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 1qmi_1_A DATA FIRST_RESID 6 DATA SEQUENCE IALDGAQGEG GGQILRSALS LSXITGQPFT ITSIRAGRAK PGLLRQHLTA DATA SEQUENCE VKAATEICGA TVEGAELGSQ RLLFRPGTVR GGDYRFAIGS AGSCTLVLQT DATA SEQUENCE VLPALWFADG PSRVEVSGGT DNPSAPPADF IRRVLEPLLA KIGIHQQTTL DATA SEQUENCE LRHGFYPAGG GVVATEVSPV ASFNTLQLGE RGNIVQXRGE VLLAGVPRHV DATA SEQUENCE AEREIATLAG SFSLHEQNIH NLPRDQGPGN TVSLEVESEN ITERFFVVGE DATA SEQUENCE KRVSAEVVAA QLVKEVKRYL ASTAAVGEYL ADQLVLPXAL AGAGEFTVAH DATA SEQUENCE PSCHLLTNIA VVERFLPVRF SLIETDGVTR VSIE 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.145 176.117 0.046 0.000 1.063 6 I CA 0.000 61.252 61.300 -0.081 0.000 1.566 6 I CB 0.000 37.805 38.000 -0.325 0.000 1.214 7 A N 7.587 130.425 122.820 0.029 0.000 2.318 7 A HA 0.943 5.263 4.320 -0.000 0.000 0.317 7 A C -1.147 176.486 177.584 0.082 0.000 1.159 7 A CA -0.373 51.710 52.037 0.077 0.000 0.799 7 A CB 0.989 20.013 19.000 0.040 0.000 1.194 7 A HN 0.592 nan 8.150 nan 0.000 0.479 8 L N 1.436 122.744 121.223 0.141 0.000 2.342 8 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 8 L C -0.595 176.325 176.870 0.083 0.000 1.008 8 L CA -0.906 54.001 54.840 0.111 0.000 0.818 8 L CB 2.013 44.159 42.059 0.146 0.000 1.296 8 L HN 0.705 nan 8.230 nan 0.000 0.427 9 D N 1.018 121.446 120.400 0.046 0.000 2.359 9 D HA 0.245 4.885 4.640 -0.000 0.000 0.230 9 D C 1.069 177.377 176.300 0.014 0.000 1.118 9 D CA -0.252 53.764 54.000 0.027 0.000 0.844 9 D CB 1.993 42.801 40.800 0.014 0.000 1.059 9 D HN 0.605 nan 8.370 nan 0.000 0.493 10 G N 2.884 111.692 108.800 0.012 0.000 2.470 10 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 10 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 10 G C 1.163 176.046 174.900 -0.027 0.000 1.121 10 G CA 0.711 45.804 45.100 -0.011 0.000 0.766 10 G HN 0.593 nan 8.290 nan 0.000 0.553 11 A N -0.697 122.112 122.820 -0.019 0.000 2.218 11 A HA 0.249 4.569 4.320 -0.000 0.000 0.209 11 A C 1.477 179.046 177.584 -0.025 0.000 1.168 11 A CA 0.101 52.124 52.037 -0.023 0.000 0.804 11 A CB -0.111 18.880 19.000 -0.015 0.000 0.834 11 A HN 0.391 nan 8.150 nan 0.000 0.482 12 Q N 0.344 120.131 119.800 -0.023 0.000 2.361 12 Q HA 0.327 4.667 4.340 -0.000 0.000 0.276 12 Q C 1.025 177.001 176.000 -0.039 0.000 1.022 12 Q CA 1.062 56.850 55.803 -0.024 0.000 0.898 12 Q CB 0.300 29.029 28.738 -0.015 0.000 1.246 12 Q HN 0.938 nan 8.270 nan 0.000 0.410 13 G N 3.900 112.679 108.800 -0.035 0.000 2.583 13 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.292 13 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.292 13 G C 0.571 175.436 174.900 -0.057 0.000 1.203 13 G CA 0.622 45.694 45.100 -0.047 0.000 0.987 13 G HN 0.808 nan 8.290 nan 0.000 0.554 14 E N 1.282 121.427 120.200 -0.091 0.000 2.265 14 E HA 0.289 4.639 4.350 -0.000 0.000 0.196 14 E C 1.346 177.898 176.600 -0.080 0.000 0.996 14 E CA 1.666 58.009 56.400 -0.095 0.000 0.832 14 E CB -0.578 29.019 29.700 -0.172 0.000 0.756 14 E HN 2.223 nan 8.360 nan 0.000 0.491 15 G N -0.685 108.066 108.800 -0.082 0.000 2.788 15 G HA2 0.146 4.106 3.960 -0.000 0.000 0.301 15 G HA3 0.146 4.106 3.960 -0.000 0.000 0.301 15 G C 0.355 175.208 174.900 -0.078 0.000 1.000 15 G CA -0.273 44.788 45.100 -0.065 0.000 1.267 15 G HN 0.693 nan 8.290 nan 0.000 0.578 16 G N 0.069 108.818 108.800 -0.085 0.000 2.914 16 G HA2 0.392 4.352 3.960 -0.000 0.000 0.254 16 G HA3 0.392 4.352 3.960 -0.000 0.000 0.254 16 G C 1.651 176.480 174.900 -0.118 0.000 1.449 16 G CA 1.412 46.451 45.100 -0.102 0.000 0.925 16 G HN 2.943 nan 8.290 nan 0.000 0.555 17 G N -1.757 106.953 108.800 -0.150 0.000 5.219 17 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.267 17 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.267 17 G C 1.238 176.103 174.900 -0.057 0.000 1.495 17 G CA 1.095 46.136 45.100 -0.097 0.000 0.988 17 G HN 1.492 nan 8.290 nan 0.000 0.707 18 Q N 1.032 120.786 119.800 -0.077 0.000 2.172 18 Q HA 0.262 4.602 4.340 -0.000 0.000 0.200 18 Q C 2.818 178.749 176.000 -0.116 0.000 0.964 18 Q CA 1.585 57.342 55.803 -0.077 0.000 0.855 18 Q CB -0.258 28.410 28.738 -0.116 0.000 0.918 18 Q HN 0.772 nan 8.270 nan 0.000 0.444 19 I N 0.207 120.700 120.570 -0.129 0.000 2.208 19 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 19 I C 2.083 178.096 176.117 -0.173 0.000 1.097 19 I CA 1.022 62.243 61.300 -0.132 0.000 1.363 19 I CB -0.897 37.044 38.000 -0.099 0.000 1.051 19 I HN 0.292 nan 8.210 nan 0.000 0.413 20 L N 1.857 122.991 121.223 -0.148 0.000 2.017 20 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 20 L C 2.706 179.448 176.870 -0.214 0.000 1.073 20 L CA 1.915 56.665 54.840 -0.151 0.000 0.745 20 L CB -0.815 41.179 42.059 -0.108 0.000 0.894 20 L HN 0.253 nan 8.230 nan 0.000 0.432 21 R N -0.466 119.936 120.500 -0.163 0.000 2.092 21 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 21 R C 2.188 178.339 176.300 -0.249 0.000 1.119 21 R CA 1.486 57.474 56.100 -0.186 0.000 0.970 21 R CB -0.268 29.959 30.300 -0.121 0.000 0.864 21 R HN 0.435 nan 8.270 nan 0.000 0.440 22 S N 1.074 116.632 115.700 -0.236 0.000 2.423 22 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 22 S C 2.068 176.402 174.600 -0.443 0.000 1.014 22 S CA 1.009 59.049 58.200 -0.266 0.000 0.965 22 S CB -0.043 63.044 63.200 -0.189 0.000 0.785 22 S HN 0.421 nan 8.310 nan 0.000 0.495 23 A N 1.874 124.361 122.820 -0.554 0.000 1.855 23 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 23 A C 2.067 179.111 177.584 -0.899 0.000 1.191 23 A CA 1.067 52.530 52.037 -0.957 0.000 0.613 23 A CB -0.818 17.432 19.000 -1.250 0.000 0.829 23 A HN 0.347 nan 8.150 nan 0.000 0.442 24 L N 0.350 121.211 121.223 -0.603 0.000 1.978 24 L HA -0.248 4.092 4.340 -0.000 0.000 0.218 24 L C 2.911 179.631 176.870 -0.250 0.000 1.075 24 L CA 2.516 57.137 54.840 -0.365 0.000 0.767 24 L CB -0.874 40.952 42.059 -0.388 0.000 0.890 24 L HN 0.363 nan 8.230 nan 0.000 0.434 25 S N -0.810 114.712 115.700 -0.295 0.000 2.365 25 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 25 S C 1.856 176.335 174.600 -0.202 0.000 1.039 25 S CA 1.171 59.227 58.200 -0.241 0.000 1.033 25 S CB -0.441 62.590 63.200 -0.280 0.000 0.887 25 S HN 0.170 nan 8.310 nan 0.000 0.447 26 L N 1.696 122.693 121.223 -0.377 0.000 1.994 26 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 26 L C 1.874 178.559 176.870 -0.308 0.000 1.071 26 L CA 1.144 55.726 54.840 -0.431 0.000 0.745 26 L CB -1.640 39.855 42.059 -0.940 0.000 0.892 26 L HN 0.342 nan 8.230 nan 0.000 0.431 30 T N -0.485 114.166 114.554 0.163 0.000 2.770 30 T HA 0.207 4.557 4.350 -0.000 0.000 0.263 30 T C 1.632 176.418 174.700 0.143 0.000 1.039 30 T CA 2.696 64.887 62.100 0.152 0.000 1.142 30 T CB 0.211 69.233 68.868 0.258 0.000 0.868 30 T HN 0.959 nan 8.240 nan 0.000 0.435 31 G N 0.586 109.495 108.800 0.182 0.000 2.278 31 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.210 31 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.210 31 G C -0.017 174.985 174.900 0.170 0.000 1.000 31 G CA -0.028 45.157 45.100 0.142 0.000 0.635 31 G HN 0.731 nan 8.290 nan 0.000 0.495 32 Q N 2.550 122.496 119.800 0.244 0.000 2.255 32 Q HA 0.348 4.688 4.340 -0.000 0.000 0.280 32 Q C -1.923 174.291 176.000 0.356 0.000 1.068 32 Q CA -0.847 55.097 55.803 0.235 0.000 0.911 32 Q CB 1.225 30.075 28.738 0.188 0.000 1.157 32 Q HN 0.424 nan 8.270 nan 0.000 0.380 33 P HA 0.248 nan 4.420 nan 0.000 0.277 33 P C -1.001 176.486 177.300 0.312 0.000 1.271 33 P CA -0.194 63.028 63.100 0.203 0.000 0.795 33 P CB 0.678 32.386 31.700 0.013 0.000 1.101 34 F N -3.669 116.401 119.950 0.200 0.000 2.831 34 F HA 0.720 5.247 4.527 0.000 0.000 0.318 34 F C -1.687 174.206 175.800 0.155 0.000 1.174 34 F CA -0.833 57.276 58.000 0.182 0.000 0.918 34 F CB 0.873 40.100 39.000 0.378 0.000 1.364 34 F HN 0.158 nan 8.300 nan 0.000 0.475 35 T N 2.960 117.626 114.554 0.187 0.000 3.143 35 T HA 0.433 4.783 4.350 -0.000 0.000 0.312 35 T C -1.510 173.348 174.700 0.264 0.000 0.986 35 T CA -0.321 61.817 62.100 0.064 0.000 1.024 35 T CB 1.056 69.930 68.868 0.010 0.000 1.030 35 T HN 0.606 nan 8.240 nan 0.000 0.448 36 I N 3.939 124.684 120.570 0.291 0.000 2.396 36 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 36 I C 1.796 177.978 176.117 0.108 0.000 0.999 36 I CA 0.121 61.564 61.300 0.238 0.000 1.310 36 I CB 1.813 39.968 38.000 0.258 0.000 1.404 36 I HN 0.855 nan 8.210 nan 0.000 0.496 37 T N 1.161 115.759 114.554 0.072 0.000 3.000 37 T HA 0.158 4.508 4.350 -0.000 0.000 0.248 37 T C 0.742 175.454 174.700 0.020 0.000 1.034 37 T CA 0.086 62.209 62.100 0.038 0.000 1.060 37 T CB 0.184 69.070 68.868 0.032 0.000 0.983 37 T HN 0.434 nan 8.240 nan 0.000 0.482 38 S N 1.070 116.779 115.700 0.014 0.000 2.399 38 S HA 0.455 4.925 4.470 -0.000 0.000 0.198 38 S C 1.164 175.754 174.600 -0.016 0.000 1.294 38 S CA -0.623 57.576 58.200 -0.002 0.000 1.237 38 S CB -0.132 63.066 63.200 -0.003 0.000 1.286 38 S HN 0.388 nan 8.310 nan 0.000 0.404 39 I N 1.483 122.040 120.570 -0.022 0.000 3.107 39 I HA -0.345 3.825 4.170 -0.000 0.000 0.193 39 I C 1.441 177.510 176.117 -0.079 0.000 0.855 39 I CA 1.684 62.949 61.300 -0.059 0.000 1.147 39 I CB -0.183 37.767 38.000 -0.084 0.000 0.875 39 I HN 0.353 nan 8.210 nan 0.000 0.338 40 R N 0.004 120.461 120.500 -0.071 0.000 2.989 40 R HA 0.407 4.747 4.340 -0.000 0.000 0.340 40 R C 1.165 177.445 176.300 -0.033 0.000 1.205 40 R CA 0.308 56.371 56.100 -0.062 0.000 1.235 40 R CB 0.891 31.152 30.300 -0.065 0.000 1.394 40 R HN 0.425 nan 8.270 nan 0.000 0.598 41 A N 0.649 123.453 122.820 -0.028 0.000 1.887 41 A HA -0.281 4.039 4.320 -0.000 0.000 0.225 41 A C 1.920 179.497 177.584 -0.012 0.000 1.464 41 A CA 2.553 54.580 52.037 -0.017 0.000 0.717 41 A CB -0.962 18.029 19.000 -0.015 0.000 0.848 41 A HN 0.583 nan 8.150 nan 0.000 0.477 42 G N -1.725 107.067 108.800 -0.014 0.000 2.744 42 G HA2 0.159 4.119 3.960 -0.000 0.000 0.211 42 G HA3 0.159 4.119 3.960 -0.000 0.000 0.211 42 G C 0.856 175.751 174.900 -0.007 0.000 1.146 42 G CA -0.195 44.900 45.100 -0.009 0.000 0.787 42 G HN 0.419 nan 8.290 nan 0.000 0.534 43 R N 0.134 120.628 120.500 -0.010 0.000 2.873 43 R HA 0.146 4.486 4.340 -0.000 0.000 0.267 43 R C 1.793 178.094 176.300 0.003 0.000 1.009 43 R CA 0.493 56.591 56.100 -0.003 0.000 1.152 43 R CB 0.133 30.432 30.300 -0.002 0.000 1.047 43 R HN 0.108 nan 8.270 nan 0.000 0.470 44 A N 2.730 125.554 122.820 0.007 0.000 1.859 44 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 44 A C 0.551 178.143 177.584 0.013 0.000 1.198 44 A CA 1.453 53.496 52.037 0.010 0.000 0.629 44 A CB -0.147 18.860 19.000 0.012 0.000 0.830 44 A HN 0.403 nan 8.150 nan 0.000 0.446 45 K N 0.623 121.035 120.400 0.020 0.000 2.231 45 K HA 0.201 4.521 4.320 -0.000 0.000 0.275 45 K C -1.987 174.625 176.600 0.019 0.000 1.105 45 K CA -2.004 54.298 56.287 0.025 0.000 0.931 45 K CB 0.906 33.431 32.500 0.040 0.000 1.296 45 K HN 0.304 nan 8.250 nan 0.000 0.446 46 P HA -0.260 nan 4.420 nan 0.000 0.222 46 P C 0.568 177.862 177.300 -0.010 0.000 1.154 46 P CA 1.585 64.685 63.100 0.000 0.000 0.874 46 P CB 0.595 32.297 31.700 0.003 0.000 0.787 47 G N -1.560 107.237 108.800 -0.005 0.000 2.894 47 G HA2 0.417 4.377 3.960 -0.000 0.000 0.164 47 G HA3 0.417 4.377 3.960 -0.000 0.000 0.164 47 G C -1.085 173.801 174.900 -0.022 0.000 1.180 47 G CA -0.759 44.324 45.100 -0.028 0.000 0.997 47 G HN 0.088 nan 8.290 nan 0.000 0.572 48 L N 1.065 122.279 121.223 -0.015 0.000 2.578 48 L HA 0.282 4.622 4.340 -0.000 0.000 0.279 48 L C -0.131 176.821 176.870 0.137 0.000 1.227 48 L CA -0.043 54.824 54.840 0.044 0.000 0.900 48 L CB 0.520 42.604 42.059 0.042 0.000 1.144 48 L HN 0.417 nan 8.230 nan 0.000 0.496 49 L N 3.509 124.916 121.223 0.308 0.000 2.333 49 L HA 0.413 4.753 4.340 -0.000 0.000 0.263 49 L C 1.132 178.051 176.870 0.081 0.000 1.014 49 L CA -0.325 54.619 54.840 0.173 0.000 0.820 49 L CB 1.519 43.678 42.059 0.166 0.000 1.352 49 L HN 0.469 nan 8.230 nan 0.000 0.421 50 R N 0.518 121.033 120.500 0.024 0.000 2.190 50 R HA -0.315 4.025 4.340 -0.000 0.000 0.255 50 R C 1.596 177.865 176.300 -0.051 0.000 1.143 50 R CA 2.791 58.888 56.100 -0.005 0.000 0.965 50 R CB -0.397 29.900 30.300 -0.005 0.000 0.889 50 R HN 0.750 nan 8.270 nan 0.000 0.448 51 Q N -1.152 118.561 119.800 -0.145 0.000 2.046 51 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 51 Q C 1.896 177.757 176.000 -0.232 0.000 0.975 51 Q CA 1.827 57.495 55.803 -0.225 0.000 0.836 51 Q CB -0.216 28.319 28.738 -0.339 0.000 0.896 51 Q HN 0.622 nan 8.270 nan 0.000 0.428 52 H N -0.542 118.506 119.070 -0.035 0.000 2.387 52 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 52 H C 1.563 176.862 175.328 -0.048 0.000 1.090 52 H CA 0.851 56.869 56.048 -0.049 0.000 1.332 52 H CB 0.123 29.863 29.762 -0.036 0.000 1.386 52 H HN 0.064 nan 8.280 nan 0.000 0.516 53 L N 0.044 121.314 121.223 0.078 0.000 2.093 53 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 53 L C 2.297 179.176 176.870 0.014 0.000 1.085 53 L CA 1.695 56.562 54.840 0.045 0.000 0.755 53 L CB -0.720 41.364 42.059 0.042 0.000 0.904 53 L HN 0.272 nan 8.230 nan 0.000 0.435 54 T N -0.786 113.762 114.554 -0.010 0.000 2.857 54 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 54 T C 1.981 176.635 174.700 -0.077 0.000 1.048 54 T CA 1.075 63.165 62.100 -0.017 0.000 1.139 54 T CB -0.265 68.592 68.868 -0.017 0.000 0.874 54 T HN 0.393 nan 8.240 nan 0.000 0.455 55 A N 1.145 123.905 122.820 -0.100 0.000 1.883 55 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 55 A C 2.563 180.049 177.584 -0.163 0.000 1.186 55 A CA 1.484 53.428 52.037 -0.155 0.000 0.624 55 A CB -1.052 17.882 19.000 -0.109 0.000 0.822 55 A HN 0.354 nan 8.150 nan 0.000 0.444 56 V N 0.030 119.884 119.914 -0.100 0.000 2.358 56 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 56 V C 2.427 178.509 176.094 -0.020 0.000 1.047 56 V CA 2.377 64.616 62.300 -0.101 0.000 1.035 56 V CB -0.709 31.090 31.823 -0.041 0.000 0.658 56 V HN 0.553 nan 8.190 nan 0.000 0.452 57 K N 0.420 120.830 120.400 0.016 0.000 2.097 57 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 57 K C 2.307 178.967 176.600 0.101 0.000 1.049 57 K CA 1.408 57.742 56.287 0.079 0.000 0.933 57 K CB -0.423 32.136 32.500 0.099 0.000 0.717 57 K HN 0.469 nan 8.250 nan 0.000 0.442 58 A N 1.536 124.347 122.820 -0.014 0.000 1.902 58 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 58 A C 2.378 179.865 177.584 -0.161 0.000 1.181 58 A CA 1.829 53.744 52.037 -0.203 0.000 0.623 58 A CB -0.735 17.654 19.000 -1.018 0.000 0.818 58 A HN 0.320 nan 8.150 nan 0.000 0.443 59 A N -0.334 122.394 122.820 -0.152 0.000 1.855 59 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 59 A C 2.172 179.853 177.584 0.162 0.000 1.191 59 A CA 2.174 54.173 52.037 -0.062 0.000 0.613 59 A CB -1.487 17.390 19.000 -0.206 0.000 0.829 59 A HN 0.895 nan 8.150 nan 0.000 0.442 60 T N -2.460 112.238 114.554 0.240 0.000 3.722 60 T HA 0.204 4.554 4.350 -0.000 0.000 0.247 60 T C 0.608 175.403 174.700 0.159 0.000 1.004 60 T CA 0.974 63.247 62.100 0.288 0.000 0.947 60 T CB -0.091 68.956 68.868 0.299 0.000 1.114 60 T HN 0.644 nan 8.240 nan 0.000 0.633 61 E N -0.756 119.521 120.200 0.128 0.000 2.820 61 E HA 0.092 4.442 4.350 -0.000 0.000 0.210 61 E C 1.241 177.893 176.600 0.087 0.000 1.005 61 E CA -0.212 56.263 56.400 0.126 0.000 1.678 61 E CB 0.375 30.187 29.700 0.186 0.000 2.013 61 E HN 0.363 nan 8.360 nan 0.000 1.011 62 I N 2.054 122.606 120.570 -0.031 0.000 2.493 62 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 62 I C 2.205 178.346 176.117 0.039 0.000 1.160 62 I CA 0.919 62.127 61.300 -0.154 0.000 1.445 62 I CB -0.851 37.000 38.000 -0.248 0.000 1.086 62 I HN 0.367 nan 8.210 nan 0.000 0.433 63 C N -0.658 118.685 119.300 0.073 0.000 3.098 63 C HA 0.653 5.113 4.460 -0.000 0.000 0.265 63 C C 1.369 176.395 174.990 0.060 0.000 1.572 63 C CA -0.266 58.803 59.018 0.086 0.000 1.788 63 C CB -0.724 27.078 27.740 0.103 0.000 2.982 63 C HN 0.601 nan 8.230 nan 0.000 0.532 64 G N 2.050 110.890 108.800 0.066 0.000 2.395 64 G HA2 0.201 4.161 3.960 -0.000 0.000 0.292 64 G HA3 0.201 4.161 3.960 -0.000 0.000 0.292 64 G C 0.429 175.321 174.900 -0.013 0.000 0.953 64 G CA 0.689 45.812 45.100 0.039 0.000 1.207 64 G HN 1.653 nan 8.290 nan 0.000 0.503 65 A N 0.093 122.895 122.820 -0.029 0.000 2.246 65 A HA 0.899 5.219 4.320 -0.000 0.000 0.291 65 A C 0.645 178.143 177.584 -0.144 0.000 1.103 65 A CA 0.344 52.270 52.037 -0.185 0.000 0.844 65 A CB 1.025 19.785 19.000 -0.401 0.000 1.136 65 A HN 0.831 nan 8.150 nan 0.000 0.500 66 T N 0.401 114.811 114.554 -0.241 0.000 2.815 66 T HA 0.498 4.848 4.350 -0.000 0.000 0.289 66 T C -0.983 173.621 174.700 -0.161 0.000 1.000 66 T CA -0.252 61.761 62.100 -0.144 0.000 0.958 66 T CB 1.010 69.802 68.868 -0.127 0.000 0.944 66 T HN 0.692 nan 8.240 nan 0.000 0.442 67 V N 3.198 123.087 119.914 -0.041 0.000 2.715 67 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 67 V C -1.096 175.000 176.094 0.004 0.000 1.054 67 V CA -0.685 61.629 62.300 0.024 0.000 0.928 67 V CB 2.064 33.986 31.823 0.164 0.000 1.007 67 V HN 0.912 nan 8.190 nan 0.000 0.437 68 E N 3.724 123.920 120.200 -0.007 0.000 2.279 68 E HA 0.585 4.935 4.350 -0.000 0.000 0.252 68 E C 0.251 176.848 176.600 -0.005 0.000 0.894 68 E CA 0.292 56.685 56.400 -0.012 0.000 0.785 68 E CB 1.428 31.110 29.700 -0.030 0.000 1.237 68 E HN 1.129 nan 8.360 nan 0.000 0.418 69 G N 2.040 110.845 108.800 0.008 0.000 2.273 69 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.162 69 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.162 69 G C 0.567 175.479 174.900 0.020 0.000 1.006 69 G CA -0.240 44.866 45.100 0.010 0.000 0.704 69 G HN 0.572 nan 8.290 nan 0.000 0.487 70 A N 0.414 123.253 122.820 0.031 0.000 3.004 70 A HA 0.573 4.893 4.320 -0.000 0.000 0.254 70 A C 0.453 178.058 177.584 0.034 0.000 1.857 70 A CA 1.224 53.284 52.037 0.039 0.000 1.460 70 A CB -0.316 18.717 19.000 0.054 0.000 0.963 70 A HN 0.475 nan 8.150 nan 0.000 0.624 71 E N -0.258 119.959 120.200 0.028 0.000 2.227 71 E HA 0.417 4.767 4.350 -0.000 0.000 0.268 71 E C 0.753 177.370 176.600 0.029 0.000 0.907 71 E CA -0.745 55.670 56.400 0.026 0.000 0.786 71 E CB 1.029 30.741 29.700 0.020 0.000 1.191 71 E HN 0.195 nan 8.360 nan 0.000 0.411 72 L N 2.437 123.678 121.223 0.030 0.000 2.468 72 L HA -0.156 4.184 4.340 -0.000 0.000 0.225 72 L C 0.906 177.795 176.870 0.033 0.000 1.139 72 L CA 2.075 56.936 54.840 0.034 0.000 0.792 72 L CB -0.077 41.999 42.059 0.029 0.000 0.916 72 L HN 0.756 nan 8.230 nan 0.000 0.446 73 G N -2.127 106.688 108.800 0.024 0.000 3.342 73 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.252 73 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.252 73 G C 0.350 175.257 174.900 0.012 0.000 1.011 73 G CA 0.029 45.141 45.100 0.019 0.000 0.869 73 G HN 0.202 nan 8.290 nan 0.000 0.514 74 S N 0.103 115.811 115.700 0.013 0.000 2.552 74 S HA 0.116 4.586 4.470 -0.000 0.000 0.289 74 S C 1.054 175.653 174.600 -0.003 0.000 1.304 74 S CA 0.177 58.381 58.200 0.007 0.000 1.063 74 S CB 0.884 64.090 63.200 0.010 0.000 0.848 74 S HN 0.437 nan 8.310 nan 0.000 0.499 75 Q N 2.101 121.899 119.800 -0.003 0.000 2.194 75 Q HA 0.223 4.563 4.340 -0.000 0.000 0.214 75 Q C 0.204 176.204 176.000 0.000 0.000 0.838 75 Q CA -0.072 55.726 55.803 -0.008 0.000 0.972 75 Q CB 0.580 29.314 28.738 -0.007 0.000 1.131 75 Q HN 0.462 nan 8.270 nan 0.000 0.498 76 R N 1.078 121.581 120.500 0.004 0.000 2.628 76 R HA 0.508 4.848 4.340 -0.000 0.000 0.288 76 R C -2.090 174.214 176.300 0.007 0.000 0.980 76 R CA -0.697 55.409 56.100 0.009 0.000 0.891 76 R CB 1.516 31.819 30.300 0.004 0.000 1.188 76 R HN 0.061 nan 8.270 nan 0.000 0.450 77 L N 4.417 125.643 121.223 0.006 0.000 2.464 77 L HA 0.544 4.884 4.340 -0.000 0.000 0.266 77 L C -1.942 174.861 176.870 -0.113 0.000 0.965 77 L CA -0.655 54.172 54.840 -0.021 0.000 0.833 77 L CB 2.022 44.092 42.059 0.019 0.000 1.296 77 L HN 0.671 nan 8.230 nan 0.000 0.405 78 L N 4.692 125.842 121.223 -0.122 0.000 2.349 78 L HA 0.670 5.010 4.340 -0.000 0.000 0.278 78 L C -1.794 174.963 176.870 -0.189 0.000 0.996 78 L CA -0.190 54.533 54.840 -0.196 0.000 0.825 78 L CB 1.416 43.407 42.059 -0.113 0.000 1.243 78 L HN 0.607 nan 8.230 nan 0.000 0.412 79 F N 4.951 124.560 119.950 -0.568 0.000 2.539 79 F HA 0.581 5.108 4.527 0.000 0.000 0.328 79 F C -0.664 175.000 175.800 -0.226 0.000 1.148 79 F CA -0.552 57.204 58.000 -0.406 0.000 0.940 79 F CB 1.206 39.853 39.000 -0.588 0.000 1.194 79 F HN 0.394 nan 8.300 nan 0.000 0.438 80 R N 7.674 127.781 120.500 -0.656 0.000 2.310 80 R HA 0.354 4.694 4.340 -0.000 0.000 0.316 80 R C -2.536 173.450 176.300 -0.524 0.000 1.004 80 R CA -1.792 54.058 56.100 -0.417 0.000 0.900 80 R CB 1.280 31.438 30.300 -0.236 0.000 1.152 80 R HN 0.383 nan 8.270 nan 0.000 0.513 81 P HA 0.143 nan 4.420 nan 0.000 0.282 81 P C -0.111 177.119 177.300 -0.117 0.000 1.286 81 P CA -0.024 62.921 63.100 -0.259 0.000 0.777 81 P CB 1.004 32.689 31.700 -0.024 0.000 1.184 82 G N -1.292 107.487 108.800 -0.036 0.000 3.039 82 G HA2 0.399 4.359 3.960 -0.000 0.000 0.202 82 G HA3 0.399 4.359 3.960 -0.000 0.000 0.202 82 G C -1.243 173.680 174.900 0.038 0.000 1.151 82 G CA -0.235 44.863 45.100 -0.003 0.000 0.836 82 G HN 0.421 nan 8.290 nan 0.000 0.598 83 T N 1.125 115.709 114.554 0.050 0.000 2.767 83 T HA 0.444 4.794 4.350 -0.000 0.000 0.288 83 T C 0.074 174.829 174.700 0.092 0.000 0.963 83 T CA -0.145 61.998 62.100 0.072 0.000 1.019 83 T CB 1.556 70.464 68.868 0.066 0.000 0.923 83 T HN 0.326 nan 8.240 nan 0.000 0.468 84 V N 6.118 126.099 119.914 0.111 0.000 2.400 84 V HA 0.089 4.209 4.120 -0.000 0.000 0.263 84 V C 0.963 177.142 176.094 0.142 0.000 1.026 84 V CA 0.142 62.517 62.300 0.124 0.000 1.077 84 V CB -0.816 31.094 31.823 0.146 0.000 1.054 84 V HN 0.667 nan 8.190 nan 0.000 0.477 85 R N 3.347 123.945 120.500 0.163 0.000 2.459 85 R HA 0.564 4.904 4.340 -0.000 0.000 0.281 85 R C 0.655 177.111 176.300 0.259 0.000 1.050 85 R CA -0.180 56.032 56.100 0.186 0.000 1.055 85 R CB 1.114 31.530 30.300 0.193 0.000 1.045 85 R HN 0.778 nan 8.270 nan 0.000 0.495 86 G N -0.248 108.667 108.800 0.192 0.000 2.477 86 G HA2 0.618 4.578 3.960 -0.000 0.000 0.304 86 G HA3 0.618 4.578 3.960 -0.000 0.000 0.304 86 G C -0.432 174.525 174.900 0.095 0.000 1.175 86 G CA -0.128 45.089 45.100 0.196 0.000 0.907 86 G HN 0.744 nan 8.290 nan 0.000 0.509 87 G N -0.169 108.630 108.800 -0.001 0.000 2.352 87 G HA2 0.307 4.267 3.960 -0.000 0.000 0.302 87 G HA3 0.307 4.267 3.960 -0.000 0.000 0.302 87 G C -1.739 172.851 174.900 -0.518 0.000 1.370 87 G CA -0.938 43.969 45.100 -0.322 0.000 0.918 87 G HN 0.559 nan 8.290 nan 0.000 0.610 88 D N 0.875 121.001 120.400 -0.456 0.000 2.359 88 D HA 0.490 5.130 4.640 -0.000 0.000 0.250 88 D C -0.466 175.583 176.300 -0.418 0.000 1.264 88 D CA 0.707 54.522 54.000 -0.308 0.000 0.911 88 D CB 0.165 40.859 40.800 -0.176 0.000 1.056 88 D HN 0.280 nan 8.370 nan 0.000 0.499 89 Y N 1.247 121.529 120.300 -0.030 0.000 2.420 89 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 89 Y C 0.827 176.601 175.900 -0.210 0.000 1.094 89 Y CA -0.845 57.166 58.100 -0.148 0.000 1.126 89 Y CB 1.622 40.123 38.460 0.069 0.000 1.217 89 Y HN -0.035 nan 8.280 nan 0.000 0.462 90 R N 2.825 123.117 120.500 -0.346 0.000 2.518 90 R HA 0.438 4.778 4.340 -0.000 0.000 0.296 90 R C -1.983 174.005 176.300 -0.521 0.000 1.080 90 R CA -0.577 55.371 56.100 -0.253 0.000 0.922 90 R CB 1.209 31.418 30.300 -0.151 0.000 1.184 90 R HN 0.502 nan 8.270 nan 0.000 0.445 91 F N 0.874 120.843 119.950 0.032 0.000 2.523 91 F HA 0.733 5.260 4.527 -0.000 0.000 0.329 91 F C 0.307 176.105 175.800 -0.004 0.000 1.061 91 F CA -1.067 56.938 58.000 0.008 0.000 0.967 91 F CB 2.014 41.006 39.000 -0.012 0.000 1.218 91 F HN 0.440 nan 8.300 nan 0.000 0.480 92 A N 3.324 126.237 122.820 0.156 0.000 2.457 92 A HA 0.698 5.018 4.320 -0.000 0.000 0.283 92 A C -0.618 177.001 177.584 0.059 0.000 1.166 92 A CA -0.613 51.469 52.037 0.075 0.000 0.740 92 A CB 0.115 19.139 19.000 0.039 0.000 1.181 92 A HN 0.569 nan 8.150 nan 0.000 0.446 93 I N 1.258 121.850 120.570 0.036 0.000 3.244 93 I HA 0.538 4.708 4.170 -0.000 0.000 0.314 93 I C 1.304 177.421 176.117 -0.000 0.000 1.043 93 I CA -0.103 61.202 61.300 0.008 0.000 1.099 93 I CB 0.004 37.994 38.000 -0.016 0.000 1.449 93 I HN 0.546 nan 8.210 nan 0.000 0.625 94 G N 1.236 110.030 108.800 -0.009 0.000 2.830 94 G HA2 0.094 4.054 3.960 -0.000 0.000 0.172 94 G HA3 0.094 4.054 3.960 -0.000 0.000 0.172 94 G C 0.875 175.762 174.900 -0.022 0.000 1.782 94 G CA 0.990 46.082 45.100 -0.013 0.000 0.900 94 G HN 0.723 nan 8.290 nan 0.000 0.389 95 S N -0.971 114.710 115.700 -0.032 0.000 2.741 95 S HA 0.380 4.850 4.470 -0.000 0.000 0.245 95 S C 2.003 176.575 174.600 -0.046 0.000 1.083 95 S CA 0.804 58.966 58.200 -0.063 0.000 0.873 95 S CB 0.327 63.463 63.200 -0.107 0.000 0.814 95 S HN 0.704 nan 8.310 nan 0.000 0.476 96 A N 1.802 124.627 122.820 0.008 0.000 2.208 96 A HA 0.534 4.854 4.320 -0.000 0.000 0.209 96 A C 1.268 178.913 177.584 0.102 0.000 1.161 96 A CA 0.415 52.554 52.037 0.169 0.000 0.782 96 A CB -0.818 18.281 19.000 0.165 0.000 0.816 96 A HN 0.509 nan 8.150 nan 0.000 0.477 97 G N 0.069 108.883 108.800 0.023 0.000 2.364 97 G HA2 0.393 4.353 3.960 -0.000 0.000 0.267 97 G HA3 0.393 4.353 3.960 -0.000 0.000 0.267 97 G C -0.069 174.820 174.900 -0.019 0.000 1.233 97 G CA 0.180 45.267 45.100 -0.021 0.000 0.885 97 G HN 0.191 nan 8.290 nan 0.000 0.490 98 S N 1.458 117.131 115.700 -0.045 0.000 2.452 98 S HA 0.153 4.623 4.470 -0.000 0.000 0.284 98 S C 1.563 176.120 174.600 -0.071 0.000 1.171 98 S CA -0.886 57.280 58.200 -0.056 0.000 1.064 98 S CB 0.118 63.272 63.200 -0.077 0.000 0.967 98 S HN 0.608 nan 8.310 nan 0.000 0.484 99 C N 3.981 123.240 119.300 -0.068 0.000 2.413 99 C HA -0.082 4.378 4.460 -0.000 0.000 0.276 99 C C 2.753 177.696 174.990 -0.077 0.000 1.248 99 C CA 1.195 60.172 59.018 -0.067 0.000 1.742 99 C CB -1.777 25.923 27.740 -0.066 0.000 2.017 99 C HN 0.961 nan 8.230 nan 0.000 0.481 100 T N 1.924 116.431 114.554 -0.079 0.000 2.649 100 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 100 T C 1.551 176.212 174.700 -0.066 0.000 1.036 100 T CA 1.830 63.892 62.100 -0.064 0.000 1.157 100 T CB -0.407 68.421 68.868 -0.066 0.000 0.861 100 T HN 0.542 nan 8.240 nan 0.000 0.445 101 L N 0.114 121.290 121.223 -0.079 0.000 2.156 101 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 101 L C 2.624 179.420 176.870 -0.124 0.000 1.095 101 L CA 0.504 55.293 54.840 -0.086 0.000 0.770 101 L CB -0.588 41.421 42.059 -0.083 0.000 0.914 101 L HN 0.130 nan 8.230 nan 0.000 0.439 102 V N 0.239 120.068 119.914 -0.142 0.000 2.270 102 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 102 V C 2.435 178.392 176.094 -0.227 0.000 1.043 102 V CA 1.572 63.749 62.300 -0.206 0.000 1.014 102 V CB -0.198 31.502 31.823 -0.205 0.000 0.645 102 V HN 0.314 nan 8.190 nan 0.000 0.447 103 L N 0.440 121.562 121.223 -0.168 0.000 2.079 103 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 103 L C 2.575 179.344 176.870 -0.169 0.000 1.081 103 L CA 2.026 56.774 54.840 -0.153 0.000 0.752 103 L CB -0.571 41.435 42.059 -0.087 0.000 0.896 103 L HN 0.596 nan 8.230 nan 0.000 0.433 104 Q N -2.015 117.699 119.800 -0.142 0.000 2.415 104 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 104 Q C 1.277 177.150 176.000 -0.212 0.000 0.946 104 Q CA 0.718 56.429 55.803 -0.155 0.000 0.951 104 Q CB 0.059 28.746 28.738 -0.085 0.000 1.026 104 Q HN 0.265 nan 8.270 nan 0.000 0.510 105 T N -0.209 114.205 114.554 -0.234 0.000 2.988 105 T HA 0.031 4.381 4.350 -0.000 0.000 0.240 105 T C 1.757 176.272 174.700 -0.309 0.000 1.014 105 T CA 0.505 62.449 62.100 -0.260 0.000 1.155 105 T CB 0.080 68.796 68.868 -0.253 0.000 0.872 105 T HN 0.106 nan 8.240 nan 0.000 0.440 106 V N 1.604 121.320 119.914 -0.329 0.000 2.446 106 V HA 0.075 4.195 4.120 -0.000 0.000 0.244 106 V C 2.392 178.270 176.094 -0.359 0.000 1.039 106 V CA 1.095 63.190 62.300 -0.342 0.000 1.045 106 V CB -0.434 31.139 31.823 -0.416 0.000 0.681 106 V HN 0.406 nan 8.190 nan 0.000 0.459 107 L N 0.068 121.068 121.223 -0.372 0.000 2.081 107 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 107 L C -0.129 176.140 176.870 -1.002 0.000 1.080 107 L CA 1.911 56.473 54.840 -0.463 0.000 0.754 107 L CB -1.835 40.032 42.059 -0.320 0.000 0.893 107 L HN 0.366 nan 8.230 nan 0.000 0.433 108 P HA -0.160 nan 4.420 nan 0.000 0.216 108 P C 1.547 178.233 177.300 -1.023 0.000 1.153 108 P CA 1.727 63.696 63.100 -1.886 0.000 0.848 108 P CB 0.010 31.045 31.700 -1.109 0.000 0.787 109 A N -0.203 122.307 122.820 -0.517 0.000 1.883 109 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 109 A C 2.106 179.617 177.584 -0.123 0.000 1.186 109 A CA 1.564 53.497 52.037 -0.174 0.000 0.624 109 A CB -1.827 17.112 19.000 -0.102 0.000 0.822 109 A HN 0.117 nan 8.150 nan 0.000 0.444 110 L N -1.590 119.511 121.223 -0.203 0.000 2.447 110 L HA -0.192 4.148 4.340 -0.000 0.000 0.225 110 L C 2.162 179.063 176.870 0.053 0.000 1.148 110 L CA 0.304 55.117 54.840 -0.044 0.000 0.808 110 L CB -0.472 41.564 42.059 -0.039 0.000 0.928 110 L HN 0.581 nan 8.230 nan 0.000 0.448 111 W N -0.668 120.501 121.300 -0.218 0.000 2.519 111 W HA -0.056 4.604 4.660 0.000 0.000 0.266 111 W C 1.346 177.740 176.519 -0.209 0.000 1.253 111 W CA 0.388 57.535 57.345 -0.331 0.000 1.274 111 W CB -0.389 28.663 29.460 -0.680 0.000 1.114 111 W HN 0.114 nan 8.180 nan 0.000 0.596 112 F N -0.532 119.603 119.950 0.309 0.000 2.735 112 F HA 0.485 5.012 4.527 -0.000 0.000 0.304 112 F C 1.069 176.956 175.800 0.146 0.000 1.119 112 F CA -1.449 56.677 58.000 0.209 0.000 1.280 112 F CB -1.262 37.861 39.000 0.206 0.000 0.994 112 F HN -0.335 nan 8.300 nan 0.000 0.520 113 A N 0.313 123.295 122.820 0.271 0.000 2.313 113 A HA 0.312 4.632 4.320 -0.000 0.000 0.261 113 A C 1.121 178.807 177.584 0.171 0.000 1.090 113 A CA 0.010 52.167 52.037 0.201 0.000 0.807 113 A CB 0.127 19.232 19.000 0.174 0.000 1.055 113 A HN 0.361 nan 8.150 nan 0.000 0.492 114 D N -0.652 119.831 120.400 0.138 0.000 2.384 114 D HA 0.306 4.946 4.640 -0.000 0.000 0.222 114 D C 0.647 177.001 176.300 0.090 0.000 0.976 114 D CA 1.159 55.222 54.000 0.106 0.000 0.915 114 D CB -0.033 40.820 40.800 0.088 0.000 0.896 114 D HN 0.776 nan 8.370 nan 0.000 0.523 115 G N -1.619 107.241 108.800 0.101 0.000 2.550 115 G HA2 0.466 4.426 3.960 -0.000 0.000 0.293 115 G HA3 0.466 4.426 3.960 -0.000 0.000 0.293 115 G C -3.139 171.816 174.900 0.092 0.000 1.402 115 G CA -1.344 43.804 45.100 0.080 0.000 0.784 115 G HN -0.214 nan 8.290 nan 0.000 0.482 116 P HA 0.370 nan 4.420 nan 0.000 0.270 116 P C -0.432 176.918 177.300 0.084 0.000 1.223 116 P CA 0.154 63.300 63.100 0.076 0.000 0.785 116 P CB 1.069 32.797 31.700 0.048 0.000 0.923 117 S N 1.072 116.834 115.700 0.103 0.000 2.607 117 S HA 0.650 5.120 4.470 -0.000 0.000 0.273 117 S C -1.051 173.617 174.600 0.113 0.000 1.148 117 S CA -0.953 57.322 58.200 0.125 0.000 0.833 117 S CB 2.166 65.500 63.200 0.224 0.000 1.130 117 S HN 0.320 nan 8.310 nan 0.000 0.470 118 R N 0.834 121.405 120.500 0.119 0.000 2.575 118 R HA 0.703 5.043 4.340 -0.000 0.000 0.293 118 R C -1.970 174.440 176.300 0.183 0.000 0.983 118 R CA -0.483 55.681 56.100 0.107 0.000 0.887 118 R CB 1.733 32.063 30.300 0.050 0.000 1.184 118 R HN 0.553 nan 8.270 nan 0.000 0.445 119 V N 3.165 123.186 119.914 0.177 0.000 2.540 119 V HA 0.410 4.530 4.120 -0.000 0.000 0.302 119 V C -0.315 175.878 176.094 0.164 0.000 1.035 119 V CA -0.739 61.709 62.300 0.246 0.000 0.873 119 V CB 1.738 33.687 31.823 0.209 0.000 0.992 119 V HN 0.686 nan 8.190 nan 0.000 0.428 120 E N 3.620 123.926 120.200 0.176 0.000 2.234 120 E HA 0.707 5.057 4.350 -0.000 0.000 0.266 120 E C -1.897 174.791 176.600 0.146 0.000 0.877 120 E CA -0.336 56.126 56.400 0.103 0.000 0.758 120 E CB 2.412 32.143 29.700 0.052 0.000 1.170 120 E HN 0.483 nan 8.360 nan 0.000 0.415 121 V N 1.613 121.584 119.914 0.096 0.000 3.040 121 V HA 0.583 4.703 4.120 -0.000 0.000 0.312 121 V C -0.343 175.775 176.094 0.038 0.000 1.115 121 V CA -0.908 61.453 62.300 0.102 0.000 0.998 121 V CB 2.114 33.976 31.823 0.065 0.000 1.042 121 V HN 0.657 nan 8.190 nan 0.000 0.433 122 S N 0.363 116.084 115.700 0.034 0.000 2.526 122 S HA 0.983 5.453 4.470 -0.000 0.000 0.293 122 S C 0.267 174.864 174.600 -0.005 0.000 1.092 122 S CA 0.162 58.365 58.200 0.005 0.000 0.980 122 S CB 1.762 64.969 63.200 0.011 0.000 1.048 122 S HN 1.676 nan 8.310 nan 0.000 0.483 123 G N 1.200 109.986 108.800 -0.023 0.000 2.292 123 G HA2 0.340 4.300 3.960 -0.000 0.000 0.194 123 G HA3 0.340 4.300 3.960 -0.000 0.000 0.194 123 G C -0.289 174.585 174.900 -0.043 0.000 1.329 123 G CA -0.351 44.732 45.100 -0.027 0.000 1.100 123 G HN 1.019 nan 8.290 nan 0.000 0.470 124 G N -0.166 108.614 108.800 -0.034 0.000 2.349 124 G HA2 0.510 4.470 3.960 -0.000 0.000 0.281 124 G HA3 0.510 4.470 3.960 -0.000 0.000 0.281 124 G C 0.719 175.569 174.900 -0.083 0.000 1.182 124 G CA 1.091 46.170 45.100 -0.036 0.000 0.899 124 G HN 0.814 nan 8.290 nan 0.000 0.455 125 T N 1.708 116.170 114.554 -0.153 0.000 3.021 125 T HA 0.063 4.413 4.350 -0.000 0.000 0.245 125 T C 0.154 174.746 174.700 -0.180 0.000 1.028 125 T CA 0.753 62.730 62.100 -0.204 0.000 1.139 125 T CB 0.095 68.771 68.868 -0.320 0.000 0.884 125 T HN 0.535 nan 8.240 nan 0.000 0.457 126 D N 2.265 122.552 120.400 -0.188 0.000 2.453 126 D HA 0.379 5.019 4.640 -0.000 0.000 0.238 126 D C -0.813 175.516 176.300 0.049 0.000 1.088 126 D CA -0.497 53.459 54.000 -0.073 0.000 0.854 126 D CB 0.616 41.396 40.800 -0.034 0.000 1.076 126 D HN -0.001 nan 8.370 nan 0.000 0.533 127 N N 2.747 121.447 118.700 -0.001 0.000 2.372 127 N HA 0.237 4.977 4.740 -0.000 0.000 0.291 127 N C -1.812 173.656 175.510 -0.071 0.000 1.024 127 N CA -1.769 51.277 53.050 -0.007 0.000 0.873 127 N CB 1.995 40.423 38.487 -0.099 0.000 1.206 127 N HN 0.037 nan 8.380 nan 0.000 0.486 128 P HA -0.103 nan 4.420 nan 0.000 0.215 128 P C -0.049 177.189 177.300 -0.104 0.000 1.163 128 P CA 1.433 64.498 63.100 -0.057 0.000 0.894 128 P CB 0.324 31.986 31.700 -0.063 0.000 0.791 129 S N -0.424 115.169 115.700 -0.177 0.000 2.488 129 S HA 0.660 5.130 4.470 -0.000 0.000 0.310 129 S C -0.200 174.280 174.600 -0.199 0.000 1.093 129 S CA 0.102 58.202 58.200 -0.167 0.000 1.129 129 S CB -0.025 63.080 63.200 -0.159 0.000 0.989 129 S HN 0.384 nan 8.310 nan 0.000 0.479 130 A N 4.133 126.823 122.820 -0.217 0.000 2.492 130 A HA 0.437 4.757 4.320 -0.000 0.000 0.305 130 A C -3.328 174.044 177.584 -0.353 0.000 0.896 130 A CA -1.164 50.700 52.037 -0.289 0.000 0.550 130 A CB -0.204 18.655 19.000 -0.234 0.000 1.464 130 A HN 0.433 nan 8.150 nan 0.000 0.494 131 P HA 0.588 nan 4.420 nan 0.000 0.290 131 P C -2.903 174.163 177.300 -0.390 0.000 1.276 131 P CA -1.312 61.453 63.100 -0.559 0.000 0.808 131 P CB 0.770 31.924 31.700 -0.910 0.000 0.966 132 P HA 0.158 nan 4.420 nan 0.000 0.277 132 P C 0.771 177.885 177.300 -0.311 0.000 1.240 132 P CA -0.215 62.651 63.100 -0.390 0.000 0.798 132 P CB 0.423 31.791 31.700 -0.553 0.000 0.979 133 A N 1.695 124.390 122.820 -0.207 0.000 2.234 133 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 133 A C 1.343 178.862 177.584 -0.109 0.000 1.167 133 A CA 1.684 53.640 52.037 -0.136 0.000 0.698 133 A CB -1.223 17.686 19.000 -0.153 0.000 0.779 133 A HN 0.548 nan 8.150 nan 0.000 0.475 134 D N -1.615 118.691 120.400 -0.157 0.000 2.234 134 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 134 D C 1.406 177.718 176.300 0.021 0.000 0.962 134 D CA 0.839 54.822 54.000 -0.029 0.000 0.855 134 D CB -0.210 40.678 40.800 0.146 0.000 0.951 134 D HN 0.529 nan 8.370 nan 0.000 0.500 135 F N 1.547 121.327 119.950 -0.285 0.000 2.091 135 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 135 F C 1.737 177.514 175.800 -0.039 0.000 1.103 135 F CA 1.242 59.181 58.000 -0.103 0.000 1.228 135 F CB -0.124 38.782 39.000 -0.157 0.000 0.984 135 F HN -0.123 nan 8.300 nan 0.000 0.477 136 I N 0.968 121.564 120.570 0.043 0.000 2.053 136 I HA -0.373 3.797 4.170 -0.000 0.000 0.236 136 I C 2.699 178.705 176.117 -0.185 0.000 1.038 136 I CA 2.170 63.427 61.300 -0.071 0.000 1.304 136 I CB -1.570 36.439 38.000 0.015 0.000 1.023 136 I HN 0.275 nan 8.210 nan 0.000 0.395 137 R N 0.813 121.252 120.500 -0.103 0.000 2.070 137 R HA -0.167 4.173 4.340 -0.000 0.000 0.233 137 R C 2.408 178.640 176.300 -0.115 0.000 1.137 137 R CA 1.725 57.772 56.100 -0.087 0.000 0.945 137 R CB -0.229 30.047 30.300 -0.039 0.000 0.845 137 R HN 0.227 nan 8.270 nan 0.000 0.430 138 R N -0.291 120.151 120.500 -0.095 0.000 2.297 138 R HA 0.051 4.391 4.340 -0.000 0.000 0.197 138 R C 1.252 177.437 176.300 -0.191 0.000 0.943 138 R CA 0.300 56.344 56.100 -0.092 0.000 1.038 138 R CB 0.503 30.799 30.300 -0.008 0.000 0.957 138 R HN 0.146 nan 8.270 nan 0.000 0.484 139 V N -0.550 119.134 119.914 -0.383 0.000 3.029 139 V HA -0.018 4.102 4.120 -0.000 0.000 0.230 139 V C 1.528 177.253 176.094 -0.615 0.000 1.254 139 V CA 0.547 62.514 62.300 -0.554 0.000 1.276 139 V CB 0.351 31.729 31.823 -0.742 0.000 1.080 139 V HN 0.327 nan 8.190 nan 0.000 0.495 140 L N -0.621 120.099 121.223 -0.837 0.000 2.298 140 L HA 0.255 4.595 4.340 -0.000 0.000 0.209 140 L C 2.159 178.866 176.870 -0.272 0.000 1.084 140 L CA 1.394 55.943 54.840 -0.486 0.000 0.816 140 L CB -0.286 41.545 42.059 -0.380 0.000 0.967 140 L HN 0.306 nan 8.230 nan 0.000 0.460 141 E N 1.151 121.208 120.200 -0.240 0.000 2.164 141 E HA -0.220 4.130 4.350 -0.000 0.000 0.206 141 E C -0.654 175.858 176.600 -0.148 0.000 1.032 141 E CA 2.623 58.936 56.400 -0.144 0.000 0.832 141 E CB -0.966 28.666 29.700 -0.113 0.000 0.742 141 E HN 0.457 nan 8.360 nan 0.000 0.460 142 P HA -0.101 nan 4.420 nan 0.000 0.218 142 P C 0.982 178.208 177.300 -0.123 0.000 1.152 142 P CA 0.699 63.724 63.100 -0.125 0.000 0.826 142 P CB 0.133 31.765 31.700 -0.113 0.000 0.790 143 L N -1.412 119.729 121.223 -0.137 0.000 2.017 143 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 143 L C 2.165 178.959 176.870 -0.127 0.000 1.073 143 L CA 1.712 56.484 54.840 -0.113 0.000 0.745 143 L CB -1.961 40.028 42.059 -0.117 0.000 0.894 143 L HN -0.016 nan 8.230 nan 0.000 0.432 144 L N -0.019 121.110 121.223 -0.156 0.000 1.956 144 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 144 L C 2.732 179.426 176.870 -0.293 0.000 1.073 144 L CA 2.247 56.957 54.840 -0.217 0.000 0.762 144 L CB -1.584 40.357 42.059 -0.198 0.000 0.889 144 L HN 0.277 nan 8.230 nan 0.000 0.433 145 A N -0.935 121.708 122.820 -0.296 0.000 1.971 145 A HA -0.328 3.992 4.320 -0.000 0.000 0.222 145 A C 2.318 179.766 177.584 -0.226 0.000 1.182 145 A CA 2.414 54.233 52.037 -0.363 0.000 0.649 145 A CB -0.626 18.276 19.000 -0.163 0.000 0.818 145 A HN 0.508 nan 8.150 nan 0.000 0.458 146 K N -0.846 119.475 120.400 -0.132 0.000 2.155 146 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 146 K C 1.380 177.953 176.600 -0.045 0.000 1.052 146 K CA 1.142 57.392 56.287 -0.062 0.000 0.948 146 K CB -0.181 32.293 32.500 -0.043 0.000 0.728 146 K HN 0.558 nan 8.250 nan 0.000 0.448 147 I N 0.342 120.867 120.570 -0.076 0.000 3.564 147 I HA -0.021 4.149 4.170 -0.000 0.000 0.294 147 I C 0.985 177.134 176.117 0.053 0.000 1.289 147 I CA 0.452 61.746 61.300 -0.011 0.000 1.325 147 I CB -0.116 37.853 38.000 -0.052 0.000 1.039 147 I HN 0.412 nan 8.210 nan 0.000 0.474 148 G N 1.416 110.173 108.800 -0.071 0.000 2.175 148 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 148 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 148 G C 0.325 175.072 174.900 -0.255 0.000 0.982 148 G CA -0.444 44.632 45.100 -0.039 0.000 0.641 148 G HN 0.305 nan 8.290 nan 0.000 0.527 149 I N 1.126 121.373 120.570 -0.539 0.000 2.428 149 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 149 I C 0.066 175.638 176.117 -0.909 0.000 1.019 149 I CA -0.586 60.301 61.300 -0.689 0.000 1.351 149 I CB 0.917 38.391 38.000 -0.877 0.000 1.412 149 I HN 0.066 nan 8.210 nan 0.000 0.513 150 H N 4.695 123.641 119.070 -0.207 0.000 2.792 150 H HA 0.458 5.014 4.556 -0.000 0.000 0.298 150 H C -0.857 174.471 175.328 -0.000 0.000 1.042 150 H CA -0.408 55.588 56.048 -0.086 0.000 1.300 150 H CB 0.980 30.700 29.762 -0.071 0.000 1.431 150 H HN 0.483 nan 8.280 nan 0.000 0.496 151 Q N 1.719 121.542 119.800 0.038 0.000 2.394 151 Q HA 0.450 4.790 4.340 -0.000 0.000 0.273 151 Q C -0.923 175.105 176.000 0.046 0.000 1.089 151 Q CA -1.186 54.669 55.803 0.086 0.000 0.812 151 Q CB 2.787 31.597 28.738 0.121 0.000 1.353 151 Q HN 0.442 nan 8.270 nan 0.000 0.438 152 Q N 1.803 121.632 119.800 0.048 0.000 2.350 152 Q HA 0.314 4.654 4.340 -0.000 0.000 0.255 152 Q C -1.553 174.460 176.000 0.022 0.000 0.951 152 Q CA -0.179 55.640 55.803 0.027 0.000 0.751 152 Q CB 2.319 31.075 28.738 0.029 0.000 1.296 152 Q HN 0.638 nan 8.270 nan 0.000 0.453 153 T N 2.181 116.739 114.554 0.007 0.000 2.767 153 T HA 0.543 4.893 4.350 -0.000 0.000 0.284 153 T C -0.026 174.669 174.700 -0.010 0.000 0.973 153 T CA -0.350 61.749 62.100 -0.001 0.000 0.996 153 T CB 0.909 69.770 68.868 -0.012 0.000 0.927 153 T HN 0.332 nan 8.240 nan 0.000 0.456 154 T N 3.899 118.447 114.554 -0.010 0.000 2.779 154 T HA 0.415 4.766 4.350 -0.000 0.000 0.280 154 T C -0.197 174.479 174.700 -0.039 0.000 0.987 154 T CA -0.949 61.142 62.100 -0.014 0.000 0.966 154 T CB 0.961 69.828 68.868 -0.001 0.000 0.933 154 T HN 0.261 nan 8.240 nan 0.000 0.442 155 L N 4.192 125.380 121.223 -0.059 0.000 2.315 155 L HA 0.305 4.645 4.340 -0.000 0.000 0.283 155 L C 0.820 177.636 176.870 -0.090 0.000 1.089 155 L CA 0.116 54.874 54.840 -0.138 0.000 0.833 155 L CB 0.580 42.497 42.059 -0.237 0.000 1.170 155 L HN 0.808 nan 8.230 nan 0.000 0.442 156 L N 3.734 124.907 121.223 -0.084 0.000 2.470 156 L HA 0.225 4.565 4.340 -0.000 0.000 0.219 156 L C 0.885 177.751 176.870 -0.006 0.000 1.071 156 L CA 0.246 55.069 54.840 -0.028 0.000 0.850 156 L CB 0.210 42.259 42.059 -0.018 0.000 1.040 156 L HN 0.548 nan 8.230 nan 0.000 0.475 157 R N -0.683 119.791 120.500 -0.044 0.000 2.594 157 R HA 0.295 4.635 4.340 -0.000 0.000 0.265 157 R C -1.293 174.971 176.300 -0.061 0.000 1.070 157 R CA -0.595 55.517 56.100 0.019 0.000 0.909 157 R CB 1.647 31.958 30.300 0.017 0.000 1.243 157 R HN 0.045 nan 8.270 nan 0.000 0.455 158 H N 0.343 119.371 119.070 -0.070 0.000 2.472 158 H HA 0.388 4.944 4.556 0.000 0.000 0.335 158 H C 0.004 175.173 175.328 -0.265 0.000 1.136 158 H CA -0.340 55.560 56.048 -0.248 0.000 1.264 158 H CB 2.132 31.672 29.762 -0.369 0.000 1.486 158 H HN 0.744 nan 8.280 nan 0.000 0.517 159 G N 2.690 111.326 108.800 -0.273 0.000 2.675 159 G HA2 0.401 4.361 3.960 -0.000 0.000 0.297 159 G HA3 0.401 4.361 3.960 -0.000 0.000 0.297 159 G C -1.188 173.571 174.900 -0.235 0.000 1.399 159 G CA -0.438 44.577 45.100 -0.142 0.000 0.981 159 G HN 0.321 nan 8.290 nan 0.000 0.519 160 F N 1.773 121.761 119.950 0.064 0.000 2.411 160 F HA 0.303 4.830 4.527 0.000 0.000 0.355 160 F C 0.603 176.437 175.800 0.057 0.000 1.117 160 F CA -0.874 57.170 58.000 0.074 0.000 1.139 160 F CB 1.115 40.150 39.000 0.058 0.000 1.120 160 F HN 0.530 nan 8.300 nan 0.000 0.493 161 Y N 6.656 127.047 120.300 0.152 0.000 2.895 161 Y HA 0.001 4.551 4.550 -0.000 0.000 0.334 161 Y C -1.277 174.683 175.900 0.101 0.000 1.261 161 Y CA -1.093 57.057 58.100 0.084 0.000 1.560 161 Y CB 0.632 39.120 38.460 0.047 0.000 1.253 161 Y HN 0.384 nan 8.280 nan 0.000 0.582 162 P HA 0.153 nan 4.420 nan 0.000 0.266 162 P C 0.411 177.491 177.300 -0.367 0.000 1.381 162 P CA 0.823 63.416 63.100 -0.846 0.000 0.940 162 P CB 0.294 31.595 31.700 -0.666 0.000 1.435 163 A N 0.903 123.640 122.820 -0.139 0.000 1.845 163 A HA 0.316 4.636 4.320 -0.000 0.000 0.215 163 A C 1.377 178.928 177.584 -0.056 0.000 1.195 163 A CA 1.832 53.836 52.037 -0.054 0.000 0.616 163 A CB -1.477 17.550 19.000 0.046 0.000 0.832 163 A HN 0.445 nan 8.150 nan 0.000 0.443 164 G N -4.074 104.703 108.800 -0.039 0.000 2.582 164 G HA2 0.389 4.349 3.960 -0.000 0.000 0.222 164 G HA3 0.389 4.349 3.960 -0.000 0.000 0.222 164 G C 1.065 175.960 174.900 -0.008 0.000 1.311 164 G CA 0.659 45.739 45.100 -0.034 0.000 0.915 164 G HN 2.170 nan 8.290 nan 0.000 0.528 165 G N -1.750 107.045 108.800 -0.009 0.000 2.225 165 G HA2 0.270 4.230 3.960 -0.000 0.000 0.254 165 G HA3 0.270 4.230 3.960 -0.000 0.000 0.254 165 G C 1.669 176.565 174.900 -0.006 0.000 0.988 165 G CA 1.203 46.305 45.100 0.003 0.000 0.625 165 G HN 2.470 nan 8.290 nan 0.000 0.527 166 G N -0.977 107.802 108.800 -0.034 0.000 2.569 166 G HA2 0.583 4.543 3.960 -0.000 0.000 0.249 166 G HA3 0.583 4.543 3.960 -0.000 0.000 0.249 166 G C -0.586 174.279 174.900 -0.057 0.000 1.216 166 G CA 0.353 45.412 45.100 -0.068 0.000 0.845 166 G HN 1.094 nan 8.290 nan 0.000 0.568 167 V N 1.238 121.110 119.914 -0.071 0.000 2.567 167 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 167 V C -0.617 175.433 176.094 -0.072 0.000 1.047 167 V CA -0.489 61.782 62.300 -0.048 0.000 0.880 167 V CB 1.896 33.704 31.823 -0.025 0.000 1.009 167 V HN 0.589 nan 8.190 nan 0.000 0.429 168 V N 3.989 123.868 119.914 -0.059 0.000 2.604 168 V HA 0.941 5.061 4.120 -0.000 0.000 0.305 168 V C 0.005 176.089 176.094 -0.018 0.000 1.043 168 V CA -0.442 61.821 62.300 -0.062 0.000 0.888 168 V CB 2.012 33.787 31.823 -0.080 0.000 0.995 168 V HN 0.977 nan 8.190 nan 0.000 0.429 169 A N 2.710 125.524 122.820 -0.011 0.000 2.381 169 A HA 0.803 5.123 4.320 -0.000 0.000 0.299 169 A C -0.391 177.205 177.584 0.020 0.000 1.049 169 A CA -0.461 51.586 52.037 0.016 0.000 0.715 169 A CB 1.655 20.665 19.000 0.016 0.000 1.222 169 A HN 0.674 nan 8.150 nan 0.000 0.428 170 T N 1.973 116.550 114.554 0.038 0.000 2.823 170 T HA 0.485 4.835 4.350 -0.000 0.000 0.279 170 T C -0.626 174.110 174.700 0.061 0.000 0.998 170 T CA -0.332 61.794 62.100 0.042 0.000 0.994 170 T CB 1.222 70.114 68.868 0.039 0.000 0.960 170 T HN 0.578 nan 8.240 nan 0.000 0.448 171 E N 2.610 122.845 120.200 0.059 0.000 2.156 171 E HA 0.514 4.864 4.350 -0.000 0.000 0.279 171 E C -0.446 176.208 176.600 0.090 0.000 0.965 171 E CA -0.411 56.029 56.400 0.067 0.000 0.789 171 E CB 1.639 31.369 29.700 0.051 0.000 1.098 171 E HN 0.470 nan 8.360 nan 0.000 0.397 172 V N 0.246 120.226 119.914 0.109 0.000 3.046 172 V HA 0.762 4.882 4.120 -0.000 0.000 0.316 172 V C 0.003 176.175 176.094 0.130 0.000 1.104 172 V CA -0.926 61.462 62.300 0.147 0.000 1.006 172 V CB 2.167 34.095 31.823 0.175 0.000 1.058 172 V HN 0.510 nan 8.190 nan 0.000 0.440 173 S N 1.652 117.439 115.700 0.145 0.000 2.668 173 S HA 0.565 5.035 4.470 -0.000 0.000 0.277 173 S C -2.945 171.726 174.600 0.118 0.000 1.170 173 S CA -0.821 57.442 58.200 0.106 0.000 0.994 173 S CB 1.868 65.109 63.200 0.069 0.000 1.051 173 S HN 0.725 nan 8.310 nan 0.000 0.484 174 P HA 0.001 nan 4.420 nan 0.000 0.260 174 P C -0.571 176.770 177.300 0.067 0.000 1.172 174 P CA -0.118 63.061 63.100 0.132 0.000 0.760 174 P CB 0.184 31.960 31.700 0.127 0.000 0.773 175 V N 3.542 123.476 119.914 0.033 0.000 2.493 175 V HA 0.021 4.141 4.120 -0.000 0.000 0.292 175 V C 1.528 177.523 176.094 -0.166 0.000 1.016 175 V CA 0.924 63.132 62.300 -0.154 0.000 1.097 175 V CB -0.198 31.361 31.823 -0.440 0.000 0.947 175 V HN 0.710 nan 8.190 nan 0.000 0.479 176 A N 4.373 127.095 122.820 -0.164 0.000 1.823 176 A HA 0.142 4.462 4.320 -0.000 0.000 0.214 176 A C 1.279 178.747 177.584 -0.193 0.000 1.225 176 A CA 1.381 53.337 52.037 -0.134 0.000 0.604 176 A CB -0.103 18.833 19.000 -0.108 0.000 0.878 176 A HN 0.786 nan 8.150 nan 0.000 0.450 177 S N -2.007 113.557 115.700 -0.226 0.000 2.548 177 S HA 0.647 5.117 4.470 -0.000 0.000 0.286 177 S C -1.395 173.044 174.600 -0.269 0.000 1.098 177 S CA -0.725 57.356 58.200 -0.199 0.000 0.930 177 S CB 0.585 63.744 63.200 -0.068 0.000 1.070 177 S HN 0.150 nan 8.310 nan 0.000 0.480 178 F N 3.164 123.128 119.950 0.024 0.000 2.379 178 F HA 0.566 5.093 4.527 -0.000 0.000 0.332 178 F C 0.716 176.514 175.800 -0.004 0.000 1.096 178 F CA -0.524 57.477 58.000 0.001 0.000 1.105 178 F CB 1.257 40.264 39.000 0.013 0.000 1.189 178 F HN 0.524 nan 8.300 nan 0.000 0.515 179 N N -0.387 118.456 118.700 0.238 0.000 2.381 179 N HA 0.463 5.203 4.740 -0.000 0.000 0.294 179 N C -1.159 174.401 175.510 0.083 0.000 1.216 179 N CA -0.772 52.347 53.050 0.116 0.000 0.803 179 N CB 1.418 39.947 38.487 0.070 0.000 1.372 179 N HN 0.307 nan 8.380 nan 0.000 0.500 180 T N 1.124 115.707 114.554 0.048 0.000 2.743 180 T HA 0.278 4.628 4.350 -0.000 0.000 0.292 180 T C -0.106 174.611 174.700 0.028 0.000 0.972 180 T CA -0.543 61.573 62.100 0.027 0.000 0.967 180 T CB 0.319 69.197 68.868 0.016 0.000 0.926 180 T HN 0.166 nan 8.240 nan 0.000 0.459 181 L N 4.124 125.368 121.223 0.034 0.000 2.290 181 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 181 L C -0.344 176.562 176.870 0.060 0.000 1.078 181 L CA -0.251 54.615 54.840 0.043 0.000 0.815 181 L CB 1.114 43.202 42.059 0.049 0.000 1.162 181 L HN 0.728 nan 8.230 nan 0.000 0.435 182 Q N 4.931 124.761 119.800 0.051 0.000 2.558 182 Q HA 0.480 4.820 4.340 -0.000 0.000 0.252 182 Q C -1.273 174.764 176.000 0.061 0.000 1.015 182 Q CA -0.210 55.624 55.803 0.052 0.000 0.720 182 Q CB 1.381 30.136 28.738 0.029 0.000 1.215 182 Q HN 0.642 nan 8.270 nan 0.000 0.500 183 L N 0.609 121.891 121.223 0.098 0.000 2.352 183 L HA 0.845 5.185 4.340 -0.000 0.000 0.269 183 L C 0.688 177.616 176.870 0.096 0.000 1.034 183 L CA -0.447 54.455 54.840 0.104 0.000 0.806 183 L CB 1.636 43.785 42.059 0.151 0.000 1.244 183 L HN 0.767 nan 8.230 nan 0.000 0.447 184 G N 0.114 108.959 108.800 0.075 0.000 3.364 184 G HA2 0.077 4.037 3.960 -0.000 0.000 0.137 184 G HA3 0.077 4.037 3.960 -0.000 0.000 0.137 184 G C -0.605 174.317 174.900 0.036 0.000 1.298 184 G CA -0.315 44.817 45.100 0.053 0.000 1.341 184 G HN 0.447 nan 8.290 nan 0.000 0.718 185 E N 1.270 121.480 120.200 0.017 0.000 2.360 185 E HA 0.212 4.562 4.350 -0.000 0.000 0.269 185 E C 0.797 177.398 176.600 0.001 0.000 1.022 185 E CA -0.447 55.953 56.400 -0.001 0.000 0.887 185 E CB 2.292 31.989 29.700 -0.004 0.000 0.990 185 E HN 0.474 nan 8.360 nan 0.000 0.426 186 R N 1.638 122.123 120.500 -0.025 0.000 2.148 186 R HA -0.069 4.271 4.340 -0.000 0.000 0.227 186 R C 0.777 177.077 176.300 -0.001 0.000 1.103 186 R CA 1.136 57.227 56.100 -0.016 0.000 0.983 186 R CB -0.058 30.184 30.300 -0.097 0.000 0.874 186 R HN 0.804 nan 8.270 nan 0.000 0.451 187 G N 0.260 109.053 108.800 -0.011 0.000 2.728 187 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.294 187 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.294 187 G C -1.188 173.708 174.900 -0.006 0.000 1.342 187 G CA -0.468 44.630 45.100 -0.003 0.000 0.866 187 G HN 0.354 nan 8.290 nan 0.000 0.534 188 N N 0.202 118.903 118.700 0.000 0.000 2.529 188 N HA 0.376 5.116 4.740 -0.000 0.000 0.278 188 N C 1.039 176.554 175.510 0.007 0.000 1.146 188 N CA -0.422 52.630 53.050 0.003 0.000 0.980 188 N CB 0.743 39.234 38.487 0.007 0.000 1.124 188 N HN 0.522 nan 8.380 nan 0.000 0.458 189 I N 1.498 122.075 120.570 0.011 0.000 2.752 189 I HA -0.082 4.088 4.170 -0.000 0.000 0.287 189 I C 1.492 177.609 176.117 0.000 0.000 1.188 189 I CA 0.128 61.436 61.300 0.013 0.000 1.427 189 I CB 0.621 38.633 38.000 0.020 0.000 1.365 189 I HN 0.268 nan 8.210 nan 0.000 0.585 190 V N 4.566 124.466 119.914 -0.024 0.000 3.212 190 V HA 0.035 4.155 4.120 -0.000 0.000 0.244 190 V C 0.385 176.389 176.094 -0.150 0.000 1.151 190 V CA 0.876 63.142 62.300 -0.057 0.000 1.119 190 V CB 0.422 32.212 31.823 -0.054 0.000 0.838 190 V HN 1.016 nan 8.190 nan 0.000 0.470 194 G N 0.756 109.576 108.800 0.033 0.000 2.417 194 G HA2 0.626 4.586 3.960 -0.000 0.000 0.334 194 G HA3 0.626 4.586 3.960 -0.000 0.000 0.334 194 G C -1.200 173.708 174.900 0.013 0.000 1.150 194 G CA -0.162 44.952 45.100 0.024 0.000 0.923 194 G HN 0.453 nan 8.290 nan 0.000 0.485 195 E N 0.244 120.438 120.200 -0.011 0.000 2.335 195 E HA 0.453 4.803 4.350 -0.000 0.000 0.280 195 E C -1.743 174.855 176.600 -0.003 0.000 0.918 195 E CA -0.483 55.908 56.400 -0.015 0.000 0.765 195 E CB 2.723 32.355 29.700 -0.113 0.000 1.218 195 E HN 0.283 nan 8.360 nan 0.000 0.425 196 V N 4.230 124.169 119.914 0.041 0.000 2.769 196 V HA 0.529 4.649 4.120 -0.000 0.000 0.312 196 V C -0.287 175.843 176.094 0.059 0.000 1.061 196 V CA -0.805 61.521 62.300 0.043 0.000 0.931 196 V CB 1.961 33.808 31.823 0.041 0.000 1.010 196 V HN 0.632 nan 8.190 nan 0.000 0.433 197 L N 4.885 126.137 121.223 0.048 0.000 2.343 197 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 197 L C -1.256 175.606 176.870 -0.013 0.000 0.996 197 L CA -0.379 54.492 54.840 0.052 0.000 0.831 197 L CB 1.486 43.587 42.059 0.069 0.000 1.232 197 L HN 0.502 nan 8.230 nan 0.000 0.413 198 L N 4.032 125.235 121.223 -0.033 0.000 2.329 198 L HA 0.849 5.189 4.340 -0.000 0.000 0.279 198 L C -0.195 176.599 176.870 -0.127 0.000 1.014 198 L CA -0.558 54.215 54.840 -0.111 0.000 0.814 198 L CB 1.921 43.929 42.059 -0.085 0.000 1.257 198 L HN 0.618 nan 8.230 nan 0.000 0.424 199 A N 1.562 124.242 122.820 -0.233 0.000 2.499 199 A HA 0.629 4.949 4.320 -0.000 0.000 0.280 199 A C 0.493 177.962 177.584 -0.192 0.000 1.135 199 A CA 0.101 52.034 52.037 -0.173 0.000 0.744 199 A CB 1.077 19.988 19.000 -0.150 0.000 1.213 199 A HN 1.063 nan 8.150 nan 0.000 0.434 200 G N 0.692 109.424 108.800 -0.114 0.000 2.153 200 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.252 200 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.252 200 G C 0.024 174.854 174.900 -0.116 0.000 0.994 200 G CA 0.471 45.512 45.100 -0.098 0.000 0.698 200 G HN 1.598 nan 8.290 nan 0.000 0.521 201 V N 1.487 121.319 119.914 -0.138 0.000 2.709 201 V HA 0.625 4.745 4.120 -0.000 0.000 0.308 201 V C -1.699 174.294 176.094 -0.169 0.000 1.062 201 V CA -1.586 60.621 62.300 -0.155 0.000 0.901 201 V CB 2.337 34.055 31.823 -0.174 0.000 1.003 201 V HN 0.194 nan 8.190 nan 0.000 0.425 202 P HA 0.167 nan 4.420 nan 0.000 0.269 202 P C 0.123 177.242 177.300 -0.301 0.000 1.209 202 P CA -0.342 62.583 63.100 -0.292 0.000 0.776 202 P CB 0.986 32.431 31.700 -0.425 0.000 0.876 203 R N 1.167 121.575 120.500 -0.152 0.000 2.362 203 R HA -0.120 4.220 4.340 -0.000 0.000 0.204 203 R C 1.187 177.471 176.300 -0.026 0.000 1.088 203 R CA 0.596 56.652 56.100 -0.074 0.000 1.121 203 R CB -0.522 29.765 30.300 -0.022 0.000 0.954 203 R HN 0.657 nan 8.270 nan 0.000 0.478 204 H N -4.676 114.391 119.070 -0.005 0.000 2.654 204 H HA 0.123 4.679 4.556 -0.000 0.000 0.264 204 H C 1.447 176.774 175.328 -0.002 0.000 0.954 204 H CA -0.024 56.022 56.048 -0.003 0.000 1.199 204 H CB 0.032 29.792 29.762 -0.004 0.000 1.446 204 H HN -0.084 nan 8.280 nan 0.000 0.516 205 V N 0.734 120.581 119.914 -0.110 0.000 2.446 205 V HA 0.019 4.139 4.120 -0.000 0.000 0.244 205 V C 2.716 178.806 176.094 -0.007 0.000 1.039 205 V CA 1.276 63.556 62.300 -0.033 0.000 1.045 205 V CB -0.784 30.967 31.823 -0.120 0.000 0.681 205 V HN 0.657 nan 8.190 nan 0.000 0.459 206 A N 0.380 123.183 122.820 -0.027 0.000 1.845 206 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 206 A C 2.141 179.740 177.584 0.025 0.000 1.195 206 A CA 2.021 54.059 52.037 0.002 0.000 0.616 206 A CB -0.611 18.390 19.000 0.000 0.000 0.832 206 A HN 0.588 nan 8.150 nan 0.000 0.443 207 E N -0.722 119.498 120.200 0.033 0.000 2.130 207 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 207 E C 2.343 178.969 176.600 0.043 0.000 0.998 207 E CA 1.278 57.703 56.400 0.041 0.000 0.806 207 E CB -0.195 29.535 29.700 0.049 0.000 0.738 207 E HN 0.482 nan 8.360 nan 0.000 0.459 208 R N 0.600 121.132 120.500 0.053 0.000 2.075 208 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 208 R C 2.142 178.464 176.300 0.037 0.000 1.126 208 R CA 1.177 57.306 56.100 0.048 0.000 0.963 208 R CB -0.002 30.338 30.300 0.066 0.000 0.858 208 R HN 0.207 nan 8.270 nan 0.000 0.435 209 E N 0.148 120.370 120.200 0.037 0.000 2.072 209 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 209 E C 1.979 178.604 176.600 0.041 0.000 0.985 209 E CA 0.751 57.173 56.400 0.037 0.000 0.801 209 E CB 0.104 29.825 29.700 0.035 0.000 0.750 209 E HN 0.167 nan 8.360 nan 0.000 0.452 210 I N 1.332 121.927 120.570 0.042 0.000 2.076 210 I HA -0.294 3.876 4.170 -0.000 0.000 0.237 210 I C 2.579 178.722 176.117 0.042 0.000 1.059 210 I CA 1.430 62.758 61.300 0.047 0.000 1.317 210 I CB -1.616 36.411 38.000 0.045 0.000 1.037 210 I HN 0.064 nan 8.210 nan 0.000 0.398 211 A N 0.737 123.576 122.820 0.032 0.000 1.909 211 A HA -0.334 3.986 4.320 -0.000 0.000 0.221 211 A C 2.427 180.016 177.584 0.008 0.000 1.223 211 A CA 3.357 55.406 52.037 0.019 0.000 0.658 211 A CB -1.474 17.535 19.000 0.016 0.000 0.831 211 A HN 0.506 nan 8.150 nan 0.000 0.462 212 T N 0.501 115.061 114.554 0.008 0.000 2.665 212 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 212 T C 1.814 176.502 174.700 -0.019 0.000 1.035 212 T CA 1.643 63.738 62.100 -0.008 0.000 1.151 212 T CB -0.506 68.365 68.868 0.005 0.000 0.862 212 T HN 0.406 nan 8.240 nan 0.000 0.438 213 L N 0.827 122.070 121.223 0.034 0.000 1.994 213 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 213 L C 3.122 180.021 176.870 0.048 0.000 1.071 213 L CA 1.478 56.376 54.840 0.097 0.000 0.745 213 L CB -0.904 41.250 42.059 0.158 0.000 0.892 213 L HN 0.260 nan 8.230 nan 0.000 0.431 214 A N 0.455 123.304 122.820 0.048 0.000 2.076 214 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 214 A C 2.341 179.903 177.584 -0.038 0.000 1.160 214 A CA 1.564 53.620 52.037 0.032 0.000 0.653 214 A CB -1.165 17.855 19.000 0.032 0.000 0.801 214 A HN 0.513 nan 8.150 nan 0.000 0.455 215 G N -0.524 108.231 108.800 -0.075 0.000 2.442 215 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 215 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 215 G C 1.511 176.292 174.900 -0.198 0.000 1.141 215 G CA 1.561 46.593 45.100 -0.112 0.000 0.763 215 G HN 0.773 nan 8.290 nan 0.000 0.554 216 S N -1.254 114.213 115.700 -0.388 0.000 2.632 216 S HA 0.471 4.941 4.470 -0.000 0.000 0.237 216 S C -0.197 173.951 174.600 -0.753 0.000 1.037 216 S CA -0.578 57.267 58.200 -0.592 0.000 1.009 216 S CB 0.472 63.203 63.200 -0.781 0.000 0.974 216 S HN 0.054 nan 8.310 nan 0.000 0.544 217 F N 1.980 121.939 119.950 0.015 0.000 2.563 217 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 217 F C 0.156 175.975 175.800 0.031 0.000 1.076 217 F CA -1.733 56.282 58.000 0.024 0.000 0.921 217 F CB 1.618 40.635 39.000 0.027 0.000 1.209 217 F HN -0.210 nan 8.300 nan 0.000 0.462 218 S N 3.597 119.459 115.700 0.270 0.000 2.642 218 S HA 0.461 4.931 4.470 -0.000 0.000 0.309 218 S C -0.197 174.517 174.600 0.190 0.000 1.125 218 S CA -0.558 57.742 58.200 0.166 0.000 1.055 218 S CB -0.500 62.778 63.200 0.129 0.000 1.157 218 S HN 0.328 nan 8.310 nan 0.000 0.513 219 L N 3.134 124.457 121.223 0.166 0.000 2.349 219 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 219 L C 1.639 178.606 176.870 0.161 0.000 1.115 219 L CA -0.502 54.437 54.840 0.165 0.000 0.820 219 L CB 0.411 42.551 42.059 0.136 0.000 1.135 219 L HN 0.690 nan 8.230 nan 0.000 0.445 220 H N 1.202 120.298 119.070 0.042 0.000 2.535 220 H HA 0.197 4.753 4.556 0.000 0.000 0.273 220 H C -0.037 175.310 175.328 0.032 0.000 0.983 220 H CA 0.517 56.585 56.048 0.034 0.000 1.238 220 H CB 0.933 30.711 29.762 0.026 0.000 1.412 220 H HN 0.615 nan 8.280 nan 0.000 0.562 221 E N 0.240 120.533 120.200 0.155 0.000 2.363 221 E HA 0.175 4.525 4.350 -0.000 0.000 0.281 221 E C -1.381 175.270 176.600 0.086 0.000 0.953 221 E CA -0.402 56.059 56.400 0.102 0.000 0.778 221 E CB 2.250 32.012 29.700 0.103 0.000 1.220 221 E HN 0.146 nan 8.360 nan 0.000 0.431 222 Q N 2.345 122.188 119.800 0.072 0.000 2.339 222 Q HA 0.415 4.755 4.340 -0.000 0.000 0.268 222 Q C -1.355 174.691 176.000 0.077 0.000 1.027 222 Q CA -0.531 55.313 55.803 0.070 0.000 0.759 222 Q CB 1.638 30.411 28.738 0.058 0.000 1.244 222 Q HN 0.395 nan 8.270 nan 0.000 0.464 223 N N 2.459 121.218 118.700 0.099 0.000 2.314 223 N HA 0.647 5.387 4.740 -0.000 0.000 0.304 223 N C -1.265 174.353 175.510 0.181 0.000 1.073 223 N CA -0.624 52.516 53.050 0.150 0.000 0.822 223 N CB 1.883 40.515 38.487 0.242 0.000 1.280 223 N HN 0.296 nan 8.380 nan 0.000 0.489 224 I N 1.464 122.135 120.570 0.168 0.000 2.406 224 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 224 I C -0.888 175.331 176.117 0.170 0.000 0.999 224 I CA -0.436 60.953 61.300 0.149 0.000 1.124 224 I CB 1.142 39.177 38.000 0.059 0.000 1.289 224 I HN 0.494 nan 8.210 nan 0.000 0.441 225 H N 4.087 123.161 119.070 0.007 0.000 2.539 225 H HA 0.490 5.046 4.556 -0.000 0.000 0.332 225 H C -0.884 174.440 175.328 -0.007 0.000 1.031 225 H CA -0.765 55.289 56.048 0.009 0.000 1.206 225 H CB 1.113 30.888 29.762 0.022 0.000 1.446 225 H HN 0.401 nan 8.280 nan 0.000 0.496 226 N N 2.747 121.474 118.700 0.046 0.000 2.408 226 N HA 0.425 5.165 4.740 -0.000 0.000 0.280 226 N C -1.088 174.438 175.510 0.026 0.000 1.002 226 N CA -0.462 52.599 53.050 0.017 0.000 0.907 226 N CB 1.223 39.704 38.487 -0.011 0.000 1.161 226 N HN 0.361 nan 8.380 nan 0.000 0.488 227 L N 2.994 124.231 121.223 0.024 0.000 2.342 227 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 227 L C -2.078 174.812 176.870 0.032 0.000 1.008 227 L CA -2.190 52.677 54.840 0.045 0.000 0.818 227 L CB 1.920 44.017 42.059 0.063 0.000 1.296 227 L HN 0.307 nan 8.230 nan 0.000 0.427 228 P HA 0.045 nan 4.420 nan 0.000 0.266 228 P C 0.054 177.372 177.300 0.031 0.000 1.193 228 P CA 0.075 63.195 63.100 0.034 0.000 0.770 228 P CB 0.482 32.210 31.700 0.046 0.000 0.836 229 R N 1.502 122.010 120.500 0.013 0.000 2.193 229 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 229 R C 1.359 177.673 176.300 0.023 0.000 1.110 229 R CA 1.096 57.197 56.100 0.002 0.000 0.988 229 R CB -0.459 29.838 30.300 -0.005 0.000 0.871 229 R HN 0.533 nan 8.270 nan 0.000 0.458 230 D N 1.153 121.574 120.400 0.036 0.000 2.149 230 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 230 D C 1.327 177.672 176.300 0.075 0.000 1.001 230 D CA 1.378 55.405 54.000 0.046 0.000 0.849 230 D CB -0.069 40.759 40.800 0.047 0.000 0.939 230 D HN 0.197 nan 8.370 nan 0.000 0.449 231 Q N -0.046 119.819 119.800 0.108 0.000 2.518 231 Q HA 0.225 4.565 4.340 -0.000 0.000 0.217 231 Q C 0.664 176.804 176.000 0.233 0.000 0.974 231 Q CA 0.353 56.278 55.803 0.203 0.000 0.971 231 Q CB -0.215 28.694 28.738 0.284 0.000 0.988 231 Q HN 0.323 nan 8.270 nan 0.000 0.536 232 G N 1.114 109.978 108.800 0.107 0.000 2.806 232 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.236 232 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.236 232 G C -2.668 172.206 174.900 -0.044 0.000 1.387 232 G CA -0.568 44.568 45.100 0.059 0.000 0.884 232 G HN 0.222 nan 8.290 nan 0.000 0.560 233 P HA 0.522 nan 4.420 nan 0.000 0.282 233 P C 0.276 177.346 177.300 -0.383 0.000 1.274 233 P CA 0.929 63.917 63.100 -0.186 0.000 0.770 233 P CB 1.192 32.831 31.700 -0.102 0.000 0.867 234 G N 2.192 110.581 108.800 -0.685 0.000 2.698 234 G HA2 0.520 4.480 3.960 -0.000 0.000 0.293 234 G HA3 0.520 4.480 3.960 -0.000 0.000 0.293 234 G C -1.854 172.606 174.900 -0.733 0.000 1.437 234 G CA -0.643 43.752 45.100 -1.175 0.000 0.852 234 G HN 0.625 nan 8.290 nan 0.000 0.499 235 N N -0.810 117.638 118.700 -0.419 0.000 2.493 235 N HA 0.603 5.343 4.740 -0.000 0.000 0.279 235 N C -1.426 174.097 175.510 0.022 0.000 1.082 235 N CA -0.365 52.592 53.050 -0.154 0.000 0.963 235 N CB 2.255 40.675 38.487 -0.111 0.000 1.627 235 N HN 0.457 nan 8.380 nan 0.000 0.499 236 T N 1.835 116.449 114.554 0.100 0.000 2.921 236 T HA 0.547 4.896 4.350 -0.000 0.000 0.297 236 T C -1.480 173.299 174.700 0.132 0.000 1.013 236 T CA -0.560 61.648 62.100 0.180 0.000 0.990 236 T CB 1.431 70.474 68.868 0.291 0.000 1.023 236 T HN 0.422 nan 8.240 nan 0.000 0.447 237 V N 3.286 123.275 119.914 0.124 0.000 2.604 237 V HA 0.930 5.050 4.120 -0.000 0.000 0.305 237 V C -0.982 175.143 176.094 0.051 0.000 1.043 237 V CA -0.351 61.993 62.300 0.074 0.000 0.888 237 V CB 1.812 33.669 31.823 0.057 0.000 0.995 237 V HN 1.048 nan 8.190 nan 0.000 0.429 238 S N 6.637 122.310 115.700 -0.044 0.000 2.549 238 S HA 0.780 5.250 4.470 -0.000 0.000 0.280 238 S C -1.054 173.447 174.600 -0.165 0.000 1.109 238 S CA -0.725 57.345 58.200 -0.216 0.000 0.905 238 S CB 1.828 64.690 63.200 -0.563 0.000 1.081 238 S HN 1.080 nan 8.310 nan 0.000 0.477 239 L N 1.597 122.727 121.223 -0.156 0.000 2.385 239 L HA 0.613 4.953 4.340 -0.000 0.000 0.273 239 L C -0.680 176.131 176.870 -0.099 0.000 0.990 239 L CA -0.333 54.454 54.840 -0.088 0.000 0.821 239 L CB 1.702 43.734 42.059 -0.045 0.000 1.279 239 L HN 0.974 nan 8.230 nan 0.000 0.412 240 E N 3.901 124.033 120.200 -0.114 0.000 2.179 240 E HA 0.479 4.829 4.350 -0.000 0.000 0.275 240 E C -1.690 174.873 176.600 -0.061 0.000 0.945 240 E CA -0.727 55.604 56.400 -0.116 0.000 0.792 240 E CB 1.988 31.609 29.700 -0.132 0.000 1.125 240 E HN 0.441 nan 8.360 nan 0.000 0.397 241 V N 4.910 124.811 119.914 -0.021 0.000 2.276 241 V HA 0.134 4.254 4.120 -0.000 0.000 0.268 241 V C -0.176 175.941 176.094 0.039 0.000 1.032 241 V CA -0.630 61.692 62.300 0.036 0.000 0.810 241 V CB 0.787 32.717 31.823 0.179 0.000 1.060 241 V HN 0.762 nan 8.190 nan 0.000 0.446 242 E N 3.452 123.644 120.200 -0.013 0.000 1.858 242 E HA 0.253 4.603 4.350 -0.000 0.000 0.267 242 E C 0.256 176.858 176.600 0.002 0.000 1.215 242 E CA -0.195 56.193 56.400 -0.021 0.000 0.952 242 E CB 0.369 30.034 29.700 -0.058 0.000 1.058 242 E HN 0.716 nan 8.360 nan 0.000 0.407 243 S N 3.174 118.901 115.700 0.045 0.000 2.671 243 S HA 0.127 4.597 4.470 -0.000 0.000 0.272 243 S C 0.976 175.588 174.600 0.020 0.000 1.174 243 S CA -0.867 57.360 58.200 0.044 0.000 1.004 243 S CB 1.051 64.300 63.200 0.082 0.000 1.077 243 S HN 0.593 nan 8.310 nan 0.000 0.553 244 E N 0.955 121.164 120.200 0.015 0.000 2.015 244 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 244 E C 1.308 177.914 176.600 0.010 0.000 0.991 244 E CA 0.988 57.392 56.400 0.007 0.000 0.802 244 E CB -0.172 29.531 29.700 0.006 0.000 0.759 244 E HN 0.448 nan 8.360 nan 0.000 0.447 245 N N 0.016 118.727 118.700 0.018 0.000 2.494 245 N HA 0.079 4.819 4.740 -0.000 0.000 0.182 245 N C 0.525 176.049 175.510 0.025 0.000 1.076 245 N CA 0.543 53.605 53.050 0.020 0.000 0.908 245 N CB 0.973 39.475 38.487 0.024 0.000 0.967 245 N HN 0.176 nan 8.380 nan 0.000 0.449 246 I N -1.089 119.503 120.570 0.035 0.000 3.093 246 I HA 0.176 4.346 4.170 -0.000 0.000 0.308 246 I C -1.370 174.766 176.117 0.031 0.000 1.303 246 I CA -0.421 60.901 61.300 0.035 0.000 0.975 246 I CB 2.492 40.536 38.000 0.074 0.000 1.286 246 I HN -0.297 nan 8.210 nan 0.000 0.459 247 T N 4.105 118.653 114.554 -0.011 0.000 2.847 247 T HA 0.402 4.752 4.350 -0.000 0.000 0.291 247 T C -0.812 173.824 174.700 -0.106 0.000 0.998 247 T CA -0.418 61.657 62.100 -0.043 0.000 0.967 247 T CB 1.191 70.017 68.868 -0.071 0.000 0.954 247 T HN 0.410 nan 8.240 nan 0.000 0.441 248 E N 2.083 122.195 120.200 -0.147 0.000 2.264 248 E HA 0.632 4.982 4.350 -0.000 0.000 0.260 248 E C -0.437 175.891 176.600 -0.455 0.000 0.961 248 E CA -0.856 55.311 56.400 -0.388 0.000 0.834 248 E CB 2.417 31.719 29.700 -0.663 0.000 1.230 248 E HN 0.471 nan 8.360 nan 0.000 0.412 249 R N 1.525 121.599 120.500 -0.711 0.000 2.522 249 R HA 0.329 4.669 4.340 -0.000 0.000 0.273 249 R C -1.697 174.130 176.300 -0.787 0.000 1.133 249 R CA -0.356 55.396 56.100 -0.580 0.000 0.969 249 R CB 0.546 30.597 30.300 -0.416 0.000 1.235 249 R HN 0.264 nan 8.270 nan 0.000 0.433 250 F N 4.022 123.760 119.950 -0.353 0.000 2.507 250 F HA 0.641 5.168 4.527 -0.000 0.000 0.327 250 F C -0.466 175.134 175.800 -0.333 0.000 1.068 250 F CA -0.597 57.305 58.000 -0.163 0.000 0.965 250 F CB 1.357 40.282 39.000 -0.125 0.000 1.192 250 F HN 0.272 nan 8.300 nan 0.000 0.476 251 F N 0.295 120.323 119.950 0.130 0.000 2.603 251 F HA 0.802 5.329 4.527 0.000 0.000 0.317 251 F C -0.835 174.998 175.800 0.055 0.000 1.066 251 F CA -1.378 56.666 58.000 0.073 0.000 0.941 251 F CB 1.991 41.013 39.000 0.036 0.000 1.291 251 F HN 0.051 nan 8.300 nan 0.000 0.472 252 V N 2.197 122.262 119.914 0.251 0.000 2.653 252 V HA 0.280 4.400 4.120 -0.000 0.000 0.298 252 V C -1.023 175.154 176.094 0.139 0.000 1.097 252 V CA -0.786 61.602 62.300 0.146 0.000 0.908 252 V CB 1.836 33.720 31.823 0.102 0.000 1.024 252 V HN 0.560 nan 8.190 nan 0.000 0.435 253 V N 4.013 123.996 119.914 0.115 0.000 2.455 253 V HA 0.471 4.591 4.120 -0.000 0.000 0.273 253 V C 1.247 177.395 176.094 0.089 0.000 1.045 253 V CA 0.218 62.593 62.300 0.124 0.000 0.976 253 V CB 1.436 33.331 31.823 0.120 0.000 0.993 253 V HN 0.995 nan 8.190 nan 0.000 0.475 254 G N 4.245 113.093 108.800 0.080 0.000 2.380 254 G HA2 0.217 4.177 3.960 -0.000 0.000 0.242 254 G HA3 0.217 4.177 3.960 -0.000 0.000 0.242 254 G C -0.050 174.880 174.900 0.050 0.000 1.298 254 G CA -0.184 44.944 45.100 0.047 0.000 0.878 254 G HN 0.634 nan 8.290 nan 0.000 0.542 255 E N 1.059 121.284 120.200 0.041 0.000 2.302 255 E HA 0.196 4.546 4.350 -0.000 0.000 0.255 255 E C 1.312 177.935 176.600 0.038 0.000 1.099 255 E CA -0.620 55.808 56.400 0.047 0.000 0.929 255 E CB 1.295 31.017 29.700 0.036 0.000 1.203 255 E HN 0.512 nan 8.360 nan 0.000 0.459 256 K N 0.688 121.116 120.400 0.047 0.000 1.969 256 K HA -0.082 4.238 4.320 -0.000 0.000 0.216 256 K C 1.160 177.774 176.600 0.024 0.000 1.048 256 K CA 1.311 57.618 56.287 0.034 0.000 0.948 256 K CB -0.053 32.473 32.500 0.042 0.000 0.726 256 K HN 0.111 nan 8.250 nan 0.000 0.442 257 R N 1.286 121.801 120.500 0.026 0.000 4.141 257 R HA 0.229 4.569 4.340 -0.000 0.000 0.281 257 R C -1.155 175.156 176.300 0.019 0.000 1.608 257 R CA -0.140 55.972 56.100 0.020 0.000 1.426 257 R CB 0.450 30.761 30.300 0.019 0.000 1.432 257 R HN -0.027 nan 8.270 nan 0.000 0.708 258 V N 0.269 120.195 119.914 0.020 0.000 2.686 258 V HA 0.224 4.344 4.120 -0.000 0.000 0.306 258 V C 0.031 176.137 176.094 0.021 0.000 1.065 258 V CA -0.776 61.536 62.300 0.020 0.000 0.894 258 V CB 2.341 34.176 31.823 0.021 0.000 1.004 258 V HN 0.279 nan 8.190 nan 0.000 0.424 259 S N 2.452 118.165 115.700 0.021 0.000 2.601 259 S HA 0.453 4.923 4.470 -0.000 0.000 0.271 259 S C 1.524 176.141 174.600 0.027 0.000 1.305 259 S CA 0.171 58.386 58.200 0.025 0.000 1.022 259 S CB 1.649 64.863 63.200 0.023 0.000 0.940 259 S HN 1.075 nan 8.310 nan 0.000 0.525 260 A N 2.527 125.367 122.820 0.034 0.000 1.971 260 A HA -0.247 4.073 4.320 -0.000 0.000 0.222 260 A C 1.770 179.372 177.584 0.030 0.000 1.182 260 A CA 2.255 54.313 52.037 0.035 0.000 0.649 260 A CB -0.761 18.269 19.000 0.050 0.000 0.818 260 A HN 0.863 nan 8.150 nan 0.000 0.458 261 E N -0.545 119.670 120.200 0.026 0.000 2.158 261 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 261 E C 1.823 178.433 176.600 0.017 0.000 0.982 261 E CA 0.958 57.369 56.400 0.019 0.000 0.823 261 E CB -0.433 29.274 29.700 0.012 0.000 0.766 261 E HN 0.396 nan 8.360 nan 0.000 0.468 262 V N 0.599 120.524 119.914 0.018 0.000 2.255 262 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 262 V C 2.251 178.359 176.094 0.023 0.000 1.038 262 V CA 1.193 63.503 62.300 0.017 0.000 1.008 262 V CB -0.590 31.242 31.823 0.016 0.000 0.645 262 V HN 0.126 nan 8.190 nan 0.000 0.449 263 V N 0.588 120.519 119.914 0.028 0.000 2.231 263 V HA -0.356 3.764 4.120 -0.000 0.000 0.250 263 V C 2.784 178.903 176.094 0.042 0.000 1.058 263 V CA 2.543 64.865 62.300 0.036 0.000 1.022 263 V CB -1.174 30.672 31.823 0.037 0.000 0.640 263 V HN 0.579 nan 8.190 nan 0.000 0.445 264 A N -0.492 122.352 122.820 0.040 0.000 1.972 264 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 264 A C 2.331 179.942 177.584 0.044 0.000 1.169 264 A CA 2.063 54.128 52.037 0.046 0.000 0.635 264 A CB -0.715 18.310 19.000 0.040 0.000 0.810 264 A HN 0.652 nan 8.150 nan 0.000 0.446 265 A N -1.097 121.741 122.820 0.030 0.000 2.067 265 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 265 A C 2.096 179.698 177.584 0.030 0.000 1.158 265 A CA 1.296 53.346 52.037 0.022 0.000 0.661 265 A CB -0.349 18.657 19.000 0.010 0.000 0.801 265 A HN 0.629 nan 8.150 nan 0.000 0.452 266 Q N -0.594 119.227 119.800 0.034 0.000 2.020 266 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 266 Q C 2.194 178.220 176.000 0.044 0.000 0.974 266 Q CA 1.251 57.075 55.803 0.034 0.000 0.829 266 Q CB -0.383 28.375 28.738 0.034 0.000 0.894 266 Q HN 0.704 nan 8.270 nan 0.000 0.433 267 L N 0.787 122.045 121.223 0.059 0.000 2.013 267 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 267 L C 2.323 179.237 176.870 0.073 0.000 1.073 267 L CA 1.171 56.053 54.840 0.069 0.000 0.753 267 L CB -0.254 41.855 42.059 0.084 0.000 0.890 267 L HN 0.067 nan 8.230 nan 0.000 0.432 268 V N -0.282 119.700 119.914 0.113 0.000 2.490 268 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 268 V C 2.415 178.586 176.094 0.128 0.000 1.061 268 V CA 1.904 64.321 62.300 0.195 0.000 1.064 268 V CB -0.733 31.154 31.823 0.107 0.000 0.670 268 V HN 0.459 nan 8.190 nan 0.000 0.461 269 K N 0.267 120.702 120.400 0.058 0.000 1.991 269 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 269 K C 2.221 178.826 176.600 0.008 0.000 1.049 269 K CA 1.995 58.302 56.287 0.034 0.000 0.932 269 K CB -0.299 32.214 32.500 0.022 0.000 0.717 269 K HN 0.552 nan 8.250 nan 0.000 0.441 270 E N 0.523 120.706 120.200 -0.029 0.000 2.058 270 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 270 E C 2.134 178.552 176.600 -0.303 0.000 0.997 270 E CA 1.494 57.823 56.400 -0.118 0.000 0.801 270 E CB -0.180 29.459 29.700 -0.101 0.000 0.746 270 E HN 0.046 nan 8.360 nan 0.000 0.450 271 V N 1.732 121.442 119.914 -0.339 0.000 2.332 271 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 271 V C 2.261 178.235 176.094 -0.199 0.000 1.055 271 V CA 1.718 63.721 62.300 -0.495 0.000 1.038 271 V CB -0.413 31.150 31.823 -0.433 0.000 0.651 271 V HN 0.207 nan 8.190 nan 0.000 0.450 272 K N -0.410 120.009 120.400 0.032 0.000 2.057 272 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 272 K C 2.421 179.048 176.600 0.045 0.000 1.050 272 K CA 1.277 57.631 56.287 0.113 0.000 0.935 272 K CB -0.248 32.342 32.500 0.150 0.000 0.715 272 K HN 0.311 nan 8.250 nan 0.000 0.439 273 R N -0.134 120.379 120.500 0.021 0.000 2.103 273 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 273 R C 2.346 178.696 176.300 0.084 0.000 1.142 273 R CA 1.804 57.935 56.100 0.052 0.000 0.960 273 R CB -0.347 29.983 30.300 0.051 0.000 0.858 273 R HN 0.260 nan 8.270 nan 0.000 0.439 274 Y N 0.624 120.850 120.300 -0.124 0.000 2.109 274 Y HA -0.212 4.338 4.550 -0.000 0.000 0.285 274 Y C 1.820 177.696 175.900 -0.039 0.000 1.131 274 Y CA 1.285 59.339 58.100 -0.076 0.000 1.121 274 Y CB -0.443 37.904 38.460 -0.187 0.000 0.987 274 Y HN -0.039 nan 8.280 nan 0.000 0.495 275 L N 0.918 122.138 121.223 -0.004 0.000 2.189 275 L HA -0.172 4.168 4.340 -0.000 0.000 0.214 275 L C 2.454 179.276 176.870 -0.079 0.000 1.097 275 L CA 1.804 56.586 54.840 -0.097 0.000 0.764 275 L CB -2.107 39.952 42.059 -0.000 0.000 0.900 275 L HN 0.488 nan 8.230 nan 0.000 0.436 276 A N -2.183 120.621 122.820 -0.026 0.000 2.239 276 A HA 0.090 4.410 4.320 -0.000 0.000 0.209 276 A C 1.297 178.865 177.584 -0.028 0.000 1.171 276 A CA 0.840 52.874 52.037 -0.004 0.000 0.768 276 A CB -0.239 18.783 19.000 0.036 0.000 0.790 276 A HN 0.359 nan 8.150 nan 0.000 0.478 277 S N -2.566 113.081 115.700 -0.087 0.000 2.618 277 S HA 0.412 4.882 4.470 -0.000 0.000 0.277 277 S C 1.036 175.543 174.600 -0.156 0.000 1.138 277 S CA 0.298 58.437 58.200 -0.101 0.000 0.844 277 S CB 1.370 64.503 63.200 -0.111 0.000 1.127 277 S HN 0.570 nan 8.310 nan 0.000 0.474 278 T N 0.653 115.138 114.554 -0.116 0.000 3.085 278 T HA 0.310 4.660 4.350 -0.000 0.000 0.263 278 T C 0.851 175.477 174.700 -0.122 0.000 1.127 278 T CA 0.579 62.611 62.100 -0.113 0.000 1.103 278 T CB -0.549 68.281 68.868 -0.064 0.000 0.921 278 T HN 1.005 nan 8.240 nan 0.000 0.510 279 A N 0.989 123.739 122.820 -0.117 0.000 2.591 279 A HA 0.544 4.864 4.320 -0.000 0.000 0.244 279 A C 1.865 179.413 177.584 -0.060 0.000 1.031 279 A CA 0.375 52.380 52.037 -0.053 0.000 0.767 279 A CB -0.447 18.541 19.000 -0.020 0.000 0.942 279 A HN 0.720 nan 8.150 nan 0.000 0.514 280 A N 2.921 125.775 122.820 0.056 0.000 1.898 280 A HA 0.252 4.572 4.320 -0.000 0.000 0.216 280 A C 1.218 178.970 177.584 0.281 0.000 1.181 280 A CA 1.839 53.948 52.037 0.120 0.000 0.620 280 A CB -0.900 18.171 19.000 0.118 0.000 0.819 280 A HN 2.019 nan 8.150 nan 0.000 0.442 281 V N -3.933 116.136 119.914 0.258 0.000 2.919 281 V HA 0.822 4.942 4.120 -0.000 0.000 0.316 281 V C 0.344 176.622 176.094 0.306 0.000 1.077 281 V CA -0.511 61.934 62.300 0.241 0.000 0.977 281 V CB 1.041 32.841 31.823 -0.039 0.000 1.039 281 V HN 0.487 nan 8.190 nan 0.000 0.441 282 G N 1.034 109.978 108.800 0.240 0.000 2.476 282 G HA2 0.407 4.367 3.960 -0.000 0.000 0.286 282 G HA3 0.407 4.367 3.960 -0.000 0.000 0.286 282 G C 0.440 175.430 174.900 0.150 0.000 1.177 282 G CA -0.258 45.007 45.100 0.275 0.000 0.870 282 G HN 0.855 nan 8.290 nan 0.000 0.528 283 E N 0.021 120.326 120.200 0.174 0.000 2.136 283 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 283 E C 1.731 178.359 176.600 0.048 0.000 1.019 283 E CA 1.541 58.013 56.400 0.121 0.000 0.819 283 E CB -0.219 29.561 29.700 0.133 0.000 0.739 283 E HN 0.652 nan 8.360 nan 0.000 0.458 284 Y N 0.821 121.059 120.300 -0.103 0.000 2.286 284 Y HA -0.093 4.457 4.550 -0.000 0.000 0.293 284 Y C 2.223 177.985 175.900 -0.230 0.000 1.124 284 Y CA 0.752 58.703 58.100 -0.248 0.000 1.178 284 Y CB -0.215 38.019 38.460 -0.377 0.000 1.010 284 Y HN 0.019 nan 8.280 nan 0.000 0.536 285 L N 0.443 121.538 121.223 -0.214 0.000 2.141 285 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 285 L C 2.321 179.007 176.870 -0.307 0.000 1.094 285 L CA 1.921 56.692 54.840 -0.114 0.000 0.763 285 L CB -1.341 40.739 42.059 0.033 0.000 0.908 285 L HN 0.199 nan 8.230 nan 0.000 0.437 286 A N -0.305 122.320 122.820 -0.325 0.000 1.851 286 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 286 A C 1.952 179.365 177.584 -0.285 0.000 1.195 286 A CA 1.989 53.735 52.037 -0.486 0.000 0.622 286 A CB -1.030 17.904 19.000 -0.109 0.000 0.831 286 A HN 0.545 nan 8.150 nan 0.000 0.444 287 D N -0.246 120.028 120.400 -0.211 0.000 2.228 287 D HA -0.153 4.487 4.640 -0.000 0.000 0.203 287 D C 1.834 178.010 176.300 -0.207 0.000 0.988 287 D CA 1.288 55.186 54.000 -0.171 0.000 0.864 287 D CB -0.240 40.438 40.800 -0.203 0.000 0.928 287 D HN 0.518 nan 8.370 nan 0.000 0.469 288 Q N -0.452 119.170 119.800 -0.297 0.000 2.402 288 Q HA 0.145 4.485 4.340 -0.000 0.000 0.206 288 Q C 2.376 178.324 176.000 -0.086 0.000 0.919 288 Q CA 0.069 55.754 55.803 -0.197 0.000 0.923 288 Q CB 0.397 29.015 28.738 -0.200 0.000 1.048 288 Q HN 0.373 nan 8.270 nan 0.000 0.515 289 L N -0.337 120.803 121.223 -0.138 0.000 2.375 289 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 289 L C 2.194 179.150 176.870 0.143 0.000 1.108 289 L CA 0.061 54.865 54.840 -0.059 0.000 0.830 289 L CB -0.145 41.744 42.059 -0.284 0.000 0.959 289 L HN -0.048 nan 8.230 nan 0.000 0.457 290 V N 0.549 120.545 119.914 0.137 0.000 2.231 290 V HA -0.375 3.745 4.120 -0.000 0.000 0.248 290 V C 2.400 178.652 176.094 0.264 0.000 1.054 290 V CA 2.248 64.654 62.300 0.178 0.000 1.015 290 V CB -0.297 31.463 31.823 -0.105 0.000 0.638 290 V HN 0.338 nan 8.190 nan 0.000 0.444 291 L N 0.931 122.243 121.223 0.148 0.000 1.955 291 L HA -0.028 4.312 4.340 -0.000 0.000 0.213 291 L C -0.773 176.213 176.870 0.192 0.000 1.072 291 L CA 1.378 56.322 54.840 0.174 0.000 0.755 291 L CB -1.181 40.952 42.059 0.124 0.000 0.888 291 L HN 0.327 nan 8.230 nan 0.000 0.432 295 L N 0.808 121.975 121.223 -0.093 0.000 2.013 295 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 295 L C 2.885 179.443 176.870 -0.519 0.000 1.073 295 L CA 1.749 56.462 54.840 -0.210 0.000 0.753 295 L CB -0.611 41.347 42.059 -0.167 0.000 0.890 295 L HN 0.534 nan 8.230 nan 0.000 0.432 296 A N -0.207 122.208 122.820 -0.674 0.000 2.178 296 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 296 A C 1.972 179.444 177.584 -0.187 0.000 1.157 296 A CA 1.227 52.958 52.037 -0.510 0.000 0.689 296 A CB -0.893 17.927 19.000 -0.301 0.000 0.787 296 A HN 0.652 nan 8.150 nan 0.000 0.465 297 G N -2.962 105.736 108.800 -0.169 0.000 2.168 297 G HA2 0.163 4.123 3.960 -0.000 0.000 0.263 297 G HA3 0.163 4.123 3.960 -0.000 0.000 0.263 297 G C 0.370 175.201 174.900 -0.115 0.000 0.977 297 G CA 1.067 46.098 45.100 -0.115 0.000 0.659 297 G HN 2.146 nan 8.290 nan 0.000 0.533 298 A N -2.320 120.429 122.820 -0.119 0.000 2.522 298 A HA 1.069 5.389 4.320 -0.000 0.000 0.291 298 A C 0.564 178.104 177.584 -0.073 0.000 1.039 298 A CA 1.110 53.084 52.037 -0.104 0.000 0.643 298 A CB 0.579 19.541 19.000 -0.063 0.000 1.310 298 A HN 2.593 nan 8.150 nan 0.000 0.436 299 G N -0.488 108.278 108.800 -0.056 0.000 2.406 299 G HA2 0.633 4.593 3.960 -0.000 0.000 0.680 299 G HA3 0.633 4.593 3.960 -0.000 0.000 0.680 299 G C -1.184 173.712 174.900 -0.007 0.000 1.338 299 G CA 0.373 45.471 45.100 -0.005 0.000 0.941 299 G HN 2.033 nan 8.290 nan 0.000 0.633 300 E N -1.365 118.859 120.200 0.041 0.000 2.429 300 E HA 0.803 5.153 4.350 -0.000 0.000 0.280 300 E C -0.868 175.805 176.600 0.122 0.000 1.068 300 E CA -1.174 55.212 56.400 -0.024 0.000 0.837 300 E CB 1.777 31.422 29.700 -0.092 0.000 1.357 300 E HN 1.749 nan 8.360 nan 0.000 0.455 301 F N -1.960 118.018 119.950 0.048 0.000 2.713 301 F HA 0.774 5.301 4.527 -0.000 0.000 0.311 301 F C -1.151 174.672 175.800 0.038 0.000 1.141 301 F CA -0.932 57.093 58.000 0.041 0.000 0.939 301 F CB 1.304 40.334 39.000 0.050 0.000 1.325 301 F HN 0.477 nan 8.300 nan 0.000 0.453 302 T N 0.169 114.906 114.554 0.304 0.000 2.895 302 T HA 0.785 5.135 4.350 -0.000 0.000 0.283 302 T C -1.232 173.643 174.700 0.291 0.000 1.014 302 T CA -0.931 61.273 62.100 0.174 0.000 1.037 302 T CB 1.707 70.627 68.868 0.085 0.000 1.006 302 T HN 1.208 nan 8.240 nan 0.000 0.468 303 V N 1.183 121.218 119.914 0.201 0.000 2.932 303 V HA 0.632 4.752 4.120 -0.000 0.000 0.307 303 V C 0.964 177.071 176.094 0.020 0.000 1.147 303 V CA -0.188 62.223 62.300 0.185 0.000 0.951 303 V CB 1.551 33.562 31.823 0.315 0.000 1.031 303 V HN 1.201 nan 8.190 nan 0.000 0.426 304 A N 4.609 127.378 122.820 -0.084 0.000 1.869 304 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 304 A C 0.615 177.825 177.584 -0.624 0.000 1.203 304 A CA 2.150 53.929 52.037 -0.431 0.000 0.638 304 A CB -0.608 18.053 19.000 -0.565 0.000 0.831 304 A HN 1.066 nan 8.150 nan 0.000 0.450 305 H N -1.945 117.177 119.070 0.086 0.000 2.806 305 H HA 0.485 5.041 4.556 -0.000 0.000 0.367 305 H C -2.938 172.437 175.328 0.078 0.000 1.136 305 H CA -2.110 53.979 56.048 0.069 0.000 1.178 305 H CB 1.295 31.092 29.762 0.057 0.000 1.718 305 H HN 0.130 nan 8.280 nan 0.000 0.540 306 P HA 0.034 nan 4.420 nan 0.000 0.276 306 P C -0.239 177.135 177.300 0.125 0.000 1.243 306 P CA -0.219 62.953 63.100 0.120 0.000 0.768 306 P CB 1.174 32.921 31.700 0.079 0.000 0.856 307 S N 2.147 117.920 115.700 0.121 0.000 2.713 307 S HA 0.127 4.597 4.470 -0.000 0.000 0.283 307 S C 1.405 176.063 174.600 0.098 0.000 1.161 307 S CA -0.577 57.692 58.200 0.114 0.000 0.999 307 S CB 0.775 64.050 63.200 0.126 0.000 1.039 307 S HN 0.634 nan 8.310 nan 0.000 0.548 308 C N 0.693 120.049 119.300 0.094 0.000 2.432 308 C HA 0.015 4.475 4.460 -0.000 0.000 0.280 308 C C 2.309 177.336 174.990 0.063 0.000 1.353 308 C CA 1.236 60.291 59.018 0.062 0.000 1.766 308 C CB -2.069 25.699 27.740 0.046 0.000 1.924 308 C HN 1.064 nan 8.230 nan 0.000 0.509 309 H N -0.398 118.676 119.070 0.007 0.000 2.333 309 H HA 0.020 4.576 4.556 0.000 0.000 0.302 309 H C 2.211 177.525 175.328 -0.023 0.000 1.075 309 H CA 1.915 57.961 56.048 -0.004 0.000 1.348 309 H CB -0.171 29.601 29.762 0.017 0.000 1.393 309 H HN 0.351 nan 8.280 nan 0.000 0.509 310 L N 0.334 121.641 121.223 0.139 0.000 1.971 310 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 310 L C 2.036 178.893 176.870 -0.021 0.000 1.072 310 L CA 1.636 56.502 54.840 0.044 0.000 0.758 310 L CB -0.574 41.523 42.059 0.063 0.000 0.889 310 L HN 0.384 nan 8.230 nan 0.000 0.433 311 L N -0.641 120.581 121.223 -0.001 0.000 1.997 311 L HA -0.317 4.023 4.340 -0.000 0.000 0.216 311 L C 2.688 179.532 176.870 -0.042 0.000 1.074 311 L CA 2.388 57.214 54.840 -0.023 0.000 0.763 311 L CB -1.310 40.748 42.059 -0.002 0.000 0.890 311 L HN 0.470 nan 8.230 nan 0.000 0.434 312 T N -1.715 112.812 114.554 -0.044 0.000 2.951 312 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 312 T C 1.715 176.375 174.700 -0.067 0.000 1.073 312 T CA 1.250 63.313 62.100 -0.061 0.000 1.134 312 T CB -0.157 68.656 68.868 -0.091 0.000 0.884 312 T HN 0.210 nan 8.240 nan 0.000 0.479 313 N N 0.960 119.618 118.700 -0.070 0.000 2.216 313 N HA 0.143 4.883 4.740 -0.000 0.000 0.183 313 N C 1.845 177.285 175.510 -0.118 0.000 1.017 313 N CA 0.916 53.917 53.050 -0.081 0.000 0.861 313 N CB -0.329 38.119 38.487 -0.064 0.000 0.986 313 N HN 0.482 nan 8.380 nan 0.000 0.428 314 I N 0.616 121.068 120.570 -0.195 0.000 2.493 314 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 314 I C 2.072 178.152 176.117 -0.060 0.000 1.160 314 I CA 0.557 61.679 61.300 -0.296 0.000 1.445 314 I CB -0.118 37.640 38.000 -0.404 0.000 1.086 314 I HN 0.071 nan 8.210 nan 0.000 0.433 315 A N 0.481 123.282 122.820 -0.031 0.000 1.840 315 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 315 A C 2.401 180.020 177.584 0.059 0.000 1.198 315 A CA 1.413 53.462 52.037 0.020 0.000 0.608 315 A CB -1.000 18.003 19.000 0.005 0.000 0.839 315 A HN 0.160 nan 8.150 nan 0.000 0.443 316 V N -0.037 119.904 119.914 0.045 0.000 2.282 316 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 316 V C 2.627 178.830 176.094 0.181 0.000 1.057 316 V CA 2.176 64.538 62.300 0.105 0.000 1.032 316 V CB -0.891 30.934 31.823 0.004 0.000 0.645 316 V HN 0.372 nan 8.190 nan 0.000 0.447 317 V N -0.146 119.834 119.914 0.110 0.000 2.231 317 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 317 V C 2.312 178.545 176.094 0.232 0.000 1.058 317 V CA 2.493 64.896 62.300 0.172 0.000 1.022 317 V CB -0.769 31.175 31.823 0.202 0.000 0.640 317 V HN 0.633 nan 8.190 nan 0.000 0.445 318 E N -0.761 119.565 120.200 0.209 0.000 2.401 318 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 318 E C 2.250 178.926 176.600 0.126 0.000 1.023 318 E CA 0.440 56.945 56.400 0.175 0.000 0.859 318 E CB -0.075 29.724 29.700 0.165 0.000 0.780 318 E HN 0.299 nan 8.360 nan 0.000 0.523 319 R N -0.540 120.049 120.500 0.149 0.000 2.161 319 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 319 R C 0.959 177.218 176.300 -0.068 0.000 1.055 319 R CA 0.931 57.063 56.100 0.053 0.000 0.996 319 R CB 0.106 30.458 30.300 0.087 0.000 0.901 319 R HN 0.094 nan 8.270 nan 0.000 0.456 320 F N -1.253 118.717 119.950 0.033 0.000 2.694 320 F HA 0.361 4.888 4.527 -0.000 0.000 0.292 320 F C 0.164 175.990 175.800 0.045 0.000 1.121 320 F CA -0.095 57.930 58.000 0.041 0.000 1.352 320 F CB 0.582 39.604 39.000 0.037 0.000 1.107 320 F HN -0.199 nan 8.300 nan 0.000 0.597 321 L N 1.146 122.499 121.223 0.217 0.000 2.354 321 L HA 0.430 4.770 4.340 -0.000 0.000 0.264 321 L C -2.133 174.786 176.870 0.082 0.000 1.008 321 L CA -1.965 52.958 54.840 0.138 0.000 0.819 321 L CB 1.644 43.787 42.059 0.140 0.000 1.339 321 L HN -0.312 nan 8.230 nan 0.000 0.420 322 P HA 0.067 nan 4.420 nan 0.000 0.225 322 P C -0.679 176.618 177.300 -0.004 0.000 1.768 322 P CA 0.111 63.222 63.100 0.018 0.000 0.943 322 P CB -0.127 31.578 31.700 0.009 0.000 1.936 323 V N -1.457 118.459 119.914 0.003 0.000 2.914 323 V HA 0.682 4.802 4.120 -0.000 0.000 0.314 323 V C -0.548 175.524 176.094 -0.036 0.000 1.084 323 V CA -1.430 60.834 62.300 -0.061 0.000 0.963 323 V CB 2.822 34.570 31.823 -0.124 0.000 1.025 323 V HN -0.005 nan 8.190 nan 0.000 0.432 324 R N 2.453 122.885 120.500 -0.114 0.000 2.476 324 R HA 0.644 4.984 4.340 -0.000 0.000 0.305 324 R C -1.669 174.545 176.300 -0.144 0.000 0.965 324 R CA -0.228 55.842 56.100 -0.050 0.000 0.867 324 R CB 2.054 32.330 30.300 -0.040 0.000 1.176 324 R HN 0.726 nan 8.270 nan 0.000 0.447 325 F N 0.886 120.827 119.950 -0.014 0.000 2.425 325 F HA 0.442 4.969 4.527 -0.000 0.000 0.331 325 F C 0.684 176.461 175.800 -0.039 0.000 1.085 325 F CA -0.133 57.848 58.000 -0.031 0.000 1.028 325 F CB 2.123 41.111 39.000 -0.020 0.000 1.177 325 F HN 0.351 nan 8.300 nan 0.000 0.487 326 S N 4.336 120.106 115.700 0.118 0.000 2.557 326 S HA 0.713 5.183 4.470 -0.000 0.000 0.291 326 S C -1.465 173.152 174.600 0.028 0.000 1.116 326 S CA -0.756 57.474 58.200 0.049 0.000 0.992 326 S CB 0.826 64.026 63.200 0.001 0.000 1.028 326 S HN 0.601 nan 8.310 nan 0.000 0.484 327 L N 4.540 125.775 121.223 0.019 0.000 2.305 327 L HA 0.573 4.913 4.340 -0.000 0.000 0.284 327 L C -0.802 176.064 176.870 -0.006 0.000 1.013 327 L CA -0.809 54.028 54.840 -0.005 0.000 0.819 327 L CB 1.504 43.567 42.059 0.008 0.000 1.227 327 L HN 0.649 nan 8.230 nan 0.000 0.417 328 I N 3.116 123.674 120.570 -0.019 0.000 2.460 328 I HA 0.139 4.309 4.170 -0.000 0.000 0.277 328 I C 0.314 176.426 176.117 -0.009 0.000 1.057 328 I CA -0.329 60.964 61.300 -0.012 0.000 1.179 328 I CB 1.260 39.249 38.000 -0.018 0.000 1.329 328 I HN 0.659 nan 8.210 nan 0.000 0.478 329 E N 4.723 124.925 120.200 0.003 0.000 1.858 329 E HA 0.050 4.400 4.350 -0.000 0.000 0.278 329 E C -0.135 176.470 176.600 0.008 0.000 1.172 329 E CA -0.018 56.388 56.400 0.010 0.000 1.127 329 E CB 0.040 29.758 29.700 0.030 0.000 1.084 329 E HN 0.580 nan 8.360 nan 0.000 0.455 330 T N 1.408 115.960 114.554 -0.002 0.000 2.801 330 T HA 0.238 4.588 4.350 -0.000 0.000 0.306 330 T C -0.474 174.224 174.700 -0.004 0.000 1.020 330 T CA -0.915 61.184 62.100 -0.001 0.000 0.948 330 T CB 0.659 69.523 68.868 -0.005 0.000 0.962 330 T HN 0.394 nan 8.240 nan 0.000 0.465 331 D N 2.328 122.730 120.400 0.003 0.000 2.767 331 D HA -0.164 4.476 4.640 -0.000 0.000 0.239 331 D C 1.215 177.514 176.300 -0.002 0.000 1.103 331 D CA 1.023 55.024 54.000 0.003 0.000 0.710 331 D CB -1.575 39.224 40.800 -0.002 0.000 1.084 331 D HN 1.385 nan 8.370 nan 0.000 0.435 332 G N -1.838 106.967 108.800 0.008 0.000 2.184 332 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 332 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 332 G C 0.363 175.213 174.900 -0.083 0.000 0.975 332 G CA 0.586 45.687 45.100 0.001 0.000 0.642 332 G HN 0.633 nan 8.290 nan 0.000 0.536 333 V N -0.204 119.672 119.914 -0.063 0.000 2.864 333 V HA 0.823 4.943 4.120 -0.000 0.000 0.314 333 V C 0.158 176.224 176.094 -0.048 0.000 1.073 333 V CA -0.093 62.159 62.300 -0.080 0.000 0.956 333 V CB 2.113 33.905 31.823 -0.051 0.000 1.023 333 V HN 0.254 nan 8.190 nan 0.000 0.435 334 T N 3.393 117.924 114.554 -0.039 0.000 2.809 334 T HA 0.409 4.759 4.350 -0.000 0.000 0.284 334 T C -0.438 174.240 174.700 -0.036 0.000 0.992 334 T CA -0.526 61.562 62.100 -0.020 0.000 0.957 334 T CB 0.522 69.393 68.868 0.005 0.000 0.942 334 T HN 0.684 nan 8.240 nan 0.000 0.439 335 R N 4.709 125.174 120.500 -0.059 0.000 2.204 335 R HA 0.547 4.887 4.340 -0.000 0.000 0.341 335 R C -1.180 175.016 176.300 -0.173 0.000 1.035 335 R CA -0.407 55.628 56.100 -0.107 0.000 0.887 335 R CB 0.362 30.620 30.300 -0.070 0.000 1.114 335 R HN 0.400 nan 8.270 nan 0.000 0.473 336 V N 3.686 123.374 119.914 -0.377 0.000 2.383 336 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 336 V C -0.067 175.783 176.094 -0.407 0.000 1.036 336 V CA -0.163 61.876 62.300 -0.434 0.000 0.889 336 V CB 1.335 32.626 31.823 -0.886 0.000 0.985 336 V HN 0.771 nan 8.190 nan 0.000 0.459 337 S N 4.426 120.042 115.700 -0.140 0.000 2.595 337 S HA 0.753 5.223 4.470 -0.000 0.000 0.281 337 S C -0.737 173.759 174.600 -0.173 0.000 1.117 337 S CA -0.507 57.614 58.200 -0.131 0.000 0.873 337 S CB 1.746 64.882 63.200 -0.107 0.000 1.108 337 S HN 0.554 nan 8.310 nan 0.000 0.477 338 I N 1.775 122.184 120.570 -0.269 0.000 2.947 338 I HA 0.759 4.929 4.170 -0.000 0.000 0.314 338 I C 0.442 176.400 176.117 -0.264 0.000 1.028 338 I CA -0.024 61.003 61.300 -0.455 0.000 1.077 338 I CB 1.785 39.477 38.000 -0.512 0.000 1.274 338 I HN 0.845 nan 8.210 nan 0.000 0.485 339 E N 0.000 120.042 120.200 -0.263 0.000 2.725 339 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 339 E CA 0.000 56.309 56.400 -0.151 0.000 0.976 339 E CB 0.000 nan 29.700 nan 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440