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 3mkm_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKRKIILDCD PGHDDAIAIM MAAKHPAIDL LGITIVAGNQ TLDKTLINGL DATA SEQUENCE NVCQKLEINV PVYAGMPQPI MRQQIVADXX XXDTGLDGPV FEPLTRQAES DATA SEQUENCE THAVKYIIDT LMASDGDITL VPVGPLSNIA VAMRMQPAIL PKIREIVLMG DATA SEQUENCE GAYGTGNFTP SAEFNIFADP EAARVVFTSG VPLVMMGLDL TNQTVCTPDV DATA SEQUENCE IARMERAGGP AGELFSDIMN FTLKTQFEXX XXAGGPVHDA TCIGYLINPD DATA SEQUENCE GIKTQEMYVE VDVNSGPCYG RTVCDELGVL GKPANTKVGI TIDTDWFWGL DATA SEQUENCE VEECVRGYIK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.619 176.600 0.031 0.000 1.382 2 E CA 0.000 56.413 56.400 0.021 0.000 0.976 2 E CB 0.000 29.712 29.700 0.020 0.000 0.812 3 K N 2.398 122.819 120.400 0.035 0.000 2.489 3 K HA 0.123 4.440 4.320 -0.004 0.000 0.278 3 K C -0.270 176.357 176.600 0.045 0.000 1.000 3 K CA 0.143 56.458 56.287 0.047 0.000 1.012 3 K CB 0.416 32.942 32.500 0.044 0.000 0.903 3 K HN 0.049 nan 8.250 nan 0.000 0.485 4 R N 3.361 123.893 120.500 0.054 0.000 2.216 4 R HA 0.101 4.439 4.340 -0.004 0.000 0.332 4 R C -0.086 176.247 176.300 0.055 0.000 1.056 4 R CA -0.182 55.948 56.100 0.050 0.000 0.901 4 R CB 0.453 30.786 30.300 0.054 0.000 1.039 4 R HN 0.459 nan 8.270 nan 0.000 0.456 5 K N 3.842 124.270 120.400 0.047 0.000 2.368 5 K HA 0.230 4.548 4.320 -0.004 0.000 0.282 5 K C 0.601 177.233 176.600 0.053 0.000 1.035 5 K CA 0.165 56.482 56.287 0.049 0.000 0.973 5 K CB 0.523 33.045 32.500 0.038 0.000 0.957 5 K HN 0.556 nan 8.250 nan 0.000 0.474 6 I N -0.494 120.116 120.570 0.067 0.000 2.865 6 I HA 0.522 4.690 4.170 -0.004 0.000 0.302 6 I C -1.016 175.155 176.117 0.090 0.000 1.140 6 I CA -1.180 60.163 61.300 0.071 0.000 1.021 6 I CB 1.818 39.866 38.000 0.080 0.000 1.233 6 I HN 0.415 nan 8.210 nan 0.000 0.427 7 I N 4.981 125.602 120.570 0.086 0.000 2.382 7 I HA 0.323 4.491 4.170 -0.004 0.000 0.286 7 I C -0.965 175.215 176.117 0.106 0.000 1.002 7 I CA -0.747 60.627 61.300 0.124 0.000 1.135 7 I CB 1.863 39.936 38.000 0.121 0.000 1.288 7 I HN 0.441 nan 8.210 nan 0.000 0.448 8 L N 6.774 128.067 121.223 0.116 0.000 2.261 8 L HA 0.372 4.709 4.340 -0.004 0.000 0.289 8 L C -0.560 176.367 176.870 0.094 0.000 1.059 8 L CA 0.220 55.118 54.840 0.097 0.000 0.816 8 L CB 0.719 42.836 42.059 0.097 0.000 1.191 8 L HN 0.476 nan 8.230 nan 0.000 0.431 9 D N 4.400 124.846 120.400 0.077 0.000 2.280 9 D HA 0.610 5.248 4.640 -0.004 0.000 0.236 9 D C -0.823 175.512 176.300 0.058 0.000 1.082 9 D CA -0.141 53.900 54.000 0.069 0.000 0.834 9 D CB 0.736 41.570 40.800 0.056 0.000 1.100 9 D HN 0.790 nan 8.370 nan 0.000 0.486 10 C N 2.314 121.647 119.300 0.054 0.000 3.318 10 C HA 0.736 5.194 4.460 -0.004 0.000 0.322 10 C C -1.560 173.458 174.990 0.046 0.000 1.398 10 C CA -0.897 58.152 59.018 0.052 0.000 1.339 10 C CB 1.699 29.473 27.740 0.056 0.000 1.668 10 C HN 0.656 nan 8.230 nan 0.000 0.462 11 D N -1.023 119.407 120.400 0.051 0.000 2.739 11 D HA 0.347 4.985 4.640 -0.004 0.000 0.335 11 D C -3.011 173.314 176.300 0.041 0.000 1.216 11 D CA -1.264 52.766 54.000 0.051 0.000 0.808 11 D CB 0.157 41.006 40.800 0.082 0.000 1.121 11 D HN 0.381 nan 8.370 nan 0.000 0.499 12 P HA 0.378 nan 4.420 nan 0.000 0.267 12 P C 0.660 177.975 177.300 0.026 0.000 1.209 12 P CA 0.825 63.940 63.100 0.025 0.000 0.763 12 P CB 0.760 32.471 31.700 0.018 0.000 0.816 13 G N 3.348 112.171 108.800 0.038 0.000 3.436 13 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.685 13 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.685 13 G C 0.676 175.593 174.900 0.029 0.000 1.039 13 G CA -0.149 44.959 45.100 0.012 0.000 0.879 13 G HN 0.803 nan 8.290 nan 0.000 0.478 14 H N 1.058 120.164 119.070 0.061 0.000 2.389 14 H HA -0.073 4.480 4.556 -0.004 0.000 0.299 14 H C 1.663 177.032 175.328 0.068 0.000 1.081 14 H CA 1.682 57.768 56.048 0.063 0.000 1.345 14 H CB 0.140 29.937 29.762 0.058 0.000 1.393 14 H HN 0.603 nan 8.280 nan 0.000 0.520 15 D N 1.163 121.336 120.400 -0.378 0.000 2.289 15 D HA -0.114 4.523 4.640 -0.004 0.000 0.207 15 D C 0.789 177.108 176.300 0.031 0.000 0.966 15 D CA 0.608 54.559 54.000 -0.081 0.000 0.868 15 D CB -0.345 40.434 40.800 -0.036 0.000 0.943 15 D HN 0.371 nan 8.370 nan 0.000 0.514 16 D N 1.715 122.122 120.400 0.012 0.000 2.149 16 D HA -0.109 4.529 4.640 -0.004 0.000 0.198 16 D C 2.239 178.586 176.300 0.078 0.000 0.990 16 D CA 2.044 56.076 54.000 0.054 0.000 0.839 16 D CB -0.165 40.660 40.800 0.041 0.000 0.948 16 D HN 0.346 nan 8.370 nan 0.000 0.460 17 A N 0.657 123.527 122.820 0.083 0.000 1.933 17 A HA -0.164 4.154 4.320 -0.004 0.000 0.218 17 A C 2.001 179.656 177.584 0.120 0.000 1.175 17 A CA 0.942 53.040 52.037 0.102 0.000 0.628 17 A CB -0.452 18.623 19.000 0.126 0.000 0.814 17 A HN 0.131 nan 8.150 nan 0.000 0.444 18 I N -0.116 120.539 120.570 0.142 0.000 2.286 18 I HA -0.173 3.994 4.170 -0.004 0.000 0.245 18 I C 2.910 179.133 176.117 0.176 0.000 1.104 18 I CA 1.203 62.618 61.300 0.192 0.000 1.397 18 I CB -1.741 36.414 38.000 0.258 0.000 1.072 18 I HN 0.347 nan 8.210 nan 0.000 0.417 19 A N 1.362 124.275 122.820 0.155 0.000 1.883 19 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 19 A C 2.401 180.064 177.584 0.132 0.000 1.186 19 A CA 1.556 53.678 52.037 0.142 0.000 0.624 19 A CB -0.849 18.225 19.000 0.124 0.000 0.822 19 A HN 0.359 nan 8.150 nan 0.000 0.444 20 I N -0.841 119.801 120.570 0.120 0.000 2.163 20 I HA -0.309 3.859 4.170 -0.004 0.000 0.243 20 I C 2.771 178.979 176.117 0.152 0.000 1.085 20 I CA 1.764 63.136 61.300 0.119 0.000 1.347 20 I CB -0.311 37.746 38.000 0.096 0.000 1.044 20 I HN 0.420 nan 8.210 nan 0.000 0.408 21 M N 0.470 120.157 119.600 0.146 0.000 2.080 21 M HA -0.254 4.223 4.480 -0.004 0.000 0.260 21 M C 2.385 178.848 176.300 0.271 0.000 1.068 21 M CA 2.121 57.523 55.300 0.169 0.000 1.109 21 M CB -0.364 32.272 32.600 0.059 0.000 1.342 21 M HN 0.214 nan 8.290 nan 0.000 0.405 22 M N -0.370 119.346 119.600 0.194 0.000 2.099 22 M HA -0.142 4.336 4.480 -0.004 0.000 0.262 22 M C 2.314 178.718 176.300 0.173 0.000 1.067 22 M CA 1.847 57.249 55.300 0.170 0.000 1.124 22 M CB -0.706 31.953 32.600 0.099 0.000 1.353 22 M HN 0.422 nan 8.290 nan 0.000 0.410 23 A N 0.356 123.267 122.820 0.152 0.000 1.940 23 A HA -0.058 4.259 4.320 -0.004 0.000 0.219 23 A C 2.243 179.908 177.584 0.135 0.000 1.176 23 A CA 1.923 54.042 52.037 0.136 0.000 0.631 23 A CB -0.864 18.209 19.000 0.122 0.000 0.814 23 A HN 0.528 nan 8.150 nan 0.000 0.446 24 A N -1.742 121.171 122.820 0.156 0.000 2.206 24 A HA 0.132 4.449 4.320 -0.004 0.000 0.211 24 A C 1.894 179.511 177.584 0.056 0.000 1.158 24 A CA 1.891 54.005 52.037 0.128 0.000 0.761 24 A CB -0.136 18.971 19.000 0.178 0.000 0.801 24 A HN 0.384 nan 8.150 nan 0.000 0.473 25 K N -1.111 119.325 120.400 0.061 0.000 2.462 25 K HA 0.087 4.404 4.320 -0.004 0.000 0.201 25 K C 0.514 177.092 176.600 -0.037 0.000 1.268 25 K CA -0.012 56.216 56.287 -0.099 0.000 0.933 25 K CB -0.157 32.229 32.500 -0.190 0.000 1.162 25 K HN 0.437 nan 8.250 nan 0.000 0.527 26 H N 2.726 121.789 119.070 -0.011 0.000 2.803 26 H HA 0.089 4.643 4.556 -0.004 0.000 0.330 26 H C -1.799 173.526 175.328 -0.004 0.000 1.057 26 H CA -1.251 54.794 56.048 -0.006 0.000 1.458 26 H CB 1.580 31.352 29.762 0.017 0.000 1.470 26 H HN 0.020 nan 8.280 nan 0.000 0.560 27 P HA -0.069 nan 4.420 nan 0.000 0.225 27 P C 0.820 178.149 177.300 0.049 0.000 1.148 27 P CA 0.895 63.924 63.100 -0.118 0.000 0.779 27 P CB 0.102 31.690 31.700 -0.187 0.000 0.780 28 A N -0.681 122.303 122.820 0.274 0.000 2.206 28 A HA 0.108 4.426 4.320 -0.004 0.000 0.211 28 A C 1.053 178.740 177.584 0.172 0.000 1.158 28 A CA 0.566 52.757 52.037 0.255 0.000 0.761 28 A CB -0.395 18.800 19.000 0.324 0.000 0.801 28 A HN 0.065 nan 8.150 nan 0.000 0.473 29 I N -0.019 120.654 120.570 0.172 0.000 2.509 29 I HA 0.308 4.476 4.170 -0.004 0.000 0.293 29 I C -1.362 174.809 176.117 0.089 0.000 1.020 29 I CA -0.766 60.605 61.300 0.118 0.000 1.088 29 I CB 1.712 39.787 38.000 0.126 0.000 1.267 29 I HN 0.004 nan 8.210 nan 0.000 0.430 30 D N 6.061 126.506 120.400 0.074 0.000 2.472 30 D HA 0.233 4.870 4.640 -0.004 0.000 0.234 30 D C -0.832 175.513 176.300 0.074 0.000 1.088 30 D CA -0.490 53.548 54.000 0.064 0.000 0.882 30 D CB 0.741 41.572 40.800 0.053 0.000 1.037 30 D HN 0.250 nan 8.370 nan 0.000 0.520 31 L N 5.193 126.464 121.223 0.080 0.000 2.433 31 L HA 0.219 4.556 4.340 -0.004 0.000 0.284 31 L C 0.604 177.535 176.870 0.102 0.000 1.120 31 L CA 0.154 55.050 54.840 0.093 0.000 0.879 31 L CB 0.223 42.338 42.059 0.093 0.000 1.232 31 L HN 0.507 nan 8.230 nan 0.000 0.454 32 L N 4.366 125.663 121.223 0.124 0.000 2.095 32 L HA 0.295 4.632 4.340 -0.004 0.000 0.204 32 L C 1.156 178.155 176.870 0.216 0.000 1.080 32 L CA 0.721 55.658 54.840 0.161 0.000 0.759 32 L CB -0.536 41.626 42.059 0.172 0.000 0.914 32 L HN 0.786 nan 8.230 nan 0.000 0.439 33 G N -0.595 108.345 108.800 0.234 0.000 2.646 33 G HA2 0.580 4.538 3.960 -0.004 0.000 0.291 33 G HA3 0.580 4.538 3.960 -0.004 0.000 0.291 33 G C -1.707 173.304 174.900 0.185 0.000 1.445 33 G CA -0.522 44.711 45.100 0.222 0.000 0.814 33 G HN -0.100 nan 8.290 nan 0.000 0.495 34 I N 1.324 121.974 120.570 0.132 0.000 2.406 34 I HA 0.488 4.656 4.170 -0.004 0.000 0.290 34 I C 0.169 176.368 176.117 0.137 0.000 0.999 34 I CA -0.720 60.648 61.300 0.113 0.000 1.124 34 I CB 2.509 40.543 38.000 0.057 0.000 1.289 34 I HN 0.583 nan 8.210 nan 0.000 0.441 35 T N 4.494 119.129 114.554 0.135 0.000 2.829 35 T HA 0.674 5.021 4.350 -0.004 0.000 0.280 35 T C -0.453 174.290 174.700 0.071 0.000 0.999 35 T CA -0.749 61.428 62.100 0.128 0.000 0.983 35 T CB 1.679 70.639 68.868 0.154 0.000 0.968 35 T HN 0.165 nan 8.240 nan 0.000 0.446 36 I N 2.790 123.384 120.570 0.040 0.000 2.493 36 I HA 0.644 4.811 4.170 -0.004 0.000 0.298 36 I C -0.129 175.993 176.117 0.009 0.000 0.998 36 I CA -1.192 60.118 61.300 0.016 0.000 1.137 36 I CB 1.547 39.541 38.000 -0.010 0.000 1.310 36 I HN 0.586 nan 8.210 nan 0.000 0.445 37 V N 4.661 124.586 119.914 0.018 0.000 2.914 37 V HA 0.791 4.908 4.120 -0.004 0.000 0.314 37 V C 0.066 176.174 176.094 0.023 0.000 1.084 37 V CA -0.639 61.672 62.300 0.018 0.000 0.963 37 V CB 2.149 33.986 31.823 0.023 0.000 1.025 37 V HN 0.930 nan 8.190 nan 0.000 0.432 38 A N 3.253 126.086 122.820 0.021 0.000 2.483 38 A HA 0.720 5.037 4.320 -0.004 0.000 0.238 38 A C 0.950 178.565 177.584 0.051 0.000 1.070 38 A CA 0.854 52.911 52.037 0.033 0.000 0.770 38 A CB 0.192 19.206 19.000 0.024 0.000 1.008 38 A HN 1.994 nan 8.150 nan 0.000 0.497 39 G N 0.341 109.203 108.800 0.104 0.000 3.178 39 G HA2 -0.005 3.952 3.960 -0.004 0.000 0.134 39 G HA3 -0.005 3.952 3.960 -0.004 0.000 0.134 39 G C 0.818 175.923 174.900 0.342 0.000 1.143 39 G CA 0.469 45.702 45.100 0.221 0.000 1.487 39 G HN 0.500 nan 8.290 nan 0.000 0.711 40 N N 0.522 119.362 118.700 0.234 0.000 2.069 40 N HA -0.072 4.666 4.740 -0.004 0.000 0.196 40 N C 0.837 176.372 175.510 0.042 0.000 1.024 40 N CA 1.412 54.472 53.050 0.017 0.000 0.869 40 N CB -0.017 38.459 38.487 -0.017 0.000 1.035 40 N HN 0.362 nan 8.380 nan 0.000 0.434 41 Q N -1.003 118.838 119.800 0.069 0.000 2.683 41 Q HA 0.231 4.568 4.340 -0.004 0.000 0.302 41 Q C -0.382 175.654 176.000 0.060 0.000 1.042 41 Q CA -0.440 55.400 55.803 0.061 0.000 0.773 41 Q CB 1.398 30.160 28.738 0.040 0.000 1.508 41 Q HN 0.255 nan 8.270 nan 0.000 0.459 42 T N -1.279 113.303 114.554 0.047 0.000 2.855 42 T HA 0.069 4.416 4.350 -0.004 0.000 0.314 42 T C 1.309 176.022 174.700 0.023 0.000 1.077 42 T CA -0.316 61.805 62.100 0.035 0.000 1.095 42 T CB 0.340 69.226 68.868 0.029 0.000 0.987 42 T HN 0.488 nan 8.240 nan 0.000 0.546 43 L N 1.420 122.653 121.223 0.016 0.000 2.083 43 L HA -0.059 4.278 4.340 -0.004 0.000 0.209 43 L C 2.379 179.244 176.870 -0.007 0.000 1.083 43 L CA 2.284 57.126 54.840 0.004 0.000 0.752 43 L CB -1.171 40.888 42.059 0.000 0.000 0.899 43 L HN 0.925 nan 8.230 nan 0.000 0.433 44 D N -0.582 119.815 120.400 -0.005 0.000 2.158 44 D HA -0.291 4.346 4.640 -0.004 0.000 0.197 44 D C 1.780 178.069 176.300 -0.019 0.000 0.995 44 D CA 1.887 55.879 54.000 -0.013 0.000 0.846 44 D CB -0.327 40.469 40.800 -0.006 0.000 0.941 44 D HN 0.448 nan 8.370 nan 0.000 0.456 45 K N -0.122 120.272 120.400 -0.010 0.000 2.067 45 K HA -0.025 4.292 4.320 -0.004 0.000 0.203 45 K C 2.544 179.130 176.600 -0.022 0.000 1.048 45 K CA 1.475 57.754 56.287 -0.014 0.000 0.954 45 K CB -0.212 32.289 32.500 0.002 0.000 0.737 45 K HN 0.337 nan 8.250 nan 0.000 0.444 46 T N 0.656 115.204 114.554 -0.009 0.000 2.833 46 T HA -0.130 4.218 4.350 -0.004 0.000 0.269 46 T C 1.896 176.577 174.700 -0.031 0.000 1.054 46 T CA 0.804 62.898 62.100 -0.010 0.000 1.135 46 T CB -0.249 68.625 68.868 0.010 0.000 0.869 46 T HN 0.021 nan 8.240 nan 0.000 0.466 47 L N 1.168 122.369 121.223 -0.038 0.000 1.994 47 L HA 0.155 4.492 4.340 -0.004 0.000 0.208 47 L C 2.440 179.263 176.870 -0.079 0.000 1.071 47 L CA 1.447 56.254 54.840 -0.055 0.000 0.745 47 L CB -0.834 41.192 42.059 -0.054 0.000 0.892 47 L HN 0.296 nan 8.230 nan 0.000 0.431 48 I N 0.073 120.594 120.570 -0.082 0.000 2.151 48 I HA -0.370 3.798 4.170 -0.004 0.000 0.243 48 I C 2.168 178.181 176.117 -0.172 0.000 1.080 48 I CA 1.431 62.662 61.300 -0.115 0.000 1.339 48 I CB -0.587 37.356 38.000 -0.096 0.000 1.039 48 I HN 0.422 nan 8.210 nan 0.000 0.409 49 N N 1.144 119.758 118.700 -0.143 0.000 2.069 49 N HA -0.152 4.586 4.740 -0.004 0.000 0.191 49 N C 1.885 177.293 175.510 -0.171 0.000 1.031 49 N CA 1.771 54.719 53.050 -0.170 0.000 0.852 49 N CB -0.955 37.489 38.487 -0.071 0.000 1.018 49 N HN 0.451 nan 8.380 nan 0.000 0.423 50 G N 1.245 109.983 108.800 -0.103 0.000 2.421 50 G HA2 -0.158 3.799 3.960 -0.004 0.000 0.216 50 G HA3 -0.158 3.799 3.960 -0.004 0.000 0.216 50 G C 1.695 176.534 174.900 -0.102 0.000 1.171 50 G CA 0.430 45.485 45.100 -0.074 0.000 0.775 50 G HN 0.240 nan 8.290 nan 0.000 0.543 51 L N 0.208 121.355 121.223 -0.127 0.000 2.083 51 L HA -0.104 4.234 4.340 -0.004 0.000 0.209 51 L C 2.674 179.441 176.870 -0.172 0.000 1.083 51 L CA 1.165 55.926 54.840 -0.131 0.000 0.752 51 L CB -0.512 41.471 42.059 -0.126 0.000 0.899 51 L HN 0.287 nan 8.230 nan 0.000 0.433 52 N N -0.692 117.825 118.700 -0.304 0.000 2.120 52 N HA -0.167 4.570 4.740 -0.004 0.000 0.188 52 N C 1.849 177.148 175.510 -0.352 0.000 1.024 52 N CA 1.089 53.816 53.050 -0.539 0.000 0.852 52 N CB -0.001 37.754 38.487 -1.221 0.000 1.003 52 N HN 0.045 nan 8.380 nan 0.000 0.424 53 V N 0.799 120.587 119.914 -0.210 0.000 2.295 53 V HA -0.289 3.829 4.120 -0.004 0.000 0.246 53 V C 2.381 178.503 176.094 0.047 0.000 1.049 53 V CA 1.377 63.700 62.300 0.038 0.000 1.024 53 V CB -0.525 31.327 31.823 0.049 0.000 0.648 53 V HN 0.512 nan 8.190 nan 0.000 0.447 54 C N -0.677 118.626 119.300 0.004 0.000 2.425 54 C HA -0.185 4.273 4.460 -0.004 0.000 0.277 54 C C 2.821 177.831 174.990 0.033 0.000 1.280 54 C CA 1.365 60.398 59.018 0.026 0.000 1.744 54 C CB -0.997 26.741 27.740 -0.002 0.000 1.989 54 C HN 0.663 nan 8.230 nan 0.000 0.491 55 Q N 1.070 120.874 119.800 0.007 0.000 2.084 55 Q HA -0.233 4.105 4.340 -0.004 0.000 0.202 55 Q C 2.263 178.304 176.000 0.067 0.000 0.978 55 Q CA 1.690 57.506 55.803 0.022 0.000 0.844 55 Q CB -0.132 28.604 28.738 -0.004 0.000 0.898 55 Q HN 0.671 nan 8.270 nan 0.000 0.426 56 K N -0.093 120.375 120.400 0.113 0.000 2.103 56 K HA -0.048 4.269 4.320 -0.004 0.000 0.204 56 K C 1.680 178.331 176.600 0.085 0.000 1.052 56 K CA 0.867 57.237 56.287 0.138 0.000 0.945 56 K CB 0.079 32.729 32.500 0.251 0.000 0.722 56 K HN 0.250 nan 8.250 nan 0.000 0.443 57 L N 0.928 122.198 121.223 0.079 0.000 2.591 57 L HA 0.085 4.423 4.340 -0.004 0.000 0.228 57 L C -0.327 176.652 176.870 0.181 0.000 1.133 57 L CA 0.270 55.156 54.840 0.077 0.000 0.880 57 L CB -0.185 41.873 42.059 -0.002 0.000 1.033 57 L HN 0.267 nan 8.230 nan 0.000 0.450 58 E N 0.411 120.684 120.200 0.121 0.000 2.389 58 E HA -0.228 4.120 4.350 -0.004 0.000 0.243 58 E C -0.109 176.555 176.600 0.107 0.000 1.154 58 E CA 0.208 56.667 56.400 0.099 0.000 0.723 58 E CB -1.560 28.195 29.700 0.091 0.000 1.261 58 E HN 0.454 nan 8.360 nan 0.000 0.390 59 I N 1.679 122.317 120.570 0.114 0.000 2.337 59 I HA 0.052 4.220 4.170 -0.004 0.000 0.291 59 I C 0.685 176.832 176.117 0.050 0.000 1.046 59 I CA -0.174 61.188 61.300 0.104 0.000 1.324 59 I CB 0.522 38.599 38.000 0.128 0.000 1.409 59 I HN 0.079 nan 8.210 nan 0.000 0.494 60 N N 7.330 126.051 118.700 0.034 0.000 3.234 60 N HA 0.251 4.988 4.740 -0.004 0.000 0.272 60 N C -0.965 174.551 175.510 0.009 0.000 1.254 60 N CA -0.010 53.047 53.050 0.012 0.000 1.087 60 N CB 1.321 39.813 38.487 0.009 0.000 1.356 60 N HN 0.206 nan 8.380 nan 0.000 0.511 61 V N 2.529 122.444 119.914 0.002 0.000 2.656 61 V HA 0.400 4.517 4.120 -0.004 0.000 0.307 61 V C -2.036 174.024 176.094 -0.056 0.000 1.051 61 V CA -1.646 60.655 62.300 0.002 0.000 0.893 61 V CB 2.789 34.633 31.823 0.034 0.000 0.999 61 V HN 0.320 nan 8.190 nan 0.000 0.426 62 P HA 0.216 nan 4.420 nan 0.000 0.268 62 P C -0.974 176.109 177.300 -0.361 0.000 1.205 62 P CA 0.063 62.993 63.100 -0.284 0.000 0.771 62 P CB 1.144 32.641 31.700 -0.338 0.000 0.858 63 V N 4.238 123.865 119.914 -0.478 0.000 2.448 63 V HA 0.326 4.443 4.120 -0.004 0.000 0.295 63 V C -0.580 175.209 176.094 -0.509 0.000 1.025 63 V CA -0.482 61.617 62.300 -0.335 0.000 0.859 63 V CB 0.943 32.656 31.823 -0.184 0.000 0.988 63 V HN 0.415 nan 8.190 nan 0.000 0.431 64 Y N 2.210 122.401 120.300 -0.181 0.000 2.393 64 Y HA 0.737 5.284 4.550 -0.004 0.000 0.341 64 Y C 0.490 176.303 175.900 -0.145 0.000 0.988 64 Y CA -0.761 57.234 58.100 -0.176 0.000 1.078 64 Y CB 1.895 40.224 38.460 -0.217 0.000 1.203 64 Y HN 0.700 nan 8.280 nan 0.000 0.453 65 A N 1.852 124.649 122.820 -0.039 0.000 2.328 65 A HA 0.683 5.001 4.320 -0.004 0.000 0.284 65 A C 0.532 177.928 177.584 -0.314 0.000 1.160 65 A CA 0.399 52.361 52.037 -0.126 0.000 0.818 65 A CB 0.063 18.989 19.000 -0.124 0.000 1.087 65 A HN 0.953 nan 8.150 nan 0.000 0.504 66 G N 1.308 109.956 108.800 -0.254 0.000 3.410 66 G HA2 0.472 4.430 3.960 -0.004 0.000 0.189 66 G HA3 0.472 4.430 3.960 -0.004 0.000 0.189 66 G C 0.061 174.900 174.900 -0.101 0.000 1.404 66 G CA -0.606 44.306 45.100 -0.313 0.000 0.898 66 G HN 0.534 nan 8.290 nan 0.000 0.650 67 M N 2.634 122.280 119.600 0.078 0.000 2.184 67 M HA 0.216 4.694 4.480 -0.004 0.000 0.351 67 M C -1.664 174.665 176.300 0.049 0.000 1.395 67 M CA -2.297 53.069 55.300 0.110 0.000 1.117 67 M CB 1.200 33.853 32.600 0.088 0.000 1.708 67 M HN 0.215 nan 8.290 nan 0.000 0.468 68 P HA 0.020 nan 4.420 nan 0.000 0.245 68 P C -0.174 177.139 177.300 0.022 0.000 1.206 68 P CA 0.751 63.869 63.100 0.030 0.000 0.781 68 P CB 0.775 32.495 31.700 0.033 0.000 0.994 69 Q N -0.072 119.739 119.800 0.019 0.000 2.456 69 Q HA 0.415 4.753 4.340 -0.004 0.000 0.284 69 Q C -2.767 173.225 176.000 -0.013 0.000 1.061 69 Q CA -2.130 53.673 55.803 0.001 0.000 0.799 69 Q CB 2.212 30.952 28.738 0.003 0.000 1.445 69 Q HN -0.007 nan 8.270 nan 0.000 0.411 70 P HA 0.171 nan 4.420 nan 0.000 0.273 70 P C 0.915 178.193 177.300 -0.036 0.000 1.250 70 P CA -0.175 62.891 63.100 -0.056 0.000 0.793 70 P CB 0.552 32.194 31.700 -0.098 0.000 1.011 71 I N -2.468 118.080 120.570 -0.036 0.000 2.546 71 I HA -0.054 4.113 4.170 -0.004 0.000 0.255 71 I C 1.775 177.881 176.117 -0.019 0.000 1.163 71 I CA 1.613 62.900 61.300 -0.022 0.000 1.457 71 I CB -0.232 37.757 38.000 -0.020 0.000 1.092 71 I HN 0.166 nan 8.210 nan 0.000 0.434 72 M N 0.829 120.416 119.600 -0.022 0.000 2.049 72 M HA 0.219 4.697 4.480 -0.004 0.000 0.223 72 M C 0.660 176.954 176.300 -0.010 0.000 1.356 72 M CA -0.111 55.184 55.300 -0.010 0.000 1.017 72 M CB 0.686 33.288 32.600 0.003 0.000 1.639 72 M HN 0.183 nan 8.290 nan 0.000 0.583 73 R N 1.429 121.919 120.500 -0.016 0.000 2.707 73 R HA 0.192 4.530 4.340 -0.004 0.000 0.270 73 R C -0.040 176.240 176.300 -0.033 0.000 1.083 73 R CA -0.368 55.725 56.100 -0.012 0.000 1.182 73 R CB 0.253 30.548 30.300 -0.008 0.000 1.084 73 R HN 0.238 nan 8.270 nan 0.000 0.528 74 Q N 1.698 121.481 119.800 -0.027 0.000 2.255 74 Q HA -0.106 4.231 4.340 -0.004 0.000 0.280 74 Q C -0.479 175.496 176.000 -0.042 0.000 1.068 74 Q CA 0.186 55.975 55.803 -0.023 0.000 0.911 74 Q CB 0.711 29.444 28.738 -0.010 0.000 1.157 74 Q HN 0.603 nan 8.270 nan 0.000 0.380 75 Q N 4.109 123.891 119.800 -0.032 0.000 2.315 75 Q HA 0.147 4.485 4.340 -0.004 0.000 0.289 75 Q C -0.603 175.386 176.000 -0.018 0.000 1.044 75 Q CA 0.067 55.847 55.803 -0.039 0.000 0.920 75 Q CB 0.388 29.119 28.738 -0.011 0.000 1.214 75 Q HN 0.647 nan 8.270 nan 0.000 0.392 76 I N 1.478 122.022 120.570 -0.043 0.000 2.693 76 I HA 0.736 4.904 4.170 -0.004 0.000 0.303 76 I C -0.411 175.773 176.117 0.111 0.000 1.025 76 I CA -1.195 60.127 61.300 0.036 0.000 1.086 76 I CB 1.707 39.698 38.000 -0.016 0.000 1.268 76 I HN 0.477 nan 8.210 nan 0.000 0.440 77 V N 1.752 121.789 119.914 0.205 0.000 3.181 77 V HA 0.966 5.083 4.120 -0.004 0.000 0.314 77 V C 0.167 176.430 176.094 0.282 0.000 1.173 77 V CA -0.566 61.889 62.300 0.257 0.000 1.052 77 V CB 1.300 33.214 31.823 0.150 0.000 1.123 77 V HN 1.106 nan 8.190 nan 0.000 0.454 78 A N 0.901 123.747 122.820 0.044 0.000 2.310 78 A HA 0.770 5.087 4.320 -0.004 0.000 0.299 78 A C -0.024 177.602 177.584 0.070 0.000 1.147 78 A CA 0.633 52.646 52.037 -0.040 0.000 0.818 78 A CB 0.051 18.743 19.000 -0.514 0.000 1.096 78 A HN 2.057 nan 8.150 nan 0.000 0.495 85 T N -1.322 113.248 114.554 0.026 0.000 2.770 85 T HA 0.265 4.612 4.350 -0.004 0.000 0.263 85 T C 1.705 176.424 174.700 0.030 0.000 1.039 85 T CA 2.613 64.724 62.100 0.020 0.000 1.142 85 T CB 0.176 69.053 68.868 0.015 0.000 0.868 85 T HN 0.496 nan 8.240 nan 0.000 0.435 86 G N 0.404 109.232 108.800 0.048 0.000 2.192 86 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.193 86 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.193 86 G C 0.010 174.969 174.900 0.098 0.000 0.999 86 G CA 0.024 45.166 45.100 0.071 0.000 0.659 86 G HN 0.823 nan 8.290 nan 0.000 0.503 87 L N 2.082 123.348 121.223 0.072 0.000 2.806 87 L HA 0.393 4.730 4.340 -0.004 0.000 0.319 87 L C -0.402 176.471 176.870 0.005 0.000 1.307 87 L CA -0.997 53.899 54.840 0.094 0.000 0.710 87 L CB 0.057 42.199 42.059 0.139 0.000 1.093 87 L HN 0.142 nan 8.230 nan 0.000 0.546 88 D N -0.060 120.228 120.400 -0.187 0.000 2.358 88 D HA 0.665 5.303 4.640 -0.004 0.000 0.244 88 D C 1.102 176.911 176.300 -0.818 0.000 1.163 88 D CA 0.885 54.595 54.000 -0.484 0.000 0.945 88 D CB 1.581 41.988 40.800 -0.654 0.000 1.152 88 D HN 0.399 nan 8.370 nan 0.000 0.451 89 G N 0.377 108.699 108.800 -0.797 0.000 3.178 89 G HA2 -0.165 3.792 3.960 -0.004 0.000 0.200 89 G HA3 -0.165 3.792 3.960 -0.004 0.000 0.200 89 G C -2.323 172.370 174.900 -0.345 0.000 1.831 89 G CA -0.607 44.141 45.100 -0.586 0.000 1.470 89 G HN 0.523 nan 8.290 nan 0.000 0.591 90 P HA 0.555 nan 4.420 nan 0.000 0.272 90 P C -0.226 176.704 177.300 -0.618 0.000 1.223 90 P CA -0.269 62.533 63.100 -0.496 0.000 0.784 90 P CB 1.434 32.740 31.700 -0.657 0.000 0.923 91 V N 3.112 122.709 119.914 -0.528 0.000 2.407 91 V HA 0.308 4.425 4.120 -0.004 0.000 0.278 91 V C -0.098 175.705 176.094 -0.484 0.000 1.037 91 V CA -0.041 62.037 62.300 -0.370 0.000 0.900 91 V CB -0.246 31.461 31.823 -0.194 0.000 0.983 91 V HN 0.338 nan 8.190 nan 0.000 0.459 92 F N 2.178 122.099 119.950 -0.048 0.000 2.492 92 F HA 0.558 5.082 4.527 -0.004 0.000 0.327 92 F C 0.676 176.458 175.800 -0.030 0.000 1.079 92 F CA -0.919 57.058 58.000 -0.037 0.000 0.967 92 F CB 1.230 40.207 39.000 -0.038 0.000 1.169 92 F HN 0.380 nan 8.300 nan 0.000 0.472 93 E N 1.703 122.012 120.200 0.182 0.000 2.369 93 E HA 0.264 4.611 4.350 -0.004 0.000 0.255 93 E C -2.262 174.387 176.600 0.081 0.000 1.172 93 E CA -1.803 54.654 56.400 0.095 0.000 0.932 93 E CB -0.102 29.637 29.700 0.065 0.000 1.040 93 E HN 0.239 nan 8.360 nan 0.000 0.454 94 P HA 0.011 nan 4.420 nan 0.000 0.265 94 P C -0.212 177.091 177.300 0.004 0.000 1.193 94 P CA 0.144 63.256 63.100 0.020 0.000 0.765 94 P CB 0.353 32.060 31.700 0.011 0.000 0.823 95 L N 3.518 124.729 121.223 -0.019 0.000 2.433 95 L HA 0.056 4.393 4.340 -0.004 0.000 0.275 95 L C 1.235 178.085 176.870 -0.033 0.000 1.128 95 L CA 0.390 55.205 54.840 -0.043 0.000 0.875 95 L CB 0.450 42.467 42.059 -0.071 0.000 1.171 95 L HN 0.576 nan 8.230 nan 0.000 0.463 96 T N 0.827 115.364 114.554 -0.029 0.000 3.023 96 T HA 0.117 4.465 4.350 -0.004 0.000 0.253 96 T C 0.838 175.516 174.700 -0.036 0.000 1.038 96 T CA -0.291 61.794 62.100 -0.026 0.000 0.962 96 T CB 0.192 69.051 68.868 -0.015 0.000 1.018 96 T HN 0.493 nan 8.240 nan 0.000 0.521 97 R N 1.649 122.121 120.500 -0.047 0.000 2.457 97 R HA 0.478 4.815 4.340 -0.004 0.000 0.284 97 R C -0.558 175.699 176.300 -0.072 0.000 1.024 97 R CA -0.524 55.542 56.100 -0.058 0.000 1.025 97 R CB 0.741 31.005 30.300 -0.060 0.000 1.063 97 R HN 0.483 nan 8.270 nan 0.000 0.493 98 Q N 1.760 121.511 119.800 -0.081 0.000 2.433 98 Q HA 0.592 4.930 4.340 -0.004 0.000 0.279 98 Q C -1.073 174.852 176.000 -0.125 0.000 1.105 98 Q CA -1.215 54.534 55.803 -0.089 0.000 0.815 98 Q CB 1.809 30.504 28.738 -0.071 0.000 1.403 98 Q HN 0.621 nan 8.270 nan 0.000 0.435 99 A N 1.343 124.086 122.820 -0.129 0.000 2.406 99 A HA 0.170 4.488 4.320 -0.004 0.000 0.243 99 A C 0.117 177.584 177.584 -0.196 0.000 1.082 99 A CA -0.354 51.577 52.037 -0.177 0.000 0.786 99 A CB 0.156 19.076 19.000 -0.133 0.000 1.029 99 A HN 0.634 nan 8.150 nan 0.000 0.495 100 E N 0.625 120.634 120.200 -0.319 0.000 2.408 100 E HA 0.080 4.427 4.350 -0.004 0.000 0.259 100 E C 1.436 177.985 176.600 -0.085 0.000 1.110 100 E CA 0.722 56.964 56.400 -0.264 0.000 0.929 100 E CB 0.525 29.892 29.700 -0.555 0.000 0.971 100 E HN 0.731 nan 8.360 nan 0.000 0.438 101 S N 0.136 115.831 115.700 -0.008 0.000 2.428 101 S HA -0.051 4.417 4.470 -0.004 0.000 0.230 101 S C 0.904 175.566 174.600 0.103 0.000 1.014 101 S CA 0.358 58.581 58.200 0.039 0.000 0.957 101 S CB -0.123 63.100 63.200 0.038 0.000 0.784 101 S HN 0.360 nan 8.310 nan 0.000 0.499 102 T N 3.492 118.154 114.554 0.179 0.000 2.870 102 T HA 0.105 4.452 4.350 -0.004 0.000 0.300 102 T C -0.040 174.826 174.700 0.277 0.000 0.989 102 T CA -0.213 62.030 62.100 0.238 0.000 1.139 102 T CB 0.194 69.233 68.868 0.285 0.000 0.920 102 T HN 0.363 nan 8.240 nan 0.000 0.537 103 H N 2.206 121.354 119.070 0.130 0.000 2.897 103 H HA 0.145 4.698 4.556 -0.005 0.000 0.347 103 H C 1.314 176.709 175.328 0.113 0.000 1.068 103 H CA 0.207 56.321 56.048 0.108 0.000 1.426 103 H CB 0.768 30.568 29.762 0.064 0.000 1.410 103 H HN 0.776 nan 8.280 nan 0.000 0.597 104 A N 5.045 127.893 122.820 0.047 0.000 1.908 104 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 104 A C 2.640 180.353 177.584 0.215 0.000 1.181 104 A CA 1.684 53.799 52.037 0.129 0.000 0.627 104 A CB -0.710 18.327 19.000 0.062 0.000 0.818 104 A HN 0.561 nan 8.150 nan 0.000 0.445 105 V N 0.140 120.285 119.914 0.385 0.000 2.287 105 V HA -0.294 3.824 4.120 -0.004 0.000 0.248 105 V C 2.548 178.691 176.094 0.081 0.000 1.053 105 V CA 2.490 64.900 62.300 0.185 0.000 1.027 105 V CB -0.671 31.217 31.823 0.108 0.000 0.646 105 V HN 0.724 nan 8.190 nan 0.000 0.447 106 K N -0.736 119.727 120.400 0.106 0.000 2.057 106 K HA -0.238 4.079 4.320 -0.004 0.000 0.206 106 K C 2.265 178.865 176.600 -0.001 0.000 1.050 106 K CA 1.788 58.098 56.287 0.038 0.000 0.935 106 K CB -0.383 32.154 32.500 0.062 0.000 0.715 106 K HN 0.539 nan 8.250 nan 0.000 0.439 107 Y N 1.269 121.488 120.300 -0.136 0.000 2.181 107 Y HA -0.190 4.357 4.550 -0.005 0.000 0.288 107 Y C 1.643 177.409 175.900 -0.222 0.000 1.146 107 Y CA 1.645 59.562 58.100 -0.304 0.000 1.164 107 Y CB -0.161 37.814 38.460 -0.809 0.000 0.982 107 Y HN 0.020 nan 8.280 nan 0.000 0.515 108 I N -0.097 120.284 120.570 -0.315 0.000 2.179 108 I HA -0.334 3.833 4.170 -0.004 0.000 0.242 108 I C 2.396 178.352 176.117 -0.269 0.000 1.088 108 I CA 1.661 62.763 61.300 -0.331 0.000 1.357 108 I CB -0.427 37.513 38.000 -0.101 0.000 1.051 108 I HN 0.243 nan 8.210 nan 0.000 0.409 109 I N 0.671 121.144 120.570 -0.162 0.000 2.127 109 I HA -0.344 3.823 4.170 -0.004 0.000 0.241 109 I C 2.145 178.176 176.117 -0.142 0.000 1.075 109 I CA 1.591 62.819 61.300 -0.120 0.000 1.334 109 I CB -0.555 37.401 38.000 -0.073 0.000 1.040 109 I HN 0.253 nan 8.210 nan 0.000 0.405 110 D N 0.381 120.687 120.400 -0.157 0.000 2.117 110 D HA -0.144 4.493 4.640 -0.004 0.000 0.197 110 D C 2.229 178.425 176.300 -0.174 0.000 0.987 110 D CA 1.694 55.615 54.000 -0.133 0.000 0.829 110 D CB -0.469 40.276 40.800 -0.092 0.000 0.961 110 D HN 0.294 nan 8.370 nan 0.000 0.460 111 T N 0.939 115.305 114.554 -0.313 0.000 2.777 111 T HA -0.040 4.307 4.350 -0.004 0.000 0.266 111 T C 2.253 176.836 174.700 -0.196 0.000 1.040 111 T CA 0.513 62.427 62.100 -0.310 0.000 1.141 111 T CB -0.275 68.228 68.868 -0.608 0.000 0.868 111 T HN 0.098 nan 8.240 nan 0.000 0.444 112 L N 0.317 121.425 121.223 -0.193 0.000 2.017 112 L HA -0.082 4.256 4.340 -0.004 0.000 0.208 112 L C 2.763 179.581 176.870 -0.087 0.000 1.073 112 L CA 0.933 55.700 54.840 -0.122 0.000 0.745 112 L CB -0.532 41.460 42.059 -0.111 0.000 0.894 112 L HN 0.228 nan 8.230 nan 0.000 0.432 113 M N -0.569 118.980 119.600 -0.086 0.000 2.159 113 M HA -0.131 4.346 4.480 -0.004 0.000 0.263 113 M C 2.313 178.584 176.300 -0.049 0.000 1.063 113 M CA 1.769 57.033 55.300 -0.060 0.000 1.110 113 M CB -1.259 31.308 32.600 -0.055 0.000 1.374 113 M HN 0.284 nan 8.290 nan 0.000 0.411 114 A N 0.032 122.818 122.820 -0.056 0.000 2.218 114 A HA 0.099 4.417 4.320 -0.004 0.000 0.209 114 A C 1.393 178.956 177.584 -0.034 0.000 1.168 114 A CA 0.494 52.508 52.037 -0.039 0.000 0.804 114 A CB -0.438 18.540 19.000 -0.036 0.000 0.834 114 A HN 0.514 nan 8.150 nan 0.000 0.482 115 S N -0.461 115.213 115.700 -0.043 0.000 2.655 115 S HA 0.285 4.752 4.470 -0.004 0.000 0.265 115 S C -0.153 174.433 174.600 -0.023 0.000 1.240 115 S CA -0.275 57.905 58.200 -0.033 0.000 0.986 115 S CB 0.641 63.816 63.200 -0.042 0.000 0.985 115 S HN 0.193 nan 8.310 nan 0.000 0.562 116 D N 0.005 120.396 120.400 -0.016 0.000 2.460 116 D HA 0.290 4.928 4.640 -0.004 0.000 0.229 116 D C 1.272 177.565 176.300 -0.012 0.000 1.170 116 D CA 0.758 54.751 54.000 -0.011 0.000 0.827 116 D CB -0.261 40.535 40.800 -0.006 0.000 0.973 116 D HN 0.953 nan 8.370 nan 0.000 0.496 117 G N 2.396 111.185 108.800 -0.017 0.000 2.155 117 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.257 117 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.257 117 G C 0.535 175.428 174.900 -0.010 0.000 0.983 117 G CA 0.512 45.602 45.100 -0.016 0.000 0.676 117 G HN 0.416 nan 8.290 nan 0.000 0.528 118 D N -0.433 119.963 120.400 -0.007 0.000 2.368 118 D HA 0.245 4.883 4.640 -0.004 0.000 0.218 118 D C 0.887 177.189 176.300 0.004 0.000 1.112 118 D CA -0.366 53.635 54.000 0.001 0.000 0.834 118 D CB 0.066 40.868 40.800 0.005 0.000 0.953 118 D HN 0.462 nan 8.370 nan 0.000 0.505 119 I N 0.763 121.331 120.570 -0.004 0.000 2.385 119 I HA 0.198 4.366 4.170 -0.004 0.000 0.294 119 I C 0.056 176.174 176.117 0.002 0.000 0.988 119 I CA -0.321 60.979 61.300 -0.000 0.000 1.265 119 I CB 1.744 39.733 38.000 -0.018 0.000 1.388 119 I HN -0.258 nan 8.210 nan 0.000 0.480 120 T N 6.897 121.461 114.554 0.017 0.000 2.794 120 T HA 0.532 4.879 4.350 -0.004 0.000 0.280 120 T C -0.122 174.590 174.700 0.020 0.000 0.987 120 T CA -0.546 61.566 62.100 0.020 0.000 0.993 120 T CB 0.918 69.811 68.868 0.043 0.000 0.939 120 T HN 0.260 nan 8.240 nan 0.000 0.449 121 L N 2.894 124.121 121.223 0.005 0.000 2.312 121 L HA 0.590 4.928 4.340 -0.004 0.000 0.281 121 L C -0.366 176.513 176.870 0.015 0.000 1.070 121 L CA -0.907 53.938 54.840 0.008 0.000 0.805 121 L CB 1.191 43.241 42.059 -0.014 0.000 1.174 121 L HN 0.345 nan 8.230 nan 0.000 0.434 122 V N 3.546 123.480 119.914 0.033 0.000 2.320 122 V HA 0.261 4.378 4.120 -0.004 0.000 0.268 122 V C -2.392 173.725 176.094 0.040 0.000 1.021 122 V CA -1.388 60.936 62.300 0.040 0.000 0.813 122 V CB 1.039 32.901 31.823 0.065 0.000 1.054 122 V HN 0.589 nan 8.190 nan 0.000 0.444 123 P HA 0.277 nan 4.420 nan 0.000 0.287 123 P C 0.334 177.653 177.300 0.032 0.000 1.294 123 P CA -0.098 63.015 63.100 0.022 0.000 0.776 123 P CB 1.511 33.211 31.700 0.000 0.000 0.889 124 V N 0.789 120.731 119.914 0.045 0.000 3.078 124 V HA 0.641 4.758 4.120 -0.004 0.000 0.344 124 V C 0.366 176.496 176.094 0.061 0.000 1.409 124 V CA 0.096 62.430 62.300 0.055 0.000 1.146 124 V CB 0.377 32.241 31.823 0.068 0.000 1.126 124 V HN 0.509 nan 8.190 nan 0.000 0.513 125 G N 0.172 109.002 108.800 0.051 0.000 3.211 125 G HA2 0.729 4.686 3.960 -0.004 0.000 0.262 125 G HA3 0.729 4.686 3.960 -0.004 0.000 0.262 125 G C -3.265 171.642 174.900 0.012 0.000 1.352 125 G CA -1.990 43.145 45.100 0.059 0.000 1.004 125 G HN 0.182 nan 8.290 nan 0.000 0.559 126 P HA 0.155 nan 4.420 nan 0.000 0.268 126 P C 0.373 177.644 177.300 -0.049 0.000 1.208 126 P CA 0.026 63.066 63.100 -0.099 0.000 0.777 126 P CB 0.672 32.279 31.700 -0.155 0.000 0.875 127 L N 0.883 122.074 121.223 -0.053 0.000 2.629 127 L HA 0.021 4.358 4.340 -0.004 0.000 0.230 127 L C 1.753 178.609 176.870 -0.022 0.000 1.151 127 L CA 0.342 55.167 54.840 -0.025 0.000 0.924 127 L CB -0.534 41.518 42.059 -0.011 0.000 1.137 127 L HN 0.349 nan 8.230 nan 0.000 0.457 128 S N 0.405 116.088 115.700 -0.028 0.000 2.365 128 S HA -0.199 4.268 4.470 -0.004 0.000 0.225 128 S C 1.702 176.308 174.600 0.010 0.000 1.039 128 S CA 1.657 59.848 58.200 -0.015 0.000 1.033 128 S CB -0.247 62.943 63.200 -0.016 0.000 0.887 128 S HN 0.541 nan 8.310 nan 0.000 0.447 129 N N 1.349 120.065 118.700 0.025 0.000 2.120 129 N HA -0.006 4.731 4.740 -0.004 0.000 0.188 129 N C 1.601 177.126 175.510 0.026 0.000 1.024 129 N CA 0.948 54.027 53.050 0.049 0.000 0.852 129 N CB -0.434 38.089 38.487 0.060 0.000 1.003 129 N HN 0.306 nan 8.380 nan 0.000 0.424 130 I N 1.008 121.583 120.570 0.007 0.000 2.202 130 I HA -0.097 4.070 4.170 -0.004 0.000 0.242 130 I C 2.305 178.413 176.117 -0.015 0.000 1.091 130 I CA 0.663 61.957 61.300 -0.009 0.000 1.368 130 I CB -1.623 36.363 38.000 -0.023 0.000 1.058 130 I HN -0.010 nan 8.210 nan 0.000 0.410 131 A N 0.811 123.623 122.820 -0.013 0.000 1.902 131 A HA -0.114 4.204 4.320 -0.004 0.000 0.217 131 A C 2.547 180.124 177.584 -0.012 0.000 1.181 131 A CA 1.716 53.745 52.037 -0.013 0.000 0.623 131 A CB -0.914 18.079 19.000 -0.012 0.000 0.818 131 A HN 0.251 nan 8.150 nan 0.000 0.443 132 V N -0.260 119.650 119.914 -0.007 0.000 2.427 132 V HA -0.189 3.928 4.120 -0.004 0.000 0.248 132 V C 3.022 179.106 176.094 -0.017 0.000 1.051 132 V CA 1.743 64.037 62.300 -0.011 0.000 1.048 132 V CB -1.164 30.656 31.823 -0.005 0.000 0.666 132 V HN 0.604 nan 8.190 nan 0.000 0.456 133 A N -0.423 122.390 122.820 -0.011 0.000 1.902 133 A HA -0.229 4.089 4.320 -0.004 0.000 0.217 133 A C 2.252 179.819 177.584 -0.029 0.000 1.181 133 A CA 2.125 54.150 52.037 -0.021 0.000 0.623 133 A CB -0.486 18.501 19.000 -0.021 0.000 0.818 133 A HN 0.480 nan 8.150 nan 0.000 0.443 134 M N -1.265 118.319 119.600 -0.026 0.000 2.149 134 M HA -0.137 4.341 4.480 -0.004 0.000 0.261 134 M C 2.134 178.420 176.300 -0.023 0.000 1.064 134 M CA 1.247 56.531 55.300 -0.027 0.000 1.102 134 M CB -0.210 32.374 32.600 -0.027 0.000 1.369 134 M HN 0.215 nan 8.290 nan 0.000 0.408 135 R N -0.623 119.865 120.500 -0.020 0.000 2.223 135 R HA 0.131 4.468 4.340 -0.004 0.000 0.198 135 R C 1.833 178.121 176.300 -0.021 0.000 0.984 135 R CA 0.665 56.754 56.100 -0.018 0.000 1.018 135 R CB -0.509 29.782 30.300 -0.014 0.000 0.945 135 R HN 0.459 nan 8.270 nan 0.000 0.479 136 M N 0.041 119.626 119.600 -0.026 0.000 2.288 136 M HA -0.080 4.397 4.480 -0.004 0.000 0.266 136 M C 0.034 176.317 176.300 -0.028 0.000 1.072 136 M CA 1.393 56.675 55.300 -0.029 0.000 1.132 136 M CB 0.478 33.056 32.600 -0.037 0.000 1.386 136 M HN -0.183 nan 8.290 nan 0.000 0.432 137 Q N -0.100 119.682 119.800 -0.029 0.000 3.412 137 Q HA 0.301 4.639 4.340 -0.004 0.000 0.219 137 Q C -2.438 173.545 176.000 -0.029 0.000 0.913 137 Q CA -1.733 54.052 55.803 -0.030 0.000 0.722 137 Q CB 1.010 29.727 28.738 -0.035 0.000 1.385 137 Q HN 0.035 nan 8.270 nan 0.000 0.461 138 P HA -0.067 nan 4.420 nan 0.000 0.225 138 P C 0.640 177.927 177.300 -0.023 0.000 1.148 138 P CA 1.210 64.297 63.100 -0.022 0.000 0.779 138 P CB 0.290 31.980 31.700 -0.016 0.000 0.780 139 A N 0.292 123.097 122.820 -0.024 0.000 2.178 139 A HA -0.148 4.169 4.320 -0.004 0.000 0.218 139 A C 1.967 179.533 177.584 -0.031 0.000 1.157 139 A CA 1.037 53.059 52.037 -0.025 0.000 0.689 139 A CB -1.495 17.490 19.000 -0.024 0.000 0.787 139 A HN 0.395 nan 8.150 nan 0.000 0.465 140 I N -3.391 117.158 120.570 -0.036 0.000 2.676 140 I HA -0.117 4.050 4.170 -0.004 0.000 0.259 140 I C 1.870 177.964 176.117 -0.039 0.000 1.194 140 I CA 0.786 62.060 61.300 -0.044 0.000 1.473 140 I CB -0.371 37.597 38.000 -0.054 0.000 1.096 140 I HN 0.187 nan 8.210 nan 0.000 0.443 141 L N 1.731 122.935 121.223 -0.033 0.000 1.989 141 L HA -0.098 4.240 4.340 -0.004 0.000 0.211 141 L C 0.131 176.984 176.870 -0.028 0.000 1.071 141 L CA 1.798 56.619 54.840 -0.031 0.000 0.749 141 L CB -2.333 39.711 42.059 -0.025 0.000 0.890 141 L HN 0.301 nan 8.230 nan 0.000 0.431 142 P HA -0.125 nan 4.420 nan 0.000 0.226 142 P C 1.041 178.328 177.300 -0.022 0.000 1.153 142 P CA 1.210 64.298 63.100 -0.020 0.000 0.777 142 P CB 0.055 31.745 31.700 -0.016 0.000 0.794 143 K N -0.440 119.944 120.400 -0.027 0.000 2.366 143 K HA 0.117 4.434 4.320 -0.004 0.000 0.198 143 K C 0.984 177.565 176.600 -0.031 0.000 1.044 143 K CA 0.265 56.534 56.287 -0.030 0.000 0.973 143 K CB -0.382 32.095 32.500 -0.038 0.000 0.767 143 K HN 0.215 nan 8.250 nan 0.000 0.475 144 I N 1.548 122.098 120.570 -0.033 0.000 2.379 144 I HA 0.073 4.241 4.170 -0.004 0.000 0.290 144 I C 1.569 177.672 176.117 -0.022 0.000 1.063 144 I CA -0.174 61.106 61.300 -0.032 0.000 1.351 144 I CB 1.111 39.087 38.000 -0.040 0.000 1.410 144 I HN 0.091 nan 8.210 nan 0.000 0.505 145 R N 5.077 125.569 120.500 -0.014 0.000 2.066 145 R HA 0.005 4.342 4.340 -0.004 0.000 0.232 145 R C 0.466 176.765 176.300 -0.002 0.000 1.131 145 R CA 1.420 57.517 56.100 -0.004 0.000 0.955 145 R CB 0.365 30.669 30.300 0.005 0.000 0.851 145 R HN 0.774 nan 8.270 nan 0.000 0.432 146 E N -1.128 119.070 120.200 -0.003 0.000 2.416 146 E HA 0.318 4.665 4.350 -0.004 0.000 0.280 146 E C -1.693 174.893 176.600 -0.022 0.000 1.055 146 E CA -0.670 55.726 56.400 -0.006 0.000 0.825 146 E CB 1.507 31.223 29.700 0.027 0.000 1.312 146 E HN 0.122 nan 8.360 nan 0.000 0.452 147 I N 2.605 123.144 120.570 -0.051 0.000 2.410 147 I HA 0.328 4.496 4.170 -0.004 0.000 0.286 147 I C -0.857 175.212 176.117 -0.080 0.000 1.009 147 I CA -0.961 60.296 61.300 -0.070 0.000 1.111 147 I CB 1.802 39.729 38.000 -0.121 0.000 1.262 147 I HN 0.181 nan 8.210 nan 0.000 0.443 148 V N 7.301 127.188 119.914 -0.045 0.000 2.293 148 V HA 0.375 4.492 4.120 -0.004 0.000 0.275 148 V C -0.194 175.874 176.094 -0.044 0.000 1.021 148 V CA -0.573 61.690 62.300 -0.063 0.000 0.815 148 V CB 1.038 32.863 31.823 0.002 0.000 1.025 148 V HN 0.509 nan 8.190 nan 0.000 0.448 149 L N 2.455 123.640 121.223 -0.065 0.000 2.342 149 L HA 0.794 5.131 4.340 -0.004 0.000 0.271 149 L C -0.461 176.410 176.870 0.001 0.000 1.008 149 L CA -0.668 54.156 54.840 -0.026 0.000 0.818 149 L CB 1.734 43.767 42.059 -0.043 0.000 1.296 149 L HN 0.467 nan 8.230 nan 0.000 0.427 150 M N 2.853 122.470 119.600 0.028 0.000 2.080 150 M HA 0.753 5.230 4.480 -0.004 0.000 0.350 150 M C -0.216 176.114 176.300 0.049 0.000 1.173 150 M CA 0.145 55.472 55.300 0.046 0.000 1.052 150 M CB -0.021 32.619 32.600 0.067 0.000 1.577 150 M HN 1.059 nan 8.290 nan 0.000 0.455 151 G N 2.339 111.171 108.800 0.054 0.000 2.340 151 G HA2 0.512 4.470 3.960 -0.004 0.000 0.298 151 G HA3 0.512 4.470 3.960 -0.004 0.000 0.298 151 G C -0.634 174.298 174.900 0.054 0.000 1.498 151 G CA 0.275 45.407 45.100 0.053 0.000 0.847 151 G HN 1.195 nan 8.290 nan 0.000 0.594 152 G N -1.024 107.785 108.800 0.014 0.000 2.828 152 G HA2 0.526 4.483 3.960 -0.004 0.000 0.463 152 G HA3 0.526 4.483 3.960 -0.004 0.000 0.463 152 G C 0.040 174.928 174.900 -0.020 0.000 1.394 152 G CA 0.765 45.853 45.100 -0.020 0.000 0.862 152 G HN 2.749 nan 8.290 nan 0.000 0.540 153 A N -1.278 121.520 122.820 -0.037 0.000 2.532 153 A HA 0.756 5.073 4.320 -0.004 0.000 0.296 153 A C -0.064 177.501 177.584 -0.032 0.000 1.058 153 A CA 0.499 52.495 52.037 -0.069 0.000 0.729 153 A CB 0.582 19.526 19.000 -0.093 0.000 1.285 153 A HN 2.248 nan 8.150 nan 0.000 0.396 154 Y N 1.188 121.471 120.300 -0.028 0.000 2.457 154 Y HA 0.435 4.981 4.550 -0.006 0.000 0.292 154 Y C 1.137 177.024 175.900 -0.022 0.000 1.125 154 Y CA 0.808 58.889 58.100 -0.031 0.000 1.254 154 Y CB -0.292 38.156 38.460 -0.021 0.000 1.012 154 Y HN 0.659 nan 8.280 nan 0.000 0.555 155 G N 0.345 109.017 108.800 -0.213 0.000 3.441 155 G HA2 0.271 4.228 3.960 -0.004 0.000 0.195 155 G HA3 0.271 4.228 3.960 -0.004 0.000 0.195 155 G C -0.601 174.243 174.900 -0.093 0.000 1.633 155 G CA -0.246 44.778 45.100 -0.127 0.000 0.895 155 G HN 0.146 nan 8.290 nan 0.000 0.654 156 T N 0.762 115.256 114.554 -0.100 0.000 2.869 156 T HA 0.521 4.869 4.350 -0.004 0.000 0.295 156 T C 0.771 175.428 174.700 -0.072 0.000 0.987 156 T CA 0.216 62.275 62.100 -0.069 0.000 1.109 156 T CB 1.227 70.062 68.868 -0.055 0.000 0.932 156 T HN 0.588 nan 8.240 nan 0.000 0.518 157 G N 1.758 110.523 108.800 -0.059 0.000 2.508 157 G HA2 0.297 4.254 3.960 -0.004 0.000 0.278 157 G HA3 0.297 4.254 3.960 -0.004 0.000 0.278 157 G C 0.768 175.647 174.900 -0.034 0.000 1.389 157 G CA -0.541 44.530 45.100 -0.049 0.000 1.050 157 G HN 0.706 nan 8.290 nan 0.000 0.522 158 N N -2.046 116.652 118.700 -0.004 0.000 2.742 158 N HA 0.063 4.800 4.740 -0.004 0.000 0.233 158 N C 1.589 177.109 175.510 0.016 0.000 1.033 158 N CA 0.250 53.307 53.050 0.012 0.000 0.993 158 N CB -0.344 38.163 38.487 0.032 0.000 1.544 158 N HN 0.355 nan 8.380 nan 0.000 0.459 159 F N 2.050 121.954 119.950 -0.077 0.000 2.234 159 F HA 0.108 4.631 4.527 -0.007 0.000 0.299 159 F C 0.924 176.578 175.800 -0.245 0.000 1.087 159 F CA 1.377 59.319 58.000 -0.097 0.000 1.340 159 F CB 0.077 39.079 39.000 0.003 0.000 1.031 159 F HN 0.292 nan 8.300 nan 0.000 0.500 160 T N -4.387 110.075 114.554 -0.153 0.000 2.864 160 T HA 0.373 4.720 4.350 -0.004 0.000 0.289 160 T C -2.111 172.512 174.700 -0.127 0.000 1.082 160 T CA -1.793 60.183 62.100 -0.207 0.000 1.009 160 T CB 1.373 70.038 68.868 -0.338 0.000 1.234 160 T HN -0.358 nan 8.240 nan 0.000 0.526 161 P HA 0.049 nan 4.420 nan 0.000 0.219 161 P C 1.302 178.567 177.300 -0.059 0.000 1.146 161 P CA 0.824 63.885 63.100 -0.065 0.000 0.808 161 P CB 0.053 31.725 31.700 -0.047 0.000 0.779 162 S N -1.768 113.891 115.700 -0.067 0.000 2.483 162 S HA 0.349 4.816 4.470 -0.004 0.000 0.221 162 S C 0.911 175.475 174.600 -0.060 0.000 1.030 162 S CA 0.145 58.316 58.200 -0.048 0.000 0.925 162 S CB 0.090 63.279 63.200 -0.018 0.000 0.795 162 S HN 0.113 nan 8.310 nan 0.000 0.511 163 A N 1.265 124.025 122.820 -0.099 0.000 2.386 163 A HA 0.648 4.965 4.320 -0.004 0.000 0.311 163 A C -0.555 176.995 177.584 -0.057 0.000 1.068 163 A CA -0.575 51.411 52.037 -0.086 0.000 0.743 163 A CB 1.223 20.172 19.000 -0.084 0.000 1.258 163 A HN 0.096 nan 8.150 nan 0.000 0.429 164 E N 1.683 121.872 120.200 -0.019 0.000 2.313 164 E HA 0.209 4.556 4.350 -0.004 0.000 0.272 164 E C 0.243 176.883 176.600 0.067 0.000 1.038 164 E CA -0.516 55.900 56.400 0.027 0.000 0.863 164 E CB 0.772 30.471 29.700 -0.002 0.000 1.060 164 E HN 0.583 nan 8.360 nan 0.000 0.402 165 F N 5.615 125.564 119.950 -0.001 0.000 2.065 165 F HA -0.300 4.226 4.527 -0.001 0.000 0.298 165 F C 1.504 177.266 175.800 -0.063 0.000 1.112 165 F CA 2.086 60.060 58.000 -0.043 0.000 1.212 165 F CB -0.196 38.785 39.000 -0.031 0.000 0.975 165 F HN 0.497 nan 8.300 nan 0.000 0.476 166 N N 0.885 119.490 118.700 -0.159 0.000 2.094 166 N HA -0.206 4.531 4.740 -0.004 0.000 0.191 166 N C 1.948 177.297 175.510 -0.267 0.000 1.023 166 N CA 1.915 54.822 53.050 -0.238 0.000 0.857 166 N CB -0.483 37.987 38.487 -0.027 0.000 1.013 166 N HN 0.303 nan 8.380 nan 0.000 0.426 167 I N 0.016 120.488 120.570 -0.163 0.000 2.193 167 I HA -0.169 3.999 4.170 -0.004 0.000 0.240 167 I C 2.082 178.065 176.117 -0.222 0.000 1.084 167 I CA 0.659 61.869 61.300 -0.150 0.000 1.365 167 I CB -1.342 36.595 38.000 -0.104 0.000 1.064 167 I HN -0.017 nan 8.210 nan 0.000 0.410 168 F N 2.332 122.052 119.950 -0.383 0.000 2.154 168 F HA -0.213 4.307 4.527 -0.013 0.000 0.301 168 F C 2.480 177.969 175.800 -0.518 0.000 1.087 168 F CA 1.356 59.094 58.000 -0.435 0.000 1.274 168 F CB -0.348 38.453 39.000 -0.331 0.000 1.009 168 F HN 0.060 nan 8.300 nan 0.000 0.485 169 A N -1.435 120.982 122.820 -0.672 0.000 2.019 169 A HA -0.124 4.194 4.320 -0.004 0.000 0.219 169 A C 0.626 177.934 177.584 -0.460 0.000 1.164 169 A CA 1.766 53.385 52.037 -0.697 0.000 0.644 169 A CB -0.371 18.091 19.000 -0.897 0.000 0.805 169 A HN 0.380 nan 8.150 nan 0.000 0.449 170 D N -2.830 117.336 120.400 -0.391 0.000 2.752 170 D HA 0.250 4.888 4.640 -0.004 0.000 0.242 170 D C -2.533 173.617 176.300 -0.251 0.000 1.295 170 D CA -1.168 52.668 54.000 -0.272 0.000 0.846 170 D CB 0.872 41.563 40.800 -0.181 0.000 1.454 170 D HN -0.051 nan 8.370 nan 0.000 0.535 171 P HA -0.051 nan 4.420 nan 0.000 0.217 171 P C 0.940 178.146 177.300 -0.156 0.000 1.151 171 P CA 0.961 63.865 63.100 -0.326 0.000 0.828 171 P CB 0.697 32.003 31.700 -0.657 0.000 0.788 172 E N -0.227 119.911 120.200 -0.103 0.000 2.107 172 E HA -0.076 4.271 4.350 -0.004 0.000 0.191 172 E C 2.146 178.730 176.600 -0.027 0.000 0.982 172 E CA 1.319 57.699 56.400 -0.033 0.000 0.809 172 E CB -1.167 28.529 29.700 -0.006 0.000 0.756 172 E HN 0.106 nan 8.360 nan 0.000 0.459 173 A N 1.072 123.865 122.820 -0.044 0.000 1.933 173 A HA -0.117 4.201 4.320 -0.004 0.000 0.218 173 A C 2.360 179.946 177.584 0.003 0.000 1.175 173 A CA 1.865 53.886 52.037 -0.026 0.000 0.628 173 A CB -0.837 18.138 19.000 -0.042 0.000 0.814 173 A HN 0.286 nan 8.150 nan 0.000 0.444 174 A N -0.049 122.774 122.820 0.004 0.000 1.902 174 A HA -0.134 4.183 4.320 -0.004 0.000 0.217 174 A C 2.157 179.846 177.584 0.176 0.000 1.181 174 A CA 2.097 54.198 52.037 0.107 0.000 0.623 174 A CB -0.448 18.581 19.000 0.049 0.000 0.818 174 A HN 0.498 nan 8.150 nan 0.000 0.443 175 R N 0.115 120.654 120.500 0.065 0.000 2.091 175 R HA -0.105 4.233 4.340 -0.004 0.000 0.238 175 R C 1.739 178.089 176.300 0.084 0.000 1.136 175 R CA 2.214 58.354 56.100 0.066 0.000 0.959 175 R CB -1.268 29.045 30.300 0.022 0.000 0.856 175 R HN 0.237 nan 8.270 nan 0.000 0.437 176 V N -0.193 119.752 119.914 0.052 0.000 2.287 176 V HA -0.247 3.870 4.120 -0.004 0.000 0.248 176 V C 2.353 178.462 176.094 0.026 0.000 1.053 176 V CA 1.956 64.275 62.300 0.031 0.000 1.027 176 V CB -0.438 31.391 31.823 0.010 0.000 0.646 176 V HN 0.239 nan 8.190 nan 0.000 0.447 177 V N -1.114 118.814 119.914 0.023 0.000 2.295 177 V HA -0.223 3.894 4.120 -0.004 0.000 0.246 177 V C 2.086 178.108 176.094 -0.120 0.000 1.049 177 V CA 2.078 64.336 62.300 -0.069 0.000 1.024 177 V CB -0.708 31.043 31.823 -0.121 0.000 0.648 177 V HN 0.482 nan 8.190 nan 0.000 0.447 178 F N 0.846 120.769 119.950 -0.045 0.000 2.748 178 F HA -0.036 4.491 4.527 0.001 0.000 0.299 178 F C 2.164 177.941 175.800 -0.039 0.000 1.154 178 F CA 1.280 59.248 58.000 -0.055 0.000 1.446 178 F CB -0.326 38.624 39.000 -0.083 0.000 1.112 178 F HN 0.288 nan 8.300 nan 0.000 0.584 179 T N -4.232 110.392 114.554 0.116 0.000 3.134 179 T HA 0.059 4.407 4.350 -0.004 0.000 0.260 179 T C 1.730 176.453 174.700 0.038 0.000 1.027 179 T CA 0.436 62.584 62.100 0.080 0.000 0.913 179 T CB -0.362 68.550 68.868 0.074 0.000 1.046 179 T HN 0.162 nan 8.240 nan 0.000 0.553 180 S N 0.885 116.587 115.700 0.003 0.000 2.436 180 S HA 0.322 4.790 4.470 -0.004 0.000 0.228 180 S C 2.222 176.815 174.600 -0.012 0.000 1.014 180 S CA 0.690 58.880 58.200 -0.016 0.000 0.950 180 S CB -0.870 62.302 63.200 -0.047 0.000 0.784 180 S HN 1.280 nan 8.310 nan 0.000 0.504 181 G N 0.389 109.185 108.800 -0.007 0.000 2.179 181 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.260 181 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.260 181 G C 0.135 175.024 174.900 -0.018 0.000 0.977 181 G CA 0.149 45.248 45.100 -0.001 0.000 0.641 181 G HN 0.703 nan 8.290 nan 0.000 0.533 182 V N 2.024 121.913 119.914 -0.041 0.000 2.775 182 V HA 0.389 4.506 4.120 -0.004 0.000 0.299 182 V C -1.360 174.700 176.094 -0.057 0.000 1.062 182 V CA -1.079 61.191 62.300 -0.049 0.000 1.063 182 V CB 1.131 32.915 31.823 -0.065 0.000 0.994 182 V HN 0.136 nan 8.190 nan 0.000 0.483 183 P HA 0.200 nan 4.420 nan 0.000 0.262 183 P C -0.856 176.402 177.300 -0.070 0.000 1.199 183 P CA 0.346 63.424 63.100 -0.037 0.000 0.763 183 P CB 0.204 31.897 31.700 -0.012 0.000 0.790 184 L N 3.516 124.684 121.223 -0.092 0.000 2.346 184 L HA 0.593 4.930 4.340 -0.004 0.000 0.274 184 L C -0.359 176.439 176.870 -0.121 0.000 1.007 184 L CA -1.099 53.648 54.840 -0.155 0.000 0.818 184 L CB 2.149 44.045 42.059 -0.271 0.000 1.284 184 L HN 0.034 nan 8.230 nan 0.000 0.424 185 V N 3.563 123.385 119.914 -0.153 0.000 2.531 185 V HA 0.432 4.549 4.120 -0.004 0.000 0.301 185 V C -0.297 175.698 176.094 -0.165 0.000 1.034 185 V CA -0.391 61.790 62.300 -0.199 0.000 0.865 185 V CB 2.003 33.594 31.823 -0.386 0.000 0.995 185 V HN 0.762 nan 8.190 nan 0.000 0.424 186 M N 6.039 125.581 119.600 -0.096 0.000 2.043 186 M HA 0.507 4.985 4.480 -0.004 0.000 0.322 186 M C -0.936 175.354 176.300 -0.017 0.000 0.962 186 M CA -0.564 54.736 55.300 0.001 0.000 0.927 186 M CB 1.112 33.793 32.600 0.136 0.000 1.466 186 M HN 0.492 nan 8.290 nan 0.000 0.412 187 M N 4.333 123.916 119.600 -0.028 0.000 2.725 187 M HA 0.292 4.769 4.480 -0.004 0.000 0.322 187 M C 0.435 176.757 176.300 0.036 0.000 1.393 187 M CA -0.044 55.251 55.300 -0.007 0.000 1.452 187 M CB -0.559 32.031 32.600 -0.017 0.000 1.242 187 M HN 0.751 nan 8.290 nan 0.000 0.487 188 G N 1.775 110.605 108.800 0.050 0.000 2.522 188 G HA2 0.513 4.471 3.960 -0.004 0.000 0.304 188 G HA3 0.513 4.471 3.960 -0.004 0.000 0.304 188 G C 0.974 175.888 174.900 0.024 0.000 1.210 188 G CA -0.749 44.376 45.100 0.040 0.000 0.960 188 G HN 0.712 nan 8.290 nan 0.000 0.497 189 L N -0.388 120.833 121.223 -0.003 0.000 2.129 189 L HA -0.149 4.188 4.340 -0.004 0.000 0.212 189 L C 2.428 179.278 176.870 -0.032 0.000 1.087 189 L CA 1.588 56.436 54.840 0.012 0.000 0.757 189 L CB -0.424 41.621 42.059 -0.023 0.000 0.896 189 L HN 0.566 nan 8.230 nan 0.000 0.434 190 D N 0.121 120.436 120.400 -0.141 0.000 2.144 190 D HA -0.230 4.407 4.640 -0.004 0.000 0.199 190 D C 2.095 178.355 176.300 -0.065 0.000 0.984 190 D CA 1.117 54.983 54.000 -0.223 0.000 0.834 190 D CB -0.069 40.354 40.800 -0.629 0.000 0.955 190 D HN 0.272 nan 8.370 nan 0.000 0.465 191 L N 0.369 121.587 121.223 -0.008 0.000 2.084 191 L HA -0.063 4.274 4.340 -0.004 0.000 0.202 191 L C 2.324 179.185 176.870 -0.016 0.000 1.074 191 L CA 1.470 56.316 54.840 0.010 0.000 0.757 191 L CB -0.695 41.380 42.059 0.026 0.000 0.918 191 L HN 0.148 nan 8.230 nan 0.000 0.444 192 T N -2.952 111.611 114.554 0.014 0.000 2.833 192 T HA -0.144 4.203 4.350 -0.004 0.000 0.269 192 T C 1.685 176.354 174.700 -0.051 0.000 1.054 192 T CA 1.377 63.475 62.100 -0.003 0.000 1.135 192 T CB -0.670 68.321 68.868 0.205 0.000 0.869 192 T HN 0.294 nan 8.240 nan 0.000 0.466 193 N N 1.725 120.445 118.700 0.034 0.000 2.443 193 N HA -0.024 4.714 4.740 -0.004 0.000 0.184 193 N C 1.873 177.387 175.510 0.006 0.000 1.037 193 N CA 0.781 53.850 53.050 0.032 0.000 0.896 193 N CB -0.271 38.250 38.487 0.057 0.000 0.959 193 N HN 0.682 nan 8.380 nan 0.000 0.442 194 Q N -0.702 119.094 119.800 -0.007 0.000 2.389 194 Q HA 0.015 4.352 4.340 -0.004 0.000 0.204 194 Q C 0.525 176.537 176.000 0.021 0.000 0.944 194 Q CA 0.595 56.406 55.803 0.014 0.000 0.908 194 Q CB 0.186 28.929 28.738 0.008 0.000 1.002 194 Q HN 0.223 nan 8.270 nan 0.000 0.493 195 T N -0.573 113.951 114.554 -0.051 0.000 3.579 195 T HA 0.338 4.685 4.350 -0.004 0.000 0.328 195 T C -0.234 174.591 174.700 0.208 0.000 1.481 195 T CA -0.568 61.486 62.100 -0.077 0.000 1.144 195 T CB -0.212 68.372 68.868 -0.474 0.000 1.205 195 T HN -0.175 nan 8.240 nan 0.000 0.812 196 V N 4.168 124.292 119.914 0.350 0.000 2.408 196 V HA 0.248 4.365 4.120 -0.004 0.000 0.267 196 V C 1.066 177.427 176.094 0.446 0.000 1.047 196 V CA -1.191 61.305 62.300 0.326 0.000 0.937 196 V CB 0.340 32.277 31.823 0.190 0.000 0.999 196 V HN 0.963 nan 8.190 nan 0.000 0.472 197 C N 7.205 126.684 119.300 0.299 0.000 2.442 197 C HA 0.545 5.002 4.460 -0.004 0.000 0.362 197 C C 1.204 176.143 174.990 -0.085 0.000 1.242 197 C CA -0.199 58.786 59.018 -0.055 0.000 1.741 197 C CB -1.024 26.735 27.740 0.032 0.000 2.378 197 C HN 1.052 nan 8.230 nan 0.000 0.549 198 T N 4.482 118.929 114.554 -0.177 0.000 2.902 198 T HA 0.439 4.787 4.350 -0.004 0.000 0.280 198 T C -1.652 172.979 174.700 -0.115 0.000 0.992 198 T CA -1.414 60.622 62.100 -0.106 0.000 1.015 198 T CB 1.158 69.975 68.868 -0.086 0.000 1.044 198 T HN 0.380 nan 8.240 nan 0.000 0.520 199 P HA -0.096 nan 4.420 nan 0.000 0.216 199 P C 0.943 178.198 177.300 -0.076 0.000 1.150 199 P CA 1.061 64.126 63.100 -0.059 0.000 0.843 199 P CB -0.011 31.666 31.700 -0.039 0.000 0.787 200 D N -1.179 119.167 120.400 -0.091 0.000 2.144 200 D HA -0.092 4.546 4.640 -0.004 0.000 0.200 200 D C 2.045 178.252 176.300 -0.155 0.000 0.978 200 D CA 0.815 54.756 54.000 -0.098 0.000 0.833 200 D CB -0.752 40.001 40.800 -0.079 0.000 0.961 200 D HN -0.036 nan 8.370 nan 0.000 0.470 201 V N 1.161 120.918 119.914 -0.260 0.000 2.295 201 V HA -0.233 3.884 4.120 -0.004 0.000 0.246 201 V C 2.494 178.438 176.094 -0.250 0.000 1.049 201 V CA 1.203 63.250 62.300 -0.421 0.000 1.024 201 V CB -0.352 30.912 31.823 -0.931 0.000 0.648 201 V HN 0.188 nan 8.190 nan 0.000 0.447 202 I N 0.400 120.907 120.570 -0.105 0.000 2.179 202 I HA -0.247 3.921 4.170 -0.004 0.000 0.242 202 I C 2.702 178.808 176.117 -0.018 0.000 1.088 202 I CA 1.546 62.872 61.300 0.043 0.000 1.357 202 I CB -0.714 37.319 38.000 0.054 0.000 1.051 202 I HN 0.283 nan 8.210 nan 0.000 0.409 203 A N 0.888 123.679 122.820 -0.048 0.000 1.917 203 A HA -0.286 4.032 4.320 -0.004 0.000 0.219 203 A C 2.467 180.014 177.584 -0.061 0.000 1.182 203 A CA 2.109 54.118 52.037 -0.047 0.000 0.633 203 A CB -0.769 18.202 19.000 -0.048 0.000 0.819 203 A HN 0.409 nan 8.150 nan 0.000 0.448 204 R N -1.231 119.215 120.500 -0.091 0.000 2.073 204 R HA -0.154 4.184 4.340 -0.004 0.000 0.234 204 R C 1.949 178.179 176.300 -0.117 0.000 1.134 204 R CA 1.982 58.022 56.100 -0.101 0.000 0.952 204 R CB -0.293 29.932 30.300 -0.125 0.000 0.850 204 R HN 0.421 nan 8.270 nan 0.000 0.433 205 M N 0.644 120.143 119.600 -0.168 0.000 2.175 205 M HA -0.076 4.401 4.480 -0.004 0.000 0.264 205 M C 1.824 178.077 176.300 -0.078 0.000 1.063 205 M CA 1.495 56.683 55.300 -0.186 0.000 1.119 205 M CB -0.905 31.468 32.600 -0.379 0.000 1.377 205 M HN 0.196 nan 8.290 nan 0.000 0.415 206 E N 0.024 120.202 120.200 -0.036 0.000 2.085 206 E HA -0.174 4.173 4.350 -0.004 0.000 0.194 206 E C 2.282 178.866 176.600 -0.026 0.000 0.994 206 E CA 1.066 57.456 56.400 -0.016 0.000 0.801 206 E CB -0.066 29.628 29.700 -0.010 0.000 0.743 206 E HN 0.447 nan 8.360 nan 0.000 0.453 207 R N 0.201 120.680 120.500 -0.035 0.000 2.073 207 R HA -0.111 4.227 4.340 -0.004 0.000 0.234 207 R C 2.406 178.689 176.300 -0.029 0.000 1.134 207 R CA 1.085 57.166 56.100 -0.031 0.000 0.952 207 R CB -0.329 29.951 30.300 -0.034 0.000 0.850 207 R HN 0.120 nan 8.270 nan 0.000 0.433 208 A N 0.653 123.450 122.820 -0.039 0.000 1.883 208 A HA 0.011 4.329 4.320 -0.004 0.000 0.217 208 A C 1.331 178.904 177.584 -0.018 0.000 1.186 208 A CA 1.731 53.749 52.037 -0.032 0.000 0.624 208 A CB -0.935 18.036 19.000 -0.048 0.000 0.822 208 A HN 0.554 nan 8.150 nan 0.000 0.444 209 G N -2.533 106.255 108.800 -0.021 0.000 2.593 209 G HA2 0.348 4.305 3.960 -0.004 0.000 0.237 209 G HA3 0.348 4.305 3.960 -0.004 0.000 0.237 209 G C 1.178 176.079 174.900 0.001 0.000 1.312 209 G CA 0.507 45.601 45.100 -0.010 0.000 0.896 209 G HN 2.613 nan 8.290 nan 0.000 0.574 210 G N -1.825 106.979 108.800 0.006 0.000 2.796 210 G HA2 0.182 4.139 3.960 -0.004 0.000 0.226 210 G HA3 0.182 4.139 3.960 -0.004 0.000 0.226 210 G C -0.916 173.984 174.900 0.001 0.000 1.381 210 G CA 0.634 45.746 45.100 0.020 0.000 0.867 210 G HN 1.203 nan 8.290 nan 0.000 0.552 211 P HA 0.016 nan 4.420 nan 0.000 0.216 211 P C 2.194 179.416 177.300 -0.131 0.000 1.153 211 P CA 2.991 66.063 63.100 -0.047 0.000 0.848 211 P CB -0.108 31.582 31.700 -0.017 0.000 0.787 212 A N -0.299 122.391 122.820 -0.217 0.000 1.929 212 A HA 0.018 4.335 4.320 -0.004 0.000 0.216 212 A C 2.461 180.004 177.584 -0.069 0.000 1.176 212 A CA 1.822 53.685 52.037 -0.290 0.000 0.628 212 A CB -1.770 16.961 19.000 -0.448 0.000 0.816 212 A HN 0.270 nan 8.150 nan 0.000 0.444 213 G N -0.380 108.399 108.800 -0.034 0.000 2.402 213 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.216 213 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.216 213 G C 1.421 176.343 174.900 0.037 0.000 1.162 213 G CA 0.904 46.002 45.100 -0.003 0.000 0.777 213 G HN 0.629 nan 8.290 nan 0.000 0.539 214 E N -0.285 119.916 120.200 0.001 0.000 2.077 214 E HA -0.090 4.257 4.350 -0.004 0.000 0.193 214 E C 2.395 178.987 176.600 -0.013 0.000 0.989 214 E CA 0.744 57.137 56.400 -0.011 0.000 0.800 214 E CB -0.146 29.532 29.700 -0.038 0.000 0.746 214 E HN 0.359 nan 8.360 nan 0.000 0.452 215 L N 0.453 121.665 121.223 -0.019 0.000 1.994 215 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 215 L C 2.193 179.086 176.870 0.038 0.000 1.071 215 L CA 1.480 56.305 54.840 -0.025 0.000 0.745 215 L CB -0.475 41.567 42.059 -0.028 0.000 0.892 215 L HN 0.066 nan 8.230 nan 0.000 0.431 216 F N -0.454 119.472 119.950 -0.040 0.000 2.065 216 F HA -0.316 4.209 4.527 -0.004 0.000 0.298 216 F C 2.828 178.622 175.800 -0.010 0.000 1.112 216 F CA 2.107 60.105 58.000 -0.003 0.000 1.212 216 F CB -0.630 38.368 39.000 -0.004 0.000 0.975 216 F HN 0.251 nan 8.300 nan 0.000 0.476 217 S N 0.021 115.868 115.700 0.245 0.000 2.359 217 S HA -0.228 4.239 4.470 -0.004 0.000 0.224 217 S C 1.811 176.405 174.600 -0.010 0.000 1.035 217 S CA 1.882 60.155 58.200 0.122 0.000 1.018 217 S CB -0.679 62.583 63.200 0.103 0.000 0.876 217 S HN 0.512 nan 8.310 nan 0.000 0.448 218 D N 1.151 121.533 120.400 -0.030 0.000 2.123 218 D HA -0.066 4.571 4.640 -0.004 0.000 0.196 218 D C 1.887 178.143 176.300 -0.074 0.000 0.992 218 D CA 1.180 55.140 54.000 -0.066 0.000 0.833 218 D CB -0.431 40.297 40.800 -0.121 0.000 0.954 218 D HN 0.476 nan 8.370 nan 0.000 0.455 219 I N 0.237 120.744 120.570 -0.105 0.000 2.202 219 I HA -0.221 3.946 4.170 -0.004 0.000 0.242 219 I C 2.170 178.196 176.117 -0.152 0.000 1.091 219 I CA 0.840 62.068 61.300 -0.121 0.000 1.368 219 I CB -0.073 37.866 38.000 -0.102 0.000 1.058 219 I HN -0.031 nan 8.210 nan 0.000 0.410 220 M N -0.319 119.148 119.600 -0.222 0.000 2.388 220 M HA -0.026 4.451 4.480 -0.004 0.000 0.265 220 M C 1.824 178.060 176.300 -0.107 0.000 1.088 220 M CA 1.105 56.272 55.300 -0.223 0.000 1.134 220 M CB -1.349 31.023 32.600 -0.381 0.000 1.384 220 M HN 0.209 nan 8.290 nan 0.000 0.447 221 N N 0.296 118.962 118.700 -0.056 0.000 2.188 221 N HA -0.119 4.618 4.740 -0.004 0.000 0.184 221 N C 1.607 177.123 175.510 0.011 0.000 1.018 221 N CA 1.058 54.097 53.050 -0.018 0.000 0.858 221 N CB -0.314 38.171 38.487 -0.004 0.000 0.989 221 N HN 0.287 nan 8.380 nan 0.000 0.426 222 F N 1.606 121.489 119.950 -0.113 0.000 2.098 222 F HA -0.088 4.436 4.527 -0.005 0.000 0.294 222 F C 2.471 178.204 175.800 -0.113 0.000 1.107 222 F CA 1.234 59.173 58.000 -0.101 0.000 1.234 222 F CB -0.719 38.211 39.000 -0.117 0.000 1.002 222 F HN -0.105 nan 8.300 nan 0.000 0.472 223 T N 1.095 115.602 114.554 -0.078 0.000 2.708 223 T HA -0.109 4.239 4.350 -0.004 0.000 0.266 223 T C 1.823 176.421 174.700 -0.171 0.000 1.037 223 T CA 1.702 63.683 62.100 -0.198 0.000 1.146 223 T CB -0.384 68.284 68.868 -0.334 0.000 0.865 223 T HN 0.188 nan 8.240 nan 0.000 0.435 224 L N 0.238 121.390 121.223 -0.118 0.000 2.592 224 L HA 0.251 4.589 4.340 -0.004 0.000 0.227 224 L C 0.353 177.185 176.870 -0.063 0.000 1.127 224 L CA 0.035 54.831 54.840 -0.074 0.000 0.884 224 L CB -0.286 41.745 42.059 -0.046 0.000 1.065 224 L HN 0.205 nan 8.230 nan 0.000 0.457 225 K N 0.408 120.749 120.400 -0.098 0.000 3.689 225 K HA -0.205 4.112 4.320 -0.004 0.000 0.276 225 K C 1.129 177.752 176.600 0.039 0.000 0.932 225 K CA 0.661 56.927 56.287 -0.035 0.000 0.758 225 K CB -1.557 30.936 32.500 -0.012 0.000 1.500 225 K HN 0.500 nan 8.250 nan 0.000 0.448 226 T N -2.523 112.025 114.554 -0.009 0.000 3.113 226 T HA -0.113 4.235 4.350 -0.004 0.000 0.256 226 T C 0.684 175.357 174.700 -0.044 0.000 1.131 226 T CA 0.233 62.325 62.100 -0.014 0.000 1.074 226 T CB -0.053 68.798 68.868 -0.028 0.000 0.944 226 T HN 0.518 nan 8.240 nan 0.000 0.516 227 Q N 0.865 120.607 119.800 -0.096 0.000 2.323 227 Q HA 0.567 4.904 4.340 -0.004 0.000 0.257 227 Q C -0.903 174.901 176.000 -0.326 0.000 1.022 227 Q CA -0.615 55.038 55.803 -0.249 0.000 0.919 227 Q CB 0.273 28.803 28.738 -0.346 0.000 1.220 227 Q HN 0.345 nan 8.270 nan 0.000 0.427 228 F N -0.658 119.268 119.950 -0.039 0.000 3.041 228 F HA -0.116 4.409 4.527 -0.004 0.000 0.292 228 F C -0.317 175.463 175.800 -0.033 0.000 0.660 228 F CA -0.116 57.861 58.000 -0.038 0.000 0.855 228 F CB -0.387 38.585 39.000 -0.046 0.000 3.543 228 F HN 0.685 nan 8.300 nan 0.000 0.210 235 G N -1.087 107.720 108.800 0.012 0.000 3.262 235 G HA2 0.808 4.765 3.960 -0.004 0.000 0.229 235 G HA3 0.808 4.765 3.960 -0.004 0.000 0.229 235 G C 0.076 174.994 174.900 0.030 0.000 1.280 235 G CA -0.254 44.853 45.100 0.013 0.000 0.951 235 G HN 1.441 nan 8.290 nan 0.000 0.589 236 G N -1.541 107.288 108.800 0.049 0.000 2.548 236 G HA2 0.660 4.617 3.960 -0.004 0.000 0.301 236 G HA3 0.660 4.617 3.960 -0.004 0.000 0.301 236 G C -3.449 171.500 174.900 0.081 0.000 1.349 236 G CA -0.732 44.406 45.100 0.063 0.000 0.792 236 G HN 0.569 nan 8.290 nan 0.000 0.481 237 P HA 0.485 nan 4.420 nan 0.000 0.285 237 P C -0.322 176.904 177.300 -0.123 0.000 1.269 237 P CA -0.728 62.298 63.100 -0.122 0.000 0.844 237 P CB 1.760 33.169 31.700 -0.485 0.000 1.094 238 V N -0.357 119.514 119.914 -0.071 0.000 2.293 238 V HA 0.365 4.483 4.120 -0.004 0.000 0.275 238 V C 0.621 176.639 176.094 -0.128 0.000 1.021 238 V CA -0.107 62.214 62.300 0.036 0.000 0.815 238 V CB 0.214 32.249 31.823 0.354 0.000 1.025 238 V HN 0.522 nan 8.190 nan 0.000 0.448 239 H N 2.275 121.380 119.070 0.058 0.000 2.306 239 H HA 0.023 4.577 4.556 -0.003 0.000 0.307 239 H C 1.184 176.525 175.328 0.021 0.000 1.061 239 H CA 1.859 57.916 56.048 0.015 0.000 1.359 239 H CB 0.148 29.922 29.762 0.019 0.000 1.407 239 H HN 0.636 nan 8.280 nan 0.000 0.517 240 D N 1.251 121.765 120.400 0.190 0.000 2.178 240 D HA -0.071 4.566 4.640 -0.004 0.000 0.201 240 D C 2.111 178.491 176.300 0.134 0.000 0.980 240 D CA 0.989 55.069 54.000 0.134 0.000 0.842 240 D CB -0.306 40.561 40.800 0.112 0.000 0.948 240 D HN 0.319 nan 8.370 nan 0.000 0.472 241 A N 0.604 123.526 122.820 0.171 0.000 2.121 241 A HA -0.110 4.208 4.320 -0.004 0.000 0.218 241 A C 2.261 179.998 177.584 0.255 0.000 1.154 241 A CA 1.885 54.062 52.037 0.234 0.000 0.679 241 A CB -0.851 18.353 19.000 0.340 0.000 0.795 241 A HN 0.371 nan 8.150 nan 0.000 0.458 242 T N -3.094 111.518 114.554 0.096 0.000 2.833 242 T HA -0.205 4.142 4.350 -0.004 0.000 0.269 242 T C 1.802 176.589 174.700 0.144 0.000 1.054 242 T CA 1.589 63.681 62.100 -0.012 0.000 1.135 242 T CB -1.198 67.564 68.868 -0.175 0.000 0.869 242 T HN 0.404 nan 8.240 nan 0.000 0.466 243 C N 1.238 120.615 119.300 0.129 0.000 2.429 243 C HA 0.055 4.512 4.460 -0.004 0.000 0.277 243 C C 2.725 177.834 174.990 0.199 0.000 1.262 243 C CA 0.046 59.150 59.018 0.142 0.000 1.733 243 C CB -1.240 26.556 27.740 0.093 0.000 2.010 243 C HN 0.526 nan 8.230 nan 0.000 0.483 244 I N 1.594 122.271 120.570 0.178 0.000 2.202 244 I HA -0.067 4.101 4.170 -0.004 0.000 0.242 244 I C 2.765 178.979 176.117 0.163 0.000 1.091 244 I CA 2.050 63.441 61.300 0.152 0.000 1.368 244 I CB -2.177 35.896 38.000 0.123 0.000 1.058 244 I HN 0.372 nan 8.210 nan 0.000 0.410 245 G N 0.109 109.046 108.800 0.229 0.000 2.476 245 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.218 245 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.218 245 G C 1.820 176.994 174.900 0.456 0.000 1.164 245 G CA 1.015 46.296 45.100 0.301 0.000 0.768 245 G HN 0.389 nan 8.290 nan 0.000 0.560 246 Y N 0.990 121.454 120.300 0.273 0.000 2.165 246 Y HA -0.073 4.475 4.550 -0.003 0.000 0.286 246 Y C 2.559 178.528 175.900 0.116 0.000 1.155 246 Y CA 1.527 59.733 58.100 0.177 0.000 1.164 246 Y CB -0.156 38.365 38.460 0.102 0.000 0.978 246 Y HN 0.138 nan 8.280 nan 0.000 0.513 247 L N -0.785 120.545 121.223 0.179 0.000 2.156 247 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 247 L C 2.253 179.127 176.870 0.006 0.000 1.095 247 L CA 0.969 55.851 54.840 0.069 0.000 0.770 247 L CB -0.364 41.769 42.059 0.124 0.000 0.914 247 L HN 0.256 nan 8.230 nan 0.000 0.439 248 I N -0.582 120.002 120.570 0.023 0.000 2.233 248 I HA -0.175 3.993 4.170 -0.004 0.000 0.243 248 I C 0.762 176.900 176.117 0.036 0.000 1.093 248 I CA 0.987 62.270 61.300 -0.029 0.000 1.380 248 I CB 0.065 37.932 38.000 -0.222 0.000 1.067 248 I HN 0.255 nan 8.210 nan 0.000 0.413 249 N N -0.009 118.751 118.700 0.101 0.000 2.664 249 N HA 0.155 4.893 4.740 -0.004 0.000 0.268 249 N C -2.194 173.154 175.510 -0.270 0.000 1.222 249 N CA -1.647 51.378 53.050 -0.042 0.000 0.805 249 N CB 1.338 39.850 38.487 0.041 0.000 1.399 249 N HN -0.193 nan 8.380 nan 0.000 0.547 250 P HA -0.011 nan 4.420 nan 0.000 0.226 250 P C 0.170 177.221 177.300 -0.416 0.000 1.153 250 P CA 0.781 63.500 63.100 -0.636 0.000 0.777 250 P CB 0.574 31.792 31.700 -0.803 0.000 0.794 251 D N 0.192 120.357 120.400 -0.391 0.000 2.264 251 D HA -0.062 4.575 4.640 -0.004 0.000 0.208 251 D C 2.212 178.207 176.300 -0.508 0.000 0.966 251 D CA 1.229 55.019 54.000 -0.350 0.000 0.864 251 D CB -0.943 39.687 40.800 -0.283 0.000 0.933 251 D HN 0.228 nan 8.370 nan 0.000 0.499 252 G N -0.165 108.067 108.800 -0.946 0.000 2.534 252 G HA2 0.010 3.968 3.960 -0.004 0.000 0.217 252 G HA3 0.010 3.968 3.960 -0.004 0.000 0.217 252 G C 0.684 175.231 174.900 -0.588 0.000 1.128 252 G CA 0.037 44.313 45.100 -1.373 0.000 0.784 252 G HN 0.221 nan 8.290 nan 0.000 0.542 253 I N 0.144 120.525 120.570 -0.315 0.000 2.406 253 I HA 0.272 4.439 4.170 -0.004 0.000 0.290 253 I C -0.174 175.948 176.117 0.010 0.000 0.999 253 I CA -0.824 60.463 61.300 -0.022 0.000 1.124 253 I CB 2.332 40.440 38.000 0.180 0.000 1.289 253 I HN -0.163 nan 8.210 nan 0.000 0.441 254 K N 5.605 126.013 120.400 0.014 0.000 2.297 254 K HA 0.421 4.738 4.320 -0.004 0.000 0.286 254 K C -0.262 176.367 176.600 0.049 0.000 1.053 254 K CA -0.223 56.077 56.287 0.022 0.000 0.940 254 K CB 0.814 33.321 32.500 0.011 0.000 1.019 254 K HN 0.750 nan 8.250 nan 0.000 0.475 255 T N 0.780 115.366 114.554 0.054 0.000 2.942 255 T HA 0.315 4.663 4.350 -0.004 0.000 0.289 255 T C -0.799 173.909 174.700 0.014 0.000 1.044 255 T CA -0.893 61.231 62.100 0.040 0.000 1.023 255 T CB 1.675 70.574 68.868 0.052 0.000 1.123 255 T HN 0.644 nan 8.240 nan 0.000 0.512 256 Q N 0.317 120.112 119.800 -0.008 0.000 2.285 256 Q HA 0.307 4.644 4.340 -0.004 0.000 0.269 256 Q C -1.159 174.828 176.000 -0.022 0.000 1.030 256 Q CA -0.490 55.297 55.803 -0.027 0.000 0.788 256 Q CB 1.936 30.634 28.738 -0.068 0.000 1.266 256 Q HN 0.766 nan 8.270 nan 0.000 0.438 257 E N 3.599 123.796 120.200 -0.006 0.000 2.376 257 E HA 0.205 4.553 4.350 -0.004 0.000 0.266 257 E C -0.613 175.991 176.600 0.008 0.000 1.009 257 E CA 0.651 57.055 56.400 0.008 0.000 0.902 257 E CB 0.783 30.493 29.700 0.017 0.000 0.972 257 E HN 0.468 nan 8.360 nan 0.000 0.439 258 M N 2.257 121.871 119.600 0.024 0.000 2.575 258 M HA 0.216 4.694 4.480 -0.004 0.000 0.284 258 M C -1.234 175.126 176.300 0.100 0.000 1.253 258 M CA -1.056 54.268 55.300 0.040 0.000 0.861 258 M CB 1.829 34.422 32.600 -0.011 0.000 1.733 258 M HN 0.480 nan 8.290 nan 0.000 0.462 259 Y N 1.848 122.153 120.300 0.008 0.000 2.393 259 Y HA 0.542 5.087 4.550 -0.008 0.000 0.338 259 Y C -1.321 174.594 175.900 0.024 0.000 1.029 259 Y CA -0.345 57.770 58.100 0.024 0.000 1.239 259 Y CB 0.611 39.079 38.460 0.014 0.000 1.170 259 Y HN 0.363 nan 8.280 nan 0.000 0.515 260 V N 7.012 126.621 119.914 -0.509 0.000 2.495 260 V HA 0.382 4.499 4.120 -0.004 0.000 0.298 260 V C -0.621 175.076 176.094 -0.660 0.000 1.031 260 V CA -1.018 61.010 62.300 -0.453 0.000 0.871 260 V CB 1.660 33.390 31.823 -0.155 0.000 0.988 260 V HN 0.791 nan 8.190 nan 0.000 0.432 261 E N 2.788 122.654 120.200 -0.557 0.000 2.266 261 E HA 0.648 4.996 4.350 -0.004 0.000 0.268 261 E C -1.692 174.708 176.600 -0.332 0.000 0.879 261 E CA -0.609 55.557 56.400 -0.390 0.000 0.762 261 E CB 2.439 31.992 29.700 -0.244 0.000 1.199 261 E HN 0.458 nan 8.360 nan 0.000 0.422 262 V N 3.610 123.359 119.914 -0.276 0.000 2.407 262 V HA 0.129 4.247 4.120 -0.004 0.000 0.278 262 V C -0.195 175.831 176.094 -0.113 0.000 1.037 262 V CA -0.587 61.564 62.300 -0.249 0.000 0.900 262 V CB 1.374 33.050 31.823 -0.245 0.000 0.983 262 V HN 0.664 nan 8.190 nan 0.000 0.459 263 D N 3.796 124.145 120.400 -0.084 0.000 2.316 263 D HA 0.220 4.857 4.640 -0.004 0.000 0.245 263 D C 0.564 176.894 176.300 0.050 0.000 1.171 263 D CA -0.180 53.819 54.000 -0.001 0.000 0.856 263 D CB 1.825 42.637 40.800 0.019 0.000 1.090 263 D HN 0.417 nan 8.370 nan 0.000 0.476 264 V N 1.346 121.322 119.914 0.103 0.000 3.271 264 V HA 0.340 4.457 4.120 -0.004 0.000 0.327 264 V C 0.363 176.634 176.094 0.294 0.000 1.389 264 V CA -0.816 61.618 62.300 0.223 0.000 1.156 264 V CB -0.501 31.401 31.823 0.133 0.000 1.103 264 V HN 0.288 nan 8.190 nan 0.000 0.453 265 N N 3.315 122.138 118.700 0.205 0.000 2.497 265 N HA 0.164 4.901 4.740 -0.004 0.000 0.268 265 N C 0.553 176.084 175.510 0.035 0.000 1.171 265 N CA 0.843 53.952 53.050 0.097 0.000 0.948 265 N CB 1.551 40.079 38.487 0.068 0.000 1.069 265 N HN 0.769 nan 8.380 nan 0.000 0.460 266 S N 0.820 116.397 115.700 -0.206 0.000 2.562 266 S HA 0.569 5.037 4.470 -0.004 0.000 0.281 266 S C 0.832 175.369 174.600 -0.105 0.000 1.333 266 S CA 0.194 58.177 58.200 -0.361 0.000 1.052 266 S CB 0.859 63.857 63.200 -0.337 0.000 0.884 266 S HN 0.874 nan 8.310 nan 0.000 0.506 267 G N 2.243 111.019 108.800 -0.040 0.000 2.318 267 G HA2 0.058 4.015 3.960 -0.004 0.000 0.367 267 G HA3 0.058 4.015 3.960 -0.004 0.000 0.367 267 G C -2.540 172.420 174.900 0.101 0.000 1.260 267 G CA -0.309 44.810 45.100 0.032 0.000 1.055 267 G HN 0.590 nan 8.290 nan 0.000 0.484 268 P HA 0.176 nan 4.420 nan 0.000 0.237 268 P C 0.979 178.330 177.300 0.084 0.000 1.178 268 P CA 1.314 64.458 63.100 0.074 0.000 0.766 268 P CB 0.007 31.732 31.700 0.040 0.000 0.876 269 C N -2.226 117.141 119.300 0.111 0.000 3.115 269 C HA 0.262 4.719 4.460 -0.004 0.000 0.277 269 C C 0.562 175.661 174.990 0.182 0.000 1.460 269 C CA -0.797 58.284 59.018 0.105 0.000 1.789 269 C CB -2.093 25.684 27.740 0.062 0.000 2.674 269 C HN 0.138 nan 8.230 nan 0.000 0.582 270 Y N 1.906 122.271 120.300 0.107 0.000 2.721 270 Y HA 0.371 4.926 4.550 0.007 0.000 0.329 270 Y C 1.362 177.396 175.900 0.223 0.000 1.211 270 Y CA 1.623 59.810 58.100 0.144 0.000 1.512 270 Y CB 0.024 38.595 38.460 0.185 0.000 1.249 270 Y HN 0.581 nan 8.280 nan 0.000 0.549 271 G N 4.525 113.232 108.800 -0.155 0.000 2.162 271 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.260 271 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.260 271 G C 0.515 175.370 174.900 -0.076 0.000 0.976 271 G CA 0.192 45.188 45.100 -0.173 0.000 0.655 271 G HN 0.834 nan 8.290 nan 0.000 0.533 272 R N 1.300 121.774 120.500 -0.042 0.000 2.537 272 R HA 0.439 4.776 4.340 -0.004 0.000 0.280 272 R C 0.878 177.091 176.300 -0.144 0.000 1.058 272 R CA 0.602 56.661 56.100 -0.068 0.000 1.057 272 R CB 0.251 30.532 30.300 -0.031 0.000 0.973 272 R HN 0.328 nan 8.270 nan 0.000 0.438 273 T N 1.268 115.716 114.554 -0.177 0.000 2.747 273 T HA 0.268 4.615 4.350 -0.004 0.000 0.301 273 T C -0.016 174.582 174.700 -0.169 0.000 0.952 273 T CA -0.900 61.035 62.100 -0.274 0.000 0.983 273 T CB 0.974 69.654 68.868 -0.313 0.000 0.930 273 T HN 0.226 nan 8.240 nan 0.000 0.494 274 V N 4.205 124.013 119.914 -0.178 0.000 2.372 274 V HA 0.232 4.349 4.120 -0.004 0.000 0.261 274 V C 0.384 176.409 176.094 -0.115 0.000 1.055 274 V CA -0.883 61.356 62.300 -0.102 0.000 0.930 274 V CB -0.297 31.483 31.823 -0.073 0.000 1.031 274 V HN 1.062 nan 8.190 nan 0.000 0.479 275 C N 3.829 123.101 119.300 -0.047 0.000 2.264 275 C HA 0.330 4.788 4.460 -0.004 0.000 0.324 275 C C 0.654 175.635 174.990 -0.015 0.000 1.267 275 C CA -0.822 58.171 59.018 -0.042 0.000 1.618 275 C CB 0.624 28.362 27.740 -0.003 0.000 2.278 275 C HN 0.826 nan 8.230 nan 0.000 0.499 276 D N 1.989 122.397 120.400 0.014 0.000 2.608 276 D HA 0.023 4.660 4.640 -0.004 0.000 0.224 276 D C 1.350 177.649 176.300 -0.001 0.000 1.123 276 D CA 0.321 54.349 54.000 0.046 0.000 1.030 276 D CB 0.034 40.917 40.800 0.138 0.000 1.093 276 D HN 0.652 nan 8.370 nan 0.000 0.497 277 E N 1.200 121.369 120.200 -0.051 0.000 2.086 277 E HA -0.183 4.165 4.350 -0.004 0.000 0.200 277 E C 1.347 177.911 176.600 -0.060 0.000 1.012 277 E CA 0.986 57.322 56.400 -0.105 0.000 0.812 277 E CB 0.275 29.896 29.700 -0.132 0.000 0.743 277 E HN 0.529 nan 8.360 nan 0.000 0.453 278 L N -1.166 120.041 121.223 -0.027 0.000 2.607 278 L HA 0.198 4.536 4.340 -0.004 0.000 0.228 278 L C 1.234 178.101 176.870 -0.005 0.000 1.123 278 L CA 0.303 55.134 54.840 -0.016 0.000 0.890 278 L CB 0.444 42.499 42.059 -0.007 0.000 1.103 278 L HN 0.284 nan 8.230 nan 0.000 0.468 279 G N 0.855 109.659 108.800 0.006 0.000 2.176 279 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.252 279 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.252 279 G C 0.882 175.785 174.900 0.006 0.000 1.024 279 G CA 0.521 45.629 45.100 0.012 0.000 0.755 279 G HN 0.299 nan 8.290 nan 0.000 0.507 280 V N -2.288 117.633 119.914 0.011 0.000 2.809 280 V HA 0.182 4.299 4.120 -0.004 0.000 0.256 280 V C 2.416 178.508 176.094 -0.003 0.000 1.080 280 V CA 1.931 64.234 62.300 0.004 0.000 1.102 280 V CB -0.376 31.453 31.823 0.009 0.000 0.705 280 V HN 0.429 nan 8.190 nan 0.000 0.475 281 L N 1.345 122.567 121.223 -0.001 0.000 2.478 281 L HA 0.338 4.676 4.340 -0.004 0.000 0.223 281 L C 2.002 178.824 176.870 -0.080 0.000 1.140 281 L CA 0.800 55.620 54.840 -0.034 0.000 0.842 281 L CB -0.965 41.078 42.059 -0.027 0.000 0.953 281 L HN 0.614 nan 8.230 nan 0.000 0.452 282 G N 1.159 109.920 108.800 -0.065 0.000 2.249 282 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.273 282 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.273 282 G C 0.159 174.986 174.900 -0.122 0.000 1.036 282 G CA 0.321 45.377 45.100 -0.073 0.000 0.824 282 G HN 0.388 nan 8.290 nan 0.000 0.504 283 K N 0.184 120.467 120.400 -0.195 0.000 2.156 283 K HA 0.504 4.821 4.320 -0.004 0.000 0.254 283 K C -2.373 174.130 176.600 -0.161 0.000 0.950 283 K CA -1.958 54.145 56.287 -0.305 0.000 0.849 283 K CB 1.540 33.561 32.500 -0.798 0.000 1.100 283 K HN -0.017 nan 8.250 nan 0.000 0.434 284 P HA 0.045 nan 4.420 nan 0.000 0.271 284 P C -0.966 176.395 177.300 0.102 0.000 1.216 284 P CA -0.297 62.803 63.100 0.002 0.000 0.771 284 P CB 0.647 32.351 31.700 0.006 0.000 0.864 285 A N 3.033 125.917 122.820 0.107 0.000 2.498 285 A HA 0.127 4.444 4.320 -0.004 0.000 0.239 285 A C 0.921 178.586 177.584 0.136 0.000 1.068 285 A CA 0.036 52.159 52.037 0.143 0.000 0.766 285 A CB -0.295 18.753 19.000 0.080 0.000 1.003 285 A HN 0.727 nan 8.150 nan 0.000 0.497 286 N N -0.478 118.309 118.700 0.144 0.000 2.143 286 N HA 0.163 4.901 4.740 -0.004 0.000 0.222 286 N C -0.585 174.956 175.510 0.053 0.000 1.264 286 N CA 0.212 53.324 53.050 0.103 0.000 0.897 286 N CB 0.739 39.310 38.487 0.140 0.000 1.092 286 N HN 0.332 nan 8.380 nan 0.000 0.516 287 T N 0.085 114.673 114.554 0.056 0.000 3.041 287 T HA 0.315 4.662 4.350 -0.004 0.000 0.321 287 T C -1.167 173.547 174.700 0.023 0.000 1.184 287 T CA -0.742 61.381 62.100 0.038 0.000 1.050 287 T CB 2.256 71.199 68.868 0.125 0.000 1.159 287 T HN -0.046 nan 8.240 nan 0.000 0.469 288 K N 2.291 122.687 120.400 -0.008 0.000 2.267 288 K HA 0.540 4.857 4.320 -0.004 0.000 0.282 288 K C -0.574 176.007 176.600 -0.031 0.000 1.078 288 K CA -0.530 55.747 56.287 -0.015 0.000 0.903 288 K CB 0.976 33.465 32.500 -0.020 0.000 1.111 288 K HN 0.288 nan 8.250 nan 0.000 0.475 289 V N 2.636 122.546 119.914 -0.006 0.000 2.439 289 V HA 0.239 4.357 4.120 -0.004 0.000 0.282 289 V C 0.818 176.928 176.094 0.028 0.000 1.039 289 V CA -0.871 61.441 62.300 0.021 0.000 0.913 289 V CB 1.483 33.319 31.823 0.023 0.000 0.983 289 V HN 0.890 nan 8.190 nan 0.000 0.460 290 G N 3.962 112.789 108.800 0.045 0.000 2.365 290 G HA2 0.383 4.340 3.960 -0.004 0.000 0.249 290 G HA3 0.383 4.340 3.960 -0.004 0.000 0.249 290 G C 0.493 175.477 174.900 0.140 0.000 1.288 290 G CA -0.213 44.922 45.100 0.059 0.000 0.887 290 G HN 0.515 nan 8.290 nan 0.000 0.524 291 I N 0.865 121.502 120.570 0.112 0.000 3.345 291 I HA 0.174 4.341 4.170 -0.004 0.000 0.258 291 I C 1.410 177.591 176.117 0.108 0.000 1.134 291 I CA 1.025 62.415 61.300 0.149 0.000 1.457 291 I CB -0.535 37.515 38.000 0.083 0.000 1.425 291 I HN 0.572 nan 8.210 nan 0.000 0.461 292 T N -0.235 114.360 114.554 0.068 0.000 2.900 292 T HA 0.725 5.073 4.350 -0.004 0.000 0.303 292 T C -0.840 173.884 174.700 0.039 0.000 1.142 292 T CA -0.535 61.595 62.100 0.050 0.000 1.007 292 T CB 2.790 71.686 68.868 0.046 0.000 1.156 292 T HN 0.070 nan 8.240 nan 0.000 0.490 293 I N 1.093 121.685 120.570 0.036 0.000 2.608 293 I HA 0.454 4.622 4.170 -0.004 0.000 0.295 293 I C -1.142 175.033 176.117 0.097 0.000 1.049 293 I CA -0.745 60.590 61.300 0.058 0.000 1.063 293 I CB 1.866 39.861 38.000 -0.009 0.000 1.248 293 I HN 0.772 nan 8.210 nan 0.000 0.424 294 D N 4.975 125.479 120.400 0.174 0.000 2.374 294 D HA 0.059 4.697 4.640 -0.004 0.000 0.240 294 D C 1.179 177.666 176.300 0.312 0.000 1.229 294 D CA 0.027 54.160 54.000 0.222 0.000 0.895 294 D CB 1.189 42.107 40.800 0.198 0.000 1.046 294 D HN 0.710 nan 8.370 nan 0.000 0.498 295 T N 0.670 115.336 114.554 0.186 0.000 2.904 295 T HA -0.143 4.204 4.350 -0.004 0.000 0.267 295 T C 1.201 176.018 174.700 0.194 0.000 1.059 295 T CA 0.683 62.853 62.100 0.116 0.000 1.137 295 T CB 0.096 69.083 68.868 0.197 0.000 0.879 295 T HN 0.171 nan 8.240 nan 0.000 0.467 296 D N 0.650 121.202 120.400 0.253 0.000 2.104 296 D HA -0.083 4.555 4.640 -0.004 0.000 0.194 296 D C 1.480 177.913 176.300 0.222 0.000 0.994 296 D CA 1.230 55.378 54.000 0.246 0.000 0.830 296 D CB -0.632 40.288 40.800 0.200 0.000 0.959 296 D HN 0.683 nan 8.370 nan 0.000 0.452 297 W N 0.961 122.308 121.300 0.078 0.000 2.355 297 W HA -0.231 4.426 4.660 -0.005 0.000 0.309 297 W C 2.084 178.627 176.519 0.041 0.000 1.206 297 W CA 1.054 58.431 57.345 0.055 0.000 1.284 297 W CB -0.818 28.669 29.460 0.046 0.000 1.145 297 W HN -0.057 nan 8.180 nan 0.000 0.502 298 F N -0.178 119.442 119.950 -0.549 0.000 2.113 298 F HA -0.100 4.425 4.527 -0.003 0.000 0.297 298 F C 1.865 177.242 175.800 -0.704 0.000 1.103 298 F CA 2.284 59.651 58.000 -1.056 0.000 1.248 298 F CB -1.144 37.338 39.000 -0.864 0.000 0.999 298 F HN -0.089 nan 8.300 nan 0.000 0.475 299 W N 0.357 121.502 121.300 -0.259 0.000 2.363 299 W HA -0.047 4.611 4.660 -0.004 0.000 0.296 299 W C 2.660 178.978 176.519 -0.335 0.000 1.212 299 W CA 0.803 57.965 57.345 -0.305 0.000 1.260 299 W CB -1.090 28.319 29.460 -0.085 0.000 1.131 299 W HN 0.150 nan 8.180 nan 0.000 0.530 300 G N 0.479 109.236 108.800 -0.072 0.000 2.440 300 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.218 300 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.218 300 G C 1.374 176.156 174.900 -0.198 0.000 1.154 300 G CA 1.007 46.049 45.100 -0.095 0.000 0.767 300 G HN 0.124 nan 8.290 nan 0.000 0.552 301 L N 0.640 121.618 121.223 -0.407 0.000 2.056 301 L HA 0.006 4.344 4.340 -0.004 0.000 0.207 301 L C 3.074 179.738 176.870 -0.344 0.000 1.078 301 L CA 1.139 55.728 54.840 -0.418 0.000 0.749 301 L CB -0.512 41.106 42.059 -0.735 0.000 0.901 301 L HN 0.106 nan 8.230 nan 0.000 0.433 302 V N -0.395 119.229 119.914 -0.484 0.000 2.287 302 V HA -0.354 3.764 4.120 -0.004 0.000 0.248 302 V C 2.538 178.505 176.094 -0.212 0.000 1.053 302 V CA 2.132 64.225 62.300 -0.343 0.000 1.027 302 V CB -0.698 30.927 31.823 -0.328 0.000 0.646 302 V HN 0.584 nan 8.190 nan 0.000 0.447 303 E N -0.032 120.055 120.200 -0.188 0.000 2.077 303 E HA -0.285 4.063 4.350 -0.004 0.000 0.193 303 E C 2.277 178.833 176.600 -0.074 0.000 0.989 303 E CA 1.558 57.875 56.400 -0.139 0.000 0.800 303 E CB -0.131 29.504 29.700 -0.108 0.000 0.746 303 E HN 0.705 nan 8.360 nan 0.000 0.452 304 E N -0.289 119.874 120.200 -0.060 0.000 2.049 304 E HA -0.246 4.101 4.350 -0.004 0.000 0.198 304 E C 2.110 178.722 176.600 0.021 0.000 1.007 304 E CA 1.781 58.173 56.400 -0.014 0.000 0.809 304 E CB -0.104 29.603 29.700 0.011 0.000 0.749 304 E HN 0.399 nan 8.360 nan 0.000 0.450 305 C N -0.269 119.056 119.300 0.043 0.000 2.446 305 C HA -0.084 4.373 4.460 -0.004 0.000 0.277 305 C C 2.664 177.772 174.990 0.197 0.000 1.275 305 C CA 0.328 59.419 59.018 0.121 0.000 1.727 305 C CB -0.761 27.058 27.740 0.132 0.000 2.010 305 C HN 0.336 nan 8.230 nan 0.000 0.486 306 V N 0.959 120.934 119.914 0.101 0.000 2.252 306 V HA -0.284 3.834 4.120 -0.004 0.000 0.249 306 V C 2.609 178.795 176.094 0.153 0.000 1.056 306 V CA 2.053 64.413 62.300 0.100 0.000 1.022 306 V CB -0.617 31.179 31.823 -0.045 0.000 0.641 306 V HN 0.518 nan 8.190 nan 0.000 0.445 307 R N -0.124 120.418 120.500 0.070 0.000 2.148 307 R HA -0.080 4.258 4.340 -0.004 0.000 0.227 307 R C 2.354 178.683 176.300 0.049 0.000 1.103 307 R CA 1.108 57.236 56.100 0.046 0.000 0.983 307 R CB -0.716 29.588 30.300 0.007 0.000 0.874 307 R HN 0.611 nan 8.270 nan 0.000 0.451 308 G N -0.484 108.337 108.800 0.036 0.000 2.501 308 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.220 308 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.220 308 G C 0.757 175.569 174.900 -0.147 0.000 1.114 308 G CA 0.575 45.629 45.100 -0.077 0.000 0.757 308 G HN 0.359 nan 8.290 nan 0.000 0.559 309 Y N -0.055 120.243 120.300 -0.005 0.000 2.462 309 Y HA 0.381 4.929 4.550 -0.004 0.000 0.261 309 Y C 1.286 177.186 175.900 -0.001 0.000 1.146 309 Y CA -0.745 57.356 58.100 0.003 0.000 1.283 309 Y CB 0.404 38.872 38.460 0.013 0.000 1.090 309 Y HN 0.007 nan 8.280 nan 0.000 0.526 310 I N 1.834 122.475 120.570 0.119 0.000 2.517 310 I HA 0.058 4.225 4.170 -0.004 0.000 0.285 310 I C 0.860 177.000 176.117 0.037 0.000 1.106 310 I CA -0.012 61.329 61.300 0.067 0.000 1.402 310 I CB 0.054 38.078 38.000 0.039 0.000 1.399 310 I HN 0.149 nan 8.210 nan 0.000 0.535 311 K N 0.000 120.422 120.400 0.037 0.000 2.780 311 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 311 K CA 0.000 56.300 56.287 0.021 0.000 0.838 311 K CB 0.000 32.514 32.500 0.024 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543