.412 4.752 4.340 -0.000 0.000 0.332 157 R C 0.689 177.003 176.300 0.022 0.000 0.951 157 R CA 0.337 56.453 56.100 0.027 0.000 1.136 157 R CB 0.574 30.851 30.300 -0.038 0.000 1.449 157 R HN 1.167 nan 8.270 nan 0.000 0.531 158 A N 1.986 124.813 122.820 0.011 0.000 2.401 158 A HA 0.587 4.907 4.320 -0.000 0.000 0.259 158 A C 0.557 178.129 177.584 -0.021 0.000 1.103 158 A CA -0.265 51.772 52.037 -0.000 0.000 0.789 158 A CB 0.251 19.265 19.000 0.023 0.000 1.035 158 A HN 0.346 nan 8.150 nan 0.000 0.491 159 A N 1.865 124.642 122.820 -0.073 0.000 2.592 159 A HA 0.392 4.712 4.320 -0.000 0.000 0.250 159 A C 1.746 179.322 177.584 -0.014 0.000 1.017 159 A CA 1.199 53.182 52.037 -0.090 0.000 0.794 159 A CB -1.021 17.839 19.000 -0.234 0.000 0.917 159 A HN 2.806 nan 8.150 nan 0.000 0.515 160 G N 2.158 110.946 108.800 -0.020 0.000 2.184 160 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 160 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 160 G C 0.637 175.540 174.900 0.005 0.000 0.975 160 G CA 1.330 46.431 45.100 0.001 0.000 0.642 160 G HN 2.143 nan 8.290 nan 0.000 0.536 161 T N -1.383 113.173 114.554 0.004 0.000 2.770 161 T HA 0.775 5.125 4.350 -0.000 0.000 0.281 161 T C 0.304 175.020 174.700 0.026 0.000 0.981 161 T CA 0.729 62.841 62.100 0.020 0.000 0.955 161 T CB 1.921 70.805 68.868 0.027 0.000 1.060 161 T HN 2.067 nan 8.240 nan 0.000 0.531 162 S N -1.477 114.249 115.700 0.042 0.000 2.683 162 S HA 0.625 5.095 4.470 -0.000 0.000 0.278 162 S C -1.248 173.383 174.600 0.051 0.000 1.059 162 S CA -0.799 57.437 58.200 0.061 0.000 0.847 162 S CB 0.593 63.825 63.200 0.052 0.000 1.078 162 S HN 1.695 nan 8.310 nan 0.000 0.456 163 A N 0.870 123.723 122.820 0.055 0.000 2.413 163 A HA 0.880 5.200 4.320 -0.000 0.000 0.307 163 A C -0.888 176.718 177.584 0.037 0.000 1.087 163 A CA -0.698 51.363 52.037 0.039 0.000 0.750 163 A CB 2.021 21.041 19.000 0.034 0.000 1.296 163 A HN 0.907 nan 8.150 nan 0.000 0.423 164 Q N 1.419 121.237 119.800 0.029 0.000 2.353 164 Q HA 0.486 4.826 4.340 -0.000 0.000 0.268 164 Q C -1.142 174.870 176.000 0.020 0.000 1.045 164 Q CA -0.821 54.997 55.803 0.026 0.000 0.811 164 Q CB 1.280 30.032 28.738 0.025 0.000 1.305 164 Q HN 0.677 nan 8.270 nan 0.000 0.447 165 I N 3.967 124.546 120.570 0.016 0.000 2.505 165 I HA -0.051 4.118 4.170 -0.000 0.000 0.287 165 I C 0.706 176.831 176.117 0.013 0.000 1.104 165 I CA 0.596 61.902 61.300 0.010 0.000 1.387 165 I CB 0.968 38.969 38.000 0.003 0.000 1.404 165 I HN 0.806 nan 8.210 nan 0.000 0.528 166 Q N 4.193 124.002 119.800 0.015 0.000 2.376 166 Q HA 0.297 4.636 4.340 -0.000 0.000 0.206 166 Q C 0.575 176.584 176.000 0.015 0.000 0.921 166 Q CA 0.349 56.162 55.803 0.016 0.000 0.911 166 Q CB 0.826 29.575 28.738 0.019 0.000 1.032 166 Q HN 0.943 nan 8.270 nan 0.000 0.510 167 G N -0.909 107.899 108.800 0.015 0.000 2.328 167 G HA2 0.280 4.240 3.960 -0.000 0.000 0.299 167 G HA3 0.280 4.240 3.960 -0.000 0.000 0.299 167 G C -1.384 173.526 174.900 0.015 0.000 1.435 167 G CA -1.074 44.035 45.100 0.014 0.000 0.865 167 G HN -0.103 nan 8.290 nan 0.000 0.601 168 R N -0.084 120.424 120.500 0.013 0.000 2.606 168 R HA 0.833 5.173 4.340 -0.000 0.000 0.249 168 R C -0.341 175.975 176.300 0.028 0.000 1.127 168 R CA -0.735 55.373 56.100 0.012 0.000 1.133 168 R CB 1.112 31.413 30.300 0.000 0.000 1.243 168 R HN 0.745 nan 8.270 nan 0.000 0.558 169 E N -0.637 119.585 120.200 0.038 0.000 2.619 169 E HA 0.206 4.556 4.350 -0.000 0.000 0.320 169 E C -0.305 176.346 176.600 0.085 0.000 1.085 169 E CA 0.419 56.853 56.400 0.057 0.000 0.638 169 E CB -0.203 29.536 29.700 0.066 0.000 1.315 169 E HN 0.865 nan 8.360 nan 0.000 0.407 170 G N 3.630 112.461 108.800 0.053 0.000 2.514 170 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.265 170 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.265 170 G C 0.349 175.242 174.900 -0.012 0.000 1.150 170 G CA 0.257 45.390 45.100 0.055 0.000 0.959 170 G HN 0.557 nan 8.290 nan 0.000 0.556 171 D N 0.302 120.683 120.400 -0.031 0.000 2.340 171 D HA 0.184 4.824 4.640 -0.000 0.000 0.220 171 D C 0.150 176.087 176.300 -0.606 0.000 1.039 171 D CA 0.787 54.602 54.000 -0.308 0.000 0.866 171 D CB 0.233 40.865 40.800 -0.280 0.000 0.913 171 D HN 0.292 nan 8.370 nan 0.000 0.523 172 Y N 0.226 120.424 120.300 -0.170 0.000 2.377 172 Y HA 0.323 4.873 4.550 -0.000 0.000 0.339 172 Y C 0.070 175.913 175.900 -0.095 0.000 1.011 172 Y CA -0.950 57.071 58.100 -0.131 0.000 1.093 172 Y CB 2.243 40.696 38.460 -0.012 0.000 1.201 172 Y HN -0.339 nan 8.280 nan 0.000 0.455 173 V N 5.923 125.854 119.914 0.028 0.000 2.378 173 V HA 0.480 4.600 4.120 -0.000 0.000 0.288 173 V C -0.430 175.694 176.094 0.049 0.000 1.016 173 V CA -0.794 61.513 62.300 0.010 0.000 0.840 173 V CB 0.420 32.207 31.823 -0.060 0.000 0.994 173 V HN 0.698 nan 8.190 nan 0.000 0.431 174 I N 7.591 128.193 120.570 0.053 0.000 2.587 174 I HA 0.151 4.320 4.170 -0.000 0.000 0.284 174 I C -0.008 176.130 176.117 0.034 0.000 1.134 174 I CA 0.592 61.923 61.300 0.051 0.000 1.410 174 I CB 0.368 38.393 38.000 0.043 0.000 1.392 174 I HN 0.450 nan 8.210 nan 0.000 0.545 175 L N 6.866 128.111 121.223 0.037 0.000 2.342 175 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 175 L C 0.061 176.948 176.870 0.028 0.000 1.008 175 L CA -0.872 53.985 54.840 0.028 0.000 0.818 175 L CB 2.011 44.085 42.059 0.025 0.000 1.296 175 L HN 0.549 nan 8.230 nan 0.000 0.427 176 R N 3.026 123.541 120.500 0.025 0.000 2.239 176 R HA 0.516 4.856 4.340 -0.000 0.000 0.332 176 R C -1.015 175.300 176.300 0.025 0.000 0.988 176 R CA -0.496 55.618 56.100 0.024 0.000 0.859 176 R CB 0.471 30.784 30.300 0.022 0.000 1.148 176 R HN 0.536 nan 8.270 nan 0.000 0.482 177 L N 6.276 127.514 121.223 0.025 0.000 2.464 177 L HA 0.251 4.590 4.340 -0.000 0.000 0.264 177 L C -1.307 175.578 176.870 0.024 0.000 1.199 177 L CA -1.936 52.919 54.840 0.024 0.000 0.818 177 L CB 0.586 42.659 42.059 0.023 0.000 1.102 177 L HN 0.518 nan 8.230 nan 0.000 0.473 178 P HA -0.205 nan 4.420 nan 0.000 0.218 178 P C 1.303 178.618 177.300 0.025 0.000 1.146 178 P CA 1.506 64.622 63.100 0.027 0.000 0.820 178 P CB 0.130 31.847 31.700 0.027 0.000 0.778 179 S N -2.830 112.884 115.700 0.024 0.000 2.528 179 S HA 0.246 4.715 4.470 -0.000 0.000 0.219 179 S C 1.686 176.298 174.600 0.021 0.000 0.985 179 S CA 0.609 58.823 58.200 0.023 0.000 0.914 179 S CB -0.785 62.428 63.200 0.022 0.000 0.776 179 S HN 0.285 nan 8.310 nan 0.000 0.526 180 G N 0.970 109.783 108.800 0.021 0.000 2.179 180 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 180 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 180 G C -0.209 174.703 174.900 0.019 0.000 0.990 180 G CA 0.070 45.182 45.100 0.019 0.000 0.646 180 G HN 0.699 nan 8.290 nan 0.000 0.517 181 E N 0.362 120.575 120.200 0.021 0.000 2.360 181 E HA 0.433 4.783 4.350 -0.000 0.000 0.269 181 E C 0.112 176.727 176.600 0.024 0.000 1.022 181 E CA -0.552 55.861 56.400 0.021 0.000 0.887 181 E CB 0.285 29.999 29.700 0.023 0.000 0.990 181 E HN 0.302 nan 8.360 nan 0.000 0.426 182 L N 5.723 126.960 121.223 0.024 0.000 2.268 182 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 182 L C 0.248 177.141 176.870 0.037 0.000 1.064 182 L CA -0.159 54.698 54.840 0.028 0.000 0.824 182 L CB 0.627 42.700 42.059 0.022 0.000 1.202 182 L HN 0.489 nan 8.230 nan 0.000 0.433 183 R N 3.670 124.197 120.500 0.045 0.000 2.670 183 R HA 0.429 4.769 4.340 -0.000 0.000 0.289 183 R C -0.866 175.480 176.300 0.077 0.000 0.965 183 R CA -0.825 55.313 56.100 0.064 0.000 0.899 183 R CB 1.556 31.891 30.300 0.057 0.000 1.173 183 R HN 0.397 nan 8.270 nan 0.000 0.456 184 K N 2.569 123.034 120.400 0.109 0.000 2.258 184 K HA 0.319 4.639 4.320 -0.000 0.000 0.284 184 K C -0.981 175.722 176.600 0.172 0.000 1.051 184 K CA -0.505 55.865 56.287 0.139 0.000 0.923 184 K CB 1.787 34.359 32.500 0.119 0.000 1.046 184 K HN 0.227 nan 8.250 nan 0.000 0.474 185 V N 2.684 122.736 119.914 0.231 0.000 2.588 185 V HA 0.083 4.203 4.120 -0.000 0.000 0.304 185 V C -0.272 175.896 176.094 0.123 0.000 1.042 185 V CA -1.016 61.390 62.300 0.177 0.000 0.877 185 V CB 1.402 33.258 31.823 0.055 0.000 0.996 185 V HN 0.786 nan 8.190 nan 0.000 0.425 186 H N 2.603 121.566 119.070 -0.179 0.000 3.038 186 H HA 0.143 4.698 4.556 -0.000 0.000 0.338 186 H C 1.378 176.470 175.328 -0.393 0.000 1.041 186 H CA 1.393 57.032 56.048 -0.681 0.000 1.394 186 H CB 1.359 30.773 29.762 -0.581 0.000 1.357 186 H HN 0.774 nan 8.280 nan 0.000 0.600 187 G N 3.492 111.740 108.800 -0.920 0.000 2.422 187 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 187 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 187 G C 1.148 175.797 174.900 -0.417 0.000 1.146 187 G CA 0.330 45.089 45.100 -0.568 0.000 0.769 187 G HN 0.669 nan 8.290 nan 0.000 0.547 188 E N -0.261 119.809 120.200 -0.216 0.000 2.516 188 E HA 0.001 4.351 4.350 -0.000 0.000 0.199 188 E C 0.341 176.913 176.600 -0.046 0.000 1.069 188 E CA -0.104 56.242 56.400 -0.091 0.000 0.876 188 E CB -0.322 29.417 29.700 0.066 0.000 0.843 188 E HN 0.223 nan 8.360 nan 0.000 0.530 189 C N 1.847 121.127 119.300 -0.033 0.000 2.566 189 C HA 0.143 4.603 4.460 -0.000 0.000 0.393 189 C C 0.764 175.770 174.990 0.027 0.000 1.309 189 C CA -0.724 58.308 59.018 0.025 0.000 1.801 189 C CB -1.399 26.348 27.740 0.011 0.000 2.493 189 C HN 0.207 nan 8.230 nan 0.000 0.575 190 Y N 1.534 121.862 120.300 0.047 0.000 2.335 190 Y HA 0.408 4.958 4.550 -0.000 0.000 0.348 190 Y C 0.718 176.637 175.900 0.032 0.000 1.280 190 Y CA 0.835 58.983 58.100 0.080 0.000 1.504 190 Y CB 0.501 39.103 38.460 0.235 0.000 1.366 190 Y HN 0.791 nan 8.280 nan 0.000 0.621 191 A N 1.065 123.962 122.820 0.127 0.000 2.534 191 A HA 0.380 4.700 4.320 -0.000 0.000 0.300 191 A C -0.868 176.694 177.584 -0.038 0.000 1.054 191 A CA -0.521 51.526 52.037 0.018 0.000 0.858 191 A CB 0.419 19.403 19.000 -0.027 0.000 1.333 191 A HN 0.587 nan 8.150 nan 0.000 0.391 192 T N 1.582 116.035 114.554 -0.169 0.000 2.817 192 T HA 0.470 4.820 4.350 -0.000 0.000 0.293 192 T C 0.307 174.853 174.700 -0.257 0.000 0.964 192 T CA 0.230 62.196 62.100 -0.224 0.000 1.085 192 T CB 0.509 69.205 68.868 -0.287 0.000 0.921 192 T HN 1.911 nan 8.240 nan 0.000 0.502 193 V N 5.947 125.840 119.914 -0.034 0.000 2.763 193 V HA 0.599 4.718 4.120 -0.000 0.000 0.306 193 V C 0.816 177.025 176.094 0.192 0.000 1.059 193 V CA 1.571 63.910 62.300 0.065 0.000 1.138 193 V CB -0.311 31.546 31.823 0.056 0.000 0.940 193 V HN 1.585 nan 8.190 nan 0.000 0.489 194 G N 3.799 112.721 108.800 0.204 0.000 2.462 194 G HA2 0.473 4.433 3.960 -0.000 0.000 0.685 194 G HA3 0.473 4.433 3.960 -0.000 0.000 0.685 194 G C -0.494 174.535 174.900 0.216 0.000 1.295 194 G CA -0.233 44.977 45.100 0.184 0.000 0.941 194 G HN 2.020 nan 8.290 nan 0.000 0.554 195 A N -1.217 121.622 122.820 0.031 0.000 2.313 195 A HA 0.892 5.212 4.320 -0.000 0.000 0.323 195 A C 1.554 178.971 177.584 -0.278 0.000 1.133 195 A CA 0.443 52.452 52.037 -0.046 0.000 0.847 195 A CB 1.353 20.345 19.000 -0.013 0.000 1.308 195 A HN 1.843 nan 8.150 nan 0.000 0.475 196 V N 0.788 120.540 119.914 -0.270 0.000 2.231 196 V HA 0.191 4.310 4.120 -0.000 0.000 0.248 196 V C 1.488 177.463 176.094 -0.199 0.000 1.054 196 V CA 2.171 64.283 62.300 -0.314 0.000 1.015 196 V CB -1.727 30.008 31.823 -0.147 0.000 0.638 196 V HN 2.157 nan 8.190 nan 0.000 0.444 197 G N -1.147 107.591 108.800 -0.104 0.000 2.459 197 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.685 197 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.685 197 G C -0.020 174.862 174.900 -0.029 0.000 1.303 197 G CA 0.010 45.073 45.100 -0.061 0.000 0.907 197 G HN 0.960 nan 8.290 nan 0.000 0.632 198 N N -1.408 117.294 118.700 0.004 0.000 2.725 198 N HA -0.096 4.644 4.740 -0.000 0.000 0.251 198 N C 1.236 176.780 175.510 0.057 0.000 1.031 198 N CA 1.148 54.221 53.050 0.039 0.000 0.720 198 N CB -0.909 37.597 38.487 0.032 0.000 0.930 198 N HN 2.045 nan 8.380 nan 0.000 0.543 199 A N -0.346 122.502 122.820 0.047 0.000 2.259 199 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 199 A C 1.362 178.995 177.584 0.082 0.000 1.201 199 A CA 0.767 52.841 52.037 0.062 0.000 0.824 199 A CB 0.080 19.101 19.000 0.035 0.000 0.838 199 A HN 0.555 nan 8.150 nan 0.000 0.485 200 D N -1.281 119.171 120.400 0.086 0.000 2.317 200 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 200 D C 1.547 177.907 176.300 0.101 0.000 0.966 200 D CA 0.632 54.675 54.000 0.071 0.000 0.876 200 D CB -0.174 40.657 40.800 0.052 0.000 0.927 200 D HN 0.622 nan 8.370 nan 0.000 0.519 201 H N 2.041 121.132 119.070 0.036 0.000 2.266 201 H HA -0.266 4.290 4.556 -0.000 0.000 0.286 201 H C 1.810 177.163 175.328 0.042 0.000 1.102 201 H CA 2.744 58.821 56.048 0.048 0.000 1.182 201 H CB -0.075 29.717 29.762 0.049 0.000 1.345 201 H HN 0.151 nan 8.280 nan 0.000 0.485 202 K N -0.499 119.895 120.400 -0.009 0.000 2.286 202 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 202 K C 1.165 177.719 176.600 -0.077 0.000 1.045 202 K CA 1.699 57.937 56.287 -0.082 0.000 0.935 202 K CB -0.111 32.393 32.500 0.006 0.000 0.737 202 K HN 0.318 nan 8.250 nan 0.000 0.460 203 N N 1.685 120.362 118.700 -0.039 0.000 2.515 203 N HA 0.064 4.804 4.740 -0.000 0.000 0.191 203 N C 0.400 175.892 175.510 -0.030 0.000 1.182 203 N CA 0.406 53.441 53.050 -0.025 0.000 0.879 203 N CB -0.168 38.318 38.487 -0.002 0.000 0.984 203 N HN 0.512 nan 8.380 nan 0.000 0.453 204 I N -1.798 118.732 120.570 -0.067 0.000 2.353 204 I HA 0.326 4.495 4.170 -0.000 0.000 0.293 204 I C -0.206 175.892 176.117 -0.032 0.000 0.992 204 I CA -0.964 60.316 61.300 -0.033 0.000 1.268 204 I CB 1.207 39.194 38.000 -0.021 0.000 1.387 204 I HN -0.394 nan 8.210 nan 0.000 0.478 205 V N 7.359 127.278 119.914 0.008 0.000 2.353 205 V HA 0.131 4.250 4.120 -0.000 0.000 0.264 205 V C 1.321 177.421 176.094 0.009 0.000 1.049 205 V CA -0.379 61.925 62.300 0.006 0.000 0.896 205 V CB 0.778 32.625 31.823 0.041 0.000 1.025 205 V HN 0.838 nan 8.190 nan 0.000 0.475 206 L N 3.808 125.018 121.223 -0.022 0.000 2.010 206 L HA -0.197 4.143 4.340 -0.000 0.000 0.219 206 L C 2.214 179.046 176.870 -0.063 0.000 1.077 206 L CA 2.337 57.151 54.840 -0.042 0.000 0.773 206 L CB -0.514 41.505 42.059 -0.067 0.000 0.892 206 L HN 0.988 nan 8.230 nan 0.000 0.436 207 G N -0.785 107.990 108.800 -0.042 0.000 2.399 207 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 207 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 207 G C 0.338 175.204 174.900 -0.056 0.000 1.096 207 G CA 0.393 45.479 45.100 -0.024 0.000 0.650 207 G HN 0.473 nan 8.290 nan 0.000 0.512 208 K N -0.941 119.376 120.400 -0.138 0.000 2.318 208 K HA 0.871 5.191 4.320 -0.000 0.000 0.265 208 K C 1.223 177.716 176.600 -0.178 0.000 1.055 208 K CA -0.091 56.108 56.287 -0.147 0.000 0.896 208 K CB 1.021 33.409 32.500 -0.186 0.000 1.479 208 K HN 0.760 nan 8.250 nan 0.000 0.449 209 A N 0.990 123.717 122.820 -0.156 0.000 1.854 209 A HA 0.106 4.426 4.320 -0.000 0.000 0.214 209 A C 1.298 178.753 177.584 -0.214 0.000 1.192 209 A CA 1.679 53.630 52.037 -0.143 0.000 0.611 209 A CB -1.337 17.606 19.000 -0.096 0.000 0.832 209 A HN 0.750 nan 8.150 nan 0.000 0.442 210 G N -2.985 105.646 108.800 -0.282 0.000 2.590 210 G HA2 0.286 4.246 3.960 -0.000 0.000 0.276 210 G HA3 0.286 4.246 3.960 -0.000 0.000 0.276 210 G C 0.655 175.062 174.900 -0.823 0.000 1.337 210 G CA 0.836 45.660 45.100 -0.460 0.000 1.030 210 G HN 0.813 nan 8.290 nan 0.000 0.534 211 R N -2.328 117.147 120.500 -1.709 0.000 1.242 211 R HA -0.275 4.065 4.340 -0.000 0.000 0.031 211 R C 2.230 178.281 176.300 -0.414 0.000 0.958 211 R CA 2.700 57.990 56.100 -1.350 0.000 1.982 211 R CB -1.821 27.915 30.300 -0.939 0.000 0.179 211 R HN 0.591 nan 8.270 nan 0.000 0.729 212 S N -0.478 115.035 115.700 -0.312 0.000 2.399 212 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 212 S C 1.569 176.133 174.600 -0.059 0.000 1.022 212 S CA 1.333 59.460 58.200 -0.121 0.000 0.983 212 S CB -0.127 63.007 63.200 -0.110 0.000 0.803 212 S HN 0.394 nan 8.310 nan 0.000 0.480 213 R N 0.333 120.757 120.500 -0.127 0.000 2.062 213 R HA 0.043 4.382 4.340 -0.000 0.000 0.226 213 R C 1.977 178.378 176.300 0.168 0.000 1.125 213 R CA 0.997 57.102 56.100 0.008 0.000 0.966 213 R CB -1.171 29.127 30.300 -0.004 0.000 0.861 213 R HN 0.532 nan 8.270 nan 0.000 0.433 214 W N 1.345 122.692 121.300 0.077 0.000 2.331 214 W HA -0.086 4.574 4.660 0.000 0.000 0.291 214 W C 1.576 178.168 176.519 0.122 0.000 1.214 214 W CA 0.546 57.954 57.345 0.105 0.000 1.228 214 W CB -0.852 28.675 29.460 0.111 0.000 1.135 214 W HN 0.024 nan 8.180 nan 0.000 0.537 215 L N 0.383 121.788 121.223 0.302 0.000 2.645 215 L HA 0.286 4.626 4.340 -0.000 0.000 0.234 215 L C 1.691 178.669 176.870 0.179 0.000 1.165 215 L CA 0.558 55.535 54.840 0.228 0.000 0.944 215 L CB -1.136 41.032 42.059 0.181 0.000 1.149 215 L HN 0.185 nan 8.230 nan 0.000 0.446 216 G N 0.951 109.860 108.800 0.181 0.000 2.153 216 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.252 216 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.252 216 G C 0.295 175.273 174.900 0.130 0.000 0.994 216 G CA -0.144 45.044 45.100 0.147 0.000 0.698 216 G HN 0.465 nan 8.290 nan 0.000 0.521 217 R N 0.710 121.281 120.500 0.119 0.000 2.215 217 R HA 0.344 4.684 4.340 -0.000 0.000 0.337 217 R C 0.511 176.877 176.300 0.110 0.000 1.010 217 R CA -0.824 55.348 56.100 0.119 0.000 0.871 217 R CB 0.769 31.128 30.300 0.099 0.000 1.134 217 R HN 0.128 nan 8.270 nan 0.000 0.477 218 R N 3.333 123.925 120.500 0.154 0.000 2.594 218 R HA 0.160 4.500 4.340 -0.000 0.000 0.272 218 R C -2.038 174.347 176.300 0.142 0.000 1.074 218 R CA -1.889 54.305 56.100 0.157 0.000 1.105 218 R CB 0.172 30.595 30.300 0.205 0.000 1.008 218 R HN 0.425 nan 8.270 nan 0.000 0.472 219 P HA -0.075 nan 4.420 nan 0.000 0.262 219 P C -0.693 176.465 177.300 -0.235 0.000 1.182 219 P CA 0.491 63.571 63.100 -0.032 0.000 0.761 219 P CB 0.245 31.938 31.700 -0.013 0.000 0.795 220 H N 2.454 121.164 119.070 -0.599 0.000 2.604 220 H HA 0.404 4.959 4.556 -0.000 0.000 0.306 220 H C -0.494 174.402 175.328 -0.721 0.000 1.075 220 H CA -0.915 54.345 56.048 -1.314 0.000 1.357 220 H CB 0.975 30.238 29.762 -0.832 0.000 1.426 220 H HN 0.222 nan 8.280 nan 0.000 0.470 221 V N 6.663 126.277 119.914 -0.500 0.000 2.427 221 V HA 0.398 4.518 4.120 -0.000 0.000 0.286 221 V C -0.167 175.936 176.094 0.015 0.000 1.034 221 V CA -0.770 61.473 62.300 -0.096 0.000 0.893 221 V CB 0.947 32.757 31.823 -0.022 0.000 0.982 221 V HN 0.894 nan 8.190 nan 0.000 0.452 222 R N 4.361 124.861 120.500 -0.001 0.000 2.679 222 R HA 0.261 4.601 4.340 -0.000 0.000 0.268 222 R C 1.520 177.724 176.300 -0.159 0.000 1.044 222 R CA 0.487 56.564 56.100 -0.038 0.000 1.105 222 R CB 0.410 30.675 30.300 -0.058 0.000 0.989 222 R HN 0.949 nan 8.270 nan 0.000 0.447 223 G N 1.030 109.617 108.800 -0.356 0.000 2.421 223 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 223 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 223 G C 1.330 175.958 174.900 -0.453 0.000 1.143 223 G CA 0.622 45.164 45.100 -0.930 0.000 0.784 223 G HN 0.667 nan 8.290 nan 0.000 0.541 224 A N 0.779 123.486 122.820 -0.188 0.000 2.076 224 A HA 0.344 4.664 4.320 -0.000 0.000 0.220 224 A C 2.322 179.858 177.584 -0.081 0.000 1.160 224 A CA 1.826 53.816 52.037 -0.079 0.000 0.653 224 A CB -0.291 18.671 19.000 -0.064 0.000 0.801 224 A HN 0.769 nan 8.150 nan 0.000 0.455 225 A N -1.284 121.478 122.820 -0.097 0.000 2.462 225 A HA 0.609 4.929 4.320 -0.000 0.000 0.261 225 A C 0.715 178.261 177.584 -0.063 0.000 1.323 225 A CA -0.225 51.772 52.037 -0.067 0.000 0.913 225 A CB -0.303 18.663 19.000 -0.057 0.000 1.028 225 A HN 0.505 nan 8.150 nan 0.000 0.511 226 M N -1.296 118.256 119.600 -0.079 0.000 2.739 226 M HA 0.379 4.858 4.480 -0.000 0.000 0.284 226 M C -0.636 175.645 176.300 -0.031 0.000 1.103 226 M CA -0.823 54.444 55.300 -0.055 0.000 0.809 226 M CB 0.949 33.508 32.600 -0.069 0.000 1.708 226 M HN 0.204 nan 8.290 nan 0.000 0.481 227 N N -0.463 118.227 118.700 -0.016 0.000 2.471 227 N HA 0.380 5.120 4.740 -0.000 0.000 0.288 227 N C -2.318 173.195 175.510 0.005 0.000 1.220 227 N CA -1.315 51.732 53.050 -0.005 0.000 0.893 227 N CB 0.628 39.111 38.487 -0.006 0.000 1.256 227 N HN 0.215 nan 8.380 nan 0.000 0.534 228 P HA -0.184 nan 4.420 nan 0.000 0.216 228 P C 0.978 178.276 177.300 -0.003 0.000 1.150 228 P CA 1.102 64.207 63.100 0.008 0.000 0.843 228 P CB 0.139 31.843 31.700 0.006 0.000 0.787 229 V N -1.504 118.406 119.914 -0.007 0.000 2.759 229 V HA -0.162 3.957 4.120 -0.000 0.000 0.256 229 V C 1.492 177.571 176.094 -0.025 0.000 1.080 229 V CA 1.904 64.196 62.300 -0.015 0.000 1.101 229 V CB -1.244 30.572 31.823 -0.011 0.000 0.698 229 V HN 0.127 nan 8.190 nan 0.000 0.477 230 D N -1.466 118.924 120.400 -0.017 0.000 2.366 230 D HA 0.137 4.776 4.640 -0.000 0.000 0.205 230 D C 0.571 176.864 176.300 -0.011 0.000 1.022 230 D CA 0.650 54.635 54.000 -0.024 0.000 0.868 230 D CB 0.433 41.225 40.800 -0.013 0.000 0.953 230 D HN 0.587 nan 8.370 nan 0.000 0.514 231 H N -0.882 118.095 119.070 -0.154 0.000 2.988 231 H HA 0.038 4.594 4.556 -0.000 0.000 0.284 231 H C -2.319 172.906 175.328 -0.172 0.000 1.284 231 H CA -0.664 55.249 56.048 -0.225 0.000 1.431 231 H CB 1.734 31.357 29.762 -0.233 0.000 1.954 231 H HN -0.326 nan 8.280 nan 0.000 0.509 232 P HA -0.115 nan 4.420 nan 0.000 0.216 232 P C 0.928 178.378 177.300 0.249 0.000 1.150 232 P CA 1.521 64.617 63.100 -0.006 0.000 0.837 232 P CB 0.185 31.780 31.700 -0.174 0.000 0.786 233 H N -0.617 118.672 119.070 0.365 0.000 2.495 233 H HA 0.116 4.672 4.556 -0.000 0.000 0.287 233 H C 1.512 176.836 175.328 -0.006 0.000 1.033 233 H CA -0.354 55.747 56.048 0.088 0.000 1.307 233 H CB -0.229 29.511 29.762 -0.038 0.000 1.401 233 H HN 0.177 nan 8.280 nan 0.000 0.555 234 G N 0.201 109.071 108.800 0.117 0.000 2.690 234 G HA2 0.307 4.266 3.960 -0.000 0.000 0.239 234 G HA3 0.307 4.266 3.960 -0.000 0.000 0.239 234 G C 0.588 175.506 174.900 0.030 0.000 1.233 234 G CA 0.268 45.385 45.100 0.029 0.000 0.847 234 G HN 0.607 nan 8.290 nan 0.000 0.588 235 G N -1.062 107.742 108.800 0.007 0.000 2.508 235 G HA2 0.505 4.465 3.960 -0.000 0.000 0.220 235 G HA3 0.505 4.465 3.960 -0.000 0.000 0.220 235 G C 0.699 175.598 174.900 -0.001 0.000 1.287 235 G CA 0.581 45.684 45.100 0.005 0.000 0.916 235 G HN 2.927 nan 8.290 nan 0.000 0.574 236 G N -1.057 107.742 108.800 -0.001 0.000 3.138 236 G HA2 0.262 4.221 3.960 -0.000 0.000 0.685 236 G HA3 0.262 4.221 3.960 -0.000 0.000 0.685 236 G C -0.180 174.714 174.900 -0.009 0.000 0.995 236 G CA 0.690 45.787 45.100 -0.006 0.000 0.849 236 G HN 1.219 nan 8.290 nan 0.000 0.537 237 E N 1.244 121.438 120.200 -0.009 0.000 2.161 237 E HA 0.421 4.771 4.350 -0.000 0.000 0.263 237 E C 1.206 177.798 176.600 -0.013 0.000 1.185 237 E CA 1.171 57.565 56.400 -0.010 0.000 0.938 237 E CB 0.277 29.972 29.700 -0.008 0.000 1.023 237 E HN 2.057 nan 8.360 nan 0.000 0.433 238 G N 4.157 112.949 108.800 -0.014 0.000 2.675 238 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.196 238 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.196 238 G C -0.008 174.880 174.900 -0.020 0.000 0.679 238 G CA 0.584 45.674 45.100 -0.017 0.000 0.886 238 G HN 0.686 nan 8.290 nan 0.000 0.320 239 R N -0.585 119.900 120.500 -0.024 0.000 1.391 239 R HA 0.201 4.541 4.340 -0.000 0.000 0.397 239 R C 0.300 176.581 176.300 -0.031 0.000 1.327 239 R CA 2.319 58.401 56.100 -0.029 0.000 1.288 239 R CB -0.987 29.296 30.300 -0.028 0.000 3.628 239 R HN 2.526 nan 8.270 nan 0.000 0.479 240 A N 5.192 127.988 122.820 -0.039 0.000 2.588 240 A HA 0.795 5.114 4.320 -0.000 0.000 0.290 240 A C -2.517 175.030 177.584 -0.062 0.000 1.136 240 A CA -0.540 51.472 52.037 -0.042 0.000 0.681 240 A CB 1.564 20.543 19.000 -0.034 0.000 1.282 240 A HN 0.607 nan 8.150 nan 0.000 0.421 241 P HA 0.482 nan 4.420 nan 0.000 0.207 241 P C 0.229 177.455 177.300 -0.123 0.000 1.873 241 P CA -0.382 62.665 63.100 -0.088 0.000 1.100 241 P CB 0.655 32.318 31.700 -0.062 0.000 1.831 242 R N 1.410 121.791 120.500 -0.198 0.000 3.692 242 R HA -0.247 4.093 4.340 -0.000 0.000 0.302 242 R C 1.250 177.489 176.300 -0.101 0.000 0.595 242 R CA 2.799 58.721 56.100 -0.296 0.000 1.154 242 R CB -2.213 27.864 30.300 -0.372 0.000 0.832 242 R HN 0.624 nan 8.270 nan 0.000 0.575 243 G N -0.362 108.394 108.800 -0.073 0.000 2.207 243 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.193 243 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.193 243 G C -0.692 174.206 174.900 -0.003 0.000 1.050 243 G CA 0.127 45.213 45.100 -0.023 0.000 0.780 243 G HN 0.509 nan 8.290 nan 0.000 0.504 244 R N -0.362 120.131 120.500 -0.012 0.000 1.282 244 R HA -0.093 4.247 4.340 -0.000 0.000 0.415 244 R C -3.066 173.258 176.300 0.041 0.000 1.333 244 R CA 0.987 57.094 56.100 0.011 0.000 1.160 244 R CB -0.618 29.689 30.300 0.011 0.000 3.395 244 R HN 0.386 nan 8.270 nan 0.000 0.494 245 P HA 0.387 nan 4.420 nan 0.000 0.319 245 P C -2.752 174.619 177.300 0.119 0.000 1.523 245 P CA -1.899 61.237 63.100 0.061 0.000 1.207 245 P CB 1.943 33.678 31.700 0.059 0.000 1.493 246 P HA 0.062 nan 4.420 nan 0.000 0.255 246 P C -0.602 176.845 177.300 0.244 0.000 1.123 246 P CA 1.308 64.548 63.100 0.234 0.000 0.766 246 P CB -0.278 31.505 31.700 0.137 0.000 0.705 247 A N 2.927 125.910 122.820 0.273 0.000 2.527 247 A HA 0.737 5.057 4.320 -0.000 0.000 0.293 247 A C 0.024 177.338 177.584 -0.451 0.000 1.117 247 A CA -0.329 51.650 52.037 -0.097 0.000 0.723 247 A CB 1.385 20.311 19.000 -0.123 0.000 1.313 247 A HN 0.450 nan 8.150 nan 0.000 0.411 248 S N 0.516 115.779 115.700 -0.729 0.000 2.693 248 S HA 0.572 5.041 4.470 -0.000 0.000 0.276 248 S C -1.687 172.206 174.600 -1.179 0.000 1.192 248 S CA -0.818 56.781 58.200 -1.000 0.000 0.994 248 S CB 1.056 63.228 63.200 -1.714 0.000 1.012 248 S HN 0.506 nan 8.310 nan 0.000 0.550 249 P HA -0.077 nan 4.420 nan 0.000 0.223 249 P C 0.453 177.075 177.300 -1.130 0.000 1.144 249 P CA 1.172 63.437 63.100 -1.393 0.000 0.783 249 P CB -0.035 30.920 31.700 -1.242 0.000 0.771 250 W N -0.948 120.039 121.300 -0.522 0.000 3.278 250 W HA 0.328 4.988 4.660 -0.000 0.000 0.308 250 W C 1.401 177.762 176.519 -0.264 0.000 1.253 250 W CA 0.759 57.929 57.345 -0.291 0.000 1.759 250 W CB -0.185 29.231 29.460 -0.074 0.000 1.093 250 W HN 0.200 nan 8.180 nan 0.000 0.648 251 G N 0.035 108.646 108.800 -0.316 0.000 2.391 251 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.204 251 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.204 251 G C 0.165 175.044 174.900 -0.035 0.000 1.012 251 G CA -0.207 44.808 45.100 -0.141 0.000 0.651 251 G HN 0.130 nan 8.290 nan 0.000 0.494 252 W N 2.412 123.752 121.300 0.066 0.000 2.150 252 W HA 0.665 5.324 4.660 -0.000 0.000 0.341 252 W C 0.302 176.854 176.519 0.055 0.000 1.276 252 W CA -0.610 56.772 57.345 0.063 0.000 1.238 252 W CB -0.035 29.474 29.460 0.082 0.000 1.128 252 W HN 0.248 nan 8.180 nan 0.000 0.581 253 Q N 1.073 121.098 119.800 0.376 0.000 2.392 253 Q HA 0.035 4.375 4.340 -0.000 0.000 0.262 253 Q C 0.525 176.768 176.000 0.404 0.000 1.003 253 Q CA 0.481 56.445 55.803 0.269 0.000 0.888 253 Q CB 0.998 29.851 28.738 0.192 0.000 1.260 253 Q HN 0.562 nan 8.270 nan 0.000 0.435 254 T N 0.785 115.512 114.554 0.289 0.000 3.200 254 T HA 0.101 4.451 4.350 -0.000 0.000 0.284 254 T C -0.398 174.432 174.700 0.216 0.000 1.009 254 T CA -0.173 62.128 62.100 0.335 0.000 0.907 254 T CB 0.225 69.258 68.868 0.275 0.000 1.120 254 T HN 0.207 nan 8.240 nan 0.000 0.534 255 K N 1.153 121.651 120.400 0.164 0.000 2.682 255 K HA 0.517 4.836 4.320 -0.000 0.000 0.189 255 K C 0.799 177.455 176.600 0.093 0.000 1.062 255 K CA 0.020 56.376 56.287 0.114 0.000 0.997 255 K CB 0.631 33.185 32.500 0.089 0.000 1.405 255 K HN 0.336 nan 8.250 nan 0.000 0.588 256 G N 0.566 109.421 108.800 0.090 0.000 2.253 256 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 256 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 256 G C -0.089 174.846 174.900 0.059 0.000 0.997 256 G CA -0.596 44.543 45.100 0.065 0.000 0.640 256 G HN 0.398 nan 8.290 nan 0.000 0.496 257 L N 2.384 123.653 121.223 0.077 0.000 2.565 257 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 257 L C 0.799 177.682 176.870 0.022 0.000 1.137 257 L CA 0.622 55.496 54.840 0.058 0.000 0.915 257 L CB -0.232 41.883 42.059 0.093 0.000 1.232 257 L HN 0.273 nan 8.230 nan 0.000 0.473 258 K N 2.649 123.053 120.400 0.006 0.000 2.414 258 K HA -0.010 4.310 4.320 -0.000 0.000 0.272 258 K C 0.911 177.483 176.600 -0.047 0.000 0.993 258 K CA 0.336 56.615 56.287 -0.015 0.000 0.964 258 K CB 0.845 33.340 32.500 -0.010 0.000 0.925 258 K HN 0.634 nan 8.250 nan 0.000 0.487 259 T N 1.290 115.804 114.554 -0.068 0.000 2.954 259 T HA 0.041 4.391 4.350 -0.000 0.000 0.252 259 T C -0.200 174.445 174.700 -0.091 0.000 0.983 259 T CA -0.214 61.819 62.100 -0.112 0.000 0.941 259 T CB 0.225 68.985 68.868 -0.180 0.000 1.141 259 T HN 0.644 nan 8.240 nan 0.000 0.500 260 R N 2.415 122.879 120.500 -0.060 0.000 2.640 260 R HA 0.178 4.518 4.340 -0.000 0.000 0.270 260 R C 0.004 176.278 176.300 -0.044 0.000 1.024 260 R CA 0.027 56.099 56.100 -0.047 0.000 1.085 260 R CB 0.026 30.310 30.300 -0.027 0.000 0.963 260 R HN 0.021 nan 8.270 nan 0.000 0.426 261 K N 3.298 123.674 120.400 -0.041 0.000 2.453 261 K HA -0.109 4.211 4.320 -0.000 0.000 0.280 261 K C 0.780 177.364 176.600 -0.027 0.000 1.045 261 K CA 0.294 56.559 56.287 -0.036 0.000 1.059 261 K CB 0.404 32.885 32.500 -0.032 0.000 0.901 261 K HN 0.748 nan 8.250 nan 0.000 0.475 262 R N 3.312 123.796 120.500 -0.028 0.000 2.094 262 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 262 R C 1.081 177.368 176.300 -0.022 0.000 1.137 262 R CA 1.949 58.035 56.100 -0.023 0.000 0.943 262 R CB 0.107 30.394 30.300 -0.022 0.000 0.850 262 R HN 0.564 nan 8.270 nan 0.000 0.433 263 R N 0.172 120.660 120.500 -0.021 0.000 2.427 263 R HA 0.105 4.445 4.340 -0.000 0.000 0.262 263 R C -0.167 176.123 176.300 -0.016 0.000 0.943 263 R CA -0.223 55.865 56.100 -0.020 0.000 1.081 263 R CB 0.401 30.690 30.300 -0.019 0.000 1.166 263 R HN 0.015 nan 8.270 nan 0.000 0.534 264 K N 2.840 123.233 120.400 -0.012 0.000 2.466 264 K HA -0.010 4.310 4.320 -0.000 0.000 0.278 264 K C -1.329 175.275 176.600 0.007 0.000 1.048 264 K CA -0.957 55.330 56.287 -0.001 0.000 1.088 264 K CB 0.758 33.260 32.500 0.002 0.000 0.884 264 K HN -0.088 nan 8.250 nan 0.000 0.478 265 P HA -0.187 nan 4.420 nan 0.000 0.215 265 P C 1.187 178.534 177.300 0.077 0.000 1.153 265 P CA 1.131 64.248 63.100 0.029 0.000 0.853 265 P CB 0.105 31.832 31.700 0.046 0.000 0.788 266 S N -0.627 115.143 115.700 0.116 0.000 2.461 266 S HA -0.117 4.353 4.470 -0.000 0.000 0.249 266 S C 1.315 176.043 174.600 0.213 0.000 1.012 266 S CA 1.003 59.322 58.200 0.198 0.000 0.982 266 S CB -0.778 62.487 63.200 0.108 0.000 0.764 266 S HN 0.236 nan 8.310 nan 0.000 0.506 267 S N 0.114 115.859 115.700 0.075 0.000 2.463 267 S HA 0.262 4.732 4.470 -0.000 0.000 0.241 267 S C 0.977 175.520 174.600 -0.096 0.000 1.299 267 S CA -0.085 58.124 58.200 0.014 0.000 0.979 267 S CB -0.214 62.969 63.200 -0.030 0.000 0.950 267 S HN 0.604 nan 8.310 nan 0.000 0.516 268 R N -1.071 119.315 120.500 -0.190 0.000 4.018 268 R HA -0.214 4.126 4.340 -0.000 0.000 0.353 268 R C -0.426 175.506 176.300 -0.613 0.000 1.214 268 R CA 1.242 57.102 56.100 -0.401 0.000 1.059 268 R CB -1.270 28.709 30.300 -0.535 0.000 1.512 268 R HN 0.525 nan 8.270 nan 0.000 0.566 269 F N -1.296 118.602 119.950 -0.088 0.000 2.925 269 F HA 0.273 4.800 4.527 -0.000 0.000 0.355 269 F C 0.378 176.140 175.800 -0.063 0.000 1.073 269 F CA -0.504 57.429 58.000 -0.112 0.000 1.127 269 F CB 0.438 39.373 39.000 -0.108 0.000 1.123 269 F HN -0.075 nan 8.300 nan 0.000 0.551 270 I N -0.259 120.369 120.570 0.097 0.000 2.947 270 I HA 0.603 4.773 4.170 -0.000 0.000 0.314 270 I C 0.026 176.155 176.117 0.020 0.000 1.028 270 I CA -1.798 59.538 61.300 0.059 0.000 1.077 270 I CB 1.081 39.109 38.000 0.048 0.000 1.274 270 I HN 0.153 nan 8.210 nan 0.000 0.485 271 I N -0.056 120.525 120.570 0.018 0.000 2.559 271 I HA 0.784 4.953 4.170 -0.000 0.000 0.315 271 I C -0.456 175.666 176.117 0.009 0.000 1.619 271 I CA -0.166 61.138 61.300 0.006 0.000 0.768 271 I CB -0.371 37.631 38.000 0.002 0.000 1.919 271 I HN 0.967 nan 8.210 nan 0.000 0.569 272 A N 0.776 123.602 122.820 0.011 0.000 2.438 272 A HA 1.037 5.357 4.320 -0.000 0.000 0.301 272 A C -0.603 176.988 177.584 0.011 0.000 1.101 272 A CA -0.050 51.993 52.037 0.011 0.000 0.621 272 A CB 1.329 20.338 19.000 0.015 0.000 1.350 272 A HN 1.217 nan 8.150 nan 0.000 0.496 273 R N 0.000 120.507 120.500 0.012 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535