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 2gr9_1_D DATA FIRST_RESID -1 DATA SEQUENCE RGMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.280 176.300 -0.034 0.000 0.893 -1 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 -1 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 0 G N 1.242 110.013 108.800 -0.047 0.000 4.100 0 G HA2 0.252 4.211 3.960 -0.002 0.000 0.294 0 G HA3 0.252 4.211 3.960 -0.002 0.000 0.294 0 G C 0.007 174.862 174.900 -0.075 0.000 1.040 0 G CA -0.327 44.742 45.100 -0.051 0.000 0.829 0 G HN -0.065 nan 8.290 nan 0.000 0.505 1 M N 1.509 121.060 119.600 -0.081 0.000 2.250 1 M HA 0.451 4.930 4.480 -0.002 0.000 0.325 1 M C -0.583 175.648 176.300 -0.116 0.000 1.084 1 M CA 0.722 55.956 55.300 -0.110 0.000 1.161 1 M CB 0.684 33.214 32.600 -0.117 0.000 1.481 1 M HN 0.038 nan 8.290 nan 0.000 0.449 2 S N 2.849 118.460 115.700 -0.148 0.000 2.541 2 S HA 0.714 5.183 4.470 -0.002 0.000 0.280 2 S C -1.202 173.318 174.600 -0.133 0.000 1.112 2 S CA -0.903 57.208 58.200 -0.149 0.000 0.925 2 S CB 2.093 65.142 63.200 -0.253 0.000 1.067 2 S HN 0.596 nan 8.310 nan 0.000 0.479 3 V N 1.397 121.277 119.914 -0.057 0.000 2.769 3 V HA 0.932 5.051 4.120 -0.002 0.000 0.312 3 V C 0.381 176.486 176.094 0.017 0.000 1.061 3 V CA -0.485 61.778 62.300 -0.061 0.000 0.931 3 V CB 2.134 33.904 31.823 -0.088 0.000 1.010 3 V HN 1.032 nan 8.190 nan 0.000 0.433 4 G N 1.751 110.512 108.800 -0.066 0.000 2.638 4 G HA2 0.717 4.676 3.960 -0.002 0.000 0.302 4 G HA3 0.717 4.676 3.960 -0.002 0.000 0.302 4 G C -1.749 173.077 174.900 -0.123 0.000 1.365 4 G CA -0.392 44.715 45.100 0.012 0.000 0.987 4 G HN 0.377 nan 8.290 nan 0.000 0.495 5 F N 1.496 121.560 119.950 0.191 0.000 2.403 5 F HA 0.429 4.955 4.527 -0.002 0.000 0.355 5 F C 0.501 176.377 175.800 0.127 0.000 1.119 5 F CA -0.595 57.519 58.000 0.190 0.000 1.007 5 F CB 1.990 41.067 39.000 0.128 0.000 1.194 5 F HN 0.156 nan 8.300 nan 0.000 0.443 6 I N 3.943 124.662 120.570 0.247 0.000 2.347 6 I HA 0.434 4.603 4.170 -0.002 0.000 0.294 6 I C 0.546 176.763 176.117 0.166 0.000 1.090 6 I CA 0.271 61.670 61.300 0.166 0.000 1.314 6 I CB -0.024 38.044 38.000 0.115 0.000 1.423 6 I HN 0.793 nan 8.210 nan 0.000 0.503 7 G N 4.318 113.199 108.800 0.135 0.000 3.209 7 G HA2 0.079 4.038 3.960 -0.002 0.000 0.686 7 G HA3 0.079 4.038 3.960 -0.002 0.000 0.686 7 G C -0.184 174.778 174.900 0.103 0.000 1.065 7 G CA -0.412 44.746 45.100 0.096 0.000 0.812 7 G HN 0.881 nan 8.290 nan 0.000 0.573 8 A N 1.796 124.648 122.820 0.052 0.000 3.656 8 A HA 1.115 5.434 4.320 -0.002 0.000 0.151 8 A C 2.134 179.718 177.584 -0.000 0.000 1.657 8 A CA 1.695 53.744 52.037 0.019 0.000 1.148 8 A CB -0.559 18.440 19.000 -0.003 0.000 1.569 8 A HN 3.130 nan 8.150 nan 0.000 0.709 9 G N -3.118 105.673 108.800 -0.014 0.000 2.710 9 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.668 9 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.668 9 G C 0.102 175.005 174.900 0.006 0.000 1.320 9 G CA 0.488 45.582 45.100 -0.010 0.000 0.860 9 G HN 0.729 nan 8.290 nan 0.000 0.538 10 Q N -0.854 118.956 119.800 0.016 0.000 1.895 10 Q HA -0.066 4.273 4.340 -0.002 0.000 0.217 10 Q C 2.843 178.851 176.000 0.014 0.000 1.003 10 Q CA 2.404 58.238 55.803 0.051 0.000 0.871 10 Q CB -0.556 28.203 28.738 0.035 0.000 0.941 10 Q HN 1.059 nan 8.270 nan 0.000 0.421 11 L N 0.228 121.434 121.223 -0.029 0.000 2.151 11 L HA -0.255 4.084 4.340 -0.002 0.000 0.215 11 L C 1.837 178.593 176.870 -0.190 0.000 1.084 11 L CA 2.345 57.137 54.840 -0.081 0.000 0.764 11 L CB -1.280 40.760 42.059 -0.033 0.000 0.891 11 L HN 0.314 nan 8.230 nan 0.000 0.435 12 A N -0.910 121.792 122.820 -0.196 0.000 1.832 12 A HA -0.259 4.060 4.320 -0.002 0.000 0.214 12 A C 2.223 179.485 177.584 -0.537 0.000 1.200 12 A CA 1.654 53.396 52.037 -0.492 0.000 0.610 12 A CB -1.299 17.539 19.000 -0.270 0.000 0.842 12 A HN 0.487 nan 8.150 nan 0.000 0.444 13 F N 1.391 121.124 119.950 -0.360 0.000 2.120 13 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 13 F C 2.436 178.084 175.800 -0.253 0.000 1.095 13 F CA 1.160 59.001 58.000 -0.265 0.000 1.249 13 F CB -0.836 38.068 39.000 -0.161 0.000 0.995 13 F HN 0.288 nan 8.300 nan 0.000 0.480 14 A N 0.995 123.543 122.820 -0.452 0.000 1.842 14 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 14 A C 2.352 179.615 177.584 -0.536 0.000 1.206 14 A CA 2.315 54.042 52.037 -0.516 0.000 0.630 14 A CB -1.443 17.390 19.000 -0.280 0.000 0.839 14 A HN 0.481 nan 8.150 nan 0.000 0.447 15 L N -0.736 120.187 121.223 -0.500 0.000 2.079 15 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 15 L C 3.085 179.695 176.870 -0.432 0.000 1.081 15 L CA 1.109 55.593 54.840 -0.593 0.000 0.752 15 L CB -0.526 41.272 42.059 -0.436 0.000 0.896 15 L HN 0.488 nan 8.230 nan 0.000 0.433 16 A N -0.066 122.466 122.820 -0.480 0.000 1.917 16 A HA -0.297 4.022 4.320 -0.002 0.000 0.219 16 A C 2.419 179.930 177.584 -0.121 0.000 1.182 16 A CA 2.338 54.237 52.037 -0.231 0.000 0.633 16 A CB -0.446 18.399 19.000 -0.258 0.000 0.819 16 A HN 0.399 nan 8.150 nan 0.000 0.448 17 K N -1.143 119.048 120.400 -0.349 0.000 2.067 17 K HA 0.026 4.345 4.320 -0.002 0.000 0.203 17 K C 2.145 178.621 176.600 -0.206 0.000 1.048 17 K CA 1.028 57.139 56.287 -0.292 0.000 0.954 17 K CB -0.580 31.585 32.500 -0.559 0.000 0.737 17 K HN 0.324 nan 8.250 nan 0.000 0.444 18 G N 1.102 109.713 108.800 -0.314 0.000 2.574 18 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 18 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 18 G C 1.391 176.214 174.900 -0.129 0.000 1.173 18 G CA 1.222 46.158 45.100 -0.274 0.000 0.772 18 G HN 0.335 nan 8.290 nan 0.000 0.585 19 F N 1.086 121.002 119.950 -0.058 0.000 2.095 19 F HA -0.140 4.386 4.527 -0.002 0.000 0.298 19 F C 3.230 179.027 175.800 -0.004 0.000 1.104 19 F CA 1.312 59.306 58.000 -0.010 0.000 1.232 19 F CB -0.575 38.441 39.000 0.027 0.000 0.987 19 F HN 0.084 nan 8.300 nan 0.000 0.475 20 T N 0.236 114.900 114.554 0.184 0.000 2.580 20 T HA -0.302 4.047 4.350 -0.002 0.000 0.265 20 T C 2.199 176.936 174.700 0.062 0.000 1.063 20 T CA 1.541 63.702 62.100 0.102 0.000 1.170 20 T CB -0.859 68.043 68.868 0.058 0.000 0.863 20 T HN 0.342 nan 8.240 nan 0.000 0.418 21 A N 1.646 124.481 122.820 0.024 0.000 1.908 21 A HA 0.073 4.392 4.320 -0.002 0.000 0.218 21 A C 2.668 180.268 177.584 0.026 0.000 1.181 21 A CA 2.092 54.134 52.037 0.008 0.000 0.627 21 A CB -1.271 17.714 19.000 -0.025 0.000 0.818 21 A HN 0.565 nan 8.150 nan 0.000 0.445 22 A N -1.802 121.045 122.820 0.044 0.000 2.084 22 A HA 0.244 4.563 4.320 -0.002 0.000 0.221 22 A C 2.183 179.808 177.584 0.068 0.000 1.161 22 A CA 1.750 53.825 52.037 0.064 0.000 0.653 22 A CB -1.202 17.866 19.000 0.113 0.000 0.802 22 A HN 2.096 nan 8.150 nan 0.000 0.457 23 G N -2.488 106.354 108.800 0.070 0.000 2.148 23 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.254 23 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.254 23 G C 0.926 175.862 174.900 0.060 0.000 0.981 23 G CA 0.722 45.854 45.100 0.054 0.000 0.670 23 G HN 0.791 nan 8.290 nan 0.000 0.528 24 V N -0.261 119.707 119.914 0.089 0.000 2.233 24 V HA 0.068 4.187 4.120 -0.002 0.000 0.247 24 V C 1.850 177.960 176.094 0.026 0.000 1.050 24 V CA 2.321 64.659 62.300 0.063 0.000 1.010 24 V CB -0.488 31.388 31.823 0.087 0.000 0.637 24 V HN 0.485 nan 8.190 nan 0.000 0.444 25 L N -1.886 119.359 121.223 0.037 0.000 2.235 25 L HA 0.805 5.144 4.340 -0.002 0.000 0.260 25 L C -0.016 176.895 176.870 0.068 0.000 1.025 25 L CA -0.633 54.228 54.840 0.035 0.000 0.836 25 L CB 1.449 43.513 42.059 0.009 0.000 1.395 25 L HN 0.145 nan 8.230 nan 0.000 0.443 26 A N -0.237 122.642 122.820 0.098 0.000 2.242 26 A HA 0.718 5.037 4.320 -0.002 0.000 0.304 26 A C 0.846 178.501 177.584 0.118 0.000 1.100 26 A CA 0.311 52.394 52.037 0.077 0.000 0.860 26 A CB 0.809 19.853 19.000 0.073 0.000 1.168 26 A HN 0.856 nan 8.150 nan 0.000 0.503 27 A N -0.386 122.463 122.820 0.050 0.000 1.872 27 A HA -0.080 4.239 4.320 -0.002 0.000 0.214 27 A C 1.511 179.209 177.584 0.190 0.000 1.187 27 A CA 1.594 53.688 52.037 0.095 0.000 0.614 27 A CB -1.317 17.706 19.000 0.039 0.000 0.826 27 A HN 1.090 nan 8.150 nan 0.000 0.442 28 H N -2.443 116.671 119.070 0.073 0.000 2.832 28 H HA 0.318 4.873 4.556 -0.002 0.000 0.297 28 H C 0.110 175.506 175.328 0.114 0.000 1.103 28 H CA 0.184 56.281 56.048 0.081 0.000 1.201 28 H CB 0.033 29.833 29.762 0.063 0.000 1.291 28 H HN 0.128 nan 8.280 nan 0.000 0.614 29 K N 1.351 121.950 120.400 0.332 0.000 2.644 29 K HA 0.212 4.531 4.320 -0.002 0.000 0.198 29 K C -0.912 175.841 176.600 0.254 0.000 1.113 29 K CA -0.197 56.235 56.287 0.242 0.000 1.073 29 K CB 1.022 33.639 32.500 0.197 0.000 0.811 29 K HN 0.308 nan 8.250 nan 0.000 0.508 30 I N 1.100 121.832 120.570 0.270 0.000 2.582 30 I HA 0.413 4.582 4.170 -0.002 0.000 0.292 30 I C -0.620 175.617 176.117 0.199 0.000 1.066 30 I CA -0.948 60.513 61.300 0.268 0.000 1.053 30 I CB 1.886 40.060 38.000 0.289 0.000 1.241 30 I HN -0.005 nan 8.210 nan 0.000 0.421 31 M N 5.002 124.718 119.600 0.194 0.000 2.311 31 M HA 0.771 5.250 4.480 -0.002 0.000 0.325 31 M C -1.038 175.368 176.300 0.176 0.000 1.061 31 M CA -0.157 55.172 55.300 0.049 0.000 0.957 31 M CB 1.853 34.419 32.600 -0.056 0.000 1.646 31 M HN 0.684 nan 8.290 nan 0.000 0.434 32 A N 2.891 125.787 122.820 0.126 0.000 2.374 32 A HA 0.767 5.087 4.320 -0.002 0.000 0.305 32 A C -1.041 176.593 177.584 0.082 0.000 1.053 32 A CA -0.714 51.420 52.037 0.163 0.000 0.726 32 A CB 1.149 20.234 19.000 0.142 0.000 1.229 32 A HN 0.711 nan 8.150 nan 0.000 0.431 33 S N 2.102 117.858 115.700 0.093 0.000 2.400 33 S HA 0.340 4.809 4.470 -0.002 0.000 0.295 33 S C 0.550 175.165 174.600 0.025 0.000 1.113 33 S CA -0.178 58.050 58.200 0.048 0.000 1.064 33 S CB 0.434 63.673 63.200 0.065 0.000 0.990 33 S HN 1.018 nan 8.310 nan 0.000 0.502 34 S N 3.618 119.311 115.700 -0.012 0.000 2.955 34 S HA 0.233 4.703 4.470 -0.002 0.000 0.294 34 S C -1.434 173.147 174.600 -0.031 0.000 1.198 34 S CA -1.216 56.971 58.200 -0.022 0.000 1.008 34 S CB 0.287 63.465 63.200 -0.036 0.000 1.279 34 S HN 0.476 nan 8.310 nan 0.000 0.508 35 P HA 0.013 nan 4.420 nan 0.000 0.223 35 P C -0.172 177.116 177.300 -0.019 0.000 1.144 35 P CA 1.058 64.151 63.100 -0.013 0.000 0.783 35 P CB 0.115 31.816 31.700 0.002 0.000 0.771 36 D N -1.316 119.071 120.400 -0.022 0.000 2.592 36 D HA 0.370 5.009 4.640 -0.002 0.000 0.263 36 D C -0.203 176.079 176.300 -0.031 0.000 1.132 36 D CA -0.454 53.531 54.000 -0.024 0.000 0.996 36 D CB 1.514 42.302 40.800 -0.019 0.000 1.442 36 D HN -0.204 nan 8.370 nan 0.000 0.486 37 M N 2.480 122.061 119.600 -0.032 0.000 2.126 37 M HA 0.117 4.596 4.480 -0.002 0.000 0.217 37 M C -1.464 174.812 176.300 -0.040 0.000 0.873 37 M CA -0.526 54.752 55.300 -0.038 0.000 0.707 37 M CB 0.495 33.074 32.600 -0.036 0.000 1.515 37 M HN 0.278 nan 8.290 nan 0.000 0.369 38 D N 2.316 122.688 120.400 -0.045 0.000 2.280 38 D HA 0.223 4.862 4.640 -0.002 0.000 0.236 38 D C 1.095 177.354 176.300 -0.068 0.000 1.082 38 D CA -0.503 53.467 54.000 -0.050 0.000 0.834 38 D CB 1.692 42.465 40.800 -0.045 0.000 1.100 38 D HN 0.398 nan 8.370 nan 0.000 0.486 39 L N 2.088 123.272 121.223 -0.066 0.000 2.113 39 L HA -0.378 3.961 4.340 -0.002 0.000 0.221 39 L C 2.495 179.294 176.870 -0.117 0.000 1.084 39 L CA 2.166 56.957 54.840 -0.082 0.000 0.787 39 L CB -0.904 41.114 42.059 -0.069 0.000 0.893 39 L HN 0.615 nan 8.230 nan 0.000 0.440 40 A N -0.009 122.744 122.820 -0.111 0.000 2.673 40 A HA -0.277 4.042 4.320 -0.002 0.000 0.193 40 A C 2.181 179.635 177.584 -0.217 0.000 1.078 40 A CA 2.794 54.746 52.037 -0.142 0.000 0.969 40 A CB -1.299 17.642 19.000 -0.098 0.000 0.792 40 A HN 0.400 nan 8.150 nan 0.000 0.564 41 T N -0.517 113.930 114.554 -0.179 0.000 2.559 41 T HA -0.073 4.276 4.350 -0.002 0.000 0.251 41 T C 1.921 176.507 174.700 -0.191 0.000 1.122 41 T CA 2.045 64.020 62.100 -0.209 0.000 1.231 41 T CB -1.049 67.761 68.868 -0.096 0.000 0.881 41 T HN 0.277 nan 8.240 nan 0.000 0.397 42 V N 1.524 121.372 119.914 -0.109 0.000 2.265 42 V HA -0.271 3.848 4.120 -0.002 0.000 0.259 42 V C 2.685 178.723 176.094 -0.092 0.000 1.084 42 V CA 2.441 64.694 62.300 -0.080 0.000 1.076 42 V CB -1.211 30.578 31.823 -0.057 0.000 0.680 42 V HN 0.584 nan 8.190 nan 0.000 0.452 43 S N -0.833 114.801 115.700 -0.109 0.000 2.406 43 S HA -0.072 4.397 4.470 -0.002 0.000 0.228 43 S C 2.091 176.611 174.600 -0.132 0.000 1.020 43 S CA 1.315 59.455 58.200 -0.101 0.000 0.965 43 S CB -0.306 62.839 63.200 -0.092 0.000 0.798 43 S HN 0.679 nan 8.310 nan 0.000 0.488 44 A N 1.853 124.538 122.820 -0.224 0.000 1.883 44 A HA -0.026 4.293 4.320 -0.002 0.000 0.217 44 A C 2.133 179.601 177.584 -0.192 0.000 1.186 44 A CA 1.647 53.495 52.037 -0.316 0.000 0.624 44 A CB -0.989 17.580 19.000 -0.718 0.000 0.822 44 A HN 0.566 nan 8.150 nan 0.000 0.444 45 L N -1.117 120.017 121.223 -0.149 0.000 1.971 45 L HA -0.289 4.050 4.340 -0.002 0.000 0.215 45 L C 2.810 179.684 176.870 0.006 0.000 1.072 45 L CA 2.000 56.838 54.840 -0.003 0.000 0.758 45 L CB -0.659 41.406 42.059 0.010 0.000 0.889 45 L HN 0.365 nan 8.230 nan 0.000 0.433 46 R N 0.239 120.728 120.500 -0.020 0.000 2.165 46 R HA -0.263 4.076 4.340 -0.002 0.000 0.254 46 R C 2.314 178.616 176.300 0.002 0.000 1.153 46 R CA 2.127 58.222 56.100 -0.008 0.000 0.971 46 R CB -0.360 29.926 30.300 -0.023 0.000 0.878 46 R HN 0.474 nan 8.270 nan 0.000 0.449 47 K N -0.043 120.352 120.400 -0.009 0.000 2.076 47 K HA -0.065 4.254 4.320 -0.002 0.000 0.204 47 K C 2.086 178.701 176.600 0.026 0.000 1.051 47 K CA 1.142 57.430 56.287 0.001 0.000 0.949 47 K CB -0.173 32.318 32.500 -0.015 0.000 0.726 47 K HN 0.141 nan 8.250 nan 0.000 0.443 48 M N -0.043 119.585 119.600 0.048 0.000 2.195 48 M HA -0.185 4.294 4.480 -0.002 0.000 0.260 48 M C 1.011 177.351 176.300 0.067 0.000 1.066 48 M CA 2.153 57.503 55.300 0.083 0.000 1.089 48 M CB 0.038 32.729 32.600 0.152 0.000 1.377 48 M HN 0.478 nan 8.290 nan 0.000 0.411 49 G N -1.064 107.773 108.800 0.062 0.000 2.284 49 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.201 49 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.201 49 G C 0.054 175.008 174.900 0.091 0.000 0.998 49 G CA -0.041 45.099 45.100 0.067 0.000 0.651 49 G HN 0.337 nan 8.290 nan 0.000 0.489 50 V N 2.250 122.221 119.914 0.096 0.000 2.901 50 V HA 0.227 4.346 4.120 -0.002 0.000 0.307 50 V C 0.882 177.019 176.094 0.071 0.000 1.084 50 V CA 0.579 62.943 62.300 0.107 0.000 1.184 50 V CB 1.105 32.997 31.823 0.116 0.000 0.941 50 V HN 0.322 nan 8.190 nan 0.000 0.493 51 K N 5.273 125.705 120.400 0.052 0.000 2.172 51 K HA 0.584 4.903 4.320 -0.002 0.000 0.276 51 K C -0.975 175.611 176.600 -0.022 0.000 1.013 51 K CA -0.364 55.917 56.287 -0.009 0.000 0.913 51 K CB 1.155 33.603 32.500 -0.085 0.000 1.055 51 K HN 0.434 nan 8.250 nan 0.000 0.461 52 L N 1.646 122.855 121.223 -0.023 0.000 2.362 52 L HA 0.518 4.857 4.340 -0.002 0.000 0.271 52 L C -0.338 176.505 176.870 -0.044 0.000 1.002 52 L CA -0.663 54.163 54.840 -0.024 0.000 0.818 52 L CB 2.282 44.330 42.059 -0.019 0.000 1.298 52 L HN 0.594 nan 8.230 nan 0.000 0.420 53 T N 1.645 116.167 114.554 -0.054 0.000 3.172 53 T HA 0.248 4.597 4.350 -0.002 0.000 0.320 53 T C -2.171 172.432 174.700 -0.161 0.000 1.085 53 T CA -0.595 61.448 62.100 -0.095 0.000 1.052 53 T CB 2.481 71.336 68.868 -0.023 0.000 1.107 53 T HN 0.393 nan 8.240 nan 0.000 0.458 54 P HA -0.070 nan 4.420 nan 0.000 0.226 54 P C -0.042 177.098 177.300 -0.266 0.000 1.153 54 P CA 0.623 63.534 63.100 -0.316 0.000 0.777 54 P CB 0.041 31.511 31.700 -0.384 0.000 0.794 55 H N 0.982 120.064 119.070 0.019 0.000 2.846 55 H HA 0.191 4.746 4.556 -0.002 0.000 0.278 55 H C 1.334 176.679 175.328 0.028 0.000 1.117 55 H CA -0.391 55.670 56.048 0.023 0.000 1.406 55 H CB 0.008 29.781 29.762 0.018 0.000 1.445 55 H HN 0.092 nan 8.280 nan 0.000 0.469 56 N N 2.904 121.678 118.700 0.125 0.000 2.094 56 N HA -0.162 4.577 4.740 -0.002 0.000 0.191 56 N C 1.511 177.074 175.510 0.088 0.000 1.023 56 N CA 1.087 54.191 53.050 0.091 0.000 0.857 56 N CB 0.242 38.774 38.487 0.076 0.000 1.013 56 N HN 0.535 nan 8.380 nan 0.000 0.426 57 K N 1.276 121.728 120.400 0.086 0.000 2.044 57 K HA -0.145 4.174 4.320 -0.002 0.000 0.210 57 K C 1.880 178.527 176.600 0.078 0.000 1.049 57 K CA 1.083 57.405 56.287 0.059 0.000 0.927 57 K CB -0.166 32.356 32.500 0.037 0.000 0.713 57 K HN 0.311 nan 8.250 nan 0.000 0.443 58 E N 0.155 120.415 120.200 0.100 0.000 2.130 58 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 58 E C 1.980 178.649 176.600 0.114 0.000 0.998 58 E CA 1.535 57.996 56.400 0.101 0.000 0.806 58 E CB -0.058 29.708 29.700 0.110 0.000 0.738 58 E HN 0.319 nan 8.360 nan 0.000 0.459 59 T N 0.585 115.201 114.554 0.103 0.000 2.643 59 T HA -0.150 4.199 4.350 -0.002 0.000 0.264 59 T C 2.090 176.884 174.700 0.155 0.000 1.045 59 T CA 1.491 63.660 62.100 0.114 0.000 1.155 59 T CB -0.306 68.622 68.868 0.101 0.000 0.863 59 T HN -0.002 nan 8.240 nan 0.000 0.420 60 V N 2.036 122.037 119.914 0.145 0.000 2.282 60 V HA -0.299 3.820 4.120 -0.002 0.000 0.249 60 V C 2.596 178.888 176.094 0.331 0.000 1.057 60 V CA 1.894 64.331 62.300 0.228 0.000 1.032 60 V CB -0.951 30.936 31.823 0.107 0.000 0.645 60 V HN 0.569 nan 8.190 nan 0.000 0.447 61 Q N -0.565 119.349 119.800 0.190 0.000 2.084 61 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 61 Q C 1.843 177.936 176.000 0.155 0.000 0.978 61 Q CA 1.426 57.327 55.803 0.163 0.000 0.844 61 Q CB -0.281 28.521 28.738 0.107 0.000 0.898 61 Q HN 0.689 nan 8.270 nan 0.000 0.426 62 H N 0.826 119.927 119.070 0.052 0.000 2.820 62 H HA 0.201 4.756 4.556 -0.002 0.000 0.291 62 H C -0.968 174.346 175.328 -0.024 0.000 1.412 62 H CA 0.236 56.292 56.048 0.014 0.000 1.176 62 H CB -0.372 29.404 29.762 0.024 0.000 1.467 62 H HN 0.127 nan 8.280 nan 0.000 0.517 63 S N 0.077 115.745 115.700 -0.054 0.000 2.550 63 S HA 0.090 4.559 4.470 -0.002 0.000 0.274 63 S C -0.275 174.052 174.600 -0.455 0.000 1.110 63 S CA -0.929 57.168 58.200 -0.172 0.000 1.013 63 S CB 0.859 64.016 63.200 -0.072 0.000 1.152 63 S HN 0.114 nan 8.310 nan 0.000 0.450 64 D N 1.789 121.964 120.400 -0.374 0.000 2.117 64 D HA 0.023 4.662 4.640 -0.002 0.000 0.198 64 D C 0.873 176.907 176.300 -0.443 0.000 0.982 64 D CA 1.430 55.185 54.000 -0.408 0.000 0.828 64 D CB 0.200 40.851 40.800 -0.249 0.000 0.967 64 D HN 0.548 nan 8.370 nan 0.000 0.464 65 V N 1.072 120.768 119.914 -0.363 0.000 2.384 65 V HA 0.442 4.561 4.120 -0.002 0.000 0.287 65 V C -1.416 174.423 176.094 -0.425 0.000 1.020 65 V CA -0.921 61.141 62.300 -0.397 0.000 0.850 65 V CB 1.371 32.964 31.823 -0.385 0.000 0.987 65 V HN -0.027 nan 8.190 nan 0.000 0.436 66 L N 7.688 128.660 121.223 -0.419 0.000 2.287 66 L HA 0.648 4.987 4.340 -0.002 0.000 0.287 66 L C -0.996 175.624 176.870 -0.417 0.000 1.022 66 L CA 0.116 54.777 54.840 -0.299 0.000 0.814 66 L CB 1.225 43.229 42.059 -0.092 0.000 1.217 66 L HN 0.615 nan 8.230 nan 0.000 0.420 67 F N 5.712 125.519 119.950 -0.238 0.000 2.391 67 F HA 0.390 4.916 4.527 -0.002 0.000 0.359 67 F C 0.028 175.831 175.800 0.004 0.000 1.122 67 F CA -0.462 57.446 58.000 -0.153 0.000 1.120 67 F CB 1.007 39.798 39.000 -0.348 0.000 1.142 67 F HN 0.227 nan 8.300 nan 0.000 0.483 68 L N 4.862 126.189 121.223 0.174 0.000 2.358 68 L HA 0.380 4.719 4.340 -0.002 0.000 0.274 68 L C 0.448 177.433 176.870 0.192 0.000 1.136 68 L CA -0.459 54.469 54.840 0.147 0.000 0.970 68 L CB 0.277 42.383 42.059 0.079 0.000 1.314 68 L HN 0.711 nan 8.230 nan 0.000 0.427 69 A N 4.058 127.021 122.820 0.239 0.000 3.245 69 A HA 0.585 4.904 4.320 -0.002 0.000 0.282 69 A C -0.097 177.552 177.584 0.108 0.000 1.417 69 A CA -0.276 51.882 52.037 0.201 0.000 1.149 69 A CB -0.020 19.145 19.000 0.274 0.000 1.155 69 A HN 0.383 nan 8.150 nan 0.000 0.602 70 V N 0.221 120.174 119.914 0.066 0.000 3.001 70 V HA 0.288 4.407 4.120 -0.002 0.000 0.314 70 V C -0.007 176.055 176.094 -0.053 0.000 1.099 70 V CA -1.345 60.961 62.300 0.010 0.000 0.989 70 V CB 2.093 33.925 31.823 0.015 0.000 1.040 70 V HN 0.685 nan 8.190 nan 0.000 0.434 71 K N 2.734 123.052 120.400 -0.136 0.000 2.524 71 K HA 0.034 4.353 4.320 -0.002 0.000 0.279 71 K C -1.845 174.563 176.600 -0.321 0.000 0.993 71 K CA -0.676 55.439 56.287 -0.287 0.000 1.030 71 K CB 0.085 32.283 32.500 -0.503 0.000 0.891 71 K HN 0.356 nan 8.250 nan 0.000 0.488 72 P HA -0.238 nan 4.420 nan 0.000 0.218 72 P C 0.482 177.749 177.300 -0.056 0.000 1.147 72 P CA 1.569 64.600 63.100 -0.115 0.000 0.827 72 P CB 0.015 31.675 31.700 -0.066 0.000 0.778 73 H N -3.472 115.605 119.070 0.011 0.000 2.547 73 H HA 0.130 4.685 4.556 -0.002 0.000 0.272 73 H C 1.649 176.961 175.328 -0.027 0.000 0.971 73 H CA 0.299 56.358 56.048 0.018 0.000 1.245 73 H CB -1.112 28.647 29.762 -0.005 0.000 1.440 73 H HN 0.031 nan 8.280 nan 0.000 0.540 74 I N 0.651 121.280 120.570 0.099 0.000 2.500 74 I HA -0.085 4.084 4.170 -0.002 0.000 0.252 74 I C 1.847 178.018 176.117 0.090 0.000 1.142 74 I CA 0.445 61.733 61.300 -0.020 0.000 1.451 74 I CB -0.721 37.245 38.000 -0.058 0.000 1.093 74 I HN 0.198 nan 8.210 nan 0.000 0.430 75 I N 1.669 122.290 120.570 0.086 0.000 2.091 75 I HA -0.263 3.906 4.170 -0.002 0.000 0.240 75 I C -0.318 175.911 176.117 0.186 0.000 1.046 75 I CA 2.392 63.758 61.300 0.111 0.000 1.306 75 I CB -1.909 36.137 38.000 0.076 0.000 1.018 75 I HN 0.135 nan 8.210 nan 0.000 0.404 76 P HA -0.224 nan 4.420 nan 0.000 0.217 76 P C 1.649 179.115 177.300 0.277 0.000 1.162 76 P CA 1.748 64.999 63.100 0.252 0.000 0.901 76 P CB -0.139 31.744 31.700 0.305 0.000 0.793 77 F N -0.963 119.024 119.950 0.061 0.000 1.988 77 F HA -0.195 4.331 4.527 -0.002 0.000 0.296 77 F C 2.493 178.316 175.800 0.039 0.000 1.178 77 F CA 1.007 59.039 58.000 0.053 0.000 1.174 77 F CB -1.752 37.283 39.000 0.059 0.000 0.963 77 F HN -0.186 nan 8.300 nan 0.000 0.489 78 I N 0.032 120.771 120.570 0.281 0.000 2.121 78 I HA -0.336 3.833 4.170 -0.002 0.000 0.243 78 I C 2.525 178.684 176.117 0.069 0.000 1.047 78 I CA 1.511 62.895 61.300 0.139 0.000 1.308 78 I CB -1.547 36.516 38.000 0.105 0.000 1.015 78 I HN 0.191 nan 8.210 nan 0.000 0.410 79 L N 0.639 121.904 121.223 0.070 0.000 2.211 79 L HA -0.263 4.076 4.340 -0.002 0.000 0.216 79 L C 2.032 178.869 176.870 -0.056 0.000 1.092 79 L CA 1.919 56.766 54.840 0.011 0.000 0.767 79 L CB -0.703 41.385 42.059 0.049 0.000 0.894 79 L HN 0.297 nan 8.230 nan 0.000 0.437 80 D N -1.332 119.066 120.400 -0.003 0.000 2.278 80 D HA -0.161 4.478 4.640 -0.002 0.000 0.228 80 D C 1.818 178.067 176.300 -0.085 0.000 1.020 80 D CA 1.008 55.003 54.000 -0.009 0.000 0.922 80 D CB -0.168 40.683 40.800 0.084 0.000 1.051 80 D HN 0.409 nan 8.370 nan 0.000 0.452 81 E N 0.366 120.566 120.200 -0.001 0.000 2.233 81 E HA -0.255 4.094 4.350 -0.002 0.000 0.210 81 E C 1.814 178.373 176.600 -0.068 0.000 1.046 81 E CA 1.431 57.832 56.400 0.001 0.000 0.844 81 E CB -0.018 29.709 29.700 0.045 0.000 0.741 81 E HN 0.174 nan 8.360 nan 0.000 0.465 82 I N -0.118 120.378 120.570 -0.123 0.000 2.867 82 I HA 0.074 4.244 4.170 -0.002 0.000 0.265 82 I C 2.397 178.299 176.117 -0.358 0.000 1.162 82 I CA 0.874 62.074 61.300 -0.167 0.000 1.471 82 I CB -0.547 37.397 38.000 -0.094 0.000 1.123 82 I HN 0.166 nan 8.210 nan 0.000 0.440 83 G N 0.984 109.417 108.800 -0.612 0.000 2.550 83 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.222 83 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.222 83 G C 1.788 175.941 174.900 -1.246 0.000 1.113 83 G CA 1.176 45.571 45.100 -1.176 0.000 0.748 83 G HN 0.501 nan 8.290 nan 0.000 0.585 84 A N 0.529 122.841 122.820 -0.847 0.000 1.970 84 A HA 0.058 4.377 4.320 -0.002 0.000 0.216 84 A C 1.953 179.475 177.584 -0.105 0.000 1.170 84 A CA 1.711 53.676 52.037 -0.120 0.000 0.645 84 A CB -0.071 18.999 19.000 0.117 0.000 0.816 84 A HN 0.336 nan 8.150 nan 0.000 0.447 85 D N -0.659 119.636 120.400 -0.175 0.000 2.349 85 D HA 0.094 4.733 4.640 -0.002 0.000 0.215 85 D C 0.688 176.833 176.300 -0.258 0.000 1.016 85 D CA -0.028 53.881 54.000 -0.152 0.000 0.870 85 D CB 0.075 40.811 40.800 -0.107 0.000 0.917 85 D HN 0.523 nan 8.370 nan 0.000 0.524 86 I N 1.523 121.911 120.570 -0.303 0.000 2.634 86 I HA -0.049 4.120 4.170 -0.002 0.000 0.284 86 I C 0.624 176.525 176.117 -0.360 0.000 1.124 86 I CA 0.050 61.093 61.300 -0.428 0.000 1.417 86 I CB 0.807 38.647 38.000 -0.268 0.000 1.396 86 I HN -0.145 nan 8.210 nan 0.000 0.571 87 E N 4.861 124.769 120.200 -0.487 0.000 2.875 87 E HA 0.205 4.554 4.350 -0.002 0.000 0.208 87 E C -0.138 176.426 176.600 -0.060 0.000 0.712 87 E CA -0.688 55.596 56.400 -0.194 0.000 1.321 87 E CB 0.273 29.896 29.700 -0.129 0.000 1.796 87 E HN 0.609 nan 8.360 nan 0.000 0.410 88 D N 0.432 120.834 120.400 0.003 0.000 2.269 88 D HA -0.041 4.598 4.640 -0.002 0.000 0.220 88 D C 2.015 178.342 176.300 0.045 0.000 0.962 88 D CA 0.701 54.711 54.000 0.015 0.000 0.884 88 D CB -0.070 40.731 40.800 0.002 0.000 1.023 88 D HN 0.323 nan 8.370 nan 0.000 0.484 89 R N 0.961 121.504 120.500 0.071 0.000 2.096 89 R HA -0.129 4.210 4.340 -0.002 0.000 0.240 89 R C 0.477 176.796 176.300 0.031 0.000 1.139 89 R CA 0.761 56.883 56.100 0.037 0.000 0.952 89 R CB -1.441 28.869 30.300 0.018 0.000 0.854 89 R HN 0.148 nan 8.270 nan 0.000 0.436 90 H N 1.089 120.114 119.070 -0.074 0.000 3.201 90 H HA -0.023 4.532 4.556 -0.002 0.000 0.301 90 H C -0.322 174.943 175.328 -0.105 0.000 0.948 90 H CA 0.999 56.991 56.048 -0.093 0.000 1.369 90 H CB 0.049 29.762 29.762 -0.082 0.000 1.293 90 H HN 0.247 nan 8.280 nan 0.000 0.575 91 I N 3.668 124.174 120.570 -0.107 0.000 2.410 91 I HA 0.163 4.332 4.170 -0.002 0.000 0.286 91 I C -0.522 175.481 176.117 -0.190 0.000 1.009 91 I CA -0.759 60.457 61.300 -0.140 0.000 1.111 91 I CB 1.666 39.544 38.000 -0.203 0.000 1.262 91 I HN 0.222 nan 8.210 nan 0.000 0.443 92 V N 7.439 127.273 119.914 -0.132 0.000 2.320 92 V HA 0.217 4.336 4.120 -0.002 0.000 0.265 92 V C 0.179 176.161 176.094 -0.187 0.000 1.048 92 V CA -0.561 61.651 62.300 -0.148 0.000 0.865 92 V CB 1.233 33.019 31.823 -0.062 0.000 1.043 92 V HN 0.413 nan 8.190 nan 0.000 0.474 93 V N 4.320 124.037 119.914 -0.327 0.000 2.406 93 V HA 0.440 4.559 4.120 -0.002 0.000 0.272 93 V C 0.420 176.453 176.094 -0.101 0.000 1.043 93 V CA -0.024 62.108 62.300 -0.281 0.000 0.915 93 V CB 1.500 32.971 31.823 -0.587 0.000 0.988 93 V HN 0.798 nan 8.190 nan 0.000 0.466 94 S N 4.601 120.301 115.700 -0.000 0.000 2.498 94 S HA 0.523 4.992 4.470 -0.002 0.000 0.317 94 S C -0.576 174.083 174.600 0.099 0.000 1.090 94 S CA -0.507 57.730 58.200 0.062 0.000 1.089 94 S CB 0.655 63.877 63.200 0.037 0.000 0.997 94 S HN 0.816 nan 8.310 nan 0.000 0.470 95 c N 4.430 123.113 118.600 0.138 0.000 2.301 95 c HA 0.962 5.531 4.570 -0.002 0.000 0.323 95 c C 0.147 174.284 174.090 0.078 0.000 1.265 95 c CA -0.626 55.774 56.329 0.119 0.000 1.503 95 c CB -0.611 41.995 42.510 0.160 0.000 2.195 95 c HN 1.035 nan 8.230 nan 0.000 0.477 96 A N 2.388 125.237 122.820 0.049 0.000 2.528 96 A HA 0.704 5.023 4.320 -0.002 0.000 0.306 96 A C -0.254 177.339 177.584 0.014 0.000 1.042 96 A CA 0.040 52.090 52.037 0.022 0.000 0.950 96 A CB -0.227 18.782 19.000 0.015 0.000 1.374 96 A HN 1.930 nan 8.150 nan 0.000 0.387 97 A N 1.353 124.175 122.820 0.003 0.000 2.608 97 A HA 0.464 4.783 4.320 -0.002 0.000 0.239 97 A C 1.989 179.580 177.584 0.011 0.000 1.018 97 A CA 1.860 53.900 52.037 0.005 0.000 0.766 97 A CB -0.543 18.456 19.000 -0.003 0.000 0.928 97 A HN 3.001 nan 8.150 nan 0.000 0.512 98 G N 1.298 110.108 108.800 0.016 0.000 4.148 98 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.221 98 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.221 98 G C 0.657 175.572 174.900 0.025 0.000 1.373 98 G CA 0.339 45.452 45.100 0.021 0.000 0.940 98 G HN 1.968 nan 8.290 nan 0.000 0.610 99 V N 3.779 123.710 119.914 0.028 0.000 2.938 99 V HA 0.066 4.185 4.120 -0.002 0.000 0.284 99 V C 1.386 177.498 176.094 0.029 0.000 1.027 99 V CA 1.465 63.785 62.300 0.033 0.000 1.208 99 V CB -1.032 30.811 31.823 0.034 0.000 0.806 99 V HN 0.715 nan 8.190 nan 0.000 0.445 100 T N 6.295 120.866 114.554 0.028 0.000 2.900 100 T HA 0.146 4.495 4.350 -0.002 0.000 0.307 100 T C 1.361 176.072 174.700 0.017 0.000 1.065 100 T CA -0.576 61.536 62.100 0.021 0.000 1.105 100 T CB 1.156 70.036 68.868 0.019 0.000 0.979 100 T HN 0.435 nan 8.240 nan 0.000 0.544 101 I N 1.580 122.155 120.570 0.009 0.000 2.252 101 I HA -0.140 4.029 4.170 -0.002 0.000 0.245 101 I C 2.539 178.652 176.117 -0.008 0.000 1.102 101 I CA 1.352 62.651 61.300 -0.003 0.000 1.385 101 I CB -0.981 37.011 38.000 -0.014 0.000 1.064 101 I HN 0.763 nan 8.210 nan 0.000 0.414 102 S N 0.865 116.562 115.700 -0.005 0.000 2.398 102 S HA -0.249 4.220 4.470 -0.002 0.000 0.220 102 S C 2.378 176.986 174.600 0.013 0.000 1.038 102 S CA 3.102 61.300 58.200 -0.003 0.000 1.080 102 S CB -0.579 62.623 63.200 0.002 0.000 1.039 102 S HN 0.674 nan 8.310 nan 0.000 0.419 103 S N 1.918 117.632 115.700 0.022 0.000 2.380 103 S HA -0.141 4.328 4.470 -0.002 0.000 0.229 103 S C 1.899 176.523 174.600 0.041 0.000 1.043 103 S CA 1.591 59.811 58.200 0.034 0.000 1.038 103 S CB -0.953 62.270 63.200 0.038 0.000 0.872 103 S HN 0.513 nan 8.310 nan 0.000 0.456 104 I N 2.554 123.145 120.570 0.035 0.000 2.264 104 I HA -0.130 4.039 4.170 -0.002 0.000 0.248 104 I C 2.679 178.822 176.117 0.044 0.000 1.111 104 I CA 1.419 62.741 61.300 0.037 0.000 1.382 104 I CB -1.365 36.650 38.000 0.024 0.000 1.060 104 I HN 0.515 nan 8.210 nan 0.000 0.418 105 E N 0.814 121.035 120.200 0.036 0.000 2.046 105 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 105 E C 1.027 177.676 176.600 0.083 0.000 0.982 105 E CA 0.642 57.075 56.400 0.055 0.000 0.800 105 E CB -0.115 29.593 29.700 0.013 0.000 0.756 105 E HN 0.418 nan 8.360 nan 0.000 0.449 106 K N 1.132 121.571 120.400 0.064 0.000 3.245 106 K HA 0.047 4.366 4.320 -0.002 0.000 0.285 106 K C 0.643 177.290 176.600 0.079 0.000 1.156 106 K CA 0.271 56.598 56.287 0.066 0.000 1.162 106 K CB 0.259 32.786 32.500 0.045 0.000 1.365 106 K HN -0.048 nan 8.250 nan 0.000 0.316 107 K N -0.396 120.072 120.400 0.113 0.000 2.765 107 K HA 0.121 4.441 4.320 -0.002 0.000 0.168 107 K C 1.076 177.837 176.600 0.269 0.000 1.849 107 K CA 0.138 56.517 56.287 0.154 0.000 1.350 107 K CB 0.389 32.957 32.500 0.114 0.000 2.021 107 K HN 0.144 nan 8.250 nan 0.000 0.603 108 L N 1.275 122.623 121.223 0.207 0.000 2.509 108 L HA 0.093 4.432 4.340 -0.002 0.000 0.222 108 L C 1.739 178.781 176.870 0.287 0.000 1.123 108 L CA 0.437 55.426 54.840 0.249 0.000 0.856 108 L CB 0.044 42.163 42.059 0.101 0.000 0.985 108 L HN -0.010 nan 8.230 nan 0.000 0.456 109 S N 0.812 116.627 115.700 0.192 0.000 2.399 109 S HA -0.109 4.360 4.470 -0.002 0.000 0.231 109 S C 1.942 176.584 174.600 0.071 0.000 1.022 109 S CA 1.111 59.383 58.200 0.120 0.000 0.983 109 S CB -0.131 63.122 63.200 0.088 0.000 0.803 109 S HN 0.473 nan 8.310 nan 0.000 0.480 110 A N -0.147 122.715 122.820 0.069 0.000 2.258 110 A HA 0.386 4.705 4.320 -0.002 0.000 0.206 110 A C 0.407 177.602 177.584 -0.648 0.000 1.222 110 A CA 0.520 52.413 52.037 -0.240 0.000 0.822 110 A CB -0.452 18.375 19.000 -0.287 0.000 0.804 110 A HN 0.392 nan 8.150 nan 0.000 0.483 111 F N -2.186 117.756 119.950 -0.013 0.000 3.476 111 F HA 0.398 4.924 4.527 -0.002 0.000 0.249 111 F C 0.358 176.140 175.800 -0.030 0.000 1.471 111 F CA -1.145 56.841 58.000 -0.022 0.000 0.995 111 F CB -0.240 38.746 39.000 -0.024 0.000 1.935 111 F HN -0.295 nan 8.300 nan 0.000 0.331 112 R N 1.977 122.602 120.500 0.208 0.000 2.587 112 R HA -0.025 4.314 4.340 -0.002 0.000 0.268 112 R C -1.899 174.418 176.300 0.029 0.000 0.978 112 R CA -0.425 55.717 56.100 0.070 0.000 1.097 112 R CB -0.575 29.744 30.300 0.032 0.000 0.917 112 R HN 0.167 nan 8.270 nan 0.000 0.414 113 P HA -0.071 nan 4.420 nan 0.000 0.216 113 P C -0.371 176.811 177.300 -0.197 0.000 1.153 113 P CA 1.569 64.621 63.100 -0.081 0.000 0.848 113 P CB 0.431 32.081 31.700 -0.083 0.000 0.787 114 A N -1.261 121.398 122.820 -0.269 0.000 2.876 114 A HA 0.483 4.802 4.320 -0.002 0.000 0.309 114 A C -2.844 174.636 177.584 -0.173 0.000 1.168 114 A CA -1.184 50.434 52.037 -0.697 0.000 0.762 114 A CB 0.213 18.698 19.000 -0.860 0.000 1.262 114 A HN -0.075 nan 8.150 nan 0.000 0.435 115 P HA 0.273 nan 4.420 nan 0.000 0.271 115 P C -0.415 177.010 177.300 0.209 0.000 1.216 115 P CA 0.062 63.265 63.100 0.171 0.000 0.771 115 P CB 0.504 32.289 31.700 0.141 0.000 0.864 116 R N 2.032 122.588 120.500 0.093 0.000 2.210 116 R HA 0.457 4.796 4.340 -0.002 0.000 0.338 116 R C -0.785 175.512 176.300 -0.006 0.000 1.062 116 R CA -0.477 55.650 56.100 0.046 0.000 0.902 116 R CB 0.418 30.723 30.300 0.008 0.000 1.050 116 R HN 0.243 nan 8.270 nan 0.000 0.461 117 V N 5.624 125.522 119.914 -0.027 0.000 2.733 117 V HA 0.457 4.576 4.120 -0.002 0.000 0.306 117 V C -0.385 175.672 176.094 -0.061 0.000 1.084 117 V CA -0.808 61.463 62.300 -0.050 0.000 0.905 117 V CB 2.108 33.914 31.823 -0.029 0.000 1.010 117 V HN 0.595 nan 8.190 nan 0.000 0.424 118 I N 3.015 123.539 120.570 -0.076 0.000 2.465 118 I HA 0.607 4.776 4.170 -0.002 0.000 0.291 118 I C 0.012 176.121 176.117 -0.012 0.000 1.014 118 I CA -0.764 60.503 61.300 -0.055 0.000 1.093 118 I CB 1.828 39.757 38.000 -0.119 0.000 1.267 118 I HN 0.503 nan 8.210 nan 0.000 0.431 119 R N 4.873 125.392 120.500 0.033 0.000 2.216 119 R HA 0.428 4.767 4.340 -0.002 0.000 0.332 119 R C -0.558 175.799 176.300 0.095 0.000 1.056 119 R CA -0.271 55.861 56.100 0.053 0.000 0.901 119 R CB 0.865 31.193 30.300 0.047 0.000 1.039 119 R HN 0.940 nan 8.270 nan 0.000 0.456 120 c N 5.255 123.916 118.600 0.102 0.000 2.349 120 c HA 0.844 5.413 4.570 -0.002 0.000 0.361 120 c C -0.712 173.444 174.090 0.110 0.000 1.189 120 c CA -0.808 55.605 56.329 0.141 0.000 2.155 120 c CB 1.256 43.880 42.510 0.191 0.000 2.336 120 c HN 0.911 nan 8.230 nan 0.000 0.540 121 M N 4.465 124.127 119.600 0.103 0.000 2.265 121 M HA 0.482 4.961 4.480 -0.002 0.000 0.251 121 M C -0.375 175.956 176.300 0.051 0.000 1.005 121 M CA 0.042 55.380 55.300 0.063 0.000 0.998 121 M CB 1.059 33.684 32.600 0.041 0.000 2.070 121 M HN 1.020 nan 8.290 nan 0.000 0.476 122 T N 1.766 116.341 114.554 0.035 0.000 2.551 122 T HA 0.948 5.297 4.350 -0.002 0.000 0.249 122 T C -0.765 173.924 174.700 -0.018 0.000 0.851 122 T CA -0.765 61.342 62.100 0.011 0.000 1.149 122 T CB 1.108 69.973 68.868 -0.004 0.000 1.456 122 T HN 0.761 nan 8.240 nan 0.000 0.514 123 N N -1.287 117.388 118.700 -0.041 0.000 3.116 123 N HA 0.299 5.038 4.740 -0.002 0.000 0.244 123 N C 0.474 175.944 175.510 -0.067 0.000 1.485 123 N CA -0.460 52.555 53.050 -0.059 0.000 0.884 123 N CB -0.159 38.282 38.487 -0.076 0.000 1.415 123 N HN 0.504 nan 8.380 nan 0.000 0.524 124 T N -2.022 112.500 114.554 -0.053 0.000 2.720 124 T HA -0.063 4.286 4.350 -0.002 0.000 0.268 124 T C -1.176 173.495 174.700 -0.048 0.000 1.037 124 T CA 1.803 63.882 62.100 -0.035 0.000 1.144 124 T CB -1.424 67.473 68.868 0.048 0.000 0.864 124 T HN 0.424 nan 8.240 nan 0.000 0.444 125 P HA -0.142 nan 4.420 nan 0.000 0.221 125 P C 1.616 178.874 177.300 -0.070 0.000 1.151 125 P CA 0.560 63.644 63.100 -0.026 0.000 0.843 125 P CB -0.457 31.224 31.700 -0.031 0.000 0.778 126 V N -0.463 119.385 119.914 -0.110 0.000 2.311 126 V HA -0.298 3.821 4.120 -0.002 0.000 0.256 126 V C 2.329 178.298 176.094 -0.209 0.000 1.077 126 V CA 2.328 64.521 62.300 -0.178 0.000 1.067 126 V CB -1.297 30.377 31.823 -0.248 0.000 0.659 126 V HN 0.032 nan 8.190 nan 0.000 0.451 127 V N -1.007 118.779 119.914 -0.213 0.000 2.546 127 V HA -0.206 3.913 4.120 -0.002 0.000 0.254 127 V C 2.220 178.217 176.094 -0.162 0.000 1.076 127 V CA 2.050 64.200 62.300 -0.249 0.000 1.087 127 V CB -0.669 31.005 31.823 -0.248 0.000 0.674 127 V HN 0.490 nan 8.190 nan 0.000 0.470 128 V N -0.981 118.873 119.914 -0.100 0.000 2.949 128 V HA 0.262 4.381 4.120 -0.002 0.000 0.245 128 V C 1.405 177.467 176.094 -0.054 0.000 1.086 128 V CA 0.935 63.200 62.300 -0.058 0.000 1.097 128 V CB -0.101 31.709 31.823 -0.022 0.000 0.762 128 V HN 0.690 nan 8.190 nan 0.000 0.470 129 R N 0.085 120.544 120.500 -0.067 0.000 3.295 129 R HA -0.068 4.271 4.340 -0.002 0.000 0.378 129 R C -0.426 175.862 176.300 -0.019 0.000 1.058 129 R CA 0.612 56.681 56.100 -0.053 0.000 0.854 129 R CB -1.712 28.571 30.300 -0.029 0.000 1.670 129 R HN 0.432 nan 8.270 nan 0.000 0.470 130 E N 0.037 120.226 120.200 -0.020 0.000 3.306 130 E HA 0.179 4.528 4.350 -0.002 0.000 0.197 130 E C 0.555 177.158 176.600 0.004 0.000 0.980 130 E CA 0.227 56.631 56.400 0.006 0.000 1.259 130 E CB 1.080 30.786 29.700 0.009 0.000 1.112 130 E HN 0.418 nan 8.360 nan 0.000 0.458 131 G N 0.485 109.280 108.800 -0.008 0.000 2.572 131 G HA2 0.448 4.407 3.960 -0.002 0.000 0.261 131 G HA3 0.448 4.407 3.960 -0.002 0.000 0.261 131 G C -0.275 174.660 174.900 0.059 0.000 1.197 131 G CA -0.236 44.859 45.100 -0.008 0.000 0.870 131 G HN 0.154 nan 8.290 nan 0.000 0.548 132 A N 0.645 123.505 122.820 0.068 0.000 2.399 132 A HA 0.622 4.941 4.320 -0.002 0.000 0.327 132 A C 0.142 177.800 177.584 0.123 0.000 1.367 132 A CA -0.389 51.753 52.037 0.175 0.000 0.842 132 A CB 0.784 19.860 19.000 0.128 0.000 1.142 132 A HN 0.771 nan 8.150 nan 0.000 0.495 133 T N 1.688 116.293 114.554 0.085 0.000 2.792 133 T HA 0.547 4.896 4.350 -0.002 0.000 0.280 133 T C -0.946 173.720 174.700 -0.056 0.000 0.990 133 T CA -0.366 61.749 62.100 0.026 0.000 0.960 133 T CB 0.953 69.843 68.868 0.037 0.000 0.939 133 T HN 0.930 nan 8.240 nan 0.000 0.439 134 V N 7.232 127.129 119.914 -0.030 0.000 2.715 134 V HA 0.888 5.007 4.120 -0.002 0.000 0.310 134 V C -1.569 174.522 176.094 -0.006 0.000 1.054 134 V CA -0.712 61.520 62.300 -0.113 0.000 0.928 134 V CB 1.552 33.323 31.823 -0.086 0.000 1.007 134 V HN 0.916 nan 8.190 nan 0.000 0.437 135 Y N 3.760 124.033 120.300 -0.045 0.000 2.576 135 Y HA 0.933 5.482 4.550 -0.001 0.000 0.346 135 Y C -0.493 175.393 175.900 -0.024 0.000 1.018 135 Y CA -1.261 56.826 58.100 -0.022 0.000 1.050 135 Y CB 1.750 40.199 38.460 -0.018 0.000 1.280 135 Y HN 0.819 nan 8.280 nan 0.000 0.474 136 A N 2.003 124.985 122.820 0.270 0.000 2.332 136 A HA 0.526 4.845 4.320 -0.002 0.000 0.300 136 A C -0.544 177.137 177.584 0.161 0.000 1.153 136 A CA -0.732 51.403 52.037 0.164 0.000 0.764 136 A CB 0.805 19.846 19.000 0.069 0.000 1.174 136 A HN 0.852 nan 8.150 nan 0.000 0.467 137 T N 2.468 117.120 114.554 0.163 0.000 2.834 137 T HA 0.448 4.797 4.350 -0.002 0.000 0.298 137 T C 1.176 175.880 174.700 0.006 0.000 0.966 137 T CA 0.913 63.052 62.100 0.064 0.000 1.141 137 T CB 0.119 69.030 68.868 0.071 0.000 0.905 137 T HN 1.043 nan 8.240 nan 0.000 0.535 138 G N 3.511 112.291 108.800 -0.032 0.000 2.590 138 G HA2 0.112 4.071 3.960 -0.002 0.000 0.276 138 G HA3 0.112 4.071 3.960 -0.002 0.000 0.276 138 G C 1.204 176.038 174.900 -0.110 0.000 1.337 138 G CA 0.022 45.078 45.100 -0.073 0.000 1.030 138 G HN 0.755 nan 8.290 nan 0.000 0.534 139 T N -0.184 114.233 114.554 -0.229 0.000 2.851 139 T HA -0.028 4.321 4.350 -0.002 0.000 0.262 139 T C 1.168 175.732 174.700 -0.227 0.000 1.043 139 T CA 1.086 63.015 62.100 -0.284 0.000 1.140 139 T CB -0.155 68.441 68.868 -0.454 0.000 0.872 139 T HN 0.503 nan 8.240 nan 0.000 0.446 140 H N 1.101 120.168 119.070 -0.004 0.000 2.655 140 H HA 0.657 5.212 4.556 -0.002 0.000 0.309 140 H C -0.013 175.305 175.328 -0.017 0.000 1.180 140 H CA -0.783 55.260 56.048 -0.008 0.000 1.087 140 H CB -0.635 29.124 29.762 -0.006 0.000 1.494 140 H HN 0.246 nan 8.280 nan 0.000 0.515 141 A N 1.611 124.448 122.820 0.028 0.000 2.273 141 A HA 0.330 4.649 4.320 -0.002 0.000 0.320 141 A C 0.454 178.037 177.584 -0.001 0.000 1.358 141 A CA -0.703 51.333 52.037 -0.002 0.000 0.910 141 A CB 0.736 19.715 19.000 -0.035 0.000 1.159 141 A HN 0.346 nan 8.150 nan 0.000 0.526 142 Q N 0.924 120.723 119.800 -0.002 0.000 2.870 142 Q HA 0.189 4.528 4.340 -0.002 0.000 0.193 142 Q C 1.201 177.193 176.000 -0.013 0.000 1.148 142 Q CA -0.266 55.535 55.803 -0.004 0.000 1.212 142 Q CB 0.191 28.924 28.738 -0.007 0.000 1.290 142 Q HN 0.457 nan 8.270 nan 0.000 0.686 143 V N 0.255 120.163 119.914 -0.010 0.000 2.249 143 V HA -0.176 3.943 4.120 -0.002 0.000 0.239 143 V C 1.870 177.951 176.094 -0.023 0.000 1.038 143 V CA 1.515 63.809 62.300 -0.009 0.000 1.005 143 V CB -0.465 31.357 31.823 -0.001 0.000 0.646 143 V HN 0.702 nan 8.190 nan 0.000 0.455 144 E N -0.084 120.102 120.200 -0.024 0.000 2.501 144 E HA -0.220 4.129 4.350 -0.002 0.000 0.203 144 E C 1.594 178.161 176.600 -0.055 0.000 1.072 144 E CA 0.703 57.083 56.400 -0.034 0.000 0.885 144 E CB -0.203 29.479 29.700 -0.029 0.000 0.813 144 E HN 0.554 nan 8.360 nan 0.000 0.556 145 D N -0.810 119.555 120.400 -0.058 0.000 2.085 145 D HA -0.074 4.565 4.640 -0.002 0.000 0.199 145 D C 1.840 178.062 176.300 -0.129 0.000 0.981 145 D CA 1.538 55.488 54.000 -0.082 0.000 0.834 145 D CB -0.407 40.355 40.800 -0.063 0.000 0.992 145 D HN 0.281 nan 8.370 nan 0.000 0.457 146 G N -0.161 108.558 108.800 -0.134 0.000 2.430 146 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.216 146 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.216 146 G C 1.652 176.424 174.900 -0.212 0.000 1.146 146 G CA 0.122 45.078 45.100 -0.241 0.000 0.793 146 G HN 0.176 nan 8.290 nan 0.000 0.537 147 R N -0.601 119.842 120.500 -0.094 0.000 2.159 147 R HA -0.043 4.296 4.340 -0.002 0.000 0.237 147 R C 2.326 178.587 176.300 -0.065 0.000 1.131 147 R CA 1.014 57.085 56.100 -0.048 0.000 0.982 147 R CB -0.331 29.956 30.300 -0.022 0.000 0.868 147 R HN 0.391 nan 8.270 nan 0.000 0.453 148 L N 0.151 121.317 121.223 -0.094 0.000 2.240 148 L HA -0.045 4.294 4.340 -0.002 0.000 0.211 148 L C 2.149 178.956 176.870 -0.104 0.000 1.106 148 L CA 1.312 56.099 54.840 -0.088 0.000 0.793 148 L CB -0.184 41.814 42.059 -0.102 0.000 0.927 148 L HN 0.064 nan 8.230 nan 0.000 0.446 149 M N -0.287 119.205 119.600 -0.180 0.000 2.099 149 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 149 M C 2.143 178.368 176.300 -0.125 0.000 1.067 149 M CA 1.871 57.037 55.300 -0.223 0.000 1.124 149 M CB -0.613 31.698 32.600 -0.483 0.000 1.353 149 M HN 0.362 nan 8.290 nan 0.000 0.410 150 E N -0.832 119.294 120.200 -0.125 0.000 2.268 150 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 150 E C 1.987 178.635 176.600 0.080 0.000 0.995 150 E CA 0.878 57.342 56.400 0.107 0.000 0.836 150 E CB 0.018 29.863 29.700 0.242 0.000 0.763 150 E HN 0.694 nan 8.360 nan 0.000 0.491 151 Q N 0.048 119.871 119.800 0.040 0.000 2.083 151 Q HA -0.091 4.248 4.340 -0.002 0.000 0.198 151 Q C 2.338 178.392 176.000 0.090 0.000 0.969 151 Q CA 0.694 56.527 55.803 0.050 0.000 0.838 151 Q CB 0.128 28.877 28.738 0.019 0.000 0.900 151 Q HN 0.347 nan 8.270 nan 0.000 0.436 152 L N 0.401 121.685 121.223 0.102 0.000 1.976 152 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 152 L C 2.092 179.208 176.870 0.409 0.000 1.071 152 L CA 0.934 55.899 54.840 0.209 0.000 0.746 152 L CB -0.295 41.850 42.059 0.144 0.000 0.890 152 L HN 0.328 nan 8.230 nan 0.000 0.432 153 L N -0.832 120.580 121.223 0.315 0.000 2.549 153 L HA -0.117 4.222 4.340 -0.002 0.000 0.229 153 L C 2.365 179.310 176.870 0.125 0.000 1.158 153 L CA 0.954 55.935 54.840 0.235 0.000 0.842 153 L CB -0.646 41.539 42.059 0.211 0.000 0.952 153 L HN 0.264 nan 8.230 nan 0.000 0.452 154 S N -0.391 115.384 115.700 0.124 0.000 2.439 154 S HA -0.069 4.400 4.470 -0.002 0.000 0.224 154 S C 1.959 176.611 174.600 0.086 0.000 1.029 154 S CA 0.998 59.246 58.200 0.081 0.000 0.946 154 S CB 0.194 63.435 63.200 0.069 0.000 0.797 154 S HN 0.596 nan 8.310 nan 0.000 0.504 155 S N 0.698 116.470 115.700 0.120 0.000 2.584 155 S HA 0.028 4.497 4.470 -0.002 0.000 0.240 155 S C 0.676 175.316 174.600 0.068 0.000 0.975 155 S CA 0.328 58.594 58.200 0.111 0.000 0.949 155 S CB -0.121 63.178 63.200 0.164 0.000 0.761 155 S HN 0.201 nan 8.310 nan 0.000 0.536 156 V N 0.934 120.864 119.914 0.026 0.000 2.793 156 V HA 0.673 4.792 4.120 -0.002 0.000 0.361 156 V C 0.515 176.580 176.094 -0.048 0.000 1.298 156 V CA 0.011 62.272 62.300 -0.066 0.000 1.343 156 V CB -0.219 31.455 31.823 -0.249 0.000 1.410 156 V HN 0.799 nan 8.190 nan 0.000 0.656 157 G N 0.408 109.219 108.800 0.018 0.000 2.343 157 G HA2 0.089 4.048 3.960 -0.002 0.000 0.465 157 G HA3 0.089 4.048 3.960 -0.002 0.000 0.465 157 G C -1.030 173.949 174.900 0.132 0.000 1.282 157 G CA -0.635 44.501 45.100 0.061 0.000 0.996 157 G HN 0.215 nan 8.290 nan 0.000 0.521 158 F N -0.001 119.944 119.950 -0.008 0.000 2.444 158 F HA 0.666 5.192 4.527 -0.002 0.000 0.331 158 F C 0.610 176.418 175.800 0.014 0.000 1.167 158 F CA -0.261 57.736 58.000 -0.004 0.000 1.262 158 F CB 1.192 40.180 39.000 -0.019 0.000 1.196 158 F HN 0.851 nan 8.300 nan 0.000 0.583 159 C N 4.500 123.282 119.300 -0.864 0.000 2.989 159 C HA 0.600 5.059 4.460 -0.002 0.000 0.397 159 C C -0.842 173.662 174.990 -0.810 0.000 1.022 159 C CA -0.108 58.534 59.018 -0.626 0.000 1.232 159 C CB 0.594 28.248 27.740 -0.143 0.000 1.638 159 C HN 1.100 nan 8.230 nan 0.000 0.534 160 T N 3.067 117.169 114.554 -0.754 0.000 2.889 160 T HA 0.448 4.797 4.350 -0.002 0.000 0.315 160 T C -1.171 173.010 174.700 -0.864 0.000 1.291 160 T CA -0.239 61.466 62.100 -0.658 0.000 1.028 160 T CB 1.700 70.260 68.868 -0.513 0.000 1.235 160 T HN 0.901 nan 8.240 nan 0.000 0.491 161 E N 1.782 121.435 120.200 -0.913 0.000 2.373 161 E HA 0.599 4.948 4.350 -0.002 0.000 0.263 161 E C -1.266 175.082 176.600 -0.420 0.000 1.073 161 E CA -0.480 55.335 56.400 -0.976 0.000 0.894 161 E CB 0.806 30.219 29.700 -0.477 0.000 1.008 161 E HN 0.395 nan 8.360 nan 0.000 0.420 162 V N 3.297 123.048 119.914 -0.272 0.000 2.924 162 V HA 0.065 4.184 4.120 -0.002 0.000 0.300 162 V C -1.032 175.026 176.094 -0.059 0.000 1.227 162 V CA -0.775 61.447 62.300 -0.129 0.000 0.954 162 V CB 2.078 33.836 31.823 -0.108 0.000 1.055 162 V HN 0.809 nan 8.190 nan 0.000 0.429 163 E N 2.583 122.762 120.200 -0.036 0.000 2.341 163 E HA -0.009 4.340 4.350 -0.002 0.000 0.256 163 E C 1.173 177.769 176.600 -0.007 0.000 1.125 163 E CA 0.428 56.820 56.400 -0.014 0.000 0.939 163 E CB 0.410 30.104 29.700 -0.011 0.000 0.991 163 E HN 0.733 nan 8.360 nan 0.000 0.458 164 E N 3.360 123.562 120.200 0.003 0.000 2.301 164 E HA -0.382 3.967 4.350 -0.002 0.000 0.224 164 E C 1.252 177.855 176.600 0.006 0.000 1.092 164 E CA 2.227 58.632 56.400 0.008 0.000 0.913 164 E CB 0.061 29.768 29.700 0.012 0.000 0.776 164 E HN 0.699 nan 8.360 nan 0.000 0.465 165 D N -0.130 120.272 120.400 0.003 0.000 2.357 165 D HA -0.200 4.439 4.640 -0.002 0.000 0.216 165 D C 1.874 178.176 176.300 0.003 0.000 0.973 165 D CA 0.905 54.907 54.000 0.004 0.000 0.912 165 D CB -0.369 40.433 40.800 0.003 0.000 0.900 165 D HN 0.410 nan 8.370 nan 0.000 0.501 166 L N -0.209 121.014 121.223 0.000 0.000 2.168 166 L HA -0.017 4.322 4.340 -0.002 0.000 0.203 166 L C 2.347 179.218 176.870 0.003 0.000 1.078 166 L CA -0.024 54.816 54.840 -0.000 0.000 0.780 166 L CB -0.207 41.849 42.059 -0.006 0.000 0.939 166 L HN -0.086 nan 8.230 nan 0.000 0.451 167 I N 0.769 121.341 120.570 0.004 0.000 2.285 167 I HA -0.398 3.771 4.170 -0.002 0.000 0.254 167 I C 1.890 178.013 176.117 0.010 0.000 1.093 167 I CA 1.827 63.132 61.300 0.009 0.000 1.368 167 I CB -1.195 36.815 38.000 0.017 0.000 1.054 167 I HN 0.338 nan 8.210 nan 0.000 0.435 168 D N 0.464 120.870 120.400 0.010 0.000 2.117 168 D HA -0.061 4.578 4.640 -0.002 0.000 0.198 168 D C 2.296 178.602 176.300 0.010 0.000 0.982 168 D CA 1.568 55.574 54.000 0.011 0.000 0.828 168 D CB -0.008 40.799 40.800 0.012 0.000 0.967 168 D HN 0.372 nan 8.370 nan 0.000 0.464 169 A N 0.158 122.984 122.820 0.009 0.000 1.855 169 A HA -0.125 4.194 4.320 -0.002 0.000 0.215 169 A C 2.210 179.801 177.584 0.011 0.000 1.191 169 A CA 1.133 53.176 52.037 0.011 0.000 0.613 169 A CB -0.871 18.134 19.000 0.008 0.000 0.829 169 A HN 0.137 nan 8.150 nan 0.000 0.442 170 V N 0.808 120.728 119.914 0.009 0.000 3.244 170 V HA -0.206 3.913 4.120 -0.002 0.000 0.273 170 V C 2.259 178.353 176.094 0.001 0.000 1.180 170 V CA 2.046 64.352 62.300 0.010 0.000 1.182 170 V CB -1.709 30.122 31.823 0.014 0.000 0.796 170 V HN 0.649 nan 8.190 nan 0.000 0.543 171 T N 0.401 114.954 114.554 -0.002 0.000 2.818 171 T HA 0.034 4.383 4.350 -0.002 0.000 0.246 171 T C 2.089 176.770 174.700 -0.032 0.000 1.036 171 T CA 1.126 63.216 62.100 -0.017 0.000 1.160 171 T CB -0.633 68.230 68.868 -0.009 0.000 0.869 171 T HN 0.530 nan 8.240 nan 0.000 0.419 172 G N 1.508 110.307 108.800 -0.001 0.000 2.505 172 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.220 172 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.220 172 G C 1.404 176.335 174.900 0.052 0.000 1.145 172 G CA 0.878 45.998 45.100 0.034 0.000 0.761 172 G HN 0.387 nan 8.290 nan 0.000 0.571 173 L N -0.323 120.925 121.223 0.042 0.000 2.035 173 L HA 0.126 4.465 4.340 -0.002 0.000 0.207 173 L C 2.851 179.709 176.870 -0.019 0.000 1.173 173 L CA 1.289 56.163 54.840 0.056 0.000 0.852 173 L CB -0.507 41.574 42.059 0.037 0.000 0.946 173 L HN 0.248 nan 8.230 nan 0.000 0.483 174 S N -0.581 115.108 115.700 -0.018 0.000 2.440 174 S HA -0.125 4.344 4.470 -0.002 0.000 0.238 174 S C 1.581 176.137 174.600 -0.074 0.000 1.010 174 S CA 1.360 59.541 58.200 -0.032 0.000 0.972 174 S CB -0.459 62.748 63.200 0.013 0.000 0.774 174 S HN 0.721 nan 8.310 nan 0.000 0.501 175 G N -0.396 108.348 108.800 -0.093 0.000 2.497 175 G HA2 0.023 3.982 3.960 -0.002 0.000 0.210 175 G HA3 0.023 3.982 3.960 -0.002 0.000 0.210 175 G C 1.510 176.286 174.900 -0.206 0.000 1.177 175 G CA 0.619 45.649 45.100 -0.115 0.000 0.822 175 G HN 0.553 nan 8.290 nan 0.000 0.550 176 S N 0.850 116.362 115.700 -0.314 0.000 2.470 176 S HA 0.096 4.565 4.470 -0.002 0.000 0.225 176 S C 2.412 176.465 174.600 -0.912 0.000 1.006 176 S CA 0.661 58.533 58.200 -0.547 0.000 0.934 176 S CB -0.077 62.763 63.200 -0.599 0.000 0.778 176 S HN 0.486 nan 8.310 nan 0.000 0.517 177 G N 3.264 111.637 108.800 -0.711 0.000 2.599 177 G HA2 -0.224 3.736 3.960 -0.002 0.000 0.219 177 G HA3 -0.224 3.736 3.960 -0.002 0.000 0.219 177 G C -0.875 173.802 174.900 -0.372 0.000 1.193 177 G CA 1.067 45.892 45.100 -0.459 0.000 0.778 177 G HN 0.417 nan 8.290 nan 0.000 0.589 178 P HA -0.035 nan 4.420 nan 0.000 0.220 178 P C 1.976 178.763 177.300 -0.855 0.000 1.144 178 P CA 1.722 64.452 63.100 -0.618 0.000 0.800 178 P CB -0.105 31.276 31.700 -0.531 0.000 0.772 179 A N -1.685 120.832 122.820 -0.506 0.000 1.897 179 A HA -0.174 4.145 4.320 -0.002 0.000 0.215 179 A C 2.055 179.607 177.584 -0.053 0.000 1.181 179 A CA 1.124 53.013 52.037 -0.245 0.000 0.620 179 A CB -1.700 17.183 19.000 -0.195 0.000 0.821 179 A HN 0.185 nan 8.150 nan 0.000 0.443 180 Y N -0.155 120.073 120.300 -0.121 0.000 2.114 180 Y HA -0.219 4.330 4.550 -0.002 0.000 0.284 180 Y C 3.061 178.928 175.900 -0.055 0.000 1.143 180 Y CA 0.526 58.584 58.100 -0.070 0.000 1.135 180 Y CB -0.358 38.050 38.460 -0.087 0.000 0.980 180 Y HN 0.373 nan 8.280 nan 0.000 0.499 181 A N 0.616 123.463 122.820 0.046 0.000 1.892 181 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 181 A C 2.047 179.701 177.584 0.118 0.000 1.188 181 A CA 1.685 53.726 52.037 0.006 0.000 0.631 181 A CB -1.508 17.411 19.000 -0.135 0.000 0.822 181 A HN 0.557 nan 8.150 nan 0.000 0.447 182 F N 0.073 120.061 119.950 0.063 0.000 2.202 182 F HA -0.177 4.349 4.527 -0.001 0.000 0.301 182 F C 2.619 178.452 175.800 0.055 0.000 1.082 182 F CA 1.101 59.129 58.000 0.046 0.000 1.313 182 F CB -0.358 38.659 39.000 0.029 0.000 1.024 182 F HN 0.177 nan 8.300 nan 0.000 0.495 183 T N -0.492 114.215 114.554 0.255 0.000 2.985 183 T HA -0.020 4.329 4.350 -0.002 0.000 0.266 183 T C 2.081 176.868 174.700 0.145 0.000 1.076 183 T CA 0.893 63.097 62.100 0.175 0.000 1.135 183 T CB -0.170 68.792 68.868 0.156 0.000 0.890 183 T HN 0.309 nan 8.240 nan 0.000 0.480 184 A N 1.429 124.340 122.820 0.152 0.000 1.874 184 A HA 0.187 4.506 4.320 -0.002 0.000 0.214 184 A C 2.106 179.764 177.584 0.123 0.000 1.189 184 A CA 0.729 52.851 52.037 0.141 0.000 0.615 184 A CB -0.674 18.415 19.000 0.149 0.000 0.830 184 A HN 0.443 nan 8.150 nan 0.000 0.443 185 L N -0.382 120.924 121.223 0.138 0.000 2.450 185 L HA -0.144 4.195 4.340 -0.002 0.000 0.224 185 L C 1.894 178.817 176.870 0.088 0.000 1.149 185 L CA 1.439 56.349 54.840 0.116 0.000 0.816 185 L CB -0.483 41.663 42.059 0.146 0.000 0.932 185 L HN 0.470 nan 8.230 nan 0.000 0.449 186 D N -0.210 120.245 120.400 0.092 0.000 2.269 186 D HA -0.016 4.623 4.640 -0.002 0.000 0.220 186 D C 2.227 178.558 176.300 0.052 0.000 0.962 186 D CA 1.021 55.059 54.000 0.063 0.000 0.884 186 D CB 0.249 41.087 40.800 0.063 0.000 1.023 186 D HN 0.133 nan 8.370 nan 0.000 0.484 187 A N 0.905 123.763 122.820 0.063 0.000 1.849 187 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 187 A C 2.329 179.935 177.584 0.036 0.000 1.202 187 A CA 1.564 53.631 52.037 0.050 0.000 0.629 187 A CB -1.237 17.802 19.000 0.064 0.000 0.834 187 A HN 0.354 nan 8.150 nan 0.000 0.447 188 L N -0.898 120.349 121.223 0.041 0.000 1.991 188 L HA -0.355 3.984 4.340 -0.002 0.000 0.221 188 L C 3.120 180.002 176.870 0.019 0.000 1.079 188 L CA 1.758 56.613 54.840 0.025 0.000 0.778 188 L CB -0.807 41.272 42.059 0.035 0.000 0.893 188 L HN 0.502 nan 8.230 nan 0.000 0.437 189 A N -0.542 122.293 122.820 0.025 0.000 1.948 189 A HA -0.275 4.044 4.320 -0.002 0.000 0.220 189 A C 1.886 179.477 177.584 0.012 0.000 1.177 189 A CA 2.260 54.308 52.037 0.017 0.000 0.636 189 A CB -0.636 18.375 19.000 0.019 0.000 0.815 189 A HN 0.434 nan 8.150 nan 0.000 0.449 190 D N -0.507 119.902 120.400 0.015 0.000 2.117 190 D HA -0.062 4.577 4.640 -0.002 0.000 0.197 190 D C 2.125 178.428 176.300 0.005 0.000 0.987 190 D CA 1.524 55.530 54.000 0.010 0.000 0.829 190 D CB -0.640 40.168 40.800 0.014 0.000 0.961 190 D HN 0.410 nan 8.370 nan 0.000 0.460 191 G N 0.118 108.920 108.800 0.003 0.000 2.414 191 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.215 191 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.215 191 G C 1.748 176.646 174.900 -0.004 0.000 1.188 191 G CA 1.072 46.169 45.100 -0.004 0.000 0.783 191 G HN 0.401 nan 8.290 nan 0.000 0.537 192 G N 0.568 109.367 108.800 -0.002 0.000 2.556 192 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.220 192 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.220 192 G C 1.806 176.704 174.900 -0.003 0.000 1.156 192 G CA 1.600 46.698 45.100 -0.002 0.000 0.766 192 G HN 0.355 nan 8.290 nan 0.000 0.583 193 V N 0.906 120.819 119.914 -0.001 0.000 2.295 193 V HA -0.111 4.008 4.120 -0.002 0.000 0.246 193 V C 2.555 178.646 176.094 -0.004 0.000 1.049 193 V CA 2.005 64.304 62.300 -0.002 0.000 1.024 193 V CB -0.429 31.393 31.823 -0.001 0.000 0.648 193 V HN 0.386 nan 8.190 nan 0.000 0.447 194 K N -0.490 119.908 120.400 -0.004 0.000 2.589 194 K HA -0.122 4.197 4.320 -0.002 0.000 0.195 194 K C 1.160 177.755 176.600 -0.008 0.000 1.040 194 K CA 0.872 57.155 56.287 -0.006 0.000 0.950 194 K CB -0.018 32.478 32.500 -0.007 0.000 0.781 194 K HN 0.322 nan 8.250 nan 0.000 0.486 195 M N -0.765 118.831 119.600 -0.008 0.000 2.496 195 M HA 0.165 4.644 4.480 -0.002 0.000 0.330 195 M C 0.898 177.193 176.300 -0.008 0.000 1.133 195 M CA 0.321 55.615 55.300 -0.009 0.000 0.964 195 M CB 0.674 33.268 32.600 -0.010 0.000 1.401 195 M HN 0.294 nan 8.290 nan 0.000 0.520 196 G N 1.019 109.815 108.800 -0.006 0.000 2.241 196 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.244 196 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.244 196 G C 0.233 175.130 174.900 -0.005 0.000 0.998 196 G CA -0.293 44.803 45.100 -0.006 0.000 0.621 196 G HN 0.421 nan 8.290 nan 0.000 0.519 197 L N 3.358 124.579 121.223 -0.004 0.000 2.453 197 L HA 0.305 4.644 4.340 -0.002 0.000 0.272 197 L C -1.148 175.721 176.870 -0.002 0.000 1.182 197 L CA -1.414 53.425 54.840 -0.003 0.000 0.858 197 L CB 0.531 42.588 42.059 -0.002 0.000 1.120 197 L HN 0.099 nan 8.230 nan 0.000 0.474 198 P HA 0.116 nan 4.420 nan 0.000 0.275 198 P C -0.055 177.244 177.300 -0.002 0.000 1.228 198 P CA -0.557 62.541 63.100 -0.002 0.000 0.786 198 P CB 1.228 32.926 31.700 -0.003 0.000 0.927 199 R N 2.975 123.473 120.500 -0.002 0.000 2.122 199 R HA -0.206 4.133 4.340 -0.002 0.000 0.236 199 R C 2.511 178.810 176.300 -0.001 0.000 1.129 199 R CA 2.224 58.323 56.100 -0.001 0.000 0.925 199 R CB -0.945 29.354 30.300 -0.003 0.000 0.850 199 R HN 0.429 nan 8.270 nan 0.000 0.431 200 R N -0.258 120.240 120.500 -0.003 0.000 2.105 200 R HA -0.170 4.169 4.340 -0.002 0.000 0.239 200 R C 2.161 178.460 176.300 -0.001 0.000 1.135 200 R CA 1.764 57.862 56.100 -0.003 0.000 0.967 200 R CB -0.403 29.894 30.300 -0.005 0.000 0.861 200 R HN 0.288 nan 8.270 nan 0.000 0.442 201 L N 0.459 121.682 121.223 -0.000 0.000 1.988 201 L HA -0.036 4.303 4.340 -0.002 0.000 0.207 201 L C 2.352 179.224 176.870 0.003 0.000 1.071 201 L CA 2.184 57.024 54.840 0.001 0.000 0.744 201 L CB -0.813 41.246 42.059 -0.000 0.000 0.893 201 L HN 0.200 nan 8.230 nan 0.000 0.433 202 A N -0.926 121.896 122.820 0.003 0.000 1.884 202 A HA -0.246 4.073 4.320 -0.002 0.000 0.219 202 A C 2.358 179.948 177.584 0.010 0.000 1.197 202 A CA 2.486 54.526 52.037 0.006 0.000 0.637 202 A CB -1.415 17.588 19.000 0.005 0.000 0.827 202 A HN 0.350 nan 8.150 nan 0.000 0.450 203 V N 0.303 120.222 119.914 0.009 0.000 2.233 203 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 203 V C 2.630 178.734 176.094 0.017 0.000 1.050 203 V CA 2.325 64.633 62.300 0.014 0.000 1.010 203 V CB -0.672 31.155 31.823 0.006 0.000 0.637 203 V HN 0.557 nan 8.190 nan 0.000 0.444 204 R N -0.609 119.898 120.500 0.011 0.000 2.293 204 R HA -0.055 4.284 4.340 -0.002 0.000 0.219 204 R C 2.012 178.321 176.300 0.014 0.000 1.091 204 R CA 0.973 57.080 56.100 0.012 0.000 1.004 204 R CB -0.367 29.937 30.300 0.007 0.000 0.865 204 R HN 0.478 nan 8.270 nan 0.000 0.469 205 L N -1.024 120.207 121.223 0.013 0.000 2.145 205 L HA 0.047 4.386 4.340 -0.002 0.000 0.201 205 L C 2.514 179.395 176.870 0.018 0.000 1.075 205 L CA 1.105 55.952 54.840 0.013 0.000 0.773 205 L CB -0.830 41.235 42.059 0.009 0.000 0.936 205 L HN 0.233 nan 8.230 nan 0.000 0.451 206 G N -0.089 108.724 108.800 0.023 0.000 2.450 206 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.220 206 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.220 206 G C 1.699 176.624 174.900 0.041 0.000 1.130 206 G CA 0.954 46.072 45.100 0.031 0.000 0.760 206 G HN 0.451 nan 8.290 nan 0.000 0.557 207 A N -0.076 122.769 122.820 0.043 0.000 1.825 207 A HA -0.056 4.263 4.320 -0.002 0.000 0.214 207 A C 2.299 179.906 177.584 0.039 0.000 1.206 207 A CA 1.910 53.978 52.037 0.052 0.000 0.609 207 A CB -0.660 18.370 19.000 0.050 0.000 0.851 207 A HN 0.248 nan 8.150 nan 0.000 0.445 208 Q N -0.270 119.546 119.800 0.027 0.000 2.325 208 Q HA -0.195 4.144 4.340 -0.002 0.000 0.211 208 Q C 2.194 178.204 176.000 0.017 0.000 0.988 208 Q CA 1.513 57.327 55.803 0.018 0.000 0.887 208 Q CB -0.702 28.043 28.738 0.012 0.000 0.915 208 Q HN 0.646 nan 8.270 nan 0.000 0.440 209 A N 0.334 123.167 122.820 0.021 0.000 1.825 209 A HA -0.143 4.176 4.320 -0.002 0.000 0.214 209 A C 2.211 179.810 177.584 0.024 0.000 1.206 209 A CA 1.229 53.278 52.037 0.019 0.000 0.609 209 A CB -0.898 18.115 19.000 0.021 0.000 0.851 209 A HN 0.357 nan 8.150 nan 0.000 0.445 210 L N -0.712 120.532 121.223 0.034 0.000 1.989 210 L HA -0.191 4.148 4.340 -0.002 0.000 0.211 210 L C 2.577 179.465 176.870 0.029 0.000 1.071 210 L CA 1.377 56.239 54.840 0.038 0.000 0.749 210 L CB -0.847 41.242 42.059 0.051 0.000 0.890 210 L HN 0.496 nan 8.230 nan 0.000 0.431 211 L N 0.791 122.031 121.223 0.030 0.000 2.103 211 L HA -0.179 4.160 4.340 -0.002 0.000 0.215 211 L C 2.159 179.037 176.870 0.012 0.000 1.080 211 L CA 2.343 57.196 54.840 0.023 0.000 0.764 211 L CB -1.397 40.676 42.059 0.024 0.000 0.890 211 L HN 0.185 nan 8.230 nan 0.000 0.435 212 G N -1.298 107.507 108.800 0.008 0.000 2.454 212 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.214 212 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.214 212 G C 1.622 176.522 174.900 -0.001 0.000 1.217 212 G CA 1.098 46.195 45.100 -0.005 0.000 0.799 212 G HN 0.687 nan 8.290 nan 0.000 0.538 213 A N 1.235 124.060 122.820 0.010 0.000 1.940 213 A HA -0.003 4.316 4.320 -0.002 0.000 0.221 213 A C 2.775 180.371 177.584 0.020 0.000 1.190 213 A CA 2.872 54.919 52.037 0.017 0.000 0.647 213 A CB -0.937 18.079 19.000 0.026 0.000 0.821 213 A HN 0.925 nan 8.150 nan 0.000 0.457 214 A N -0.387 122.444 122.820 0.019 0.000 1.835 214 A HA -0.175 4.144 4.320 -0.002 0.000 0.215 214 A C 2.100 179.705 177.584 0.035 0.000 1.199 214 A CA 2.246 54.294 52.037 0.018 0.000 0.615 214 A CB -0.626 18.382 19.000 0.012 0.000 0.838 214 A HN 0.537 nan 8.150 nan 0.000 0.444 215 K N -0.956 119.466 120.400 0.037 0.000 2.173 215 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 215 K C 2.056 178.704 176.600 0.079 0.000 1.046 215 K CA 1.888 58.219 56.287 0.072 0.000 0.929 215 K CB -0.284 32.198 32.500 -0.030 0.000 0.720 215 K HN 0.521 nan 8.250 nan 0.000 0.453 216 M N -0.192 119.418 119.600 0.017 0.000 2.059 216 M HA -0.181 4.298 4.480 -0.002 0.000 0.259 216 M C 2.008 178.347 176.300 0.064 0.000 1.072 216 M CA 1.373 56.683 55.300 0.018 0.000 1.117 216 M CB -0.279 32.325 32.600 0.007 0.000 1.320 216 M HN 0.271 nan 8.290 nan 0.000 0.408 217 L N 0.582 121.835 121.223 0.050 0.000 2.083 217 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 217 L C 1.958 178.847 176.870 0.031 0.000 1.083 217 L CA 1.803 56.665 54.840 0.036 0.000 0.752 217 L CB -0.707 41.362 42.059 0.015 0.000 0.899 217 L HN 0.300 nan 8.230 nan 0.000 0.433 218 L N -1.293 119.962 121.223 0.053 0.000 2.093 218 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 218 L C 1.536 178.385 176.870 -0.034 0.000 1.085 218 L CA 0.880 55.714 54.840 -0.010 0.000 0.755 218 L CB -0.615 41.431 42.059 -0.022 0.000 0.904 218 L HN 0.356 nan 8.230 nan 0.000 0.435 219 H N -0.699 118.352 119.070 -0.032 0.000 2.592 219 H HA 0.181 4.736 4.556 -0.002 0.000 0.291 219 H C -0.004 175.316 175.328 -0.013 0.000 1.052 219 H CA -0.107 55.929 56.048 -0.020 0.000 1.175 219 H CB -0.072 29.682 29.762 -0.012 0.000 1.378 219 H HN 0.206 nan 8.280 nan 0.000 0.576 220 S N -0.618 115.125 115.700 0.071 0.000 2.562 220 S HA 0.112 4.581 4.470 -0.002 0.000 0.274 220 S C 0.017 174.631 174.600 0.023 0.000 1.160 220 S CA -1.201 57.027 58.200 0.047 0.000 0.933 220 S CB 1.453 64.686 63.200 0.054 0.000 1.100 220 S HN 0.477 nan 8.310 nan 0.000 0.468 221 E N 1.934 122.144 120.200 0.017 0.000 2.330 221 E HA 0.086 4.435 4.350 -0.002 0.000 0.210 221 E C 0.615 177.236 176.600 0.035 0.000 1.256 221 E CA -0.496 55.911 56.400 0.011 0.000 1.346 221 E CB -0.035 29.668 29.700 0.005 0.000 1.308 221 E HN 0.505 nan 8.360 nan 0.000 0.441 222 Q N 0.978 120.807 119.800 0.048 0.000 1.990 222 Q HA -0.100 4.239 4.340 -0.002 0.000 0.200 222 Q C 0.364 176.459 176.000 0.158 0.000 0.980 222 Q CA 1.516 57.364 55.803 0.074 0.000 0.832 222 Q CB -0.287 28.487 28.738 0.060 0.000 0.897 222 Q HN 0.642 nan 8.270 nan 0.000 0.427 223 H N -2.749 116.320 119.070 -0.002 0.000 5.889 223 H HA -0.068 4.487 4.556 -0.001 0.000 0.826 223 H C -2.353 172.976 175.328 0.001 0.000 1.955 223 H CA -0.037 56.010 56.048 -0.003 0.000 1.527 223 H CB -0.828 28.933 29.762 -0.003 0.000 4.483 223 H HN -0.058 nan 8.280 nan 0.000 0.662 224 P HA -0.140 nan 4.420 nan 0.000 0.216 224 P C 1.479 178.915 177.300 0.227 0.000 1.167 224 P CA 2.969 66.224 63.100 0.259 0.000 0.914 224 P CB -0.283 31.518 31.700 0.168 0.000 0.793 225 G N -0.909 108.039 108.800 0.248 0.000 2.442 225 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.219 225 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.219 225 G C 1.711 176.553 174.900 -0.096 0.000 1.141 225 G CA 0.939 46.008 45.100 -0.053 0.000 0.763 225 G HN 0.263 nan 8.290 nan 0.000 0.554 226 Q N 0.527 120.258 119.800 -0.114 0.000 1.942 226 Q HA -0.000 4.339 4.340 -0.002 0.000 0.203 226 Q C 2.621 178.613 176.000 -0.015 0.000 0.987 226 Q CA 1.348 57.111 55.803 -0.067 0.000 0.844 226 Q CB -0.756 27.966 28.738 -0.026 0.000 0.911 226 Q HN 0.466 nan 8.270 nan 0.000 0.423 227 L N 0.645 121.880 121.223 0.021 0.000 2.089 227 L HA -0.271 4.068 4.340 -0.002 0.000 0.213 227 L C 2.591 179.470 176.870 0.014 0.000 1.079 227 L CA 1.811 56.664 54.840 0.022 0.000 0.758 227 L CB -0.791 41.291 42.059 0.037 0.000 0.891 227 L HN 0.312 nan 8.230 nan 0.000 0.433 228 K N 0.644 121.054 120.400 0.018 0.000 1.971 228 K HA -0.254 4.065 4.320 -0.002 0.000 0.221 228 K C 1.744 178.340 176.600 -0.006 0.000 1.050 228 K CA 2.345 58.639 56.287 0.012 0.000 0.967 228 K CB -0.205 32.304 32.500 0.015 0.000 0.733 228 K HN 0.198 nan 8.250 nan 0.000 0.445 229 D N 0.697 121.085 120.400 -0.020 0.000 2.170 229 D HA -0.203 4.436 4.640 -0.002 0.000 0.193 229 D C 1.667 177.954 176.300 -0.021 0.000 1.004 229 D CA 1.434 55.416 54.000 -0.029 0.000 0.860 229 D CB -0.805 39.971 40.800 -0.041 0.000 0.931 229 D HN 0.312 nan 8.370 nan 0.000 0.448 230 N N -0.574 118.117 118.700 -0.014 0.000 2.430 230 N HA -0.087 4.652 4.740 -0.002 0.000 0.186 230 N C 0.560 176.066 175.510 -0.007 0.000 1.032 230 N CA 0.324 53.368 53.050 -0.009 0.000 0.893 230 N CB 0.255 38.740 38.487 -0.003 0.000 0.957 230 N HN 0.084 nan 8.380 nan 0.000 0.442 231 V N -0.682 119.228 119.914 -0.006 0.000 2.887 231 V HA 0.285 4.404 4.120 -0.002 0.000 0.370 231 V C -0.245 175.845 176.094 -0.008 0.000 1.322 231 V CA -0.146 62.152 62.300 -0.004 0.000 1.267 231 V CB 0.181 32.004 31.823 0.000 0.000 1.344 231 V HN -0.062 nan 8.190 nan 0.000 0.573 232 S N 1.575 117.267 115.700 -0.013 0.000 2.664 232 S HA 0.313 4.782 4.470 -0.002 0.000 0.262 232 S C 0.262 174.850 174.600 -0.020 0.000 1.229 232 S CA -0.455 57.733 58.200 -0.019 0.000 1.151 232 S CB 1.373 64.555 63.200 -0.030 0.000 1.054 232 S HN 0.618 nan 8.310 nan 0.000 0.483 233 S N 2.925 118.618 115.700 -0.012 0.000 2.531 233 S HA 0.277 4.746 4.470 -0.002 0.000 0.279 233 S C -1.894 172.696 174.600 -0.016 0.000 1.305 233 S CA -0.862 57.333 58.200 -0.009 0.000 1.058 233 S CB 0.595 63.795 63.200 0.001 0.000 0.899 233 S HN 0.267 nan 8.310 nan 0.000 0.493 234 P HA -0.096 nan 4.420 nan 0.000 0.219 234 P C 1.596 178.885 177.300 -0.018 0.000 1.145 234 P CA 1.608 64.691 63.100 -0.029 0.000 0.813 234 P CB -0.361 31.326 31.700 -0.021 0.000 0.771 235 G N -0.998 107.806 108.800 0.006 0.000 2.771 235 G HA2 0.139 4.098 3.960 -0.002 0.000 0.214 235 G HA3 0.139 4.098 3.960 -0.002 0.000 0.214 235 G C 0.817 175.767 174.900 0.084 0.000 1.331 235 G CA 1.142 46.266 45.100 0.039 0.000 0.812 235 G HN 0.540 nan 8.290 nan 0.000 0.628 236 G N -3.300 105.563 108.800 0.105 0.000 2.512 236 G HA2 0.556 4.515 3.960 -0.002 0.000 0.186 236 G HA3 0.556 4.515 3.960 -0.002 0.000 0.186 236 G C 0.517 175.534 174.900 0.196 0.000 1.189 236 G CA 1.321 46.579 45.100 0.262 0.000 0.994 236 G HN 1.714 nan 8.290 nan 0.000 0.506 237 A N -1.960 121.020 122.820 0.265 0.000 5.022 237 A HA -0.293 4.026 4.320 -0.002 0.000 0.312 237 A C 2.207 179.858 177.584 0.112 0.000 1.965 237 A CA 3.273 55.383 52.037 0.123 0.000 0.712 237 A CB -2.201 16.835 19.000 0.061 0.000 1.305 237 A HN 2.082 nan 8.150 nan 0.000 0.364 238 T N 0.908 115.492 114.554 0.051 0.000 2.493 238 T HA -0.275 4.074 4.350 -0.002 0.000 0.256 238 T C 1.826 176.530 174.700 0.008 0.000 1.195 238 T CA 2.818 64.930 62.100 0.020 0.000 1.183 238 T CB -0.794 68.076 68.868 0.004 0.000 0.863 238 T HN 0.700 nan 8.240 nan 0.000 0.418 239 I N 0.432 120.984 120.570 -0.031 0.000 2.367 239 I HA -0.283 3.886 4.170 -0.002 0.000 0.256 239 I C 2.483 178.540 176.117 -0.101 0.000 1.132 239 I CA 1.514 62.759 61.300 -0.091 0.000 1.397 239 I CB -0.592 37.307 38.000 -0.169 0.000 1.074 239 I HN 0.401 nan 8.210 nan 0.000 0.435 240 H N 0.650 119.736 119.070 0.027 0.000 2.363 240 H HA 0.035 4.590 4.556 -0.001 0.000 0.301 240 H C 2.404 177.742 175.328 0.017 0.000 1.074 240 H CA 1.472 57.545 56.048 0.042 0.000 1.354 240 H CB -0.083 29.690 29.762 0.019 0.000 1.397 240 H HN 0.384 nan 8.280 nan 0.000 0.516 241 A N 1.546 124.425 122.820 0.099 0.000 1.845 241 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 241 A C 2.707 180.281 177.584 -0.017 0.000 1.195 241 A CA 1.154 53.199 52.037 0.012 0.000 0.616 241 A CB -1.011 17.977 19.000 -0.020 0.000 0.832 241 A HN 0.245 nan 8.150 nan 0.000 0.443 242 L N -1.316 119.900 121.223 -0.011 0.000 1.965 242 L HA -0.343 3.996 4.340 -0.002 0.000 0.226 242 L C 2.659 179.562 176.870 0.056 0.000 1.083 242 L CA 2.299 57.134 54.840 -0.009 0.000 0.790 242 L CB -1.203 40.855 42.059 -0.002 0.000 0.898 242 L HN 0.696 nan 8.230 nan 0.000 0.439 243 H N -0.932 118.113 119.070 -0.041 0.000 2.472 243 H HA -0.206 4.350 4.556 -0.001 0.000 0.296 243 H C 2.213 177.535 175.328 -0.010 0.000 1.120 243 H CA 1.434 57.468 56.048 -0.024 0.000 1.250 243 H CB 0.311 30.058 29.762 -0.025 0.000 1.366 243 H HN 0.133 nan 8.280 nan 0.000 0.524 244 V N 0.534 120.433 119.914 -0.025 0.000 2.379 244 V HA -0.179 3.940 4.120 -0.002 0.000 0.243 244 V C 2.580 178.626 176.094 -0.080 0.000 1.035 244 V CA 1.101 63.337 62.300 -0.107 0.000 1.035 244 V CB -0.216 31.555 31.823 -0.087 0.000 0.673 244 V HN 0.388 nan 8.190 nan 0.000 0.457 245 L N -0.297 120.860 121.223 -0.110 0.000 1.989 245 L HA -0.232 4.107 4.340 -0.002 0.000 0.211 245 L C 2.588 179.456 176.870 -0.004 0.000 1.071 245 L CA 2.087 56.815 54.840 -0.186 0.000 0.749 245 L CB -0.606 41.187 42.059 -0.443 0.000 0.890 245 L HN 0.373 nan 8.230 nan 0.000 0.431 246 E N 0.018 120.239 120.200 0.035 0.000 2.187 246 E HA -0.224 4.125 4.350 -0.002 0.000 0.199 246 E C 1.992 178.648 176.600 0.094 0.000 1.004 246 E CA 1.441 57.903 56.400 0.103 0.000 0.813 246 E CB -0.043 29.739 29.700 0.136 0.000 0.736 246 E HN 0.221 nan 8.360 nan 0.000 0.468 247 S N -1.437 114.289 115.700 0.042 0.000 2.603 247 S HA 0.148 4.617 4.470 -0.002 0.000 0.220 247 S C 1.000 175.615 174.600 0.025 0.000 0.967 247 S CA 0.543 58.755 58.200 0.021 0.000 0.920 247 S CB 0.662 63.824 63.200 -0.065 0.000 0.773 247 S HN 0.346 nan 8.310 nan 0.000 0.529 248 G N 0.086 108.915 108.800 0.049 0.000 4.432 248 G HA2 0.456 4.415 3.960 -0.002 0.000 0.294 248 G HA3 0.456 4.415 3.960 -0.002 0.000 0.294 248 G C 0.737 175.688 174.900 0.084 0.000 1.141 248 G CA -0.060 45.073 45.100 0.056 0.000 0.895 248 G HN 0.449 nan 8.290 nan 0.000 0.548 249 G N 0.403 109.253 108.800 0.083 0.000 2.402 249 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.300 249 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.300 249 G C 0.928 175.893 174.900 0.108 0.000 0.987 249 G CA 0.644 45.789 45.100 0.076 0.000 0.881 249 G HN 0.734 nan 8.290 nan 0.000 0.512 250 F N 0.367 120.310 119.950 -0.012 0.000 2.135 250 F HA -0.270 4.256 4.527 -0.002 0.000 0.300 250 F C 2.532 178.315 175.800 -0.029 0.000 1.074 250 F CA 2.669 60.657 58.000 -0.020 0.000 1.262 250 F CB -0.125 38.869 39.000 -0.011 0.000 1.013 250 F HN 0.380 nan 8.300 nan 0.000 0.489 251 R N -0.017 120.490 120.500 0.012 0.000 2.061 251 R HA -0.138 4.201 4.340 -0.002 0.000 0.230 251 R C 2.727 178.941 176.300 -0.143 0.000 1.140 251 R CA 1.745 57.781 56.100 -0.107 0.000 0.940 251 R CB -0.950 29.353 30.300 0.004 0.000 0.839 251 R HN 0.470 nan 8.270 nan 0.000 0.429 252 S N 1.758 117.414 115.700 -0.073 0.000 2.369 252 S HA -0.199 4.270 4.470 -0.002 0.000 0.225 252 S C 2.114 176.640 174.600 -0.122 0.000 1.043 252 S CA 1.455 59.611 58.200 -0.075 0.000 1.074 252 S CB -0.820 62.358 63.200 -0.036 0.000 0.962 252 S HN 0.286 nan 8.310 nan 0.000 0.433 253 L N 0.668 121.816 121.223 -0.126 0.000 2.211 253 L HA -0.152 4.188 4.340 -0.002 0.000 0.216 253 L C 2.647 179.357 176.870 -0.267 0.000 1.092 253 L CA 1.481 56.224 54.840 -0.162 0.000 0.767 253 L CB -0.806 41.174 42.059 -0.131 0.000 0.894 253 L HN 0.407 nan 8.230 nan 0.000 0.437 254 L N -1.049 119.969 121.223 -0.342 0.000 2.209 254 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 254 L C 2.487 179.181 176.870 -0.293 0.000 1.094 254 L CA 0.255 54.848 54.840 -0.412 0.000 0.790 254 L CB -0.098 41.678 42.059 -0.473 0.000 0.932 254 L HN 0.197 nan 8.230 nan 0.000 0.447 255 I N 0.106 120.559 120.570 -0.195 0.000 2.110 255 I HA -0.230 3.939 4.170 -0.002 0.000 0.236 255 I C 2.098 178.148 176.117 -0.112 0.000 1.068 255 I CA 1.248 62.474 61.300 -0.122 0.000 1.333 255 I CB -1.725 36.226 38.000 -0.081 0.000 1.054 255 I HN 0.247 nan 8.210 nan 0.000 0.402 256 N N 1.558 120.194 118.700 -0.107 0.000 2.111 256 N HA -0.227 4.512 4.740 -0.002 0.000 0.197 256 N C 1.795 177.254 175.510 -0.084 0.000 1.011 256 N CA 2.095 55.096 53.050 -0.081 0.000 0.880 256 N CB -0.570 37.869 38.487 -0.080 0.000 1.031 256 N HN 0.505 nan 8.380 nan 0.000 0.444 257 A N 0.553 123.274 122.820 -0.165 0.000 1.823 257 A HA -0.089 4.230 4.320 -0.002 0.000 0.214 257 A C 2.402 179.994 177.584 0.015 0.000 1.227 257 A CA 1.675 53.619 52.037 -0.156 0.000 0.616 257 A CB -1.273 17.363 19.000 -0.606 0.000 0.874 257 A HN 0.056 nan 8.150 nan 0.000 0.455 258 V N 0.539 120.467 119.914 0.024 0.000 2.251 258 V HA -0.450 3.669 4.120 -0.002 0.000 0.259 258 V C 2.643 178.780 176.094 0.071 0.000 1.078 258 V CA 3.191 65.575 62.300 0.140 0.000 1.072 258 V CB -0.880 30.981 31.823 0.064 0.000 0.681 258 V HN 0.886 nan 8.190 nan 0.000 0.454 259 E N -0.207 120.004 120.200 0.019 0.000 2.045 259 E HA -0.313 4.036 4.350 -0.002 0.000 0.212 259 E C 2.142 178.757 176.600 0.026 0.000 1.039 259 E CA 2.317 58.724 56.400 0.013 0.000 0.860 259 E CB -0.594 29.103 29.700 -0.006 0.000 0.776 259 E HN 0.595 nan 8.360 nan 0.000 0.467 260 A N 0.315 123.151 122.820 0.026 0.000 1.917 260 A HA -0.266 4.053 4.320 -0.002 0.000 0.219 260 A C 2.451 180.064 177.584 0.049 0.000 1.182 260 A CA 2.395 54.452 52.037 0.034 0.000 0.633 260 A CB -1.195 17.824 19.000 0.031 0.000 0.819 260 A HN 0.420 nan 8.150 nan 0.000 0.448 261 S N -1.428 114.319 115.700 0.077 0.000 2.368 261 S HA -0.208 4.261 4.470 -0.002 0.000 0.225 261 S C 2.076 176.699 174.600 0.039 0.000 1.030 261 S CA 1.577 59.817 58.200 0.067 0.000 0.999 261 S CB -1.018 62.238 63.200 0.093 0.000 0.844 261 S HN 0.764 nan 8.310 nan 0.000 0.459 262 C N 1.789 121.112 119.300 0.039 0.000 2.440 262 C HA -0.047 4.412 4.460 -0.002 0.000 0.282 262 C C 2.503 177.506 174.990 0.022 0.000 1.223 262 C CA 1.012 60.045 59.018 0.026 0.000 1.744 262 C CB -1.658 26.096 27.740 0.024 0.000 2.061 262 C HN 0.643 nan 8.230 nan 0.000 0.456 263 I N 1.285 121.868 120.570 0.022 0.000 2.143 263 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 263 I C 2.642 178.772 176.117 0.021 0.000 1.068 263 I CA 2.224 63.536 61.300 0.020 0.000 1.326 263 I CB -1.690 36.321 38.000 0.018 0.000 1.028 263 I HN 0.466 nan 8.210 nan 0.000 0.412 264 R N 1.092 121.606 120.500 0.024 0.000 2.081 264 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 264 R C 2.232 178.545 176.300 0.022 0.000 1.131 264 R CA 2.197 58.312 56.100 0.024 0.000 0.960 264 R CB -1.076 29.240 30.300 0.027 0.000 0.856 264 R HN 0.292 nan 8.270 nan 0.000 0.436 265 T N 0.521 115.087 114.554 0.019 0.000 2.929 265 T HA -0.050 4.299 4.350 -0.002 0.000 0.271 265 T C 1.579 176.290 174.700 0.019 0.000 1.085 265 T CA 1.357 63.467 62.100 0.016 0.000 1.125 265 T CB -0.111 68.764 68.868 0.011 0.000 0.874 265 T HN 0.315 nan 8.240 nan 0.000 0.494 266 R N 0.981 121.493 120.500 0.019 0.000 2.046 266 R HA 0.092 4.431 4.340 -0.002 0.000 0.223 266 R C 2.298 178.612 176.300 0.023 0.000 1.179 266 R CA 0.874 56.985 56.100 0.020 0.000 0.952 266 R CB -0.206 30.104 30.300 0.018 0.000 0.843 266 R HN 0.408 nan 8.270 nan 0.000 0.439 267 E N 1.011 121.224 120.200 0.023 0.000 2.492 267 E HA -0.211 4.138 4.350 -0.002 0.000 0.204 267 E C 1.447 178.065 176.600 0.030 0.000 1.073 267 E CA 0.489 56.904 56.400 0.025 0.000 0.887 267 E CB -0.033 29.681 29.700 0.023 0.000 0.813 267 E HN 0.134 nan 8.360 nan 0.000 0.562 268 L N 0.215 121.457 121.223 0.031 0.000 2.189 268 L HA -0.093 4.246 4.340 -0.002 0.000 0.199 268 L C 2.348 179.243 176.870 0.042 0.000 1.074 268 L CA 1.494 56.357 54.840 0.038 0.000 0.783 268 L CB -0.201 41.876 42.059 0.031 0.000 0.955 268 L HN -0.071 nan 8.230 nan 0.000 0.460 269 Q N -0.481 119.341 119.800 0.036 0.000 2.123 269 Q HA -0.104 4.235 4.340 -0.002 0.000 0.199 269 Q C 1.940 177.962 176.000 0.037 0.000 0.966 269 Q CA 1.864 57.690 55.803 0.037 0.000 0.845 269 Q CB -0.368 28.388 28.738 0.030 0.000 0.907 269 Q HN 0.457 nan 8.270 nan 0.000 0.439 270 S N 0.305 116.024 115.700 0.032 0.000 2.559 270 S HA -0.125 4.344 4.470 -0.002 0.000 0.250 270 S C 1.007 175.627 174.600 0.032 0.000 0.977 270 S CA 1.403 59.620 58.200 0.029 0.000 0.958 270 S CB -0.449 62.766 63.200 0.025 0.000 0.751 270 S HN 0.698 nan 8.310 nan 0.000 0.534 271 M N -3.002 116.622 119.600 0.040 0.000 2.346 271 M HA 0.500 4.979 4.480 -0.002 0.000 0.417 271 M C 1.011 177.345 176.300 0.056 0.000 1.015 271 M CA -0.017 55.309 55.300 0.043 0.000 0.968 271 M CB 0.326 32.951 32.600 0.041 0.000 1.859 271 M HN 0.083 nan 8.290 nan 0.000 0.623 272 A N 1.444 124.301 122.820 0.062 0.000 2.195 272 A HA 0.088 4.407 4.320 -0.002 0.000 0.210 272 A C 1.306 178.934 177.584 0.073 0.000 1.165 272 A CA 1.338 53.423 52.037 0.081 0.000 0.806 272 A CB -0.269 18.781 19.000 0.083 0.000 0.847 272 A HN 0.639 nan 8.150 nan 0.000 0.482 273 D N -1.668 118.765 120.400 0.055 0.000 2.454 273 D HA 0.018 4.657 4.640 -0.002 0.000 0.214 273 D C 1.636 177.959 176.300 0.039 0.000 1.088 273 D CA 0.390 54.418 54.000 0.047 0.000 0.855 273 D CB -0.266 40.557 40.800 0.039 0.000 1.025 273 D HN 0.480 nan 8.370 nan 0.000 0.502 274 Q N 0.513 120.336 119.800 0.037 0.000 2.103 274 Q HA 0.134 4.473 4.340 -0.002 0.000 0.193 274 Q C 0.485 176.504 176.000 0.031 0.000 0.986 274 Q CA 0.474 56.295 55.803 0.030 0.000 0.834 274 Q CB 0.187 28.941 28.738 0.028 0.000 0.915 274 Q HN 0.278 nan 8.270 nan 0.000 0.483 275 E N 0.000 120.221 120.200 0.036 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 56.422 56.400 0.036 0.000 0.976 275 E CB 0.000 29.721 29.700 0.035 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440