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_C 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 0.000 176.300 176.300 0.000 0.000 0.893 -1 R CA 0.000 56.100 56.100 0.001 0.000 0.921 -1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 0 G N 0.955 109.756 108.800 0.002 0.000 2.097 0 G HA2 0.413 4.373 3.960 -0.000 0.000 0.256 0 G HA3 0.413 4.373 3.960 -0.000 0.000 0.256 0 G C 0.256 175.154 174.900 -0.003 0.000 1.082 0 G CA 1.112 46.215 45.100 0.004 0.000 0.956 0 G HN 1.065 nan 8.290 nan 0.000 0.420 1 M N 2.486 122.087 119.600 0.001 0.000 2.421 1 M HA 0.515 4.995 4.480 -0.000 0.000 0.287 1 M C -0.804 175.497 176.300 0.001 0.000 1.183 1 M CA -0.578 54.715 55.300 -0.011 0.000 0.916 1 M CB 1.981 34.568 32.600 -0.023 0.000 1.701 1 M HN 0.452 nan 8.290 nan 0.000 0.470 2 S N 1.636 117.330 115.700 -0.011 0.000 2.689 2 S HA 0.956 5.426 4.470 -0.000 0.000 0.306 2 S C -1.248 173.338 174.600 -0.025 0.000 1.104 2 S CA -0.692 57.516 58.200 0.014 0.000 0.973 2 S CB 2.293 65.493 63.200 -0.000 0.000 1.121 2 S HN 0.599 nan 8.310 nan 0.000 0.523 3 V N -0.242 119.689 119.914 0.029 0.000 3.178 3 V HA 0.865 4.984 4.120 -0.000 0.000 0.302 3 V C 0.034 176.236 176.094 0.181 0.000 1.262 3 V CA -0.695 61.634 62.300 0.048 0.000 1.030 3 V CB 2.197 34.069 31.823 0.081 0.000 1.074 3 V HN 1.063 nan 8.190 nan 0.000 0.438 4 G N 0.302 109.185 108.800 0.139 0.000 2.642 4 G HA2 0.772 4.732 3.960 -0.000 0.000 0.293 4 G HA3 0.772 4.732 3.960 -0.000 0.000 0.293 4 G C -2.157 172.868 174.900 0.207 0.000 1.341 4 G CA -0.463 44.804 45.100 0.279 0.000 0.916 4 G HN 0.349 nan 8.290 nan 0.000 0.474 5 F N 1.509 121.540 119.950 0.135 0.000 2.646 5 F HA 0.370 4.897 4.527 -0.000 0.000 0.364 5 F C 1.040 176.891 175.800 0.085 0.000 1.137 5 F CA -0.888 57.184 58.000 0.120 0.000 1.085 5 F CB 1.586 40.649 39.000 0.105 0.000 1.331 5 F HN 0.187 nan 8.300 nan 0.000 0.472 6 I N 1.149 121.805 120.570 0.143 0.000 2.333 6 I HA -0.013 4.156 4.170 -0.000 0.000 0.246 6 I C 1.878 178.065 176.117 0.116 0.000 1.106 6 I CA 0.840 62.201 61.300 0.102 0.000 1.411 6 I CB -0.863 37.158 38.000 0.035 0.000 1.082 6 I HN 0.548 nan 8.210 nan 0.000 0.420 7 G N 2.235 111.112 108.800 0.128 0.000 2.985 7 G HA2 0.422 4.382 3.960 -0.000 0.000 0.282 7 G HA3 0.422 4.382 3.960 -0.000 0.000 0.282 7 G C 0.195 175.238 174.900 0.237 0.000 0.791 7 G CA -0.116 45.068 45.100 0.141 0.000 1.934 7 G HN 0.330 nan 8.290 nan 0.000 0.563 8 A N 1.203 124.138 122.820 0.192 0.000 2.289 8 A HA 0.929 5.249 4.320 -0.000 0.000 0.298 8 A C 0.882 178.531 177.584 0.109 0.000 1.208 8 A CA 0.402 52.542 52.037 0.172 0.000 0.845 8 A CB 0.739 19.806 19.000 0.112 0.000 1.125 8 A HN 1.849 nan 8.150 nan 0.000 0.517 9 G N 0.642 109.504 108.800 0.104 0.000 2.291 9 G HA2 0.213 4.173 3.960 -0.000 0.000 0.249 9 G HA3 0.213 4.173 3.960 -0.000 0.000 0.249 9 G C 0.176 175.153 174.900 0.129 0.000 1.340 9 G CA 0.003 45.159 45.100 0.093 0.000 1.017 9 G HN 0.707 nan 8.290 nan 0.000 0.470 10 Q N -1.065 118.802 119.800 0.112 0.000 2.655 10 Q HA -0.275 4.065 4.340 -0.000 0.000 0.509 10 Q C 2.218 178.281 176.000 0.105 0.000 0.546 10 Q CA 2.072 57.935 55.803 0.099 0.000 1.001 10 Q CB -0.974 27.809 28.738 0.075 0.000 1.609 10 Q HN 1.044 nan 8.270 nan 0.000 1.075 11 L N 0.808 122.084 121.223 0.089 0.000 2.721 11 L HA -0.047 4.293 4.340 -0.000 0.000 0.241 11 L C 1.678 178.633 176.870 0.140 0.000 1.168 11 L CA 1.682 56.569 54.840 0.080 0.000 0.866 11 L CB -0.752 41.349 42.059 0.071 0.000 0.996 11 L HN 0.463 nan 8.230 nan 0.000 0.451 12 A N -1.085 121.848 122.820 0.189 0.000 1.887 12 A HA -0.091 4.229 4.320 -0.000 0.000 0.212 12 A C 2.230 179.816 177.584 0.004 0.000 1.198 12 A CA 0.951 53.139 52.037 0.251 0.000 0.628 12 A CB -0.872 18.298 19.000 0.284 0.000 0.847 12 A HN 0.486 nan 8.150 nan 0.000 0.449 13 F N 1.088 120.953 119.950 -0.142 0.000 2.095 13 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 13 F C 2.580 178.288 175.800 -0.153 0.000 1.104 13 F CA 1.056 58.953 58.000 -0.170 0.000 1.232 13 F CB -0.089 38.849 39.000 -0.102 0.000 0.987 13 F HN 0.324 nan 8.300 nan 0.000 0.475 14 A N 1.407 124.217 122.820 -0.018 0.000 1.859 14 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 14 A C 2.093 179.579 177.584 -0.164 0.000 1.198 14 A CA 2.102 54.038 52.037 -0.169 0.000 0.629 14 A CB -1.340 17.581 19.000 -0.131 0.000 0.830 14 A HN 0.513 nan 8.150 nan 0.000 0.446 15 L N -0.755 120.398 121.223 -0.117 0.000 1.997 15 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 15 L C 3.075 179.777 176.870 -0.280 0.000 1.074 15 L CA 1.459 56.149 54.840 -0.250 0.000 0.763 15 L CB -0.935 41.245 42.059 0.203 0.000 0.890 15 L HN 0.501 nan 8.230 nan 0.000 0.434 16 A N 0.439 123.243 122.820 -0.026 0.000 1.862 16 A HA -0.346 3.974 4.320 -0.000 0.000 0.214 16 A C 2.313 179.931 177.584 0.057 0.000 1.228 16 A CA 2.383 54.450 52.037 0.050 0.000 0.665 16 A CB -0.909 18.020 19.000 -0.118 0.000 0.845 16 A HN 0.380 nan 8.150 nan 0.000 0.459 17 K N -0.414 120.034 120.400 0.080 0.000 2.374 17 K HA -0.172 4.148 4.320 -0.000 0.000 0.202 17 K C 1.733 178.297 176.600 -0.061 0.000 1.044 17 K CA 1.460 57.775 56.287 0.048 0.000 0.933 17 K CB -0.523 32.016 32.500 0.064 0.000 0.745 17 K HN 0.507 nan 8.250 nan 0.000 0.474 18 G N 0.201 108.884 108.800 -0.195 0.000 2.404 18 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.213 18 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.213 18 G C 1.163 175.924 174.900 -0.231 0.000 1.189 18 G CA 0.324 45.245 45.100 -0.298 0.000 0.796 18 G HN 0.299 nan 8.290 nan 0.000 0.532 19 F N 1.701 121.651 119.950 0.001 0.000 2.269 19 F HA -0.051 4.476 4.527 -0.000 0.000 0.301 19 F C 2.979 178.786 175.800 0.012 0.000 1.082 19 F CA 1.129 59.138 58.000 0.014 0.000 1.360 19 F CB -0.675 38.343 39.000 0.029 0.000 1.041 19 F HN 0.016 nan 8.300 nan 0.000 0.512 20 T N 0.522 115.168 114.554 0.154 0.000 2.520 20 T HA -0.273 4.077 4.350 -0.000 0.000 0.258 20 T C 2.369 177.106 174.700 0.062 0.000 1.125 20 T CA 1.552 63.704 62.100 0.087 0.000 1.206 20 T CB -0.909 67.990 68.868 0.050 0.000 0.864 20 T HN 0.306 nan 8.240 nan 0.000 0.400 21 A N 1.601 124.440 122.820 0.032 0.000 1.986 21 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 21 A C 2.645 180.247 177.584 0.031 0.000 1.171 21 A CA 2.169 54.219 52.037 0.021 0.000 0.640 21 A CB -1.314 17.685 19.000 -0.001 0.000 0.811 21 A HN 0.610 nan 8.150 nan 0.000 0.451 22 A N -1.564 121.280 122.820 0.041 0.000 2.009 22 A HA 0.149 4.469 4.320 -0.000 0.000 0.222 22 A C 2.315 179.938 177.584 0.066 0.000 1.175 22 A CA 2.023 54.095 52.037 0.060 0.000 0.651 22 A CB -1.259 17.809 19.000 0.112 0.000 0.815 22 A HN 2.167 nan 8.150 nan 0.000 0.459 23 G N -3.367 105.474 108.800 0.069 0.000 2.136 23 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.242 23 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.242 23 G C 0.300 175.241 174.900 0.068 0.000 0.989 23 G CA 0.297 45.433 45.100 0.060 0.000 0.682 23 G HN 1.222 nan 8.290 nan 0.000 0.522 24 V N -0.402 119.567 119.914 0.091 0.000 2.841 24 V HA 0.707 4.827 4.120 -0.000 0.000 0.363 24 V C -0.164 175.985 176.094 0.091 0.000 1.330 24 V CA 0.190 62.542 62.300 0.087 0.000 1.207 24 V CB 0.895 32.776 31.823 0.096 0.000 1.318 24 V HN 0.639 nan 8.190 nan 0.000 0.603 25 L N 0.908 122.185 121.223 0.089 0.000 2.765 25 L HA 0.778 5.118 4.340 -0.000 0.000 0.254 25 L C -1.007 175.900 176.870 0.061 0.000 0.939 25 L CA -0.210 54.676 54.840 0.077 0.000 0.949 25 L CB 1.646 43.764 42.059 0.098 0.000 1.521 25 L HN 0.139 nan 8.230 nan 0.000 0.434 26 A N 2.921 125.767 122.820 0.043 0.000 2.318 26 A HA 0.774 5.093 4.320 -0.000 0.000 0.324 26 A C 0.819 178.346 177.584 -0.094 0.000 1.170 26 A CA -0.046 51.998 52.037 0.012 0.000 0.810 26 A CB 1.363 20.418 19.000 0.092 0.000 1.198 26 A HN 1.509 nan 8.150 nan 0.000 0.484 27 A N 1.436 124.089 122.820 -0.278 0.000 2.292 27 A HA -0.041 4.278 4.320 -0.000 0.000 0.205 27 A C 0.916 178.156 177.584 -0.572 0.000 1.243 27 A CA 1.361 53.153 52.037 -0.410 0.000 0.783 27 A CB -0.803 17.933 19.000 -0.440 0.000 0.760 27 A HN 0.835 nan 8.150 nan 0.000 0.498 28 H N -1.490 117.589 119.070 0.014 0.000 3.241 28 H HA 0.122 4.678 4.556 -0.000 0.000 0.260 28 H C 0.811 176.147 175.328 0.013 0.000 1.084 28 H CA 0.216 56.261 56.048 -0.005 0.000 1.203 28 H CB 0.266 30.024 29.762 -0.007 0.000 1.524 28 H HN 0.334 nan 8.280 nan 0.000 0.521 29 K N 1.091 121.567 120.400 0.126 0.000 2.487 29 K HA 0.186 4.506 4.320 -0.000 0.000 0.192 29 K C 0.072 176.826 176.600 0.257 0.000 1.027 29 K CA 0.129 56.518 56.287 0.169 0.000 1.054 29 K CB 0.500 33.071 32.500 0.118 0.000 0.824 29 K HN 0.150 nan 8.250 nan 0.000 0.510 30 I N 0.598 121.274 120.570 0.177 0.000 2.478 30 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 30 I C -0.476 175.724 176.117 0.139 0.000 1.042 30 I CA -0.668 60.800 61.300 0.279 0.000 1.067 30 I CB 1.854 39.995 38.000 0.235 0.000 1.233 30 I HN -0.130 nan 8.210 nan 0.000 0.431 31 M N 4.869 124.577 119.600 0.180 0.000 2.359 31 M HA 0.793 5.273 4.480 -0.000 0.000 0.322 31 M C -0.282 176.110 176.300 0.153 0.000 1.166 31 M CA -0.008 55.305 55.300 0.022 0.000 1.067 31 M CB 1.640 34.183 32.600 -0.095 0.000 1.523 31 M HN 0.661 nan 8.290 nan 0.000 0.467 32 A N 2.474 125.337 122.820 0.072 0.000 2.938 32 A HA 0.457 4.777 4.320 -0.000 0.000 0.344 32 A C -0.462 177.166 177.584 0.074 0.000 1.142 32 A CA -0.505 51.581 52.037 0.081 0.000 0.841 32 A CB -0.008 18.972 19.000 -0.035 0.000 1.083 32 A HN 0.697 nan 8.150 nan 0.000 0.479 33 S N 1.209 116.980 115.700 0.117 0.000 2.465 33 S HA 0.399 4.868 4.470 -0.000 0.000 0.280 33 S C 0.254 174.900 174.600 0.076 0.000 1.232 33 S CA 0.137 58.387 58.200 0.084 0.000 1.066 33 S CB 0.157 63.419 63.200 0.104 0.000 0.929 33 S HN 0.798 nan 8.310 nan 0.000 0.494 34 S N 5.905 121.627 115.700 0.037 0.000 2.519 34 S HA 0.574 5.044 4.470 -0.000 0.000 0.309 34 S C -2.778 171.831 174.600 0.015 0.000 1.100 34 S CA -1.655 56.565 58.200 0.033 0.000 1.059 34 S CB 1.305 64.515 63.200 0.016 0.000 1.008 34 S HN 0.664 nan 8.310 nan 0.000 0.478 35 P HA 0.303 nan 4.420 nan 0.000 0.268 35 P C -0.640 176.667 177.300 0.011 0.000 1.485 35 P CA 0.353 63.464 63.100 0.019 0.000 1.102 35 P CB -0.380 31.336 31.700 0.026 0.000 1.501 36 D N 0.590 120.988 120.400 -0.003 0.000 3.996 36 D HA -0.123 4.517 4.640 -0.000 0.000 0.271 36 D C 0.042 176.338 176.300 -0.006 0.000 1.979 36 D CA 0.192 54.189 54.000 -0.004 0.000 1.193 36 D CB -0.943 39.862 40.800 0.008 0.000 0.893 36 D HN 0.291 nan 8.370 nan 0.000 1.097 37 M N -0.536 119.062 119.600 -0.004 0.000 2.755 37 M HA 0.534 5.014 4.480 -0.000 0.000 0.273 37 M C -1.651 174.649 176.300 -0.001 0.000 1.278 37 M CA -0.717 54.578 55.300 -0.007 0.000 0.819 37 M CB 2.698 35.287 32.600 -0.018 0.000 1.694 37 M HN 0.452 nan 8.290 nan 0.000 0.460 38 D N -0.145 120.253 120.400 -0.002 0.000 2.706 38 D HA 0.342 4.982 4.640 -0.000 0.000 0.225 38 D C -0.463 175.837 176.300 0.001 0.000 1.241 38 D CA -0.493 53.510 54.000 0.004 0.000 0.784 38 D CB 1.626 42.435 40.800 0.015 0.000 1.521 38 D HN 0.564 nan 8.370 nan 0.000 0.461 39 L N 1.874 123.099 121.223 0.004 0.000 2.141 39 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 39 L C 2.457 179.339 176.870 0.021 0.000 1.094 39 L CA 1.208 56.050 54.840 0.004 0.000 0.763 39 L CB -0.525 41.537 42.059 0.004 0.000 0.908 39 L HN 0.581 nan 8.230 nan 0.000 0.437 40 A N 0.711 123.550 122.820 0.030 0.000 1.870 40 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 40 A C 2.115 179.761 177.584 0.103 0.000 1.286 40 A CA 3.371 55.440 52.037 0.052 0.000 0.682 40 A CB -1.017 18.010 19.000 0.045 0.000 0.844 40 A HN 0.492 nan 8.150 nan 0.000 0.460 41 T N -5.240 109.380 114.554 0.111 0.000 3.130 41 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 41 T C 0.915 175.614 174.700 -0.000 0.000 0.936 41 T CA 0.617 62.839 62.100 0.203 0.000 0.897 41 T CB 0.347 69.422 68.868 0.345 0.000 1.178 41 T HN 0.128 nan 8.240 nan 0.000 0.543 42 V N 1.211 121.114 119.914 -0.019 0.000 3.406 42 V HA 0.161 4.281 4.120 -0.000 0.000 0.263 42 V C 2.506 178.541 176.094 -0.099 0.000 1.172 42 V CA 1.385 63.648 62.300 -0.062 0.000 1.140 42 V CB 0.358 32.168 31.823 -0.021 0.000 0.784 42 V HN 0.550 nan 8.190 nan 0.000 0.467 43 S N 0.301 115.948 115.700 -0.087 0.000 2.510 43 S HA 0.166 4.635 4.470 -0.000 0.000 0.230 43 S C 2.084 176.605 174.600 -0.132 0.000 1.066 43 S CA 0.835 58.983 58.200 -0.087 0.000 0.941 43 S CB -0.006 63.169 63.200 -0.042 0.000 0.829 43 S HN 0.482 nan 8.310 nan 0.000 0.530 44 A N 1.697 124.442 122.820 -0.125 0.000 2.178 44 A HA 0.085 4.404 4.320 -0.000 0.000 0.218 44 A C 2.030 179.343 177.584 -0.452 0.000 1.157 44 A CA 1.065 53.016 52.037 -0.143 0.000 0.689 44 A CB -0.716 18.340 19.000 0.093 0.000 0.787 44 A HN 0.636 nan 8.150 nan 0.000 0.465 45 L N -1.487 119.378 121.223 -0.596 0.000 2.179 45 L HA -0.086 4.253 4.340 -0.000 0.000 0.208 45 L C 2.558 179.207 176.870 -0.368 0.000 1.096 45 L CA 0.710 55.123 54.840 -0.711 0.000 0.779 45 L CB -0.267 41.458 42.059 -0.557 0.000 0.922 45 L HN 0.268 nan 8.230 nan 0.000 0.443 46 R N 0.770 121.125 120.500 -0.242 0.000 2.126 46 R HA -0.264 4.076 4.340 -0.000 0.000 0.224 46 R C 2.137 178.366 176.300 -0.120 0.000 1.128 46 R CA 1.927 57.940 56.100 -0.145 0.000 0.895 46 R CB -0.975 29.265 30.300 -0.101 0.000 0.817 46 R HN 0.282 nan 8.270 nan 0.000 0.435 47 K N 0.444 120.785 120.400 -0.099 0.000 2.374 47 K HA -0.222 4.098 4.320 -0.000 0.000 0.202 47 K C 1.983 178.546 176.600 -0.063 0.000 1.044 47 K CA 1.460 57.710 56.287 -0.062 0.000 0.933 47 K CB -0.068 32.407 32.500 -0.043 0.000 0.745 47 K HN 0.001 nan 8.250 nan 0.000 0.474 48 M N -0.731 118.802 119.600 -0.113 0.000 2.062 48 M HA -0.007 4.473 4.480 -0.000 0.000 0.259 48 M C 1.047 177.300 176.300 -0.079 0.000 1.076 48 M CA 2.471 57.709 55.300 -0.103 0.000 1.122 48 M CB 0.039 32.524 32.600 -0.191 0.000 1.312 48 M HN 0.193 nan 8.290 nan 0.000 0.412 49 G N -0.501 108.241 108.800 -0.096 0.000 2.207 49 G HA2 0.063 4.023 3.960 -0.000 0.000 0.193 49 G HA3 0.063 4.023 3.960 -0.000 0.000 0.193 49 G C -0.824 173.994 174.900 -0.137 0.000 1.050 49 G CA -0.146 44.924 45.100 -0.050 0.000 0.780 49 G HN 0.518 nan 8.290 nan 0.000 0.504 50 V N 0.990 120.818 119.914 -0.143 0.000 2.311 50 V HA 0.462 4.582 4.120 -0.000 0.000 0.275 50 V C 0.421 176.462 176.094 -0.087 0.000 1.022 50 V CA -1.272 60.941 62.300 -0.145 0.000 0.830 50 V CB 1.169 32.877 31.823 -0.191 0.000 1.012 50 V HN 0.267 nan 8.190 nan 0.000 0.452 51 K N 4.017 124.393 120.400 -0.040 0.000 2.511 51 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 51 K C -0.435 176.142 176.600 -0.039 0.000 1.008 51 K CA 0.399 56.668 56.287 -0.029 0.000 1.050 51 K CB 0.301 32.786 32.500 -0.024 0.000 0.889 51 K HN 0.691 nan 8.250 nan 0.000 0.484 52 L N 2.702 123.902 121.223 -0.037 0.000 2.272 52 L HA 0.319 4.659 4.340 -0.000 0.000 0.289 52 L C -0.804 176.053 176.870 -0.022 0.000 1.032 52 L CA -0.207 54.614 54.840 -0.032 0.000 0.810 52 L CB 1.153 43.185 42.059 -0.046 0.000 1.205 52 L HN 0.539 nan 8.230 nan 0.000 0.422 53 T N 6.630 121.183 114.554 -0.003 0.000 2.749 53 T HA 0.322 4.672 4.350 -0.000 0.000 0.287 53 T C -1.822 172.860 174.700 -0.031 0.000 0.970 53 T CA -1.040 61.062 62.100 0.004 0.000 0.980 53 T CB 1.419 70.318 68.868 0.052 0.000 0.924 53 T HN 0.522 nan 8.240 nan 0.000 0.456 54 P HA -0.047 nan 4.420 nan 0.000 0.239 54 P C -0.189 176.873 177.300 -0.398 0.000 1.184 54 P CA 0.562 63.509 63.100 -0.254 0.000 0.760 54 P CB 0.264 31.766 31.700 -0.330 0.000 0.884 55 H N 0.169 119.256 119.070 0.028 0.000 2.744 55 H HA 0.213 4.768 4.556 -0.000 0.000 0.339 55 H C 0.870 176.221 175.328 0.038 0.000 1.004 55 H CA -0.694 55.371 56.048 0.030 0.000 1.257 55 H CB 1.130 30.907 29.762 0.026 0.000 1.552 55 H HN -0.078 nan 8.280 nan 0.000 0.522 56 N N 2.212 121.007 118.700 0.158 0.000 2.680 56 N HA -0.076 4.663 4.740 -0.000 0.000 0.197 56 N C 0.905 176.467 175.510 0.087 0.000 1.288 56 N CA 0.581 53.693 53.050 0.102 0.000 0.924 56 N CB 0.604 39.134 38.487 0.071 0.000 1.025 56 N HN 0.574 nan 8.380 nan 0.000 0.447 57 K N 0.931 121.398 120.400 0.111 0.000 2.214 57 K HA 0.090 4.410 4.320 -0.000 0.000 0.210 57 K C 1.493 178.151 176.600 0.098 0.000 1.036 57 K CA 0.267 56.598 56.287 0.075 0.000 0.958 57 K CB 0.009 32.532 32.500 0.037 0.000 0.973 57 K HN 0.084 nan 8.250 nan 0.000 0.466 58 E N 0.997 121.268 120.200 0.119 0.000 2.273 58 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 58 E C 1.411 178.117 176.600 0.176 0.000 1.002 58 E CA 1.334 57.809 56.400 0.124 0.000 0.828 58 E CB -0.247 29.519 29.700 0.111 0.000 0.747 58 E HN 0.256 nan 8.360 nan 0.000 0.491 59 T N 0.258 114.922 114.554 0.184 0.000 3.043 59 T HA -0.016 4.333 4.350 -0.000 0.000 0.263 59 T C 1.769 176.609 174.700 0.232 0.000 1.094 59 T CA 0.446 62.717 62.100 0.286 0.000 1.127 59 T CB 0.249 69.245 68.868 0.215 0.000 0.905 59 T HN 0.013 nan 8.240 nan 0.000 0.490 60 V N 1.182 121.172 119.914 0.127 0.000 3.573 60 V HA 0.020 4.140 4.120 -0.000 0.000 0.270 60 V C 2.064 178.217 176.094 0.098 0.000 1.221 60 V CA 0.730 63.072 62.300 0.069 0.000 1.163 60 V CB -0.514 31.335 31.823 0.042 0.000 0.847 60 V HN 0.252 nan 8.190 nan 0.000 0.468 61 Q N 0.598 120.475 119.800 0.128 0.000 1.909 61 Q HA -0.027 4.313 4.340 -0.000 0.000 0.209 61 Q C 2.365 178.396 176.000 0.052 0.000 0.974 61 Q CA 1.633 57.501 55.803 0.109 0.000 0.851 61 Q CB -0.915 27.911 28.738 0.146 0.000 0.904 61 Q HN 0.809 nan 8.270 nan 0.000 0.445 62 H N -0.131 118.963 119.070 0.041 0.000 2.520 62 H HA 0.008 4.564 4.556 -0.000 0.000 0.295 62 H C 0.202 175.551 175.328 0.036 0.000 1.096 62 H CA 1.055 57.123 56.048 0.034 0.000 1.249 62 H CB -0.741 29.047 29.762 0.043 0.000 1.365 62 H HN -0.042 nan 8.280 nan 0.000 0.556 63 S N 0.845 116.142 115.700 -0.670 0.000 2.639 63 S HA -0.033 4.436 4.470 -0.000 0.000 0.252 63 S C 0.843 175.334 174.600 -0.181 0.000 1.413 63 S CA 1.016 58.949 58.200 -0.444 0.000 0.974 63 S CB 0.302 63.396 63.200 -0.177 0.000 0.899 63 S HN 0.704 nan 8.310 nan 0.000 0.562 64 D N -1.545 118.792 120.400 -0.106 0.000 2.599 64 D HA 0.140 4.779 4.640 -0.000 0.000 0.472 64 D C -1.070 175.201 176.300 -0.048 0.000 1.161 64 D CA 0.228 54.187 54.000 -0.068 0.000 1.048 64 D CB 0.184 40.940 40.800 -0.073 0.000 1.602 64 D HN 0.346 nan 8.370 nan 0.000 0.380 65 V N 0.777 120.651 119.914 -0.067 0.000 2.700 65 V HA 0.324 4.444 4.120 -0.000 0.000 0.246 65 V C -2.277 173.693 176.094 -0.207 0.000 1.817 65 V CA -0.741 61.468 62.300 -0.152 0.000 0.832 65 V CB 1.094 32.803 31.823 -0.191 0.000 1.340 65 V HN 0.112 nan 8.190 nan 0.000 0.479 66 L N 6.158 127.198 121.223 -0.306 0.000 2.431 66 L HA 0.713 5.053 4.340 -0.000 0.000 0.266 66 L C -1.402 175.217 176.870 -0.419 0.000 0.978 66 L CA -0.611 54.059 54.840 -0.283 0.000 0.822 66 L CB 2.146 44.080 42.059 -0.208 0.000 1.310 66 L HN 0.713 nan 8.230 nan 0.000 0.409 67 F N 5.259 124.938 119.950 -0.452 0.000 2.368 67 F HA 0.221 4.748 4.527 -0.000 0.000 0.362 67 F C 0.354 175.963 175.800 -0.319 0.000 1.137 67 F CA -0.323 57.429 58.000 -0.414 0.000 1.161 67 F CB 0.959 39.604 39.000 -0.591 0.000 1.265 67 F HN 0.250 nan 8.300 nan 0.000 0.530 68 L N 4.638 125.804 121.223 -0.094 0.000 2.376 68 L HA 0.351 4.691 4.340 -0.000 0.000 0.250 68 L C 0.557 177.434 176.870 0.013 0.000 1.335 68 L CA -0.036 54.773 54.840 -0.051 0.000 1.214 68 L CB -0.878 41.133 42.059 -0.081 0.000 1.395 68 L HN 0.562 nan 8.230 nan 0.000 0.424 69 A N 4.106 126.962 122.820 0.059 0.000 3.016 69 A HA 0.601 4.921 4.320 -0.000 0.000 0.303 69 A C -0.423 177.218 177.584 0.096 0.000 1.507 69 A CA -0.418 51.679 52.037 0.101 0.000 1.196 69 A CB -0.348 18.747 19.000 0.160 0.000 1.169 69 A HN 0.300 nan 8.150 nan 0.000 0.544 70 V N 1.049 120.997 119.914 0.057 0.000 2.815 70 V HA 0.305 4.425 4.120 -0.000 0.000 0.314 70 V C -0.162 175.957 176.094 0.041 0.000 1.064 70 V CA -1.325 60.998 62.300 0.037 0.000 0.952 70 V CB 1.860 33.676 31.823 -0.012 0.000 1.020 70 V HN 0.704 nan 8.190 nan 0.000 0.439 71 K N 4.196 124.637 120.400 0.069 0.000 2.437 71 K HA 0.087 4.407 4.320 -0.000 0.000 0.277 71 K C -1.844 174.849 176.600 0.154 0.000 1.073 71 K CA -0.945 55.437 56.287 0.158 0.000 1.105 71 K CB -0.206 32.490 32.500 0.327 0.000 0.881 71 K HN 0.329 nan 8.250 nan 0.000 0.475 72 P HA -0.340 nan 4.420 nan 0.000 0.229 72 P C 0.815 178.158 177.300 0.073 0.000 1.152 72 P CA 1.732 64.883 63.100 0.084 0.000 0.915 72 P CB -0.157 31.592 31.700 0.082 0.000 0.784 73 H N -2.017 117.016 119.070 -0.063 0.000 2.560 73 H HA -0.027 4.529 4.556 -0.000 0.000 0.283 73 H C 1.233 176.424 175.328 -0.229 0.000 1.028 73 H CA 0.945 56.924 56.048 -0.115 0.000 1.221 73 H CB -0.663 29.023 29.762 -0.127 0.000 1.363 73 H HN 0.182 nan 8.280 nan 0.000 0.594 74 I N 0.645 120.880 120.570 -0.560 0.000 4.227 74 I HA 0.020 4.190 4.170 -0.000 0.000 0.334 74 I C 2.135 178.151 176.117 -0.169 0.000 1.341 74 I CA -0.324 60.654 61.300 -0.537 0.000 1.123 74 I CB -0.014 37.637 38.000 -0.581 0.000 1.097 74 I HN 0.101 nan 8.210 nan 0.000 0.399 75 I N 2.402 122.921 120.570 -0.086 0.000 2.264 75 I HA -0.182 3.987 4.170 -0.000 0.000 0.248 75 I C -0.175 175.956 176.117 0.025 0.000 1.111 75 I CA 1.964 63.253 61.300 -0.018 0.000 1.382 75 I CB -1.974 36.026 38.000 0.001 0.000 1.060 75 I HN 0.142 nan 8.210 nan 0.000 0.418 76 P HA -0.094 nan 4.420 nan 0.000 0.214 76 P C 1.854 179.284 177.300 0.216 0.000 1.162 76 P CA 1.166 64.355 63.100 0.147 0.000 0.874 76 P CB -0.142 31.683 31.700 0.208 0.000 0.784 77 F N -0.559 119.365 119.950 -0.044 0.000 2.147 77 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 77 F C 2.192 177.965 175.800 -0.046 0.000 1.084 77 F CA 0.960 58.937 58.000 -0.039 0.000 1.268 77 F CB -1.282 37.687 39.000 -0.053 0.000 1.009 77 F HN -0.106 nan 8.300 nan 0.000 0.486 78 I N -0.699 119.957 120.570 0.143 0.000 2.406 78 I HA -0.177 3.993 4.170 -0.000 0.000 0.249 78 I C 2.274 178.375 176.117 -0.028 0.000 1.122 78 I CA 0.996 62.321 61.300 0.042 0.000 1.431 78 I CB -1.269 36.739 38.000 0.014 0.000 1.087 78 I HN 0.143 nan 8.210 nan 0.000 0.424 79 L N 0.387 121.585 121.223 -0.043 0.000 2.551 79 L HA -0.131 4.208 4.340 -0.000 0.000 0.228 79 L C 1.405 178.146 176.870 -0.215 0.000 1.153 79 L CA 0.612 55.374 54.840 -0.129 0.000 0.851 79 L CB -0.388 41.609 42.059 -0.103 0.000 0.959 79 L HN 0.167 nan 8.230 nan 0.000 0.451 80 D N -0.601 119.727 120.400 -0.120 0.000 2.333 80 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 80 D C 1.871 178.105 176.300 -0.110 0.000 0.984 80 D CA 0.577 54.513 54.000 -0.107 0.000 0.873 80 D CB 0.355 41.139 40.800 -0.027 0.000 0.935 80 D HN 0.322 nan 8.370 nan 0.000 0.521 81 E N -0.011 120.133 120.200 -0.095 0.000 2.400 81 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 81 E C 1.096 177.637 176.600 -0.098 0.000 1.012 81 E CA 0.310 56.672 56.400 -0.064 0.000 0.875 81 E CB 0.408 30.096 29.700 -0.019 0.000 0.859 81 E HN 0.047 nan 8.360 nan 0.000 0.498 82 I N -0.246 120.221 120.570 -0.172 0.000 4.187 82 I HA 0.161 4.330 4.170 -0.000 0.000 0.326 82 I C 2.122 178.061 176.117 -0.296 0.000 1.302 82 I CA 0.612 61.799 61.300 -0.187 0.000 1.196 82 I CB -0.705 37.184 38.000 -0.184 0.000 1.095 82 I HN 0.092 nan 8.210 nan 0.000 0.411 83 G N 2.017 110.474 108.800 -0.571 0.000 2.672 83 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 83 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 83 G C 1.488 176.148 174.900 -0.400 0.000 1.238 83 G CA 1.286 45.695 45.100 -1.151 0.000 0.791 83 G HN 0.459 nan 8.290 nan 0.000 0.606 84 A N -0.246 122.560 122.820 -0.023 0.000 2.252 84 A HA 0.266 4.586 4.320 -0.000 0.000 0.207 84 A C 1.238 178.853 177.584 0.053 0.000 1.194 84 A CA 1.362 53.505 52.037 0.178 0.000 0.809 84 A CB -0.019 19.119 19.000 0.230 0.000 0.814 84 A HN 0.281 nan 8.150 nan 0.000 0.482 85 D N -0.518 119.871 120.400 -0.018 0.000 2.431 85 D HA 0.188 4.827 4.640 -0.000 0.000 0.213 85 D C 0.421 176.738 176.300 0.028 0.000 1.130 85 D CA -0.168 53.832 54.000 0.000 0.000 0.834 85 D CB 0.340 41.126 40.800 -0.023 0.000 0.985 85 D HN 0.248 nan 8.370 nan 0.000 0.504 86 I N 0.800 121.378 120.570 0.013 0.000 3.079 86 I HA 0.249 4.419 4.170 -0.000 0.000 0.295 86 I C 1.064 177.282 176.117 0.169 0.000 1.094 86 I CA 0.172 61.519 61.300 0.078 0.000 1.295 86 I CB 0.695 38.695 38.000 -0.001 0.000 1.443 86 I HN -0.070 nan 8.210 nan 0.000 0.607 87 E N 0.765 121.146 120.200 0.302 0.000 2.109 87 E HA 0.218 4.568 4.350 -0.000 0.000 0.168 87 E C -0.501 176.084 176.600 -0.025 0.000 1.133 87 E CA -0.562 55.850 56.400 0.021 0.000 0.857 87 E CB 0.762 30.317 29.700 -0.241 0.000 2.101 87 E HN 0.446 nan 8.360 nan 0.000 0.480 88 D N -0.414 119.901 120.400 -0.141 0.000 2.531 88 D HA -0.006 4.634 4.640 -0.000 0.000 0.263 88 D C 1.682 177.910 176.300 -0.119 0.000 1.057 88 D CA 0.550 54.493 54.000 -0.094 0.000 0.909 88 D CB 0.086 40.837 40.800 -0.082 0.000 1.236 88 D HN 0.156 nan 8.370 nan 0.000 0.494 89 R N 1.511 121.875 120.500 -0.226 0.000 2.081 89 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 89 R C 0.603 176.827 176.300 -0.127 0.000 1.131 89 R CA 1.263 57.246 56.100 -0.194 0.000 0.960 89 R CB -1.817 28.347 30.300 -0.227 0.000 0.856 89 R HN 0.318 nan 8.270 nan 0.000 0.436 90 H N -0.410 118.601 119.070 -0.098 0.000 2.481 90 H HA 0.608 5.164 4.556 -0.000 0.000 0.339 90 H C -0.556 174.695 175.328 -0.129 0.000 1.131 90 H CA -2.371 53.602 56.048 -0.124 0.000 1.301 90 H CB 0.535 30.213 29.762 -0.139 0.000 1.476 90 H HN 0.052 nan 8.280 nan 0.000 0.529 91 I N 1.624 122.184 120.570 -0.016 0.000 2.530 91 I HA 0.214 4.384 4.170 -0.000 0.000 0.297 91 I C -0.310 175.676 176.117 -0.218 0.000 1.011 91 I CA -1.057 60.179 61.300 -0.106 0.000 1.107 91 I CB 2.128 40.049 38.000 -0.131 0.000 1.285 91 I HN 0.438 nan 8.210 nan 0.000 0.436 92 V N 5.968 125.750 119.914 -0.220 0.000 2.299 92 V HA 0.089 4.209 4.120 -0.000 0.000 0.255 92 V C 0.512 176.431 176.094 -0.292 0.000 1.100 92 V CA -0.605 61.534 62.300 -0.269 0.000 0.938 92 V CB 0.512 32.209 31.823 -0.210 0.000 1.139 92 V HN 0.576 nan 8.190 nan 0.000 0.490 93 V N 2.278 121.908 119.914 -0.473 0.000 1.984 93 V HA 0.220 4.340 4.120 -0.000 0.000 0.272 93 V C 0.937 176.799 176.094 -0.386 0.000 1.706 93 V CA -0.029 61.936 62.300 -0.559 0.000 1.644 93 V CB -0.118 31.007 31.823 -1.163 0.000 1.509 93 V HN 0.659 nan 8.190 nan 0.000 0.511 94 S N 2.661 118.247 115.700 -0.190 0.000 2.443 94 S HA 0.254 4.723 4.470 -0.000 0.000 0.284 94 S C 0.115 174.725 174.600 0.016 0.000 1.206 94 S CA -0.306 57.852 58.200 -0.071 0.000 1.074 94 S CB -0.542 62.623 63.200 -0.058 0.000 0.963 94 S HN 0.848 nan 8.310 nan 0.000 0.501 95 c N 5.660 124.320 118.600 0.100 0.000 2.294 95 c HA 0.864 5.434 4.570 -0.000 0.000 0.319 95 c C 0.379 174.532 174.090 0.106 0.000 1.164 95 c CA -0.785 55.624 56.329 0.134 0.000 1.497 95 c CB -0.972 41.678 42.510 0.233 0.000 2.061 95 c HN 0.979 nan 8.230 nan 0.000 0.438 96 A N 2.033 124.898 122.820 0.075 0.000 2.549 96 A HA 0.911 5.231 4.320 -0.000 0.000 0.297 96 A C -0.600 177.016 177.584 0.053 0.000 1.061 96 A CA -0.334 51.742 52.037 0.064 0.000 0.690 96 A CB 0.824 19.856 19.000 0.054 0.000 1.287 96 A HN 1.208 nan 8.150 nan 0.000 0.402 97 A N 0.202 123.051 122.820 0.049 0.000 2.366 97 A HA 0.599 4.919 4.320 -0.000 0.000 0.272 97 A C 1.360 178.966 177.584 0.037 0.000 1.135 97 A CA 0.636 52.697 52.037 0.040 0.000 0.804 97 A CB -0.329 18.691 19.000 0.033 0.000 1.064 97 A HN 2.825 nan 8.150 nan 0.000 0.499 98 G N 1.002 109.821 108.800 0.032 0.000 2.176 98 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.253 98 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.253 98 G C 0.097 175.016 174.900 0.031 0.000 0.979 98 G CA 0.165 45.283 45.100 0.030 0.000 0.641 98 G HN 1.490 nan 8.290 nan 0.000 0.530 99 V N 2.651 122.584 119.914 0.032 0.000 2.333 99 V HA 0.499 4.619 4.120 -0.000 0.000 0.274 99 V C 1.064 177.173 176.094 0.025 0.000 1.028 99 V CA -0.067 62.251 62.300 0.030 0.000 0.851 99 V CB 0.942 32.782 31.823 0.029 0.000 1.000 99 V HN 0.335 nan 8.190 nan 0.000 0.456 100 T N 4.550 119.118 114.554 0.024 0.000 2.724 100 T HA 0.075 4.425 4.350 -0.000 0.000 0.324 100 T C 1.186 175.896 174.700 0.017 0.000 1.071 100 T CA 0.129 62.241 62.100 0.020 0.000 1.061 100 T CB 0.822 69.701 68.868 0.019 0.000 0.990 100 T HN 0.582 nan 8.240 nan 0.000 0.543 101 I N 0.509 121.087 120.570 0.014 0.000 2.852 101 I HA 0.024 4.194 4.170 -0.000 0.000 0.264 101 I C 1.996 178.119 176.117 0.011 0.000 1.179 101 I CA 1.135 62.440 61.300 0.009 0.000 1.480 101 I CB -0.081 37.922 38.000 0.006 0.000 1.111 101 I HN 0.506 nan 8.210 nan 0.000 0.441 102 S N -0.927 114.780 115.700 0.012 0.000 2.593 102 S HA 0.034 4.504 4.470 -0.000 0.000 0.217 102 S C 1.883 176.498 174.600 0.025 0.000 0.966 102 S CA 0.788 58.998 58.200 0.016 0.000 0.914 102 S CB -0.187 63.020 63.200 0.011 0.000 0.776 102 S HN 0.527 nan 8.310 nan 0.000 0.523 103 S N 1.024 116.739 115.700 0.024 0.000 2.441 103 S HA 0.187 4.657 4.470 -0.000 0.000 0.224 103 S C 1.524 176.142 174.600 0.029 0.000 1.043 103 S CA 0.261 58.478 58.200 0.029 0.000 0.948 103 S CB -0.065 63.151 63.200 0.028 0.000 0.810 103 S HN 0.398 nan 8.310 nan 0.000 0.504 104 I N 1.350 121.932 120.570 0.020 0.000 2.703 104 I HA 0.136 4.306 4.170 -0.000 0.000 0.259 104 I C 2.221 178.352 176.117 0.023 0.000 1.151 104 I CA 0.828 62.133 61.300 0.008 0.000 1.470 104 I CB -0.050 37.943 38.000 -0.011 0.000 1.112 104 I HN 0.256 nan 8.210 nan 0.000 0.437 105 E N 0.714 120.937 120.200 0.039 0.000 2.435 105 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 105 E C 0.484 177.134 176.600 0.084 0.000 1.029 105 E CA 0.497 56.942 56.400 0.075 0.000 0.865 105 E CB 0.202 29.945 29.700 0.072 0.000 0.833 105 E HN 0.361 nan 8.360 nan 0.000 0.510 106 K N 0.606 121.044 120.400 0.065 0.000 3.082 106 K HA 0.225 4.545 4.320 -0.000 0.000 0.203 106 K C 0.281 176.928 176.600 0.080 0.000 1.177 106 K CA 0.009 56.338 56.287 0.069 0.000 1.041 106 K CB 0.766 33.296 32.500 0.050 0.000 1.312 106 K HN -0.128 nan 8.250 nan 0.000 0.526 107 K N 0.152 120.614 120.400 0.103 0.000 2.183 107 K HA 0.129 4.449 4.320 -0.000 0.000 0.145 107 K C 0.463 177.170 176.600 0.179 0.000 2.020 107 K CA 0.124 56.494 56.287 0.139 0.000 1.116 107 K CB 0.446 32.995 32.500 0.082 0.000 2.056 107 K HN 0.142 nan 8.250 nan 0.000 0.480 108 L N 0.457 121.740 121.223 0.099 0.000 2.467 108 L HA 0.204 4.544 4.340 -0.000 0.000 0.213 108 L C 1.564 178.530 176.870 0.161 0.000 1.053 108 L CA 0.474 55.330 54.840 0.027 0.000 0.847 108 L CB 0.436 42.453 42.059 -0.069 0.000 1.075 108 L HN -0.001 nan 8.230 nan 0.000 0.479 109 S N 0.612 116.390 115.700 0.131 0.000 2.507 109 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 109 S C 1.785 176.466 174.600 0.134 0.000 0.988 109 S CA 0.895 59.157 58.200 0.104 0.000 0.944 109 S CB -0.081 63.186 63.200 0.111 0.000 0.762 109 S HN 0.423 nan 8.310 nan 0.000 0.526 110 A N -0.419 122.531 122.820 0.217 0.000 2.238 110 A HA 0.330 4.650 4.320 -0.000 0.000 0.208 110 A C 1.090 178.672 177.584 -0.003 0.000 1.177 110 A CA 0.510 52.607 52.037 0.101 0.000 0.804 110 A CB -0.253 18.787 19.000 0.068 0.000 0.823 110 A HN 0.432 nan 8.150 nan 0.000 0.482 111 F N -1.341 118.599 119.950 -0.017 0.000 2.373 111 F HA 0.427 4.954 4.527 -0.000 0.000 0.253 111 F C 0.992 176.777 175.800 -0.025 0.000 0.954 111 F CA -0.221 57.767 58.000 -0.019 0.000 1.136 111 F CB -0.518 38.471 39.000 -0.018 0.000 1.342 111 F HN -0.056 nan 8.300 nan 0.000 0.701 112 R N 1.352 121.980 120.500 0.213 0.000 2.577 112 R HA 0.298 4.637 4.340 -0.000 0.000 0.269 112 R C -1.906 174.404 176.300 0.017 0.000 1.084 112 R CA -1.818 54.329 56.100 0.078 0.000 1.163 112 R CB -0.035 30.290 30.300 0.042 0.000 1.100 112 R HN -0.095 nan 8.270 nan 0.000 0.547 113 P HA -0.153 nan 4.420 nan 0.000 0.207 113 P C -0.955 176.260 177.300 -0.141 0.000 0.926 113 P CA 1.742 64.806 63.100 -0.060 0.000 0.982 113 P CB 0.102 31.765 31.700 -0.062 0.000 0.686 114 A N -0.719 121.942 122.820 -0.264 0.000 2.536 114 A HA 0.421 4.741 4.320 -0.000 0.000 0.329 114 A C -2.462 174.751 177.584 -0.619 0.000 1.321 114 A CA -1.431 50.183 52.037 -0.705 0.000 0.804 114 A CB 0.071 18.619 19.000 -0.753 0.000 1.126 114 A HN 0.126 nan 8.150 nan 0.000 0.480 115 P HA 0.120 nan 4.420 nan 0.000 0.271 115 P C -0.646 176.631 177.300 -0.038 0.000 1.233 115 P CA 0.086 63.102 63.100 -0.141 0.000 0.764 115 P CB 0.453 32.114 31.700 -0.065 0.000 0.825 116 R N 2.476 122.969 120.500 -0.011 0.000 2.291 116 R HA 0.380 4.719 4.340 -0.000 0.000 0.333 116 R C -0.243 176.055 176.300 -0.003 0.000 1.082 116 R CA -0.528 55.603 56.100 0.050 0.000 0.948 116 R CB 0.183 30.490 30.300 0.012 0.000 1.009 116 R HN 0.274 nan 8.270 nan 0.000 0.460 117 V N 5.338 125.264 119.914 0.019 0.000 2.531 117 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 117 V C -0.054 176.016 176.094 -0.040 0.000 1.034 117 V CA -0.991 61.288 62.300 -0.034 0.000 0.865 117 V CB 1.864 33.678 31.823 -0.015 0.000 0.995 117 V HN 0.601 nan 8.190 nan 0.000 0.424 118 I N 1.717 122.240 120.570 -0.078 0.000 2.411 118 I HA 0.596 4.765 4.170 -0.000 0.000 0.284 118 I C -0.251 175.845 176.117 -0.033 0.000 1.012 118 I CA -0.835 60.432 61.300 -0.055 0.000 1.119 118 I CB 1.194 39.133 38.000 -0.101 0.000 1.261 118 I HN 0.716 nan 8.210 nan 0.000 0.448 119 R N 5.416 125.924 120.500 0.013 0.000 2.594 119 R HA 0.557 4.897 4.340 -0.000 0.000 0.272 119 R C -0.639 175.711 176.300 0.084 0.000 1.074 119 R CA 0.066 56.186 56.100 0.034 0.000 1.105 119 R CB 0.945 31.266 30.300 0.035 0.000 1.008 119 R HN 0.987 nan 8.270 nan 0.000 0.472 120 c N 4.867 123.528 118.600 0.100 0.000 3.082 120 c HA 0.603 5.173 4.570 -0.000 0.000 0.324 120 c C -1.220 172.949 174.090 0.131 0.000 1.210 120 c CA -1.080 55.342 56.329 0.154 0.000 1.366 120 c CB 1.943 44.582 42.510 0.215 0.000 1.756 120 c HN 0.790 nan 8.230 nan 0.000 0.485 121 M N 3.968 123.638 119.600 0.116 0.000 2.393 121 M HA 0.734 5.214 4.480 -0.000 0.000 0.316 121 M C -0.117 176.235 176.300 0.087 0.000 1.087 121 M CA 0.404 55.756 55.300 0.087 0.000 0.937 121 M CB 2.143 34.778 32.600 0.057 0.000 1.668 121 M HN 1.212 nan 8.290 nan 0.000 0.438 122 T N 0.930 115.527 114.554 0.072 0.000 2.769 122 T HA 0.687 5.037 4.350 -0.000 0.000 0.306 122 T C -1.034 173.681 174.700 0.025 0.000 1.400 122 T CA -0.936 61.197 62.100 0.054 0.000 1.007 122 T CB 1.670 70.574 68.868 0.060 0.000 1.392 122 T HN 0.684 nan 8.240 nan 0.000 0.500 123 N N -0.481 118.222 118.700 0.004 0.000 2.592 123 N HA 0.509 5.249 4.740 -0.000 0.000 0.292 123 N C 1.048 176.545 175.510 -0.022 0.000 1.260 123 N CA -0.603 52.436 53.050 -0.019 0.000 0.910 123 N CB -0.119 38.340 38.487 -0.048 0.000 1.257 123 N HN 0.607 nan 8.380 nan 0.000 0.569 124 T N -0.608 113.935 114.554 -0.018 0.000 2.746 124 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 124 T C -1.142 173.539 174.700 -0.032 0.000 1.039 124 T CA 1.192 63.281 62.100 -0.017 0.000 1.142 124 T CB -1.183 67.699 68.868 0.024 0.000 0.866 124 T HN 0.593 nan 8.240 nan 0.000 0.444 125 P HA -0.016 nan 4.420 nan 0.000 0.247 125 P C 1.279 178.550 177.300 -0.048 0.000 1.215 125 P CA 0.574 63.664 63.100 -0.017 0.000 0.752 125 P CB -0.788 30.906 31.700 -0.010 0.000 0.927 126 V N -4.096 115.774 119.914 -0.074 0.000 3.041 126 V HA -0.085 4.035 4.120 -0.000 0.000 0.260 126 V C 2.245 178.248 176.094 -0.152 0.000 1.105 126 V CA 0.697 62.929 62.300 -0.114 0.000 1.125 126 V CB -1.463 30.274 31.823 -0.143 0.000 0.730 126 V HN -0.075 nan 8.190 nan 0.000 0.479 127 V N 0.473 120.301 119.914 -0.143 0.000 2.660 127 V HA -0.115 4.005 4.120 -0.000 0.000 0.257 127 V C 1.301 177.314 176.094 -0.135 0.000 1.088 127 V CA 1.489 63.683 62.300 -0.176 0.000 1.106 127 V CB -0.654 31.054 31.823 -0.193 0.000 0.686 127 V HN 0.507 nan 8.190 nan 0.000 0.481 128 V N -1.427 118.429 119.914 -0.097 0.000 3.182 128 V HA 0.349 4.469 4.120 -0.000 0.000 0.311 128 V C 1.138 177.195 176.094 -0.062 0.000 1.221 128 V CA -0.811 61.449 62.300 -0.066 0.000 1.060 128 V CB 1.771 33.571 31.823 -0.038 0.000 1.164 128 V HN 0.060 nan 8.190 nan 0.000 0.466 129 R N 0.418 120.897 120.500 -0.035 0.000 2.328 129 R HA 0.059 4.399 4.340 -0.000 0.000 0.200 129 R C -0.191 176.107 176.300 -0.004 0.000 0.983 129 R CA 0.421 56.508 56.100 -0.023 0.000 1.062 129 R CB 0.248 30.547 30.300 -0.002 0.000 0.956 129 R HN 0.609 nan 8.270 nan 0.000 0.479 130 E N 0.485 120.681 120.200 -0.007 0.000 2.884 130 E HA 0.219 4.569 4.350 -0.000 0.000 0.221 130 E C -0.493 176.108 176.600 0.002 0.000 1.137 130 E CA -0.149 56.255 56.400 0.008 0.000 1.160 130 E CB 1.113 30.818 29.700 0.009 0.000 1.385 130 E HN 0.295 nan 8.360 nan 0.000 0.442 131 G N 0.076 108.881 108.800 0.009 0.000 2.452 131 G HA2 0.566 4.526 3.960 -0.000 0.000 0.324 131 G HA3 0.566 4.526 3.960 -0.000 0.000 0.324 131 G C -0.593 174.345 174.900 0.064 0.000 1.214 131 G CA -0.650 44.455 45.100 0.008 0.000 0.947 131 G HN 0.270 nan 8.290 nan 0.000 0.478 132 A N 1.695 124.555 122.820 0.066 0.000 2.309 132 A HA 0.735 5.055 4.320 -0.000 0.000 0.290 132 A C 0.540 178.203 177.584 0.132 0.000 1.206 132 A CA -0.110 52.019 52.037 0.153 0.000 0.850 132 A CB 0.228 19.280 19.000 0.088 0.000 1.118 132 A HN 1.391 nan 8.150 nan 0.000 0.523 133 T N -0.240 114.405 114.554 0.151 0.000 2.928 133 T HA 0.650 5.000 4.350 -0.000 0.000 0.296 133 T C -0.840 173.868 174.700 0.013 0.000 1.000 133 T CA -0.591 61.557 62.100 0.081 0.000 0.989 133 T CB 1.067 69.983 68.868 0.080 0.000 1.005 133 T HN 0.639 nan 8.240 nan 0.000 0.442 134 V N 4.288 124.218 119.914 0.026 0.000 2.841 134 V HA 0.739 4.858 4.120 -0.000 0.000 0.310 134 V C -1.056 175.039 176.094 0.001 0.000 1.090 134 V CA -1.088 61.162 62.300 -0.083 0.000 0.930 134 V CB 1.612 33.400 31.823 -0.058 0.000 1.014 134 V HN 1.040 nan 8.190 nan 0.000 0.425 135 Y N 1.759 122.060 120.300 0.002 0.000 2.693 135 Y HA 0.998 5.548 4.550 -0.000 0.000 0.331 135 Y C -0.339 175.559 175.900 -0.003 0.000 1.092 135 Y CA -1.722 56.383 58.100 0.008 0.000 1.131 135 Y CB 1.789 40.255 38.460 0.009 0.000 1.318 135 Y HN 0.808 nan 8.280 nan 0.000 0.510 136 A N 0.886 123.909 122.820 0.337 0.000 2.437 136 A HA 0.587 4.907 4.320 -0.000 0.000 0.293 136 A C -0.990 176.696 177.584 0.170 0.000 1.038 136 A CA -0.380 51.778 52.037 0.202 0.000 0.708 136 A CB 0.647 19.696 19.000 0.082 0.000 1.251 136 A HN 1.140 nan 8.150 nan 0.000 0.409 137 T N 0.342 114.983 114.554 0.145 0.000 2.753 137 T HA 0.642 4.992 4.350 -0.000 0.000 0.297 137 T C 0.303 175.015 174.700 0.019 0.000 0.981 137 T CA 0.088 62.222 62.100 0.056 0.000 0.956 137 T CB 1.087 69.983 68.868 0.046 0.000 0.936 137 T HN 1.357 nan 8.240 nan 0.000 0.463 138 G N 2.558 111.355 108.800 -0.006 0.000 2.416 138 G HA2 0.530 4.490 3.960 -0.000 0.000 0.324 138 G HA3 0.530 4.490 3.960 -0.000 0.000 0.324 138 G C 0.710 175.554 174.900 -0.093 0.000 1.194 138 G CA -0.019 45.058 45.100 -0.038 0.000 0.922 138 G HN 1.395 nan 8.290 nan 0.000 0.467 139 T N 0.447 114.920 114.554 -0.136 0.000 13.375 139 T HA -0.430 3.920 4.350 -0.000 0.000 0.419 139 T C 0.998 175.568 174.700 -0.217 0.000 1.441 139 T CA 1.672 63.617 62.100 -0.259 0.000 2.356 139 T CB -1.567 66.986 68.868 -0.525 0.000 2.802 139 T HN 0.765 nan 8.240 nan 0.000 0.584 140 H N 3.972 123.036 119.070 -0.011 0.000 4.288 140 H HA 0.696 5.252 4.556 -0.000 0.000 0.184 140 H C 0.638 175.951 175.328 -0.026 0.000 1.451 140 H CA 0.616 56.654 56.048 -0.016 0.000 1.364 140 H CB -1.604 28.148 29.762 -0.016 0.000 1.615 140 H HN 0.979 nan 8.280 nan 0.000 0.800 141 A N 1.785 124.630 122.820 0.041 0.000 2.437 141 A HA 0.386 4.706 4.320 -0.000 0.000 0.293 141 A C -0.125 177.459 177.584 0.001 0.000 1.038 141 A CA -0.852 51.190 52.037 0.008 0.000 0.708 141 A CB 1.874 20.866 19.000 -0.014 0.000 1.251 141 A HN 0.395 nan 8.150 nan 0.000 0.409 142 Q N 0.453 120.250 119.800 -0.005 0.000 2.173 142 Q HA 0.409 4.749 4.340 -0.000 0.000 0.186 142 Q C 0.636 176.630 176.000 -0.009 0.000 1.018 142 Q CA -0.746 55.053 55.803 -0.005 0.000 1.064 142 Q CB 0.806 29.540 28.738 -0.006 0.000 1.130 142 Q HN 0.529 nan 8.270 nan 0.000 0.553 143 V N 0.417 120.328 119.914 -0.005 0.000 3.630 143 V HA -0.076 4.044 4.120 -0.000 0.000 0.273 143 V C 0.493 176.582 176.094 -0.009 0.000 1.248 143 V CA 1.212 63.511 62.300 -0.002 0.000 1.170 143 V CB -0.913 30.911 31.823 0.002 0.000 0.899 143 V HN 0.675 nan 8.190 nan 0.000 0.457 144 E N -1.150 119.039 120.200 -0.019 0.000 2.641 144 E HA 0.065 4.415 4.350 -0.000 0.000 0.224 144 E C 0.598 177.169 176.600 -0.048 0.000 0.951 144 E CA -0.101 56.283 56.400 -0.027 0.000 1.102 144 E CB 0.371 30.057 29.700 -0.022 0.000 1.091 144 E HN 0.354 nan 8.360 nan 0.000 0.507 145 D N 0.266 120.634 120.400 -0.054 0.000 2.349 145 D HA 0.033 4.673 4.640 -0.000 0.000 0.215 145 D C 1.489 177.705 176.300 -0.141 0.000 1.016 145 D CA 0.513 54.463 54.000 -0.084 0.000 0.870 145 D CB 0.552 41.315 40.800 -0.062 0.000 0.917 145 D HN 0.277 nan 8.370 nan 0.000 0.524 146 G N -0.260 108.465 108.800 -0.125 0.000 2.944 146 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.223 146 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.223 146 G C 1.505 176.306 174.900 -0.164 0.000 1.071 146 G CA -0.243 44.728 45.100 -0.214 0.000 0.806 146 G HN 0.090 nan 8.290 nan 0.000 0.538 147 R N -0.192 120.261 120.500 -0.079 0.000 2.062 147 R HA 0.093 4.432 4.340 -0.000 0.000 0.229 147 R C 2.246 178.516 176.300 -0.050 0.000 1.128 147 R CA 0.969 57.048 56.100 -0.036 0.000 0.960 147 R CB -0.344 29.945 30.300 -0.019 0.000 0.855 147 R HN 0.231 nan 8.270 nan 0.000 0.432 148 L N 0.854 122.034 121.223 -0.071 0.000 2.127 148 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 148 L C 2.023 178.855 176.870 -0.062 0.000 1.089 148 L CA 1.647 56.453 54.840 -0.058 0.000 0.757 148 L CB -0.264 41.753 42.059 -0.069 0.000 0.899 148 L HN 0.298 nan 8.230 nan 0.000 0.434 149 M N -0.991 118.517 119.600 -0.153 0.000 2.064 149 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 149 M C 1.821 178.108 176.300 -0.023 0.000 1.073 149 M CA 1.329 56.514 55.300 -0.191 0.000 1.124 149 M CB -1.173 31.033 32.600 -0.658 0.000 1.326 149 M HN 0.248 nan 8.290 nan 0.000 0.410 150 E N 0.468 120.685 120.200 0.028 0.000 2.357 150 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 150 E C 1.001 177.645 176.600 0.073 0.000 1.177 150 E CA 0.204 56.697 56.400 0.155 0.000 0.998 150 E CB 0.114 29.935 29.700 0.202 0.000 1.106 150 E HN 0.551 nan 8.360 nan 0.000 0.470 151 Q N -1.519 118.317 119.800 0.060 0.000 2.398 151 Q HA 0.019 4.359 4.340 -0.000 0.000 0.238 151 Q C 1.618 177.667 176.000 0.083 0.000 0.761 151 Q CA -0.158 55.678 55.803 0.055 0.000 0.960 151 Q CB 0.037 28.795 28.738 0.034 0.000 1.288 151 Q HN 0.151 nan 8.270 nan 0.000 0.503 152 L N 1.125 122.406 121.223 0.098 0.000 2.007 152 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 152 L C 1.696 178.726 176.870 0.268 0.000 1.073 152 L CA 1.936 56.872 54.840 0.160 0.000 0.744 152 L CB -0.339 41.805 42.059 0.142 0.000 0.898 152 L HN 0.177 nan 8.230 nan 0.000 0.435 153 L N -1.075 120.301 121.223 0.255 0.000 2.375 153 L HA 0.055 4.395 4.340 -0.000 0.000 0.215 153 L C 2.420 179.363 176.870 0.120 0.000 1.108 153 L CA 0.803 55.783 54.840 0.233 0.000 0.830 153 L CB -0.501 41.704 42.059 0.242 0.000 0.959 153 L HN 0.299 nan 8.230 nan 0.000 0.457 154 S N -0.154 115.606 115.700 0.101 0.000 2.584 154 S HA -0.125 4.345 4.470 -0.000 0.000 0.240 154 S C 1.995 176.624 174.600 0.049 0.000 0.975 154 S CA 1.294 59.522 58.200 0.047 0.000 0.949 154 S CB -0.136 63.087 63.200 0.039 0.000 0.761 154 S HN 0.609 nan 8.310 nan 0.000 0.536 155 S N -0.716 115.026 115.700 0.069 0.000 2.497 155 S HA 0.181 4.651 4.470 -0.000 0.000 0.218 155 S C 0.816 175.436 174.600 0.033 0.000 1.023 155 S CA 0.035 58.270 58.200 0.058 0.000 0.913 155 S CB 0.299 63.547 63.200 0.081 0.000 0.800 155 S HN 0.250 nan 8.310 nan 0.000 0.505 156 V N 2.062 121.983 119.914 0.012 0.000 2.993 156 V HA 0.679 4.799 4.120 -0.000 0.000 0.377 156 V C 0.938 177.018 176.094 -0.024 0.000 1.318 156 V CA 0.220 62.492 62.300 -0.047 0.000 1.312 156 V CB -0.871 30.848 31.823 -0.175 0.000 1.342 156 V HN 0.804 nan 8.190 nan 0.000 0.544 157 G N 0.065 108.879 108.800 0.023 0.000 2.334 157 G HA2 0.115 4.075 3.960 -0.000 0.000 0.249 157 G HA3 0.115 4.075 3.960 -0.000 0.000 0.249 157 G C -1.379 173.593 174.900 0.120 0.000 1.327 157 G CA -0.587 44.551 45.100 0.064 0.000 0.979 157 G HN 0.059 nan 8.290 nan 0.000 0.471 158 F N 0.424 120.371 119.950 -0.006 0.000 2.377 158 F HA 0.792 5.319 4.527 -0.000 0.000 0.328 158 F C 0.195 176.001 175.800 0.011 0.000 1.094 158 F CA -0.732 57.264 58.000 -0.007 0.000 1.093 158 F CB 1.736 40.722 39.000 -0.023 0.000 1.214 158 F HN 0.798 nan 8.300 nan 0.000 0.518 159 C N 3.980 122.659 119.300 -1.035 0.000 3.113 159 C HA 0.779 5.239 4.460 -0.000 0.000 0.376 159 C C -1.102 173.425 174.990 -0.770 0.000 1.077 159 C CA 0.102 58.689 59.018 -0.719 0.000 1.253 159 C CB 0.852 28.475 27.740 -0.195 0.000 1.637 159 C HN 1.096 nan 8.230 nan 0.000 0.535 160 T N 2.977 117.151 114.554 -0.635 0.000 2.722 160 T HA 0.379 4.729 4.350 -0.000 0.000 0.314 160 T C -1.873 172.381 174.700 -0.744 0.000 1.675 160 T CA -0.720 61.072 62.100 -0.512 0.000 1.003 160 T CB 1.406 70.053 68.868 -0.368 0.000 1.602 160 T HN 0.853 nan 8.240 nan 0.000 0.496 161 E N 0.291 120.101 120.200 -0.649 0.000 2.191 161 E HA 0.747 5.096 4.350 -0.000 0.000 0.274 161 E C -0.781 175.651 176.600 -0.280 0.000 0.948 161 E CA -0.996 54.995 56.400 -0.681 0.000 0.802 161 E CB 1.931 31.371 29.700 -0.433 0.000 1.137 161 E HN 0.537 nan 8.360 nan 0.000 0.397 162 V N -0.856 118.935 119.914 -0.205 0.000 2.932 162 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 162 V C -0.292 175.773 176.094 -0.049 0.000 1.147 162 V CA -1.141 61.104 62.300 -0.093 0.000 0.951 162 V CB 1.599 33.380 31.823 -0.069 0.000 1.031 162 V HN 0.845 nan 8.190 nan 0.000 0.426 163 E N 1.386 121.571 120.200 -0.024 0.000 2.485 163 E HA -0.071 4.279 4.350 -0.000 0.000 0.266 163 E C 0.672 177.271 176.600 -0.002 0.000 1.137 163 E CA 0.855 57.251 56.400 -0.008 0.000 1.010 163 E CB 0.807 30.503 29.700 -0.006 0.000 0.986 163 E HN 0.945 nan 8.360 nan 0.000 0.460 164 E N 1.086 121.290 120.200 0.006 0.000 2.478 164 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 164 E C 0.912 177.517 176.600 0.008 0.000 1.046 164 E CA 0.923 57.329 56.400 0.011 0.000 0.870 164 E CB 0.172 29.881 29.700 0.014 0.000 0.818 164 E HN 0.452 nan 8.360 nan 0.000 0.527 165 D N 0.197 120.599 120.400 0.004 0.000 2.269 165 D HA -0.176 4.464 4.640 -0.000 0.000 0.208 165 D C 1.881 178.183 176.300 0.003 0.000 0.963 165 D CA 0.585 54.588 54.000 0.004 0.000 0.864 165 D CB -0.307 40.494 40.800 0.001 0.000 0.936 165 D HN 0.330 nan 8.370 nan 0.000 0.505 166 L N -0.046 121.177 121.223 0.001 0.000 2.127 166 L HA 0.093 4.433 4.340 -0.000 0.000 0.203 166 L C 2.676 179.549 176.870 0.005 0.000 1.080 166 L CA 0.304 55.145 54.840 0.001 0.000 0.768 166 L CB -0.329 41.727 42.059 -0.006 0.000 0.924 166 L HN -0.086 nan 8.230 nan 0.000 0.444 167 I N 0.618 121.192 120.570 0.007 0.000 2.229 167 I HA -0.395 3.775 4.170 -0.000 0.000 0.250 167 I C 2.145 178.272 176.117 0.017 0.000 1.096 167 I CA 1.496 62.804 61.300 0.014 0.000 1.358 167 I CB -0.364 37.649 38.000 0.021 0.000 1.047 167 I HN 0.361 nan 8.210 nan 0.000 0.422 168 D N 0.695 121.105 120.400 0.016 0.000 2.144 168 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 168 D C 2.207 178.516 176.300 0.016 0.000 0.978 168 D CA 1.505 55.515 54.000 0.017 0.000 0.833 168 D CB -0.047 40.762 40.800 0.015 0.000 0.961 168 D HN 0.420 nan 8.370 nan 0.000 0.470 169 A N 1.215 124.043 122.820 0.013 0.000 1.828 169 A HA -0.139 4.180 4.320 -0.000 0.000 0.215 169 A C 2.589 180.182 177.584 0.016 0.000 1.203 169 A CA 1.383 53.427 52.037 0.012 0.000 0.614 169 A CB -1.044 17.960 19.000 0.007 0.000 0.844 169 A HN 0.086 nan 8.150 nan 0.000 0.445 170 V N 0.429 120.351 119.914 0.014 0.000 2.280 170 V HA -0.388 3.731 4.120 -0.000 0.000 0.258 170 V C 2.699 178.802 176.094 0.014 0.000 1.081 170 V CA 2.818 65.128 62.300 0.016 0.000 1.070 170 V CB -1.707 30.128 31.823 0.021 0.000 0.666 170 V HN 0.689 nan 8.190 nan 0.000 0.450 171 T N -0.038 114.525 114.554 0.015 0.000 2.760 171 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 171 T C 1.750 176.455 174.700 0.009 0.000 1.047 171 T CA 1.591 63.697 62.100 0.010 0.000 1.139 171 T CB -0.621 68.257 68.868 0.016 0.000 0.855 171 T HN 0.697 nan 8.240 nan 0.000 0.471 172 G N 0.311 109.129 108.800 0.030 0.000 2.430 172 G HA2 0.086 4.046 3.960 -0.000 0.000 0.216 172 G HA3 0.086 4.046 3.960 -0.000 0.000 0.216 172 G C 1.237 176.200 174.900 0.105 0.000 1.146 172 G CA 0.180 45.322 45.100 0.070 0.000 0.793 172 G HN 0.325 nan 8.290 nan 0.000 0.537 173 L N 1.451 122.708 121.223 0.057 0.000 1.946 173 L HA 0.142 4.482 4.340 -0.000 0.000 0.213 173 L C 3.073 179.936 176.870 -0.011 0.000 1.149 173 L CA 2.242 57.118 54.840 0.059 0.000 0.910 173 L CB -0.936 41.135 42.059 0.020 0.000 0.939 173 L HN 0.245 nan 8.230 nan 0.000 0.501 174 S N -0.549 115.131 115.700 -0.033 0.000 2.465 174 S HA -0.070 4.400 4.470 -0.000 0.000 0.241 174 S C 1.845 176.385 174.600 -0.100 0.000 1.000 174 S CA 0.718 58.877 58.200 -0.068 0.000 0.964 174 S CB -1.430 61.757 63.200 -0.023 0.000 0.763 174 S HN 0.600 nan 8.310 nan 0.000 0.512 175 G N 1.839 110.592 108.800 -0.079 0.000 2.637 175 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 175 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 175 G C 1.520 176.309 174.900 -0.185 0.000 1.289 175 G CA 0.974 46.022 45.100 -0.086 0.000 0.816 175 G HN 0.624 nan 8.290 nan 0.000 0.580 176 S N 1.025 116.564 115.700 -0.269 0.000 2.527 176 S HA 0.107 4.577 4.470 -0.000 0.000 0.222 176 S C 2.362 176.312 174.600 -1.082 0.000 0.985 176 S CA 0.785 58.683 58.200 -0.502 0.000 0.921 176 S CB -0.254 62.745 63.200 -0.334 0.000 0.772 176 S HN 0.663 nan 8.310 nan 0.000 0.529 177 G N 3.533 111.752 108.800 -0.969 0.000 2.808 177 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 177 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 177 G C -0.778 173.692 174.900 -0.717 0.000 1.210 177 G CA 1.553 46.158 45.100 -0.826 0.000 0.777 177 G HN 0.406 nan 8.290 nan 0.000 0.640 178 P HA -0.184 nan 4.420 nan 0.000 0.219 178 P C 1.942 178.637 177.300 -1.008 0.000 1.151 178 P CA 2.389 65.040 63.100 -0.748 0.000 0.850 178 P CB -0.222 31.169 31.700 -0.514 0.000 0.784 179 A N -2.733 119.734 122.820 -0.588 0.000 2.123 179 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 179 A C 1.897 179.444 177.584 -0.063 0.000 1.152 179 A CA 0.711 52.605 52.037 -0.237 0.000 0.728 179 A CB -1.346 17.594 19.000 -0.100 0.000 0.814 179 A HN 0.225 nan 8.150 nan 0.000 0.464 180 Y N -0.365 119.843 120.300 -0.153 0.000 2.130 180 Y HA -0.094 4.456 4.550 0.000 0.000 0.287 180 Y C 3.037 178.882 175.900 -0.091 0.000 1.124 180 Y CA 0.362 58.404 58.100 -0.098 0.000 1.118 180 Y CB -0.394 37.998 38.460 -0.112 0.000 0.994 180 Y HN 0.332 nan 8.280 nan 0.000 0.497 181 A N 0.968 123.776 122.820 -0.020 0.000 1.869 181 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 181 A C 2.029 179.633 177.584 0.034 0.000 1.203 181 A CA 1.871 53.873 52.037 -0.058 0.000 0.638 181 A CB -1.632 17.244 19.000 -0.207 0.000 0.831 181 A HN 0.553 nan 8.150 nan 0.000 0.450 182 F N 0.263 120.234 119.950 0.035 0.000 2.225 182 F HA -0.240 4.287 4.527 -0.000 0.000 0.302 182 F C 2.697 178.521 175.800 0.040 0.000 1.068 182 F CA 1.141 59.156 58.000 0.024 0.000 1.327 182 F CB -0.489 38.514 39.000 0.004 0.000 1.043 182 F HN 0.216 nan 8.300 nan 0.000 0.506 183 T N -0.221 114.465 114.554 0.219 0.000 2.735 183 T HA -0.066 4.284 4.350 -0.000 0.000 0.256 183 T C 2.233 177.013 174.700 0.134 0.000 1.042 183 T CA 1.029 63.223 62.100 0.157 0.000 1.147 183 T CB -0.523 68.427 68.868 0.137 0.000 0.865 183 T HN 0.293 nan 8.240 nan 0.000 0.421 184 A N 0.888 123.789 122.820 0.134 0.000 2.131 184 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 184 A C 2.159 179.811 177.584 0.115 0.000 1.158 184 A CA 1.086 53.203 52.037 0.133 0.000 0.665 184 A CB -0.812 18.278 19.000 0.150 0.000 0.795 184 A HN 0.487 nan 8.150 nan 0.000 0.460 185 L N -1.506 119.794 121.223 0.127 0.000 2.375 185 L HA -0.023 4.317 4.340 -0.000 0.000 0.215 185 L C 1.898 178.820 176.870 0.086 0.000 1.108 185 L CA 1.119 56.027 54.840 0.112 0.000 0.830 185 L CB -0.069 42.080 42.059 0.150 0.000 0.959 185 L HN 0.355 nan 8.230 nan 0.000 0.457 186 D N -0.426 120.027 120.400 0.089 0.000 2.348 186 D HA -0.006 4.633 4.640 -0.000 0.000 0.211 186 D C 1.810 178.141 176.300 0.053 0.000 0.998 186 D CA 0.843 54.880 54.000 0.061 0.000 0.873 186 D CB 0.524 41.360 40.800 0.060 0.000 0.925 186 D HN 0.223 nan 8.370 nan 0.000 0.524 187 A N -0.009 122.848 122.820 0.063 0.000 1.864 187 A HA 0.104 4.424 4.320 -0.000 0.000 0.213 187 A C 2.185 179.793 177.584 0.039 0.000 1.266 187 A CA 0.372 52.440 52.037 0.052 0.000 0.612 187 A CB -0.895 18.145 19.000 0.067 0.000 0.940 187 A HN 0.227 nan 8.150 nan 0.000 0.463 188 L N -0.097 121.152 121.223 0.043 0.000 2.030 188 L HA -0.278 4.062 4.340 -0.000 0.000 0.222 188 L C 2.253 179.137 176.870 0.023 0.000 1.082 188 L CA 1.391 56.248 54.840 0.028 0.000 0.785 188 L CB -0.615 41.465 42.059 0.035 0.000 0.895 188 L HN 0.430 nan 8.230 nan 0.000 0.439 189 A N -1.351 121.487 122.820 0.029 0.000 2.810 189 A HA 0.040 4.360 4.320 -0.000 0.000 0.247 189 A C 0.475 178.070 177.584 0.019 0.000 1.576 189 A CA 0.658 52.708 52.037 0.022 0.000 1.294 189 A CB -0.443 18.572 19.000 0.025 0.000 0.976 189 A HN 0.452 nan 8.150 nan 0.000 0.631 190 D N -1.859 118.551 120.400 0.017 0.000 1.847 190 D HA 0.057 4.697 4.640 -0.000 0.000 0.433 190 D C 1.884 178.190 176.300 0.010 0.000 1.046 190 D CA 0.989 54.998 54.000 0.014 0.000 1.009 190 D CB -0.533 40.278 40.800 0.019 0.000 1.834 190 D HN 0.283 nan 8.370 nan 0.000 0.542 191 G N 0.467 109.272 108.800 0.009 0.000 2.434 191 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.214 191 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.214 191 G C 1.594 176.494 174.900 0.001 0.000 1.202 191 G CA 1.338 46.441 45.100 0.004 0.000 0.788 191 G HN 0.345 nan 8.290 nan 0.000 0.539 192 G N 0.535 109.337 108.800 0.002 0.000 2.556 192 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 192 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 192 G C 1.817 176.717 174.900 0.001 0.000 1.156 192 G CA 1.557 46.658 45.100 0.001 0.000 0.766 192 G HN 0.344 nan 8.290 nan 0.000 0.583 193 V N 0.928 120.843 119.914 0.003 0.000 2.255 193 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 193 V C 2.690 178.784 176.094 0.000 0.000 1.051 193 V CA 2.369 64.670 62.300 0.002 0.000 1.018 193 V CB -0.518 31.307 31.823 0.003 0.000 0.641 193 V HN 0.460 nan 8.190 nan 0.000 0.445 194 K N -0.694 119.706 120.400 0.001 0.000 2.089 194 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 194 K C 1.850 178.449 176.600 -0.002 0.000 1.048 194 K CA 2.069 58.356 56.287 -0.000 0.000 0.926 194 K CB -0.175 32.325 32.500 0.001 0.000 0.714 194 K HN 0.282 nan 8.250 nan 0.000 0.448 195 M N -0.733 118.865 119.600 -0.004 0.000 2.628 195 M HA 0.058 4.538 4.480 -0.000 0.000 0.232 195 M C 0.857 177.153 176.300 -0.006 0.000 1.128 195 M CA 0.889 56.185 55.300 -0.006 0.000 1.040 195 M CB 0.851 33.446 32.600 -0.008 0.000 1.608 195 M HN 0.498 nan 8.290 nan 0.000 0.507 196 G N -1.013 107.784 108.800 -0.004 0.000 2.793 196 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.197 196 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.197 196 G C -0.103 174.795 174.900 -0.003 0.000 2.112 196 G CA -0.393 44.704 45.100 -0.004 0.000 1.556 196 G HN 0.238 nan 8.290 nan 0.000 0.534 197 L N 3.465 124.686 121.223 -0.003 0.000 2.832 197 L HA 0.074 4.414 4.340 -0.000 0.000 0.334 197 L C -1.400 175.469 176.870 -0.002 0.000 1.254 197 L CA 0.136 54.974 54.840 -0.002 0.000 0.844 197 L CB -0.468 41.590 42.059 -0.001 0.000 1.090 197 L HN 0.354 nan 8.230 nan 0.000 0.550 198 P HA 0.123 nan 4.420 nan 0.000 0.285 198 P C 0.012 177.311 177.300 -0.001 0.000 1.259 198 P CA -0.631 62.468 63.100 -0.002 0.000 0.794 198 P CB 1.244 32.943 31.700 -0.002 0.000 0.940 199 R N 4.348 124.847 120.500 -0.001 0.000 2.159 199 R HA -0.229 4.111 4.340 -0.000 0.000 0.249 199 R C 2.216 178.516 176.300 -0.000 0.000 1.136 199 R CA 2.212 58.312 56.100 -0.000 0.000 0.951 199 R CB -0.681 29.618 30.300 -0.001 0.000 0.876 199 R HN 0.444 nan 8.270 nan 0.000 0.440 200 R N -0.461 120.037 120.500 -0.002 0.000 2.073 200 R HA -0.138 4.201 4.340 -0.000 0.000 0.234 200 R C 2.299 178.599 176.300 -0.001 0.000 1.134 200 R CA 1.564 57.662 56.100 -0.003 0.000 0.952 200 R CB -0.724 29.573 30.300 -0.005 0.000 0.850 200 R HN 0.251 nan 8.270 nan 0.000 0.433 201 L N 0.919 122.141 121.223 -0.001 0.000 2.141 201 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 201 L C 2.192 179.064 176.870 0.003 0.000 1.094 201 L CA 1.671 56.511 54.840 0.000 0.000 0.763 201 L CB -0.545 41.514 42.059 -0.001 0.000 0.908 201 L HN 0.123 nan 8.230 nan 0.000 0.437 202 A N -0.749 122.073 122.820 0.003 0.000 1.845 202 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 202 A C 2.227 179.817 177.584 0.011 0.000 1.195 202 A CA 2.251 54.292 52.037 0.006 0.000 0.616 202 A CB -1.232 17.772 19.000 0.006 0.000 0.832 202 A HN 0.275 nan 8.150 nan 0.000 0.443 203 V N 0.612 120.532 119.914 0.011 0.000 2.231 203 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 203 V C 2.758 178.862 176.094 0.017 0.000 1.054 203 V CA 2.327 64.636 62.300 0.016 0.000 1.015 203 V CB -0.954 30.874 31.823 0.008 0.000 0.638 203 V HN 0.482 nan 8.190 nan 0.000 0.444 204 R N -0.360 120.147 120.500 0.010 0.000 2.091 204 R HA -0.097 4.242 4.340 -0.000 0.000 0.238 204 R C 2.242 178.550 176.300 0.012 0.000 1.136 204 R CA 1.458 57.563 56.100 0.010 0.000 0.959 204 R CB -0.921 29.381 30.300 0.004 0.000 0.856 204 R HN 0.465 nan 8.270 nan 0.000 0.437 205 L N -0.439 120.791 121.223 0.011 0.000 2.005 205 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 205 L C 2.620 179.499 176.870 0.015 0.000 1.072 205 L CA 1.538 56.384 54.840 0.010 0.000 0.744 205 L CB -1.071 40.992 42.059 0.007 0.000 0.895 205 L HN 0.298 nan 8.230 nan 0.000 0.433 206 G N -0.297 108.514 108.800 0.020 0.000 2.514 206 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 206 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 206 G C 1.729 176.649 174.900 0.034 0.000 1.198 206 G CA 1.146 46.263 45.100 0.027 0.000 0.780 206 G HN 0.487 nan 8.290 nan 0.000 0.565 207 A N 0.406 123.249 122.820 0.039 0.000 1.870 207 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 207 A C 2.349 179.953 177.584 0.034 0.000 1.224 207 A CA 2.849 54.913 52.037 0.046 0.000 0.650 207 A CB -0.889 18.137 19.000 0.043 0.000 0.836 207 A HN 0.449 nan 8.150 nan 0.000 0.454 208 Q N -0.357 119.457 119.800 0.023 0.000 2.308 208 Q HA -0.061 4.279 4.340 -0.000 0.000 0.209 208 Q C 1.836 177.844 176.000 0.014 0.000 0.985 208 Q CA 1.977 57.789 55.803 0.016 0.000 0.881 208 Q CB -0.586 28.158 28.738 0.010 0.000 0.917 208 Q HN 0.632 nan 8.270 nan 0.000 0.443 209 A N -0.408 122.422 122.820 0.018 0.000 1.855 209 A HA -0.032 4.288 4.320 -0.000 0.000 0.213 209 A C 2.026 179.622 177.584 0.021 0.000 1.195 209 A CA 1.075 53.122 52.037 0.016 0.000 0.610 209 A CB -0.637 18.373 19.000 0.017 0.000 0.837 209 A HN 0.409 nan 8.150 nan 0.000 0.444 210 L N -0.293 120.947 121.223 0.029 0.000 2.017 210 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 210 L C 2.581 179.464 176.870 0.022 0.000 1.073 210 L CA 0.954 55.812 54.840 0.031 0.000 0.745 210 L CB -0.537 41.545 42.059 0.039 0.000 0.894 210 L HN 0.413 nan 8.230 nan 0.000 0.432 211 L N 0.396 121.632 121.223 0.022 0.000 1.997 211 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 211 L C 2.351 179.228 176.870 0.011 0.000 1.074 211 L CA 2.579 57.430 54.840 0.018 0.000 0.763 211 L CB -1.527 40.544 42.059 0.019 0.000 0.890 211 L HN 0.350 nan 8.230 nan 0.000 0.434 212 G N -1.187 107.617 108.800 0.007 0.000 2.421 212 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 212 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 212 G C 1.722 176.623 174.900 0.001 0.000 1.171 212 G CA 1.193 46.291 45.100 -0.003 0.000 0.775 212 G HN 0.651 nan 8.290 nan 0.000 0.543 213 A N 1.524 124.350 122.820 0.010 0.000 1.859 213 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 213 A C 2.879 180.473 177.584 0.016 0.000 1.209 213 A CA 3.033 55.079 52.037 0.015 0.000 0.639 213 A CB -1.233 17.781 19.000 0.023 0.000 0.835 213 A HN 0.995 nan 8.150 nan 0.000 0.450 214 A N -0.377 122.451 122.820 0.014 0.000 1.859 214 A HA -0.283 4.036 4.320 -0.000 0.000 0.218 214 A C 2.177 179.778 177.584 0.029 0.000 1.209 214 A CA 2.555 54.597 52.037 0.009 0.000 0.639 214 A CB -0.731 18.269 19.000 -0.000 0.000 0.835 214 A HN 0.599 nan 8.150 nan 0.000 0.450 215 K N -1.243 119.182 120.400 0.042 0.000 2.113 215 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 215 K C 2.154 178.819 176.600 0.108 0.000 1.047 215 K CA 1.711 58.057 56.287 0.098 0.000 0.928 215 K CB -0.235 32.288 32.500 0.037 0.000 0.716 215 K HN 0.527 nan 8.250 nan 0.000 0.446 216 M N 0.367 119.986 119.600 0.033 0.000 2.067 216 M HA -0.181 4.298 4.480 -0.000 0.000 0.260 216 M C 2.191 178.523 176.300 0.054 0.000 1.069 216 M CA 1.228 56.541 55.300 0.022 0.000 1.117 216 M CB -0.268 32.336 32.600 0.007 0.000 1.334 216 M HN 0.258 nan 8.290 nan 0.000 0.407 217 L N 0.764 122.010 121.223 0.038 0.000 2.083 217 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 217 L C 1.987 178.870 176.870 0.021 0.000 1.083 217 L CA 1.638 56.491 54.840 0.020 0.000 0.752 217 L CB -0.720 41.337 42.059 -0.004 0.000 0.899 217 L HN 0.248 nan 8.230 nan 0.000 0.433 218 L N -1.157 120.093 121.223 0.045 0.000 1.932 218 L HA -0.268 4.072 4.340 -0.000 0.000 0.217 218 L C 2.449 179.335 176.870 0.026 0.000 1.077 218 L CA 1.615 56.462 54.840 0.011 0.000 0.765 218 L CB -0.946 41.124 42.059 0.019 0.000 0.888 218 L HN 0.311 nan 8.230 nan 0.000 0.433 219 H N -1.007 118.052 119.070 -0.018 0.000 2.560 219 H HA -0.027 4.529 4.556 -0.000 0.000 0.283 219 H C 1.321 176.646 175.328 -0.006 0.000 1.028 219 H CA 0.403 56.447 56.048 -0.007 0.000 1.221 219 H CB -0.326 29.436 29.762 -0.001 0.000 1.363 219 H HN 0.175 nan 8.280 nan 0.000 0.594 220 S N -0.216 115.548 115.700 0.107 0.000 2.645 220 S HA 0.086 4.556 4.470 -0.000 0.000 0.266 220 S C 1.418 176.036 174.600 0.030 0.000 1.258 220 S CA -0.458 57.777 58.200 0.059 0.000 0.990 220 S CB 1.437 64.663 63.200 0.044 0.000 0.967 220 S HN 0.403 nan 8.310 nan 0.000 0.556 221 E N 0.177 120.394 120.200 0.028 0.000 2.485 221 E HA 0.206 4.556 4.350 -0.000 0.000 0.213 221 E C 0.076 176.691 176.600 0.024 0.000 0.923 221 E CA 0.168 56.579 56.400 0.019 0.000 1.054 221 E CB 0.071 29.784 29.700 0.022 0.000 1.077 221 E HN 0.600 nan 8.360 nan 0.000 0.509 222 Q N 0.434 120.255 119.800 0.035 0.000 2.524 222 Q HA 0.007 4.347 4.340 -0.000 0.000 0.246 222 Q C 0.059 176.104 176.000 0.075 0.000 1.063 222 Q CA 0.310 56.148 55.803 0.058 0.000 0.945 222 Q CB 0.099 28.869 28.738 0.055 0.000 1.292 222 Q HN 0.339 nan 8.270 nan 0.000 0.518 223 H N 1.101 120.172 119.070 0.002 0.000 2.487 223 H HA 0.134 4.690 4.556 -0.000 0.000 0.333 223 H C -1.764 173.565 175.328 0.001 0.000 1.114 223 H CA -2.204 53.844 56.048 -0.001 0.000 1.310 223 H CB 1.325 31.086 29.762 -0.001 0.000 1.462 223 H HN 0.183 nan 8.280 nan 0.000 0.516 224 P HA -0.150 nan 4.420 nan 0.000 0.217 224 P C 1.256 178.689 177.300 0.222 0.000 1.151 224 P CA 2.118 65.326 63.100 0.180 0.000 0.849 224 P CB 0.019 31.779 31.700 0.100 0.000 0.787 225 G N -0.396 108.612 108.800 0.346 0.000 2.394 225 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.214 225 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.214 225 G C 1.653 176.564 174.900 0.017 0.000 1.176 225 G CA 0.559 45.691 45.100 0.054 0.000 0.786 225 G HN 0.237 nan 8.290 nan 0.000 0.533 226 Q N 0.066 119.882 119.800 0.027 0.000 2.368 226 Q HA 0.039 4.379 4.340 -0.000 0.000 0.210 226 Q C 2.203 178.224 176.000 0.036 0.000 0.982 226 Q CA 1.050 56.867 55.803 0.023 0.000 0.884 226 Q CB -0.290 28.480 28.738 0.052 0.000 0.933 226 Q HN 0.547 nan 8.270 nan 0.000 0.460 227 L N -0.995 120.260 121.223 0.054 0.000 2.316 227 L HA 0.074 4.414 4.340 -0.000 0.000 0.207 227 L C 2.310 179.200 176.870 0.033 0.000 1.070 227 L CA 0.557 55.422 54.840 0.041 0.000 0.820 227 L CB -0.430 41.657 42.059 0.046 0.000 0.992 227 L HN 0.154 nan 8.230 nan 0.000 0.466 228 K N 0.913 121.336 120.400 0.038 0.000 2.032 228 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 228 K C 1.515 178.125 176.600 0.017 0.000 1.048 228 K CA 2.143 58.448 56.287 0.030 0.000 0.927 228 K CB 0.025 32.544 32.500 0.033 0.000 0.712 228 K HN 0.157 nan 8.250 nan 0.000 0.441 229 D N 0.669 121.075 120.400 0.010 0.000 2.106 229 D HA -0.170 4.469 4.640 -0.000 0.000 0.191 229 D C 1.699 178.003 176.300 0.008 0.000 0.997 229 D CA 1.356 55.358 54.000 0.003 0.000 0.834 229 D CB -0.560 40.237 40.800 -0.006 0.000 0.956 229 D HN 0.251 nan 8.370 nan 0.000 0.448 230 N N -0.272 118.435 118.700 0.011 0.000 2.137 230 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 230 N C 1.374 176.891 175.510 0.011 0.000 1.017 230 N CA 0.470 53.526 53.050 0.011 0.000 0.859 230 N CB -0.219 38.277 38.487 0.014 0.000 1.002 230 N HN 0.090 nan 8.380 nan 0.000 0.428 231 V N -0.440 119.482 119.914 0.013 0.000 3.646 231 V HA 0.124 4.244 4.120 -0.000 0.000 0.277 231 V C 0.331 176.433 176.094 0.013 0.000 1.274 231 V CA 0.359 62.666 62.300 0.012 0.000 1.164 231 V CB -0.468 31.363 31.823 0.013 0.000 0.926 231 V HN 0.057 nan 8.190 nan 0.000 0.442 232 S N -0.047 115.662 115.700 0.014 0.000 2.473 232 S HA 0.510 4.979 4.470 -0.000 0.000 0.307 232 S C 0.070 174.682 174.600 0.019 0.000 1.094 232 S CA -0.299 57.912 58.200 0.018 0.000 1.070 232 S CB 1.757 64.969 63.200 0.019 0.000 1.019 232 S HN 0.356 nan 8.310 nan 0.000 0.480 233 S N 4.431 120.145 115.700 0.024 0.000 2.429 233 S HA 0.294 4.764 4.470 -0.000 0.000 0.302 233 S C -1.646 172.975 174.600 0.034 0.000 1.115 233 S CA -1.192 57.021 58.200 0.022 0.000 1.095 233 S CB 1.339 64.549 63.200 0.016 0.000 0.987 233 S HN 0.446 nan 8.310 nan 0.000 0.474 234 P HA -0.229 nan 4.420 nan 0.000 0.219 234 P C 1.639 178.972 177.300 0.056 0.000 1.158 234 P CA 1.608 64.728 63.100 0.034 0.000 0.895 234 P CB -0.092 31.621 31.700 0.022 0.000 0.792 235 G N -1.319 107.508 108.800 0.044 0.000 2.777 235 G HA2 0.066 4.026 3.960 -0.000 0.000 0.217 235 G HA3 0.066 4.026 3.960 -0.000 0.000 0.217 235 G C 0.849 175.808 174.900 0.099 0.000 1.295 235 G CA 1.449 46.576 45.100 0.045 0.000 0.800 235 G HN 0.671 nan 8.290 nan 0.000 0.637 236 G N -3.620 105.231 108.800 0.086 0.000 2.512 236 G HA2 0.510 4.470 3.960 -0.000 0.000 0.181 236 G HA3 0.510 4.470 3.960 -0.000 0.000 0.181 236 G C 0.647 175.583 174.900 0.060 0.000 1.173 236 G CA 1.522 46.728 45.100 0.177 0.000 0.988 236 G HN 1.736 nan 8.290 nan 0.000 0.485 237 A N -2.484 120.333 122.820 -0.004 0.000 1.282 237 A HA -0.283 4.037 4.320 -0.000 0.000 0.222 237 A C 2.167 179.778 177.584 0.045 0.000 0.460 237 A CA 3.061 55.093 52.037 -0.007 0.000 1.096 237 A CB -2.210 16.779 19.000 -0.017 0.000 1.470 237 A HN 1.965 nan 8.150 nan 0.000 0.723 238 T N -0.758 113.825 114.554 0.049 0.000 2.739 238 T HA 0.134 4.483 4.350 -0.000 0.000 0.246 238 T C 1.819 176.554 174.700 0.058 0.000 1.058 238 T CA 1.518 63.641 62.100 0.039 0.000 1.184 238 T CB -0.375 68.508 68.868 0.025 0.000 0.887 238 T HN 0.828 nan 8.240 nan 0.000 0.408 239 I N 1.035 121.644 120.570 0.065 0.000 2.479 239 I HA -0.234 3.936 4.170 -0.000 0.000 0.258 239 I C 2.166 178.307 176.117 0.040 0.000 1.165 239 I CA 1.520 62.849 61.300 0.048 0.000 1.422 239 I CB -0.336 37.688 38.000 0.040 0.000 1.087 239 I HN 0.387 nan 8.210 nan 0.000 0.441 240 H N -0.646 118.424 119.070 0.001 0.000 2.403 240 H HA 0.080 4.636 4.556 -0.000 0.000 0.298 240 H C 2.179 177.506 175.328 -0.002 0.000 1.059 240 H CA 1.154 57.192 56.048 -0.016 0.000 1.363 240 H CB 0.178 29.916 29.762 -0.040 0.000 1.410 240 H HN 0.453 nan 8.280 nan 0.000 0.528 241 A N 1.185 124.066 122.820 0.100 0.000 1.872 241 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 241 A C 2.601 180.182 177.584 -0.006 0.000 1.187 241 A CA 0.558 52.613 52.037 0.029 0.000 0.614 241 A CB -0.763 18.236 19.000 -0.001 0.000 0.826 241 A HN 0.217 nan 8.150 nan 0.000 0.442 242 L N -1.320 119.900 121.223 -0.005 0.000 1.963 242 L HA -0.315 4.025 4.340 -0.000 0.000 0.220 242 L C 2.600 179.471 176.870 0.002 0.000 1.076 242 L CA 2.263 57.085 54.840 -0.030 0.000 0.772 242 L CB -1.107 40.947 42.059 -0.009 0.000 0.892 242 L HN 0.667 nan 8.230 nan 0.000 0.435 243 H N -0.882 118.145 119.070 -0.072 0.000 2.444 243 H HA -0.223 4.333 4.556 -0.000 0.000 0.294 243 H C 2.152 177.445 175.328 -0.059 0.000 1.125 243 H CA 1.759 57.763 56.048 -0.074 0.000 1.230 243 H CB 0.129 29.821 29.762 -0.117 0.000 1.361 243 H HN 0.070 nan 8.280 nan 0.000 0.508 244 V N -0.003 119.990 119.914 0.131 0.000 2.719 244 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 244 V C 2.206 178.295 176.094 -0.008 0.000 1.065 244 V CA 1.293 63.636 62.300 0.072 0.000 1.086 244 V CB -0.188 31.651 31.823 0.027 0.000 0.700 244 V HN 0.425 nan 8.190 nan 0.000 0.467 245 L N -0.869 120.306 121.223 -0.080 0.000 2.049 245 L HA -0.058 4.282 4.340 -0.000 0.000 0.203 245 L C 2.653 179.520 176.870 -0.005 0.000 1.074 245 L CA 1.252 56.002 54.840 -0.149 0.000 0.749 245 L CB -0.727 41.090 42.059 -0.404 0.000 0.907 245 L HN 0.248 nan 8.230 nan 0.000 0.439 246 E N 0.054 120.237 120.200 -0.028 0.000 2.147 246 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 246 E C 1.680 178.250 176.600 -0.050 0.000 1.005 246 E CA 1.197 57.575 56.400 -0.037 0.000 0.810 246 E CB -0.257 29.369 29.700 -0.125 0.000 0.736 246 E HN 0.258 nan 8.360 nan 0.000 0.460 247 S N -0.365 115.305 115.700 -0.049 0.000 2.871 247 S HA 0.227 4.697 4.470 -0.000 0.000 0.254 247 S C 0.915 175.525 174.600 0.016 0.000 1.088 247 S CA 0.398 58.586 58.200 -0.021 0.000 1.166 247 S CB 0.113 63.330 63.200 0.028 0.000 0.826 247 S HN 0.389 nan 8.310 nan 0.000 0.471 248 G N -0.372 108.447 108.800 0.031 0.000 3.941 248 G HA2 0.414 4.374 3.960 -0.000 0.000 0.222 248 G HA3 0.414 4.374 3.960 -0.000 0.000 0.222 248 G C 0.584 175.523 174.900 0.065 0.000 1.118 248 G CA 0.159 45.289 45.100 0.051 0.000 0.880 248 G HN 0.668 nan 8.290 nan 0.000 0.546 249 G N 0.351 109.188 108.800 0.061 0.000 2.256 249 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.272 249 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.272 249 G C 0.725 175.673 174.900 0.081 0.000 1.076 249 G CA 0.512 45.640 45.100 0.047 0.000 0.882 249 G HN 0.610 nan 8.290 nan 0.000 0.497 250 F N 1.001 120.930 119.950 -0.035 0.000 2.069 250 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 250 F C 2.746 178.521 175.800 -0.043 0.000 1.113 250 F CA 2.355 60.334 58.000 -0.035 0.000 1.214 250 F CB -0.140 38.845 39.000 -0.026 0.000 0.978 250 F HN 0.264 nan 8.300 nan 0.000 0.474 251 R N 0.129 120.649 120.500 0.033 0.000 2.113 251 R HA -0.171 4.169 4.340 -0.000 0.000 0.244 251 R C 2.273 178.497 176.300 -0.128 0.000 1.142 251 R CA 1.237 57.297 56.100 -0.068 0.000 0.953 251 R CB -1.406 28.896 30.300 0.004 0.000 0.860 251 R HN 0.356 nan 8.270 nan 0.000 0.438 252 S N 0.010 115.660 115.700 -0.082 0.000 2.182 252 S HA -0.109 4.361 4.470 -0.000 0.000 0.193 252 S C 1.745 176.256 174.600 -0.148 0.000 1.427 252 S CA 0.646 58.794 58.200 -0.087 0.000 2.227 252 S CB -0.264 62.907 63.200 -0.049 0.000 0.324 252 S HN 0.204 nan 8.310 nan 0.000 0.355 253 L N 0.312 121.457 121.223 -0.130 0.000 2.848 253 L HA -0.341 3.999 4.340 -0.000 0.000 0.205 253 L C 2.201 178.915 176.870 -0.260 0.000 2.222 253 L CA 2.596 57.332 54.840 -0.174 0.000 0.720 253 L CB -1.534 40.425 42.059 -0.167 0.000 1.637 253 L HN 0.620 nan 8.230 nan 0.000 0.399 254 L N -1.847 119.163 121.223 -0.355 0.000 2.042 254 L HA -0.256 4.083 4.340 -0.000 0.000 0.210 254 L C 2.403 179.088 176.870 -0.308 0.000 1.076 254 L CA 1.450 56.045 54.840 -0.408 0.000 0.749 254 L CB -0.438 41.359 42.059 -0.437 0.000 0.893 254 L HN 0.395 nan 8.230 nan 0.000 0.432 255 I N 0.031 120.472 120.570 -0.214 0.000 2.252 255 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 255 I C 1.853 177.887 176.117 -0.138 0.000 1.102 255 I CA 1.393 62.605 61.300 -0.146 0.000 1.385 255 I CB -1.442 36.497 38.000 -0.102 0.000 1.064 255 I HN 0.320 nan 8.210 nan 0.000 0.414 256 N N 1.201 119.815 118.700 -0.143 0.000 2.585 256 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 256 N C 1.645 177.073 175.510 -0.136 0.000 1.102 256 N CA 1.106 54.087 53.050 -0.115 0.000 0.920 256 N CB -0.100 38.326 38.487 -0.102 0.000 0.963 256 N HN 0.415 nan 8.380 nan 0.000 0.447 257 A N -0.483 122.205 122.820 -0.220 0.000 1.909 257 A HA 0.155 4.475 4.320 -0.000 0.000 0.209 257 A C 1.354 178.845 177.584 -0.155 0.000 1.247 257 A CA 0.118 51.989 52.037 -0.276 0.000 0.660 257 A CB -0.129 18.486 19.000 -0.641 0.000 0.910 257 A HN 0.062 nan 8.150 nan 0.000 0.465 258 V N 1.201 121.019 119.914 -0.159 0.000 3.387 258 V HA 0.047 4.167 4.120 -0.000 0.000 0.353 258 V C 1.202 177.291 176.094 -0.009 0.000 1.193 258 V CA 1.426 63.730 62.300 0.007 0.000 1.379 258 V CB -0.952 30.880 31.823 0.014 0.000 1.157 258 V HN 0.707 nan 8.190 nan 0.000 0.431 259 E N -0.114 120.074 120.200 -0.020 0.000 2.701 259 E HA 0.132 4.482 4.350 -0.000 0.000 0.201 259 E C 1.938 178.534 176.600 -0.008 0.000 0.961 259 E CA 0.839 57.228 56.400 -0.018 0.000 1.659 259 E CB 0.474 30.153 29.700 -0.036 0.000 1.970 259 E HN 0.465 nan 8.360 nan 0.000 1.021 260 A N 0.795 123.608 122.820 -0.012 0.000 2.016 260 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 260 A C 2.128 179.725 177.584 0.022 0.000 1.162 260 A CA 1.524 53.561 52.037 -0.001 0.000 0.662 260 A CB -0.220 18.773 19.000 -0.011 0.000 0.812 260 A HN 0.217 nan 8.150 nan 0.000 0.450 261 S N -1.072 114.655 115.700 0.046 0.000 2.345 261 S HA -0.176 4.293 4.470 -0.000 0.000 0.219 261 S C 2.099 176.726 174.600 0.044 0.000 1.031 261 S CA 1.416 59.658 58.200 0.071 0.000 0.984 261 S CB -0.961 62.323 63.200 0.140 0.000 0.874 261 S HN 0.725 nan 8.310 nan 0.000 0.451 262 C N 1.980 121.302 119.300 0.037 0.000 2.396 262 C HA -0.082 4.378 4.460 -0.000 0.000 0.281 262 C C 2.514 177.515 174.990 0.018 0.000 1.208 262 C CA 1.126 60.159 59.018 0.025 0.000 1.754 262 C CB -1.695 26.055 27.740 0.018 0.000 2.044 262 C HN 0.645 nan 8.230 nan 0.000 0.449 263 I N 1.118 121.695 120.570 0.013 0.000 2.121 263 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 263 I C 2.670 178.794 176.117 0.012 0.000 1.047 263 I CA 2.321 63.627 61.300 0.009 0.000 1.308 263 I CB -1.588 36.414 38.000 0.005 0.000 1.015 263 I HN 0.467 nan 8.210 nan 0.000 0.410 264 R N 0.771 121.279 120.500 0.014 0.000 2.091 264 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 264 R C 2.309 178.618 176.300 0.016 0.000 1.136 264 R CA 2.276 58.385 56.100 0.014 0.000 0.959 264 R CB -1.106 29.204 30.300 0.017 0.000 0.856 264 R HN 0.301 nan 8.270 nan 0.000 0.437 265 T N 0.474 115.039 114.554 0.019 0.000 2.652 265 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 265 T C 1.746 176.457 174.700 0.018 0.000 1.039 265 T CA 1.802 63.914 62.100 0.019 0.000 1.153 265 T CB -0.141 68.739 68.868 0.021 0.000 0.863 265 T HN 0.346 nan 8.240 nan 0.000 0.428 266 R N 0.875 121.385 120.500 0.016 0.000 2.083 266 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 266 R C 2.466 178.775 176.300 0.014 0.000 1.137 266 R CA 1.502 57.610 56.100 0.014 0.000 0.951 266 R CB -0.290 30.016 30.300 0.011 0.000 0.851 266 R HN 0.544 nan 8.270 nan 0.000 0.434 267 E N 0.653 120.861 120.200 0.013 0.000 2.267 267 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 267 E C 2.009 178.617 176.600 0.014 0.000 0.998 267 E CA 0.813 57.220 56.400 0.012 0.000 0.830 267 E CB -0.040 29.666 29.700 0.010 0.000 0.751 267 E HN 0.393 nan 8.360 nan 0.000 0.491 268 L N 0.783 122.015 121.223 0.015 0.000 2.095 268 L HA -0.176 4.164 4.340 -0.000 0.000 0.204 268 L C 2.816 179.699 176.870 0.023 0.000 1.080 268 L CA 0.968 55.819 54.840 0.018 0.000 0.759 268 L CB -0.453 41.617 42.059 0.018 0.000 0.914 268 L HN 0.167 nan 8.230 nan 0.000 0.439 269 Q N 0.217 120.031 119.800 0.023 0.000 1.990 269 Q HA -0.154 4.185 4.340 -0.000 0.000 0.200 269 Q C 1.664 177.679 176.000 0.024 0.000 0.980 269 Q CA 1.709 57.527 55.803 0.025 0.000 0.832 269 Q CB -0.717 28.035 28.738 0.023 0.000 0.897 269 Q HN 0.415 nan 8.270 nan 0.000 0.427 270 S N -0.525 115.187 115.700 0.020 0.000 3.110 270 S HA 0.100 4.570 4.470 -0.000 0.000 0.253 270 S C 0.932 175.544 174.600 0.020 0.000 1.074 270 S CA 0.352 58.564 58.200 0.019 0.000 1.201 270 S CB -0.154 63.055 63.200 0.016 0.000 0.889 270 S HN 0.541 nan 8.310 nan 0.000 0.490 271 M N -0.837 118.778 119.600 0.024 0.000 2.040 271 M HA 0.375 4.855 4.480 -0.000 0.000 0.338 271 M C 1.531 177.851 176.300 0.033 0.000 0.905 271 M CA 0.597 55.912 55.300 0.025 0.000 1.148 271 M CB -0.082 32.531 32.600 0.021 0.000 2.135 271 M HN 0.400 nan 8.290 nan 0.000 0.728 272 A N 1.181 124.023 122.820 0.036 0.000 1.930 272 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 272 A C 1.203 178.815 177.584 0.047 0.000 1.176 272 A CA 2.070 54.134 52.037 0.046 0.000 0.632 272 A CB -0.543 18.484 19.000 0.045 0.000 0.819 272 A HN 0.729 nan 8.150 nan 0.000 0.445 273 D N -1.757 118.666 120.400 0.038 0.000 2.389 273 D HA -0.028 4.612 4.640 -0.000 0.000 0.206 273 D C 1.626 177.946 176.300 0.032 0.000 1.055 273 D CA 0.457 54.478 54.000 0.036 0.000 0.856 273 D CB -0.426 40.393 40.800 0.031 0.000 0.957 273 D HN 0.506 nan 8.370 nan 0.000 0.509 274 Q N 0.469 120.287 119.800 0.030 0.000 2.515 274 Q HA 0.007 4.347 4.340 -0.000 0.000 0.212 274 Q C -0.104 175.912 176.000 0.028 0.000 0.970 274 Q CA 0.568 56.387 55.803 0.026 0.000 0.941 274 Q CB 0.278 29.030 28.738 0.022 0.000 0.998 274 Q HN 0.409 nan 8.270 nan 0.000 0.518 275 E N 0.000 120.221 120.200 0.034 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.423 56.400 0.038 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