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 2q7v_1_A DATA FIRST_RESID 2 DATA SEQUENCE TAPTAHDYDV VIIGGGPAGL TAAIYTGRAQ LSTLILEKGM PGGQIAWSEE DATA SEQUENCE VENFPGFPEP IAGMELAQRM HQQAEKFGAK VEMDEVQGVQ HDATSHPYPF DATA SEQUENCE TVRGYNGEYR AKAVILATGA DPRKLGIPGE DNFWGKGVST CATCDGFFYK DATA SEQUENCE GKKVVVIGGG DAAVEEGMFL TKFADEVTVI HRRDTLRANK VAQARAFANP DATA SEQUENCE KMKFIWDTAV EEIQGADSVS GVKLRNLKTG EVSELATDGV FIFIGHVPNT DATA SEQUENCE AFVKDTVSLR DDGYVDVRDE IYTNIPMLFA AGDVSDYIYR QLATSVGAGT DATA SEQUENCE RAAMMTERQL AAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.012 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.884 68.868 0.027 0.000 0.612 3 A N 1.492 124.318 122.820 0.011 0.000 2.440 3 A HA 0.664 4.989 4.320 0.008 0.000 0.251 3 A C -2.131 175.454 177.584 0.002 0.000 1.089 3 A CA -0.952 51.087 52.037 0.004 0.000 0.779 3 A CB -1.123 17.879 19.000 0.002 0.000 1.022 3 A HN 0.731 nan 8.150 nan 0.000 0.492 4 P HA 0.347 nan 4.420 nan 0.000 0.269 4 P C -0.223 177.057 177.300 -0.034 0.000 1.209 4 P CA 0.264 63.342 63.100 -0.037 0.000 0.776 4 P CB 0.766 32.435 31.700 -0.052 0.000 0.876 5 T N 0.487 115.011 114.554 -0.051 0.000 3.097 5 T HA 0.606 4.961 4.350 0.008 0.000 0.332 5 T C -1.181 173.468 174.700 -0.085 0.000 1.269 5 T CA -0.596 61.491 62.100 -0.022 0.000 1.076 5 T CB 0.599 69.504 68.868 0.061 0.000 1.209 5 T HN 0.395 nan 8.240 nan 0.000 0.474 6 A N 3.557 126.327 122.820 -0.083 0.000 2.425 6 A HA 0.586 4.911 4.320 0.008 0.000 0.249 6 A C -0.502 177.118 177.584 0.060 0.000 1.084 6 A CA -0.042 51.915 52.037 -0.134 0.000 0.781 6 A CB -0.019 18.909 19.000 -0.121 0.000 1.019 6 A HN 0.849 nan 8.150 nan 0.000 0.490 7 H N 1.332 120.351 119.070 -0.085 0.000 2.459 7 H HA 0.441 5.002 4.556 0.008 0.000 0.332 7 H C -1.013 174.223 175.328 -0.154 0.000 1.094 7 H CA -0.998 55.013 56.048 -0.061 0.000 1.224 7 H CB 1.082 30.951 29.762 0.177 0.000 1.449 7 H HN 0.571 nan 8.280 nan 0.000 0.484 8 D N 2.816 123.030 120.400 -0.310 0.000 2.168 8 D HA 0.273 4.918 4.640 0.008 0.000 0.246 8 D C -0.320 175.680 176.300 -0.501 0.000 1.050 8 D CA -0.107 53.638 54.000 -0.425 0.000 0.857 8 D CB 1.229 41.643 40.800 -0.644 0.000 1.169 8 D HN 0.382 nan 8.370 nan 0.000 0.453 9 Y N 0.185 120.578 120.300 0.156 0.000 2.545 9 Y HA 0.160 4.715 4.550 0.008 0.000 0.348 9 Y C 1.138 177.247 175.900 0.348 0.000 1.002 9 Y CA -0.948 57.293 58.100 0.235 0.000 1.039 9 Y CB 1.619 40.182 38.460 0.172 0.000 1.271 9 Y HN 0.106 nan 8.280 nan 0.000 0.467 10 D N 0.526 121.176 120.400 0.416 0.000 2.104 10 D HA -0.094 4.551 4.640 0.008 0.000 0.194 10 D C -0.167 176.308 176.300 0.292 0.000 0.994 10 D CA 1.597 55.779 54.000 0.304 0.000 0.830 10 D CB 0.283 41.210 40.800 0.211 0.000 0.959 10 D HN 0.160 nan 8.370 nan 0.000 0.452 11 V N 0.656 120.730 119.914 0.267 0.000 2.623 11 V HA 0.338 4.463 4.120 0.008 0.000 0.304 11 V C -1.222 174.930 176.094 0.095 0.000 1.054 11 V CA -0.680 61.721 62.300 0.170 0.000 0.882 11 V CB 2.212 34.102 31.823 0.113 0.000 1.002 11 V HN -0.218 nan 8.190 nan 0.000 0.424 12 V N 8.321 128.268 119.914 0.055 0.000 2.347 12 V HA 0.505 4.630 4.120 0.008 0.000 0.280 12 V C 0.060 176.115 176.094 -0.064 0.000 1.021 12 V CA -0.357 61.910 62.300 -0.055 0.000 0.847 12 V CB 1.473 33.289 31.823 -0.011 0.000 0.990 12 V HN 0.740 nan 8.190 nan 0.000 0.444 13 I N 6.277 126.791 120.570 -0.093 0.000 2.315 13 I HA 0.395 4.570 4.170 0.008 0.000 0.291 13 I C -0.199 175.868 176.117 -0.084 0.000 1.006 13 I CA -0.142 61.120 61.300 -0.064 0.000 1.265 13 I CB 1.174 39.143 38.000 -0.052 0.000 1.387 13 I HN 0.434 nan 8.210 nan 0.000 0.475 14 I N 6.344 126.889 120.570 -0.041 0.000 2.297 14 I HA 0.551 4.726 4.170 0.008 0.000 0.291 14 I C 0.567 176.669 176.117 -0.025 0.000 1.033 14 I CA -0.147 61.126 61.300 -0.045 0.000 1.253 14 I CB 0.867 38.881 38.000 0.024 0.000 1.396 14 I HN 0.821 nan 8.210 nan 0.000 0.476 15 G N 3.724 112.485 108.800 -0.065 0.000 3.233 15 G HA2 0.042 4.007 3.960 0.008 0.000 0.686 15 G HA3 0.042 4.007 3.960 0.008 0.000 0.686 15 G C -0.080 174.786 174.900 -0.057 0.000 1.153 15 G CA -0.510 44.562 45.100 -0.047 0.000 0.853 15 G HN 0.980 nan 8.290 nan 0.000 0.582 16 G N 0.858 109.613 108.800 -0.076 0.000 4.291 16 G HA2 0.699 4.664 3.960 0.008 0.000 0.304 16 G HA3 0.699 4.664 3.960 0.008 0.000 0.304 16 G C 0.836 175.687 174.900 -0.082 0.000 1.264 16 G CA 0.911 45.955 45.100 -0.093 0.000 1.039 16 G HN 1.293 nan 8.290 nan 0.000 0.578 17 G N 0.515 109.288 108.800 -0.045 0.000 2.535 17 G HA2 0.445 4.410 3.960 0.008 0.000 0.282 17 G HA3 0.445 4.410 3.960 0.008 0.000 0.282 17 G C -0.959 173.922 174.900 -0.032 0.000 1.350 17 G CA -0.952 44.129 45.100 -0.033 0.000 1.039 17 G HN 0.004 nan 8.290 nan 0.000 0.509 18 P HA -0.136 nan 4.420 nan 0.000 0.216 18 P C 2.060 179.351 177.300 -0.015 0.000 1.153 18 P CA 2.310 65.382 63.100 -0.047 0.000 0.858 18 P CB 0.086 31.731 31.700 -0.092 0.000 0.789 19 A N -0.300 122.516 122.820 -0.007 0.000 1.877 19 A HA -0.076 4.249 4.320 0.008 0.000 0.216 19 A C 2.513 180.095 177.584 -0.003 0.000 1.186 19 A CA 2.131 54.166 52.037 -0.003 0.000 0.620 19 A CB -1.853 17.150 19.000 0.005 0.000 0.822 19 A HN 0.285 nan 8.150 nan 0.000 0.443 20 G N -0.372 108.425 108.800 -0.005 0.000 2.402 20 G HA2 -0.084 3.881 3.960 0.008 0.000 0.216 20 G HA3 -0.084 3.881 3.960 0.008 0.000 0.216 20 G C 1.556 176.458 174.900 0.003 0.000 1.162 20 G CA 0.948 46.043 45.100 -0.009 0.000 0.777 20 G HN 0.418 nan 8.290 nan 0.000 0.539 21 L N 0.503 121.731 121.223 0.007 0.000 2.056 21 L HA -0.064 4.281 4.340 0.008 0.000 0.207 21 L C 3.165 180.082 176.870 0.079 0.000 1.078 21 L CA 1.431 56.294 54.840 0.037 0.000 0.749 21 L CB -0.873 41.207 42.059 0.034 0.000 0.901 21 L HN 0.145 nan 8.230 nan 0.000 0.433 22 T N 0.186 114.785 114.554 0.075 0.000 2.652 22 T HA -0.223 4.132 4.350 0.008 0.000 0.267 22 T C 2.081 176.864 174.700 0.139 0.000 1.039 22 T CA 1.474 63.648 62.100 0.123 0.000 1.153 22 T CB -0.342 68.580 68.868 0.089 0.000 0.863 22 T HN 0.450 nan 8.240 nan 0.000 0.428 23 A N 1.612 124.460 122.820 0.047 0.000 1.892 23 A HA -0.021 4.304 4.320 0.008 0.000 0.218 23 A C 2.658 180.291 177.584 0.083 0.000 1.188 23 A CA 2.214 54.264 52.037 0.022 0.000 0.631 23 A CB -1.232 17.751 19.000 -0.028 0.000 0.822 23 A HN 0.545 nan 8.150 nan 0.000 0.447 24 A N -0.283 122.582 122.820 0.075 0.000 1.902 24 A HA -0.071 4.254 4.320 0.008 0.000 0.217 24 A C 2.115 179.773 177.584 0.123 0.000 1.181 24 A CA 1.461 53.547 52.037 0.082 0.000 0.623 24 A CB -0.627 18.410 19.000 0.062 0.000 0.818 24 A HN 0.521 nan 8.150 nan 0.000 0.443 25 I N -1.975 118.686 120.570 0.152 0.000 2.118 25 I HA -0.339 3.836 4.170 0.008 0.000 0.241 25 I C 2.435 178.530 176.117 -0.036 0.000 1.070 25 I CA 1.848 63.223 61.300 0.125 0.000 1.327 25 I CB -0.488 37.584 38.000 0.120 0.000 1.034 25 I HN 0.402 nan 8.210 nan 0.000 0.405 26 Y N 0.189 120.450 120.300 -0.065 0.000 2.200 26 Y HA -0.233 4.323 4.550 0.010 0.000 0.290 26 Y C 2.934 178.789 175.900 -0.074 0.000 1.137 26 Y CA 1.886 59.923 58.100 -0.105 0.000 1.163 26 Y CB -0.762 37.642 38.460 -0.093 0.000 0.988 26 Y HN 0.077 nan 8.280 nan 0.000 0.518 27 T N -0.994 113.631 114.554 0.119 0.000 2.770 27 T HA -0.087 4.268 4.350 0.008 0.000 0.263 27 T C 2.204 176.946 174.700 0.070 0.000 1.039 27 T CA 1.322 63.469 62.100 0.078 0.000 1.142 27 T CB -0.787 68.121 68.868 0.066 0.000 0.868 27 T HN 0.542 nan 8.240 nan 0.000 0.435 28 G N 0.805 109.657 108.800 0.085 0.000 2.440 28 G HA2 -0.234 3.731 3.960 0.008 0.000 0.218 28 G HA3 -0.234 3.731 3.960 0.008 0.000 0.218 28 G C 1.680 176.637 174.900 0.095 0.000 1.154 28 G CA 0.675 45.843 45.100 0.114 0.000 0.767 28 G HN 0.403 nan 8.290 nan 0.000 0.552 29 R N 0.335 120.831 120.500 -0.007 0.000 2.120 29 R HA 0.056 4.401 4.340 0.008 0.000 0.234 29 R C 2.528 178.780 176.300 -0.079 0.000 1.123 29 R CA 1.009 57.016 56.100 -0.155 0.000 0.975 29 R CB -0.196 29.764 30.300 -0.567 0.000 0.866 29 R HN 0.324 nan 8.270 nan 0.000 0.446 30 A N 0.340 123.139 122.820 -0.035 0.000 2.259 30 A HA 0.007 4.332 4.320 0.008 0.000 0.208 30 A C -0.020 177.583 177.584 0.031 0.000 1.201 30 A CA 0.051 52.088 52.037 -0.000 0.000 0.824 30 A CB 0.261 19.275 19.000 0.023 0.000 0.838 30 A HN 0.350 nan 8.150 nan 0.000 0.485 31 Q N -1.701 118.127 119.800 0.046 0.000 2.487 31 Q HA -0.175 4.170 4.340 0.008 0.000 0.279 31 Q C -0.747 175.299 176.000 0.076 0.000 1.228 31 Q CA 0.605 56.446 55.803 0.063 0.000 0.873 31 Q CB -2.240 26.529 28.738 0.052 0.000 1.260 31 Q HN 0.410 nan 8.270 nan 0.000 0.471 32 L N 0.923 122.198 121.223 0.086 0.000 2.289 32 L HA 0.341 4.686 4.340 0.008 0.000 0.285 32 L C 0.856 177.809 176.870 0.138 0.000 1.049 32 L CA -0.317 54.589 54.840 0.110 0.000 0.804 32 L CB 1.635 43.756 42.059 0.105 0.000 1.195 32 L HN 0.265 nan 8.230 nan 0.000 0.428 33 S N 1.577 117.382 115.700 0.175 0.000 2.498 33 S HA 0.425 4.900 4.470 0.008 0.000 0.281 33 S C 0.113 174.893 174.600 0.301 0.000 1.265 33 S CA -0.475 57.872 58.200 0.245 0.000 1.071 33 S CB -0.110 63.245 63.200 0.259 0.000 0.894 33 S HN 0.628 nan 8.310 nan 0.000 0.491 34 T N 4.362 119.050 114.554 0.223 0.000 2.879 34 T HA 0.527 4.882 4.350 0.008 0.000 0.290 34 T C -0.984 173.621 174.700 -0.158 0.000 0.993 34 T CA -0.593 61.542 62.100 0.058 0.000 0.975 34 T CB 1.215 70.115 68.868 0.054 0.000 0.981 34 T HN 0.652 nan 8.240 nan 0.000 0.439 35 L N 4.261 125.219 121.223 -0.442 0.000 2.341 35 L HA 0.700 5.045 4.340 0.008 0.000 0.278 35 L C -1.309 175.357 176.870 -0.340 0.000 1.005 35 L CA -0.675 53.801 54.840 -0.605 0.000 0.818 35 L CB 1.004 42.301 42.059 -1.270 0.000 1.259 35 L HN 0.638 nan 8.230 nan 0.000 0.418 36 I N 6.065 126.489 120.570 -0.243 0.000 2.307 36 I HA 0.283 4.458 4.170 0.008 0.000 0.289 36 I C -0.872 175.114 176.117 -0.219 0.000 1.021 36 I CA -0.493 60.698 61.300 -0.180 0.000 1.224 36 I CB 1.157 39.089 38.000 -0.113 0.000 1.376 36 I HN 0.310 nan 8.210 nan 0.000 0.470 37 L N 6.359 127.439 121.223 -0.238 0.000 2.264 37 L HA 0.439 4.784 4.340 0.008 0.000 0.289 37 L C -0.080 176.687 176.870 -0.172 0.000 1.044 37 L CA -0.273 54.419 54.840 -0.247 0.000 0.807 37 L CB 0.788 42.656 42.059 -0.318 0.000 1.192 37 L HN 0.550 nan 8.230 nan 0.000 0.425 38 E N 2.418 122.530 120.200 -0.146 0.000 2.241 38 E HA 0.281 4.636 4.350 0.008 0.000 0.263 38 E C 0.431 176.973 176.600 -0.097 0.000 0.882 38 E CA -0.542 55.786 56.400 -0.120 0.000 0.769 38 E CB 1.224 30.844 29.700 -0.133 0.000 1.185 38 E HN 0.509 nan 8.360 nan 0.000 0.415 39 K N 2.394 122.743 120.400 -0.085 0.000 2.217 39 K HA 0.127 4.452 4.320 0.008 0.000 0.202 39 K C 0.939 177.505 176.600 -0.056 0.000 1.051 39 K CA 1.079 57.327 56.287 -0.065 0.000 0.952 39 K CB 0.275 32.736 32.500 -0.064 0.000 0.736 39 K HN 0.365 nan 8.250 nan 0.000 0.453 40 G N 0.918 109.684 108.800 -0.058 0.000 3.414 40 G HA2 0.356 4.321 3.960 0.008 0.000 0.196 40 G HA3 0.356 4.321 3.960 0.008 0.000 0.196 40 G C -0.927 173.932 174.900 -0.067 0.000 1.486 40 G CA -0.674 44.397 45.100 -0.049 0.000 0.811 40 G HN 0.153 nan 8.290 nan 0.000 0.704 41 M N 1.872 121.428 119.600 -0.074 0.000 2.294 41 M HA 0.458 4.943 4.480 0.008 0.000 0.335 41 M C -2.492 173.724 176.300 -0.141 0.000 1.079 41 M CA -1.877 53.359 55.300 -0.107 0.000 0.982 41 M CB 2.285 34.821 32.600 -0.107 0.000 1.651 41 M HN 0.070 nan 8.290 nan 0.000 0.437 42 P HA 0.145 nan 4.420 nan 0.000 0.266 42 P C 0.329 177.523 177.300 -0.177 0.000 1.186 42 P CA 0.913 63.849 63.100 -0.274 0.000 0.767 42 P CB 0.509 31.829 31.700 -0.633 0.000 0.820 43 G N 0.547 109.270 108.800 -0.129 0.000 2.284 43 G HA2 0.092 4.057 3.960 0.008 0.000 0.201 43 G HA3 0.092 4.057 3.960 0.008 0.000 0.201 43 G C 0.637 175.500 174.900 -0.061 0.000 0.998 43 G CA 0.235 45.278 45.100 -0.094 0.000 0.651 43 G HN 0.942 nan 8.290 nan 0.000 0.489 44 G N 0.318 109.096 108.800 -0.037 0.000 2.582 44 G HA2 -0.328 3.637 3.960 0.008 0.000 0.288 44 G HA3 -0.328 3.637 3.960 0.008 0.000 0.288 44 G C 0.847 175.805 174.900 0.097 0.000 1.247 44 G CA 1.292 46.407 45.100 0.026 0.000 0.972 44 G HN 1.075 nan 8.290 nan 0.000 0.557 45 Q N -0.781 119.103 119.800 0.141 0.000 2.226 45 Q HA 0.072 4.417 4.340 0.008 0.000 0.204 45 Q C 2.597 178.757 176.000 0.266 0.000 0.975 45 Q CA 1.096 57.055 55.803 0.259 0.000 0.866 45 Q CB -0.052 28.821 28.738 0.225 0.000 0.915 45 Q HN 0.526 nan 8.270 nan 0.000 0.440 46 I N 0.488 121.120 120.570 0.104 0.000 2.830 46 I HA -0.134 4.041 4.170 0.008 0.000 0.263 46 I C 1.810 177.926 176.117 -0.001 0.000 1.230 46 I CA 0.529 61.850 61.300 0.036 0.000 1.480 46 I CB -0.451 37.506 38.000 -0.072 0.000 1.095 46 I HN 0.097 nan 8.210 nan 0.000 0.455 47 A N -0.059 122.728 122.820 -0.054 0.000 2.084 47 A HA -0.236 4.089 4.320 0.008 0.000 0.221 47 A C 1.716 179.115 177.584 -0.309 0.000 1.161 47 A CA 1.542 53.434 52.037 -0.242 0.000 0.653 47 A CB -0.941 17.823 19.000 -0.394 0.000 0.802 47 A HN 0.647 nan 8.150 nan 0.000 0.457 48 W N -0.446 120.883 121.300 0.049 0.000 2.942 48 W HA 0.291 4.956 4.660 0.008 0.000 0.263 48 W C 1.274 177.807 176.519 0.023 0.000 1.296 48 W CA 0.353 57.752 57.345 0.089 0.000 1.504 48 W CB -0.128 29.503 29.460 0.285 0.000 1.096 48 W HN 0.166 nan 8.180 nan 0.000 0.639 49 S N 1.994 117.789 115.700 0.158 0.000 2.546 49 S HA -0.056 4.419 4.470 0.008 0.000 0.290 49 S C 1.456 176.050 174.600 -0.010 0.000 1.262 49 S CA 0.009 58.235 58.200 0.042 0.000 1.083 49 S CB 0.589 63.788 63.200 -0.001 0.000 0.859 49 S HN 0.135 nan 8.310 nan 0.000 0.495 50 E N 3.152 123.336 120.200 -0.027 0.000 2.047 50 E HA -0.006 4.349 4.350 0.008 0.000 0.191 50 E C 0.039 176.585 176.600 -0.089 0.000 0.987 50 E CA 1.089 57.454 56.400 -0.058 0.000 0.799 50 E CB 0.090 29.744 29.700 -0.078 0.000 0.752 50 E HN 0.675 nan 8.360 nan 0.000 0.449 51 E N 0.184 120.315 120.200 -0.115 0.000 2.290 51 E HA 0.332 4.687 4.350 0.008 0.000 0.274 51 E C -1.037 175.510 176.600 -0.088 0.000 0.889 51 E CA -0.556 55.781 56.400 -0.106 0.000 0.760 51 E CB 2.632 32.255 29.700 -0.128 0.000 1.206 51 E HN -0.200 nan 8.360 nan 0.000 0.419 52 V N 3.186 123.055 119.914 -0.075 0.000 2.370 52 V HA 0.227 4.352 4.120 0.008 0.000 0.279 52 V C 1.025 177.113 176.094 -0.009 0.000 1.029 52 V CA -0.216 62.054 62.300 -0.050 0.000 0.870 52 V CB 1.452 33.221 31.823 -0.091 0.000 0.984 52 V HN 0.617 nan 8.190 nan 0.000 0.451 53 E N 3.005 123.210 120.200 0.008 0.000 2.413 53 E HA 0.004 4.359 4.350 0.008 0.000 0.203 53 E C 0.750 177.368 176.600 0.030 0.000 0.957 53 E CA 0.348 56.754 56.400 0.011 0.000 0.950 53 E CB 0.349 30.023 29.700 -0.043 0.000 0.957 53 E HN 0.839 nan 8.360 nan 0.000 0.497 54 N N 0.198 118.933 118.700 0.058 0.000 2.203 54 N HA -0.027 4.718 4.740 0.008 0.000 0.207 54 N C -0.287 175.313 175.510 0.150 0.000 1.130 54 N CA -0.327 52.761 53.050 0.064 0.000 0.861 54 N CB -0.275 38.238 38.487 0.043 0.000 1.005 54 N HN -0.085 nan 8.380 nan 0.000 0.507 55 F N 2.907 122.880 119.950 0.038 0.000 2.444 55 F HA 0.471 5.002 4.527 0.008 0.000 0.360 55 F C -2.222 173.688 175.800 0.183 0.000 1.106 55 F CA -2.797 55.252 58.000 0.081 0.000 1.170 55 F CB 0.675 39.689 39.000 0.024 0.000 1.113 55 F HN -0.113 nan 8.300 nan 0.000 0.521 56 P HA 0.267 nan 4.420 nan 0.000 0.267 56 P C 0.366 177.474 177.300 -0.320 0.000 1.209 56 P CA 0.895 63.807 63.100 -0.313 0.000 0.763 56 P CB 0.615 32.111 31.700 -0.339 0.000 0.816 57 G N 1.913 110.602 108.800 -0.185 0.000 2.211 57 G HA2 -0.205 3.760 3.960 0.008 0.000 0.201 57 G HA3 -0.205 3.760 3.960 0.008 0.000 0.201 57 G C -0.121 174.487 174.900 -0.486 0.000 0.997 57 G CA -0.628 44.281 45.100 -0.319 0.000 0.652 57 G HN 0.402 nan 8.290 nan 0.000 0.500 58 F N 1.817 121.747 119.950 -0.034 0.000 2.449 58 F HA 0.414 4.945 4.527 0.007 0.000 0.344 58 F C -0.902 174.899 175.800 0.003 0.000 1.180 58 F CA -1.784 56.226 58.000 0.017 0.000 1.209 58 F CB 1.686 40.736 39.000 0.083 0.000 1.440 58 F HN -0.073 nan 8.300 nan 0.000 0.526 59 P HA -0.086 nan 4.420 nan 0.000 0.233 59 P C -0.303 177.038 177.300 0.068 0.000 1.167 59 P CA 0.866 63.996 63.100 0.050 0.000 0.770 59 P CB 0.457 32.161 31.700 0.007 0.000 0.837 60 E N 1.290 121.549 120.200 0.098 0.000 2.175 60 E HA 0.356 4.711 4.350 0.008 0.000 0.278 60 E C -2.446 174.231 176.600 0.127 0.000 0.969 60 E CA -2.603 53.853 56.400 0.094 0.000 0.796 60 E CB 0.611 30.360 29.700 0.081 0.000 1.104 60 E HN 0.120 nan 8.360 nan 0.000 0.395 61 P HA 0.042 nan 4.420 nan 0.000 0.267 61 P C -0.649 176.672 177.300 0.035 0.000 1.200 61 P CA 0.261 63.390 63.100 0.049 0.000 0.772 61 P CB 0.550 32.255 31.700 0.009 0.000 0.855 62 I N 1.141 121.696 120.570 -0.024 0.000 2.498 62 I HA 0.560 4.735 4.170 0.008 0.000 0.290 62 I C -0.357 175.693 176.117 -0.111 0.000 1.032 62 I CA -1.165 60.089 61.300 -0.078 0.000 1.073 62 I CB 1.700 39.573 38.000 -0.211 0.000 1.251 62 I HN 0.350 nan 8.210 nan 0.000 0.426 63 A N 4.806 127.574 122.820 -0.087 0.000 2.540 63 A HA 0.285 4.610 4.320 0.008 0.000 0.239 63 A C 1.338 178.848 177.584 -0.122 0.000 1.061 63 A CA 0.624 52.606 52.037 -0.091 0.000 0.758 63 A CB 0.205 19.160 19.000 -0.074 0.000 0.991 63 A HN 1.077 nan 8.150 nan 0.000 0.502 64 G N 1.361 110.094 108.800 -0.113 0.000 2.418 64 G HA2 -0.208 3.757 3.960 0.008 0.000 0.217 64 G HA3 -0.208 3.757 3.960 0.008 0.000 0.217 64 G C 1.369 176.184 174.900 -0.141 0.000 1.158 64 G CA 1.210 46.234 45.100 -0.128 0.000 0.771 64 G HN 0.676 nan 8.290 nan 0.000 0.545 65 M N 0.300 119.816 119.600 -0.140 0.000 2.144 65 M HA -0.103 4.382 4.480 0.008 0.000 0.260 65 M C 2.378 178.610 176.300 -0.114 0.000 1.067 65 M CA 1.637 56.847 55.300 -0.149 0.000 1.095 65 M CB -0.541 31.968 32.600 -0.152 0.000 1.365 65 M HN 0.327 nan 8.290 nan 0.000 0.406 66 E N 0.719 120.857 120.200 -0.103 0.000 2.072 66 E HA -0.131 4.224 4.350 0.008 0.000 0.190 66 E C 1.797 178.344 176.600 -0.088 0.000 0.982 66 E CA 0.875 57.229 56.400 -0.077 0.000 0.803 66 E CB -0.376 29.286 29.700 -0.064 0.000 0.755 66 E HN 0.303 nan 8.360 nan 0.000 0.453 67 L N 0.319 121.453 121.223 -0.149 0.000 2.046 67 L HA 0.029 4.374 4.340 0.008 0.000 0.208 67 L C 2.179 178.968 176.870 -0.135 0.000 1.077 67 L CA 2.143 56.862 54.840 -0.201 0.000 0.747 67 L CB -1.015 40.837 42.059 -0.345 0.000 0.896 67 L HN 0.194 nan 8.230 nan 0.000 0.432 68 A N -1.265 121.481 122.820 -0.123 0.000 1.902 68 A HA -0.269 4.056 4.320 0.008 0.000 0.217 68 A C 2.250 179.826 177.584 -0.014 0.000 1.181 68 A CA 1.814 53.801 52.037 -0.083 0.000 0.623 68 A CB -0.610 18.329 19.000 -0.103 0.000 0.818 68 A HN 0.602 nan 8.150 nan 0.000 0.443 69 Q N -0.743 119.047 119.800 -0.018 0.000 2.096 69 Q HA -0.192 4.153 4.340 0.008 0.000 0.204 69 Q C 2.389 178.404 176.000 0.024 0.000 0.982 69 Q CA 1.801 57.617 55.803 0.021 0.000 0.850 69 Q CB -0.127 28.602 28.738 -0.015 0.000 0.901 69 Q HN 0.649 nan 8.270 nan 0.000 0.422 70 R N -0.268 120.240 120.500 0.014 0.000 2.073 70 R HA -0.115 4.230 4.340 0.008 0.000 0.234 70 R C 2.307 178.645 176.300 0.064 0.000 1.134 70 R CA 1.686 57.810 56.100 0.040 0.000 0.952 70 R CB -0.232 30.112 30.300 0.073 0.000 0.850 70 R HN 0.309 nan 8.270 nan 0.000 0.433 71 M N -0.674 118.963 119.600 0.061 0.000 2.108 71 M HA -0.198 4.287 4.480 0.008 0.000 0.261 71 M C 2.333 178.707 176.300 0.124 0.000 1.066 71 M CA 1.541 56.890 55.300 0.082 0.000 1.107 71 M CB -0.485 32.134 32.600 0.032 0.000 1.356 71 M HN 0.239 nan 8.290 nan 0.000 0.406 72 H N 0.621 119.685 119.070 -0.009 0.000 2.293 72 H HA -0.176 4.385 4.556 0.008 0.000 0.300 72 H C 1.967 177.290 175.328 -0.010 0.000 1.082 72 H CA 2.204 58.243 56.048 -0.015 0.000 1.308 72 H CB -0.447 29.295 29.762 -0.034 0.000 1.375 72 H HN 0.421 nan 8.280 nan 0.000 0.495 73 Q N -0.145 119.603 119.800 -0.086 0.000 2.096 73 Q HA -0.227 4.118 4.340 0.008 0.000 0.204 73 Q C 2.489 178.446 176.000 -0.072 0.000 0.982 73 Q CA 1.939 57.648 55.803 -0.156 0.000 0.850 73 Q CB -0.073 28.593 28.738 -0.119 0.000 0.901 73 Q HN 0.668 nan 8.270 nan 0.000 0.422 74 Q N -0.719 119.091 119.800 0.016 0.000 2.119 74 Q HA -0.152 4.193 4.340 0.008 0.000 0.201 74 Q C 1.897 177.981 176.000 0.141 0.000 0.972 74 Q CA 1.245 57.092 55.803 0.074 0.000 0.847 74 Q CB -0.133 28.698 28.738 0.155 0.000 0.903 74 Q HN 0.482 nan 8.270 nan 0.000 0.433 75 A N 0.856 123.763 122.820 0.144 0.000 1.902 75 A HA -0.210 4.115 4.320 0.008 0.000 0.217 75 A C 1.757 179.410 177.584 0.116 0.000 1.181 75 A CA 1.614 53.750 52.037 0.165 0.000 0.623 75 A CB -0.500 18.591 19.000 0.152 0.000 0.818 75 A HN 0.489 nan 8.150 nan 0.000 0.443 76 E N -0.562 119.669 120.200 0.051 0.000 2.204 76 E HA -0.180 4.175 4.350 0.008 0.000 0.194 76 E C 1.980 178.529 176.600 -0.086 0.000 0.989 76 E CA 1.084 57.478 56.400 -0.011 0.000 0.824 76 E CB -0.098 29.562 29.700 -0.067 0.000 0.756 76 E HN 0.677 nan 8.360 nan 0.000 0.477 77 K N 0.425 120.714 120.400 -0.186 0.000 2.103 77 K HA -0.137 4.188 4.320 0.008 0.000 0.207 77 K C 0.963 177.241 176.600 -0.537 0.000 1.048 77 K CA 1.195 57.221 56.287 -0.435 0.000 0.930 77 K CB -0.006 32.093 32.500 -0.668 0.000 0.716 77 K HN 0.064 nan 8.250 nan 0.000 0.444 78 F N -0.937 119.007 119.950 -0.010 0.000 2.641 78 F HA 0.279 4.811 4.527 0.009 0.000 0.302 78 F C 1.313 177.117 175.800 0.006 0.000 1.098 78 F CA 0.249 58.243 58.000 -0.011 0.000 1.318 78 F CB 1.463 40.445 39.000 -0.029 0.000 1.035 78 F HN 0.309 nan 8.300 nan 0.000 0.551 79 G N 0.021 108.880 108.800 0.098 0.000 2.352 79 G HA2 -0.123 3.842 3.960 0.008 0.000 0.204 79 G HA3 -0.123 3.842 3.960 0.008 0.000 0.204 79 G C 0.465 175.415 174.900 0.085 0.000 1.004 79 G CA -0.443 44.708 45.100 0.085 0.000 0.648 79 G HN 0.494 nan 8.290 nan 0.000 0.491 80 A N 0.954 123.830 122.820 0.093 0.000 2.531 80 A HA 0.536 4.861 4.320 0.008 0.000 0.236 80 A C 0.357 177.973 177.584 0.053 0.000 1.062 80 A CA 0.727 52.805 52.037 0.068 0.000 0.760 80 A CB 0.334 19.374 19.000 0.066 0.000 0.995 80 A HN 0.223 nan 8.150 nan 0.000 0.501 81 K N 1.259 121.676 120.400 0.028 0.000 2.259 81 K HA 0.547 4.872 4.320 0.008 0.000 0.252 81 K C -1.023 175.567 176.600 -0.016 0.000 0.936 81 K CA -0.644 55.660 56.287 0.028 0.000 0.810 81 K CB 1.934 34.464 32.500 0.049 0.000 1.143 81 K HN 0.374 nan 8.250 nan 0.000 0.427 82 V N 2.616 122.538 119.914 0.014 0.000 2.427 82 V HA 0.303 4.428 4.120 0.008 0.000 0.286 82 V C 0.067 176.139 176.094 -0.036 0.000 1.034 82 V CA -0.627 61.649 62.300 -0.039 0.000 0.893 82 V CB 1.300 33.092 31.823 -0.052 0.000 0.982 82 V HN 0.621 nan 8.190 nan 0.000 0.452 83 E N 3.584 123.734 120.200 -0.082 0.000 2.227 83 E HA 0.454 4.809 4.350 0.008 0.000 0.268 83 E C -0.640 175.919 176.600 -0.070 0.000 0.907 83 E CA -0.833 55.537 56.400 -0.049 0.000 0.786 83 E CB 2.607 32.292 29.700 -0.024 0.000 1.191 83 E HN 0.657 nan 8.360 nan 0.000 0.411 84 M N 3.472 123.053 119.600 -0.032 0.000 2.135 84 M HA 0.190 4.675 4.480 0.008 0.000 0.345 84 M C -1.415 174.879 176.300 -0.010 0.000 1.340 84 M CA 0.334 55.613 55.300 -0.034 0.000 1.162 84 M CB 0.085 32.671 32.600 -0.024 0.000 1.570 84 M HN 0.399 nan 8.290 nan 0.000 0.454 85 D N 3.138 123.522 120.400 -0.026 0.000 2.654 85 D HA 0.211 4.856 4.640 0.008 0.000 0.231 85 D C -1.929 174.370 176.300 -0.001 0.000 1.239 85 D CA -0.352 53.664 54.000 0.027 0.000 0.790 85 D CB 1.907 42.747 40.800 0.067 0.000 1.480 85 D HN 0.717 nan 8.370 nan 0.000 0.442 86 E N 1.884 122.134 120.200 0.084 0.000 2.133 86 E HA 0.455 4.810 4.350 0.008 0.000 0.274 86 E C -0.577 176.040 176.600 0.029 0.000 0.930 86 E CA -0.870 55.556 56.400 0.043 0.000 0.770 86 E CB 1.613 31.369 29.700 0.093 0.000 1.104 86 E HN 0.293 nan 8.360 nan 0.000 0.403 87 V N 4.707 124.500 119.914 -0.203 0.000 2.614 87 V HA 0.077 4.202 4.120 0.008 0.000 0.291 87 V C 0.483 176.360 176.094 -0.361 0.000 1.049 87 V CA 0.541 62.672 62.300 -0.281 0.000 1.038 87 V CB 1.323 32.996 31.823 -0.251 0.000 0.980 87 V HN 0.924 nan 8.190 nan 0.000 0.481 88 Q N 4.692 124.359 119.800 -0.221 0.000 2.280 88 Q HA 0.572 4.917 4.340 0.008 0.000 0.228 88 Q C 0.563 176.608 176.000 0.075 0.000 0.857 88 Q CA 0.293 56.027 55.803 -0.114 0.000 0.939 88 Q CB 0.943 29.439 28.738 -0.402 0.000 1.114 88 Q HN 1.037 nan 8.270 nan 0.000 0.514 89 G N 0.057 108.927 108.800 0.116 0.000 2.601 89 G HA2 0.484 4.449 3.960 0.008 0.000 0.291 89 G HA3 0.484 4.449 3.960 0.008 0.000 0.291 89 G C -1.872 173.167 174.900 0.231 0.000 1.456 89 G CA -0.527 44.704 45.100 0.217 0.000 0.804 89 G HN 0.013 nan 8.290 nan 0.000 0.499 90 V N 0.561 120.613 119.914 0.230 0.000 2.525 90 V HA 0.511 4.636 4.120 0.008 0.000 0.299 90 V C -0.637 175.574 176.094 0.195 0.000 1.034 90 V CA -0.788 61.648 62.300 0.227 0.000 0.863 90 V CB 1.448 33.420 31.823 0.247 0.000 0.999 90 V HN 0.774 nan 8.190 nan 0.000 0.423 91 Q N 2.494 122.411 119.800 0.195 0.000 2.256 91 Q HA 0.632 4.977 4.340 0.008 0.000 0.257 91 Q C -0.745 175.376 176.000 0.202 0.000 0.936 91 Q CA -0.483 55.411 55.803 0.152 0.000 0.903 91 Q CB 1.904 30.690 28.738 0.080 0.000 1.263 91 Q HN 0.851 nan 8.270 nan 0.000 0.440 92 H N 0.651 119.731 119.070 0.017 0.000 2.529 92 H HA 0.493 5.054 4.556 0.009 0.000 0.348 92 H C -1.709 173.517 175.328 -0.169 0.000 1.079 92 H CA -0.780 55.171 56.048 -0.161 0.000 1.198 92 H CB 1.331 31.002 29.762 -0.150 0.000 1.521 92 H HN 0.502 nan 8.280 nan 0.000 0.514 93 D N 3.684 123.613 120.400 -0.785 0.000 2.402 93 D HA 0.261 4.906 4.640 0.008 0.000 0.252 93 D C 0.618 176.448 176.300 -0.783 0.000 1.294 93 D CA -0.017 53.614 54.000 -0.614 0.000 0.948 93 D CB 1.129 41.738 40.800 -0.318 0.000 1.202 93 D HN 0.715 nan 8.370 nan 0.000 0.561 94 A N 2.676 125.035 122.820 -0.768 0.000 2.024 94 A HA -0.142 4.183 4.320 0.008 0.000 0.220 94 A C 1.973 179.321 177.584 -0.394 0.000 1.164 94 A CA 1.650 53.406 52.037 -0.468 0.000 0.643 94 A CB -0.421 18.480 19.000 -0.166 0.000 0.806 94 A HN 0.566 nan 8.150 nan 0.000 0.451 95 T N -0.396 113.967 114.554 -0.320 0.000 2.929 95 T HA -0.018 4.337 4.350 0.008 0.000 0.271 95 T C 1.009 175.458 174.700 -0.419 0.000 1.085 95 T CA 1.265 63.224 62.100 -0.235 0.000 1.125 95 T CB -0.228 68.562 68.868 -0.129 0.000 0.874 95 T HN 0.368 nan 8.240 nan 0.000 0.494 96 S N 1.310 116.689 115.700 -0.535 0.000 2.452 96 S HA 0.298 4.773 4.470 0.008 0.000 0.284 96 S C -1.042 173.227 174.600 -0.552 0.000 1.171 96 S CA -0.743 57.226 58.200 -0.386 0.000 1.064 96 S CB 0.053 63.117 63.200 -0.227 0.000 0.967 96 S HN 0.345 nan 8.310 nan 0.000 0.484 97 H N 4.622 123.679 119.070 -0.022 0.000 2.667 97 H HA 0.339 4.900 4.556 0.008 0.000 0.353 97 H C -1.893 173.418 175.328 -0.028 0.000 1.072 97 H CA -1.518 54.507 56.048 -0.038 0.000 1.214 97 H CB 1.611 31.350 29.762 -0.038 0.000 1.600 97 H HN 0.533 nan 8.280 nan 0.000 0.527 98 P HA 0.137 nan 4.420 nan 0.000 0.261 98 P C -0.618 176.487 177.300 -0.325 0.000 1.352 98 P CA 0.097 63.099 63.100 -0.164 0.000 0.891 98 P CB 0.163 31.675 31.700 -0.314 0.000 1.383 99 Y N 1.555 121.888 120.300 0.056 0.000 2.944 99 Y HA 0.292 4.847 4.550 0.008 0.000 0.335 99 Y C -1.328 174.553 175.900 -0.032 0.000 1.075 99 Y CA -2.292 55.852 58.100 0.073 0.000 1.240 99 Y CB 1.182 39.700 38.460 0.096 0.000 1.167 99 Y HN -0.027 nan 8.280 nan 0.000 0.555 100 P HA -0.127 nan 4.420 nan 0.000 0.226 100 P C -0.319 176.741 177.300 -0.399 0.000 1.153 100 P CA 1.065 63.950 63.100 -0.360 0.000 0.777 100 P CB 0.177 31.554 31.700 -0.539 0.000 0.794 101 F N -0.243 119.816 119.950 0.182 0.000 2.422 101 F HA 0.404 4.936 4.527 0.008 0.000 0.333 101 F C 0.761 176.652 175.800 0.152 0.000 1.095 101 F CA -0.484 57.626 58.000 0.182 0.000 1.038 101 F CB 1.305 40.424 39.000 0.199 0.000 1.156 101 F HN -0.438 nan 8.300 nan 0.000 0.483 102 T N 2.681 117.412 114.554 0.295 0.000 2.847 102 T HA 0.482 4.837 4.350 0.008 0.000 0.291 102 T C -0.724 174.103 174.700 0.211 0.000 0.998 102 T CA -0.627 61.593 62.100 0.200 0.000 0.967 102 T CB 1.282 70.208 68.868 0.097 0.000 0.954 102 T HN 0.242 nan 8.240 nan 0.000 0.441 103 V N 4.634 124.686 119.914 0.229 0.000 2.370 103 V HA 0.464 4.589 4.120 0.008 0.000 0.279 103 V C 0.347 176.565 176.094 0.207 0.000 1.029 103 V CA -0.813 61.631 62.300 0.239 0.000 0.870 103 V CB 1.023 33.009 31.823 0.271 0.000 0.984 103 V HN 0.693 nan 8.190 nan 0.000 0.451 104 R N 3.320 123.891 120.500 0.118 0.000 2.265 104 R HA 0.589 4.934 4.340 0.008 0.000 0.328 104 R C 0.341 176.627 176.300 -0.023 0.000 0.969 104 R CA -0.264 55.843 56.100 0.011 0.000 0.832 104 R CB 1.980 32.255 30.300 -0.041 0.000 1.139 104 R HN 0.885 nan 8.270 nan 0.000 0.457 105 G N 0.569 109.388 108.800 0.032 0.000 2.613 105 G HA2 0.184 4.149 3.960 0.008 0.000 0.303 105 G HA3 0.184 4.149 3.960 0.008 0.000 0.303 105 G C -0.007 174.779 174.900 -0.189 0.000 1.312 105 G CA -0.419 44.683 45.100 0.003 0.000 1.036 105 G HN 0.576 nan 8.290 nan 0.000 0.513 106 Y N -0.690 119.625 120.300 0.025 0.000 2.516 106 Y HA 0.026 4.581 4.550 0.008 0.000 0.291 106 Y C 2.300 178.201 175.900 0.002 0.000 1.131 106 Y CA 0.739 58.841 58.100 0.003 0.000 1.281 106 Y CB 0.415 38.871 38.460 -0.007 0.000 1.013 106 Y HN 0.264 nan 8.280 nan 0.000 0.554 107 N N -0.867 117.919 118.700 0.144 0.000 2.220 107 N HA 0.279 5.024 4.740 0.008 0.000 0.195 107 N C 0.529 176.035 175.510 -0.007 0.000 1.123 107 N CA 0.817 53.920 53.050 0.089 0.000 0.874 107 N CB 1.387 39.945 38.487 0.119 0.000 0.995 107 N HN 0.313 nan 8.380 nan 0.000 0.498 108 G N -0.530 108.205 108.800 -0.109 0.000 2.342 108 G HA2 0.262 4.227 3.960 0.008 0.000 0.297 108 G HA3 0.262 4.227 3.960 0.008 0.000 0.297 108 G C -1.884 172.581 174.900 -0.725 0.000 1.313 108 G CA -0.623 44.217 45.100 -0.433 0.000 0.830 108 G HN -0.068 nan 8.290 nan 0.000 0.506 109 E N -0.622 119.033 120.200 -0.910 0.000 2.238 109 E HA 0.581 4.936 4.350 0.008 0.000 0.267 109 E C -1.643 174.397 176.600 -0.933 0.000 0.887 109 E CA -0.605 55.365 56.400 -0.716 0.000 0.769 109 E CB 2.304 31.801 29.700 -0.338 0.000 1.187 109 E HN 0.424 nan 8.360 nan 0.000 0.416 110 Y N 0.840 121.146 120.300 0.011 0.000 2.354 110 Y HA 0.386 4.941 4.550 0.009 0.000 0.330 110 Y C 0.096 176.061 175.900 0.109 0.000 1.011 110 Y CA -1.009 57.153 58.100 0.103 0.000 1.099 110 Y CB 1.281 39.832 38.460 0.152 0.000 1.179 110 Y HN 0.167 nan 8.280 nan 0.000 0.442 111 R N 2.074 122.669 120.500 0.159 0.000 2.457 111 R HA 0.897 5.242 4.340 0.008 0.000 0.284 111 R C -0.719 175.730 176.300 0.248 0.000 1.024 111 R CA -0.870 55.288 56.100 0.097 0.000 1.025 111 R CB 1.446 31.621 30.300 -0.209 0.000 1.063 111 R HN 0.776 nan 8.270 nan 0.000 0.493 112 A N 1.439 124.528 122.820 0.449 0.000 2.549 112 A HA 0.313 4.638 4.320 0.008 0.000 0.297 112 A C -0.118 177.871 177.584 0.675 0.000 1.061 112 A CA -0.813 51.562 52.037 0.564 0.000 0.690 112 A CB 1.688 20.917 19.000 0.381 0.000 1.287 112 A HN 0.764 nan 8.150 nan 0.000 0.402 113 K N 0.301 121.020 120.400 0.533 0.000 2.305 113 K HA 0.357 4.682 4.320 0.008 0.000 0.199 113 K C 0.565 177.455 176.600 0.483 0.000 1.047 113 K CA 1.340 57.852 56.287 0.375 0.000 0.976 113 K CB 0.342 32.941 32.500 0.165 0.000 0.765 113 K HN 0.802 nan 8.250 nan 0.000 0.474 114 A N 0.815 123.856 122.820 0.368 0.000 2.549 114 A HA 0.569 4.894 4.320 0.008 0.000 0.297 114 A C -1.284 176.246 177.584 -0.089 0.000 1.061 114 A CA -0.646 51.498 52.037 0.178 0.000 0.690 114 A CB 1.873 21.035 19.000 0.270 0.000 1.287 114 A HN -0.092 nan 8.150 nan 0.000 0.402 115 V N 2.472 122.130 119.914 -0.428 0.000 2.588 115 V HA 0.476 4.601 4.120 0.008 0.000 0.304 115 V C -0.675 175.349 176.094 -0.117 0.000 1.042 115 V CA -0.218 61.873 62.300 -0.348 0.000 0.877 115 V CB 1.677 33.125 31.823 -0.625 0.000 0.996 115 V HN 0.728 nan 8.190 nan 0.000 0.425 116 I N 5.445 126.010 120.570 -0.009 0.000 2.354 116 I HA 0.318 4.493 4.170 0.008 0.000 0.286 116 I C -0.869 175.265 176.117 0.029 0.000 1.007 116 I CA -0.717 60.618 61.300 0.058 0.000 1.167 116 I CB 1.534 39.560 38.000 0.045 0.000 1.320 116 I HN 0.294 nan 8.210 nan 0.000 0.458 117 L N 6.438 127.687 121.223 0.043 0.000 2.315 117 L HA 0.388 4.733 4.340 0.008 0.000 0.283 117 L C 0.642 177.556 176.870 0.072 0.000 1.089 117 L CA 0.131 55.015 54.840 0.073 0.000 0.833 117 L CB 0.717 42.806 42.059 0.051 0.000 1.170 117 L HN 0.736 nan 8.230 nan 0.000 0.442 118 A N 1.807 124.674 122.820 0.077 0.000 3.234 118 A HA 0.344 4.669 4.320 0.008 0.000 0.247 118 A C 0.956 178.581 177.584 0.069 0.000 0.938 118 A CA 0.094 52.167 52.037 0.060 0.000 1.039 118 A CB -0.238 18.778 19.000 0.028 0.000 1.197 118 A HN 0.691 nan 8.150 nan 0.000 0.498 119 T N -2.720 111.900 114.554 0.111 0.000 3.067 119 T HA 0.445 4.800 4.350 0.008 0.000 0.261 119 T C 1.330 176.087 174.700 0.095 0.000 1.110 119 T CA 0.938 63.107 62.100 0.116 0.000 1.113 119 T CB -0.132 68.872 68.868 0.226 0.000 0.917 119 T HN 2.112 nan 8.240 nan 0.000 0.499 120 G N 1.128 109.986 108.800 0.097 0.000 2.681 120 G HA2 0.320 4.285 3.960 0.008 0.000 0.220 120 G HA3 0.320 4.285 3.960 0.008 0.000 0.220 120 G C -0.400 174.561 174.900 0.102 0.000 1.353 120 G CA -0.452 44.711 45.100 0.104 0.000 0.872 120 G HN 1.441 nan 8.290 nan 0.000 0.557 121 A N -0.076 122.822 122.820 0.129 0.000 2.547 121 A HA 0.612 4.937 4.320 0.008 0.000 0.279 121 A C -0.793 176.932 177.584 0.235 0.000 1.088 121 A CA -0.154 51.955 52.037 0.119 0.000 0.796 121 A CB 1.068 20.132 19.000 0.108 0.000 1.308 121 A HN 0.675 nan 8.150 nan 0.000 0.415 122 D N 4.677 125.174 120.400 0.162 0.000 2.304 122 D HA 0.357 5.002 4.640 0.008 0.000 0.250 122 D C -2.291 174.094 176.300 0.141 0.000 1.107 122 D CA -0.749 53.337 54.000 0.144 0.000 0.885 122 D CB 1.390 42.210 40.800 0.034 0.000 1.192 122 D HN 0.307 nan 8.370 nan 0.000 0.436 123 P HA 0.068 nan 4.420 nan 0.000 0.271 123 P C -0.055 177.185 177.300 -0.100 0.000 1.218 123 P CA -0.294 62.680 63.100 -0.210 0.000 0.780 123 P CB 0.948 32.584 31.700 -0.106 0.000 0.901 124 R N 2.259 122.691 120.500 -0.114 0.000 2.537 124 R HA 0.201 4.546 4.340 0.008 0.000 0.280 124 R C 0.690 176.964 176.300 -0.044 0.000 1.058 124 R CA 0.088 56.152 56.100 -0.060 0.000 1.057 124 R CB 0.453 30.736 30.300 -0.028 0.000 0.973 124 R HN 0.453 nan 8.270 nan 0.000 0.438 125 K N 2.218 122.580 120.400 -0.062 0.000 2.185 125 K HA 0.227 4.552 4.320 0.008 0.000 0.240 125 K C 1.204 177.788 176.600 -0.027 0.000 0.983 125 K CA -0.627 55.630 56.287 -0.050 0.000 0.873 125 K CB 1.343 33.741 32.500 -0.171 0.000 1.118 125 K HN 0.366 nan 8.250 nan 0.000 0.441 126 L N 0.578 121.800 121.223 -0.003 0.000 2.179 126 L HA 0.039 4.384 4.340 0.008 0.000 0.208 126 L C 0.992 177.853 176.870 -0.015 0.000 1.096 126 L CA 0.839 55.679 54.840 0.000 0.000 0.779 126 L CB -0.255 41.813 42.059 0.015 0.000 0.922 126 L HN 1.078 nan 8.230 nan 0.000 0.443 127 G N 1.677 110.457 108.800 -0.034 0.000 2.289 127 G HA2 -0.243 3.722 3.960 0.008 0.000 0.280 127 G HA3 -0.243 3.722 3.960 0.008 0.000 0.280 127 G C -0.079 174.807 174.900 -0.024 0.000 1.089 127 G CA 0.421 45.494 45.100 -0.044 0.000 0.939 127 G HN 0.450 nan 8.290 nan 0.000 0.499 128 I N -3.182 117.381 120.570 -0.011 0.000 2.892 128 I HA 0.790 4.965 4.170 0.008 0.000 0.306 128 I C -2.458 173.667 176.117 0.014 0.000 1.078 128 I CA -3.465 57.837 61.300 0.003 0.000 1.032 128 I CB 1.983 39.990 38.000 0.011 0.000 1.229 128 I HN -0.118 nan 8.210 nan 0.000 0.435 129 P HA 0.171 nan 4.420 nan 0.000 0.261 129 P C 0.740 178.088 177.300 0.079 0.000 1.183 129 P CA 1.178 64.301 63.100 0.039 0.000 0.761 129 P CB 0.668 32.389 31.700 0.035 0.000 0.785 130 G N 2.555 111.427 108.800 0.120 0.000 2.258 130 G HA2 -0.303 3.662 3.960 0.008 0.000 0.233 130 G HA3 -0.303 3.662 3.960 0.008 0.000 0.233 130 G C 1.191 176.254 174.900 0.271 0.000 1.006 130 G CA 0.383 45.640 45.100 0.261 0.000 0.620 130 G HN 0.542 nan 8.290 nan 0.000 0.511 131 E N 0.508 120.797 120.200 0.147 0.000 2.038 131 E HA -0.163 4.192 4.350 0.008 0.000 0.195 131 E C 1.834 178.536 176.600 0.171 0.000 1.000 131 E CA 1.688 58.184 56.400 0.161 0.000 0.803 131 E CB -0.105 29.653 29.700 0.096 0.000 0.750 131 E HN 0.457 nan 8.360 nan 0.000 0.448 132 D N -0.082 120.321 120.400 0.005 0.000 2.149 132 D HA -0.123 4.522 4.640 0.008 0.000 0.201 132 D C 1.719 177.982 176.300 -0.061 0.000 0.972 132 D CA 0.703 54.623 54.000 -0.132 0.000 0.835 132 D CB -0.516 40.154 40.800 -0.216 0.000 0.966 132 D HN 0.133 nan 8.370 nan 0.000 0.476 133 N N -0.276 118.395 118.700 -0.047 0.000 2.166 133 N HA -0.121 4.624 4.740 0.008 0.000 0.186 133 N C 0.739 176.025 175.510 -0.374 0.000 1.019 133 N CA 0.792 53.718 53.050 -0.208 0.000 0.856 133 N CB -0.162 38.146 38.487 -0.298 0.000 0.993 133 N HN 0.101 nan 8.380 nan 0.000 0.426 134 F N -1.084 118.913 119.950 0.077 0.000 2.641 134 F HA 0.236 4.767 4.527 0.008 0.000 0.302 134 F C 0.458 176.290 175.800 0.053 0.000 1.098 134 F CA -0.703 57.334 58.000 0.062 0.000 1.318 134 F CB -0.147 38.866 39.000 0.021 0.000 1.035 134 F HN 0.050 nan 8.300 nan 0.000 0.551 135 W N 1.990 123.266 121.300 -0.040 0.000 2.489 135 W HA 0.287 4.952 4.660 0.008 0.000 0.327 135 W C 1.001 177.518 176.519 -0.003 0.000 1.436 135 W CA 1.250 58.515 57.345 -0.133 0.000 1.315 135 W CB 0.397 29.605 29.460 -0.420 0.000 1.373 135 W HN 0.438 nan 8.180 nan 0.000 0.557 136 G N 4.324 112.951 108.800 -0.288 0.000 2.184 136 G HA2 -0.352 3.613 3.960 0.008 0.000 0.264 136 G HA3 -0.352 3.613 3.960 0.008 0.000 0.264 136 G C 0.638 175.542 174.900 0.008 0.000 0.975 136 G CA 0.486 45.527 45.100 -0.097 0.000 0.642 136 G HN 0.555 nan 8.290 nan 0.000 0.536 137 K N -0.275 120.167 120.400 0.070 0.000 2.861 137 K HA 0.500 4.825 4.320 0.008 0.000 0.210 137 K C 1.391 178.119 176.600 0.213 0.000 1.112 137 K CA 0.260 56.646 56.287 0.164 0.000 1.076 137 K CB 0.655 33.294 32.500 0.232 0.000 0.853 137 K HN 1.078 nan 8.250 nan 0.000 0.463 138 G N -0.059 108.803 108.800 0.103 0.000 2.284 138 G HA2 -0.202 3.763 3.960 0.008 0.000 0.201 138 G HA3 -0.202 3.763 3.960 0.008 0.000 0.201 138 G C -0.036 174.737 174.900 -0.211 0.000 0.998 138 G CA -0.556 44.588 45.100 0.073 0.000 0.651 138 G HN 0.113 nan 8.290 nan 0.000 0.489 139 V N 1.608 121.373 119.914 -0.248 0.000 2.407 139 V HA 0.778 4.904 4.120 0.008 0.000 0.278 139 V C 0.377 175.989 176.094 -0.804 0.000 1.037 139 V CA 0.352 62.370 62.300 -0.469 0.000 0.900 139 V CB 1.349 33.004 31.823 -0.280 0.000 0.983 139 V HN 0.577 nan 8.190 nan 0.000 0.459 140 S N 2.808 117.915 115.700 -0.989 0.000 2.618 140 S HA 0.602 5.077 4.470 0.008 0.000 0.277 140 S C 0.126 174.231 174.600 -0.825 0.000 1.138 140 S CA -0.212 57.400 58.200 -0.981 0.000 0.844 140 S CB 2.454 65.013 63.200 -1.068 0.000 1.127 140 S HN 0.696 nan 8.310 nan 0.000 0.474 141 T N 0.993 115.234 114.554 -0.521 0.000 3.209 141 T HA 0.303 4.658 4.350 0.008 0.000 0.295 141 T C -0.794 173.928 174.700 0.037 0.000 0.977 141 T CA 0.010 61.897 62.100 -0.355 0.000 0.922 141 T CB -0.130 68.598 68.868 -0.233 0.000 1.152 141 T HN 0.600 nan 8.240 nan 0.000 0.527 142 C N 1.785 121.194 119.300 0.180 0.000 2.781 142 C HA 0.756 5.221 4.460 0.008 0.000 0.348 142 C C 1.588 176.861 174.990 0.471 0.000 1.051 142 C CA -0.486 58.732 59.018 0.333 0.000 1.347 142 C CB -0.435 27.419 27.740 0.190 0.000 1.846 142 C HN 0.486 nan 8.230 nan 0.000 0.473 143 A N 3.464 126.565 122.820 0.468 0.000 1.968 143 A HA 0.013 4.338 4.320 0.008 0.000 0.217 143 A C 2.042 179.799 177.584 0.288 0.000 1.169 143 A CA 2.358 54.605 52.037 0.349 0.000 0.638 143 A CB -0.617 18.496 19.000 0.187 0.000 0.812 143 A HN 0.830 nan 8.150 nan 0.000 0.446 144 T N -0.329 114.253 114.554 0.047 0.000 2.720 144 T HA -0.214 4.141 4.350 0.008 0.000 0.268 144 T C 1.930 176.741 174.700 0.185 0.000 1.037 144 T CA 1.772 63.920 62.100 0.081 0.000 1.144 144 T CB -0.691 68.161 68.868 -0.027 0.000 0.864 144 T HN 0.637 nan 8.240 nan 0.000 0.444 145 C N 1.319 120.730 119.300 0.184 0.000 2.453 145 C HA -0.009 4.456 4.460 0.008 0.000 0.277 145 C C 2.286 177.397 174.990 0.202 0.000 1.262 145 C CA 0.362 59.476 59.018 0.161 0.000 1.718 145 C CB -0.670 27.148 27.740 0.130 0.000 2.031 145 C HN 0.555 nan 8.230 nan 0.000 0.480 146 D N -0.465 120.127 120.400 0.320 0.000 2.479 146 D HA 0.115 4.760 4.640 0.008 0.000 0.216 146 D C 2.138 178.792 176.300 0.590 0.000 1.110 146 D CA 0.792 55.047 54.000 0.425 0.000 0.841 146 D CB -0.430 40.621 40.800 0.419 0.000 1.040 146 D HN 0.483 nan 8.370 nan 0.000 0.505 147 G N 0.864 109.931 108.800 0.445 0.000 2.442 147 G HA2 -0.303 3.662 3.960 0.008 0.000 0.219 147 G HA3 -0.303 3.662 3.960 0.008 0.000 0.219 147 G C 1.414 176.143 174.900 -0.286 0.000 1.141 147 G CA 0.303 45.521 45.100 0.196 0.000 0.763 147 G HN 0.238 nan 8.290 nan 0.000 0.554 148 F N 0.513 120.082 119.950 -0.635 0.000 2.154 148 F HA -0.062 4.469 4.527 0.008 0.000 0.301 148 F C 1.994 177.655 175.800 -0.231 0.000 1.087 148 F CA 1.207 58.775 58.000 -0.721 0.000 1.274 148 F CB -0.196 38.626 39.000 -0.297 0.000 1.009 148 F HN 0.147 nan 8.300 nan 0.000 0.485 149 F N -0.474 119.388 119.950 -0.148 0.000 2.546 149 F HA -0.127 4.404 4.527 0.008 0.000 0.298 149 F C 0.832 176.250 175.800 -0.637 0.000 1.120 149 F CA 0.950 58.727 58.000 -0.371 0.000 1.456 149 F CB -0.814 37.932 39.000 -0.423 0.000 1.088 149 F HN 0.015 nan 8.300 nan 0.000 0.572 150 Y N 0.404 120.621 120.300 -0.138 0.000 2.625 150 Y HA 0.234 4.789 4.550 0.008 0.000 0.285 150 Y C 0.597 176.426 175.900 -0.119 0.000 1.168 150 Y CA -0.630 57.384 58.100 -0.144 0.000 1.250 150 Y CB -0.613 37.870 38.460 0.039 0.000 1.130 150 Y HN -0.272 nan 8.280 nan 0.000 0.526 151 K N 0.586 120.901 120.400 -0.142 0.000 2.466 151 K HA 0.088 4.413 4.320 0.008 0.000 0.278 151 K C 1.248 177.801 176.600 -0.078 0.000 1.048 151 K CA 1.107 57.353 56.287 -0.069 0.000 1.088 151 K CB -0.004 32.394 32.500 -0.171 0.000 0.884 151 K HN 0.597 nan 8.250 nan 0.000 0.478 152 G N 2.159 110.941 108.800 -0.029 0.000 2.168 152 G HA2 -0.266 3.699 3.960 0.008 0.000 0.263 152 G HA3 -0.266 3.699 3.960 0.008 0.000 0.263 152 G C 0.077 174.959 174.900 -0.029 0.000 0.977 152 G CA 0.327 45.404 45.100 -0.039 0.000 0.659 152 G HN 0.436 nan 8.290 nan 0.000 0.533 153 K N 0.071 120.470 120.400 -0.001 0.000 2.148 153 K HA 0.564 4.889 4.320 0.008 0.000 0.239 153 K C 0.554 177.176 176.600 0.038 0.000 1.018 153 K CA -0.527 55.776 56.287 0.027 0.000 0.923 153 K CB 0.633 33.191 32.500 0.096 0.000 1.117 153 K HN 0.241 nan 8.250 nan 0.000 0.477 154 K N 1.141 121.559 120.400 0.031 0.000 2.185 154 K HA 0.348 4.673 4.320 0.008 0.000 0.269 154 K C -0.322 176.277 176.600 -0.002 0.000 0.987 154 K CA -0.687 55.601 56.287 0.002 0.000 0.865 154 K CB 1.395 33.887 32.500 -0.015 0.000 1.090 154 K HN 0.414 nan 8.250 nan 0.000 0.450 155 V N -0.051 119.846 119.914 -0.028 0.000 2.823 155 V HA 0.643 4.768 4.120 0.008 0.000 0.312 155 V C -0.277 175.793 176.094 -0.041 0.000 1.072 155 V CA -1.046 61.228 62.300 -0.043 0.000 0.937 155 V CB 1.617 33.404 31.823 -0.059 0.000 1.013 155 V HN 0.502 nan 8.190 nan 0.000 0.430 156 V N 1.855 121.757 119.914 -0.019 0.000 2.532 156 V HA 0.892 5.017 4.120 0.008 0.000 0.295 156 V C -0.303 175.819 176.094 0.047 0.000 1.041 156 V CA -0.519 61.768 62.300 -0.021 0.000 0.926 156 V CB 1.464 33.263 31.823 -0.040 0.000 0.992 156 V HN 0.870 nan 8.190 nan 0.000 0.457 157 V N 5.832 125.762 119.914 0.028 0.000 2.487 157 V HA 0.512 4.637 4.120 0.008 0.000 0.298 157 V C -0.099 176.050 176.094 0.092 0.000 1.028 157 V CA -0.363 62.011 62.300 0.122 0.000 0.860 157 V CB 1.563 33.467 31.823 0.134 0.000 0.991 157 V HN 0.831 nan 8.190 nan 0.000 0.427 158 I N 4.547 125.183 120.570 0.110 0.000 2.354 158 I HA 0.840 5.015 4.170 0.008 0.000 0.292 158 I C 0.680 176.892 176.117 0.157 0.000 0.989 158 I CA -0.057 61.301 61.300 0.096 0.000 1.188 158 I CB 1.425 39.452 38.000 0.044 0.000 1.342 158 I HN 0.849 nan 8.210 nan 0.000 0.457 159 G N 3.685 112.595 108.800 0.183 0.000 2.355 159 G HA2 0.224 4.189 3.960 0.008 0.000 0.619 159 G HA3 0.224 4.189 3.960 0.008 0.000 0.619 159 G C -0.161 174.806 174.900 0.111 0.000 1.337 159 G CA -0.284 44.939 45.100 0.205 0.000 0.993 159 G HN 0.884 nan 8.290 nan 0.000 0.599 160 G N -0.922 107.860 108.800 -0.029 0.000 4.000 160 G HA2 0.674 4.639 3.960 0.008 0.000 0.260 160 G HA3 0.674 4.639 3.960 0.008 0.000 0.260 160 G C 0.688 175.480 174.900 -0.180 0.000 1.047 160 G CA 1.224 46.087 45.100 -0.395 0.000 0.860 160 G HN 1.529 nan 8.290 nan 0.000 0.464 161 G N 0.007 108.787 108.800 -0.033 0.000 2.543 161 G HA2 0.380 4.345 3.960 0.008 0.000 0.290 161 G HA3 0.380 4.345 3.960 0.008 0.000 0.290 161 G C 0.470 175.357 174.900 -0.022 0.000 1.310 161 G CA -0.072 45.027 45.100 -0.002 0.000 1.025 161 G HN -0.074 nan 8.290 nan 0.000 0.502 162 D N -0.135 120.252 120.400 -0.021 0.000 2.133 162 D HA -0.159 4.486 4.640 0.008 0.000 0.195 162 D C 2.684 178.932 176.300 -0.088 0.000 0.997 162 D CA 1.677 55.648 54.000 -0.048 0.000 0.840 162 D CB -0.404 40.375 40.800 -0.035 0.000 0.947 162 D HN 0.350 nan 8.370 nan 0.000 0.452 163 A N 1.051 123.826 122.820 -0.075 0.000 1.877 163 A HA -0.071 4.254 4.320 0.008 0.000 0.216 163 A C 2.351 179.692 177.584 -0.405 0.000 1.186 163 A CA 2.483 54.401 52.037 -0.199 0.000 0.620 163 A CB -0.842 18.140 19.000 -0.030 0.000 0.822 163 A HN 0.247 nan 8.150 nan 0.000 0.443 164 A N -0.691 122.032 122.820 -0.163 0.000 1.902 164 A HA 0.004 4.329 4.320 0.008 0.000 0.217 164 A C 2.243 179.743 177.584 -0.140 0.000 1.181 164 A CA 1.925 53.903 52.037 -0.099 0.000 0.623 164 A CB -0.864 18.202 19.000 0.111 0.000 0.818 164 A HN 0.409 nan 8.150 nan 0.000 0.443 165 V N -0.063 119.790 119.914 -0.101 0.000 2.323 165 V HA -0.219 3.906 4.120 0.008 0.000 0.244 165 V C 2.364 178.394 176.094 -0.107 0.000 1.041 165 V CA 2.130 64.388 62.300 -0.070 0.000 1.025 165 V CB -0.925 30.867 31.823 -0.052 0.000 0.656 165 V HN 0.638 nan 8.190 nan 0.000 0.451 166 E N -0.099 120.020 120.200 -0.136 0.000 2.077 166 E HA -0.197 4.158 4.350 0.008 0.000 0.193 166 E C 2.297 178.818 176.600 -0.132 0.000 0.989 166 E CA 1.226 57.555 56.400 -0.118 0.000 0.800 166 E CB -0.128 29.499 29.700 -0.122 0.000 0.746 166 E HN 0.565 nan 8.360 nan 0.000 0.452 167 E N 0.246 120.268 120.200 -0.298 0.000 2.106 167 E HA -0.110 4.245 4.350 0.008 0.000 0.192 167 E C 2.279 178.791 176.600 -0.147 0.000 0.984 167 E CA 0.989 57.188 56.400 -0.333 0.000 0.806 167 E CB -0.321 28.803 29.700 -0.961 0.000 0.750 167 E HN 0.346 nan 8.360 nan 0.000 0.458 168 G N 1.150 109.847 108.800 -0.170 0.000 2.440 168 G HA2 -0.290 3.675 3.960 0.008 0.000 0.218 168 G HA3 -0.290 3.675 3.960 0.008 0.000 0.218 168 G C 1.680 176.536 174.900 -0.072 0.000 1.154 168 G CA 1.004 46.041 45.100 -0.106 0.000 0.767 168 G HN 0.145 nan 8.290 nan 0.000 0.552 169 M N -0.669 118.902 119.600 -0.049 0.000 2.080 169 M HA 0.050 4.535 4.480 0.008 0.000 0.260 169 M C 2.191 178.490 176.300 -0.001 0.000 1.068 169 M CA 1.483 56.766 55.300 -0.029 0.000 1.109 169 M CB -0.301 32.290 32.600 -0.016 0.000 1.342 169 M HN 0.271 nan 8.290 nan 0.000 0.405 170 F N 0.408 120.303 119.950 -0.092 0.000 2.120 170 F HA -0.258 4.273 4.527 0.007 0.000 0.300 170 F C 1.680 177.480 175.800 0.001 0.000 1.095 170 F CA 1.732 59.706 58.000 -0.043 0.000 1.249 170 F CB -0.272 38.718 39.000 -0.016 0.000 0.995 170 F HN 0.052 nan 8.300 nan 0.000 0.480 171 L N 0.031 121.319 121.223 0.109 0.000 2.187 171 L HA -0.227 4.118 4.340 0.008 0.000 0.213 171 L C 2.448 179.301 176.870 -0.029 0.000 1.100 171 L CA 1.717 56.588 54.840 0.052 0.000 0.765 171 L CB -1.120 40.865 42.059 -0.124 0.000 0.904 171 L HN 0.368 nan 8.230 nan 0.000 0.437 172 T N -3.904 110.576 114.554 -0.124 0.000 3.072 172 T HA -0.116 4.239 4.350 0.008 0.000 0.266 172 T C 1.607 176.141 174.700 -0.277 0.000 1.127 172 T CA 0.491 62.501 62.100 -0.151 0.000 1.107 172 T CB -0.193 68.601 68.868 -0.123 0.000 0.910 172 T HN 0.279 nan 8.240 nan 0.000 0.513 173 K N 0.113 120.202 120.400 -0.519 0.000 2.360 173 K HA 0.048 4.373 4.320 0.008 0.000 0.201 173 K C 0.850 176.831 176.600 -1.031 0.000 1.046 173 K CA 1.347 57.090 56.287 -0.906 0.000 0.945 173 K CB -0.169 31.440 32.500 -1.484 0.000 0.750 173 K HN 0.552 nan 8.250 nan 0.000 0.464 174 F N -0.700 119.148 119.950 -0.170 0.000 2.421 174 F HA 0.306 4.837 4.527 0.008 0.000 0.270 174 F C 0.745 176.487 175.800 -0.096 0.000 0.894 174 F CA -0.819 57.102 58.000 -0.133 0.000 1.128 174 F CB -0.425 38.506 39.000 -0.115 0.000 1.011 174 F HN -0.274 nan 8.300 nan 0.000 0.788 175 A N 1.360 124.269 122.820 0.150 0.000 2.492 175 A HA 0.070 4.395 4.320 0.008 0.000 0.254 175 A C 0.972 178.554 177.584 -0.003 0.000 1.091 175 A CA 0.219 52.298 52.037 0.070 0.000 0.768 175 A CB -0.278 18.753 19.000 0.051 0.000 1.028 175 A HN 0.471 nan 8.150 nan 0.000 0.498 176 D N 1.265 121.660 120.400 -0.009 0.000 2.158 176 D HA -0.140 4.505 4.640 0.008 0.000 0.197 176 D C 0.622 176.900 176.300 -0.037 0.000 0.995 176 D CA 2.111 56.094 54.000 -0.028 0.000 0.846 176 D CB 0.304 41.089 40.800 -0.025 0.000 0.941 176 D HN 0.734 nan 8.370 nan 0.000 0.456 177 E N -0.924 119.254 120.200 -0.037 0.000 2.321 177 E HA 0.378 4.733 4.350 0.008 0.000 0.281 177 E C -1.860 174.697 176.600 -0.070 0.000 0.910 177 E CA -0.745 55.623 56.400 -0.054 0.000 0.770 177 E CB 1.830 31.501 29.700 -0.047 0.000 1.225 177 E HN -0.166 nan 8.360 nan 0.000 0.417 178 V N 3.250 123.100 119.914 -0.105 0.000 2.409 178 V HA 0.418 4.543 4.120 0.008 0.000 0.291 178 V C -0.422 175.548 176.094 -0.206 0.000 1.020 178 V CA -0.524 61.694 62.300 -0.138 0.000 0.848 178 V CB 1.845 33.578 31.823 -0.149 0.000 0.990 178 V HN 0.719 nan 8.190 nan 0.000 0.430 179 T N 4.435 118.876 114.554 -0.188 0.000 2.788 179 T HA 0.430 4.785 4.350 0.008 0.000 0.296 179 T C -0.180 174.365 174.700 -0.259 0.000 1.009 179 T CA -0.340 61.614 62.100 -0.243 0.000 0.949 179 T CB 1.353 70.127 68.868 -0.156 0.000 0.946 179 T HN 0.326 nan 8.240 nan 0.000 0.453 180 V N 5.668 125.318 119.914 -0.440 0.000 2.455 180 V HA 0.358 4.483 4.120 0.008 0.000 0.273 180 V C 0.181 176.151 176.094 -0.207 0.000 1.045 180 V CA -0.431 61.677 62.300 -0.320 0.000 0.976 180 V CB 0.408 31.976 31.823 -0.426 0.000 0.993 180 V HN 0.773 nan 8.190 nan 0.000 0.475 181 I N 5.245 125.774 120.570 -0.067 0.000 2.382 181 I HA 0.431 4.606 4.170 0.008 0.000 0.285 181 I C -0.535 175.653 176.117 0.117 0.000 1.007 181 I CA -0.447 60.845 61.300 -0.013 0.000 1.142 181 I CB 1.132 39.124 38.000 -0.014 0.000 1.289 181 I HN 0.647 nan 8.210 nan 0.000 0.453 182 H N 5.388 124.470 119.070 0.020 0.000 2.637 182 H HA 0.464 5.026 4.556 0.009 0.000 0.363 182 H C 0.245 175.671 175.328 0.164 0.000 1.131 182 H CA -0.929 55.193 56.048 0.122 0.000 1.183 182 H CB 1.728 31.616 29.762 0.209 0.000 1.637 182 H HN 0.414 nan 8.280 nan 0.000 0.531 183 R N 2.181 122.523 120.500 -0.263 0.000 2.323 183 R HA 0.175 4.520 4.340 0.008 0.000 0.198 183 R C 0.281 176.436 176.300 -0.241 0.000 0.988 183 R CA 0.509 56.496 56.100 -0.188 0.000 1.041 183 R CB 0.298 30.534 30.300 -0.106 0.000 0.926 183 R HN 0.421 nan 8.270 nan 0.000 0.476 184 R N -0.111 120.092 120.500 -0.495 0.000 2.950 184 R HA 0.090 4.435 4.340 0.008 0.000 0.253 184 R C -0.127 176.275 176.300 0.170 0.000 1.168 184 R CA -0.592 55.412 56.100 -0.161 0.000 1.014 184 R CB 0.687 30.901 30.300 -0.143 0.000 1.228 184 R HN 0.003 nan 8.270 nan 0.000 0.487 185 D N -0.845 119.609 120.400 0.090 0.000 2.369 185 D HA -0.020 4.625 4.640 0.008 0.000 0.211 185 D C -0.165 175.901 176.300 -0.389 0.000 1.077 185 D CA 0.108 54.047 54.000 -0.101 0.000 0.842 185 D CB 0.317 40.991 40.800 -0.210 0.000 0.947 185 D HN 0.483 nan 8.370 nan 0.000 0.509 186 T N -1.671 112.886 114.554 0.005 0.000 2.893 186 T HA 0.520 4.875 4.350 0.008 0.000 0.293 186 T C -0.289 174.608 174.700 0.328 0.000 1.027 186 T CA -1.109 61.003 62.100 0.020 0.000 0.988 186 T CB 1.907 70.762 68.868 -0.021 0.000 1.043 186 T HN -0.149 nan 8.240 nan 0.000 0.461 187 L N 2.441 123.817 121.223 0.254 0.000 2.395 187 L HA 0.456 4.801 4.340 0.008 0.000 0.269 187 L C 1.841 178.750 176.870 0.065 0.000 1.133 187 L CA -0.092 54.813 54.840 0.108 0.000 0.812 187 L CB 0.616 42.720 42.059 0.075 0.000 1.125 187 L HN 0.837 nan 8.230 nan 0.000 0.452 188 R N 1.545 122.052 120.500 0.011 0.000 2.193 188 R HA 0.099 4.444 4.340 0.008 0.000 0.213 188 R C 0.634 176.937 176.300 0.005 0.000 1.055 188 R CA 0.446 56.565 56.100 0.032 0.000 0.995 188 R CB 0.049 30.378 30.300 0.049 0.000 0.893 188 R HN 0.751 nan 8.270 nan 0.000 0.459 189 A N 2.673 125.479 122.820 -0.024 0.000 2.520 189 A HA -0.009 4.316 4.320 0.008 0.000 0.235 189 A C -0.007 177.559 177.584 -0.030 0.000 1.065 189 A CA -0.363 51.653 52.037 -0.035 0.000 0.764 189 A CB -0.155 18.806 19.000 -0.065 0.000 1.002 189 A HN 0.503 nan 8.150 nan 0.000 0.502 190 N N 1.069 119.752 118.700 -0.029 0.000 2.381 190 N HA -0.008 4.737 4.740 0.008 0.000 0.241 190 N C 0.917 176.409 175.510 -0.029 0.000 1.279 190 N CA 0.191 53.228 53.050 -0.022 0.000 0.896 190 N CB 0.522 38.997 38.487 -0.019 0.000 1.118 190 N HN 0.672 nan 8.380 nan 0.000 0.438 191 K N 0.702 121.094 120.400 -0.014 0.000 2.089 191 K HA -0.181 4.144 4.320 0.008 0.000 0.210 191 K C 1.263 177.853 176.600 -0.016 0.000 1.048 191 K CA 1.711 57.994 56.287 -0.006 0.000 0.926 191 K CB -0.416 32.087 32.500 0.005 0.000 0.714 191 K HN 0.531 nan 8.250 nan 0.000 0.448 192 V N 1.187 121.089 119.914 -0.020 0.000 2.270 192 V HA -0.215 3.910 4.120 0.008 0.000 0.245 192 V C 2.611 178.680 176.094 -0.042 0.000 1.043 192 V CA 1.927 64.215 62.300 -0.021 0.000 1.014 192 V CB -0.893 30.920 31.823 -0.016 0.000 0.645 192 V HN 0.460 nan 8.190 nan 0.000 0.447 193 A N -0.780 122.006 122.820 -0.057 0.000 1.940 193 A HA -0.285 4.040 4.320 0.008 0.000 0.219 193 A C 2.197 179.693 177.584 -0.147 0.000 1.176 193 A CA 1.958 53.947 52.037 -0.081 0.000 0.631 193 A CB -0.483 18.472 19.000 -0.075 0.000 0.814 193 A HN 0.645 nan 8.150 nan 0.000 0.446 194 Q N -0.812 118.874 119.800 -0.190 0.000 2.084 194 Q HA -0.109 4.236 4.340 0.008 0.000 0.202 194 Q C 2.449 178.215 176.000 -0.391 0.000 0.978 194 Q CA 1.382 56.931 55.803 -0.423 0.000 0.844 194 Q CB -0.359 28.206 28.738 -0.287 0.000 0.898 194 Q HN 0.690 nan 8.270 nan 0.000 0.426 195 A N 1.145 123.905 122.820 -0.099 0.000 1.930 195 A HA -0.162 4.163 4.320 0.008 0.000 0.217 195 A C 1.996 179.590 177.584 0.017 0.000 1.175 195 A CA 1.070 53.127 52.037 0.033 0.000 0.627 195 A CB -0.306 18.724 19.000 0.049 0.000 0.815 195 A HN 0.189 nan 8.150 nan 0.000 0.443 196 R N -0.579 119.903 120.500 -0.030 0.000 2.092 196 R HA -0.045 4.300 4.340 0.008 0.000 0.231 196 R C 2.417 178.716 176.300 -0.001 0.000 1.119 196 R CA 1.201 57.295 56.100 -0.011 0.000 0.970 196 R CB -0.352 29.935 30.300 -0.022 0.000 0.864 196 R HN 0.510 nan 8.270 nan 0.000 0.440 197 A N 0.289 123.072 122.820 -0.061 0.000 1.930 197 A HA -0.052 4.273 4.320 0.008 0.000 0.215 197 A C 1.891 179.578 177.584 0.172 0.000 1.176 197 A CA 0.820 52.867 52.037 0.018 0.000 0.632 197 A CB -0.560 18.445 19.000 0.007 0.000 0.819 197 A HN 0.256 nan 8.150 nan 0.000 0.445 198 F N -0.047 119.987 119.950 0.139 0.000 2.333 198 F HA -0.094 4.439 4.527 0.010 0.000 0.300 198 F C 2.532 178.393 175.800 0.101 0.000 1.083 198 F CA 0.435 58.502 58.000 0.112 0.000 1.395 198 F CB 0.097 39.101 39.000 0.007 0.000 1.056 198 F HN 0.306 nan 8.300 nan 0.000 0.529 199 A N -0.851 122.102 122.820 0.223 0.000 2.178 199 A HA -0.034 4.291 4.320 0.008 0.000 0.211 199 A C 0.840 178.485 177.584 0.102 0.000 1.157 199 A CA 0.053 52.173 52.037 0.137 0.000 0.780 199 A CB -0.382 18.672 19.000 0.090 0.000 0.828 199 A HN 0.177 nan 8.150 nan 0.000 0.476 200 N N 1.115 119.881 118.700 0.110 0.000 2.406 200 N HA 0.160 4.905 4.740 0.008 0.000 0.251 200 N C -1.981 173.570 175.510 0.069 0.000 1.069 200 N CA -1.705 51.383 53.050 0.062 0.000 0.947 200 N CB 1.444 39.953 38.487 0.038 0.000 1.111 200 N HN 0.078 nan 8.380 nan 0.000 0.497 201 P HA -0.001 nan 4.420 nan 0.000 0.237 201 P C 0.279 177.587 177.300 0.014 0.000 1.178 201 P CA 0.805 63.928 63.100 0.039 0.000 0.766 201 P CB 0.451 32.164 31.700 0.023 0.000 0.876 202 K N -0.808 119.586 120.400 -0.010 0.000 2.444 202 K HA 0.198 4.523 4.320 0.008 0.000 0.193 202 K C 0.929 177.491 176.600 -0.064 0.000 1.024 202 K CA 0.237 56.501 56.287 -0.038 0.000 1.077 202 K CB -0.061 32.405 32.500 -0.056 0.000 0.833 202 K HN 0.278 nan 8.250 nan 0.000 0.517 203 M N 1.238 120.808 119.600 -0.051 0.000 2.268 203 M HA 0.278 4.763 4.480 0.008 0.000 0.344 203 M C -0.493 175.729 176.300 -0.130 0.000 1.106 203 M CA -0.298 54.913 55.300 -0.150 0.000 1.010 203 M CB 1.731 34.231 32.600 -0.167 0.000 1.649 203 M HN -0.213 nan 8.290 nan 0.000 0.443 204 K N 1.993 122.214 120.400 -0.298 0.000 2.340 204 K HA 0.768 5.093 4.320 0.008 0.000 0.244 204 K C -1.562 174.718 176.600 -0.533 0.000 0.973 204 K CA -0.655 55.519 56.287 -0.188 0.000 0.828 204 K CB 2.353 34.794 32.500 -0.099 0.000 1.226 204 K HN 0.390 nan 8.250 nan 0.000 0.437 205 F N 1.271 121.124 119.950 -0.161 0.000 2.540 205 F HA 0.493 5.025 4.527 0.007 0.000 0.317 205 F C -0.191 175.258 175.800 -0.584 0.000 1.104 205 F CA -0.778 56.944 58.000 -0.464 0.000 0.913 205 F CB 1.333 39.898 39.000 -0.723 0.000 1.170 205 F HN 0.161 nan 8.300 nan 0.000 0.450 206 I N 2.250 122.563 120.570 -0.428 0.000 2.389 206 I HA 0.325 4.500 4.170 0.008 0.000 0.288 206 I C -1.096 174.842 176.117 -0.298 0.000 0.999 206 I CA -0.556 60.570 61.300 -0.291 0.000 1.129 206 I CB 1.246 39.179 38.000 -0.112 0.000 1.288 206 I HN 0.556 nan 8.210 nan 0.000 0.444 207 W N 3.970 125.358 121.300 0.147 0.000 2.497 207 W HA 0.365 5.030 4.660 0.007 0.000 0.359 207 W C 0.455 177.010 176.519 0.061 0.000 1.131 207 W CA -0.328 57.094 57.345 0.128 0.000 1.280 207 W CB 0.517 30.042 29.460 0.107 0.000 1.319 207 W HN 0.471 nan 8.180 nan 0.000 0.626 208 D N 0.842 121.423 120.400 0.302 0.000 2.751 208 D HA -0.157 4.488 4.640 0.008 0.000 0.233 208 D C -0.638 175.711 176.300 0.083 0.000 1.149 208 D CA 1.174 55.255 54.000 0.135 0.000 0.682 208 D CB -1.372 39.505 40.800 0.128 0.000 1.068 208 D HN 0.276 nan 8.370 nan 0.000 0.429 209 T N -0.294 114.301 114.554 0.068 0.000 2.916 209 T HA 0.676 5.031 4.350 0.008 0.000 0.298 209 T C -0.307 174.411 174.700 0.031 0.000 1.031 209 T CA -0.250 61.878 62.100 0.046 0.000 0.993 209 T CB 2.215 71.110 68.868 0.045 0.000 1.045 209 T HN 0.227 nan 8.240 nan 0.000 0.454 210 A N 2.283 125.117 122.820 0.023 0.000 2.340 210 A HA 0.805 5.130 4.320 0.008 0.000 0.331 210 A C -0.292 177.302 177.584 0.016 0.000 1.140 210 A CA -0.646 51.403 52.037 0.020 0.000 0.801 210 A CB 0.894 19.904 19.000 0.016 0.000 1.234 210 A HN 0.682 nan 8.150 nan 0.000 0.469 211 V N 2.283 122.206 119.914 0.015 0.000 2.461 211 V HA 0.171 4.296 4.120 0.008 0.000 0.275 211 V C 0.732 176.830 176.094 0.007 0.000 1.047 211 V CA 0.232 62.535 62.300 0.006 0.000 0.955 211 V CB 0.757 32.580 31.823 0.001 0.000 0.988 211 V HN 1.102 nan 8.190 nan 0.000 0.471 212 E N 2.774 122.977 120.200 0.004 0.000 2.413 212 E HA 0.198 4.553 4.350 0.008 0.000 0.203 212 E C 0.429 177.033 176.600 0.008 0.000 0.957 212 E CA 0.137 56.541 56.400 0.006 0.000 0.950 212 E CB 1.134 30.837 29.700 0.006 0.000 0.957 212 E HN 0.801 nan 8.360 nan 0.000 0.497 213 E N 0.505 120.708 120.200 0.004 0.000 2.375 213 E HA 0.354 4.709 4.350 0.008 0.000 0.280 213 E C -1.659 174.938 176.600 -0.005 0.000 0.972 213 E CA -0.434 55.972 56.400 0.010 0.000 0.782 213 E CB 1.689 31.395 29.700 0.011 0.000 1.229 213 E HN -0.079 nan 8.360 nan 0.000 0.439 214 I N 2.948 123.521 120.570 0.005 0.000 2.433 214 I HA 0.333 4.508 4.170 0.008 0.000 0.292 214 I C -0.586 175.478 176.117 -0.088 0.000 1.001 214 I CA -0.557 60.713 61.300 -0.050 0.000 1.119 214 I CB 1.842 39.829 38.000 -0.022 0.000 1.289 214 I HN 0.479 nan 8.210 nan 0.000 0.438 215 Q N 3.461 123.125 119.800 -0.226 0.000 2.496 215 Q HA 0.942 5.287 4.340 0.008 0.000 0.286 215 Q C -0.242 175.369 176.000 -0.647 0.000 1.103 215 Q CA -0.867 54.771 55.803 -0.274 0.000 0.813 215 Q CB 2.629 31.308 28.738 -0.098 0.000 1.444 215 Q HN 0.824 nan 8.270 nan 0.000 0.443 216 G N -1.318 107.176 108.800 -0.510 0.000 2.321 216 G HA2 0.527 4.492 3.960 0.008 0.000 0.296 216 G HA3 0.527 4.492 3.960 0.008 0.000 0.296 216 G C -1.029 173.966 174.900 0.158 0.000 1.287 216 G CA -0.094 44.776 45.100 -0.383 0.000 0.846 216 G HN 0.646 nan 8.290 nan 0.000 0.508 217 A N -1.032 121.925 122.820 0.227 0.000 2.083 217 A HA 0.487 4.812 4.320 0.008 0.000 0.210 217 A C 1.609 179.376 177.584 0.304 0.000 2.137 217 A CA 1.654 53.836 52.037 0.242 0.000 1.008 217 A CB -0.123 18.954 19.000 0.129 0.000 1.306 217 A HN 0.784 nan 8.150 nan 0.000 0.632 218 D N -0.217 120.334 120.400 0.251 0.000 2.380 218 D HA 0.101 4.746 4.640 0.008 0.000 0.212 218 D C 0.844 177.335 176.300 0.318 0.000 1.021 218 D CA 1.221 55.352 54.000 0.218 0.000 0.884 218 D CB -0.083 40.798 40.800 0.134 0.000 1.001 218 D HN 0.425 nan 8.370 nan 0.000 0.506 219 S N -0.508 115.388 115.700 0.326 0.000 2.661 219 S HA 0.535 5.010 4.470 0.008 0.000 0.285 219 S C -0.351 174.280 174.600 0.050 0.000 1.138 219 S CA -0.907 57.475 58.200 0.304 0.000 0.855 219 S CB 1.830 65.171 63.200 0.234 0.000 1.136 219 S HN -0.076 nan 8.310 nan 0.000 0.484 220 V N 2.702 122.551 119.914 -0.109 0.000 2.694 220 V HA 0.217 4.342 4.120 0.008 0.000 0.306 220 V C 1.404 177.382 176.094 -0.193 0.000 1.054 220 V CA 1.022 63.100 62.300 -0.370 0.000 1.161 220 V CB 0.649 32.330 31.823 -0.236 0.000 0.916 220 V HN 1.162 nan 8.190 nan 0.000 0.490 221 S N 1.833 117.388 115.700 -0.241 0.000 2.649 221 S HA 0.517 4.992 4.470 0.008 0.000 0.246 221 S C 0.431 174.964 174.600 -0.112 0.000 1.057 221 S CA 0.260 58.386 58.200 -0.122 0.000 1.051 221 S CB 0.951 64.097 63.200 -0.089 0.000 1.018 221 S HN 1.321 nan 8.310 nan 0.000 0.569 222 G N 0.706 109.415 108.800 -0.151 0.000 2.506 222 G HA2 0.527 4.492 3.960 0.008 0.000 0.292 222 G HA3 0.527 4.492 3.960 0.008 0.000 0.292 222 G C -1.597 173.235 174.900 -0.113 0.000 1.425 222 G CA -0.081 44.954 45.100 -0.107 0.000 0.788 222 G HN 1.117 nan 8.290 nan 0.000 0.490 223 V N -2.329 117.540 119.914 -0.075 0.000 2.925 223 V HA 0.873 4.998 4.120 0.008 0.000 0.311 223 V C -0.619 175.452 176.094 -0.037 0.000 1.104 223 V CA -1.262 61.002 62.300 -0.059 0.000 0.954 223 V CB 1.881 33.673 31.823 -0.052 0.000 1.022 223 V HN 0.962 nan 8.190 nan 0.000 0.427 224 K N 3.287 123.672 120.400 -0.025 0.000 2.206 224 K HA 0.789 5.114 4.320 0.008 0.000 0.264 224 K C -1.378 175.217 176.600 -0.008 0.000 0.967 224 K CA -0.722 55.556 56.287 -0.014 0.000 0.844 224 K CB 1.508 34.004 32.500 -0.008 0.000 1.099 224 K HN 0.848 nan 8.250 nan 0.000 0.441 225 L N 3.022 124.242 121.223 -0.005 0.000 2.333 225 L HA 0.621 4.966 4.340 0.008 0.000 0.269 225 L C -0.492 176.382 176.870 0.007 0.000 1.010 225 L CA -1.234 53.607 54.840 0.001 0.000 0.818 225 L CB 1.900 43.959 42.059 -0.000 0.000 1.306 225 L HN 0.579 nan 8.230 nan 0.000 0.430 226 R N 1.443 121.949 120.500 0.011 0.000 2.502 226 R HA 0.275 4.620 4.340 0.008 0.000 0.300 226 R C -0.836 175.476 176.300 0.021 0.000 0.984 226 R CA -0.449 55.659 56.100 0.014 0.000 0.882 226 R CB 1.077 31.384 30.300 0.012 0.000 1.180 226 R HN 0.601 nan 8.270 nan 0.000 0.444 227 N N 5.357 124.072 118.700 0.025 0.000 2.452 227 N HA 0.033 4.778 4.740 0.008 0.000 0.266 227 N C 0.344 175.871 175.510 0.028 0.000 1.175 227 N CA 0.190 53.261 53.050 0.034 0.000 0.945 227 N CB 0.784 39.294 38.487 0.038 0.000 1.063 227 N HN 0.776 nan 8.380 nan 0.000 0.472 228 L N 3.468 124.708 121.223 0.029 0.000 2.313 228 L HA -0.027 4.318 4.340 0.008 0.000 0.214 228 L C 2.021 178.902 176.870 0.018 0.000 1.119 228 L CA 0.733 55.585 54.840 0.020 0.000 0.809 228 L CB 0.000 42.068 42.059 0.015 0.000 0.933 228 L HN 0.523 nan 8.230 nan 0.000 0.449 229 K N -0.324 120.091 120.400 0.024 0.000 2.067 229 K HA -0.044 4.281 4.320 0.008 0.000 0.203 229 K C 2.030 178.640 176.600 0.018 0.000 1.048 229 K CA 1.744 58.043 56.287 0.020 0.000 0.954 229 K CB -0.022 32.493 32.500 0.024 0.000 0.737 229 K HN 0.317 nan 8.250 nan 0.000 0.444 230 T N -3.388 111.179 114.554 0.021 0.000 3.014 230 T HA 0.198 4.553 4.350 0.008 0.000 0.250 230 T C 1.464 176.174 174.700 0.016 0.000 1.060 230 T CA 0.555 62.666 62.100 0.018 0.000 1.040 230 T CB 0.671 69.552 68.868 0.022 0.000 0.971 230 T HN 0.335 nan 8.240 nan 0.000 0.497 231 G N 1.617 110.427 108.800 0.016 0.000 2.179 231 G HA2 -0.296 3.669 3.960 0.008 0.000 0.260 231 G HA3 -0.296 3.669 3.960 0.008 0.000 0.260 231 G C -0.118 174.790 174.900 0.014 0.000 0.977 231 G CA 0.295 45.403 45.100 0.014 0.000 0.641 231 G HN 0.908 nan 8.290 nan 0.000 0.533 232 E N 0.497 120.707 120.200 0.017 0.000 2.529 232 E HA 0.297 4.652 4.350 0.008 0.000 0.259 232 E C 0.199 176.807 176.600 0.014 0.000 0.966 232 E CA -0.028 56.381 56.400 0.016 0.000 0.937 232 E CB 0.447 30.159 29.700 0.020 0.000 0.923 232 E HN 0.218 nan 8.360 nan 0.000 0.468 233 V N 3.894 123.814 119.914 0.011 0.000 2.472 233 V HA 0.364 4.489 4.120 0.008 0.000 0.290 233 V C -0.236 175.862 176.094 0.007 0.000 1.037 233 V CA -0.518 61.787 62.300 0.008 0.000 0.908 233 V CB 1.822 33.649 31.823 0.007 0.000 0.985 233 V HN 0.642 nan 8.190 nan 0.000 0.454 234 S N 2.502 118.205 115.700 0.004 0.000 2.548 234 S HA 0.526 5.001 4.470 0.008 0.000 0.276 234 S C -0.946 173.651 174.600 -0.005 0.000 1.129 234 S CA -0.656 57.545 58.200 0.001 0.000 0.931 234 S CB 2.055 65.257 63.200 0.003 0.000 1.068 234 S HN 0.864 nan 8.310 nan 0.000 0.480 235 E N 2.241 122.436 120.200 -0.007 0.000 2.166 235 E HA 0.590 4.945 4.350 0.008 0.000 0.275 235 E C -1.499 175.090 176.600 -0.018 0.000 0.941 235 E CA -0.522 55.870 56.400 -0.014 0.000 0.784 235 E CB 0.834 30.526 29.700 -0.013 0.000 1.115 235 E HN 0.533 nan 8.360 nan 0.000 0.399 236 L N 3.677 124.885 121.223 -0.026 0.000 2.376 236 L HA 0.709 5.054 4.340 0.008 0.000 0.275 236 L C -0.724 176.124 176.870 -0.037 0.000 0.987 236 L CA -0.896 53.926 54.840 -0.029 0.000 0.828 236 L CB 1.472 43.511 42.059 -0.033 0.000 1.249 236 L HN 0.805 nan 8.230 nan 0.000 0.409 237 A N 3.205 126.004 122.820 -0.034 0.000 2.401 237 A HA 0.595 4.920 4.320 0.008 0.000 0.259 237 A C -0.081 177.479 177.584 -0.040 0.000 1.103 237 A CA 0.074 52.088 52.037 -0.038 0.000 0.789 237 A CB 0.910 19.893 19.000 -0.029 0.000 1.035 237 A HN 0.679 nan 8.150 nan 0.000 0.491 238 T N 0.067 114.593 114.554 -0.047 0.000 2.885 238 T HA 0.361 4.716 4.350 0.008 0.000 0.322 238 T C -0.365 174.315 174.700 -0.033 0.000 1.387 238 T CA -0.512 61.562 62.100 -0.042 0.000 1.041 238 T CB 1.199 70.034 68.868 -0.056 0.000 1.287 238 T HN 0.596 nan 8.240 nan 0.000 0.491 239 D N 1.461 121.863 120.400 0.005 0.000 2.277 239 D HA 0.230 4.875 4.640 0.008 0.000 0.209 239 D C 0.947 177.314 176.300 0.112 0.000 0.970 239 D CA 0.501 54.550 54.000 0.081 0.000 0.874 239 D CB 0.562 41.454 40.800 0.152 0.000 0.982 239 D HN 0.660 nan 8.370 nan 0.000 0.504 240 G N -0.106 108.647 108.800 -0.078 0.000 2.672 240 G HA2 0.505 4.470 3.960 0.008 0.000 0.292 240 G HA3 0.505 4.470 3.960 0.008 0.000 0.292 240 G C -1.486 173.291 174.900 -0.205 0.000 1.375 240 G CA -0.377 44.554 45.100 -0.282 0.000 0.890 240 G HN -0.071 nan 8.290 nan 0.000 0.476 241 V N 0.804 120.540 119.914 -0.296 0.000 2.443 241 V HA 0.468 4.593 4.120 0.008 0.000 0.293 241 V C -1.291 174.575 176.094 -0.379 0.000 1.021 241 V CA -0.608 61.569 62.300 -0.204 0.000 0.848 241 V CB 1.098 32.812 31.823 -0.182 0.000 0.998 241 V HN 0.554 nan 8.190 nan 0.000 0.424 242 F N 5.042 124.842 119.950 -0.249 0.000 2.388 242 F HA 0.595 5.127 4.527 0.009 0.000 0.358 242 F C 0.286 175.792 175.800 -0.490 0.000 1.122 242 F CA -0.617 57.159 58.000 -0.373 0.000 1.056 242 F CB 1.378 40.289 39.000 -0.148 0.000 1.155 242 F HN 0.269 nan 8.300 nan 0.000 0.461 243 I N 4.614 124.847 120.570 -0.563 0.000 2.315 243 I HA 0.251 4.426 4.170 0.008 0.000 0.291 243 I C -0.875 174.848 176.117 -0.657 0.000 1.006 243 I CA -0.270 60.782 61.300 -0.412 0.000 1.265 243 I CB 0.746 38.615 38.000 -0.218 0.000 1.387 243 I HN 0.479 nan 8.210 nan 0.000 0.475 244 F N 7.347 127.331 119.950 0.058 0.000 2.622 244 F HA 0.329 4.862 4.527 0.010 0.000 0.338 244 F C 0.723 176.553 175.800 0.050 0.000 1.334 244 F CA -0.465 57.570 58.000 0.057 0.000 1.179 244 F CB 0.597 39.640 39.000 0.072 0.000 1.471 244 F HN 0.389 nan 8.300 nan 0.000 0.576 245 I N -0.787 119.858 120.570 0.125 0.000 3.762 245 I HA 0.792 4.967 4.170 0.008 0.000 0.333 245 I C 0.592 176.755 176.117 0.076 0.000 1.566 245 I CA -0.314 61.049 61.300 0.104 0.000 1.129 245 I CB 0.269 38.315 38.000 0.077 0.000 1.218 245 I HN 0.402 nan 8.210 nan 0.000 0.456 246 G N 1.125 109.978 108.800 0.089 0.000 2.661 246 G HA2 -0.111 3.854 3.960 0.008 0.000 0.685 246 G HA3 -0.111 3.854 3.960 0.008 0.000 0.685 246 G C -1.286 173.604 174.900 -0.016 0.000 1.298 246 G CA -0.737 44.435 45.100 0.120 0.000 0.855 246 G HN 0.598 nan 8.290 nan 0.000 0.560 247 H N -2.074 117.080 119.070 0.140 0.000 2.747 247 H HA 0.651 5.213 4.556 0.009 0.000 0.371 247 H C -0.229 175.115 175.328 0.026 0.000 1.161 247 H CA -0.504 55.613 56.048 0.115 0.000 1.167 247 H CB 2.205 32.092 29.762 0.208 0.000 1.732 247 H HN 0.511 nan 8.280 nan 0.000 0.544 248 V N 4.091 124.065 119.914 0.100 0.000 2.275 248 V HA 0.265 4.390 4.120 0.008 0.000 0.272 248 V C -2.340 173.717 176.094 -0.060 0.000 1.028 248 V CA -1.863 60.437 62.300 0.000 0.000 0.810 248 V CB 0.663 32.488 31.823 0.002 0.000 1.043 248 V HN 0.632 nan 8.190 nan 0.000 0.453 249 P HA 0.076 nan 4.420 nan 0.000 0.266 249 P C -0.109 177.131 177.300 -0.100 0.000 1.195 249 P CA 0.021 62.939 63.100 -0.304 0.000 0.768 249 P CB 0.399 31.717 31.700 -0.637 0.000 0.838 250 N N 1.868 120.564 118.700 -0.007 0.000 2.968 250 N HA 0.074 4.819 4.740 0.008 0.000 0.271 250 N C 0.388 176.003 175.510 0.175 0.000 1.174 250 N CA 0.462 53.580 53.050 0.114 0.000 1.096 250 N CB -0.161 38.416 38.487 0.149 0.000 1.403 250 N HN 0.337 nan 8.380 nan 0.000 0.522 251 T N -1.178 113.394 114.554 0.030 0.000 3.080 251 T HA 0.194 4.549 4.350 0.008 0.000 0.280 251 T C 1.553 176.106 174.700 -0.245 0.000 0.926 251 T CA 0.117 62.105 62.100 -0.187 0.000 0.883 251 T CB 0.456 69.239 68.868 -0.143 0.000 1.194 251 T HN 0.378 nan 8.240 nan 0.000 0.541 252 A N 1.327 124.127 122.820 -0.032 0.000 1.933 252 A HA 0.040 4.365 4.320 0.008 0.000 0.218 252 A C 1.686 179.273 177.584 0.005 0.000 1.175 252 A CA 1.516 53.554 52.037 0.002 0.000 0.628 252 A CB -1.001 18.044 19.000 0.074 0.000 0.814 252 A HN 0.720 nan 8.150 nan 0.000 0.444 253 F N -2.084 117.876 119.950 0.016 0.000 2.641 253 F HA 0.207 4.739 4.527 0.009 0.000 0.298 253 F C 1.124 176.936 175.800 0.020 0.000 1.146 253 F CA 0.937 58.949 58.000 0.019 0.000 1.464 253 F CB -0.204 38.810 39.000 0.023 0.000 1.101 253 F HN -0.003 nan 8.300 nan 0.000 0.585 254 V N -0.095 119.481 119.914 -0.563 0.000 3.276 254 V HA 0.131 4.256 4.120 0.008 0.000 0.319 254 V C 1.852 177.815 176.094 -0.217 0.000 1.476 254 V CA -0.209 61.842 62.300 -0.414 0.000 1.097 254 V CB -0.114 31.309 31.823 -0.667 0.000 0.988 254 V HN 0.345 nan 8.190 nan 0.000 0.473 255 K N 0.438 120.741 120.400 -0.161 0.000 2.127 255 K HA -0.202 4.123 4.320 0.008 0.000 0.208 255 K C 1.038 177.607 176.600 -0.052 0.000 1.047 255 K CA 2.214 58.447 56.287 -0.089 0.000 0.927 255 K CB 0.127 32.595 32.500 -0.053 0.000 0.716 255 K HN 0.516 nan 8.250 nan 0.000 0.450 256 D N -1.383 118.996 120.400 -0.035 0.000 2.369 256 D HA 0.002 4.647 4.640 0.008 0.000 0.211 256 D C 1.142 177.441 176.300 -0.002 0.000 1.077 256 D CA 0.627 54.619 54.000 -0.012 0.000 0.842 256 D CB 0.944 41.744 40.800 0.001 0.000 0.947 256 D HN 0.390 nan 8.370 nan 0.000 0.509 257 T N -2.516 112.031 114.554 -0.012 0.000 3.042 257 T HA 0.174 4.529 4.350 0.008 0.000 0.245 257 T C 0.838 175.538 174.700 0.000 0.000 1.029 257 T CA -0.073 62.037 62.100 0.017 0.000 1.120 257 T CB 0.626 69.523 68.868 0.048 0.000 0.917 257 T HN -0.066 nan 8.240 nan 0.000 0.467 258 V N 1.421 121.314 119.914 -0.036 0.000 2.864 258 V HA 0.681 4.806 4.120 0.008 0.000 0.314 258 V C -0.497 175.576 176.094 -0.035 0.000 1.073 258 V CA -1.009 61.268 62.300 -0.040 0.000 0.956 258 V CB 2.082 33.869 31.823 -0.061 0.000 1.023 258 V HN 0.449 nan 8.190 nan 0.000 0.435 259 S N 5.580 121.269 115.700 -0.019 0.000 2.465 259 S HA 0.460 4.935 4.470 0.008 0.000 0.280 259 S C -0.588 174.011 174.600 -0.002 0.000 1.232 259 S CA -0.274 57.922 58.200 -0.007 0.000 1.066 259 S CB -0.747 62.456 63.200 0.005 0.000 0.929 259 S HN 0.494 nan 8.310 nan 0.000 0.494 260 L N 4.953 126.172 121.223 -0.007 0.000 2.330 260 L HA 0.609 4.954 4.340 0.008 0.000 0.271 260 L C 0.723 177.602 176.870 0.015 0.000 1.013 260 L CA -1.198 53.645 54.840 0.005 0.000 0.816 260 L CB 1.205 43.251 42.059 -0.022 0.000 1.287 260 L HN 0.532 nan 8.230 nan 0.000 0.435 261 R N 0.303 120.825 120.500 0.036 0.000 2.726 261 R HA 0.051 4.396 4.340 0.008 0.000 0.272 261 R C 0.383 176.688 176.300 0.008 0.000 1.097 261 R CA -0.600 55.511 56.100 0.018 0.000 1.198 261 R CB 0.500 30.806 30.300 0.012 0.000 1.114 261 R HN 0.557 nan 8.270 nan 0.000 0.550 262 D N 1.110 121.506 120.400 -0.006 0.000 2.218 262 D HA -0.137 4.508 4.640 0.008 0.000 0.204 262 D C 0.858 177.161 176.300 0.005 0.000 0.976 262 D CA 1.327 55.325 54.000 -0.004 0.000 0.853 262 D CB -0.129 40.666 40.800 -0.009 0.000 0.939 262 D HN 0.564 nan 8.370 nan 0.000 0.481 263 D N -0.823 119.588 120.400 0.018 0.000 2.349 263 D HA 0.065 4.710 4.640 0.008 0.000 0.224 263 D C 1.578 177.901 176.300 0.040 0.000 1.029 263 D CA 0.815 54.852 54.000 0.062 0.000 0.879 263 D CB -0.093 40.771 40.800 0.107 0.000 0.906 263 D HN 0.212 nan 8.370 nan 0.000 0.528 264 G N -0.826 107.975 108.800 0.002 0.000 2.241 264 G HA2 -0.317 3.648 3.960 0.008 0.000 0.244 264 G HA3 -0.317 3.648 3.960 0.008 0.000 0.244 264 G C 0.016 174.846 174.900 -0.118 0.000 0.998 264 G CA 0.063 45.115 45.100 -0.080 0.000 0.621 264 G HN 0.398 nan 8.290 nan 0.000 0.519 265 Y N 0.769 121.076 120.300 0.011 0.000 2.480 265 Y HA 0.364 4.921 4.550 0.012 0.000 0.338 265 Y C 1.397 177.318 175.900 0.035 0.000 1.220 265 Y CA -0.078 58.051 58.100 0.049 0.000 1.430 265 Y CB 0.861 39.391 38.460 0.117 0.000 1.311 265 Y HN 0.096 nan 8.280 nan 0.000 0.575 266 V N 3.289 123.312 119.914 0.183 0.000 2.529 266 V HA -0.089 4.036 4.120 0.008 0.000 0.292 266 V C 0.103 176.283 176.094 0.143 0.000 1.028 266 V CA -0.375 61.988 62.300 0.106 0.000 1.074 266 V CB 0.408 32.270 31.823 0.065 0.000 0.958 266 V HN 0.662 nan 8.190 nan 0.000 0.481 267 D N 4.500 124.961 120.400 0.101 0.000 2.401 267 D HA 0.347 4.992 4.640 0.008 0.000 0.254 267 D C -0.212 176.149 176.300 0.102 0.000 1.192 267 D CA 0.133 54.196 54.000 0.104 0.000 0.885 267 D CB 0.918 41.759 40.800 0.068 0.000 1.147 267 D HN 0.498 nan 8.370 nan 0.000 0.478 268 V N 1.663 121.650 119.914 0.121 0.000 3.001 268 V HA 0.764 4.889 4.120 0.008 0.000 0.314 268 V C -0.606 175.566 176.094 0.130 0.000 1.099 268 V CA -1.105 61.269 62.300 0.123 0.000 0.989 268 V CB 2.201 34.092 31.823 0.112 0.000 1.040 268 V HN 0.354 nan 8.190 nan 0.000 0.434 269 R N 0.783 121.385 120.500 0.170 0.000 2.670 269 R HA 0.453 4.798 4.340 0.008 0.000 0.289 269 R C -0.822 175.626 176.300 0.246 0.000 0.965 269 R CA -0.443 55.762 56.100 0.175 0.000 0.899 269 R CB 1.063 31.449 30.300 0.144 0.000 1.173 269 R HN 1.010 nan 8.270 nan 0.000 0.456 270 D N 2.422 122.928 120.400 0.177 0.000 2.708 270 D HA -0.215 4.430 4.640 0.008 0.000 0.236 270 D C 0.049 176.403 176.300 0.090 0.000 1.146 270 D CA 1.543 55.641 54.000 0.163 0.000 0.662 270 D CB -0.443 40.522 40.800 0.274 0.000 1.059 270 D HN 0.849 nan 8.370 nan 0.000 0.428 271 E N -2.766 117.470 120.200 0.060 0.000 4.250 271 E HA -0.322 4.033 4.350 0.008 0.000 0.325 271 E C 1.515 178.116 176.600 0.000 0.000 0.640 271 E CA 1.846 58.254 56.400 0.014 0.000 1.343 271 E CB -1.051 28.632 29.700 -0.028 0.000 1.759 271 E HN 0.728 nan 8.360 nan 0.000 0.401 272 I N -4.360 116.194 120.570 -0.027 0.000 4.774 272 I HA 0.169 4.344 4.170 0.008 0.000 0.330 272 I C 0.307 176.441 176.117 0.028 0.000 1.287 272 I CA -0.372 60.896 61.300 -0.053 0.000 1.311 272 I CB 0.404 38.280 38.000 -0.206 0.000 1.315 272 I HN -0.129 nan 8.210 nan 0.000 0.459 273 Y N 4.049 124.446 120.300 0.162 0.000 2.359 273 Y HA 0.430 4.984 4.550 0.006 0.000 0.334 273 Y C 1.384 177.303 175.900 0.031 0.000 1.058 273 Y CA -0.119 58.046 58.100 0.109 0.000 1.244 273 Y CB 0.977 39.492 38.460 0.091 0.000 1.187 273 Y HN 0.189 nan 8.280 nan 0.000 0.510 274 T N -1.774 112.845 114.554 0.109 0.000 2.888 274 T HA 0.146 4.501 4.350 0.008 0.000 0.283 274 T C 0.907 175.623 174.700 0.026 0.000 1.013 274 T CA -0.394 61.732 62.100 0.043 0.000 0.938 274 T CB 0.574 69.428 68.868 -0.022 0.000 1.298 274 T HN 0.733 nan 8.240 nan 0.000 0.580 275 N N -0.716 117.985 118.700 0.000 0.000 2.515 275 N HA 0.035 4.780 4.740 0.008 0.000 0.185 275 N C 0.079 175.564 175.510 -0.042 0.000 1.109 275 N CA 0.203 53.246 53.050 -0.011 0.000 0.903 275 N CB -0.154 38.330 38.487 -0.005 0.000 0.969 275 N HN 0.372 nan 8.380 nan 0.000 0.450 276 I N 1.251 121.772 120.570 -0.081 0.000 2.362 276 I HA 0.379 4.554 4.170 0.008 0.000 0.289 276 I C -2.408 173.619 176.117 -0.149 0.000 0.994 276 I CA -3.052 58.152 61.300 -0.160 0.000 1.158 276 I CB 1.114 38.967 38.000 -0.245 0.000 1.315 276 I HN -0.120 nan 8.210 nan 0.000 0.451 277 P HA 0.203 nan 4.420 nan 0.000 0.268 277 P C 0.381 177.664 177.300 -0.028 0.000 1.204 277 P CA -0.042 63.025 63.100 -0.054 0.000 0.768 277 P CB 0.499 32.212 31.700 0.023 0.000 0.842 278 M N -1.140 118.338 119.600 -0.203 0.000 2.939 278 M HA -0.191 4.294 4.480 0.008 0.000 0.194 278 M C -0.495 175.566 176.300 -0.398 0.000 0.617 278 M CA 0.944 56.134 55.300 -0.184 0.000 0.734 278 M CB -2.150 30.627 32.600 0.296 0.000 2.637 278 M HN 0.407 nan 8.290 nan 0.000 0.316 279 L N 1.044 121.974 121.223 -0.490 0.000 2.276 279 L HA 0.539 4.884 4.340 0.008 0.000 0.286 279 L C -0.691 175.822 176.870 -0.595 0.000 1.024 279 L CA -0.306 54.237 54.840 -0.495 0.000 0.826 279 L CB 0.615 42.541 42.059 -0.221 0.000 1.211 279 L HN -0.000 nan 8.230 nan 0.000 0.422 280 F N 2.995 122.885 119.950 -0.100 0.000 2.523 280 F HA 0.728 5.259 4.527 0.007 0.000 0.329 280 F C 0.440 176.194 175.800 -0.076 0.000 1.061 280 F CA -0.650 57.294 58.000 -0.093 0.000 0.967 280 F CB 1.878 40.799 39.000 -0.130 0.000 1.218 280 F HN 0.429 nan 8.300 nan 0.000 0.480 281 A N 1.222 124.119 122.820 0.129 0.000 2.371 281 A HA 0.937 5.262 4.320 0.008 0.000 0.311 281 A C -1.391 176.229 177.584 0.061 0.000 1.068 281 A CA -0.576 51.508 52.037 0.077 0.000 0.744 281 A CB 1.243 20.282 19.000 0.065 0.000 1.239 281 A HN 1.066 nan 8.150 nan 0.000 0.435 282 A N 1.137 123.984 122.820 0.046 0.000 2.520 282 A HA 0.949 5.274 4.320 0.008 0.000 0.298 282 A C 0.393 177.996 177.584 0.032 0.000 1.051 282 A CA 0.329 52.375 52.037 0.016 0.000 0.690 282 A CB 0.878 19.865 19.000 -0.023 0.000 1.281 282 A HN 2.906 nan 8.150 nan 0.000 0.402 283 G N 1.343 110.160 108.800 0.028 0.000 2.527 283 G HA2 -0.112 3.853 3.960 0.008 0.000 0.227 283 G HA3 -0.112 3.853 3.960 0.008 0.000 0.227 283 G C 0.131 175.079 174.900 0.080 0.000 1.291 283 G CA 0.549 45.676 45.100 0.044 0.000 0.904 283 G HN 0.756 nan 8.290 nan 0.000 0.577 284 D N -0.428 120.032 120.400 0.099 0.000 2.264 284 D HA 0.027 4.672 4.640 0.008 0.000 0.208 284 D C 2.457 178.903 176.300 0.244 0.000 0.966 284 D CA 1.106 55.197 54.000 0.152 0.000 0.864 284 D CB -0.063 40.823 40.800 0.144 0.000 0.933 284 D HN 0.463 nan 8.370 nan 0.000 0.499 285 V N 0.624 120.646 119.914 0.180 0.000 2.568 285 V HA -0.219 3.906 4.120 0.008 0.000 0.253 285 V C 1.835 178.109 176.094 0.301 0.000 1.072 285 V CA 2.398 64.806 62.300 0.180 0.000 1.084 285 V CB -0.140 31.750 31.823 0.112 0.000 0.676 285 V HN 0.315 nan 8.190 nan 0.000 0.469 286 S N -2.073 113.787 115.700 0.267 0.000 2.559 286 S HA 0.147 4.622 4.470 0.008 0.000 0.226 286 S C 0.517 175.207 174.600 0.149 0.000 1.030 286 S CA 0.147 58.502 58.200 0.257 0.000 0.956 286 S CB 0.261 63.547 63.200 0.144 0.000 0.900 286 S HN 0.584 nan 8.310 nan 0.000 0.510 287 D N 1.730 122.169 120.400 0.064 0.000 2.443 287 D HA 0.271 4.916 4.640 0.008 0.000 0.221 287 D C 0.125 176.215 176.300 -0.350 0.000 1.097 287 D CA -0.910 52.988 54.000 -0.170 0.000 0.865 287 D CB 0.369 41.146 40.800 -0.039 0.000 1.034 287 D HN 0.468 nan 8.370 nan 0.000 0.511 288 Y N 2.428 122.389 120.300 -0.564 0.000 2.493 288 Y HA 0.408 4.962 4.550 0.007 0.000 0.275 288 Y C 0.788 176.426 175.900 -0.438 0.000 1.183 288 Y CA -0.418 57.200 58.100 -0.804 0.000 1.258 288 Y CB -0.423 37.290 38.460 -1.245 0.000 1.108 288 Y HN 0.266 nan 8.280 nan 0.000 0.521 289 I N -1.630 118.552 120.570 -0.647 0.000 3.366 289 I HA 0.013 4.188 4.170 0.008 0.000 0.267 289 I C 1.254 177.042 176.117 -0.548 0.000 1.149 289 I CA 0.251 61.160 61.300 -0.650 0.000 1.436 289 I CB 0.014 37.384 38.000 -1.050 0.000 1.379 289 I HN 0.042 nan 8.210 nan 0.000 0.460 290 Y N 0.734 120.930 120.300 -0.172 0.000 2.266 290 Y HA 0.254 4.806 4.550 0.003 0.000 0.294 290 Y C 0.461 176.327 175.900 -0.056 0.000 1.127 290 Y CA -0.295 57.745 58.100 -0.100 0.000 1.140 290 Y CB 0.050 38.458 38.460 -0.086 0.000 1.071 290 Y HN -0.137 nan 8.280 nan 0.000 0.525 291 R N 1.508 122.072 120.500 0.107 0.000 3.146 291 R HA -0.153 4.192 4.340 0.008 0.000 0.250 291 R C -1.292 175.069 176.300 0.102 0.000 0.912 291 R CA 0.089 56.239 56.100 0.083 0.000 0.633 291 R CB -1.701 28.635 30.300 0.060 0.000 1.180 291 R HN 0.326 nan 8.270 nan 0.000 0.464 292 Q N 0.226 120.087 119.800 0.101 0.000 2.451 292 Q HA 0.307 4.652 4.340 0.008 0.000 0.281 292 Q C 1.303 177.346 176.000 0.072 0.000 1.099 292 Q CA -0.833 55.025 55.803 0.093 0.000 0.806 292 Q CB 1.328 30.129 28.738 0.106 0.000 1.419 292 Q HN 0.193 nan 8.270 nan 0.000 0.427 293 L N 0.549 121.806 121.223 0.057 0.000 2.042 293 L HA -0.234 4.111 4.340 0.008 0.000 0.210 293 L C 2.075 179.033 176.870 0.146 0.000 1.076 293 L CA 1.938 56.770 54.840 -0.014 0.000 0.749 293 L CB -0.478 41.415 42.059 -0.278 0.000 0.893 293 L HN 0.793 nan 8.230 nan 0.000 0.432 294 A N 0.108 123.096 122.820 0.281 0.000 1.902 294 A HA -0.212 4.113 4.320 0.008 0.000 0.217 294 A C 2.456 180.100 177.584 0.101 0.000 1.181 294 A CA 2.263 54.464 52.037 0.274 0.000 0.623 294 A CB -0.994 18.100 19.000 0.157 0.000 0.818 294 A HN 0.529 nan 8.150 nan 0.000 0.443 295 T N -3.050 111.525 114.554 0.035 0.000 2.857 295 T HA -0.077 4.278 4.350 0.008 0.000 0.266 295 T C 2.024 176.720 174.700 -0.006 0.000 1.048 295 T CA 1.692 63.770 62.100 -0.037 0.000 1.139 295 T CB -0.512 68.307 68.868 -0.081 0.000 0.874 295 T HN 0.254 nan 8.240 nan 0.000 0.455 296 S N 1.571 117.287 115.700 0.026 0.000 2.356 296 S HA -0.076 4.399 4.470 0.008 0.000 0.223 296 S C 2.415 177.021 174.600 0.009 0.000 1.032 296 S CA 1.400 59.611 58.200 0.018 0.000 1.005 296 S CB -0.638 62.575 63.200 0.021 0.000 0.867 296 S HN 0.663 nan 8.310 nan 0.000 0.449 297 V N 0.825 120.763 119.914 0.041 0.000 2.427 297 V HA 0.057 4.182 4.120 0.008 0.000 0.248 297 V C 2.222 178.313 176.094 -0.005 0.000 1.051 297 V CA 1.878 64.208 62.300 0.050 0.000 1.048 297 V CB -1.626 30.289 31.823 0.153 0.000 0.666 297 V HN 0.409 nan 8.190 nan 0.000 0.456 298 G N 0.204 108.997 108.800 -0.011 0.000 2.440 298 G HA2 -0.171 3.794 3.960 0.008 0.000 0.218 298 G HA3 -0.171 3.794 3.960 0.008 0.000 0.218 298 G C 1.743 176.574 174.900 -0.116 0.000 1.154 298 G CA 1.357 46.414 45.100 -0.072 0.000 0.767 298 G HN 0.904 nan 8.290 nan 0.000 0.552 299 A N 0.806 123.573 122.820 -0.088 0.000 1.898 299 A HA 0.186 4.511 4.320 0.008 0.000 0.216 299 A C 2.710 180.215 177.584 -0.133 0.000 1.181 299 A CA 2.035 54.011 52.037 -0.100 0.000 0.620 299 A CB -1.026 17.941 19.000 -0.055 0.000 0.819 299 A HN 0.529 nan 8.150 nan 0.000 0.442 300 G N -1.104 107.631 108.800 -0.108 0.000 2.422 300 G HA2 -0.139 3.826 3.960 0.008 0.000 0.218 300 G HA3 -0.139 3.826 3.960 0.008 0.000 0.218 300 G C 1.560 176.328 174.900 -0.219 0.000 1.146 300 G CA 1.639 46.668 45.100 -0.118 0.000 0.769 300 G HN 0.425 nan 8.290 nan 0.000 0.547 301 T N 0.683 115.056 114.554 -0.302 0.000 2.674 301 T HA -0.100 4.255 4.350 0.008 0.000 0.265 301 T C 2.477 176.877 174.700 -0.501 0.000 1.039 301 T CA 1.186 62.922 62.100 -0.607 0.000 1.150 301 T CB -0.177 68.296 68.868 -0.658 0.000 0.864 301 T HN 0.252 nan 8.240 nan 0.000 0.427 302 R N 0.927 121.217 120.500 -0.350 0.000 2.096 302 R HA -0.103 4.242 4.340 0.008 0.000 0.240 302 R C 2.782 178.835 176.300 -0.412 0.000 1.139 302 R CA 1.535 57.446 56.100 -0.316 0.000 0.952 302 R CB -0.567 29.587 30.300 -0.243 0.000 0.854 302 R HN 0.391 nan 8.270 nan 0.000 0.436 303 A N 0.981 123.546 122.820 -0.426 0.000 1.898 303 A HA -0.054 4.271 4.320 0.008 0.000 0.216 303 A C 2.355 179.553 177.584 -0.644 0.000 1.181 303 A CA 1.555 53.219 52.037 -0.620 0.000 0.620 303 A CB -0.532 18.264 19.000 -0.340 0.000 0.819 303 A HN 0.410 nan 8.150 nan 0.000 0.442 304 A N -0.583 122.009 122.820 -0.379 0.000 1.898 304 A HA -0.059 4.266 4.320 0.008 0.000 0.216 304 A C 2.249 179.701 177.584 -0.220 0.000 1.181 304 A CA 1.691 53.584 52.037 -0.240 0.000 0.620 304 A CB -0.505 18.436 19.000 -0.099 0.000 0.819 304 A HN 0.520 nan 8.150 nan 0.000 0.442 305 M N -1.246 118.198 119.600 -0.261 0.000 2.132 305 M HA -0.100 4.385 4.480 0.008 0.000 0.263 305 M C 2.048 178.248 176.300 -0.167 0.000 1.065 305 M CA 1.162 56.363 55.300 -0.164 0.000 1.122 305 M CB -0.332 32.169 32.600 -0.164 0.000 1.365 305 M HN 0.285 nan 8.290 nan 0.000 0.411 306 M N -0.687 118.734 119.600 -0.298 0.000 2.319 306 M HA -0.060 4.425 4.480 0.008 0.000 0.265 306 M C 2.063 178.247 176.300 -0.195 0.000 1.068 306 M CA 1.399 56.558 55.300 -0.235 0.000 1.118 306 M CB -1.523 30.897 32.600 -0.299 0.000 1.395 306 M HN 0.217 nan 8.290 nan 0.000 0.435 307 T N 0.502 114.819 114.554 -0.397 0.000 2.708 307 T HA -0.146 4.209 4.350 0.008 0.000 0.266 307 T C 1.857 176.580 174.700 0.038 0.000 1.037 307 T CA 1.393 63.446 62.100 -0.077 0.000 1.146 307 T CB -0.068 68.740 68.868 -0.099 0.000 0.865 307 T HN 0.343 nan 8.240 nan 0.000 0.435 308 E N 1.484 121.678 120.200 -0.010 0.000 2.031 308 E HA -0.121 4.234 4.350 0.008 0.000 0.193 308 E C 2.361 178.989 176.600 0.047 0.000 0.994 308 E CA 1.260 57.678 56.400 0.030 0.000 0.800 308 E CB -0.103 29.608 29.700 0.019 0.000 0.752 308 E HN 0.427 nan 8.360 nan 0.000 0.447 309 R N -0.089 120.434 120.500 0.038 0.000 2.092 309 R HA -0.080 4.265 4.340 0.008 0.000 0.231 309 R C 2.664 179.017 176.300 0.087 0.000 1.119 309 R CA 1.449 57.582 56.100 0.055 0.000 0.970 309 R CB -0.173 30.156 30.300 0.048 0.000 0.864 309 R HN 0.296 nan 8.270 nan 0.000 0.440 310 Q N 0.307 120.185 119.800 0.129 0.000 2.187 310 Q HA -0.008 4.337 4.340 0.008 0.000 0.199 310 Q C 2.195 178.280 176.000 0.142 0.000 0.957 310 Q CA 0.803 56.705 55.803 0.165 0.000 0.857 310 Q CB 0.127 29.027 28.738 0.269 0.000 0.929 310 Q HN 0.332 nan 8.270 nan 0.000 0.453 311 L N 0.114 121.421 121.223 0.139 0.000 2.056 311 L HA -0.154 4.191 4.340 0.008 0.000 0.207 311 L C 2.496 179.414 176.870 0.079 0.000 1.078 311 L CA 0.870 55.779 54.840 0.114 0.000 0.749 311 L CB -0.570 41.558 42.059 0.116 0.000 0.901 311 L HN 0.216 nan 8.230 nan 0.000 0.433 312 A N 0.201 123.063 122.820 0.070 0.000 1.917 312 A HA -0.241 4.084 4.320 0.008 0.000 0.219 312 A C 2.457 180.069 177.584 0.047 0.000 1.182 312 A CA 1.921 53.989 52.037 0.052 0.000 0.633 312 A CB -0.705 18.323 19.000 0.046 0.000 0.819 312 A HN 0.426 nan 8.150 nan 0.000 0.448 313 A N -2.208 120.645 122.820 0.055 0.000 2.067 313 A HA 0.387 4.712 4.320 0.008 0.000 0.219 313 A C 0.779 178.389 177.584 0.043 0.000 1.158 313 A CA 1.131 53.197 52.037 0.048 0.000 0.661 313 A CB -0.431 18.603 19.000 0.056 0.000 0.801 313 A HN 0.966 nan 8.150 nan 0.000 0.452 314 L N 0.000 121.254 121.223 0.051 0.000 2.949 314 L HA 0.000 4.345 4.340 0.008 0.000 0.249 314 L CA 0.000 54.865 54.840 0.042 0.000 0.813 314 L CB 0.000 42.070 42.059 0.018 0.000 0.961 314 L HN 0.000 nan 8.230 nan 0.000 0.502