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 1yhq_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.054 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.027 19.000 0.046 0.000 0.831 2 R N 0.879 121.420 120.500 0.068 0.000 2.623 2 R HA 0.364 4.704 4.340 0.000 0.000 0.271 2 R C 0.840 177.216 176.300 0.127 0.000 1.043 2 R CA 0.729 56.873 56.100 0.073 0.000 1.083 2 R CB 0.468 30.795 30.300 0.045 0.000 0.974 2 R HN 0.909 nan 8.270 nan 0.000 0.436 3 S N 1.470 117.241 115.700 0.119 0.000 2.632 3 S HA 0.246 4.716 4.470 0.000 0.000 0.267 3 S C 1.214 175.904 174.600 0.149 0.000 1.276 3 S CA -0.332 57.939 58.200 0.119 0.000 0.998 3 S CB 1.748 65.070 63.200 0.203 0.000 0.953 3 S HN 0.673 nan 8.310 nan 0.000 0.547 4 A N 0.863 123.659 122.820 -0.039 0.000 1.930 4 A HA 0.037 4.357 4.320 0.000 0.000 0.217 4 A C 1.796 179.424 177.584 0.073 0.000 1.175 4 A CA 1.197 53.219 52.037 -0.026 0.000 0.627 4 A CB -1.413 17.418 19.000 -0.282 0.000 0.815 4 A HN 0.930 nan 8.150 nan 0.000 0.443 5 Y N 1.424 121.810 120.300 0.144 0.000 2.151 5 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 5 Y C 3.087 179.045 175.900 0.096 0.000 1.166 5 Y CA 1.580 59.739 58.100 0.098 0.000 1.163 5 Y CB -0.571 37.920 38.460 0.051 0.000 0.974 5 Y HN 0.495 nan 8.280 nan 0.000 0.511 6 S N -0.539 115.290 115.700 0.215 0.000 2.420 6 S HA -0.294 4.176 4.470 0.000 0.000 0.237 6 S C 1.569 176.146 174.600 -0.039 0.000 1.023 6 S CA 1.565 59.789 58.200 0.040 0.000 0.991 6 S CB -1.079 62.076 63.200 -0.075 0.000 0.792 6 S HN 0.530 nan 8.310 nan 0.000 0.488 7 Y N 1.435 121.773 120.300 0.063 0.000 2.314 7 Y HA 0.228 4.778 4.550 0.000 0.000 0.293 7 Y C 2.278 178.231 175.900 0.090 0.000 1.129 7 Y CA 0.642 58.775 58.100 0.054 0.000 1.201 7 Y CB -0.384 38.090 38.460 0.024 0.000 0.999 7 Y HN 0.259 nan 8.280 nan 0.000 0.541 8 I N -0.420 120.307 120.570 0.262 0.000 2.252 8 I HA -0.272 3.898 4.170 0.000 0.000 0.245 8 I C 2.612 178.891 176.117 0.271 0.000 1.102 8 I CA 1.251 62.708 61.300 0.261 0.000 1.385 8 I CB -0.362 37.769 38.000 0.218 0.000 1.064 8 I HN 0.074 nan 8.210 nan 0.000 0.414 9 R N 1.040 121.644 120.500 0.174 0.000 2.083 9 R HA -0.244 4.096 4.340 0.000 0.000 0.237 9 R C 2.167 178.550 176.300 0.138 0.000 1.137 9 R CA 2.088 58.267 56.100 0.132 0.000 0.951 9 R CB -0.340 29.998 30.300 0.064 0.000 0.851 9 R HN 0.338 nan 8.270 nan 0.000 0.434 10 D N -0.399 120.047 120.400 0.078 0.000 2.178 10 D HA -0.123 4.517 4.640 0.000 0.000 0.202 10 D C 1.552 177.889 176.300 0.062 0.000 0.974 10 D CA 1.219 55.242 54.000 0.037 0.000 0.841 10 D CB 0.145 40.917 40.800 -0.047 0.000 0.953 10 D HN 0.422 nan 8.370 nan 0.000 0.478 11 A N -0.052 122.829 122.820 0.101 0.000 1.898 11 A HA -0.155 4.165 4.320 0.000 0.000 0.216 11 A C 1.808 179.354 177.584 -0.063 0.000 1.181 11 A CA 0.771 52.822 52.037 0.023 0.000 0.620 11 A CB -1.196 17.829 19.000 0.043 0.000 0.819 11 A HN 0.332 nan 8.150 nan 0.000 0.442 12 W N 0.761 122.077 121.300 0.026 0.000 3.077 12 W HA 0.104 4.764 4.660 -0.000 0.000 0.245 12 W C 1.812 178.347 176.519 0.026 0.000 1.316 12 W CA 0.768 58.131 57.345 0.029 0.000 1.537 12 W CB 0.016 29.491 29.460 0.025 0.000 1.131 12 W HN 0.490 nan 8.180 nan 0.000 0.695 13 E N -0.153 120.134 120.200 0.145 0.000 2.208 13 E HA -0.085 4.265 4.350 0.000 0.000 0.193 13 E C 0.263 176.893 176.600 0.050 0.000 0.988 13 E CA 0.696 57.155 56.400 0.098 0.000 0.828 13 E CB -0.108 29.627 29.700 0.059 0.000 0.763 13 E HN 0.177 nan 8.360 nan 0.000 0.478 14 N N 0.838 119.533 118.700 -0.008 0.000 2.750 14 N HA 0.093 4.833 4.740 0.000 0.000 0.253 14 N C -2.308 173.120 175.510 -0.136 0.000 1.408 14 N CA -0.839 52.183 53.050 -0.046 0.000 0.780 14 N CB 1.386 39.849 38.487 -0.040 0.000 1.191 14 N HN 0.030 nan 8.380 nan 0.000 0.511 15 P HA -0.019 nan 4.420 nan 0.000 0.236 15 P C 0.978 178.146 177.300 -0.220 0.000 1.172 15 P CA 0.695 63.581 63.100 -0.357 0.000 0.759 15 P CB 0.157 31.644 31.700 -0.356 0.000 0.843 16 G N -1.283 107.443 108.800 -0.124 0.000 3.159 16 G HA2 0.072 4.032 3.960 0.000 0.000 0.232 16 G HA3 0.072 4.032 3.960 0.000 0.000 0.232 16 G C 0.033 174.883 174.900 -0.083 0.000 1.116 16 G CA -0.073 44.978 45.100 -0.081 0.000 0.767 16 G HN 0.172 nan 8.290 nan 0.000 0.547 17 D N -0.405 119.936 120.400 -0.098 0.000 2.450 17 D HA 0.517 5.157 4.640 0.000 0.000 0.238 17 D C 0.980 177.222 176.300 -0.096 0.000 1.020 17 D CA 0.508 54.459 54.000 -0.083 0.000 1.010 17 D CB 1.725 42.488 40.800 -0.062 0.000 1.342 17 D HN 0.259 nan 8.370 nan 0.000 0.530 18 G N 0.483 109.237 108.800 -0.077 0.000 2.598 18 G HA2 -0.340 3.620 3.960 0.000 0.000 0.269 18 G HA3 -0.340 3.620 3.960 0.000 0.000 0.269 18 G C 0.825 175.676 174.900 -0.082 0.000 1.289 18 G CA 0.514 45.572 45.100 -0.071 0.000 0.926 18 G HN 0.556 nan 8.290 nan 0.000 0.567 19 Q N -1.012 118.747 119.800 -0.068 0.000 2.096 19 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 19 Q C 2.811 178.758 176.000 -0.088 0.000 0.982 19 Q CA 1.694 57.459 55.803 -0.064 0.000 0.850 19 Q CB -0.188 28.526 28.738 -0.040 0.000 0.901 19 Q HN 0.537 nan 8.270 nan 0.000 0.422 20 L N 1.000 122.145 121.223 -0.130 0.000 2.081 20 L HA -0.209 4.131 4.340 0.000 0.000 0.212 20 L C 2.180 178.924 176.870 -0.210 0.000 1.080 20 L CA 2.128 56.837 54.840 -0.218 0.000 0.754 20 L CB -0.878 40.943 42.059 -0.396 0.000 0.893 20 L HN 0.154 nan 8.230 nan 0.000 0.433 21 A N -0.824 121.896 122.820 -0.167 0.000 1.865 21 A HA -0.297 4.023 4.320 0.000 0.000 0.217 21 A C 2.344 179.892 177.584 -0.059 0.000 1.191 21 A CA 1.883 53.847 52.037 -0.121 0.000 0.623 21 A CB -0.810 18.127 19.000 -0.106 0.000 0.826 21 A HN 0.612 nan 8.150 nan 0.000 0.444 22 E N -0.383 119.779 120.200 -0.064 0.000 2.110 22 E HA -0.159 4.191 4.350 0.000 0.000 0.193 22 E C 1.966 178.597 176.600 0.052 0.000 0.988 22 E CA 0.916 57.306 56.400 -0.017 0.000 0.804 22 E CB -0.196 29.470 29.700 -0.057 0.000 0.745 22 E HN 0.613 nan 8.360 nan 0.000 0.458 23 L N 0.569 121.779 121.223 -0.021 0.000 1.970 23 L HA -0.263 4.077 4.340 0.000 0.000 0.212 23 L C 2.794 179.601 176.870 -0.105 0.000 1.071 23 L CA 1.334 56.147 54.840 -0.045 0.000 0.751 23 L CB -0.432 41.595 42.059 -0.053 0.000 0.889 23 L HN 0.283 nan 8.230 nan 0.000 0.432 24 Q N -1.041 118.679 119.800 -0.135 0.000 2.077 24 Q HA -0.302 4.038 4.340 0.000 0.000 0.206 24 Q C 1.854 177.743 176.000 -0.186 0.000 0.989 24 Q CA 2.189 57.858 55.803 -0.224 0.000 0.853 24 Q CB -0.723 27.921 28.738 -0.156 0.000 0.907 24 Q HN 0.634 nan 8.270 nan 0.000 0.418 25 W N 1.756 122.933 121.300 -0.205 0.000 2.364 25 W HA -0.217 4.443 4.660 -0.000 0.000 0.281 25 W C 1.906 178.318 176.519 -0.178 0.000 1.219 25 W CA 1.645 58.896 57.345 -0.156 0.000 1.220 25 W CB 0.108 29.503 29.460 -0.108 0.000 1.127 25 W HN 0.233 nan 8.180 nan 0.000 0.556 26 Q N -0.545 119.203 119.800 -0.087 0.000 2.107 26 Q HA -0.062 4.278 4.340 0.000 0.000 0.195 26 Q C 2.370 178.127 176.000 -0.404 0.000 0.964 26 Q CA 1.183 56.844 55.803 -0.237 0.000 0.833 26 Q CB -0.276 28.444 28.738 -0.030 0.000 0.910 26 Q HN 0.204 nan 8.270 nan 0.000 0.465 27 R N 0.738 120.947 120.500 -0.486 0.000 2.080 27 R HA -0.196 4.144 4.340 0.000 0.000 0.236 27 R C 2.275 177.933 176.300 -1.069 0.000 1.137 27 R CA 1.730 57.347 56.100 -0.804 0.000 0.943 27 R CB -0.280 29.334 30.300 -1.143 0.000 0.846 27 R HN 0.309 nan 8.270 nan 0.000 0.431 28 Q N 0.441 119.599 119.800 -1.070 0.000 2.268 28 Q HA -0.266 4.074 4.340 0.000 0.000 0.210 28 Q C 2.139 177.910 176.000 -0.383 0.000 0.988 28 Q CA 1.586 56.915 55.803 -0.790 0.000 0.883 28 Q CB -0.076 28.373 28.738 -0.481 0.000 0.911 28 Q HN 0.484 nan 8.270 nan 0.000 0.430 29 Q N 0.153 119.709 119.800 -0.406 0.000 2.124 29 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 29 Q C 1.709 177.617 176.000 -0.154 0.000 0.977 29 Q CA 1.273 56.910 55.803 -0.277 0.000 0.850 29 Q CB 0.059 28.576 28.738 -0.370 0.000 0.901 29 Q HN 0.472 nan 8.270 nan 0.000 0.429 30 E N -0.499 119.592 120.200 -0.180 0.000 2.076 30 E HA -0.138 4.212 4.350 0.000 0.000 0.190 30 E C 1.722 178.391 176.600 0.115 0.000 0.979 30 E CA 0.530 56.907 56.400 -0.038 0.000 0.807 30 E CB -0.013 29.664 29.700 -0.037 0.000 0.761 30 E HN 0.380 nan 8.360 nan 0.000 0.454 31 W N 1.571 122.759 121.300 -0.186 0.000 2.318 31 W HA -0.136 4.524 4.660 -0.000 0.000 0.313 31 W C 2.135 178.694 176.519 0.068 0.000 1.221 31 W CA 0.812 58.038 57.345 -0.198 0.000 1.266 31 W CB -0.897 28.127 29.460 -0.726 0.000 1.150 31 W HN 0.044 nan 8.180 nan 0.000 0.496 32 R N -0.046 120.668 120.500 0.357 0.000 2.200 32 R HA -0.141 4.199 4.340 0.000 0.000 0.234 32 R C 1.335 177.760 176.300 0.208 0.000 1.127 32 R CA 1.279 57.592 56.100 0.354 0.000 0.989 32 R CB -0.415 30.034 30.300 0.249 0.000 0.869 32 R HN 0.166 nan 8.270 nan 0.000 0.459 33 N N 0.430 119.221 118.700 0.151 0.000 2.280 33 N HA 0.014 4.754 4.740 0.000 0.000 0.192 33 N C -0.227 175.344 175.510 0.101 0.000 1.109 33 N CA 0.356 53.466 53.050 0.099 0.000 0.855 33 N CB 0.486 39.008 38.487 0.059 0.000 0.974 33 N HN 0.365 nan 8.380 nan 0.000 0.482 34 E N -0.146 120.137 120.200 0.138 0.000 2.292 34 E HA 0.416 4.766 4.350 0.000 0.000 0.258 34 E C 0.783 177.444 176.600 0.102 0.000 1.115 34 E CA -0.758 55.706 56.400 0.107 0.000 0.929 34 E CB 0.926 30.686 29.700 0.100 0.000 1.161 34 E HN 0.027 nan 8.360 nan 0.000 0.453 35 G N -0.286 108.554 108.800 0.067 0.000 2.485 35 G HA2 0.225 4.185 3.960 0.000 0.000 0.260 35 G HA3 0.225 4.185 3.960 0.000 0.000 0.260 35 G C 0.657 175.594 174.900 0.062 0.000 1.459 35 G CA 0.327 45.459 45.100 0.052 0.000 1.060 35 G HN 0.498 nan 8.290 nan 0.000 0.546 36 A N -1.926 120.913 122.820 0.032 0.000 1.935 36 A HA 0.409 4.729 4.320 0.000 0.000 0.214 36 A C 0.640 178.240 177.584 0.026 0.000 1.178 36 A CA 1.028 53.080 52.037 0.025 0.000 0.640 36 A CB -0.014 18.988 19.000 0.003 0.000 0.825 36 A HN 0.607 nan 8.150 nan 0.000 0.447 37 V N 1.894 121.816 119.914 0.012 0.000 2.419 37 V HA 0.336 4.456 4.120 0.000 0.000 0.287 37 V C -1.422 174.687 176.094 0.026 0.000 1.017 37 V CA -0.766 61.547 62.300 0.023 0.000 0.844 37 V CB 1.403 33.228 31.823 0.004 0.000 1.011 37 V HN 0.319 nan 8.190 nan 0.000 0.429 38 E N 3.709 123.926 120.200 0.027 0.000 2.129 38 E HA 0.356 4.706 4.350 0.000 0.000 0.268 38 E C -0.149 176.484 176.600 0.056 0.000 0.900 38 E CA -0.656 55.760 56.400 0.025 0.000 0.755 38 E CB 2.255 31.944 29.700 -0.020 0.000 1.117 38 E HN 0.592 nan 8.360 nan 0.000 0.410 39 R N 3.967 124.544 120.500 0.127 0.000 2.442 39 R HA 0.275 4.615 4.340 0.000 0.000 0.291 39 R C 0.130 176.463 176.300 0.055 0.000 1.069 39 R CA -0.084 56.102 56.100 0.143 0.000 1.022 39 R CB 0.206 30.645 30.300 0.231 0.000 0.976 39 R HN 0.573 nan 8.270 nan 0.000 0.443 40 I N 0.418 120.998 120.570 0.017 0.000 2.569 40 I HA 0.324 4.494 4.170 0.000 0.000 0.296 40 I C 0.347 176.477 176.117 0.020 0.000 1.028 40 I CA -0.917 60.389 61.300 0.010 0.000 1.082 40 I CB 2.396 40.385 38.000 -0.019 0.000 1.264 40 I HN 0.671 nan 8.210 nan 0.000 0.429 41 E N 2.588 122.809 120.200 0.035 0.000 2.150 41 E HA 0.018 4.368 4.350 0.000 0.000 0.193 41 E C 0.008 176.644 176.600 0.060 0.000 0.985 41 E CA 0.939 57.367 56.400 0.046 0.000 0.814 41 E CB 0.348 30.076 29.700 0.047 0.000 0.752 41 E HN 0.453 nan 8.360 nan 0.000 0.466 42 R N 0.378 120.904 120.500 0.043 0.000 2.673 42 R HA 0.354 4.694 4.340 0.000 0.000 0.281 42 R C -2.725 173.557 176.300 -0.030 0.000 0.991 42 R CA -2.322 53.796 56.100 0.030 0.000 0.896 42 R CB 1.278 31.609 30.300 0.051 0.000 1.201 42 R HN -0.101 nan 8.270 nan 0.000 0.457 43 P HA 0.089 nan 4.420 nan 0.000 0.268 43 P C 0.421 177.693 177.300 -0.046 0.000 1.204 43 P CA 0.154 63.168 63.100 -0.144 0.000 0.768 43 P CB 0.642 32.105 31.700 -0.395 0.000 0.842 44 T N 2.115 116.685 114.554 0.027 0.000 2.951 44 T HA -0.046 4.304 4.350 0.000 0.000 0.268 44 T C 0.691 175.370 174.700 -0.036 0.000 1.073 44 T CA 1.160 63.303 62.100 0.072 0.000 1.134 44 T CB -0.142 68.828 68.868 0.170 0.000 0.884 44 T HN 0.351 nan 8.240 nan 0.000 0.479 45 R N 1.149 121.521 120.500 -0.212 0.000 2.587 45 R HA 0.390 4.730 4.340 0.000 0.000 0.283 45 R C 0.828 176.891 176.300 -0.395 0.000 1.472 45 R CA -0.228 55.604 56.100 -0.448 0.000 1.578 45 R CB 0.373 30.122 30.300 -0.919 0.000 1.130 45 R HN 0.191 nan 8.270 nan 0.000 0.602 46 L N 1.972 123.086 121.223 -0.182 0.000 2.021 46 L HA -0.308 4.032 4.340 0.000 0.000 0.215 46 L C 2.074 178.846 176.870 -0.163 0.000 1.074 46 L CA 2.186 56.945 54.840 -0.134 0.000 0.760 46 L CB -0.157 41.948 42.059 0.077 0.000 0.889 46 L HN 0.669 nan 8.230 nan 0.000 0.433 47 D N -0.299 120.047 120.400 -0.090 0.000 2.104 47 D HA -0.315 4.325 4.640 0.000 0.000 0.194 47 D C 1.974 178.136 176.300 -0.229 0.000 0.994 47 D CA 1.581 55.503 54.000 -0.130 0.000 0.830 47 D CB -0.259 40.540 40.800 -0.001 0.000 0.959 47 D HN 0.141 nan 8.370 nan 0.000 0.452 48 K N 1.263 121.458 120.400 -0.342 0.000 2.026 48 K HA -0.026 4.294 4.320 0.000 0.000 0.208 48 K C 2.241 178.610 176.600 -0.384 0.000 1.048 48 K CA 1.858 57.880 56.287 -0.440 0.000 0.929 48 K CB -0.760 31.261 32.500 -0.799 0.000 0.713 48 K HN 0.189 nan 8.250 nan 0.000 0.439 49 A N 0.928 123.484 122.820 -0.441 0.000 1.858 49 A HA -0.188 4.132 4.320 0.000 0.000 0.216 49 A C 2.165 179.745 177.584 -0.006 0.000 1.190 49 A CA 1.892 53.823 52.037 -0.177 0.000 0.617 49 A CB -0.573 18.203 19.000 -0.373 0.000 0.827 49 A HN 0.362 nan 8.150 nan 0.000 0.443 50 R N -0.736 119.741 120.500 -0.038 0.000 2.091 50 R HA -0.111 4.229 4.340 0.000 0.000 0.238 50 R C 2.591 178.867 176.300 -0.040 0.000 1.136 50 R CA 1.444 57.552 56.100 0.014 0.000 0.959 50 R CB -0.515 29.692 30.300 -0.155 0.000 0.856 50 R HN 0.532 nan 8.270 nan 0.000 0.437 51 S N 0.743 116.386 115.700 -0.094 0.000 2.400 51 S HA -0.158 4.312 4.470 0.000 0.000 0.232 51 S C 1.666 176.255 174.600 -0.018 0.000 1.025 51 S CA 1.283 59.441 58.200 -0.069 0.000 0.993 51 S CB 0.053 63.200 63.200 -0.089 0.000 0.808 51 S HN 0.358 nan 8.310 nan 0.000 0.478 52 Q N -0.924 118.881 119.800 0.009 0.000 2.403 52 Q HA 0.261 4.601 4.340 0.000 0.000 0.203 52 Q C 1.329 177.384 176.000 0.092 0.000 0.932 52 Q CA 0.473 56.310 55.803 0.056 0.000 0.945 52 Q CB 0.557 29.348 28.738 0.090 0.000 1.045 52 Q HN 0.672 nan 8.270 nan 0.000 0.511 53 G N 0.222 109.077 108.800 0.092 0.000 2.367 53 G HA2 -0.271 3.689 3.960 0.000 0.000 0.181 53 G HA3 -0.271 3.689 3.960 0.000 0.000 0.181 53 G C -0.205 174.753 174.900 0.097 0.000 1.000 53 G CA -0.404 44.757 45.100 0.103 0.000 0.693 53 G HN 0.354 nan 8.290 nan 0.000 0.480 54 Y N 2.232 122.526 120.300 -0.011 0.000 2.757 54 Y HA 0.468 5.018 4.550 -0.000 0.000 0.344 54 Y C 0.392 176.269 175.900 -0.039 0.000 1.263 54 Y CA 0.807 58.892 58.100 -0.025 0.000 1.493 54 Y CB 0.489 38.939 38.460 -0.018 0.000 1.342 54 Y HN 0.161 nan 8.280 nan 0.000 0.627 55 K N 3.516 123.365 120.400 -0.919 0.000 2.543 55 K HA 0.549 4.869 4.320 0.000 0.000 0.255 55 K C -1.487 174.558 176.600 -0.926 0.000 0.934 55 K CA -0.685 55.185 56.287 -0.695 0.000 0.810 55 K CB 1.844 34.143 32.500 -0.335 0.000 1.315 55 K HN 0.687 nan 8.250 nan 0.000 0.433 56 A N 3.542 126.027 122.820 -0.560 0.000 2.981 56 A HA 0.152 4.472 4.320 0.000 0.000 0.280 56 A C -0.176 177.275 177.584 -0.223 0.000 1.743 56 A CA 0.563 52.413 52.037 -0.312 0.000 1.430 56 A CB -0.417 18.536 19.000 -0.080 0.000 1.085 56 A HN 0.625 nan 8.150 nan 0.000 0.597 57 K N 0.942 121.185 120.400 -0.262 0.000 2.522 57 K HA 0.368 4.688 4.320 0.000 0.000 0.275 57 K C -0.744 175.724 176.600 -0.220 0.000 1.006 57 K CA -0.706 55.458 56.287 -0.206 0.000 0.890 57 K CB 1.271 33.644 32.500 -0.211 0.000 1.475 57 K HN 0.624 nan 8.250 nan 0.000 0.441 58 Q N 0.139 119.789 119.800 -0.251 0.000 2.332 58 Q HA 0.272 4.612 4.340 0.000 0.000 0.263 58 Q C 0.535 176.259 176.000 -0.459 0.000 0.979 58 Q CA 1.099 56.686 55.803 -0.360 0.000 0.885 58 Q CB 0.945 29.385 28.738 -0.496 0.000 1.218 58 Q HN 0.933 nan 8.270 nan 0.000 0.405 59 G N 1.127 109.720 108.800 -0.347 0.000 2.176 59 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 59 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 59 G C -0.067 174.724 174.900 -0.181 0.000 0.986 59 G CA -0.181 44.772 45.100 -0.244 0.000 0.643 59 G HN 0.475 nan 8.290 nan 0.000 0.522 60 V N 1.466 121.269 119.914 -0.185 0.000 2.394 60 V HA 0.748 4.868 4.120 0.000 0.000 0.282 60 V C 0.091 176.123 176.094 -0.103 0.000 1.031 60 V CA -0.494 61.713 62.300 -0.155 0.000 0.881 60 V CB 1.411 33.102 31.823 -0.220 0.000 0.982 60 V HN 0.278 nan 8.190 nan 0.000 0.451 61 I N 4.909 125.410 120.570 -0.115 0.000 2.785 61 I HA 0.638 4.808 4.170 0.000 0.000 0.302 61 I C -0.397 175.645 176.117 -0.126 0.000 1.069 61 I CA -0.490 60.721 61.300 -0.148 0.000 1.045 61 I CB 2.360 40.163 38.000 -0.328 0.000 1.236 61 I HN 0.280 nan 8.210 nan 0.000 0.429 62 V N 3.478 123.330 119.914 -0.104 0.000 2.709 62 V HA 0.936 5.056 4.120 0.000 0.000 0.308 62 V C -0.632 175.396 176.094 -0.110 0.000 1.062 62 V CA -0.665 61.576 62.300 -0.099 0.000 0.901 62 V CB 1.679 33.472 31.823 -0.049 0.000 1.003 62 V HN 0.864 nan 8.190 nan 0.000 0.425 63 A N 4.154 126.905 122.820 -0.114 0.000 2.455 63 A HA 0.818 5.138 4.320 0.000 0.000 0.300 63 A C -0.738 176.795 177.584 -0.084 0.000 1.040 63 A CA -0.763 51.255 52.037 -0.032 0.000 0.697 63 A CB 1.669 20.744 19.000 0.125 0.000 1.265 63 A HN 0.813 nan 8.150 nan 0.000 0.407 64 R N 2.027 122.461 120.500 -0.110 0.000 2.312 64 R HA 0.638 4.978 4.340 0.000 0.000 0.311 64 R C -1.513 174.751 176.300 -0.060 0.000 1.004 64 R CA -0.179 55.816 56.100 -0.176 0.000 0.902 64 R CB 0.985 31.052 30.300 -0.388 0.000 1.073 64 R HN 0.484 nan 8.270 nan 0.000 0.457 65 V N 3.487 123.400 119.914 -0.002 0.000 2.604 65 V HA 0.346 4.466 4.120 0.000 0.000 0.305 65 V C -0.372 175.764 176.094 0.070 0.000 1.043 65 V CA -0.757 61.570 62.300 0.044 0.000 0.888 65 V CB 1.891 33.727 31.823 0.022 0.000 0.995 65 V HN 0.954 nan 8.190 nan 0.000 0.429 66 S N 3.776 119.481 115.700 0.008 0.000 2.472 66 S HA 0.882 5.352 4.470 0.000 0.000 0.303 66 S C -0.944 173.549 174.600 -0.179 0.000 1.099 66 S CA -0.589 57.465 58.200 -0.242 0.000 1.077 66 S CB 1.759 64.750 63.200 -0.348 0.000 1.031 66 S HN 0.488 nan 8.310 nan 0.000 0.487 67 V N 3.597 123.383 119.914 -0.213 0.000 2.789 67 V HA 0.594 4.714 4.120 0.000 0.000 0.311 67 V C 0.023 176.024 176.094 -0.155 0.000 1.073 67 V CA -1.153 61.072 62.300 -0.126 0.000 0.921 67 V CB 2.018 33.807 31.823 -0.057 0.000 1.009 67 V HN 1.102 nan 8.190 nan 0.000 0.426 68 R N 3.057 123.491 120.500 -0.111 0.000 2.679 68 R HA 0.246 4.586 4.340 0.000 0.000 0.268 68 R C -0.467 175.789 176.300 -0.074 0.000 1.044 68 R CA -0.005 56.036 56.100 -0.099 0.000 1.105 68 R CB 0.104 30.367 30.300 -0.063 0.000 0.989 68 R HN 0.691 nan 8.270 nan 0.000 0.447 69 K N 0.825 121.184 120.400 -0.069 0.000 2.107 69 K HA 0.521 4.841 4.320 0.000 0.000 0.251 69 K C 0.153 176.741 176.600 -0.021 0.000 1.012 69 K CA 0.323 56.587 56.287 -0.038 0.000 0.920 69 K CB 0.732 33.212 32.500 -0.033 0.000 1.033 69 K HN 0.939 nan 8.250 nan 0.000 0.478 70 G N 0.191 108.987 108.800 -0.007 0.000 2.566 70 G HA2 -0.205 3.755 3.960 0.000 0.000 0.599 70 G HA3 -0.205 3.755 3.960 0.000 0.000 0.599 70 G C -0.191 174.709 174.900 -0.001 0.000 1.292 70 G CA -0.379 44.719 45.100 -0.002 0.000 0.922 70 G HN 0.709 nan 8.290 nan 0.000 0.514 71 S N -0.120 115.581 115.700 0.002 0.000 2.625 71 S HA 0.725 5.195 4.470 0.000 0.000 0.258 71 S C 1.103 175.703 174.600 0.001 0.000 1.256 71 S CA 0.787 58.989 58.200 0.003 0.000 0.983 71 S CB 0.633 63.837 63.200 0.006 0.000 1.032 71 S HN 2.461 nan 8.310 nan 0.000 0.572 72 A N 0.242 123.064 122.820 0.003 0.000 2.477 72 A HA 0.467 4.787 4.320 0.000 0.000 0.246 72 A C 0.161 177.746 177.584 0.002 0.000 1.078 72 A CA -0.422 51.617 52.037 0.003 0.000 0.770 72 A CB -0.326 18.677 19.000 0.006 0.000 1.011 72 A HN 0.644 nan 8.150 nan 0.000 0.494 73 R N 1.568 122.068 120.500 -0.000 0.000 2.608 73 R HA 0.251 4.591 4.340 0.000 0.000 0.277 73 R C -0.084 176.217 176.300 0.002 0.000 1.341 73 R CA 0.378 56.477 56.100 -0.001 0.000 1.199 73 R CB -0.013 30.284 30.300 -0.004 0.000 1.156 73 R HN 0.677 nan 8.270 nan 0.000 0.558 74 K N 1.818 122.221 120.400 0.004 0.000 2.207 74 K HA 0.407 4.727 4.320 0.000 0.000 0.255 74 K C -0.414 176.190 176.600 0.006 0.000 0.941 74 K CA -0.809 55.483 56.287 0.008 0.000 0.825 74 K CB 1.217 33.726 32.500 0.014 0.000 1.119 74 K HN 0.361 nan 8.250 nan 0.000 0.430 75 R N 2.615 123.118 120.500 0.005 0.000 2.410 75 R HA 0.203 4.543 4.340 0.000 0.000 0.288 75 R C 0.142 176.442 176.300 -0.000 0.000 1.051 75 R CA -0.637 55.461 56.100 -0.004 0.000 1.021 75 R CB 1.026 31.323 30.300 -0.006 0.000 1.032 75 R HN 0.508 nan 8.270 nan 0.000 0.481 76 R N 2.969 123.451 120.500 -0.029 0.000 2.594 76 R HA -0.003 4.337 4.340 0.000 0.000 0.272 76 R C 0.355 176.596 176.300 -0.098 0.000 1.074 76 R CA -0.441 55.624 56.100 -0.058 0.000 1.105 76 R CB 0.530 30.748 30.300 -0.137 0.000 1.008 76 R HN 0.709 nan 8.270 nan 0.000 0.472 77 H N 2.536 121.606 119.070 -0.000 0.000 3.038 77 H HA -0.032 4.524 4.556 0.000 0.000 0.338 77 H C -0.667 174.661 175.328 -0.000 0.000 1.041 77 H CA 0.472 56.519 56.048 -0.000 0.000 1.394 77 H CB 0.611 30.373 29.762 0.000 0.000 1.357 77 H HN 0.597 nan 8.280 nan 0.000 0.600 78 K N 1.495 121.914 120.400 0.033 0.000 2.438 78 K HA 0.439 4.759 4.320 0.000 0.000 0.205 78 K C -0.176 176.455 176.600 0.051 0.000 1.033 78 K CA 0.106 56.388 56.287 -0.007 0.000 1.089 78 K CB 0.975 33.468 32.500 -0.012 0.000 0.857 78 K HN 0.714 nan 8.250 nan 0.000 0.522 79 A N 0.086 122.981 122.820 0.125 0.000 2.524 79 A HA 0.683 5.003 4.320 0.000 0.000 0.289 79 A C -0.535 177.131 177.584 0.137 0.000 1.248 79 A CA -0.577 51.520 52.037 0.100 0.000 0.712 79 A CB 0.392 19.427 19.000 0.059 0.000 1.312 79 A HN 0.124 nan 8.150 nan 0.000 0.441 80 G N -0.313 108.526 108.800 0.065 0.000 2.380 80 G HA2 0.486 4.446 3.960 0.000 0.000 0.242 80 G HA3 0.486 4.446 3.960 0.000 0.000 0.242 80 G C -0.329 174.550 174.900 -0.035 0.000 1.298 80 G CA 0.197 45.312 45.100 0.025 0.000 0.878 80 G HN 0.599 nan 8.290 nan 0.000 0.542 81 R N -0.075 120.350 120.500 -0.125 0.000 2.584 81 R HA 0.310 4.650 4.340 0.000 0.000 0.276 81 R C 0.241 176.439 176.300 -0.169 0.000 1.046 81 R CA -0.894 55.086 56.100 -0.199 0.000 0.906 81 R CB 1.350 31.384 30.300 -0.442 0.000 1.215 81 R HN 0.828 nan 8.270 nan 0.000 0.449 82 R N 1.207 121.640 120.500 -0.112 0.000 2.641 82 R HA 0.192 4.532 4.340 0.000 0.000 0.269 82 R C 0.670 176.912 176.300 -0.096 0.000 1.074 82 R CA 0.345 56.396 56.100 -0.081 0.000 1.133 82 R CB 0.712 30.982 30.300 -0.051 0.000 1.029 82 R HN 0.800 nan 8.270 nan 0.000 0.488 83 S N 1.364 117.024 115.700 -0.068 0.000 2.389 83 S HA -0.268 4.202 4.470 0.000 0.000 0.231 83 S C 1.672 176.242 174.600 -0.051 0.000 1.052 83 S CA 1.340 59.506 58.200 -0.056 0.000 1.053 83 S CB -0.320 62.862 63.200 -0.029 0.000 0.886 83 S HN 0.708 nan 8.310 nan 0.000 0.456 84 K N 1.056 121.430 120.400 -0.042 0.000 2.152 84 K HA -0.013 4.307 4.320 0.000 0.000 0.206 84 K C 1.280 177.858 176.600 -0.037 0.000 1.048 84 K CA 0.958 57.226 56.287 -0.031 0.000 0.933 84 K CB -0.180 32.305 32.500 -0.025 0.000 0.721 84 K HN 0.364 nan 8.250 nan 0.000 0.447 85 R N 0.319 120.781 120.500 -0.063 0.000 2.515 85 R HA 0.131 4.471 4.340 0.000 0.000 0.294 85 R C 0.999 177.237 176.300 -0.103 0.000 1.021 85 R CA 0.088 56.148 56.100 -0.067 0.000 1.081 85 R CB 0.325 30.584 30.300 -0.069 0.000 1.263 85 R HN 0.309 nan 8.270 nan 0.000 0.557 86 Q N -0.160 119.577 119.800 -0.106 0.000 2.319 86 Q HA 0.156 4.496 4.340 0.000 0.000 0.202 86 Q C 0.742 176.790 176.000 0.080 0.000 0.896 86 Q CA -0.032 55.716 55.803 -0.092 0.000 0.942 86 Q CB 0.903 29.570 28.738 -0.118 0.000 1.083 86 Q HN 0.233 nan 8.270 nan 0.000 0.510 87 G N -0.240 108.583 108.800 0.039 0.000 2.614 87 G HA2 0.245 4.205 3.960 0.000 0.000 0.239 87 G HA3 0.245 4.205 3.960 0.000 0.000 0.239 87 G C 0.427 175.363 174.900 0.060 0.000 1.240 87 G CA -0.266 44.862 45.100 0.046 0.000 0.842 87 G HN 0.079 nan 8.290 nan 0.000 0.584 88 V N 0.110 120.051 119.914 0.045 0.000 3.570 88 V HA -0.005 4.115 4.120 0.000 0.000 0.193 88 V C 2.665 178.772 176.094 0.023 0.000 1.386 88 V CA 1.285 63.606 62.300 0.036 0.000 1.285 88 V CB -0.366 31.477 31.823 0.033 0.000 1.237 88 V HN 0.691 nan 8.190 nan 0.000 0.553 89 T N 0.920 115.486 114.554 0.020 0.000 2.684 89 T HA -0.211 4.139 4.350 0.000 0.000 0.267 89 T C 1.726 176.433 174.700 0.013 0.000 1.036 89 T CA 1.927 64.035 62.100 0.014 0.000 1.148 89 T CB -0.215 68.661 68.868 0.013 0.000 0.863 89 T HN 0.290 nan 8.240 nan 0.000 0.436 90 R N 0.069 120.577 120.500 0.014 0.000 2.310 90 R HA 0.309 4.649 4.340 0.000 0.000 0.202 90 R C 0.054 176.361 176.300 0.011 0.000 0.933 90 R CA -0.083 56.025 56.100 0.012 0.000 1.054 90 R CB -0.095 30.212 30.300 0.011 0.000 0.985 90 R HN 0.393 nan 8.270 nan 0.000 0.489 91 I N 1.707 122.285 120.570 0.013 0.000 2.496 91 I HA 0.028 4.198 4.170 0.000 0.000 0.285 91 I C 0.592 176.715 176.117 0.009 0.000 1.080 91 I CA 0.163 61.470 61.300 0.012 0.000 1.404 91 I CB 1.203 39.212 38.000 0.015 0.000 1.403 91 I HN 0.077 nan 8.210 nan 0.000 0.539 92 T N 3.889 118.448 114.554 0.008 0.000 2.908 92 T HA 0.557 4.907 4.350 0.000 0.000 0.290 92 T C -0.064 174.639 174.700 0.006 0.000 1.034 92 T CA -1.228 60.876 62.100 0.007 0.000 1.010 92 T CB 1.615 70.488 68.868 0.007 0.000 1.068 92 T HN 0.367 nan 8.240 nan 0.000 0.481 93 R N 1.018 121.520 120.500 0.004 0.000 2.615 93 R HA 0.349 4.689 4.340 0.000 0.000 0.270 93 R C 1.058 177.360 176.300 0.002 0.000 1.081 93 R CA -0.596 55.506 56.100 0.003 0.000 1.154 93 R CB 0.732 31.032 30.300 0.001 0.000 1.063 93 R HN 0.737 nan 8.270 nan 0.000 0.519 94 R N 0.527 121.028 120.500 0.003 0.000 2.297 94 R HA 0.071 4.411 4.340 0.000 0.000 0.197 94 R C 0.263 176.561 176.300 -0.002 0.000 0.943 94 R CA 0.508 56.609 56.100 0.002 0.000 1.038 94 R CB 0.264 30.566 30.300 0.003 0.000 0.957 94 R HN 0.283 nan 8.270 nan 0.000 0.484 95 K N 2.238 122.635 120.400 -0.005 0.000 2.183 95 K HA 0.046 4.366 4.320 0.000 0.000 0.274 95 K C -0.553 176.035 176.600 -0.019 0.000 1.009 95 K CA -0.565 55.714 56.287 -0.013 0.000 0.888 95 K CB 1.120 33.611 32.500 -0.014 0.000 1.078 95 K HN 0.041 nan 8.250 nan 0.000 0.459 96 D N 2.880 123.264 120.400 -0.027 0.000 2.360 96 D HA -0.022 4.618 4.640 0.000 0.000 0.242 96 D C 1.259 177.527 176.300 -0.053 0.000 1.184 96 D CA -0.208 53.775 54.000 -0.028 0.000 0.930 96 D CB 0.842 41.628 40.800 -0.023 0.000 1.161 96 D HN 0.410 nan 8.370 nan 0.000 0.447 97 I N -0.144 120.403 120.570 -0.039 0.000 2.335 97 I HA -0.318 3.852 4.170 0.000 0.000 0.251 97 I C 2.617 178.624 176.117 -0.183 0.000 1.129 97 I CA 1.372 62.639 61.300 -0.055 0.000 1.402 97 I CB -0.357 37.655 38.000 0.020 0.000 1.069 97 I HN 0.539 nan 8.210 nan 0.000 0.424 98 Q N 1.154 120.767 119.800 -0.312 0.000 2.226 98 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 98 Q C 2.254 178.033 176.000 -0.368 0.000 0.975 98 Q CA 1.422 56.818 55.803 -0.679 0.000 0.866 98 Q CB 0.011 28.413 28.738 -0.559 0.000 0.915 98 Q HN 0.331 nan 8.270 nan 0.000 0.440 99 R N -0.765 119.610 120.500 -0.208 0.000 2.119 99 R HA -0.015 4.325 4.340 0.000 0.000 0.222 99 R C 2.051 178.273 176.300 -0.130 0.000 1.088 99 R CA 0.933 56.944 56.100 -0.148 0.000 0.984 99 R CB 0.087 30.330 30.300 -0.096 0.000 0.884 99 R HN 0.151 nan 8.270 nan 0.000 0.447 100 V N 0.567 120.414 119.914 -0.111 0.000 2.358 100 V HA -0.198 3.922 4.120 0.000 0.000 0.246 100 V C 2.297 178.343 176.094 -0.080 0.000 1.047 100 V CA 1.892 64.150 62.300 -0.071 0.000 1.035 100 V CB -0.613 31.180 31.823 -0.051 0.000 0.658 100 V HN 0.488 nan 8.190 nan 0.000 0.452 101 A N -0.200 122.548 122.820 -0.121 0.000 1.902 101 A HA -0.241 4.079 4.320 0.000 0.000 0.217 101 A C 2.174 179.699 177.584 -0.098 0.000 1.181 101 A CA 1.868 53.845 52.037 -0.099 0.000 0.623 101 A CB -0.464 18.458 19.000 -0.131 0.000 0.818 101 A HN 0.626 nan 8.150 nan 0.000 0.443 102 E N -0.297 119.815 120.200 -0.146 0.000 2.077 102 E HA -0.211 4.139 4.350 0.000 0.000 0.193 102 E C 2.006 178.510 176.600 -0.160 0.000 0.989 102 E CA 1.340 57.652 56.400 -0.147 0.000 0.800 102 E CB -0.211 29.386 29.700 -0.172 0.000 0.746 102 E HN 0.728 nan 8.360 nan 0.000 0.452 103 E N 0.640 120.739 120.200 -0.169 0.000 2.072 103 E HA -0.143 4.207 4.350 0.000 0.000 0.191 103 E C 2.181 178.787 176.600 0.009 0.000 0.985 103 E CA 0.625 56.918 56.400 -0.178 0.000 0.801 103 E CB -0.025 29.637 29.700 -0.064 0.000 0.750 103 E HN 0.146 nan 8.360 nan 0.000 0.452 104 R N 0.378 120.889 120.500 0.017 0.000 2.120 104 R HA -0.101 4.239 4.340 0.000 0.000 0.234 104 R C 2.302 178.637 176.300 0.059 0.000 1.123 104 R CA 1.031 57.157 56.100 0.044 0.000 0.975 104 R CB -0.210 30.099 30.300 0.016 0.000 0.866 104 R HN 0.094 nan 8.270 nan 0.000 0.446 105 A N 0.164 123.019 122.820 0.059 0.000 1.855 105 A HA -0.160 4.160 4.320 0.000 0.000 0.215 105 A C 2.167 179.897 177.584 0.243 0.000 1.191 105 A CA 1.696 53.825 52.037 0.154 0.000 0.613 105 A CB -0.718 18.345 19.000 0.104 0.000 0.829 105 A HN 0.276 nan 8.150 nan 0.000 0.442 106 S N -0.856 114.921 115.700 0.128 0.000 2.400 106 S HA -0.175 4.295 4.470 0.000 0.000 0.232 106 S C 2.199 176.961 174.600 0.270 0.000 1.025 106 S CA 1.256 59.557 58.200 0.168 0.000 0.993 106 S CB -0.384 62.793 63.200 -0.039 0.000 0.808 106 S HN 0.527 nan 8.310 nan 0.000 0.478 107 R N 0.192 120.849 120.500 0.261 0.000 2.092 107 R HA -0.017 4.323 4.340 0.000 0.000 0.231 107 R C 2.346 178.679 176.300 0.055 0.000 1.119 107 R CA 1.647 57.864 56.100 0.194 0.000 0.970 107 R CB -1.419 28.974 30.300 0.154 0.000 0.864 107 R HN 0.404 nan 8.270 nan 0.000 0.440 108 T N 0.571 115.111 114.554 -0.024 0.000 2.788 108 T HA -0.092 4.258 4.350 0.000 0.000 0.268 108 T C 0.422 174.863 174.700 -0.432 0.000 1.044 108 T CA 1.128 63.055 62.100 -0.289 0.000 1.139 108 T CB -0.111 68.465 68.868 -0.485 0.000 0.867 108 T HN 0.072 nan 8.240 nan 0.000 0.454 109 F N 1.595 121.563 119.950 0.031 0.000 2.389 109 F HA 0.324 4.851 4.527 0.000 0.000 0.327 109 F C -1.554 174.270 175.800 0.040 0.000 1.204 109 F CA -2.717 55.298 58.000 0.025 0.000 1.209 109 F CB 0.970 39.978 39.000 0.012 0.000 1.460 109 F HN -0.041 nan 8.300 nan 0.000 0.537 110 P HA -0.271 nan 4.420 nan 0.000 0.218 110 P C 1.073 178.443 177.300 0.117 0.000 1.150 110 P CA 1.735 64.907 63.100 0.119 0.000 0.841 110 P CB 0.193 31.927 31.700 0.058 0.000 0.784 111 N N -0.347 118.423 118.700 0.116 0.000 2.446 111 N HA -0.023 4.717 4.740 0.000 0.000 0.179 111 N C 0.903 176.456 175.510 0.073 0.000 1.054 111 N CA 0.311 53.410 53.050 0.083 0.000 0.905 111 N CB -0.669 37.861 38.487 0.071 0.000 0.973 111 N HN 0.219 nan 8.380 nan 0.000 0.448 112 L N 0.415 121.697 121.223 0.098 0.000 2.469 112 L HA 0.439 4.779 4.340 0.000 0.000 0.253 112 L C 0.422 177.307 176.870 0.025 0.000 1.143 112 L CA -0.802 54.056 54.840 0.030 0.000 0.804 112 L CB 0.651 42.693 42.059 -0.027 0.000 1.214 112 L HN -0.089 nan 8.230 nan 0.000 0.476 113 R N -0.162 120.318 120.500 -0.033 0.000 2.628 113 R HA 0.459 4.799 4.340 0.000 0.000 0.288 113 R C -1.299 174.960 176.300 -0.068 0.000 0.980 113 R CA -0.872 55.207 56.100 -0.036 0.000 0.891 113 R CB 2.301 32.571 30.300 -0.051 0.000 1.188 113 R HN 0.257 nan 8.270 nan 0.000 0.450 114 V N 4.591 124.466 119.914 -0.064 0.000 2.529 114 V HA -0.052 4.068 4.120 0.000 0.000 0.292 114 V C 1.247 177.324 176.094 -0.028 0.000 1.028 114 V CA 0.245 62.503 62.300 -0.070 0.000 1.074 114 V CB 0.890 32.652 31.823 -0.101 0.000 0.958 114 V HN 0.694 nan 8.190 nan 0.000 0.481 115 L N 3.848 125.060 121.223 -0.018 0.000 2.286 115 L HA 0.366 4.706 4.340 0.000 0.000 0.203 115 L C 0.666 177.584 176.870 0.081 0.000 1.068 115 L CA 1.428 56.297 54.840 0.050 0.000 0.811 115 L CB 0.411 42.483 42.059 0.021 0.000 0.989 115 L HN 0.840 nan 8.230 nan 0.000 0.467 116 N N -1.241 117.481 118.700 0.036 0.000 3.413 116 N HA 0.194 4.934 4.740 0.000 0.000 0.273 116 N C -1.504 174.007 175.510 0.001 0.000 1.458 116 N CA 0.458 53.532 53.050 0.039 0.000 0.860 116 N CB 1.448 39.985 38.487 0.085 0.000 1.556 116 N HN 0.157 nan 8.380 nan 0.000 0.475 117 S N -0.647 115.059 115.700 0.012 0.000 2.611 117 S HA 0.817 5.287 4.470 0.000 0.000 0.268 117 S C -1.874 172.751 174.600 0.042 0.000 1.156 117 S CA -0.704 57.450 58.200 -0.078 0.000 0.817 117 S CB 1.893 65.013 63.200 -0.134 0.000 1.122 117 S HN 0.709 nan 8.310 nan 0.000 0.466 118 Y N -1.627 118.694 120.300 0.035 0.000 2.656 118 Y HA 0.822 5.372 4.550 0.000 0.000 0.334 118 Y C -0.413 175.550 175.900 0.105 0.000 1.179 118 Y CA -0.888 57.244 58.100 0.053 0.000 1.050 118 Y CB 0.862 39.290 38.460 -0.053 0.000 1.308 118 Y HN 0.875 nan 8.280 nan 0.000 0.456 119 S N 0.382 116.251 115.700 0.282 0.000 2.584 119 S HA 0.526 4.996 4.470 0.000 0.000 0.273 119 S C -0.005 174.627 174.600 0.053 0.000 1.311 119 S CA 0.072 58.279 58.200 0.011 0.000 1.034 119 S CB 0.694 63.912 63.200 0.031 0.000 0.939 119 S HN 1.475 nan 8.310 nan 0.000 0.513 120 V N 1.263 121.196 119.914 0.033 0.000 2.925 120 V HA 0.735 4.855 4.120 0.000 0.000 0.361 120 V C 0.655 177.106 176.094 0.595 0.000 1.361 120 V CA 0.190 62.606 62.300 0.193 0.000 1.184 120 V CB -0.812 31.105 31.823 0.156 0.000 1.245 120 V HN 1.427 nan 8.190 nan 0.000 0.575 121 G N 0.793 109.882 108.800 0.482 0.000 2.549 121 G HA2 0.193 4.153 3.960 0.000 0.000 0.404 121 G HA3 0.193 4.153 3.960 0.000 0.000 0.404 121 G C -0.846 174.340 174.900 0.476 0.000 1.292 121 G CA 0.020 45.416 45.100 0.492 0.000 0.935 121 G HN 1.621 nan 8.290 nan 0.000 0.512 122 Q N -0.971 119.104 119.800 0.458 0.000 2.702 122 Q HA 0.629 4.969 4.340 0.000 0.000 0.289 122 Q C -1.048 175.163 176.000 0.351 0.000 0.923 122 Q CA -0.256 55.766 55.803 0.365 0.000 0.787 122 Q CB 1.753 30.575 28.738 0.140 0.000 1.476 122 Q HN 0.880 nan 8.270 nan 0.000 0.402 123 D N 0.313 120.871 120.400 0.263 0.000 2.658 123 D HA 0.393 5.033 4.640 0.000 0.000 0.243 123 D C 1.038 177.395 176.300 0.096 0.000 1.159 123 D CA 0.015 54.143 54.000 0.215 0.000 1.084 123 D CB -0.249 40.715 40.800 0.275 0.000 1.227 123 D HN 0.642 nan 8.370 nan 0.000 0.636 124 G N -1.135 107.711 108.800 0.078 0.000 2.422 124 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 124 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 124 G C 1.270 176.177 174.900 0.013 0.000 1.140 124 G CA 0.990 46.117 45.100 0.045 0.000 0.775 124 G HN 0.614 nan 8.290 nan 0.000 0.545 125 R N -0.388 120.106 120.500 -0.010 0.000 2.476 125 R HA 0.324 4.664 4.340 0.000 0.000 0.276 125 R C 0.456 176.691 176.300 -0.109 0.000 0.941 125 R CA -0.162 55.912 56.100 -0.043 0.000 1.088 125 R CB 0.039 30.323 30.300 -0.027 0.000 1.216 125 R HN 0.491 nan 8.270 nan 0.000 0.533 126 Q N 0.292 119.978 119.800 -0.191 0.000 2.630 126 Q HA 0.459 4.799 4.340 0.000 0.000 0.295 126 Q C -1.720 174.015 176.000 -0.442 0.000 0.944 126 Q CA -1.231 54.364 55.803 -0.347 0.000 0.766 126 Q CB 1.663 30.091 28.738 -0.517 0.000 1.471 126 Q HN -0.014 nan 8.270 nan 0.000 0.416 127 K N 0.434 120.568 120.400 -0.444 0.000 2.375 127 K HA 0.555 4.875 4.320 0.000 0.000 0.249 127 K C -1.382 174.982 176.600 -0.394 0.000 0.942 127 K CA -0.664 55.447 56.287 -0.294 0.000 0.806 127 K CB 2.008 34.475 32.500 -0.055 0.000 1.227 127 K HN 0.444 nan 8.250 nan 0.000 0.430 128 W N 1.360 122.613 121.300 -0.078 0.000 2.666 128 W HA 0.331 4.991 4.660 -0.000 0.000 0.334 128 W C -0.233 176.054 176.519 -0.387 0.000 1.051 128 W CA -0.425 56.828 57.345 -0.152 0.000 1.224 128 W CB 1.761 31.127 29.460 -0.156 0.000 1.405 128 W HN 0.649 nan 8.180 nan 0.000 0.513 129 H N 0.107 119.198 119.070 0.034 0.000 2.851 129 H HA 0.273 4.829 4.556 0.000 0.000 0.372 129 H C -0.746 174.420 175.328 -0.271 0.000 1.158 129 H CA -0.680 55.295 56.048 -0.121 0.000 1.159 129 H CB 2.384 32.076 29.762 -0.117 0.000 1.757 129 H HN 0.193 nan 8.280 nan 0.000 0.546 130 E N 1.676 121.611 120.200 -0.442 0.000 2.171 130 E HA 0.441 4.791 4.350 0.000 0.000 0.271 130 E C -0.838 175.434 176.600 -0.547 0.000 0.916 130 E CA -0.852 55.230 56.400 -0.530 0.000 0.774 130 E CB 2.668 31.963 29.700 -0.674 0.000 1.128 130 E HN 0.131 nan 8.360 nan 0.000 0.403 131 V N 4.246 123.984 119.914 -0.293 0.000 2.483 131 V HA 0.380 4.500 4.120 0.000 0.000 0.295 131 V C 0.025 176.020 176.094 -0.165 0.000 1.035 131 V CA -0.716 61.459 62.300 -0.207 0.000 0.896 131 V CB 1.426 33.172 31.823 -0.128 0.000 0.986 131 V HN 0.589 nan 8.190 nan 0.000 0.447 132 I N 5.559 126.065 120.570 -0.106 0.000 2.312 132 I HA 0.418 4.588 4.170 0.000 0.000 0.290 132 I C -0.819 175.246 176.117 -0.086 0.000 1.008 132 I CA -0.248 61.022 61.300 -0.050 0.000 1.226 132 I CB 1.189 39.220 38.000 0.052 0.000 1.371 132 I HN 0.357 nan 8.210 nan 0.000 0.468 133 L N 7.319 128.453 121.223 -0.148 0.000 2.333 133 L HA 0.588 4.928 4.340 0.000 0.000 0.269 133 L C -0.466 176.305 176.870 -0.166 0.000 1.010 133 L CA -0.541 54.193 54.840 -0.178 0.000 0.818 133 L CB 1.745 43.629 42.059 -0.293 0.000 1.306 133 L HN 0.327 nan 8.230 nan 0.000 0.430 134 I N 0.876 121.355 120.570 -0.152 0.000 2.545 134 I HA 0.245 4.415 4.170 0.000 0.000 0.292 134 I C -0.598 175.444 176.117 -0.127 0.000 1.040 134 I CA -0.520 60.686 61.300 -0.156 0.000 1.068 134 I CB 1.782 39.662 38.000 -0.201 0.000 1.251 134 I HN 0.555 nan 8.210 nan 0.000 0.424 135 D N 8.704 129.043 120.400 -0.101 0.000 2.374 135 D HA 0.185 4.825 4.640 0.000 0.000 0.240 135 D C -1.469 174.806 176.300 -0.042 0.000 1.229 135 D CA -1.854 52.120 54.000 -0.043 0.000 0.895 135 D CB 1.372 42.179 40.800 0.010 0.000 1.046 135 D HN 0.251 nan 8.370 nan 0.000 0.498 136 P HA -0.070 nan 4.420 nan 0.000 0.234 136 P C 0.403 177.684 177.300 -0.030 0.000 1.167 136 P CA 0.511 63.570 63.100 -0.069 0.000 0.763 136 P CB 0.575 32.234 31.700 -0.068 0.000 0.835 137 N N -1.627 117.072 118.700 -0.002 0.000 2.282 137 N HA -0.025 4.715 4.740 0.000 0.000 0.185 137 N C 0.612 176.125 175.510 0.005 0.000 1.099 137 N CA 0.117 53.166 53.050 -0.003 0.000 0.878 137 N CB -0.312 38.171 38.487 -0.007 0.000 0.993 137 N HN 0.284 nan 8.380 nan 0.000 0.481 138 H N 3.742 122.784 119.070 -0.047 0.000 2.767 138 H HA 0.107 4.663 4.556 0.000 0.000 0.316 138 H C -1.421 173.878 175.328 -0.048 0.000 1.059 138 H CA -1.383 54.638 56.048 -0.044 0.000 1.461 138 H CB 1.635 31.367 29.762 -0.049 0.000 1.475 138 H HN -0.013 nan 8.280 nan 0.000 0.531 139 P HA -0.143 nan 4.420 nan 0.000 0.221 139 P C 1.029 178.430 177.300 0.167 0.000 1.145 139 P CA 1.315 64.466 63.100 0.085 0.000 0.795 139 P CB 0.120 31.814 31.700 -0.009 0.000 0.775 140 A N -0.488 122.564 122.820 0.387 0.000 2.019 140 A HA -0.101 4.219 4.320 0.000 0.000 0.219 140 A C 2.245 179.821 177.584 -0.014 0.000 1.164 140 A CA 1.142 53.230 52.037 0.085 0.000 0.644 140 A CB -1.250 17.661 19.000 -0.148 0.000 0.805 140 A HN 0.194 nan 8.150 nan 0.000 0.449 141 I N -1.383 119.187 120.570 -0.001 0.000 2.927 141 I HA -0.131 4.039 4.170 0.000 0.000 0.268 141 I C 2.377 178.462 176.117 -0.052 0.000 1.153 141 I CA 0.448 61.709 61.300 -0.065 0.000 1.459 141 I CB -0.148 37.794 38.000 -0.097 0.000 1.149 141 I HN 0.327 nan 8.210 nan 0.000 0.443 142 Q N 0.738 120.529 119.800 -0.015 0.000 2.291 142 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 142 Q C 1.031 177.023 176.000 -0.013 0.000 0.976 142 Q CA 0.949 56.739 55.803 -0.021 0.000 0.875 142 Q CB -0.112 28.622 28.738 -0.007 0.000 0.927 142 Q HN 0.489 nan 8.270 nan 0.000 0.450 143 N N 0.583 119.279 118.700 -0.006 0.000 2.236 143 N HA -0.011 4.729 4.740 0.000 0.000 0.196 143 N C -0.487 175.018 175.510 -0.008 0.000 1.114 143 N CA 0.203 53.252 53.050 -0.003 0.000 0.859 143 N CB 0.494 38.984 38.487 0.004 0.000 0.982 143 N HN 0.175 nan 8.380 nan 0.000 0.493 144 D N 1.398 121.785 120.400 -0.023 0.000 2.295 144 D HA 0.043 4.683 4.640 0.000 0.000 0.248 144 D C 0.388 176.687 176.300 -0.001 0.000 1.154 144 D CA -0.156 53.829 54.000 -0.025 0.000 0.857 144 D CB 1.157 41.924 40.800 -0.055 0.000 1.117 144 D HN -0.010 nan 8.370 nan 0.000 0.468 145 D N 2.508 122.917 120.400 0.016 0.000 2.263 145 D HA -0.137 4.503 4.640 0.000 0.000 0.208 145 D C 0.575 176.923 176.300 0.080 0.000 0.971 145 D CA 0.936 54.962 54.000 0.042 0.000 0.867 145 D CB 0.472 41.291 40.800 0.032 0.000 0.929 145 D HN 0.545 nan 8.370 nan 0.000 0.492 146 D N -0.393 120.051 120.400 0.072 0.000 2.346 146 D HA 0.080 4.720 4.640 0.000 0.000 0.206 146 D C 1.949 178.371 176.300 0.203 0.000 1.001 146 D CA 0.167 54.245 54.000 0.131 0.000 0.871 146 D CB 0.702 41.549 40.800 0.079 0.000 0.943 146 D HN 0.264 nan 8.370 nan 0.000 0.518 147 L N 0.330 121.571 121.223 0.031 0.000 2.840 147 L HA 0.033 4.373 4.340 0.000 0.000 0.249 147 L C 2.066 178.677 176.870 -0.433 0.000 1.119 147 L CA 0.166 54.870 54.840 -0.226 0.000 0.930 147 L CB 0.200 42.130 42.059 -0.214 0.000 1.295 147 L HN -0.122 nan 8.230 nan 0.000 0.534 148 S N 0.893 116.494 115.700 -0.164 0.000 2.462 148 S HA -0.204 4.266 4.470 0.000 0.000 0.243 148 S C 1.772 176.307 174.600 -0.108 0.000 1.003 148 S CA 0.945 59.067 58.200 -0.130 0.000 0.970 148 S CB -0.698 62.487 63.200 -0.025 0.000 0.762 148 S HN 0.672 nan 8.310 nan 0.000 0.510 149 W N 0.948 122.245 121.300 -0.006 0.000 2.374 149 W HA 0.080 4.740 4.660 0.000 0.000 0.288 149 W C 1.681 178.198 176.519 -0.003 0.000 1.218 149 W CA 0.219 57.561 57.345 -0.004 0.000 1.245 149 W CB -0.883 28.573 29.460 -0.006 0.000 1.126 149 W HN 0.354 nan 8.180 nan 0.000 0.545 150 I N 1.261 121.301 120.570 -0.883 0.000 3.334 150 I HA -0.159 4.011 4.170 0.000 0.000 0.282 150 I C 1.304 177.240 176.117 -0.302 0.000 1.313 150 I CA 0.655 61.468 61.300 -0.811 0.000 1.396 150 I CB -0.112 37.108 38.000 -1.301 0.000 1.054 150 I HN -0.046 nan 8.210 nan 0.000 0.495 151 C N 1.019 120.208 119.300 -0.186 0.000 2.634 151 C HA 0.352 4.812 4.460 0.000 0.000 0.268 151 C C 1.621 176.599 174.990 -0.020 0.000 1.322 151 C CA -0.262 58.702 59.018 -0.091 0.000 1.737 151 C CB -1.404 26.291 27.740 -0.075 0.000 1.976 151 C HN 0.542 nan 8.230 nan 0.000 0.547 152 A N 1.499 124.333 122.820 0.024 0.000 2.520 152 A HA 0.120 4.440 4.320 0.000 0.000 0.235 152 A C 1.085 178.696 177.584 0.044 0.000 1.065 152 A CA 0.291 52.359 52.037 0.050 0.000 0.764 152 A CB 0.239 19.294 19.000 0.091 0.000 1.002 152 A HN 0.469 nan 8.150 nan 0.000 0.502 153 D N 1.127 121.550 120.400 0.038 0.000 2.149 153 D HA -0.179 4.461 4.640 0.000 0.000 0.198 153 D C 1.157 177.485 176.300 0.046 0.000 0.990 153 D CA 2.016 56.036 54.000 0.035 0.000 0.839 153 D CB -0.302 40.514 40.800 0.028 0.000 0.948 153 D HN 0.837 nan 8.370 nan 0.000 0.460 154 D N -0.014 120.418 120.400 0.055 0.000 2.392 154 D HA -0.117 4.523 4.640 0.000 0.000 0.228 154 D C 1.298 177.646 176.300 0.080 0.000 1.003 154 D CA 0.494 54.531 54.000 0.060 0.000 0.917 154 D CB -0.214 40.619 40.800 0.056 0.000 0.890 154 D HN 0.049 nan 8.370 nan 0.000 0.532 155 Q N -0.025 119.829 119.800 0.090 0.000 2.280 155 Q HA 0.320 4.660 4.340 0.000 0.000 0.201 155 Q C 0.156 176.204 176.000 0.081 0.000 0.890 155 Q CA -0.060 55.810 55.803 0.111 0.000 0.947 155 Q CB 0.647 29.469 28.738 0.140 0.000 1.081 155 Q HN 0.422 nan 8.270 nan 0.000 0.502 156 A N 1.592 124.454 122.820 0.071 0.000 2.488 156 A HA 0.120 4.440 4.320 0.000 0.000 0.249 156 A C 0.278 177.929 177.584 0.112 0.000 1.083 156 A CA -0.027 52.055 52.037 0.074 0.000 0.768 156 A CB 0.137 19.173 19.000 0.059 0.000 1.017 156 A HN 0.414 nan 8.150 nan 0.000 0.496 157 D N 0.727 121.219 120.400 0.154 0.000 2.882 157 D HA -0.240 4.400 4.640 0.000 0.000 0.229 157 D C 1.417 177.842 176.300 0.208 0.000 1.167 157 D CA 1.265 55.439 54.000 0.290 0.000 0.759 157 D CB -0.703 40.297 40.800 0.334 0.000 1.088 157 D HN 0.944 nan 8.370 nan 0.000 0.425 158 R N -0.097 120.465 120.500 0.103 0.000 2.133 158 R HA -0.167 4.173 4.340 0.000 0.000 0.247 158 R C 2.042 178.339 176.300 -0.006 0.000 1.151 158 R CA 1.669 57.808 56.100 0.065 0.000 0.971 158 R CB -0.820 29.527 30.300 0.078 0.000 0.866 158 R HN 0.292 nan 8.270 nan 0.000 0.447 159 V N 1.094 120.927 119.914 -0.134 0.000 2.407 159 V HA -0.185 3.935 4.120 0.000 0.000 0.248 159 V C 1.690 177.593 176.094 -0.318 0.000 1.055 159 V CA 1.588 63.710 62.300 -0.297 0.000 1.049 159 V CB -0.443 31.071 31.823 -0.516 0.000 0.662 159 V HN 0.351 nan 8.190 nan 0.000 0.455 160 F N 0.154 120.112 119.950 0.013 0.000 2.748 160 F HA 0.127 4.654 4.527 0.000 0.000 0.299 160 F C 2.210 178.015 175.800 0.008 0.000 1.154 160 F CA 0.637 58.642 58.000 0.008 0.000 1.446 160 F CB -0.100 38.905 39.000 0.008 0.000 1.112 160 F HN 0.057 nan 8.300 nan 0.000 0.584 161 R N -0.188 120.392 120.500 0.133 0.000 2.509 161 R HA 0.268 4.608 4.340 0.000 0.000 0.300 161 R C 1.216 177.542 176.300 0.043 0.000 0.985 161 R CA 0.413 56.566 56.100 0.090 0.000 1.092 161 R CB 0.468 30.820 30.300 0.088 0.000 1.237 161 R HN 0.223 nan 8.270 nan 0.000 0.546 162 G N 1.511 110.322 108.800 0.017 0.000 2.179 162 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 162 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 162 G C 0.585 175.483 174.900 -0.002 0.000 1.010 162 G CA 0.086 45.184 45.100 -0.003 0.000 0.736 162 G HN 0.323 nan 8.290 nan 0.000 0.513 163 L N 0.005 121.232 121.223 0.006 0.000 2.599 163 L HA 0.142 4.482 4.340 0.000 0.000 0.230 163 L C 1.791 178.669 176.870 0.013 0.000 1.141 163 L CA 0.461 55.310 54.840 0.015 0.000 0.877 163 L CB -0.310 41.773 42.059 0.041 0.000 1.009 163 L HN 0.262 nan 8.230 nan 0.000 0.447 164 T N -0.247 114.305 114.554 -0.005 0.000 2.766 164 T HA 0.206 4.556 4.350 0.000 0.000 0.295 164 T C 1.389 176.084 174.700 -0.008 0.000 1.024 164 T CA 0.416 62.513 62.100 -0.005 0.000 1.018 164 T CB 1.734 70.576 68.868 -0.042 0.000 1.002 164 T HN 0.328 nan 8.240 nan 0.000 0.532 165 G N 0.586 109.386 108.800 -0.000 0.000 2.402 165 G HA2 -0.077 3.883 3.960 0.000 0.000 0.216 165 G HA3 -0.077 3.883 3.960 0.000 0.000 0.216 165 G C 1.705 176.599 174.900 -0.010 0.000 1.162 165 G CA 0.800 45.898 45.100 -0.003 0.000 0.777 165 G HN 0.784 nan 8.290 nan 0.000 0.539 166 A N 0.688 123.496 122.820 -0.019 0.000 2.015 166 A HA 0.236 4.556 4.320 0.000 0.000 0.219 166 A C 2.597 180.162 177.584 -0.033 0.000 1.163 166 A CA 1.860 53.880 52.037 -0.029 0.000 0.646 166 A CB -0.734 18.232 19.000 -0.056 0.000 0.806 166 A HN 0.473 nan 8.150 nan 0.000 0.448 167 G N -0.377 108.403 108.800 -0.034 0.000 2.404 167 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 167 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 167 G C 1.760 176.649 174.900 -0.018 0.000 1.174 167 G CA 0.783 45.865 45.100 -0.030 0.000 0.780 167 G HN 0.535 nan 8.290 nan 0.000 0.537 168 R N -0.078 120.413 120.500 -0.016 0.000 2.115 168 R HA 0.070 4.410 4.340 0.000 0.000 0.230 168 R C 2.829 179.122 176.300 -0.011 0.000 1.111 168 R CA 0.912 57.004 56.100 -0.013 0.000 0.976 168 R CB -0.158 30.132 30.300 -0.016 0.000 0.870 168 R HN 0.273 nan 8.270 nan 0.000 0.445 169 R N 0.004 120.498 120.500 -0.010 0.000 2.062 169 R HA -0.073 4.267 4.340 0.000 0.000 0.229 169 R C 1.998 178.295 176.300 -0.005 0.000 1.128 169 R CA 1.513 57.610 56.100 -0.005 0.000 0.960 169 R CB -0.460 29.839 30.300 -0.001 0.000 0.855 169 R HN 0.157 nan 8.270 nan 0.000 0.432 170 N N 1.157 119.852 118.700 -0.009 0.000 2.348 170 N HA -0.147 4.593 4.740 0.000 0.000 0.185 170 N C 1.118 176.624 175.510 -0.006 0.000 1.019 170 N CA 1.082 54.127 53.050 -0.008 0.000 0.880 170 N CB 0.116 38.594 38.487 -0.016 0.000 0.965 170 N HN 0.086 nan 8.380 nan 0.000 0.437 171 R N -0.916 119.581 120.500 -0.006 0.000 2.334 171 R HA 0.174 4.514 4.340 0.000 0.000 0.220 171 R C 0.691 176.990 176.300 -0.002 0.000 0.917 171 R CA 0.527 56.625 56.100 -0.003 0.000 1.073 171 R CB 0.025 30.323 30.300 -0.003 0.000 1.056 171 R HN 0.276 nan 8.270 nan 0.000 0.506 172 G N 1.350 110.149 108.800 -0.002 0.000 2.176 172 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 172 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 172 G C 0.450 175.348 174.900 -0.003 0.000 1.024 172 G CA -0.034 45.065 45.100 -0.002 0.000 0.755 172 G HN 0.331 nan 8.290 nan 0.000 0.507 173 L N 0.198 121.418 121.223 -0.005 0.000 2.592 173 L HA 0.151 4.491 4.340 0.000 0.000 0.227 173 L C 2.531 179.396 176.870 -0.009 0.000 1.127 173 L CA 0.672 55.508 54.840 -0.008 0.000 0.884 173 L CB 0.082 42.135 42.059 -0.010 0.000 1.065 173 L HN 0.256 nan 8.230 nan 0.000 0.457 174 S N 0.234 115.930 115.700 -0.007 0.000 2.359 174 S HA -0.075 4.395 4.470 0.000 0.000 0.224 174 S C 1.280 175.876 174.600 -0.007 0.000 1.035 174 S CA 1.075 59.271 58.200 -0.006 0.000 1.018 174 S CB -0.309 62.889 63.200 -0.003 0.000 0.876 174 S HN 0.533 nan 8.310 nan 0.000 0.448 175 G N 0.485 109.282 108.800 -0.005 0.000 2.390 175 G HA2 0.361 4.321 3.960 0.000 0.000 0.270 175 G HA3 0.361 4.321 3.960 0.000 0.000 0.270 175 G C 0.229 175.125 174.900 -0.006 0.000 1.211 175 G CA -0.529 44.568 45.100 -0.005 0.000 0.842 175 G HN 0.281 nan 8.290 nan 0.000 0.519 176 K N 1.577 121.972 120.400 -0.007 0.000 2.361 176 K HA 0.144 4.464 4.320 0.000 0.000 0.194 176 K C 1.613 178.209 176.600 -0.006 0.000 1.032 176 K CA 0.417 56.700 56.287 -0.008 0.000 1.048 176 K CB 0.945 33.439 32.500 -0.010 0.000 0.842 176 K HN 0.525 nan 8.250 nan 0.000 0.526 177 G N 1.247 110.044 108.800 -0.005 0.000 3.410 177 G HA2 0.092 4.052 3.960 0.000 0.000 0.189 177 G HA3 0.092 4.052 3.960 0.000 0.000 0.189 177 G C -0.833 174.066 174.900 -0.003 0.000 1.404 177 G CA -0.434 44.663 45.100 -0.004 0.000 0.898 177 G HN -0.047 nan 8.290 nan 0.000 0.650 178 K N 0.557 120.956 120.400 -0.002 0.000 2.524 178 K HA 0.309 4.629 4.320 0.000 0.000 0.279 178 K C 1.133 177.733 176.600 -0.001 0.000 0.993 178 K CA 1.219 57.505 56.287 -0.001 0.000 1.030 178 K CB 0.116 32.616 32.500 -0.001 0.000 0.891 178 K HN 1.077 nan 8.250 nan 0.000 0.488 179 G N 1.688 110.487 108.800 -0.001 0.000 2.258 179 G HA2 -0.299 3.661 3.960 0.000 0.000 0.233 179 G HA3 -0.299 3.661 3.960 0.000 0.000 0.233 179 G C 0.389 175.289 174.900 -0.001 0.000 1.006 179 G CA 0.463 45.563 45.100 -0.000 0.000 0.620 179 G HN 0.753 nan 8.290 nan 0.000 0.511 180 S N 0.272 115.971 115.700 -0.002 0.000 2.573 180 S HA 0.458 4.928 4.470 0.000 0.000 0.244 180 S C 1.211 175.809 174.600 -0.002 0.000 0.984 180 S CA 0.809 59.008 58.200 -0.002 0.000 1.001 180 S CB 0.706 63.904 63.200 -0.003 0.000 0.788 180 S HN 0.365 nan 8.310 nan 0.000 0.456 181 E N 2.670 122.869 120.200 -0.002 0.000 2.110 181 E HA -0.061 4.289 4.350 0.000 0.000 0.193 181 E C 1.443 178.042 176.600 -0.001 0.000 0.988 181 E CA 1.153 57.553 56.400 -0.001 0.000 0.804 181 E CB -0.087 29.612 29.700 -0.001 0.000 0.745 181 E HN 0.633 nan 8.360 nan 0.000 0.458 182 K N -0.253 120.146 120.400 -0.001 0.000 2.373 182 K HA 0.155 4.475 4.320 0.000 0.000 0.202 182 K C 1.267 177.867 176.600 -0.000 0.000 1.025 182 K CA 0.776 57.063 56.287 -0.000 0.000 1.115 182 K CB 0.907 33.407 32.500 0.000 0.000 0.858 182 K HN 0.189 nan 8.250 nan 0.000 0.525 183 T N -1.765 112.789 114.554 -0.001 0.000 3.045 183 T HA 0.066 4.416 4.350 0.000 0.000 0.239 183 T C 1.033 175.731 174.700 -0.002 0.000 1.008 183 T CA -0.194 61.905 62.100 -0.001 0.000 1.143 183 T CB 0.128 68.995 68.868 -0.002 0.000 0.894 183 T HN 0.004 nan 8.240 nan 0.000 0.451 184 R N 2.740 123.238 120.500 -0.003 0.000 2.410 184 R HA 0.350 4.690 4.340 0.000 0.000 0.288 184 R C -1.719 174.579 176.300 -0.003 0.000 1.051 184 R CA -1.833 54.265 56.100 -0.004 0.000 1.021 184 R CB 1.072 31.368 30.300 -0.006 0.000 1.032 184 R HN 0.125 nan 8.270 nan 0.000 0.481 185 P HA 0.023 nan 4.420 nan 0.000 0.240 185 P C -0.774 176.525 177.300 -0.001 0.000 1.190 185 P CA 0.448 63.546 63.100 -0.003 0.000 0.781 185 P CB 0.508 32.206 31.700 -0.003 0.000 0.931 186 S N -1.983 113.717 115.700 0.000 0.000 2.567 186 S HA 0.310 4.780 4.470 0.000 0.000 0.270 186 S C 0.513 175.114 174.600 0.003 0.000 1.152 186 S CA -0.833 57.368 58.200 0.002 0.000 0.835 186 S CB 0.514 63.717 63.200 0.005 0.000 1.115 186 S HN -0.146 nan 8.310 nan 0.000 0.459 187 L N 1.005 122.231 121.223 0.004 0.000 2.056 187 L HA 0.067 4.407 4.340 0.000 0.000 0.207 187 L C 2.958 179.830 176.870 0.004 0.000 1.078 187 L CA 1.399 56.241 54.840 0.004 0.000 0.749 187 L CB -0.416 41.646 42.059 0.005 0.000 0.901 187 L HN 0.839 nan 8.230 nan 0.000 0.433 188 R N 0.251 120.755 120.500 0.006 0.000 2.075 188 R HA -0.168 4.172 4.340 0.000 0.000 0.232 188 R C 2.613 178.915 176.300 0.005 0.000 1.126 188 R CA 1.701 57.805 56.100 0.006 0.000 0.963 188 R CB -0.162 30.142 30.300 0.008 0.000 0.858 188 R HN 0.425 nan 8.270 nan 0.000 0.435 189 S N 0.184 115.886 115.700 0.004 0.000 2.419 189 S HA -0.059 4.411 4.470 0.000 0.000 0.233 189 S C 1.173 175.774 174.600 0.002 0.000 1.016 189 S CA 0.986 59.188 58.200 0.003 0.000 0.974 189 S CB -0.161 63.040 63.200 0.003 0.000 0.786 189 S HN 0.344 nan 8.310 nan 0.000 0.492 190 N N 1.443 120.144 118.700 0.002 0.000 2.322 190 N HA 0.207 4.947 4.740 0.000 0.000 0.216 190 N C 1.057 176.568 175.510 0.002 0.000 1.144 190 N CA 0.675 53.726 53.050 0.001 0.000 0.830 190 N CB 0.277 38.764 38.487 0.001 0.000 1.034 190 N HN 0.695 nan 8.380 nan 0.000 0.484 191 G N 0.546 109.348 108.800 0.002 0.000 2.153 191 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 191 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 191 G C 0.748 175.649 174.900 0.002 0.000 0.994 191 G CA 0.486 45.587 45.100 0.002 0.000 0.698 191 G HN 0.663 nan 8.290 nan 0.000 0.521 192 G N -0.767 108.035 108.800 0.003 0.000 2.295 192 G HA2 -0.232 3.728 3.960 0.000 0.000 0.287 192 G HA3 -0.232 3.728 3.960 0.000 0.000 0.287 192 G C 0.584 175.485 174.900 0.002 0.000 1.055 192 G CA 1.240 46.342 45.100 0.003 0.000 0.922 192 G HN 1.129 nan 8.290 nan 0.000 0.503 193 K N -0.293 120.109 120.400 0.002 0.000 2.413 193 K HA 0.323 4.643 4.320 0.000 0.000 0.204 193 K C 1.748 178.349 176.600 0.001 0.000 1.041 193 K CA 0.001 56.289 56.287 0.001 0.000 1.082 193 K CB 0.986 33.487 32.500 0.001 0.000 0.871 193 K HN 0.434 nan 8.250 nan 0.000 0.535 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.001 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925