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 2hmi_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.331 177.300 0.051 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 I N -1.971 118.633 120.570 0.056 0.000 2.696 2 I HA 0.422 4.592 4.170 0.000 0.000 0.284 2 I C 0.889 177.054 176.117 0.080 0.000 1.129 2 I CA -0.441 60.908 61.300 0.083 0.000 1.410 2 I CB 0.965 39.017 38.000 0.087 0.000 1.399 2 I HN 0.156 nan 8.210 nan 0.000 0.579 3 S N 5.083 120.844 115.700 0.102 0.000 2.542 3 S HA 0.051 4.521 4.470 0.000 0.000 0.287 3 S C -1.141 173.500 174.600 0.068 0.000 1.315 3 S CA -0.680 57.574 58.200 0.089 0.000 1.037 3 S CB 0.171 63.439 63.200 0.112 0.000 0.822 3 S HN 0.744 nan 8.310 nan 0.000 0.513 4 P HA 0.210 nan 4.420 nan 0.000 0.255 4 P C 0.142 177.467 177.300 0.041 0.000 1.301 4 P CA -0.004 63.120 63.100 0.042 0.000 0.817 4 P CB -0.208 31.511 31.700 0.032 0.000 1.259 5 I N 0.589 121.189 120.570 0.050 0.000 2.813 5 I HA -0.042 4.128 4.170 0.000 0.000 0.287 5 I C 1.328 177.472 176.117 0.044 0.000 1.196 5 I CA 0.110 61.436 61.300 0.044 0.000 1.421 5 I CB 0.265 38.294 38.000 0.048 0.000 1.365 5 I HN 0.004 nan 8.210 nan 0.000 0.591 6 E N 2.789 123.011 120.200 0.037 0.000 2.392 6 E HA 0.012 4.362 4.350 0.000 0.000 0.259 6 E C -0.316 176.311 176.600 0.044 0.000 1.108 6 E CA -0.354 56.069 56.400 0.038 0.000 0.916 6 E CB 0.901 30.621 29.700 0.033 0.000 0.989 6 E HN 0.512 nan 8.360 nan 0.000 0.432 7 T N 2.857 117.438 114.554 0.045 0.000 2.738 7 T HA 0.103 4.453 4.350 0.000 0.000 0.294 7 T C -0.505 174.229 174.700 0.056 0.000 0.914 7 T CA -0.430 61.701 62.100 0.051 0.000 1.052 7 T CB 0.056 68.953 68.868 0.049 0.000 0.897 7 T HN 0.286 nan 8.240 nan 0.000 0.522 8 V N 9.273 129.221 119.914 0.057 0.000 2.585 8 V HA 0.304 4.424 4.120 0.000 0.000 0.296 8 V C -2.033 174.126 176.094 0.108 0.000 1.035 8 V CA -1.830 60.513 62.300 0.071 0.000 1.084 8 V CB 0.710 32.555 31.823 0.037 0.000 0.953 8 V HN 0.779 nan 8.190 nan 0.000 0.483 9 P HA 0.197 nan 4.420 nan 0.000 0.267 9 P C -1.245 176.188 177.300 0.222 0.000 1.205 9 P CA 0.216 63.402 63.100 0.143 0.000 0.765 9 P CB 0.568 32.339 31.700 0.118 0.000 0.828 10 V N 4.749 124.776 119.914 0.187 0.000 2.525 10 V HA 0.479 4.599 4.120 0.000 0.000 0.299 10 V C -0.072 176.176 176.094 0.256 0.000 1.034 10 V CA -0.563 61.865 62.300 0.212 0.000 0.863 10 V CB 1.659 33.498 31.823 0.026 0.000 0.999 10 V HN 0.560 nan 8.190 nan 0.000 0.423 11 K N 4.433 124.967 120.400 0.223 0.000 2.512 11 K HA 0.891 5.211 4.320 0.000 0.000 0.263 11 K C -1.506 175.230 176.600 0.227 0.000 0.966 11 K CA -1.107 55.344 56.287 0.274 0.000 0.851 11 K CB 2.263 34.852 32.500 0.148 0.000 1.395 11 K HN 0.330 nan 8.250 nan 0.000 0.440 12 L N -1.493 119.873 121.223 0.239 0.000 2.376 12 L HA 0.682 5.023 4.340 0.000 0.000 0.267 12 L C 0.387 177.293 176.870 0.060 0.000 1.035 12 L CA -1.043 53.886 54.840 0.149 0.000 0.800 12 L CB -0.347 41.782 42.059 0.116 0.000 1.290 12 L HN 0.802 nan 8.230 nan 0.000 0.462 13 K N 0.531 120.952 120.400 0.034 0.000 2.469 13 K HA 0.335 4.655 4.320 0.000 0.000 0.274 13 K C -2.233 174.377 176.600 0.017 0.000 0.983 13 K CA -0.888 55.408 56.287 0.015 0.000 0.974 13 K CB -1.600 30.907 32.500 0.012 0.000 0.913 13 K HN 0.740 nan 8.250 nan 0.000 0.493 14 P HA 0.108 nan 4.420 nan 0.000 0.267 14 P C 0.799 178.106 177.300 0.012 0.000 1.200 14 P CA 1.311 64.421 63.100 0.016 0.000 0.772 14 P CB 0.491 32.199 31.700 0.012 0.000 0.855 15 G N 1.973 110.781 108.800 0.014 0.000 2.283 15 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 15 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 15 G C 0.093 174.995 174.900 0.003 0.000 1.029 15 G CA -0.075 45.031 45.100 0.010 0.000 0.840 15 G HN 0.486 nan 8.290 nan 0.000 0.505 16 M N 0.103 119.702 119.600 -0.001 0.000 2.085 16 M HA 0.267 4.747 4.480 0.000 0.000 0.309 16 M C 0.155 176.434 176.300 -0.034 0.000 0.947 16 M CA -0.656 54.634 55.300 -0.017 0.000 0.918 16 M CB 1.475 34.064 32.600 -0.017 0.000 1.504 16 M HN 0.058 nan 8.290 nan 0.000 0.420 17 D N 2.499 122.884 120.400 -0.025 0.000 2.344 17 D HA 0.313 4.953 4.640 0.000 0.000 0.242 17 D C 1.072 177.395 176.300 0.038 0.000 1.159 17 D CA 0.891 54.892 54.000 0.001 0.000 0.859 17 D CB 0.299 41.068 40.800 -0.053 0.000 0.925 17 D HN 0.935 nan 8.370 nan 0.000 0.510 18 G N 0.915 109.663 108.800 -0.087 0.000 2.894 18 G HA2 -0.243 3.717 3.960 0.000 0.000 0.247 18 G HA3 -0.243 3.717 3.960 0.000 0.000 0.247 18 G C -2.364 172.554 174.900 0.030 0.000 1.442 18 G CA -0.594 44.423 45.100 -0.138 0.000 0.897 18 G HN 0.199 nan 8.290 nan 0.000 0.550 19 P HA 0.305 nan 4.420 nan 0.000 0.271 19 P C -0.438 176.927 177.300 0.108 0.000 1.216 19 P CA 0.253 63.422 63.100 0.115 0.000 0.776 19 P CB 0.683 32.491 31.700 0.180 0.000 0.881 20 K N 1.182 121.605 120.400 0.038 0.000 3.307 20 K HA 0.235 4.555 4.320 0.000 0.000 0.188 20 K C -0.564 176.042 176.600 0.011 0.000 1.063 20 K CA -0.331 55.949 56.287 -0.012 0.000 0.949 20 K CB 0.905 33.335 32.500 -0.117 0.000 0.707 20 K HN 0.168 nan 8.250 nan 0.000 0.441 21 V N 1.546 121.487 119.914 0.045 0.000 2.732 21 V HA 0.170 4.290 4.120 0.000 0.000 0.297 21 V C 0.419 176.532 176.094 0.031 0.000 1.060 21 V CA -0.364 61.968 62.300 0.055 0.000 1.038 21 V CB 1.253 33.129 31.823 0.088 0.000 1.003 21 V HN 0.182 nan 8.190 nan 0.000 0.481 22 K N 2.787 123.213 120.400 0.043 0.000 2.090 22 K HA 0.342 4.662 4.320 0.000 0.000 0.250 22 K C -0.320 176.265 176.600 -0.025 0.000 1.004 22 K CA -0.306 55.989 56.287 0.014 0.000 0.919 22 K CB 0.942 33.463 32.500 0.034 0.000 1.045 22 K HN 0.680 nan 8.250 nan 0.000 0.471 23 Q N 2.104 121.844 119.800 -0.099 0.000 2.243 23 Q HA 0.368 4.708 4.340 0.000 0.000 0.252 23 Q C -1.349 174.576 176.000 -0.125 0.000 0.909 23 Q CA -0.369 55.272 55.803 -0.271 0.000 0.922 23 Q CB 0.436 29.015 28.738 -0.264 0.000 1.215 23 Q HN 0.527 nan 8.270 nan 0.000 0.427 24 W N 2.899 124.179 121.300 -0.033 0.000 2.303 24 W HA 0.671 5.331 4.660 0.000 0.000 0.334 24 W C -2.304 174.177 176.519 -0.064 0.000 1.197 24 W CA -2.566 54.749 57.345 -0.050 0.000 1.262 24 W CB -0.720 28.705 29.460 -0.059 0.000 1.153 24 W HN 0.517 nan 8.180 nan 0.000 0.596 25 P HA 0.120 nan 4.420 nan 0.000 0.267 25 P C -0.726 176.618 177.300 0.073 0.000 1.200 25 P CA 0.160 63.295 63.100 0.057 0.000 0.772 25 P CB 0.478 32.196 31.700 0.030 0.000 0.855 26 L N 0.376 121.602 121.223 0.005 0.000 2.388 26 L HA 0.440 4.780 4.340 0.000 0.000 0.264 26 L C 0.567 177.419 176.870 -0.029 0.000 0.998 26 L CA -0.905 53.935 54.840 0.000 0.000 0.817 26 L CB 2.227 44.266 42.059 -0.033 0.000 1.338 26 L HN 0.273 nan 8.230 nan 0.000 0.414 27 T N -0.630 113.907 114.554 -0.029 0.000 2.926 27 T HA -0.010 4.340 4.350 0.000 0.000 0.307 27 T C 1.104 175.766 174.700 -0.063 0.000 1.059 27 T CA 0.180 62.260 62.100 -0.034 0.000 1.122 27 T CB 0.866 69.726 68.868 -0.013 0.000 0.972 27 T HN 0.825 nan 8.240 nan 0.000 0.545 28 E N 2.074 122.243 120.200 -0.053 0.000 2.114 28 E HA -0.264 4.086 4.350 0.000 0.000 0.199 28 E C 1.784 178.321 176.600 -0.105 0.000 1.008 28 E CA 2.065 58.424 56.400 -0.069 0.000 0.810 28 E CB -0.150 29.526 29.700 -0.041 0.000 0.739 28 E HN 0.900 nan 8.360 nan 0.000 0.456 29 E N 0.420 120.576 120.200 -0.074 0.000 2.070 29 E HA -0.280 4.070 4.350 0.000 0.000 0.197 29 E C 2.024 178.425 176.600 -0.331 0.000 1.004 29 E CA 1.624 57.974 56.400 -0.083 0.000 0.805 29 E CB 0.013 29.749 29.700 0.060 0.000 0.744 29 E HN 0.189 nan 8.360 nan 0.000 0.451 30 K N 0.049 120.271 120.400 -0.296 0.000 2.057 30 K HA -0.089 4.231 4.320 0.000 0.000 0.206 30 K C 2.283 178.625 176.600 -0.430 0.000 1.050 30 K CA 1.334 57.347 56.287 -0.456 0.000 0.935 30 K CB -0.115 32.276 32.500 -0.181 0.000 0.715 30 K HN 0.239 nan 8.250 nan 0.000 0.439 31 I N 1.339 121.748 120.570 -0.269 0.000 2.099 31 I HA -0.366 3.804 4.170 0.000 0.000 0.239 31 I C 2.534 178.497 176.117 -0.255 0.000 1.066 31 I CA 1.429 62.597 61.300 -0.220 0.000 1.324 31 I CB -0.492 37.420 38.000 -0.147 0.000 1.037 31 I HN 0.172 nan 8.210 nan 0.000 0.401 32 K N 1.549 121.796 120.400 -0.254 0.000 2.015 32 K HA -0.288 4.032 4.320 0.000 0.000 0.216 32 K C 2.216 178.631 176.600 -0.308 0.000 1.052 32 K CA 2.196 58.345 56.287 -0.229 0.000 0.937 32 K CB -0.310 32.077 32.500 -0.188 0.000 0.719 32 K HN 0.316 nan 8.250 nan 0.000 0.446 33 A N 1.274 123.760 122.820 -0.557 0.000 1.849 33 A HA -0.201 4.119 4.320 0.000 0.000 0.217 33 A C 2.140 179.488 177.584 -0.394 0.000 1.202 33 A CA 1.835 53.455 52.037 -0.694 0.000 0.629 33 A CB -1.027 16.928 19.000 -1.741 0.000 0.834 33 A HN 0.438 nan 8.150 nan 0.000 0.447 34 L N -0.565 120.423 121.223 -0.391 0.000 2.357 34 L HA -0.150 4.190 4.340 0.000 0.000 0.220 34 L C 2.162 178.924 176.870 -0.180 0.000 1.123 34 L CA 1.341 56.036 54.840 -0.242 0.000 0.782 34 L CB -0.241 41.682 42.059 -0.228 0.000 0.910 34 L HN 0.222 nan 8.230 nan 0.000 0.442 35 V N -1.275 118.531 119.914 -0.181 0.000 2.339 35 V HA -0.153 3.967 4.120 0.000 0.000 0.234 35 V C 2.205 178.257 176.094 -0.070 0.000 1.053 35 V CA 1.277 63.501 62.300 -0.125 0.000 1.042 35 V CB -0.262 31.492 31.823 -0.114 0.000 0.678 35 V HN 0.292 nan 8.190 nan 0.000 0.475 36 E N -0.099 120.058 120.200 -0.072 0.000 2.169 36 E HA -0.299 4.051 4.350 0.000 0.000 0.202 36 E C 1.935 178.531 176.600 -0.007 0.000 1.016 36 E CA 1.975 58.356 56.400 -0.031 0.000 0.817 36 E CB -0.287 29.394 29.700 -0.032 0.000 0.736 36 E HN 0.610 nan 8.360 nan 0.000 0.462 37 I N -0.672 119.885 120.570 -0.022 0.000 2.353 37 I HA -0.240 3.930 4.170 0.000 0.000 0.248 37 I C 2.089 178.225 176.117 0.032 0.000 1.119 37 I CA 0.862 62.168 61.300 0.011 0.000 1.417 37 I CB 0.053 38.057 38.000 0.006 0.000 1.078 37 I HN 0.243 nan 8.210 nan 0.000 0.421 38 C N -0.083 119.239 119.300 0.037 0.000 2.485 38 C HA -0.060 4.400 4.460 0.000 0.000 0.277 38 C C 2.879 178.019 174.990 0.250 0.000 1.376 38 C CA 1.368 60.465 59.018 0.132 0.000 1.759 38 C CB -0.969 26.813 27.740 0.071 0.000 1.970 38 C HN 0.610 nan 8.230 nan 0.000 0.509 39 T N -0.248 114.413 114.554 0.178 0.000 2.777 39 T HA -0.194 4.156 4.350 0.000 0.000 0.266 39 T C 1.675 176.405 174.700 0.050 0.000 1.040 39 T CA 2.221 64.410 62.100 0.149 0.000 1.141 39 T CB -0.320 68.599 68.868 0.086 0.000 0.868 39 T HN 0.655 nan 8.240 nan 0.000 0.444 40 E N 0.318 120.537 120.200 0.031 0.000 2.153 40 E HA -0.030 4.320 4.350 0.000 0.000 0.194 40 E C 2.123 178.708 176.600 -0.025 0.000 0.988 40 E CA 1.207 57.609 56.400 0.004 0.000 0.811 40 E CB -0.310 29.399 29.700 0.014 0.000 0.746 40 E HN 0.557 nan 8.360 nan 0.000 0.466 41 M N -0.070 119.515 119.600 -0.025 0.000 2.374 41 M HA -0.128 4.352 4.480 0.000 0.000 0.264 41 M C 1.911 178.132 176.300 -0.132 0.000 1.067 41 M CA 1.281 56.518 55.300 -0.104 0.000 1.103 41 M CB -0.001 32.528 32.600 -0.119 0.000 1.402 41 M HN 0.062 nan 8.290 nan 0.000 0.444 42 E N 1.139 121.276 120.200 -0.104 0.000 2.028 42 E HA -0.137 4.213 4.350 0.000 0.000 0.190 42 E C 1.634 178.153 176.600 -0.135 0.000 0.984 42 E CA 1.661 57.951 56.400 -0.183 0.000 0.800 42 E CB 0.003 29.564 29.700 -0.231 0.000 0.758 42 E HN 0.326 nan 8.360 nan 0.000 0.448 43 K N 0.278 120.623 120.400 -0.091 0.000 2.032 43 K HA -0.182 4.138 4.320 0.000 0.000 0.209 43 K C 2.298 178.858 176.600 -0.066 0.000 1.048 43 K CA 1.768 58.014 56.287 -0.068 0.000 0.927 43 K CB -0.221 32.253 32.500 -0.043 0.000 0.712 43 K HN 0.200 nan 8.250 nan 0.000 0.441 44 E N -0.670 119.489 120.200 -0.069 0.000 2.265 44 E HA -0.119 4.231 4.350 0.000 0.000 0.196 44 E C 1.136 177.688 176.600 -0.080 0.000 0.996 44 E CA 0.783 57.145 56.400 -0.063 0.000 0.832 44 E CB 0.018 29.677 29.700 -0.068 0.000 0.756 44 E HN 0.567 nan 8.360 nan 0.000 0.491 45 G N 0.659 109.393 108.800 -0.110 0.000 2.175 45 G HA2 -0.363 3.597 3.960 0.000 0.000 0.244 45 G HA3 -0.363 3.597 3.960 0.000 0.000 0.244 45 G C 0.837 175.657 174.900 -0.133 0.000 0.982 45 G CA 0.556 45.590 45.100 -0.109 0.000 0.641 45 G HN 0.268 nan 8.290 nan 0.000 0.527 46 K N -0.445 119.839 120.400 -0.193 0.000 2.504 46 K HA 0.262 4.582 4.320 0.000 0.000 0.195 46 K C 0.680 177.098 176.600 -0.303 0.000 1.036 46 K CA 0.697 56.830 56.287 -0.257 0.000 0.984 46 K CB 0.313 32.524 32.500 -0.481 0.000 0.788 46 K HN 0.402 nan 8.250 nan 0.000 0.488 47 I N -0.444 119.962 120.570 -0.273 0.000 2.894 47 I HA 0.230 4.400 4.170 0.000 0.000 0.302 47 I C -0.483 175.485 176.117 -0.249 0.000 1.188 47 I CA -0.681 60.462 61.300 -0.262 0.000 1.014 47 I CB 2.232 40.090 38.000 -0.237 0.000 1.242 47 I HN -0.219 nan 8.210 nan 0.000 0.430 48 S N 2.843 118.395 115.700 -0.245 0.000 2.667 48 S HA 0.595 5.065 4.470 0.000 0.000 0.292 48 S C -0.525 173.871 174.600 -0.340 0.000 1.126 48 S CA -0.942 57.097 58.200 -0.268 0.000 0.881 48 S CB 2.703 65.803 63.200 -0.167 0.000 1.132 48 S HN 0.369 nan 8.310 nan 0.000 0.492 49 K N 1.515 121.718 120.400 -0.328 0.000 2.118 49 K HA 0.616 4.936 4.320 0.000 0.000 0.264 49 K C -0.431 176.074 176.600 -0.157 0.000 1.000 49 K CA -0.566 55.548 56.287 -0.289 0.000 0.929 49 K CB 0.655 32.997 32.500 -0.264 0.000 1.021 49 K HN 0.534 nan 8.250 nan 0.000 0.463 50 I N -2.080 118.426 120.570 -0.107 0.000 2.918 50 I HA 0.543 4.713 4.170 0.000 0.000 0.301 50 I C -0.387 175.703 176.117 -0.044 0.000 1.312 50 I CA -0.695 60.564 61.300 -0.069 0.000 1.007 50 I CB 1.295 39.259 38.000 -0.061 0.000 1.281 50 I HN 0.705 nan 8.210 nan 0.000 0.440 51 G N 2.765 111.547 108.800 -0.031 0.000 2.795 51 G HA2 0.598 4.558 3.960 0.000 0.000 0.267 51 G HA3 0.598 4.558 3.960 0.000 0.000 0.267 51 G C -2.181 172.714 174.900 -0.008 0.000 1.362 51 G CA -1.277 43.811 45.100 -0.020 0.000 1.048 51 G HN 0.479 nan 8.290 nan 0.000 0.547 52 P HA -0.184 nan 4.420 nan 0.000 0.218 52 P C 1.863 179.171 177.300 0.013 0.000 1.152 52 P CA 1.730 64.831 63.100 0.002 0.000 0.857 52 P CB 0.092 31.790 31.700 -0.003 0.000 0.787 53 E N 0.406 120.613 120.200 0.011 0.000 2.253 53 E HA -0.246 4.104 4.350 0.000 0.000 0.202 53 E C 0.606 177.238 176.600 0.053 0.000 1.014 53 E CA 1.389 57.803 56.400 0.022 0.000 0.823 53 E CB -1.485 28.222 29.700 0.011 0.000 0.736 53 E HN 0.329 nan 8.360 nan 0.000 0.478 54 N N 2.274 121.012 118.700 0.062 0.000 2.437 54 N HA 0.077 4.817 4.740 0.000 0.000 0.243 54 N C -1.831 173.775 175.510 0.160 0.000 1.041 54 N CA -1.928 51.202 53.050 0.133 0.000 0.940 54 N CB 1.442 39.982 38.487 0.089 0.000 1.133 54 N HN -0.182 nan 8.380 nan 0.000 0.506 55 P HA 0.037 nan 4.420 nan 0.000 0.249 55 P C -0.766 176.489 177.300 -0.076 0.000 1.229 55 P CA 0.299 63.403 63.100 0.006 0.000 0.788 55 P CB -0.046 31.588 31.700 -0.111 0.000 1.072 56 Y N 0.727 121.044 120.300 0.029 0.000 2.432 56 Y HA 0.570 5.120 4.550 0.000 0.000 0.322 56 Y C 0.877 176.803 175.900 0.043 0.000 1.246 56 Y CA -0.669 57.454 58.100 0.040 0.000 1.268 56 Y CB 0.697 39.203 38.460 0.077 0.000 1.276 56 Y HN -0.132 nan 8.280 nan 0.000 0.499 57 N N -1.209 117.620 118.700 0.216 0.000 2.928 57 N HA 0.503 5.243 4.740 0.000 0.000 0.247 57 N C -2.034 173.557 175.510 0.133 0.000 1.141 57 N CA -0.472 52.664 53.050 0.144 0.000 0.977 57 N CB 1.400 39.926 38.487 0.065 0.000 1.663 57 N HN 0.632 nan 8.380 nan 0.000 0.509 58 T N 1.049 115.673 114.554 0.116 0.000 2.903 58 T HA 0.648 4.998 4.350 0.000 0.000 0.299 58 T C -3.022 171.617 174.700 -0.103 0.000 1.093 58 T CA -1.185 60.932 62.100 0.027 0.000 1.002 58 T CB 2.290 71.180 68.868 0.037 0.000 1.127 58 T HN 0.307 nan 8.240 nan 0.000 0.488 59 P HA 0.574 nan 4.420 nan 0.000 0.287 59 P C -1.094 175.990 177.300 -0.360 0.000 1.270 59 P CA -0.699 62.132 63.100 -0.450 0.000 0.844 59 P CB 1.400 32.502 31.700 -0.997 0.000 1.068 60 V N -0.342 119.368 119.914 -0.339 0.000 2.876 60 V HA 0.894 5.014 4.120 0.000 0.000 0.312 60 V C -0.955 175.152 176.094 0.020 0.000 1.085 60 V CA -1.003 61.196 62.300 -0.169 0.000 0.945 60 V CB 1.614 33.234 31.823 -0.338 0.000 1.017 60 V HN 0.593 nan 8.190 nan 0.000 0.428 61 F N 0.876 120.715 119.950 -0.185 0.000 2.665 61 F HA 0.984 5.511 4.527 0.000 0.000 0.308 61 F C -0.351 175.410 175.800 -0.067 0.000 1.112 61 F CA -1.303 56.632 58.000 -0.108 0.000 0.972 61 F CB 0.935 39.956 39.000 0.035 0.000 1.295 61 F HN 0.936 nan 8.300 nan 0.000 0.440 62 A N 3.767 126.531 122.820 -0.095 0.000 2.310 62 A HA 0.796 5.116 4.320 0.000 0.000 0.299 62 A C -0.488 177.148 177.584 0.087 0.000 1.147 62 A CA -0.578 51.402 52.037 -0.095 0.000 0.818 62 A CB 0.513 19.361 19.000 -0.254 0.000 1.096 62 A HN 1.286 nan 8.150 nan 0.000 0.495 63 I N -0.560 120.100 120.570 0.150 0.000 2.545 63 I HA 0.584 4.754 4.170 0.000 0.000 0.292 63 I C -0.479 175.678 176.117 0.067 0.000 1.040 63 I CA -0.810 60.563 61.300 0.122 0.000 1.068 63 I CB 2.024 39.976 38.000 -0.080 0.000 1.251 63 I HN 0.597 nan 8.210 nan 0.000 0.424 64 K N 6.542 126.775 120.400 -0.278 0.000 2.231 64 K HA 0.305 4.625 4.320 0.000 0.000 0.275 64 K C -0.319 176.000 176.600 -0.469 0.000 1.105 64 K CA -0.477 55.304 56.287 -0.843 0.000 0.931 64 K CB 0.601 32.313 32.500 -1.313 0.000 1.296 64 K HN 0.648 nan 8.250 nan 0.000 0.446 65 K N 2.313 122.497 120.400 -0.360 0.000 2.258 65 K HA 0.019 4.339 4.320 0.000 0.000 0.264 65 K C -0.011 176.430 176.600 -0.265 0.000 1.007 65 K CA -0.150 55.983 56.287 -0.257 0.000 0.941 65 K CB 0.700 33.084 32.500 -0.194 0.000 0.966 65 K HN 0.142 nan 8.250 nan 0.000 0.480 66 K N 3.321 123.608 120.400 -0.188 0.000 2.758 66 K HA 0.034 4.354 4.320 0.000 0.000 0.250 66 K C -1.171 175.392 176.600 -0.062 0.000 1.268 66 K CA -0.122 56.083 56.287 -0.136 0.000 1.228 66 K CB -0.317 32.172 32.500 -0.019 0.000 1.715 66 K HN 0.558 nan 8.250 nan 0.000 0.334 67 D N -1.598 118.731 120.400 -0.117 0.000 2.552 67 D HA 0.048 4.688 4.640 0.000 0.000 0.239 67 D C 0.251 176.510 176.300 -0.069 0.000 1.139 67 D CA -0.549 53.431 54.000 -0.034 0.000 0.914 67 D CB 1.557 42.334 40.800 -0.039 0.000 1.461 67 D HN 0.100 nan 8.370 nan 0.000 0.462 68 S N 0.665 116.367 115.700 0.003 0.000 2.442 68 S HA -0.148 4.322 4.470 0.000 0.000 0.236 68 S C 1.453 176.036 174.600 -0.028 0.000 1.007 68 S CA 1.358 59.556 58.200 -0.004 0.000 0.965 68 S CB -0.717 62.504 63.200 0.035 0.000 0.773 68 S HN 0.598 nan 8.310 nan 0.000 0.504 69 T N 2.864 117.398 114.554 -0.032 0.000 2.536 69 T HA 0.099 4.449 4.350 0.000 0.000 0.236 69 T C 0.750 175.436 174.700 -0.023 0.000 1.227 69 T CA 1.217 63.303 62.100 -0.023 0.000 1.505 69 T CB -0.334 68.521 68.868 -0.021 0.000 0.969 69 T HN 0.850 nan 8.240 nan 0.000 0.390 70 K N -1.560 118.823 120.400 -0.028 0.000 2.719 70 K HA 0.270 4.590 4.320 0.000 0.000 0.281 70 K C -1.526 175.070 176.600 -0.006 0.000 0.991 70 K CA -1.090 55.199 56.287 0.002 0.000 0.760 70 K CB -0.009 32.542 32.500 0.086 0.000 1.438 70 K HN 0.226 nan 8.250 nan 0.000 0.350 71 W N 1.043 122.311 121.300 -0.055 0.000 2.089 71 W HA 0.278 4.938 4.660 0.000 0.000 0.355 71 W C 0.576 177.052 176.519 -0.072 0.000 1.305 71 W CA 0.532 57.834 57.345 -0.071 0.000 1.281 71 W CB 0.441 29.859 29.460 -0.070 0.000 1.183 71 W HN 0.529 nan 8.180 nan 0.000 0.604 72 R N 2.393 123.011 120.500 0.196 0.000 2.494 72 R HA 0.287 4.627 4.340 0.000 0.000 0.305 72 R C -0.874 175.438 176.300 0.020 0.000 0.959 72 R CA -0.866 55.274 56.100 0.066 0.000 0.864 72 R CB 1.079 31.369 30.300 -0.017 0.000 1.159 72 R HN 0.388 nan 8.270 nan 0.000 0.446 73 K N 4.940 125.338 120.400 -0.004 0.000 2.234 73 K HA 0.303 4.623 4.320 0.000 0.000 0.282 73 K C -1.097 175.422 176.600 -0.134 0.000 1.039 73 K CA -0.325 55.914 56.287 -0.080 0.000 0.928 73 K CB 0.607 33.087 32.500 -0.032 0.000 1.039 73 K HN 0.598 nan 8.250 nan 0.000 0.470 74 L N 5.091 126.148 121.223 -0.276 0.000 2.372 74 L HA 0.329 4.669 4.340 0.000 0.000 0.274 74 L C -1.073 175.695 176.870 -0.169 0.000 0.988 74 L CA -1.059 53.621 54.840 -0.268 0.000 0.833 74 L CB 2.091 43.780 42.059 -0.617 0.000 1.236 74 L HN 0.403 nan 8.230 nan 0.000 0.410 75 V N 2.602 122.406 119.914 -0.183 0.000 2.294 75 V HA 0.128 4.248 4.120 0.000 0.000 0.272 75 V C 0.118 175.980 176.094 -0.387 0.000 1.027 75 V CA -0.671 61.361 62.300 -0.445 0.000 0.823 75 V CB 1.217 32.531 31.823 -0.847 0.000 1.030 75 V HN 0.595 nan 8.190 nan 0.000 0.457 76 D N 3.939 124.288 120.400 -0.085 0.000 2.383 76 D HA 0.005 4.645 4.640 0.000 0.000 0.275 76 D C 0.065 176.344 176.300 -0.034 0.000 1.344 76 D CA 0.446 54.503 54.000 0.096 0.000 0.984 76 D CB 0.399 41.377 40.800 0.298 0.000 1.104 76 D HN 0.424 nan 8.370 nan 0.000 0.524 77 F N 2.541 122.589 119.950 0.164 0.000 2.668 77 F HA 0.244 4.771 4.527 0.000 0.000 0.301 77 F C 2.013 177.904 175.800 0.152 0.000 1.106 77 F CA -0.478 57.614 58.000 0.153 0.000 1.289 77 F CB 0.143 39.251 39.000 0.180 0.000 1.006 77 F HN 0.230 nan 8.300 nan 0.000 0.535 78 R N 0.418 121.072 120.500 0.257 0.000 2.119 78 R HA -0.195 4.145 4.340 0.000 0.000 0.246 78 R C 1.942 178.329 176.300 0.145 0.000 1.146 78 R CA 1.841 58.030 56.100 0.149 0.000 0.962 78 R CB -0.177 30.127 30.300 0.007 0.000 0.863 78 R HN 0.243 nan 8.270 nan 0.000 0.442 79 E N 0.736 121.027 120.200 0.151 0.000 1.998 79 E HA -0.215 4.135 4.350 0.000 0.000 0.196 79 E C 2.036 178.737 176.600 0.169 0.000 1.003 79 E CA 0.903 57.381 56.400 0.129 0.000 0.829 79 E CB -0.697 29.075 29.700 0.120 0.000 0.777 79 E HN 0.142 nan 8.360 nan 0.000 0.460 80 L N 2.379 123.743 121.223 0.234 0.000 2.123 80 L HA -0.272 4.068 4.340 0.000 0.000 0.217 80 L C 1.731 178.782 176.870 0.301 0.000 1.081 80 L CA 1.726 56.708 54.840 0.237 0.000 0.772 80 L CB -0.635 41.557 42.059 0.222 0.000 0.890 80 L HN 0.084 nan 8.230 nan 0.000 0.437 81 N N 0.094 118.976 118.700 0.303 0.000 2.006 81 N HA -0.280 4.460 4.740 0.000 0.000 0.196 81 N C 1.889 177.497 175.510 0.164 0.000 1.057 81 N CA 1.979 55.178 53.050 0.247 0.000 0.853 81 N CB -0.410 38.196 38.487 0.199 0.000 1.051 81 N HN 0.445 nan 8.380 nan 0.000 0.423 82 K N 1.124 121.596 120.400 0.120 0.000 2.113 82 K HA -0.108 4.212 4.320 0.000 0.000 0.208 82 K C 1.909 178.554 176.600 0.075 0.000 1.047 82 K CA 1.072 57.406 56.287 0.077 0.000 0.928 82 K CB 0.146 32.677 32.500 0.053 0.000 0.716 82 K HN 0.108 nan 8.250 nan 0.000 0.446 83 R N 0.345 120.901 120.500 0.092 0.000 2.092 83 R HA -0.013 4.327 4.340 0.000 0.000 0.231 83 R C 0.742 177.104 176.300 0.103 0.000 1.119 83 R CA 0.775 56.917 56.100 0.070 0.000 0.970 83 R CB -0.793 29.530 30.300 0.037 0.000 0.864 83 R HN 0.159 nan 8.270 nan 0.000 0.440 84 T N 2.935 117.603 114.554 0.190 0.000 2.903 84 T HA -0.002 4.349 4.350 0.000 0.000 0.314 84 T C 0.757 175.496 174.700 0.064 0.000 1.078 84 T CA -0.100 62.143 62.100 0.239 0.000 1.114 84 T CB 0.767 69.879 68.868 0.407 0.000 0.987 84 T HN 0.254 nan 8.240 nan 0.000 0.548 85 Q N 1.744 121.521 119.800 -0.039 0.000 2.700 85 Q HA 0.051 4.391 4.340 0.000 0.000 0.232 85 Q C -0.897 174.955 176.000 -0.245 0.000 1.110 85 Q CA -0.308 55.379 55.803 -0.194 0.000 1.026 85 Q CB 0.312 28.833 28.738 -0.362 0.000 1.311 85 Q HN 0.374 nan 8.270 nan 0.000 0.583 86 D N 0.672 120.947 120.400 -0.208 0.000 2.316 86 D HA 0.244 4.884 4.640 0.000 0.000 0.245 86 D C -1.334 174.881 176.300 -0.141 0.000 1.171 86 D CA -0.067 53.868 54.000 -0.108 0.000 0.856 86 D CB 0.201 40.984 40.800 -0.028 0.000 1.090 86 D HN 0.289 nan 8.370 nan 0.000 0.476 87 F N 3.699 123.654 119.950 0.008 0.000 2.350 87 F HA 0.107 4.634 4.527 0.000 0.000 0.365 87 F C 1.230 177.071 175.800 0.068 0.000 1.122 87 F CA -1.158 56.853 58.000 0.018 0.000 1.139 87 F CB 0.710 39.653 39.000 -0.096 0.000 1.220 87 F HN 0.509 nan 8.300 nan 0.000 0.499 88 W N 4.094 125.510 121.300 0.193 0.000 2.364 88 W HA -0.183 4.477 4.660 0.000 0.000 0.281 88 W C 0.890 177.462 176.519 0.089 0.000 1.219 88 W CA 1.300 58.710 57.345 0.108 0.000 1.220 88 W CB -0.205 29.303 29.460 0.080 0.000 1.127 88 W HN 0.486 nan 8.180 nan 0.000 0.556 89 E N 1.368 121.543 120.200 -0.042 0.000 2.233 89 E HA -0.194 4.156 4.350 0.000 0.000 0.199 89 E C 2.360 178.755 176.600 -0.342 0.000 1.004 89 E CA 2.737 58.972 56.400 -0.275 0.000 0.819 89 E CB -0.578 29.038 29.700 -0.139 0.000 0.738 89 E HN 0.446 nan 8.360 nan 0.000 0.478 90 V N -0.558 119.222 119.914 -0.222 0.000 2.922 90 V HA -0.011 4.109 4.120 0.000 0.000 0.242 90 V C 2.210 178.192 176.094 -0.186 0.000 1.094 90 V CA 1.553 63.749 62.300 -0.172 0.000 1.106 90 V CB -1.317 30.458 31.823 -0.079 0.000 0.799 90 V HN 0.216 nan 8.190 nan 0.000 0.474 91 Q N -0.051 119.644 119.800 -0.175 0.000 2.217 91 Q HA -0.246 4.094 4.340 0.000 0.000 0.209 91 Q C 2.188 178.035 176.000 -0.254 0.000 0.988 91 Q CA 2.572 58.295 55.803 -0.133 0.000 0.878 91 Q CB -0.545 28.190 28.738 -0.005 0.000 0.909 91 Q HN 0.920 nan 8.270 nan 0.000 0.424 92 L N -1.923 118.968 121.223 -0.553 0.000 2.526 92 L HA 0.496 4.836 4.340 0.000 0.000 0.210 92 L C 2.476 179.130 176.870 -0.359 0.000 1.048 92 L CA 1.469 55.998 54.840 -0.517 0.000 0.852 92 L CB -0.181 41.310 42.059 -0.947 0.000 1.128 92 L HN 0.271 nan 8.230 nan 0.000 0.482 93 G N 0.524 109.076 108.800 -0.413 0.000 2.586 93 G HA2 -0.001 3.959 3.960 0.000 0.000 0.215 93 G HA3 -0.001 3.959 3.960 0.000 0.000 0.215 93 G C 0.733 175.531 174.900 -0.169 0.000 1.128 93 G CA 0.695 45.640 45.100 -0.258 0.000 0.774 93 G HN 0.367 nan 8.290 nan 0.000 0.543 94 I N 1.078 121.562 120.570 -0.142 0.000 2.867 94 I HA 0.201 4.371 4.170 0.000 0.000 0.282 94 I C -2.717 173.396 176.117 -0.007 0.000 1.437 94 I CA -1.472 59.769 61.300 -0.099 0.000 0.918 94 I CB 2.053 39.994 38.000 -0.099 0.000 1.612 94 I HN -0.148 nan 8.210 nan 0.000 0.592 95 P HA 0.238 nan 4.420 nan 0.000 0.292 95 P C -0.589 176.824 177.300 0.188 0.000 1.287 95 P CA -0.121 63.033 63.100 0.091 0.000 0.800 95 P CB 0.496 32.218 31.700 0.037 0.000 0.945 96 H N 4.474 123.666 119.070 0.204 0.000 2.819 96 H HA 0.233 4.789 4.556 0.000 0.000 0.303 96 H C -1.657 173.721 175.328 0.083 0.000 1.058 96 H CA -1.273 54.906 56.048 0.218 0.000 1.471 96 H CB 0.298 30.113 29.762 0.088 0.000 1.480 96 H HN 0.287 nan 8.280 nan 0.000 0.517 97 P HA 0.145 nan 4.420 nan 0.000 0.292 97 P C 0.215 177.541 177.300 0.044 0.000 1.326 97 P CA -0.328 62.777 63.100 0.007 0.000 0.787 97 P CB 1.615 33.296 31.700 -0.031 0.000 0.903 98 A N 4.767 127.630 122.820 0.073 0.000 1.869 98 A HA -0.172 4.148 4.320 0.000 0.000 0.218 98 A C 2.236 179.811 177.584 -0.015 0.000 1.203 98 A CA 2.237 54.294 52.037 0.033 0.000 0.638 98 A CB -1.884 17.126 19.000 0.016 0.000 0.831 98 A HN 0.600 nan 8.150 nan 0.000 0.450 99 G N -0.703 108.085 108.800 -0.019 0.000 2.564 99 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 99 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 99 G C 1.311 176.177 174.900 -0.056 0.000 1.120 99 G CA 1.129 46.208 45.100 -0.035 0.000 0.752 99 G HN 0.520 nan 8.290 nan 0.000 0.558 100 L N 1.412 122.594 121.223 -0.069 0.000 2.042 100 L HA -0.072 4.268 4.340 0.000 0.000 0.210 100 L C 2.898 179.689 176.870 -0.133 0.000 1.076 100 L CA 2.625 57.406 54.840 -0.099 0.000 0.749 100 L CB -0.438 41.517 42.059 -0.173 0.000 0.893 100 L HN 0.494 nan 8.230 nan 0.000 0.432 101 K N -0.475 119.841 120.400 -0.140 0.000 2.155 101 K HA -0.112 4.208 4.320 0.000 0.000 0.203 101 K C 0.495 176.982 176.600 -0.187 0.000 1.052 101 K CA 0.917 57.086 56.287 -0.197 0.000 0.948 101 K CB -0.344 32.060 32.500 -0.159 0.000 0.728 101 K HN 0.184 nan 8.250 nan 0.000 0.448 102 K N 1.892 122.219 120.400 -0.120 0.000 2.183 102 K HA 0.220 4.540 4.320 0.000 0.000 0.272 102 K C -0.787 175.759 176.600 -0.090 0.000 1.113 102 K CA -0.143 56.088 56.287 -0.093 0.000 0.949 102 K CB 0.691 33.156 32.500 -0.058 0.000 1.365 102 K HN 0.002 nan 8.250 nan 0.000 0.420 103 K N 1.133 121.464 120.400 -0.115 0.000 2.625 103 K HA 0.151 4.471 4.320 0.000 0.000 0.284 103 K C -0.155 176.378 176.600 -0.111 0.000 0.984 103 K CA -0.722 55.508 56.287 -0.096 0.000 0.865 103 K CB 1.376 33.822 32.500 -0.091 0.000 1.468 103 K HN 0.163 nan 8.250 nan 0.000 0.407 104 K N 0.353 120.702 120.400 -0.085 0.000 2.366 104 K HA 0.026 4.346 4.320 0.000 0.000 0.198 104 K C 0.462 177.014 176.600 -0.080 0.000 1.044 104 K CA 0.586 56.827 56.287 -0.077 0.000 0.973 104 K CB 0.216 32.682 32.500 -0.056 0.000 0.767 104 K HN 0.657 nan 8.250 nan 0.000 0.475 105 S N -1.293 114.314 115.700 -0.155 0.000 2.611 105 S HA 0.404 4.874 4.470 0.000 0.000 0.270 105 S C -1.421 173.011 174.600 -0.279 0.000 1.131 105 S CA -1.105 56.956 58.200 -0.232 0.000 0.826 105 S CB 1.805 64.819 63.200 -0.310 0.000 1.095 105 S HN -0.090 nan 8.310 nan 0.000 0.461 106 V N 1.200 120.985 119.914 -0.215 0.000 2.932 106 V HA 0.874 4.994 4.120 0.000 0.000 0.307 106 V C -0.955 175.201 176.094 0.104 0.000 1.147 106 V CA 0.270 62.571 62.300 0.000 0.000 0.951 106 V CB 2.021 33.859 31.823 0.024 0.000 1.031 106 V HN 1.570 nan 8.190 nan 0.000 0.426 107 T N 3.008 117.714 114.554 0.253 0.000 2.932 107 T HA 0.808 5.158 4.350 0.000 0.000 0.289 107 T C -0.743 173.997 174.700 0.067 0.000 1.039 107 T CA -0.776 61.441 62.100 0.195 0.000 1.024 107 T CB 1.746 70.774 68.868 0.266 0.000 1.090 107 T HN 0.803 nan 8.240 nan 0.000 0.496 108 V N 2.250 122.154 119.914 -0.017 0.000 2.357 108 V HA 0.505 4.625 4.120 0.000 0.000 0.284 108 V C -0.829 175.169 176.094 -0.159 0.000 1.018 108 V CA -0.809 61.373 62.300 -0.197 0.000 0.841 108 V CB 0.949 32.680 31.823 -0.154 0.000 0.991 108 V HN 0.685 nan 8.190 nan 0.000 0.437 109 L N 3.791 124.895 121.223 -0.198 0.000 2.322 109 L HA 0.565 4.905 4.340 0.000 0.000 0.281 109 L C -0.163 176.613 176.870 -0.156 0.000 1.014 109 L CA -0.085 54.667 54.840 -0.147 0.000 0.815 109 L CB 1.665 43.645 42.059 -0.131 0.000 1.247 109 L HN 0.675 nan 8.230 nan 0.000 0.421 110 D N 2.672 122.992 120.400 -0.135 0.000 2.380 110 D HA 0.212 4.852 4.640 0.000 0.000 0.230 110 D C 0.184 176.391 176.300 -0.155 0.000 1.154 110 D CA -0.189 53.735 54.000 -0.128 0.000 0.859 110 D CB 1.000 41.733 40.800 -0.111 0.000 1.045 110 D HN 0.257 nan 8.370 nan 0.000 0.495 111 V N 2.352 122.150 119.914 -0.193 0.000 2.933 111 V HA 0.484 4.604 4.120 0.000 0.000 0.374 111 V C 1.531 177.384 176.094 -0.402 0.000 1.321 111 V CA 0.042 62.177 62.300 -0.275 0.000 1.290 111 V CB 0.330 31.984 31.823 -0.283 0.000 1.346 111 V HN 0.419 nan 8.190 nan 0.000 0.560 112 G N 1.092 109.707 108.800 -0.309 0.000 2.440 112 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 112 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 112 G C 0.964 175.513 174.900 -0.585 0.000 1.154 112 G CA 1.259 46.162 45.100 -0.328 0.000 0.767 112 G HN 0.541 nan 8.290 nan 0.000 0.552 113 D N 1.350 121.386 120.400 -0.606 0.000 2.149 113 D HA -0.172 4.468 4.640 0.000 0.000 0.194 113 D C 2.733 178.577 176.300 -0.761 0.000 1.001 113 D CA 1.340 54.825 54.000 -0.859 0.000 0.849 113 D CB -0.705 39.842 40.800 -0.422 0.000 0.939 113 D HN 0.337 nan 8.370 nan 0.000 0.449 114 A N 0.253 122.690 122.820 -0.638 0.000 2.054 114 A HA -0.261 4.059 4.320 0.000 0.000 0.223 114 A C 1.707 178.845 177.584 -0.743 0.000 1.169 114 A CA 1.335 52.961 52.037 -0.684 0.000 0.655 114 A CB -1.050 17.406 19.000 -0.908 0.000 0.812 114 A HN 0.289 nan 8.150 nan 0.000 0.462 115 Y N -1.722 118.245 120.300 -0.556 0.000 2.583 115 Y HA 0.037 4.587 4.550 0.000 0.000 0.293 115 Y C 1.574 177.570 175.900 0.160 0.000 1.157 115 Y CA -0.179 57.767 58.100 -0.258 0.000 1.315 115 Y CB -0.441 37.948 38.460 -0.118 0.000 1.021 115 Y HN 0.363 nan 8.280 nan 0.000 0.536 116 F N -0.806 119.230 119.950 0.144 0.000 2.512 116 F HA -0.043 4.484 4.527 0.000 0.000 0.296 116 F C 2.449 178.332 175.800 0.139 0.000 1.110 116 F CA 0.558 58.646 58.000 0.145 0.000 1.446 116 F CB -1.346 37.713 39.000 0.099 0.000 1.092 116 F HN 0.039 nan 8.300 nan 0.000 0.554 117 S N -0.677 115.217 115.700 0.324 0.000 2.547 117 S HA 0.045 4.515 4.470 0.000 0.000 0.235 117 S C 0.551 175.323 174.600 0.286 0.000 0.980 117 S CA 0.186 58.551 58.200 0.274 0.000 0.941 117 S CB -0.813 62.548 63.200 0.267 0.000 0.763 117 S HN -0.055 nan 8.310 nan 0.000 0.532 118 V N 3.561 123.673 119.914 0.330 0.000 2.680 118 V HA 0.540 4.660 4.120 0.000 0.000 0.309 118 V C -2.364 173.872 176.094 0.236 0.000 1.052 118 V CA -2.285 60.188 62.300 0.289 0.000 0.908 118 V CB 2.128 34.175 31.823 0.375 0.000 1.001 118 V HN 0.182 nan 8.190 nan 0.000 0.431 119 P HA 0.369 nan 4.420 nan 0.000 0.278 119 P C -1.101 176.275 177.300 0.127 0.000 1.258 119 P CA -0.447 62.733 63.100 0.134 0.000 0.811 119 P CB 1.723 33.480 31.700 0.095 0.000 1.063 120 L N 0.964 122.250 121.223 0.106 0.000 2.334 120 L HA 0.413 4.753 4.340 0.000 0.000 0.270 120 L C 0.125 177.025 176.870 0.050 0.000 1.018 120 L CA -0.661 54.223 54.840 0.074 0.000 0.811 120 L CB 0.704 42.796 42.059 0.054 0.000 1.271 120 L HN 0.336 nan 8.230 nan 0.000 0.443 121 D N 2.294 122.710 120.400 0.026 0.000 2.502 121 D HA -0.111 4.529 4.640 0.000 0.000 0.249 121 D C 0.853 177.186 176.300 0.055 0.000 1.188 121 D CA 0.561 54.589 54.000 0.046 0.000 0.890 121 D CB 0.780 41.610 40.800 0.050 0.000 1.140 121 D HN 0.744 nan 8.370 nan 0.000 0.505 122 E N 2.681 122.903 120.200 0.038 0.000 2.147 122 E HA -0.236 4.114 4.350 0.000 0.000 0.199 122 E C 0.691 177.286 176.600 -0.008 0.000 1.005 122 E CA 0.934 57.343 56.400 0.015 0.000 0.810 122 E CB 0.251 29.958 29.700 0.010 0.000 0.736 122 E HN 0.476 nan 8.360 nan 0.000 0.460 123 D N -1.485 118.919 120.400 0.007 0.000 2.336 123 D HA -0.019 4.621 4.640 0.000 0.000 0.228 123 D C 0.207 176.453 176.300 -0.090 0.000 1.120 123 D CA 0.021 54.000 54.000 -0.036 0.000 0.839 123 D CB 0.191 40.991 40.800 -0.000 0.000 0.932 123 D HN 0.180 nan 8.370 nan 0.000 0.509 124 F N -0.141 119.636 119.950 -0.288 0.000 2.834 124 F HA 0.202 4.729 4.527 0.000 0.000 0.332 124 F C 1.595 177.067 175.800 -0.547 0.000 1.056 124 F CA -0.181 57.527 58.000 -0.487 0.000 1.178 124 F CB 0.293 39.153 39.000 -0.235 0.000 1.037 124 F HN -0.272 nan 8.300 nan 0.000 0.580 125 R N 1.733 122.150 120.500 -0.139 0.000 2.185 125 R HA -0.202 4.139 4.340 0.000 0.000 0.247 125 R C 1.975 178.111 176.300 -0.273 0.000 1.159 125 R CA 1.883 57.910 56.100 -0.121 0.000 0.988 125 R CB -0.774 29.502 30.300 -0.041 0.000 0.871 125 R HN 0.451 nan 8.270 nan 0.000 0.458 126 K N -0.682 119.437 120.400 -0.469 0.000 2.442 126 K HA -0.152 4.168 4.320 0.000 0.000 0.199 126 K C 0.355 176.715 176.600 -0.399 0.000 1.044 126 K CA 1.260 57.287 56.287 -0.432 0.000 0.941 126 K CB -0.075 32.118 32.500 -0.513 0.000 0.759 126 K HN 0.220 nan 8.250 nan 0.000 0.472 127 Y N 1.653 121.583 120.300 -0.617 0.000 2.524 127 Y HA 0.126 4.676 4.550 0.000 0.000 0.266 127 Y C 1.710 177.437 175.900 -0.289 0.000 1.180 127 Y CA -0.003 57.731 58.100 -0.610 0.000 1.244 127 Y CB -0.043 37.758 38.460 -1.098 0.000 1.125 127 Y HN 0.306 nan 8.280 nan 0.000 0.524 128 T N -3.591 110.972 114.554 0.014 0.000 2.971 128 T HA 0.462 4.812 4.350 0.000 0.000 0.252 128 T C 1.107 176.126 174.700 0.531 0.000 1.022 128 T CA 0.201 62.458 62.100 0.260 0.000 0.980 128 T CB -0.264 68.689 68.868 0.141 0.000 1.044 128 T HN 0.128 nan 8.240 nan 0.000 0.501 129 A N 2.139 125.139 122.820 0.299 0.000 2.584 129 A HA 0.463 4.783 4.320 0.000 0.000 0.239 129 A C 0.003 177.750 177.584 0.271 0.000 1.043 129 A CA -0.105 52.050 52.037 0.197 0.000 0.756 129 A CB -0.796 18.249 19.000 0.075 0.000 0.963 129 A HN 0.708 nan 8.150 nan 0.000 0.511 130 F N -0.544 119.457 119.950 0.085 0.000 2.620 130 F HA 0.833 5.360 4.527 0.000 0.000 0.320 130 F C -0.126 175.639 175.800 -0.059 0.000 1.069 130 F CA -1.032 56.952 58.000 -0.026 0.000 0.953 130 F CB 1.466 40.423 39.000 -0.072 0.000 1.322 130 F HN 0.289 nan 8.300 nan 0.000 0.479 131 T N 2.430 117.023 114.554 0.065 0.000 2.847 131 T HA 0.537 4.887 4.350 0.000 0.000 0.291 131 T C -0.399 174.258 174.700 -0.072 0.000 0.998 131 T CA -0.317 61.748 62.100 -0.058 0.000 0.967 131 T CB 0.908 69.737 68.868 -0.064 0.000 0.954 131 T HN 0.548 nan 8.240 nan 0.000 0.441 132 I N 6.456 126.951 120.570 -0.125 0.000 2.441 132 I HA 0.281 4.451 4.170 0.000 0.000 0.287 132 I C -1.636 174.408 176.117 -0.122 0.000 1.049 132 I CA -1.814 59.402 61.300 -0.141 0.000 1.381 132 I CB 1.141 39.014 38.000 -0.212 0.000 1.409 132 I HN 0.381 nan 8.210 nan 0.000 0.523 133 P HA 0.411 nan 4.420 nan 0.000 0.336 133 P C -1.115 176.137 177.300 -0.080 0.000 1.288 133 P CA -0.418 62.629 63.100 -0.088 0.000 0.766 133 P CB 1.472 33.119 31.700 -0.087 0.000 1.461 134 S N -1.642 114.020 115.700 -0.064 0.000 2.638 134 S HA 0.617 5.087 4.470 0.000 0.000 0.274 134 S C -0.071 174.501 174.600 -0.046 0.000 1.157 134 S CA -0.864 57.302 58.200 -0.057 0.000 0.826 134 S CB 0.065 63.237 63.200 -0.047 0.000 1.139 134 S HN 0.465 nan 8.310 nan 0.000 0.474 135 I N -0.024 120.520 120.570 -0.043 0.000 2.588 135 I HA 0.532 4.702 4.170 0.000 0.000 0.283 135 I C 0.893 176.995 176.117 -0.026 0.000 1.119 135 I CA 0.117 61.397 61.300 -0.033 0.000 1.419 135 I CB -0.242 37.739 38.000 -0.031 0.000 1.394 135 I HN 0.918 nan 8.210 nan 0.000 0.562 136 N N 3.647 122.334 118.700 -0.021 0.000 2.717 136 N HA -0.329 4.412 4.740 0.000 0.000 0.248 136 N C -0.331 175.168 175.510 -0.017 0.000 1.099 136 N CA 1.539 54.579 53.050 -0.016 0.000 0.843 136 N CB -1.258 37.221 38.487 -0.013 0.000 1.155 136 N HN 0.932 nan 8.380 nan 0.000 0.580 137 N N -0.511 118.175 118.700 -0.022 0.000 2.726 137 N HA -0.215 4.525 4.740 0.000 0.000 0.253 137 N C 0.728 176.226 175.510 -0.020 0.000 1.059 137 N CA 1.186 54.222 53.050 -0.023 0.000 0.701 137 N CB -1.268 37.208 38.487 -0.019 0.000 0.899 137 N HN 0.817 nan 8.380 nan 0.000 0.548 138 E N -0.580 119.607 120.200 -0.022 0.000 2.072 138 E HA -0.127 4.223 4.350 0.000 0.000 0.191 138 E C 0.698 177.286 176.600 -0.019 0.000 0.985 138 E CA 1.595 57.983 56.400 -0.019 0.000 0.801 138 E CB 0.315 30.003 29.700 -0.021 0.000 0.750 138 E HN 0.610 nan 8.360 nan 0.000 0.452 139 T N -1.638 112.903 114.554 -0.022 0.000 2.858 139 T HA 0.480 4.830 4.350 0.000 0.000 0.285 139 T C -2.344 172.342 174.700 -0.023 0.000 1.052 139 T CA -1.643 60.445 62.100 -0.020 0.000 1.009 139 T CB 1.390 70.245 68.868 -0.020 0.000 1.241 139 T HN -0.062 nan 8.240 nan 0.000 0.542 140 P HA 0.378 nan 4.420 nan 0.000 0.329 140 P C 0.115 177.397 177.300 -0.030 0.000 1.319 140 P CA -0.252 62.834 63.100 -0.023 0.000 0.742 140 P CB -0.151 31.538 31.700 -0.019 0.000 1.564 141 G N -0.213 108.569 108.800 -0.031 0.000 2.338 141 G HA2 0.559 4.519 3.960 0.000 0.000 0.298 141 G HA3 0.559 4.519 3.960 0.000 0.000 0.298 141 G C 0.038 174.915 174.900 -0.037 0.000 1.140 141 G CA -0.807 44.267 45.100 -0.042 0.000 0.860 141 G HN 0.408 nan 8.290 nan 0.000 0.470 142 I N 0.784 121.324 120.570 -0.051 0.000 2.297 142 I HA 0.455 4.625 4.170 0.000 0.000 0.291 142 I C 0.010 176.087 176.117 -0.066 0.000 1.033 142 I CA -0.828 60.460 61.300 -0.021 0.000 1.253 142 I CB 0.948 38.947 38.000 -0.001 0.000 1.396 142 I HN 0.233 nan 8.210 nan 0.000 0.476 143 R N 5.679 126.177 120.500 -0.004 0.000 2.265 143 R HA 0.529 4.869 4.340 0.000 0.000 0.328 143 R C -1.347 174.963 176.300 0.016 0.000 0.969 143 R CA -0.784 55.271 56.100 -0.076 0.000 0.832 143 R CB 1.118 31.378 30.300 -0.066 0.000 1.139 143 R HN 0.448 nan 8.270 nan 0.000 0.457 144 Y N 1.226 121.134 120.300 -0.654 0.000 2.453 144 Y HA 0.328 4.878 4.550 0.000 0.000 0.326 144 Y C 0.396 175.900 175.900 -0.660 0.000 1.186 144 Y CA -1.250 56.436 58.100 -0.689 0.000 1.200 144 Y CB 1.561 39.528 38.460 -0.821 0.000 1.247 144 Y HN 0.467 nan 8.280 nan 0.000 0.482 145 Q N 0.837 120.536 119.800 -0.167 0.000 2.375 145 Q HA 0.393 4.733 4.340 0.000 0.000 0.271 145 Q C -1.852 174.214 176.000 0.110 0.000 1.074 145 Q CA -0.788 55.016 55.803 0.001 0.000 0.808 145 Q CB 1.634 30.349 28.738 -0.038 0.000 1.327 145 Q HN 0.660 nan 8.270 nan 0.000 0.441 146 Y N 2.190 122.549 120.300 0.099 0.000 2.304 146 Y HA 0.177 4.727 4.550 0.000 0.000 0.327 146 Y C 0.896 176.809 175.900 0.022 0.000 1.209 146 Y CA 0.475 58.636 58.100 0.101 0.000 1.299 146 Y CB 0.998 39.547 38.460 0.149 0.000 1.249 146 Y HN 0.722 nan 8.280 nan 0.000 0.519 147 N N 0.452 119.232 118.700 0.133 0.000 2.503 147 N HA 0.038 4.778 4.740 0.000 0.000 0.210 147 N C -0.044 175.535 175.510 0.115 0.000 1.077 147 N CA 0.561 53.654 53.050 0.072 0.000 0.855 147 N CB 0.399 38.884 38.487 -0.005 0.000 1.323 147 N HN 0.398 nan 8.380 nan 0.000 0.452 148 V N -0.345 119.667 119.914 0.163 0.000 3.463 148 V HA 0.465 4.585 4.120 0.000 0.000 0.302 148 V C 0.572 176.859 176.094 0.322 0.000 1.097 148 V CA -0.957 61.477 62.300 0.223 0.000 1.003 148 V CB 0.523 32.483 31.823 0.228 0.000 1.229 148 V HN -0.061 nan 8.190 nan 0.000 0.444 149 L N 2.264 123.679 121.223 0.320 0.000 2.534 149 L HA 0.287 4.627 4.340 0.000 0.000 0.271 149 L C -2.183 174.887 176.870 0.334 0.000 1.178 149 L CA -1.087 53.910 54.840 0.262 0.000 0.907 149 L CB 0.232 42.413 42.059 0.204 0.000 1.164 149 L HN 0.541 nan 8.230 nan 0.000 0.482 150 P HA 0.097 nan 4.420 nan 0.000 0.276 150 P C -1.205 176.140 177.300 0.075 0.000 1.230 150 P CA -0.492 62.429 63.100 -0.300 0.000 0.776 150 P CB 0.528 31.655 31.700 -0.956 0.000 0.888 151 Q N 1.916 121.900 119.800 0.307 0.000 2.263 151 Q HA 0.408 4.748 4.340 0.000 0.000 0.270 151 Q C 1.081 177.252 176.000 0.285 0.000 1.104 151 Q CA 0.638 56.643 55.803 0.336 0.000 0.909 151 Q CB -0.300 28.664 28.738 0.376 0.000 1.214 151 Q HN 0.822 nan 8.270 nan 0.000 0.400 152 G N 2.456 111.397 108.800 0.235 0.000 2.131 152 G HA2 -0.221 3.739 3.960 0.000 0.000 0.201 152 G HA3 -0.221 3.739 3.960 0.000 0.000 0.201 152 G C -1.040 174.046 174.900 0.309 0.000 1.000 152 G CA -0.497 44.761 45.100 0.263 0.000 0.680 152 G HN 0.637 nan 8.290 nan 0.000 0.514 153 W N 1.945 123.200 121.300 -0.075 0.000 2.361 153 W HA 0.635 5.295 4.660 0.000 0.000 0.314 153 W C 1.024 177.460 176.519 -0.138 0.000 1.041 153 W CA -1.231 56.020 57.345 -0.157 0.000 1.241 153 W CB 1.028 30.264 29.460 -0.374 0.000 1.279 153 W HN 0.031 nan 8.180 nan 0.000 0.436 154 K N 3.267 123.458 120.400 -0.349 0.000 2.184 154 K HA -0.251 4.069 4.320 0.000 0.000 0.210 154 K C 1.589 177.745 176.600 -0.739 0.000 1.048 154 K CA 2.315 58.348 56.287 -0.424 0.000 0.931 154 K CB -0.621 31.745 32.500 -0.223 0.000 0.718 154 K HN 0.838 nan 8.250 nan 0.000 0.465 155 G N 0.166 107.981 108.800 -1.643 0.000 2.404 155 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 155 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 155 G C 1.524 175.743 174.900 -1.135 0.000 1.174 155 G CA 0.979 45.051 45.100 -1.714 0.000 0.780 155 G HN 0.380 nan 8.290 nan 0.000 0.537 156 S N 1.950 117.138 115.700 -0.854 0.000 2.389 156 S HA -0.161 4.309 4.470 0.000 0.000 0.229 156 S C 0.441 174.719 174.600 -0.536 0.000 1.048 156 S CA 1.966 59.804 58.200 -0.604 0.000 1.117 156 S CB -1.246 61.442 63.200 -0.853 0.000 1.020 156 S HN 0.433 nan 8.310 nan 0.000 0.430 157 P HA -0.156 nan 4.420 nan 0.000 0.214 157 P C 1.486 178.741 177.300 -0.077 0.000 1.163 157 P CA 1.886 64.991 63.100 0.009 0.000 0.889 157 P CB -0.293 31.400 31.700 -0.011 0.000 0.790 158 A N 0.473 123.136 122.820 -0.262 0.000 1.881 158 A HA -0.249 4.071 4.320 0.000 0.000 0.219 158 A C 2.439 179.840 177.584 -0.305 0.000 1.215 158 A CA 2.710 54.555 52.037 -0.320 0.000 0.648 158 A CB -1.777 16.916 19.000 -0.512 0.000 0.832 158 A HN 0.198 nan 8.150 nan 0.000 0.455 159 I N -2.578 117.761 120.570 -0.384 0.000 2.113 159 I HA -0.206 3.964 4.170 0.000 0.000 0.238 159 I C 2.347 178.431 176.117 -0.054 0.000 1.070 159 I CA 1.766 62.917 61.300 -0.247 0.000 1.332 159 I CB -0.594 37.267 38.000 -0.231 0.000 1.044 159 I HN 0.352 nan 8.210 nan 0.000 0.402 160 F N 1.843 121.759 119.950 -0.057 0.000 2.287 160 F HA -0.277 4.250 4.527 0.000 0.000 0.301 160 F C 2.628 178.428 175.800 -0.002 0.000 1.069 160 F CA 1.480 59.509 58.000 0.049 0.000 1.372 160 F CB -0.382 38.766 39.000 0.248 0.000 1.056 160 F HN 0.143 nan 8.300 nan 0.000 0.523 161 Q N 0.808 120.629 119.800 0.036 0.000 2.028 161 Q HA -0.380 3.960 4.340 0.000 0.000 0.215 161 Q C 2.401 178.313 176.000 -0.147 0.000 1.041 161 Q CA 3.421 59.196 55.803 -0.047 0.000 0.897 161 Q CB -0.881 27.804 28.738 -0.089 0.000 1.017 161 Q HN 0.577 nan 8.270 nan 0.000 0.418 162 S N -0.057 115.545 115.700 -0.163 0.000 2.381 162 S HA -0.222 4.248 4.470 0.000 0.000 0.230 162 S C 2.201 176.658 174.600 -0.237 0.000 1.052 162 S CA 2.071 60.176 58.200 -0.158 0.000 1.068 162 S CB -0.780 62.349 63.200 -0.118 0.000 0.918 162 S HN 0.396 nan 8.310 nan 0.000 0.448 163 S N 1.839 117.273 115.700 -0.443 0.000 2.356 163 S HA -0.038 4.432 4.470 0.000 0.000 0.223 163 S C 1.886 176.217 174.600 -0.447 0.000 1.032 163 S CA 1.561 59.408 58.200 -0.588 0.000 1.005 163 S CB -0.541 61.923 63.200 -1.225 0.000 0.867 163 S HN 0.520 nan 8.310 nan 0.000 0.449 164 M N 2.262 121.659 119.600 -0.339 0.000 2.149 164 M HA -0.101 4.379 4.480 0.000 0.000 0.261 164 M C 1.840 178.055 176.300 -0.142 0.000 1.064 164 M CA 1.682 56.983 55.300 0.001 0.000 1.102 164 M CB -1.466 31.250 32.600 0.194 0.000 1.369 164 M HN 0.218 nan 8.290 nan 0.000 0.408 165 T N 1.730 116.191 114.554 -0.154 0.000 2.674 165 T HA -0.165 4.185 4.350 0.000 0.000 0.265 165 T C 1.704 176.286 174.700 -0.196 0.000 1.039 165 T CA 1.973 63.985 62.100 -0.146 0.000 1.150 165 T CB -0.469 68.334 68.868 -0.109 0.000 0.864 165 T HN 0.594 nan 8.240 nan 0.000 0.427 166 K N 1.552 121.825 120.400 -0.212 0.000 2.103 166 K HA -0.084 4.236 4.320 0.000 0.000 0.207 166 K C 2.225 178.450 176.600 -0.625 0.000 1.048 166 K CA 1.479 57.629 56.287 -0.228 0.000 0.930 166 K CB -0.728 31.738 32.500 -0.056 0.000 0.716 166 K HN 0.340 nan 8.250 nan 0.000 0.444 167 I N 1.888 121.950 120.570 -0.848 0.000 2.142 167 I HA -0.275 3.895 4.170 0.000 0.000 0.240 167 I C 2.492 178.181 176.117 -0.713 0.000 1.078 167 I CA 1.296 61.819 61.300 -1.296 0.000 1.343 167 I CB -0.293 37.213 38.000 -0.824 0.000 1.046 167 I HN 0.090 nan 8.210 nan 0.000 0.405 168 L N 0.364 121.329 121.223 -0.430 0.000 2.291 168 L HA -0.148 4.192 4.340 0.000 0.000 0.214 168 L C 2.487 179.235 176.870 -0.203 0.000 1.120 168 L CA 0.954 55.620 54.840 -0.290 0.000 0.799 168 L CB -0.877 41.092 42.059 -0.149 0.000 0.925 168 L HN 0.342 nan 8.230 nan 0.000 0.446 169 E N 1.651 121.731 120.200 -0.199 0.000 2.113 169 E HA -0.245 4.105 4.350 0.000 0.000 0.210 169 E C -0.625 175.953 176.600 -0.036 0.000 1.040 169 E CA 2.201 58.542 56.400 -0.098 0.000 0.847 169 E CB -1.224 28.434 29.700 -0.071 0.000 0.755 169 E HN 0.273 nan 8.360 nan 0.000 0.459 170 P HA -0.102 nan 4.420 nan 0.000 0.213 170 P C 1.266 178.609 177.300 0.071 0.000 1.170 170 P CA 1.380 64.551 63.100 0.118 0.000 0.893 170 P CB -0.313 31.593 31.700 0.342 0.000 0.784 171 F N 1.257 121.088 119.950 -0.199 0.000 2.065 171 F HA -0.229 4.298 4.527 0.000 0.000 0.298 171 F C 2.234 177.969 175.800 -0.107 0.000 1.112 171 F CA 1.785 59.679 58.000 -0.177 0.000 1.212 171 F CB -0.763 38.047 39.000 -0.317 0.000 0.975 171 F HN -0.250 nan 8.300 nan 0.000 0.476 172 K N 0.273 120.561 120.400 -0.186 0.000 2.057 172 K HA -0.192 4.128 4.320 0.000 0.000 0.207 172 K C 2.436 178.915 176.600 -0.202 0.000 1.049 172 K CA 2.088 58.223 56.287 -0.254 0.000 0.931 172 K CB -0.289 32.139 32.500 -0.120 0.000 0.714 172 K HN 0.271 nan 8.250 nan 0.000 0.440 173 K N 0.819 121.151 120.400 -0.114 0.000 2.026 173 K HA -0.173 4.147 4.320 0.000 0.000 0.208 173 K C 2.041 178.591 176.600 -0.084 0.000 1.048 173 K CA 1.635 57.880 56.287 -0.071 0.000 0.929 173 K CB -0.800 31.688 32.500 -0.019 0.000 0.713 173 K HN 0.205 nan 8.250 nan 0.000 0.439 174 Q N 0.900 120.646 119.800 -0.090 0.000 1.985 174 Q HA -0.122 4.218 4.340 0.000 0.000 0.207 174 Q C 0.376 176.293 176.000 -0.139 0.000 0.996 174 Q CA 1.820 57.575 55.803 -0.080 0.000 0.851 174 Q CB -0.203 28.517 28.738 -0.029 0.000 0.921 174 Q HN 0.960 nan 8.270 nan 0.000 0.418 175 N N 0.051 118.586 118.700 -0.276 0.000 2.976 175 N HA 0.194 4.934 4.740 0.000 0.000 0.255 175 N C -2.381 172.968 175.510 -0.268 0.000 1.312 175 N CA -1.303 51.593 53.050 -0.257 0.000 0.897 175 N CB 1.335 39.656 38.487 -0.276 0.000 1.184 175 N HN -0.019 nan 8.380 nan 0.000 0.497 176 P HA -0.180 nan 4.420 nan 0.000 0.226 176 P C 0.416 177.652 177.300 -0.107 0.000 1.146 176 P CA 1.133 64.153 63.100 -0.133 0.000 0.773 176 P CB 0.162 31.811 31.700 -0.085 0.000 0.772 177 D N -0.187 120.151 120.400 -0.103 0.000 2.265 177 D HA -0.125 4.515 4.640 0.000 0.000 0.208 177 D C 0.975 177.237 176.300 -0.064 0.000 0.977 177 D CA 0.627 54.585 54.000 -0.069 0.000 0.871 177 D CB -0.968 39.797 40.800 -0.057 0.000 0.925 177 D HN 0.257 nan 8.370 nan 0.000 0.485 178 I N 1.156 121.664 120.570 -0.104 0.000 2.396 178 I HA 0.175 4.345 4.170 0.000 0.000 0.292 178 I C -0.172 175.918 176.117 -0.045 0.000 0.999 178 I CA -1.185 60.073 61.300 -0.069 0.000 1.310 178 I CB 1.747 39.676 38.000 -0.119 0.000 1.404 178 I HN -0.125 nan 8.210 nan 0.000 0.496 179 V N 5.704 125.620 119.914 0.003 0.000 2.384 179 V HA 0.554 4.674 4.120 0.000 0.000 0.287 179 V C -0.252 175.877 176.094 0.059 0.000 1.020 179 V CA -0.572 61.737 62.300 0.014 0.000 0.850 179 V CB 1.258 33.083 31.823 0.002 0.000 0.987 179 V HN 0.451 nan 8.190 nan 0.000 0.436 180 I N 5.357 125.965 120.570 0.064 0.000 2.404 180 I HA 0.478 4.648 4.170 0.000 0.000 0.293 180 I C -1.083 175.116 176.117 0.137 0.000 0.992 180 I CA -0.598 60.767 61.300 0.107 0.000 1.149 180 I CB 1.986 40.035 38.000 0.081 0.000 1.315 180 I HN 0.769 nan 8.210 nan 0.000 0.446 181 Y N 5.818 126.155 120.300 0.063 0.000 2.429 181 Y HA 0.360 4.910 4.550 0.000 0.000 0.342 181 Y C -0.491 175.512 175.900 0.173 0.000 1.004 181 Y CA -0.474 57.662 58.100 0.061 0.000 1.075 181 Y CB 1.658 40.111 38.460 -0.011 0.000 1.214 181 Y HN 0.485 nan 8.280 nan 0.000 0.455 182 Q N 4.925 124.420 119.800 -0.509 0.000 2.333 182 Q HA 0.271 4.611 4.340 0.000 0.000 0.265 182 Q C -2.217 173.640 176.000 -0.237 0.000 0.989 182 Q CA -0.869 54.789 55.803 -0.240 0.000 0.842 182 Q CB 1.391 30.024 28.738 -0.175 0.000 1.262 182 Q HN 0.761 nan 8.270 nan 0.000 0.451 183 Y N 6.453 126.795 120.300 0.070 0.000 2.333 183 Y HA 0.192 4.742 4.550 0.000 0.000 0.324 183 Y C 0.385 176.462 175.900 0.295 0.000 1.033 183 Y CA -0.431 57.816 58.100 0.245 0.000 1.224 183 Y CB 0.485 39.297 38.460 0.587 0.000 1.120 183 Y HN 0.894 nan 8.280 nan 0.000 0.457 184 M N 1.542 120.963 119.600 -0.299 0.000 7.319 184 M HA -0.410 4.070 4.480 0.000 0.000 0.282 184 M C 0.030 176.404 176.300 0.123 0.000 0.480 184 M CA 2.545 57.755 55.300 -0.150 0.000 1.311 184 M CB -1.240 31.200 32.600 -0.267 0.000 0.421 184 M HN 0.576 nan 8.290 nan 0.000 0.418 185 D N 0.432 120.917 120.400 0.141 0.000 2.433 185 D HA 0.260 4.900 4.640 0.000 0.000 0.211 185 D C -0.460 175.857 176.300 0.027 0.000 1.114 185 D CA 0.256 54.324 54.000 0.113 0.000 0.837 185 D CB 0.335 41.210 40.800 0.126 0.000 0.984 185 D HN 0.345 nan 8.370 nan 0.000 0.505 186 D N 0.302 120.763 120.400 0.103 0.000 2.269 186 D HA 0.377 5.017 4.640 0.000 0.000 0.244 186 D C -0.625 175.658 176.300 -0.028 0.000 0.992 186 D CA -0.518 53.485 54.000 0.006 0.000 0.894 186 D CB 2.194 43.021 40.800 0.046 0.000 1.248 186 D HN -0.173 nan 8.370 nan 0.000 0.468 187 L N 2.233 123.360 121.223 -0.160 0.000 2.319 187 L HA 0.312 4.652 4.340 0.000 0.000 0.281 187 L C -1.414 175.359 176.870 -0.163 0.000 1.005 187 L CA -0.634 54.153 54.840 -0.088 0.000 0.828 187 L CB 0.719 42.723 42.059 -0.090 0.000 1.227 187 L HN 0.274 nan 8.230 nan 0.000 0.415 188 Y N 4.228 124.638 120.300 0.182 0.000 2.404 188 Y HA 0.466 5.016 4.550 0.000 0.000 0.344 188 Y C 0.054 176.036 175.900 0.137 0.000 0.970 188 Y CA -0.650 57.560 58.100 0.182 0.000 1.180 188 Y CB 1.103 39.708 38.460 0.241 0.000 1.138 188 Y HN 0.295 nan 8.280 nan 0.000 0.510 189 V N 2.059 122.093 119.914 0.201 0.000 2.334 189 V HA 0.838 4.958 4.120 0.000 0.000 0.281 189 V C 0.350 176.601 176.094 0.262 0.000 1.016 189 V CA -0.837 61.577 62.300 0.190 0.000 0.832 189 V CB 0.933 32.831 31.823 0.126 0.000 0.999 189 V HN 0.828 nan 8.190 nan 0.000 0.439 190 G N 2.792 111.715 108.800 0.205 0.000 2.432 190 G HA2 0.784 4.744 3.960 0.000 0.000 0.331 190 G HA3 0.784 4.744 3.960 0.000 0.000 0.331 190 G C -0.517 174.489 174.900 0.176 0.000 1.170 190 G CA -0.203 45.003 45.100 0.177 0.000 0.943 190 G HN 1.269 nan 8.290 nan 0.000 0.483 191 S N -0.501 115.293 115.700 0.157 0.000 2.547 191 S HA 0.392 4.862 4.470 0.000 0.000 0.270 191 S C -0.975 173.655 174.600 0.049 0.000 1.150 191 S CA -0.800 57.484 58.200 0.140 0.000 0.850 191 S CB 2.221 65.594 63.200 0.289 0.000 1.118 191 S HN 0.401 nan 8.310 nan 0.000 0.461 192 D N 1.733 122.151 120.400 0.030 0.000 2.460 192 D HA 0.270 4.910 4.640 0.000 0.000 0.229 192 D C 0.479 176.790 176.300 0.018 0.000 1.170 192 D CA 0.078 54.079 54.000 0.001 0.000 0.827 192 D CB 0.085 40.879 40.800 -0.010 0.000 0.973 192 D HN 0.449 nan 8.370 nan 0.000 0.496 193 L N -0.076 121.182 121.223 0.057 0.000 2.543 193 L HA 0.234 4.574 4.340 0.000 0.000 0.231 193 L C 1.087 177.990 176.870 0.056 0.000 1.194 193 L CA -0.668 54.212 54.840 0.066 0.000 0.823 193 L CB 0.414 42.539 42.059 0.110 0.000 1.374 193 L HN -0.104 nan 8.230 nan 0.000 0.507 194 E N 0.321 120.556 120.200 0.059 0.000 2.366 194 E HA 0.007 4.357 4.350 0.000 0.000 0.266 194 E C 0.759 177.410 176.600 0.084 0.000 1.051 194 E CA -0.363 56.065 56.400 0.047 0.000 0.884 194 E CB 1.375 31.097 29.700 0.036 0.000 1.006 194 E HN 0.476 nan 8.360 nan 0.000 0.417 195 I N 4.739 125.346 120.570 0.062 0.000 2.143 195 I HA -0.253 3.917 4.170 0.000 0.000 0.245 195 I C 1.891 178.097 176.117 0.148 0.000 1.068 195 I CA 2.534 63.894 61.300 0.099 0.000 1.326 195 I CB -0.766 37.272 38.000 0.063 0.000 1.028 195 I HN 0.739 nan 8.210 nan 0.000 0.412 196 G N -1.168 107.696 108.800 0.107 0.000 2.418 196 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 196 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 196 G C 1.543 176.506 174.900 0.105 0.000 1.158 196 G CA 0.931 46.094 45.100 0.105 0.000 0.771 196 G HN 0.482 nan 8.290 nan 0.000 0.545 197 Q N 0.040 119.900 119.800 0.100 0.000 2.084 197 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 197 Q C 2.142 178.214 176.000 0.120 0.000 0.978 197 Q CA 2.145 58.004 55.803 0.092 0.000 0.844 197 Q CB -0.604 28.180 28.738 0.078 0.000 0.898 197 Q HN 0.710 nan 8.270 nan 0.000 0.426 198 H N -0.389 118.718 119.070 0.060 0.000 2.293 198 H HA -0.046 4.510 4.556 0.000 0.000 0.300 198 H C 1.937 177.313 175.328 0.080 0.000 1.082 198 H CA 2.169 58.260 56.048 0.071 0.000 1.308 198 H CB 0.089 29.894 29.762 0.071 0.000 1.375 198 H HN 0.179 nan 8.280 nan 0.000 0.495 199 R N -0.586 120.023 120.500 0.181 0.000 2.112 199 R HA -0.154 4.186 4.340 0.000 0.000 0.242 199 R C 2.567 178.877 176.300 0.015 0.000 1.137 199 R CA 2.229 58.392 56.100 0.105 0.000 0.944 199 R CB -0.801 29.590 30.300 0.152 0.000 0.857 199 R HN 0.333 nan 8.270 nan 0.000 0.435 200 T N 0.602 115.176 114.554 0.032 0.000 2.684 200 T HA -0.193 4.157 4.350 0.000 0.000 0.267 200 T C 1.703 176.407 174.700 0.007 0.000 1.036 200 T CA 1.674 63.785 62.100 0.018 0.000 1.148 200 T CB -0.178 68.710 68.868 0.033 0.000 0.863 200 T HN 0.076 nan 8.240 nan 0.000 0.436 201 K N 0.939 121.344 120.400 0.009 0.000 2.044 201 K HA -0.056 4.264 4.320 0.000 0.000 0.210 201 K C 2.009 178.616 176.600 0.011 0.000 1.049 201 K CA 1.126 57.447 56.287 0.057 0.000 0.927 201 K CB -0.720 31.806 32.500 0.044 0.000 0.713 201 K HN 0.184 nan 8.250 nan 0.000 0.443 202 I N 1.653 122.147 120.570 -0.127 0.000 2.091 202 I HA -0.267 3.903 4.170 0.000 0.000 0.239 202 I C 2.078 178.111 176.117 -0.139 0.000 1.061 202 I CA 1.549 62.754 61.300 -0.159 0.000 1.317 202 I CB -1.185 36.712 38.000 -0.172 0.000 1.031 202 I HN 0.331 nan 8.210 nan 0.000 0.401 203 E N 0.641 120.789 120.200 -0.086 0.000 2.114 203 E HA -0.257 4.093 4.350 0.000 0.000 0.199 203 E C 2.037 178.580 176.600 -0.096 0.000 1.008 203 E CA 1.377 57.732 56.400 -0.074 0.000 0.810 203 E CB -0.193 29.484 29.700 -0.040 0.000 0.739 203 E HN 0.599 nan 8.360 nan 0.000 0.456 204 E N 0.593 120.743 120.200 -0.084 0.000 2.023 204 E HA -0.211 4.139 4.350 0.000 0.000 0.196 204 E C 2.315 178.753 176.600 -0.270 0.000 1.003 204 E CA 1.325 57.676 56.400 -0.082 0.000 0.809 204 E CB -0.339 29.392 29.700 0.051 0.000 0.755 204 E HN 0.151 nan 8.360 nan 0.000 0.449 205 L N 1.088 121.917 121.223 -0.658 0.000 2.081 205 L HA -0.207 4.133 4.340 0.000 0.000 0.212 205 L C 2.306 178.913 176.870 -0.438 0.000 1.080 205 L CA 1.826 56.020 54.840 -1.077 0.000 0.754 205 L CB -0.261 40.921 42.059 -1.461 0.000 0.893 205 L HN -0.056 nan 8.230 nan 0.000 0.433 206 R N -1.177 119.158 120.500 -0.274 0.000 2.115 206 R HA -0.138 4.202 4.340 0.000 0.000 0.230 206 R C 2.302 178.544 176.300 -0.096 0.000 1.111 206 R CA 1.305 57.311 56.100 -0.156 0.000 0.976 206 R CB -0.116 30.115 30.300 -0.115 0.000 0.870 206 R HN 0.521 nan 8.270 nan 0.000 0.445 207 Q N -0.394 119.356 119.800 -0.084 0.000 2.046 207 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 207 Q C 2.020 178.019 176.000 -0.003 0.000 0.975 207 Q CA 1.393 57.174 55.803 -0.036 0.000 0.836 207 Q CB -0.676 28.047 28.738 -0.026 0.000 0.896 207 Q HN 0.516 nan 8.270 nan 0.000 0.428 208 H N 1.037 120.048 119.070 -0.098 0.000 2.319 208 H HA -0.094 4.462 4.556 0.000 0.000 0.297 208 H C 2.006 177.335 175.328 0.001 0.000 1.097 208 H CA 1.331 57.358 56.048 -0.036 0.000 1.285 208 H CB -0.245 29.459 29.762 -0.097 0.000 1.368 208 H HN 0.168 nan 8.280 nan 0.000 0.495 209 L N 0.132 121.458 121.223 0.171 0.000 2.349 209 L HA -0.208 4.132 4.340 0.000 0.000 0.220 209 L C 2.415 179.327 176.870 0.070 0.000 1.130 209 L CA 0.181 55.087 54.840 0.110 0.000 0.791 209 L CB -0.250 41.794 42.059 -0.024 0.000 0.918 209 L HN 0.221 nan 8.230 nan 0.000 0.444 210 L N -0.064 121.179 121.223 0.032 0.000 2.022 210 L HA -0.135 4.205 4.340 0.000 0.000 0.204 210 L C 2.763 179.650 176.870 0.028 0.000 1.076 210 L CA 1.758 56.608 54.840 0.017 0.000 0.749 210 L CB -1.272 40.783 42.059 -0.007 0.000 0.903 210 L HN 0.321 nan 8.230 nan 0.000 0.439 211 R N -1.529 118.966 120.500 -0.007 0.000 2.139 211 R HA -0.205 4.135 4.340 0.000 0.000 0.243 211 R C 0.679 176.989 176.300 0.016 0.000 1.145 211 R CA 0.889 56.969 56.100 -0.034 0.000 0.976 211 R CB -0.608 29.634 30.300 -0.098 0.000 0.866 211 R HN 0.244 nan 8.270 nan 0.000 0.449 212 W N 1.648 122.870 121.300 -0.130 0.000 2.469 212 W HA 0.401 5.061 4.660 0.000 0.000 0.320 212 W C 0.186 176.713 176.519 0.013 0.000 1.086 212 W CA -0.415 56.897 57.345 -0.055 0.000 1.211 212 W CB 1.243 30.686 29.460 -0.029 0.000 1.298 212 W HN 0.428 nan 8.180 nan 0.000 0.525 213 G N 5.777 114.929 108.800 0.588 0.000 2.449 213 G HA2 -0.322 3.638 3.960 0.000 0.000 0.304 213 G HA3 -0.322 3.638 3.960 0.000 0.000 0.304 213 G C 0.705 175.731 174.900 0.211 0.000 0.962 213 G CA 0.431 45.772 45.100 0.402 0.000 0.943 213 G HN 0.805 nan 8.290 nan 0.000 0.514 214 L N -1.282 120.027 121.223 0.143 0.000 4.191 214 L HA -0.196 4.144 4.340 0.000 0.000 0.480 214 L C 1.027 177.920 176.870 0.038 0.000 1.095 214 L CA 1.056 55.941 54.840 0.076 0.000 0.747 214 L CB -1.595 40.504 42.059 0.067 0.000 1.700 214 L HN 0.364 nan 8.230 nan 0.000 0.835 215 T N 0.397 114.971 114.554 0.034 0.000 2.848 215 T HA 0.186 4.536 4.350 0.000 0.000 0.283 215 T C 0.759 175.420 174.700 -0.067 0.000 0.919 215 T CA -0.043 62.027 62.100 -0.049 0.000 1.071 215 T CB 0.086 68.921 68.868 -0.055 0.000 0.912 215 T HN 0.233 nan 8.240 nan 0.000 0.570 216 T N 6.798 121.302 114.554 -0.083 0.000 2.728 216 T HA 0.440 4.790 4.350 0.000 0.000 0.296 216 T C -2.415 172.225 174.700 -0.099 0.000 0.940 216 T CA -1.480 60.578 62.100 -0.070 0.000 1.013 216 T CB 0.991 69.834 68.868 -0.042 0.000 0.912 216 T HN 0.281 nan 8.240 nan 0.000 0.484 217 P HA 0.456 nan 4.420 nan 0.000 0.299 217 P C -0.748 176.509 177.300 -0.072 0.000 1.323 217 P CA -0.856 62.185 63.100 -0.098 0.000 0.896 217 P CB 0.865 32.503 31.700 -0.103 0.000 1.081 218 D N 1.650 122.006 120.400 -0.073 0.000 2.601 218 D HA 0.011 4.651 4.640 0.000 0.000 0.229 218 D C -0.144 176.131 176.300 -0.042 0.000 1.140 218 D CA 1.215 55.181 54.000 -0.056 0.000 0.862 218 D CB 0.207 40.967 40.800 -0.067 0.000 1.192 218 D HN 0.089 nan 8.370 nan 0.000 0.480 219 K N 2.815 123.200 120.400 -0.026 0.000 2.293 219 K HA 0.272 4.592 4.320 0.000 0.000 0.267 219 K C 0.134 176.744 176.600 0.017 0.000 1.010 219 K CA -0.874 55.407 56.287 -0.011 0.000 0.875 219 K CB 0.998 33.490 32.500 -0.012 0.000 1.106 219 K HN 0.082 nan 8.250 nan 0.000 0.450 220 K N 1.571 121.996 120.400 0.042 0.000 2.285 220 K HA -0.017 4.303 4.320 0.000 0.000 0.255 220 K C -0.180 176.498 176.600 0.130 0.000 1.000 220 K CA 0.129 56.486 56.287 0.117 0.000 0.887 220 K CB 0.282 32.903 32.500 0.201 0.000 0.997 220 K HN 0.712 nan 8.250 nan 0.000 0.510 221 H N 1.694 120.799 119.070 0.058 0.000 2.727 221 H HA 0.230 4.786 4.556 0.000 0.000 0.330 221 H C -0.980 174.315 175.328 -0.055 0.000 0.986 221 H CA -0.543 55.497 56.048 -0.013 0.000 1.251 221 H CB 1.137 30.900 29.762 0.001 0.000 1.493 221 H HN 0.343 nan 8.280 nan 0.000 0.515 222 Q N 2.985 122.469 119.800 -0.525 0.000 2.215 222 Q HA 0.465 4.805 4.340 0.000 0.000 0.256 222 Q C -0.718 174.917 176.000 -0.609 0.000 0.972 222 Q CA -0.461 54.908 55.803 -0.723 0.000 0.889 222 Q CB 2.178 30.254 28.738 -1.104 0.000 1.281 222 Q HN 0.658 nan 8.270 nan 0.000 0.456 223 K N -0.594 119.647 120.400 -0.266 0.000 2.544 223 K HA 0.255 4.575 4.320 0.000 0.000 0.282 223 K C -0.508 176.223 176.600 0.218 0.000 1.020 223 K CA -0.349 55.900 56.287 -0.064 0.000 0.830 223 K CB 1.174 33.629 32.500 -0.076 0.000 1.521 223 K HN 0.444 nan 8.250 nan 0.000 0.376 224 E N 0.329 120.573 120.200 0.073 0.000 2.068 224 E HA 0.309 4.659 4.350 0.000 0.000 0.201 224 E C -1.564 174.514 176.600 -0.870 0.000 0.947 224 E CA 0.177 56.592 56.400 0.025 0.000 0.909 224 E CB -0.584 29.209 29.700 0.155 0.000 1.015 224 E HN 0.367 nan 8.360 nan 0.000 0.484 225 P HA -0.226 nan 4.420 nan 0.000 0.247 225 P C -2.191 174.671 177.300 -0.730 0.000 0.823 225 P CA 2.288 65.128 63.100 -0.433 0.000 1.117 225 P CB -1.068 30.507 31.700 -0.210 0.000 0.754 226 P HA 0.203 nan 4.420 nan 0.000 0.284 226 P C -0.796 176.316 177.300 -0.314 0.000 1.432 226 P CA -0.379 62.516 63.100 -0.343 0.000 0.929 226 P CB -0.363 31.265 31.700 -0.119 0.000 1.158 227 F N 2.801 122.719 119.950 -0.053 0.000 2.573 227 F HA -0.000 4.527 4.527 0.000 0.000 0.345 227 F C 1.849 177.463 175.800 -0.310 0.000 1.273 227 F CA 0.101 57.985 58.000 -0.193 0.000 1.190 227 F CB -0.974 37.807 39.000 -0.365 0.000 1.654 227 F HN 0.182 nan 8.300 nan 0.000 0.682 228 L N 1.968 123.170 121.223 -0.034 0.000 2.046 228 L HA -0.233 4.107 4.340 0.000 0.000 0.208 228 L C 2.618 179.294 176.870 -0.322 0.000 1.077 228 L CA 1.378 56.203 54.840 -0.025 0.000 0.747 228 L CB -0.649 41.506 42.059 0.160 0.000 0.896 228 L HN 0.730 nan 8.230 nan 0.000 0.432 229 W N -1.324 119.555 121.300 -0.702 0.000 2.341 229 W HA -0.241 4.419 4.660 0.000 0.000 0.283 229 W C 1.833 178.042 176.519 -0.516 0.000 1.215 229 W CA 0.750 57.320 57.345 -1.293 0.000 1.211 229 W CB -1.020 28.002 29.460 -0.730 0.000 1.131 229 W HN 0.187 nan 8.180 nan 0.000 0.552 230 M N 1.200 120.277 119.600 -0.872 0.000 2.358 230 M HA 0.003 4.484 4.480 0.000 0.000 0.264 230 M C 2.204 178.399 176.300 -0.175 0.000 1.064 230 M CA 1.816 56.705 55.300 -0.685 0.000 1.093 230 M CB -1.623 30.503 32.600 -0.789 0.000 1.401 230 M HN 0.234 nan 8.290 nan 0.000 0.440 231 G N -2.256 106.501 108.800 -0.073 0.000 3.020 231 G HA2 -0.055 3.905 3.960 0.000 0.000 0.217 231 G HA3 -0.055 3.905 3.960 0.000 0.000 0.217 231 G C 1.033 176.063 174.900 0.217 0.000 1.144 231 G CA -0.191 44.975 45.100 0.111 0.000 0.760 231 G HN 0.212 nan 8.290 nan 0.000 0.548 232 Y N 2.112 122.453 120.300 0.069 0.000 2.193 232 Y HA -0.081 4.469 4.550 0.000 0.000 0.285 232 Y C 1.440 177.348 175.900 0.013 0.000 1.166 232 Y CA -0.024 58.120 58.100 0.072 0.000 1.181 232 Y CB -0.475 38.067 38.460 0.136 0.000 0.976 232 Y HN 0.253 nan 8.280 nan 0.000 0.520 233 E N 0.869 121.159 120.200 0.150 0.000 2.442 233 E HA 0.036 4.386 4.350 0.000 0.000 0.262 233 E C -0.515 175.874 176.600 -0.352 0.000 1.004 233 E CA -0.249 56.122 56.400 -0.049 0.000 0.928 233 E CB 0.975 30.661 29.700 -0.023 0.000 0.937 233 E HN 0.033 nan 8.360 nan 0.000 0.446 234 L N 3.907 124.948 121.223 -0.303 0.000 2.283 234 L HA 0.170 4.510 4.340 0.000 0.000 0.281 234 L C -1.011 175.605 176.870 -0.424 0.000 1.033 234 L CA -0.630 54.023 54.840 -0.311 0.000 0.848 234 L CB -0.058 41.970 42.059 -0.052 0.000 1.226 234 L HN 0.402 nan 8.230 nan 0.000 0.429 235 H N 4.976 123.965 119.070 -0.136 0.000 2.690 235 H HA 0.413 4.969 4.556 0.000 0.000 0.289 235 H C -1.958 173.115 175.328 -0.425 0.000 1.089 235 H CA -2.123 53.788 56.048 -0.229 0.000 1.299 235 H CB 0.413 30.101 29.762 -0.123 0.000 1.405 235 H HN 0.390 nan 8.280 nan 0.000 0.463 236 P HA 0.056 nan 4.420 nan 0.000 0.268 236 P C 0.260 177.324 177.300 -0.394 0.000 1.329 236 P CA 0.109 62.524 63.100 -1.142 0.000 0.899 236 P CB 0.772 31.468 31.700 -1.673 0.000 1.378 237 D N 0.859 121.140 120.400 -0.198 0.000 2.224 237 D HA -0.081 4.559 4.640 0.000 0.000 0.205 237 D C 1.119 177.419 176.300 0.001 0.000 0.965 237 D CA 1.085 55.037 54.000 -0.080 0.000 0.852 237 D CB 0.081 40.842 40.800 -0.066 0.000 0.947 237 D HN 0.156 nan 8.370 nan 0.000 0.494 238 K N -0.201 120.222 120.400 0.039 0.000 3.010 238 K HA 0.047 4.367 4.320 0.000 0.000 0.211 238 K C -0.734 176.010 176.600 0.241 0.000 1.146 238 K CA -0.622 55.729 56.287 0.106 0.000 1.070 238 K CB 0.083 32.625 32.500 0.071 0.000 0.908 238 K HN -0.116 nan 8.250 nan 0.000 0.463 239 W N 1.826 123.152 121.300 0.043 0.000 2.446 239 W HA 0.153 4.813 4.660 0.000 0.000 0.316 239 W C 0.568 177.123 176.519 0.060 0.000 1.376 239 W CA -0.525 56.853 57.345 0.056 0.000 1.300 239 W CB -0.186 29.294 29.460 0.033 0.000 1.351 239 W HN 0.418 nan 8.180 nan 0.000 0.530 240 T N 2.857 117.542 114.554 0.219 0.000 2.419 240 T HA 0.257 4.607 4.350 0.000 0.000 0.229 240 T C 0.173 174.908 174.700 0.057 0.000 1.095 240 T CA 0.630 62.794 62.100 0.107 0.000 1.402 240 T CB -0.616 68.302 68.868 0.083 0.000 1.078 240 T HN 0.680 nan 8.240 nan 0.000 0.485 241 V N 2.838 122.788 119.914 0.060 0.000 2.339 241 V HA 0.731 4.851 4.120 0.000 0.000 0.261 241 V C 0.739 176.830 176.094 -0.005 0.000 1.058 241 V CA -0.369 61.952 62.300 0.034 0.000 0.897 241 V CB -0.445 31.408 31.823 0.050 0.000 1.052 241 V HN 1.315 nan 8.190 nan 0.000 0.480 242 Q N 4.085 123.858 119.800 -0.044 0.000 2.304 242 Q HA 0.504 4.844 4.340 0.000 0.000 0.301 242 Q C -0.805 175.157 176.000 -0.063 0.000 1.063 242 Q CA -0.035 55.717 55.803 -0.085 0.000 0.947 242 Q CB -0.475 28.178 28.738 -0.141 0.000 1.201 242 Q HN 2.056 nan 8.270 nan 0.000 0.389 243 P HA 0.600 nan 4.420 nan 0.000 0.536 243 P C -0.497 176.738 177.300 -0.108 0.000 0.794 243 P CA 0.576 63.631 63.100 -0.075 0.000 2.438 243 P CB -0.893 30.787 31.700 -0.033 0.000 1.313 244 I N -0.787 119.674 120.570 -0.182 0.000 2.976 244 I HA 0.809 4.979 4.170 0.000 0.000 0.328 244 I C 0.204 176.079 176.117 -0.403 0.000 1.396 244 I CA -0.379 60.801 61.300 -0.199 0.000 0.869 244 I CB 0.708 38.639 38.000 -0.115 0.000 2.156 244 I HN 0.476 nan 8.210 nan 0.000 0.595 245 V N 1.779 121.439 119.914 -0.424 0.000 2.327 245 V HA 0.930 5.050 4.120 0.000 0.000 0.272 245 V C -0.383 175.440 176.094 -0.451 0.000 1.019 245 V CA -0.090 61.785 62.300 -0.709 0.000 0.814 245 V CB 0.806 32.171 31.823 -0.763 0.000 1.040 245 V HN 1.892 nan 8.190 nan 0.000 0.440 246 L N 2.937 123.986 121.223 -0.289 0.000 2.397 246 L HA 1.184 5.524 4.340 0.000 0.000 0.251 246 L C -2.502 174.416 176.870 0.081 0.000 1.064 246 L CA -0.944 53.868 54.840 -0.046 0.000 0.859 246 L CB 1.220 43.265 42.059 -0.023 0.000 1.468 246 L HN 1.232 nan 8.230 nan 0.000 0.411 247 P HA 1.006 nan 4.420 nan 0.000 0.366 247 P C -1.290 176.062 177.300 0.087 0.000 1.598 247 P CA 0.696 63.883 63.100 0.144 0.000 1.441 247 P CB 1.975 33.801 31.700 0.209 0.000 2.406 248 E N -0.807 119.435 120.200 0.069 0.000 2.378 248 E HA 0.910 5.260 4.350 0.000 0.000 0.283 248 E C -0.495 176.127 176.600 0.037 0.000 0.979 248 E CA 0.382 56.809 56.400 0.045 0.000 0.795 248 E CB 0.952 30.673 29.700 0.034 0.000 1.221 248 E HN 1.372 nan 8.360 nan 0.000 0.428 249 K N -1.282 119.135 120.400 0.027 0.000 2.756 249 K HA 0.886 5.206 4.320 0.000 0.000 0.286 249 K C 0.398 177.008 176.600 0.015 0.000 1.029 249 K CA 1.251 57.550 56.287 0.021 0.000 0.791 249 K CB -0.183 32.330 32.500 0.022 0.000 1.481 249 K HN 1.401 nan 8.250 nan 0.000 0.360 250 D N -0.572 119.835 120.400 0.012 0.000 2.838 250 D HA 0.582 5.222 4.640 0.000 0.000 0.245 250 D C 1.266 177.571 176.300 0.007 0.000 1.424 250 D CA 1.032 55.037 54.000 0.008 0.000 1.214 250 D CB -0.496 40.308 40.800 0.006 0.000 0.937 250 D HN 1.628 nan 8.370 nan 0.000 0.232 251 S N -0.876 114.827 115.700 0.006 0.000 2.423 251 S HA 0.495 4.965 4.470 0.000 0.000 0.302 251 S C -0.050 174.553 174.600 0.006 0.000 1.143 251 S CA 0.190 58.393 58.200 0.005 0.000 1.080 251 S CB -1.623 61.579 63.200 0.003 0.000 1.081 251 S HN 1.102 nan 8.310 nan 0.000 0.522 252 W N 2.804 124.108 121.300 0.007 0.000 2.417 252 W HA 0.645 5.305 4.660 0.000 0.000 0.317 252 W C 0.683 177.205 176.519 0.005 0.000 1.121 252 W CA -0.553 56.797 57.345 0.008 0.000 1.208 252 W CB -0.364 29.102 29.460 0.011 0.000 1.253 252 W HN 0.959 nan 8.180 nan 0.000 0.533 253 T N -0.243 114.314 114.554 0.005 0.000 2.788 253 T HA 0.289 4.639 4.350 0.000 0.000 0.280 253 T C 1.148 175.849 174.700 0.002 0.000 0.984 253 T CA 0.279 62.381 62.100 0.002 0.000 0.972 253 T CB 0.763 69.632 68.868 0.001 0.000 1.039 253 T HN 0.914 nan 8.240 nan 0.000 0.530 254 V N 1.565 121.479 119.914 0.000 0.000 2.233 254 V HA -0.242 3.878 4.120 0.000 0.000 0.247 254 V C 2.891 178.985 176.094 -0.001 0.000 1.050 254 V CA 2.436 64.736 62.300 -0.001 0.000 1.010 254 V CB -1.281 30.541 31.823 -0.002 0.000 0.637 254 V HN 1.037 nan 8.190 nan 0.000 0.444 255 N N -0.233 118.466 118.700 -0.001 0.000 2.073 255 N HA -0.305 4.435 4.740 0.000 0.000 0.199 255 N C 1.484 176.995 175.510 0.002 0.000 1.023 255 N CA 2.316 55.365 53.050 -0.001 0.000 0.880 255 N CB -0.126 38.360 38.487 -0.002 0.000 1.052 255 N HN 0.555 nan 8.380 nan 0.000 0.449 256 D N 0.739 121.142 120.400 0.005 0.000 2.088 256 D HA -0.163 4.477 4.640 0.000 0.000 0.191 256 D C 2.027 178.333 176.300 0.011 0.000 0.992 256 D CA 1.596 55.603 54.000 0.012 0.000 0.831 256 D CB -0.519 40.290 40.800 0.014 0.000 0.973 256 D HN 0.602 nan 8.370 nan 0.000 0.447 257 I N -1.005 119.569 120.570 0.007 0.000 2.264 257 I HA -0.293 3.877 4.170 0.000 0.000 0.248 257 I C 2.288 178.405 176.117 -0.001 0.000 1.111 257 I CA 1.463 62.766 61.300 0.004 0.000 1.382 257 I CB -0.439 37.563 38.000 0.002 0.000 1.060 257 I HN -0.026 nan 8.210 nan 0.000 0.418 258 Q N 1.551 121.349 119.800 -0.002 0.000 2.020 258 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 258 Q C 2.380 178.374 176.000 -0.010 0.000 0.982 258 Q CA 2.042 57.841 55.803 -0.007 0.000 0.838 258 Q CB -0.042 28.692 28.738 -0.007 0.000 0.899 258 Q HN 0.519 nan 8.270 nan 0.000 0.423 259 K N 0.184 120.580 120.400 -0.007 0.000 2.032 259 K HA -0.172 4.148 4.320 0.000 0.000 0.209 259 K C 2.125 178.714 176.600 -0.018 0.000 1.048 259 K CA 1.228 57.510 56.287 -0.010 0.000 0.927 259 K CB -0.275 32.228 32.500 0.005 0.000 0.712 259 K HN 0.264 nan 8.250 nan 0.000 0.441 260 L N 0.391 121.609 121.223 -0.008 0.000 1.990 260 L HA -0.222 4.118 4.340 0.000 0.000 0.213 260 L C 2.259 179.105 176.870 -0.039 0.000 1.072 260 L CA 1.511 56.340 54.840 -0.017 0.000 0.755 260 L CB -0.401 41.661 42.059 0.006 0.000 0.889 260 L HN 0.148 nan 8.230 nan 0.000 0.432 261 V N 0.002 119.901 119.914 -0.024 0.000 2.343 261 V HA -0.204 3.916 4.120 0.000 0.000 0.247 261 V C 2.382 178.460 176.094 -0.027 0.000 1.051 261 V CA 2.082 64.368 62.300 -0.023 0.000 1.036 261 V CB -0.758 31.056 31.823 -0.014 0.000 0.654 261 V HN 0.668 nan 8.190 nan 0.000 0.451 262 G N -0.328 108.454 108.800 -0.031 0.000 2.476 262 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 262 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 262 G C 1.573 176.449 174.900 -0.040 0.000 1.164 262 G CA 1.252 46.332 45.100 -0.033 0.000 0.768 262 G HN 0.545 nan 8.290 nan 0.000 0.560 263 K N -0.301 120.048 120.400 -0.085 0.000 1.971 263 K HA -0.013 4.307 4.320 0.000 0.000 0.221 263 K C 2.434 178.990 176.600 -0.072 0.000 1.050 263 K CA 1.144 57.337 56.287 -0.156 0.000 0.967 263 K CB -0.583 31.689 32.500 -0.380 0.000 0.733 263 K HN 0.069 nan 8.250 nan 0.000 0.445 264 L N 1.992 123.156 121.223 -0.098 0.000 2.085 264 L HA -0.318 4.022 4.340 0.000 0.000 0.218 264 L C 2.350 179.231 176.870 0.019 0.000 1.080 264 L CA 2.330 57.146 54.840 -0.039 0.000 0.776 264 L CB -1.656 40.382 42.059 -0.035 0.000 0.891 264 L HN 0.465 nan 8.230 nan 0.000 0.437 265 N N -1.076 117.641 118.700 0.027 0.000 2.091 265 N HA -0.301 4.439 4.740 0.000 0.000 0.193 265 N C 1.813 177.378 175.510 0.091 0.000 1.021 265 N CA 2.050 55.125 53.050 0.042 0.000 0.862 265 N CB -0.597 37.911 38.487 0.036 0.000 1.018 265 N HN 0.386 nan 8.380 nan 0.000 0.429 266 W N 0.656 121.904 121.300 -0.086 0.000 2.443 266 W HA 0.300 4.960 4.660 0.000 0.000 0.296 266 W C 2.444 178.925 176.519 -0.064 0.000 1.202 266 W CA 1.569 58.861 57.345 -0.089 0.000 1.312 266 W CB -0.717 28.709 29.460 -0.058 0.000 1.120 266 W HN 0.226 nan 8.180 nan 0.000 0.536 267 A N 0.170 123.055 122.820 0.108 0.000 2.024 267 A HA -0.173 4.147 4.320 0.000 0.000 0.220 267 A C 2.155 179.731 177.584 -0.012 0.000 1.164 267 A CA 2.388 54.444 52.037 0.032 0.000 0.643 267 A CB -1.556 17.519 19.000 0.125 0.000 0.806 267 A HN 0.399 nan 8.150 nan 0.000 0.451 268 S N -0.499 115.179 115.700 -0.037 0.000 2.493 268 S HA -0.223 4.247 4.470 0.000 0.000 0.243 268 S C 1.875 176.392 174.600 -0.139 0.000 0.991 268 S CA 1.552 59.723 58.200 -0.049 0.000 0.957 268 S CB -0.385 62.787 63.200 -0.048 0.000 0.756 268 S HN 0.764 nan 8.310 nan 0.000 0.521 269 Q N -0.510 119.120 119.800 -0.283 0.000 2.269 269 Q HA 0.197 4.537 4.340 0.000 0.000 0.201 269 Q C 1.566 177.385 176.000 -0.301 0.000 0.946 269 Q CA 0.930 56.499 55.803 -0.389 0.000 0.877 269 Q CB -0.035 28.238 28.738 -0.775 0.000 0.963 269 Q HN 0.768 nan 8.270 nan 0.000 0.472 270 I N -1.392 118.993 120.570 -0.309 0.000 2.867 270 I HA -0.049 4.121 4.170 0.000 0.000 0.265 270 I C -0.225 175.544 176.117 -0.581 0.000 1.162 270 I CA 0.382 61.421 61.300 -0.435 0.000 1.471 270 I CB 0.522 38.208 38.000 -0.523 0.000 1.123 270 I HN -0.001 nan 8.210 nan 0.000 0.440 271 Y N 1.406 121.653 120.300 -0.089 0.000 2.326 271 Y HA 0.313 4.863 4.550 0.000 0.000 0.331 271 Y C -1.711 174.150 175.900 -0.063 0.000 0.962 271 Y CA -2.440 55.624 58.100 -0.059 0.000 1.167 271 Y CB 0.756 39.194 38.460 -0.038 0.000 1.148 271 Y HN -0.183 nan 8.280 nan 0.000 0.463 272 P HA -0.109 nan 4.420 nan 0.000 0.213 272 P C 0.953 178.270 177.300 0.028 0.000 1.170 272 P CA 1.174 64.286 63.100 0.019 0.000 0.893 272 P CB 0.168 31.870 31.700 0.004 0.000 0.784 273 G N 1.691 110.516 108.800 0.042 0.000 2.843 273 G HA2 0.285 4.245 3.960 0.000 0.000 0.275 273 G HA3 0.285 4.245 3.960 0.000 0.000 0.275 273 G C -0.019 174.890 174.900 0.015 0.000 0.709 273 G CA 0.022 45.134 45.100 0.021 0.000 2.089 273 G HN 0.131 nan 8.290 nan 0.000 0.571 274 I N 0.969 121.544 120.570 0.009 0.000 2.499 274 I HA 0.453 4.623 4.170 0.000 0.000 0.288 274 I C 0.121 176.234 176.117 -0.006 0.000 1.048 274 I CA -1.223 60.078 61.300 0.002 0.000 1.062 274 I CB 1.602 39.608 38.000 0.011 0.000 1.238 274 I HN 0.279 nan 8.210 nan 0.000 0.426 275 K N 4.838 125.233 120.400 -0.009 0.000 2.404 275 K HA 0.750 5.070 4.320 0.000 0.000 0.257 275 K C 0.415 177.009 176.600 -0.010 0.000 1.026 275 K CA 0.095 56.376 56.287 -0.009 0.000 0.951 275 K CB 0.786 33.280 32.500 -0.009 0.000 1.203 275 K HN 0.636 nan 8.250 nan 0.000 0.446 276 V N 1.567 121.475 119.914 -0.010 0.000 2.685 276 V HA 0.059 4.179 4.120 0.000 0.000 0.244 276 V C 2.479 178.568 176.094 -0.009 0.000 1.054 276 V CA 1.987 64.281 62.300 -0.009 0.000 1.076 276 V CB -0.850 30.968 31.823 -0.009 0.000 0.725 276 V HN 0.845 nan 8.190 nan 0.000 0.467 277 R N -0.093 120.401 120.500 -0.009 0.000 2.159 277 R HA -0.112 4.228 4.340 0.000 0.000 0.237 277 R C 2.275 178.571 176.300 -0.007 0.000 1.131 277 R CA 3.045 59.140 56.100 -0.008 0.000 0.982 277 R CB -1.788 28.507 30.300 -0.008 0.000 0.868 277 R HN 1.046 nan 8.270 nan 0.000 0.453 278 Q N 0.474 120.270 119.800 -0.007 0.000 1.985 278 Q HA -0.034 4.306 4.340 0.000 0.000 0.207 278 Q C 2.459 178.456 176.000 -0.006 0.000 0.996 278 Q CA 1.865 57.664 55.803 -0.006 0.000 0.851 278 Q CB -0.691 28.043 28.738 -0.006 0.000 0.921 278 Q HN 0.564 nan 8.270 nan 0.000 0.418 279 L N 0.845 122.064 121.223 -0.006 0.000 2.093 279 L HA -0.089 4.251 4.340 0.000 0.000 0.208 279 L C 2.789 179.656 176.870 -0.005 0.000 1.085 279 L CA 1.951 56.788 54.840 -0.005 0.000 0.755 279 L CB -0.484 41.572 42.059 -0.005 0.000 0.904 279 L HN 0.436 nan 8.230 nan 0.000 0.435 280 S N -0.274 115.422 115.700 -0.006 0.000 2.374 280 S HA -0.299 4.171 4.470 0.000 0.000 0.227 280 S C 2.382 176.978 174.600 -0.006 0.000 1.037 280 S CA 1.845 60.041 58.200 -0.006 0.000 1.024 280 S CB -0.516 62.680 63.200 -0.007 0.000 0.861 280 S HN 0.590 nan 8.310 nan 0.000 0.456 281 K N 1.433 121.830 120.400 -0.005 0.000 2.025 281 K HA 0.200 4.520 4.320 0.000 0.000 0.207 281 K C 2.533 179.131 176.600 -0.004 0.000 1.049 281 K CA 1.528 57.812 56.287 -0.005 0.000 0.933 281 K CB -2.015 30.482 32.500 -0.005 0.000 0.714 281 K HN 0.443 nan 8.250 nan 0.000 0.438 282 L N -0.360 120.861 121.223 -0.004 0.000 2.089 282 L HA 0.199 4.539 4.340 0.000 0.000 0.213 282 L C 1.796 178.664 176.870 -0.003 0.000 1.079 282 L CA 1.979 56.818 54.840 -0.003 0.000 0.758 282 L CB -0.945 41.113 42.059 -0.003 0.000 0.891 282 L HN 0.501 nan 8.230 nan 0.000 0.433 283 L N 1.281 122.501 121.223 -0.004 0.000 2.506 283 L HA 0.519 4.859 4.340 0.000 0.000 0.247 283 L C 0.872 177.739 176.870 -0.004 0.000 1.141 283 L CA 0.482 55.320 54.840 -0.004 0.000 0.973 283 L CB 0.523 42.580 42.059 -0.004 0.000 1.319 283 L HN 0.522 nan 8.230 nan 0.000 0.455 284 R N 1.729 122.226 120.500 -0.004 0.000 3.130 284 R HA 0.673 5.013 4.340 0.000 0.000 0.348 284 R C 0.205 176.503 176.300 -0.004 0.000 1.241 284 R CA 0.244 56.342 56.100 -0.004 0.000 1.141 284 R CB 0.662 30.959 30.300 -0.004 0.000 1.453 284 R HN 0.640 nan 8.270 nan 0.000 0.590 285 G N -1.131 107.667 108.800 -0.004 0.000 2.720 285 G HA2 0.386 4.346 3.960 0.000 0.000 0.295 285 G HA3 0.386 4.346 3.960 0.000 0.000 0.295 285 G C -0.092 174.806 174.900 -0.004 0.000 1.437 285 G CA -0.215 44.883 45.100 -0.004 0.000 0.886 285 G HN 0.081 nan 8.290 nan 0.000 0.509 286 T N 1.353 115.904 114.554 -0.004 0.000 3.953 286 T HA 0.087 4.437 4.350 0.000 0.000 0.236 286 T C 0.910 175.607 174.700 -0.004 0.000 0.861 286 T CA 0.382 62.479 62.100 -0.004 0.000 0.909 286 T CB -0.558 68.307 68.868 -0.004 0.000 1.240 286 T HN 0.438 nan 8.240 nan 0.000 0.683 287 K N 1.241 121.639 120.400 -0.003 0.000 2.149 287 K HA 0.509 4.829 4.320 0.000 0.000 0.245 287 K C 0.466 177.064 176.600 -0.003 0.000 1.024 287 K CA -0.617 55.668 56.287 -0.003 0.000 0.899 287 K CB 0.396 32.895 32.500 -0.003 0.000 1.038 287 K HN 0.304 nan 8.250 nan 0.000 0.496 288 A N 3.083 125.901 122.820 -0.003 0.000 2.522 288 A HA 0.003 4.323 4.320 0.000 0.000 0.256 288 A C 0.939 178.521 177.584 -0.003 0.000 1.086 288 A CA -0.095 51.940 52.037 -0.003 0.000 0.763 288 A CB 0.011 19.009 19.000 -0.003 0.000 1.024 288 A HN 0.824 nan 8.150 nan 0.000 0.502 289 L N 3.963 125.183 121.223 -0.004 0.000 2.081 289 L HA -0.167 4.173 4.340 0.000 0.000 0.212 289 L C 2.265 179.133 176.870 -0.004 0.000 1.080 289 L CA 3.113 57.950 54.840 -0.004 0.000 0.754 289 L CB -0.747 41.309 42.059 -0.005 0.000 0.893 289 L HN 0.917 nan 8.230 nan 0.000 0.433 290 T N -3.294 111.258 114.554 -0.004 0.000 3.219 290 T HA 0.089 4.439 4.350 0.000 0.000 0.197 290 T C 1.883 176.581 174.700 -0.003 0.000 0.844 290 T CA 0.896 62.993 62.100 -0.004 0.000 2.320 290 T CB -1.221 67.645 68.868 -0.004 0.000 1.777 290 T HN 0.263 nan 8.240 nan 0.000 0.406 291 E N 1.182 121.380 120.200 -0.003 0.000 2.236 291 E HA 0.024 4.374 4.350 0.000 0.000 0.205 291 E C 1.466 178.065 176.600 -0.002 0.000 1.028 291 E CA 1.509 57.908 56.400 -0.002 0.000 0.827 291 E CB -2.058 27.640 29.700 -0.003 0.000 0.735 291 E HN 1.258 nan 8.360 nan 0.000 0.470 292 V N -0.219 119.694 119.914 -0.002 0.000 2.539 292 V HA 0.451 4.571 4.120 0.000 0.000 0.300 292 V C 0.804 176.897 176.094 -0.001 0.000 1.019 292 V CA 1.472 63.771 62.300 -0.002 0.000 1.160 292 V CB -0.397 31.425 31.823 -0.002 0.000 0.901 292 V HN 1.189 nan 8.190 nan 0.000 0.481 293 I N 4.820 125.390 120.570 -0.001 0.000 2.782 293 I HA 0.631 4.801 4.170 0.000 0.000 0.279 293 I C -1.964 174.153 176.117 0.000 0.000 1.247 293 I CA -1.911 59.389 61.300 0.000 0.000 1.062 293 I CB 0.689 38.689 38.000 0.000 0.000 1.421 293 I HN 0.703 nan 8.210 nan 0.000 0.558 294 P HA 0.212 nan 4.420 nan 0.000 0.238 294 P C -0.035 177.265 177.300 0.000 0.000 1.729 294 P CA -0.221 62.879 63.100 -0.000 0.000 1.055 294 P CB -0.172 31.528 31.700 -0.001 0.000 1.980 295 L N 2.330 123.553 121.223 0.001 0.000 2.597 295 L HA 0.101 4.441 4.340 0.000 0.000 0.271 295 L C -0.059 176.811 176.870 0.000 0.000 1.157 295 L CA 1.211 56.051 54.840 0.001 0.000 0.928 295 L CB -0.781 41.279 42.059 0.001 0.000 1.216 295 L HN 0.099 nan 8.230 nan 0.000 0.481 296 T N 3.892 118.446 114.554 0.001 0.000 2.888 296 T HA 0.609 4.959 4.350 0.000 0.000 0.284 296 T C 0.960 175.660 174.700 0.000 0.000 1.017 296 T CA 0.120 62.220 62.100 -0.000 0.000 1.022 296 T CB 1.732 70.600 68.868 -0.001 0.000 1.013 296 T HN 0.647 nan 8.240 nan 0.000 0.465 297 E N 0.737 120.937 120.200 -0.000 0.000 2.340 297 E HA 0.212 4.562 4.350 0.000 0.000 0.198 297 E C 2.003 178.602 176.600 -0.001 0.000 0.961 297 E CA 0.952 57.352 56.400 -0.001 0.000 0.905 297 E CB -0.951 28.748 29.700 -0.001 0.000 0.884 297 E HN 0.806 nan 8.360 nan 0.000 0.491 298 E N 0.664 120.863 120.200 -0.002 0.000 2.047 298 E HA 0.182 4.532 4.350 0.000 0.000 0.191 298 E C 2.534 179.133 176.600 -0.002 0.000 0.987 298 E CA 1.761 58.159 56.400 -0.002 0.000 0.799 298 E CB -0.975 28.724 29.700 -0.003 0.000 0.752 298 E HN 0.850 nan 8.360 nan 0.000 0.449 299 A N 0.919 123.738 122.820 -0.002 0.000 1.908 299 A HA -0.018 4.302 4.320 0.000 0.000 0.218 299 A C 2.570 180.153 177.584 -0.002 0.000 1.181 299 A CA 3.205 55.241 52.037 -0.002 0.000 0.627 299 A CB -1.149 17.851 19.000 -0.001 0.000 0.818 299 A HN 0.795 nan 8.150 nan 0.000 0.445 300 E N -0.473 119.726 120.200 -0.000 0.000 2.065 300 E HA -0.268 4.082 4.350 0.000 0.000 0.201 300 E C 1.959 178.558 176.600 -0.002 0.000 1.016 300 E CA 1.858 58.258 56.400 0.000 0.000 0.818 300 E CB -1.146 28.555 29.700 0.001 0.000 0.749 300 E HN 0.740 nan 8.360 nan 0.000 0.453 301 L N 0.294 121.516 121.223 -0.003 0.000 2.263 301 L HA -0.149 4.191 4.340 0.000 0.000 0.216 301 L C 1.663 178.529 176.870 -0.005 0.000 1.111 301 L CA 2.305 57.143 54.840 -0.004 0.000 0.773 301 L CB 0.062 42.118 42.059 -0.004 0.000 0.906 301 L HN 0.388 nan 8.230 nan 0.000 0.439 302 E N -1.904 118.293 120.200 -0.006 0.000 2.372 302 E HA 0.031 4.381 4.350 0.000 0.000 0.201 302 E C 2.023 178.618 176.600 -0.008 0.000 0.938 302 E CA 0.152 56.547 56.400 -0.007 0.000 0.944 302 E CB -0.443 29.253 29.700 -0.007 0.000 0.937 302 E HN 0.271 nan 8.360 nan 0.000 0.495 303 L N 1.457 122.677 121.223 -0.005 0.000 2.083 303 L HA -0.016 4.324 4.340 0.000 0.000 0.209 303 L C 2.091 178.958 176.870 -0.005 0.000 1.083 303 L CA 1.749 56.587 54.840 -0.003 0.000 0.752 303 L CB -0.761 41.299 42.059 0.002 0.000 0.899 303 L HN 0.097 nan 8.230 nan 0.000 0.433 304 A N -1.159 121.658 122.820 -0.005 0.000 2.067 304 A HA -0.001 4.319 4.320 0.000 0.000 0.217 304 A C 2.275 179.850 177.584 -0.016 0.000 1.156 304 A CA 1.317 53.349 52.037 -0.008 0.000 0.683 304 A CB -0.675 18.321 19.000 -0.006 0.000 0.808 304 A HN 0.457 nan 8.150 nan 0.000 0.455 305 E N 0.769 120.959 120.200 -0.016 0.000 2.047 305 E HA -0.259 4.091 4.350 0.000 0.000 0.191 305 E C 1.804 178.386 176.600 -0.030 0.000 0.987 305 E CA 1.536 57.925 56.400 -0.019 0.000 0.799 305 E CB -1.012 28.680 29.700 -0.015 0.000 0.752 305 E HN 0.579 nan 8.360 nan 0.000 0.449 306 N N 0.199 118.880 118.700 -0.031 0.000 2.192 306 N HA -0.157 4.583 4.740 0.000 0.000 0.188 306 N C 1.912 177.375 175.510 -0.079 0.000 1.013 306 N CA 1.381 54.402 53.050 -0.048 0.000 0.863 306 N CB -0.244 38.220 38.487 -0.038 0.000 0.990 306 N HN 0.521 nan 8.380 nan 0.000 0.430 307 R N 0.418 120.882 120.500 -0.061 0.000 2.062 307 R HA -0.079 4.261 4.340 0.000 0.000 0.231 307 R C 2.387 178.638 176.300 -0.080 0.000 1.136 307 R CA 1.683 57.739 56.100 -0.074 0.000 0.948 307 R CB -0.755 29.521 30.300 -0.041 0.000 0.845 307 R HN 0.389 nan 8.270 nan 0.000 0.430 308 E N 1.268 121.436 120.200 -0.053 0.000 2.130 308 E HA -0.208 4.143 4.350 0.000 0.000 0.196 308 E C 2.226 178.796 176.600 -0.050 0.000 0.998 308 E CA 1.889 58.263 56.400 -0.042 0.000 0.806 308 E CB -1.282 28.402 29.700 -0.027 0.000 0.738 308 E HN 0.440 nan 8.360 nan 0.000 0.459 309 I N 0.378 120.912 120.570 -0.060 0.000 2.090 309 I HA 0.347 4.517 4.170 0.000 0.000 0.236 309 I C 2.879 178.937 176.117 -0.099 0.000 1.064 309 I CA 2.437 63.704 61.300 -0.055 0.000 1.324 309 I CB -1.405 36.568 38.000 -0.045 0.000 1.044 309 I HN 0.913 nan 8.210 nan 0.000 0.399 310 L N 0.854 121.926 121.223 -0.252 0.000 2.939 310 L HA 0.691 5.031 4.340 0.000 0.000 0.239 310 L C 2.272 178.964 176.870 -0.297 0.000 1.325 310 L CA 1.152 55.666 54.840 -0.543 0.000 1.170 310 L CB -2.383 38.953 42.059 -1.205 0.000 1.538 310 L HN 0.884 nan 8.230 nan 0.000 0.452 311 K N -0.283 120.038 120.400 -0.131 0.000 2.026 311 K HA 0.300 4.620 4.320 0.000 0.000 0.208 311 K C 1.163 177.739 176.600 -0.041 0.000 1.048 311 K CA 2.344 58.587 56.287 -0.073 0.000 0.929 311 K CB -0.435 32.041 32.500 -0.040 0.000 0.713 311 K HN 1.356 nan 8.250 nan 0.000 0.439 312 E N -1.694 118.504 120.200 -0.003 0.000 2.437 312 E HA 0.634 4.984 4.350 0.000 0.000 0.253 312 E C -2.268 174.380 176.600 0.079 0.000 0.905 312 E CA -0.660 55.757 56.400 0.027 0.000 0.871 312 E CB -0.440 29.273 29.700 0.021 0.000 1.649 312 E HN 0.728 nan 8.360 nan 0.000 0.422 313 P HA 0.503 nan 4.420 nan 0.000 0.262 313 P C 0.208 177.570 177.300 0.103 0.000 1.151 313 P CA 1.201 64.350 63.100 0.081 0.000 0.757 313 P CB -0.777 30.955 31.700 0.054 0.000 0.754 314 V N 1.570 121.547 119.914 0.105 0.000 2.583 314 V HA 0.565 4.685 4.120 0.000 0.000 0.287 314 V C 0.925 177.029 176.094 0.016 0.000 1.051 314 V CA 0.230 62.570 62.300 0.067 0.000 1.010 314 V CB -0.259 31.503 31.823 -0.103 0.000 0.988 314 V HN 1.118 nan 8.190 nan 0.000 0.478 315 H N 3.320 122.399 119.070 0.016 0.000 3.160 315 H HA 0.577 5.133 4.556 0.000 0.000 0.257 315 H C 1.072 176.386 175.328 -0.024 0.000 1.140 315 H CA 0.075 56.123 56.048 0.000 0.000 1.492 315 H CB 0.723 30.485 29.762 0.001 0.000 1.529 315 H HN 1.880 nan 8.280 nan 0.000 0.490 316 G N 1.110 109.902 108.800 -0.013 0.000 4.474 316 G HA2 0.066 4.026 3.960 0.000 0.000 0.202 316 G HA3 0.066 4.026 3.960 0.000 0.000 0.202 316 G C 0.028 174.953 174.900 0.042 0.000 0.708 316 G CA 0.204 45.296 45.100 -0.014 0.000 0.806 316 G HN 0.863 nan 8.290 nan 0.000 0.508 317 V N 1.936 121.886 119.914 0.060 0.000 2.452 317 V HA 0.295 4.415 4.120 0.000 0.000 0.286 317 V C -0.295 175.933 176.094 0.222 0.000 0.995 317 V CA 0.477 62.846 62.300 0.115 0.000 1.116 317 V CB -0.379 31.507 31.823 0.106 0.000 0.954 317 V HN 0.341 nan 8.190 nan 0.000 0.473 318 Y N 6.926 127.259 120.300 0.055 0.000 2.325 318 Y HA 0.341 4.891 4.550 0.000 0.000 0.336 318 Y C -0.902 175.059 175.900 0.101 0.000 1.130 318 Y CA -1.707 56.433 58.100 0.067 0.000 1.264 318 Y CB 0.821 39.294 38.460 0.021 0.000 1.128 318 Y HN 0.661 nan 8.280 nan 0.000 0.469 319 Y N 5.278 125.510 120.300 -0.113 0.000 2.393 319 Y HA 0.445 4.995 4.550 0.000 0.000 0.338 319 Y C -0.550 175.130 175.900 -0.367 0.000 1.029 319 Y CA -0.295 57.684 58.100 -0.201 0.000 1.239 319 Y CB 0.592 39.047 38.460 -0.008 0.000 1.170 319 Y HN 0.592 nan 8.280 nan 0.000 0.515 320 D N 8.895 128.858 120.400 -0.728 0.000 2.454 320 D HA 0.309 4.949 4.640 0.000 0.000 0.225 320 D C -2.242 173.544 176.300 -0.857 0.000 1.081 320 D CA -2.659 50.886 54.000 -0.759 0.000 0.864 320 D CB 1.784 42.274 40.800 -0.517 0.000 1.040 320 D HN 0.360 nan 8.370 nan 0.000 0.517 321 P HA -0.094 nan 4.420 nan 0.000 0.234 321 P C 0.852 177.967 177.300 -0.310 0.000 1.162 321 P CA 0.767 63.468 63.100 -0.665 0.000 0.759 321 P CB 0.136 31.610 31.700 -0.377 0.000 0.813 322 S N -3.278 112.251 115.700 -0.285 0.000 2.503 322 S HA 0.122 4.592 4.470 0.000 0.000 0.217 322 S C 0.890 175.410 174.600 -0.134 0.000 0.999 322 S CA 0.074 58.178 58.200 -0.160 0.000 0.914 322 S CB -0.143 62.977 63.200 -0.133 0.000 0.782 322 S HN -0.089 nan 8.310 nan 0.000 0.520 323 K N 2.013 122.308 120.400 -0.175 0.000 2.166 323 K HA 0.542 4.862 4.320 0.000 0.000 0.245 323 K C -0.894 175.643 176.600 -0.106 0.000 0.967 323 K CA -0.689 55.523 56.287 -0.124 0.000 0.863 323 K CB 0.663 33.088 32.500 -0.126 0.000 1.107 323 K HN 0.077 nan 8.250 nan 0.000 0.436 324 D N 0.262 120.610 120.400 -0.086 0.000 2.393 324 D HA 0.244 4.884 4.640 0.000 0.000 0.246 324 D C -0.268 175.945 176.300 -0.145 0.000 1.275 324 D CA -0.224 53.721 54.000 -0.092 0.000 0.979 324 D CB 0.397 41.145 40.800 -0.086 0.000 1.101 324 D HN 0.041 nan 8.370 nan 0.000 0.505 325 L N 0.370 121.477 121.223 -0.193 0.000 2.342 325 L HA 0.512 4.852 4.340 0.000 0.000 0.271 325 L C -0.941 175.690 176.870 -0.399 0.000 1.008 325 L CA -0.478 54.167 54.840 -0.324 0.000 0.818 325 L CB 1.596 43.440 42.059 -0.358 0.000 1.296 325 L HN 0.264 nan 8.230 nan 0.000 0.427 326 I N 2.396 122.607 120.570 -0.599 0.000 2.569 326 I HA 0.760 4.930 4.170 0.000 0.000 0.296 326 I C -0.445 175.211 176.117 -0.768 0.000 1.028 326 I CA -0.299 60.562 61.300 -0.732 0.000 1.082 326 I CB 2.091 39.427 38.000 -1.107 0.000 1.264 326 I HN 0.615 nan 8.210 nan 0.000 0.429 327 A N 4.678 127.076 122.820 -0.703 0.000 2.343 327 A HA 0.806 5.126 4.320 0.000 0.000 0.316 327 A C -0.818 176.536 177.584 -0.384 0.000 1.104 327 A CA -0.499 51.150 52.037 -0.646 0.000 0.768 327 A CB 0.969 19.265 19.000 -1.174 0.000 1.213 327 A HN 0.692 nan 8.150 nan 0.000 0.456 328 E N 1.239 121.340 120.200 -0.164 0.000 2.199 328 E HA 0.552 4.902 4.350 0.000 0.000 0.265 328 E C -1.569 175.099 176.600 0.113 0.000 0.882 328 E CA -0.466 55.931 56.400 -0.005 0.000 0.759 328 E CB 1.795 31.528 29.700 0.056 0.000 1.148 328 E HN 0.547 nan 8.360 nan 0.000 0.412 329 I N 3.745 124.407 120.570 0.154 0.000 2.465 329 I HA 0.191 4.361 4.170 0.000 0.000 0.291 329 I C -0.669 175.629 176.117 0.301 0.000 1.014 329 I CA -0.683 60.777 61.300 0.266 0.000 1.093 329 I CB 1.633 39.780 38.000 0.246 0.000 1.267 329 I HN 0.299 nan 8.210 nan 0.000 0.431 330 Q N 4.842 124.850 119.800 0.348 0.000 2.372 330 Q HA 0.378 4.718 4.340 0.000 0.000 0.273 330 Q C -0.813 175.287 176.000 0.166 0.000 1.078 330 Q CA -1.051 54.905 55.803 0.254 0.000 0.806 330 Q CB 2.105 30.944 28.738 0.168 0.000 1.332 330 Q HN 0.543 nan 8.270 nan 0.000 0.435 331 K N 1.874 122.227 120.400 -0.078 0.000 2.408 331 K HA 0.016 4.336 4.320 0.000 0.000 0.231 331 K C -0.473 175.935 176.600 -0.321 0.000 1.261 331 K CA 0.061 56.028 56.287 -0.533 0.000 1.193 331 K CB 0.038 32.209 32.500 -0.548 0.000 1.431 331 K HN 0.390 nan 8.250 nan 0.000 0.243 332 Q N 1.741 121.431 119.800 -0.185 0.000 2.553 332 Q HA 0.238 4.578 4.340 0.000 0.000 0.221 332 Q C -0.160 175.704 176.000 -0.228 0.000 1.219 332 Q CA 0.630 56.371 55.803 -0.103 0.000 0.955 332 Q CB 0.757 29.577 28.738 0.136 0.000 1.399 332 Q HN 0.759 nan 8.270 nan 0.000 0.551 333 G N 1.169 109.808 108.800 -0.267 0.000 2.655 333 G HA2 -0.186 3.774 3.960 0.000 0.000 0.680 333 G HA3 -0.186 3.774 3.960 0.000 0.000 0.680 333 G C -1.266 173.470 174.900 -0.272 0.000 1.302 333 G CA -1.000 43.939 45.100 -0.268 0.000 0.872 333 G HN 0.395 nan 8.290 nan 0.000 0.540 334 Q N 0.956 120.632 119.800 -0.206 0.000 2.279 334 Q HA 0.466 4.806 4.340 0.000 0.000 0.256 334 Q C 1.551 177.468 176.000 -0.138 0.000 0.937 334 Q CA 1.511 57.211 55.803 -0.170 0.000 0.933 334 Q CB 0.606 29.272 28.738 -0.120 0.000 1.189 334 Q HN 2.437 nan 8.270 nan 0.000 0.417 335 G N 3.875 112.605 108.800 -0.115 0.000 2.550 335 G HA2 -0.279 3.681 3.960 0.000 0.000 0.233 335 G HA3 -0.279 3.681 3.960 0.000 0.000 0.233 335 G C 0.121 175.051 174.900 0.051 0.000 1.170 335 G CA 0.181 45.279 45.100 -0.004 0.000 0.693 335 G HN 0.615 nan 8.290 nan 0.000 0.512 336 Q N -0.137 119.630 119.800 -0.055 0.000 2.364 336 Q HA 0.435 4.775 4.340 0.000 0.000 0.267 336 Q C -0.748 175.262 176.000 0.016 0.000 0.999 336 Q CA 0.485 56.306 55.803 0.030 0.000 0.886 336 Q CB 0.863 29.584 28.738 -0.028 0.000 1.243 336 Q HN 0.527 nan 8.270 nan 0.000 0.415 337 W N 0.504 121.905 121.300 0.167 0.000 2.998 337 W HA 0.293 4.953 4.660 0.000 0.000 0.335 337 W C -0.388 176.298 176.519 0.277 0.000 1.110 337 W CA -0.483 57.002 57.345 0.233 0.000 1.230 337 W CB 1.844 31.488 29.460 0.306 0.000 1.405 337 W HN 0.500 nan 8.180 nan 0.000 0.493 338 T N -0.024 114.825 114.554 0.492 0.000 2.912 338 T HA 0.830 5.180 4.350 0.000 0.000 0.288 338 T C -1.156 173.744 174.700 0.334 0.000 1.030 338 T CA -0.690 61.605 62.100 0.325 0.000 1.020 338 T CB 1.873 70.886 68.868 0.243 0.000 1.056 338 T HN 0.451 nan 8.240 nan 0.000 0.480 339 Y N -0.677 119.710 120.300 0.146 0.000 2.597 339 Y HA 0.797 5.347 4.550 0.000 0.000 0.340 339 Y C -1.596 174.317 175.900 0.021 0.000 1.097 339 Y CA -1.420 56.728 58.100 0.080 0.000 1.037 339 Y CB 1.378 39.874 38.460 0.061 0.000 1.305 339 Y HN 0.657 nan 8.280 nan 0.000 0.463 340 Q N 2.252 122.130 119.800 0.130 0.000 2.416 340 Q HA 0.714 5.054 4.340 0.000 0.000 0.281 340 Q C -1.647 174.349 176.000 -0.006 0.000 1.067 340 Q CA -0.693 55.132 55.803 0.036 0.000 0.809 340 Q CB 3.311 32.066 28.738 0.027 0.000 1.418 340 Q HN 0.776 nan 8.270 nan 0.000 0.411 341 I N 2.540 123.070 120.570 -0.066 0.000 2.418 341 I HA 0.557 4.727 4.170 0.000 0.000 0.287 341 I C -1.292 174.677 176.117 -0.246 0.000 1.008 341 I CA -1.088 60.057 61.300 -0.258 0.000 1.104 341 I CB 0.819 38.635 38.000 -0.307 0.000 1.264 341 I HN 0.654 nan 8.210 nan 0.000 0.438 342 Y N 3.863 123.985 120.300 -0.298 0.000 2.581 342 Y HA 0.521 5.071 4.550 0.000 0.000 0.345 342 Y C -0.044 175.694 175.900 -0.270 0.000 1.036 342 Y CA -1.012 56.923 58.100 -0.275 0.000 1.042 342 Y CB 1.231 39.550 38.460 -0.236 0.000 1.289 342 Y HN 0.469 nan 8.280 nan 0.000 0.471 343 Q N 0.480 120.340 119.800 0.099 0.000 2.442 343 Q HA 0.253 4.593 4.340 0.000 0.000 0.228 343 Q C -0.681 175.423 176.000 0.174 0.000 0.902 343 Q CA 0.487 56.312 55.803 0.036 0.000 0.933 343 Q CB 1.081 29.781 28.738 -0.064 0.000 1.071 343 Q HN 0.809 nan 8.270 nan 0.000 0.562 344 E N 1.647 121.920 120.200 0.123 0.000 2.266 344 E HA 0.290 4.640 4.350 0.000 0.000 0.268 344 E C -2.622 173.725 176.600 -0.422 0.000 0.879 344 E CA -2.417 53.950 56.400 -0.056 0.000 0.762 344 E CB 2.143 31.812 29.700 -0.051 0.000 1.199 344 E HN -0.059 nan 8.360 nan 0.000 0.422 345 P HA -0.091 nan 4.420 nan 0.000 0.264 345 P C -0.253 176.597 177.300 -0.750 0.000 1.183 345 P CA 0.505 62.919 63.100 -1.144 0.000 0.763 345 P CB 0.182 31.465 31.700 -0.695 0.000 0.807 346 F N -0.529 119.095 119.950 -0.543 0.000 2.825 346 F HA -0.220 4.307 4.527 0.000 0.000 0.358 346 F C 0.771 176.363 175.800 -0.347 0.000 0.639 346 F CA 1.276 59.019 58.000 -0.427 0.000 1.153 346 F CB -1.911 36.837 39.000 -0.420 0.000 1.610 346 F HN 0.309 nan 8.300 nan 0.000 0.305 347 K N 1.620 121.877 120.400 -0.239 0.000 2.800 347 K HA 0.342 4.662 4.320 0.000 0.000 0.185 347 K C -0.449 176.081 176.600 -0.117 0.000 1.082 347 K CA -0.426 55.769 56.287 -0.153 0.000 0.978 347 K CB -0.119 32.323 32.500 -0.097 0.000 1.364 347 K HN 0.416 nan 8.250 nan 0.000 0.592 348 N N 0.392 119.022 118.700 -0.116 0.000 2.492 348 N HA 0.019 4.759 4.740 0.000 0.000 0.260 348 N C 0.410 175.896 175.510 -0.040 0.000 1.215 348 N CA -0.315 52.709 53.050 -0.044 0.000 0.923 348 N CB 0.732 39.194 38.487 -0.041 0.000 1.092 348 N HN 0.004 nan 8.380 nan 0.000 0.448 349 L N -0.025 121.167 121.223 -0.052 0.000 2.375 349 L HA 0.251 4.591 4.340 0.000 0.000 0.215 349 L C 0.783 177.689 176.870 0.060 0.000 1.108 349 L CA 1.134 55.961 54.840 -0.021 0.000 0.830 349 L CB -0.505 41.469 42.059 -0.141 0.000 0.959 349 L HN 0.732 nan 8.230 nan 0.000 0.457 350 K N -1.778 118.641 120.400 0.031 0.000 2.597 350 K HA 0.495 4.815 4.320 0.000 0.000 0.282 350 K C -1.379 175.228 176.600 0.013 0.000 0.975 350 K CA -0.414 55.922 56.287 0.081 0.000 0.867 350 K CB 1.691 34.335 32.500 0.240 0.000 1.465 350 K HN -0.115 nan 8.250 nan 0.000 0.417 351 T N -0.523 114.006 114.554 -0.041 0.000 2.864 351 T HA 0.906 5.256 4.350 0.000 0.000 0.289 351 T C -0.223 174.254 174.700 -0.372 0.000 1.082 351 T CA -0.569 61.421 62.100 -0.183 0.000 1.009 351 T CB 1.898 70.668 68.868 -0.163 0.000 1.234 351 T HN 0.822 nan 8.240 nan 0.000 0.526 352 G N -0.146 108.168 108.800 -0.810 0.000 2.321 352 G HA2 0.569 4.529 3.960 0.000 0.000 0.296 352 G HA3 0.569 4.529 3.960 0.000 0.000 0.296 352 G C -2.234 172.045 174.900 -1.035 0.000 1.287 352 G CA -0.774 43.743 45.100 -0.970 0.000 0.846 352 G HN 0.834 nan 8.290 nan 0.000 0.508 353 K N -0.932 119.262 120.400 -0.343 0.000 2.569 353 K HA 0.447 4.767 4.320 0.000 0.000 0.259 353 K C -2.271 174.614 176.600 0.475 0.000 0.932 353 K CA -0.860 55.519 56.287 0.154 0.000 0.833 353 K CB 2.286 34.862 32.500 0.127 0.000 1.340 353 K HN 0.638 nan 8.250 nan 0.000 0.429 354 Y N 3.543 124.098 120.300 0.425 0.000 2.425 354 Y HA 0.447 4.997 4.550 0.000 0.000 0.347 354 Y C 0.114 176.194 175.900 0.301 0.000 0.976 354 Y CA 0.050 58.336 58.100 0.309 0.000 1.190 354 Y CB 0.644 39.239 38.460 0.226 0.000 1.136 354 Y HN 0.790 nan 8.280 nan 0.000 0.517 355 A N 6.593 129.404 122.820 -0.015 0.000 2.918 355 A HA 0.464 4.784 4.320 0.000 0.000 0.217 355 A C 0.042 177.523 177.584 -0.172 0.000 1.936 355 A CA -0.489 51.526 52.037 -0.037 0.000 0.878 355 A CB 0.165 19.168 19.000 0.006 0.000 1.828 355 A HN 0.797 nan 8.150 nan 0.000 0.716 356 R N -0.787 119.650 120.500 -0.105 0.000 2.389 356 R HA 0.343 4.683 4.340 0.000 0.000 0.295 356 R C -1.210 175.004 176.300 -0.142 0.000 1.075 356 R CA -0.204 55.834 56.100 -0.103 0.000 1.005 356 R CB 0.298 30.563 30.300 -0.058 0.000 0.987 356 R HN 0.428 nan 8.270 nan 0.000 0.452 357 M N 2.577 122.084 119.600 -0.156 0.000 2.105 357 M HA 0.165 4.645 4.480 0.000 0.000 0.350 357 M C 0.548 176.827 176.300 -0.035 0.000 1.308 357 M CA -0.144 55.100 55.300 -0.092 0.000 1.108 357 M CB 0.833 33.357 32.600 -0.126 0.000 1.622 357 M HN 0.309 nan 8.290 nan 0.000 0.468 358 R N 2.168 122.701 120.500 0.056 0.000 3.641 358 R HA 0.435 4.775 4.340 0.000 0.000 0.189 358 R C -0.491 175.882 176.300 0.122 0.000 1.706 358 R CA 0.113 56.252 56.100 0.063 0.000 1.311 358 R CB -0.704 29.634 30.300 0.065 0.000 1.330 358 R HN 0.925 nan 8.270 nan 0.000 0.727 359 G N -0.085 108.771 108.800 0.094 0.000 2.433 359 G HA2 0.239 4.199 3.960 0.000 0.000 0.306 359 G HA3 0.239 4.199 3.960 0.000 0.000 0.306 359 G C -0.050 174.905 174.900 0.091 0.000 1.627 359 G CA -0.256 44.962 45.100 0.197 0.000 0.893 359 G HN 0.289 nan 8.290 nan 0.000 0.648 360 A N 0.972 123.848 122.820 0.094 0.000 2.285 360 A HA 0.070 4.390 4.320 0.000 0.000 0.214 360 A C 1.154 178.774 177.584 0.061 0.000 1.188 360 A CA 1.451 53.515 52.037 0.044 0.000 0.707 360 A CB -1.305 17.726 19.000 0.052 0.000 0.771 360 A HN 1.589 nan 8.150 nan 0.000 0.488 361 H N -0.001 119.101 119.070 0.054 0.000 3.215 361 H HA 0.400 4.956 4.556 0.000 0.000 0.253 361 H C -0.291 175.078 175.328 0.069 0.000 1.102 361 H CA 0.405 56.496 56.048 0.072 0.000 1.482 361 H CB -0.553 29.267 29.762 0.096 0.000 1.542 361 H HN 0.103 nan 8.280 nan 0.000 0.498 362 T N 2.719 117.298 114.554 0.041 0.000 2.788 362 T HA 0.299 4.649 4.350 0.000 0.000 0.296 362 T C -0.296 174.425 174.700 0.036 0.000 1.009 362 T CA -1.125 60.976 62.100 0.001 0.000 0.949 362 T CB 0.580 69.442 68.868 -0.009 0.000 0.946 362 T HN 0.761 nan 8.240 nan 0.000 0.453 363 N N 2.374 121.098 118.700 0.040 0.000 2.839 363 N HA 0.092 4.832 4.740 0.000 0.000 0.258 363 N C -0.153 175.366 175.510 0.015 0.000 1.150 363 N CA -0.305 52.737 53.050 -0.012 0.000 0.957 363 N CB 2.047 40.491 38.487 -0.071 0.000 1.560 363 N HN 0.424 nan 8.380 nan 0.000 0.588 364 D N 2.145 122.584 120.400 0.066 0.000 2.127 364 D HA -0.157 4.483 4.640 0.000 0.000 0.190 364 D C 1.864 178.261 176.300 0.162 0.000 1.000 364 D CA 1.942 56.081 54.000 0.231 0.000 0.839 364 D CB 0.171 41.092 40.800 0.201 0.000 0.955 364 D HN 0.439 nan 8.370 nan 0.000 0.446 365 V N 0.714 120.635 119.914 0.013 0.000 2.282 365 V HA -0.265 3.855 4.120 0.000 0.000 0.249 365 V C 2.486 178.498 176.094 -0.138 0.000 1.057 365 V CA 2.134 64.446 62.300 0.020 0.000 1.032 365 V CB -0.699 31.107 31.823 -0.029 0.000 0.645 365 V HN 0.216 nan 8.190 nan 0.000 0.447 366 K N -0.092 120.054 120.400 -0.423 0.000 2.009 366 K HA -0.299 4.021 4.320 0.000 0.000 0.210 366 K C 2.376 178.913 176.600 -0.105 0.000 1.049 366 K CA 2.080 58.108 56.287 -0.432 0.000 0.929 366 K CB -0.211 32.033 32.500 -0.425 0.000 0.714 366 K HN 0.385 nan 8.250 nan 0.000 0.440 367 Q N 0.687 120.480 119.800 -0.011 0.000 2.077 367 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 367 Q C 1.982 177.684 176.000 -0.496 0.000 0.989 367 Q CA 1.727 57.544 55.803 0.024 0.000 0.853 367 Q CB -0.328 28.605 28.738 0.325 0.000 0.907 367 Q HN 0.332 nan 8.270 nan 0.000 0.418 368 L N -0.404 120.368 121.223 -0.753 0.000 1.976 368 L HA -0.187 4.153 4.340 0.000 0.000 0.209 368 L C 2.299 178.916 176.870 -0.421 0.000 1.071 368 L CA 2.598 56.870 54.840 -0.946 0.000 0.746 368 L CB -1.396 40.251 42.059 -0.688 0.000 0.890 368 L HN 0.334 nan 8.230 nan 0.000 0.432 369 T N -1.182 113.352 114.554 -0.034 0.000 2.720 369 T HA -0.243 4.107 4.350 0.000 0.000 0.268 369 T C 1.746 176.371 174.700 -0.125 0.000 1.037 369 T CA 1.958 64.183 62.100 0.207 0.000 1.144 369 T CB -0.320 68.797 68.868 0.414 0.000 0.864 369 T HN 0.573 nan 8.240 nan 0.000 0.444 370 E N 0.570 120.633 120.200 -0.227 0.000 2.085 370 E HA -0.097 4.253 4.350 0.000 0.000 0.194 370 E C 2.589 178.766 176.600 -0.705 0.000 0.994 370 E CA 1.065 57.246 56.400 -0.366 0.000 0.801 370 E CB -0.329 29.266 29.700 -0.175 0.000 0.743 370 E HN 0.647 nan 8.360 nan 0.000 0.453 371 A N 1.478 123.736 122.820 -0.937 0.000 1.845 371 A HA -0.193 4.127 4.320 0.000 0.000 0.215 371 A C 2.646 179.957 177.584 -0.455 0.000 1.195 371 A CA 2.072 53.557 52.037 -0.920 0.000 0.616 371 A CB -1.180 17.439 19.000 -0.636 0.000 0.832 371 A HN 0.222 nan 8.150 nan 0.000 0.443 372 V N -1.850 117.877 119.914 -0.313 0.000 2.282 372 V HA -0.389 3.731 4.120 0.000 0.000 0.249 372 V C 2.242 178.273 176.094 -0.105 0.000 1.057 372 V CA 2.503 64.695 62.300 -0.181 0.000 1.032 372 V CB -1.569 29.953 31.823 -0.503 0.000 0.645 372 V HN 0.634 nan 8.190 nan 0.000 0.447 373 Q N 0.234 119.909 119.800 -0.209 0.000 2.061 373 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 373 Q C 2.481 178.500 176.000 0.031 0.000 0.984 373 Q CA 2.170 57.878 55.803 -0.158 0.000 0.846 373 Q CB -0.283 28.067 28.738 -0.646 0.000 0.902 373 Q HN 0.658 nan 8.270 nan 0.000 0.421 374 K N 0.312 120.628 120.400 -0.141 0.000 2.148 374 K HA -0.094 4.226 4.320 0.000 0.000 0.204 374 K C 1.933 178.454 176.600 -0.133 0.000 1.050 374 K CA 0.726 56.963 56.287 -0.084 0.000 0.942 374 K CB 0.032 32.455 32.500 -0.129 0.000 0.724 374 K HN 0.130 nan 8.250 nan 0.000 0.446 375 I N 0.667 121.097 120.570 -0.233 0.000 2.142 375 I HA -0.310 3.860 4.170 0.000 0.000 0.240 375 I C 2.167 178.229 176.117 -0.092 0.000 1.078 375 I CA 1.612 62.701 61.300 -0.351 0.000 1.343 375 I CB -0.513 37.262 38.000 -0.375 0.000 1.046 375 I HN 0.245 nan 8.210 nan 0.000 0.405 376 T N -1.030 113.611 114.554 0.144 0.000 2.665 376 T HA -0.222 4.128 4.350 0.000 0.000 0.268 376 T C 1.846 176.536 174.700 -0.016 0.000 1.035 376 T CA 2.057 64.209 62.100 0.085 0.000 1.151 376 T CB -1.149 67.751 68.868 0.053 0.000 0.862 376 T HN 0.325 nan 8.240 nan 0.000 0.438 377 T N 2.308 116.975 114.554 0.189 0.000 2.653 377 T HA -0.192 4.158 4.350 0.000 0.000 0.268 377 T C 1.915 176.680 174.700 0.109 0.000 1.035 377 T CA 1.810 64.068 62.100 0.263 0.000 1.154 377 T CB -0.448 68.630 68.868 0.350 0.000 0.862 377 T HN 0.600 nan 8.240 nan 0.000 0.441 378 E N 1.162 121.350 120.200 -0.021 0.000 2.031 378 E HA -0.126 4.224 4.350 0.000 0.000 0.193 378 E C 2.721 179.224 176.600 -0.162 0.000 0.994 378 E CA 1.497 57.760 56.400 -0.229 0.000 0.800 378 E CB -0.257 29.017 29.700 -0.710 0.000 0.752 378 E HN 0.637 nan 8.360 nan 0.000 0.447 379 S N 1.039 116.695 115.700 -0.074 0.000 2.402 379 S HA -0.181 4.289 4.470 0.000 0.000 0.233 379 S C 2.002 176.519 174.600 -0.138 0.000 1.030 379 S CA 0.844 59.105 58.200 0.100 0.000 1.003 379 S CB -0.282 62.968 63.200 0.083 0.000 0.813 379 S HN 0.077 nan 8.310 nan 0.000 0.477 380 I N 2.090 122.486 120.570 -0.290 0.000 2.110 380 I HA -0.072 4.098 4.170 0.000 0.000 0.236 380 I C 2.591 178.406 176.117 -0.503 0.000 1.068 380 I CA 0.710 61.714 61.300 -0.492 0.000 1.333 380 I CB -1.679 35.962 38.000 -0.598 0.000 1.054 380 I HN 0.210 nan 8.210 nan 0.000 0.402 381 V N 1.457 121.119 119.914 -0.420 0.000 2.527 381 V HA -0.259 3.861 4.120 0.000 0.000 0.255 381 V C 2.142 178.044 176.094 -0.321 0.000 1.081 381 V CA 1.254 63.347 62.300 -0.345 0.000 1.092 381 V CB -0.662 31.077 31.823 -0.141 0.000 0.673 381 V HN 0.197 nan 8.190 nan 0.000 0.470 382 I N -1.543 118.669 120.570 -0.597 0.000 4.785 382 I HA 0.052 4.222 4.170 0.000 0.000 0.227 382 I C 2.348 177.622 176.117 -1.405 0.000 0.968 382 I CA 0.650 61.328 61.300 -1.038 0.000 1.561 382 I CB -1.655 35.279 38.000 -1.776 0.000 1.418 382 I HN 0.269 nan 8.210 nan 0.000 0.449 383 W N 1.110 121.956 121.300 -0.756 0.000 2.342 383 W HA -0.050 4.610 4.660 0.000 0.000 0.297 383 W C 1.742 177.826 176.519 -0.725 0.000 1.213 383 W CA 1.792 58.639 57.345 -0.830 0.000 1.251 383 W CB -1.113 27.838 29.460 -0.848 0.000 1.136 383 W HN 0.656 nan 8.180 nan 0.000 0.526 384 G N -0.371 108.137 108.800 -0.488 0.000 2.213 384 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 384 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 384 G C 0.171 174.952 174.900 -0.197 0.000 0.992 384 G CA 0.283 45.224 45.100 -0.265 0.000 0.632 384 G HN 0.176 nan 8.290 nan 0.000 0.511 385 K N 0.800 121.142 120.400 -0.097 0.000 2.166 385 K HA 0.739 5.059 4.320 0.000 0.000 0.245 385 K C -0.028 176.499 176.600 -0.122 0.000 0.967 385 K CA -0.285 55.967 56.287 -0.059 0.000 0.863 385 K CB 1.386 33.920 32.500 0.056 0.000 1.107 385 K HN 0.038 nan 8.250 nan 0.000 0.436 386 T N 4.205 118.716 114.554 -0.072 0.000 2.744 386 T HA 0.334 4.684 4.350 0.000 0.000 0.291 386 T C -2.377 172.310 174.700 -0.022 0.000 0.957 386 T CA -1.444 60.622 62.100 -0.057 0.000 1.002 386 T CB 0.858 69.727 68.868 0.002 0.000 0.919 386 T HN 0.387 nan 8.240 nan 0.000 0.468 387 P HA 0.231 nan 4.420 nan 0.000 0.275 387 P C -0.833 176.372 177.300 -0.159 0.000 1.228 387 P CA -0.780 62.178 63.100 -0.238 0.000 0.786 387 P CB 0.708 32.129 31.700 -0.466 0.000 0.927 388 K N 2.698 122.991 120.400 -0.179 0.000 2.349 388 K HA 0.296 4.616 4.320 0.000 0.000 0.288 388 K C -0.109 176.413 176.600 -0.129 0.000 1.058 388 K CA -0.111 56.144 56.287 -0.053 0.000 0.953 388 K CB -0.454 31.994 32.500 -0.087 0.000 0.997 388 K HN 0.352 nan 8.250 nan 0.000 0.477 389 F N 1.807 121.712 119.950 -0.075 0.000 2.411 389 F HA 0.212 4.739 4.527 0.000 0.000 0.350 389 F C 1.026 176.737 175.800 -0.148 0.000 1.114 389 F CA -0.442 57.494 58.000 -0.107 0.000 1.135 389 F CB 0.955 39.900 39.000 -0.091 0.000 1.120 389 F HN 0.151 nan 8.300 nan 0.000 0.495 390 K N 5.450 125.841 120.400 -0.015 0.000 2.244 390 K HA 0.342 4.662 4.320 0.000 0.000 0.263 390 K C -0.655 175.918 176.600 -0.044 0.000 1.103 390 K CA -0.245 56.018 56.287 -0.040 0.000 0.966 390 K CB 0.487 32.972 32.500 -0.025 0.000 1.429 390 K HN 0.528 nan 8.250 nan 0.000 0.434 391 L N 4.912 126.037 121.223 -0.163 0.000 2.410 391 L HA 0.149 4.489 4.340 0.000 0.000 0.273 391 L C -1.540 175.311 176.870 -0.032 0.000 1.152 391 L CA -1.671 53.034 54.840 -0.226 0.000 0.855 391 L CB 0.394 42.070 42.059 -0.638 0.000 1.129 391 L HN 0.324 nan 8.230 nan 0.000 0.463 392 P HA 0.249 nan 4.420 nan 0.000 0.218 392 P C -0.466 176.941 177.300 0.179 0.000 1.793 392 P CA 0.395 63.584 63.100 0.149 0.000 0.941 392 P CB 0.373 32.221 31.700 0.247 0.000 1.919 393 I N -0.205 120.480 120.570 0.193 0.000 3.099 393 I HA 0.213 4.383 4.170 0.000 0.000 0.308 393 I C -1.327 174.957 176.117 0.278 0.000 1.405 393 I CA -1.032 60.413 61.300 0.242 0.000 0.953 393 I CB 2.620 40.788 38.000 0.280 0.000 1.324 393 I HN -0.158 nan 8.210 nan 0.000 0.495 394 Q N 5.124 125.002 119.800 0.131 0.000 2.259 394 Q HA 0.204 4.544 4.340 0.000 0.000 0.249 394 Q C 0.253 175.921 176.000 -0.553 0.000 0.914 394 Q CA -0.510 55.245 55.803 -0.081 0.000 0.904 394 Q CB 1.597 30.314 28.738 -0.035 0.000 1.213 394 Q HN 0.757 nan 8.270 nan 0.000 0.428 395 K N 2.100 121.723 120.400 -1.296 0.000 2.107 395 K HA -0.299 4.021 4.320 0.000 0.000 0.211 395 K C 0.922 177.099 176.600 -0.705 0.000 1.049 395 K CA 2.382 57.447 56.287 -2.035 0.000 0.927 395 K CB 0.261 32.181 32.500 -0.966 0.000 0.714 395 K HN 0.642 nan 8.250 nan 0.000 0.452 396 E N -0.192 119.802 120.200 -0.344 0.000 2.012 396 E HA -0.146 4.204 4.350 0.000 0.000 0.197 396 E C 2.078 178.672 176.600 -0.011 0.000 1.007 396 E CA 2.161 58.486 56.400 -0.125 0.000 0.816 396 E CB -0.629 29.036 29.700 -0.058 0.000 0.762 396 E HN 0.298 nan 8.360 nan 0.000 0.451 397 T N 0.802 115.411 114.554 0.091 0.000 2.580 397 T HA -0.252 4.098 4.350 0.000 0.000 0.265 397 T C 1.357 176.312 174.700 0.425 0.000 1.063 397 T CA 1.501 63.793 62.100 0.319 0.000 1.170 397 T CB -0.764 68.299 68.868 0.324 0.000 0.863 397 T HN 0.390 nan 8.240 nan 0.000 0.418 398 W N 2.083 123.500 121.300 0.193 0.000 2.290 398 W HA -0.222 4.438 4.660 0.000 0.000 0.318 398 W C 1.741 178.403 176.519 0.239 0.000 1.248 398 W CA 1.678 59.172 57.345 0.249 0.000 1.263 398 W CB -0.226 29.442 29.460 0.346 0.000 1.147 398 W HN 0.442 nan 8.180 nan 0.000 0.494 399 E N -0.911 119.398 120.200 0.182 0.000 2.515 399 E HA -0.135 4.215 4.350 0.000 0.000 0.201 399 E C 1.397 177.880 176.600 -0.194 0.000 1.071 399 E CA 1.335 57.738 56.400 0.006 0.000 0.880 399 E CB -0.093 29.597 29.700 -0.016 0.000 0.828 399 E HN 0.289 nan 8.360 nan 0.000 0.540 400 T N -4.560 109.786 114.554 -0.346 0.000 3.091 400 T HA 0.139 4.489 4.350 0.000 0.000 0.277 400 T C 0.563 174.597 174.700 -1.110 0.000 0.996 400 T CA -0.588 61.026 62.100 -0.810 0.000 0.897 400 T CB -0.185 68.062 68.868 -1.035 0.000 1.109 400 T HN 0.240 nan 8.240 nan 0.000 0.534 401 W N -0.442 120.817 121.300 -0.068 0.000 1.868 401 W HA 0.367 5.027 4.660 0.000 0.000 0.203 401 W C 1.740 178.214 176.519 -0.076 0.000 0.857 401 W CA -1.230 56.120 57.345 0.009 0.000 0.992 401 W CB -0.288 29.256 29.460 0.139 0.000 0.847 401 W HN 0.197 nan 8.180 nan 0.000 0.579 402 W N 2.812 123.804 121.300 -0.513 0.000 2.331 402 W HA -0.204 4.457 4.660 0.000 0.000 0.291 402 W C 1.481 177.866 176.519 -0.224 0.000 1.214 402 W CA 2.602 59.406 57.345 -0.902 0.000 1.228 402 W CB -1.731 26.460 29.460 -2.115 0.000 1.135 402 W HN -0.038 nan 8.180 nan 0.000 0.537 403 T N -0.550 113.325 114.554 -1.132 0.000 2.737 403 T HA -0.169 4.181 4.350 0.000 0.000 0.265 403 T C 1.387 175.953 174.700 -0.223 0.000 1.038 403 T CA 1.419 62.988 62.100 -0.885 0.000 1.144 403 T CB -0.919 67.446 68.868 -0.838 0.000 0.866 403 T HN 0.185 nan 8.240 nan 0.000 0.434 404 E N 0.460 120.542 120.200 -0.197 0.000 2.428 404 E HA 0.017 4.367 4.350 0.000 0.000 0.199 404 E C -0.087 176.102 176.600 -0.685 0.000 1.172 404 E CA 0.394 56.588 56.400 -0.343 0.000 0.941 404 E CB -0.114 29.358 29.700 -0.381 0.000 1.001 404 E HN 0.784 nan 8.360 nan 0.000 0.501 405 Y N -2.964 117.357 120.300 0.036 0.000 2.472 405 Y HA 0.064 4.614 4.550 0.000 0.000 0.283 405 Y C 0.742 176.687 175.900 0.075 0.000 1.038 405 Y CA -0.827 57.302 58.100 0.048 0.000 1.126 405 Y CB 0.029 38.523 38.460 0.057 0.000 1.374 405 Y HN 0.134 nan 8.280 nan 0.000 0.576 406 W N 3.039 124.385 121.300 0.076 0.000 2.148 406 W HA 0.164 4.824 4.660 0.000 0.000 0.347 406 W C 0.584 177.097 176.519 -0.011 0.000 1.288 406 W CA 1.231 58.626 57.345 0.082 0.000 1.252 406 W CB 1.230 30.783 29.460 0.155 0.000 1.156 406 W HN 0.203 nan 8.180 nan 0.000 0.580 407 Q N 2.724 122.321 119.800 -0.338 0.000 1.985 407 Q HA 0.235 4.575 4.340 0.000 0.000 0.221 407 Q C 0.254 176.079 176.000 -0.292 0.000 0.728 407 Q CA 0.168 55.835 55.803 -0.227 0.000 0.882 407 Q CB 0.276 28.860 28.738 -0.256 0.000 1.203 407 Q HN 0.406 nan 8.270 nan 0.000 0.441 408 A N -0.145 122.332 122.820 -0.571 0.000 2.386 408 A HA 0.358 4.678 4.320 0.000 0.000 0.246 408 A C 1.236 178.703 177.584 -0.195 0.000 1.089 408 A CA 0.580 52.266 52.037 -0.584 0.000 0.790 408 A CB 0.190 18.392 19.000 -1.329 0.000 1.042 408 A HN 0.417 nan 8.150 nan 0.000 0.497 409 T N -1.647 112.704 114.554 -0.340 0.000 2.976 409 T HA 0.041 4.391 4.350 0.000 0.000 0.257 409 T C 0.763 175.545 174.700 0.137 0.000 1.051 409 T CA 0.598 62.662 62.100 -0.061 0.000 1.141 409 T CB -0.353 68.496 68.868 -0.033 0.000 0.881 409 T HN 0.736 nan 8.240 nan 0.000 0.461 410 W N 0.813 122.342 121.300 0.382 0.000 2.183 410 W HA 0.717 5.377 4.660 0.000 0.000 0.348 410 W C -0.793 176.043 176.519 0.529 0.000 1.257 410 W CA -1.466 56.109 57.345 0.384 0.000 1.324 410 W CB 0.357 30.044 29.460 0.380 0.000 1.144 410 W HN 0.006 nan 8.180 nan 0.000 0.622 411 I N 2.317 123.396 120.570 0.848 0.000 2.533 411 I HA 0.265 4.435 4.170 0.000 0.000 0.290 411 I C -2.203 174.180 176.117 0.443 0.000 1.056 411 I CA -2.216 59.462 61.300 0.629 0.000 1.057 411 I CB 2.515 40.685 38.000 0.284 0.000 1.240 411 I HN 0.068 nan 8.210 nan 0.000 0.423 412 P HA 0.364 nan 4.420 nan 0.000 0.283 412 P C -1.257 176.011 177.300 -0.053 0.000 1.278 412 P CA -0.775 62.489 63.100 0.274 0.000 0.834 412 P CB 0.702 32.663 31.700 0.435 0.000 1.150 413 E N 0.342 120.537 120.200 -0.009 0.000 2.301 413 E HA 0.394 4.744 4.350 0.000 0.000 0.275 413 E C -0.947 175.639 176.600 -0.023 0.000 1.030 413 E CA -0.226 56.055 56.400 -0.198 0.000 0.852 413 E CB 0.684 30.328 29.700 -0.095 0.000 1.060 413 E HN 0.440 nan 8.360 nan 0.000 0.401 414 W N 1.299 122.495 121.300 -0.173 0.000 3.296 414 W HA 0.388 5.048 4.660 0.000 0.000 0.314 414 W C -1.218 175.046 176.519 -0.425 0.000 1.238 414 W CA -0.920 56.253 57.345 -0.287 0.000 1.193 414 W CB 0.260 29.439 29.460 -0.468 0.000 1.383 414 W HN 0.474 nan 8.180 nan 0.000 0.545 415 E N 1.174 121.280 120.200 -0.156 0.000 2.359 415 E HA 0.745 5.095 4.350 0.000 0.000 0.266 415 E C -1.671 174.650 176.600 -0.466 0.000 0.920 415 E CA -1.097 55.146 56.400 -0.262 0.000 0.788 415 E CB 2.323 31.982 29.700 -0.069 0.000 1.279 415 E HN 0.304 nan 8.360 nan 0.000 0.438 416 F N 0.709 120.683 119.950 0.041 0.000 2.421 416 F HA 0.653 5.180 4.527 0.000 0.000 0.337 416 F C 0.148 175.964 175.800 0.026 0.000 1.105 416 F CA -0.678 57.330 58.000 0.012 0.000 1.049 416 F CB 1.875 40.891 39.000 0.027 0.000 1.139 416 F HN 0.307 nan 8.300 nan 0.000 0.479 417 V N 2.095 122.108 119.914 0.166 0.000 3.156 417 V HA 0.531 4.651 4.120 0.000 0.000 0.306 417 V C -1.768 174.391 176.094 0.108 0.000 1.468 417 V CA -0.709 61.662 62.300 0.118 0.000 1.047 417 V CB 2.713 34.583 31.823 0.079 0.000 1.078 417 V HN 0.878 nan 8.190 nan 0.000 0.468 418 N N -0.224 118.528 118.700 0.087 0.000 2.262 418 N HA 0.791 5.531 4.740 0.000 0.000 0.295 418 N C -1.075 174.475 175.510 0.065 0.000 1.161 418 N CA 0.165 53.261 53.050 0.076 0.000 0.767 418 N CB 2.485 41.011 38.487 0.064 0.000 1.499 418 N HN 0.953 nan 8.380 nan 0.000 0.476 419 T N -0.524 114.065 114.554 0.057 0.000 2.912 419 T HA 0.688 5.038 4.350 0.000 0.000 0.288 419 T C -2.656 172.051 174.700 0.011 0.000 1.030 419 T CA -1.403 60.723 62.100 0.044 0.000 1.020 419 T CB 1.736 70.641 68.868 0.060 0.000 1.056 419 T HN 0.404 nan 8.240 nan 0.000 0.480 420 P HA 0.481 nan 4.420 nan 0.000 0.289 420 P C -2.357 174.883 177.300 -0.101 0.000 1.300 420 P CA -2.013 61.048 63.100 -0.065 0.000 0.828 420 P CB 0.738 32.381 31.700 -0.096 0.000 1.235 421 P HA -0.068 nan 4.420 nan 0.000 0.222 421 P C 1.530 178.711 177.300 -0.198 0.000 1.147 421 P CA 0.760 63.796 63.100 -0.108 0.000 0.790 421 P CB -0.134 31.510 31.700 -0.093 0.000 0.780 422 L N -1.137 119.855 121.223 -0.385 0.000 1.989 422 L HA -0.172 4.168 4.340 0.000 0.000 0.211 422 L C 2.388 178.801 176.870 -0.761 0.000 1.071 422 L CA 1.976 56.304 54.840 -0.853 0.000 0.749 422 L CB -1.605 39.642 42.059 -1.352 0.000 0.890 422 L HN -0.098 nan 8.230 nan 0.000 0.431 423 V N -0.844 118.840 119.914 -0.382 0.000 2.379 423 V HA -0.098 4.022 4.120 0.000 0.000 0.243 423 V C 2.569 178.717 176.094 0.090 0.000 1.035 423 V CA 1.665 63.956 62.300 -0.015 0.000 1.035 423 V CB -1.125 30.757 31.823 0.099 0.000 0.673 423 V HN 0.473 nan 8.190 nan 0.000 0.457 424 K N 0.117 120.543 120.400 0.044 0.000 2.616 424 K HA 0.049 4.370 4.320 0.000 0.000 0.192 424 K C 1.646 178.332 176.600 0.144 0.000 1.031 424 K CA 0.726 57.069 56.287 0.093 0.000 1.004 424 K CB -0.851 31.671 32.500 0.037 0.000 0.810 424 K HN 0.322 nan 8.250 nan 0.000 0.497 425 L N -0.444 120.872 121.223 0.155 0.000 2.633 425 L HA 0.100 4.441 4.340 0.000 0.000 0.235 425 L C 1.256 178.450 176.870 0.541 0.000 1.163 425 L CA 1.195 56.189 54.840 0.256 0.000 0.859 425 L CB -1.187 40.974 42.059 0.171 0.000 0.973 425 L HN 0.766 nan 8.230 nan 0.000 0.451 426 W N -1.853 119.547 121.300 0.166 0.000 1.619 426 W HA -0.370 4.290 4.660 0.000 0.000 0.250 426 W C -0.774 175.743 176.519 -0.002 0.000 1.014 426 W CA -0.075 57.307 57.345 0.062 0.000 0.427 426 W CB -1.430 28.037 29.460 0.011 0.000 2.027 426 W HN 0.111 nan 8.180 nan 0.000 1.216 427 Y N 1.741 122.097 120.300 0.093 0.000 2.880 427 Y HA 0.417 4.967 4.550 0.000 0.000 0.329 427 Y C 1.609 177.594 175.900 0.141 0.000 1.156 427 Y CA 1.164 59.286 58.100 0.038 0.000 1.348 427 Y CB 0.089 38.656 38.460 0.178 0.000 1.280 427 Y HN 0.169 nan 8.280 nan 0.000 0.516 428 Q N 2.555 122.400 119.800 0.076 0.000 2.045 428 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 428 Q C 1.157 177.268 176.000 0.185 0.000 0.991 428 Q CA 1.585 57.458 55.803 0.118 0.000 0.851 428 Q CB -1.309 27.419 28.738 -0.017 0.000 0.911 428 Q HN 0.786 nan 8.270 nan 0.000 0.418 429 L N 2.036 123.324 121.223 0.108 0.000 2.927 429 L HA -0.007 4.333 4.340 0.000 0.000 0.292 429 L C 0.429 177.334 176.870 0.058 0.000 1.088 429 L CA 0.283 55.154 54.840 0.052 0.000 0.969 429 L CB -0.684 41.384 42.059 0.014 0.000 1.399 429 L HN 0.634 nan 8.230 nan 0.000 0.458 430 E N 0.000 120.210 120.200 0.017 0.000 2.725 430 E HA 0.000 4.350 4.350 0.000 0.000 0.291 430 E CA 0.000 56.340 56.400 -0.099 0.000 0.976 430 E CB 0.000 29.751 29.700 0.084 0.000 0.812 430 E HN 0.000 nan 8.360 nan 0.000 0.440