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 3duf_1_A DATA FIRST_RESID 4 DATA SEQUENCE TFQFPFAEQL EKVAEQFPTF QILNEEGEVV NEEAMPELSD EQLKELMRRM DATA SEQUENCE VYTRILDQRS ISLNRQGRLG FYAPTAGQEA SQIASHFALE KEDFILPGYR DATA SEQUENCE DVPQIIWHGL PLYQAFLFSR GHFHGNQIPE GVNVLPPQII IGAQYIQAAG DATA SEQUENCE VALGLKMRGK KAVAITYTGD GGTSQGDFYE GINFAGAFKA PAIFVVQNNR DATA SEQUENCE FAISTPVEKQ TVAKTLAQKA VAAGIPGIQV DGMDPLAVYA AVKAARERAI DATA SEQUENCE NGEGPTLIET LCFRYGPHTM SGDDPTRYRS KELENEWAKK DPLVRFRKFL DATA SEQUENCE EAKGLWSEEE ENNVIEQAKE EIKEAIKKAD ETPKQKVTDL ISIMFEELPF DATA SEQUENCE NLKEQYEIYK EKESK 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.735 174.700 0.058 0.000 1.109 4 T CA 0.000 62.127 62.100 0.045 0.000 1.349 4 T CB 0.000 68.879 68.868 0.018 0.000 0.612 5 F N 5.567 125.461 119.950 -0.093 0.000 2.422 5 F HA 0.737 5.371 4.527 0.179 0.000 0.333 5 F C -0.305 175.366 175.800 -0.216 0.000 1.095 5 F CA -0.581 57.313 58.000 -0.177 0.000 1.038 5 F CB 1.497 40.350 39.000 -0.245 0.000 1.156 5 F HN 0.563 nan 8.300 nan 0.000 0.483 6 Q N 5.743 124.750 119.800 -1.322 0.000 2.331 6 Q HA 0.353 4.801 4.340 0.179 0.000 0.267 6 Q C -1.822 173.388 176.000 -1.318 0.000 1.006 6 Q CA -0.541 54.679 55.803 -0.971 0.000 0.818 6 Q CB 1.287 29.708 28.738 -0.528 0.000 1.276 6 Q HN 0.602 nan 8.270 nan 0.000 0.450 7 F N 3.556 123.004 119.950 -0.837 0.000 2.384 7 F HA 0.317 4.951 4.527 0.179 0.000 0.338 7 F C -1.275 174.062 175.800 -0.771 0.000 1.103 7 F CA -1.899 55.592 58.000 -0.849 0.000 1.157 7 F CB 1.094 39.302 39.000 -1.320 0.000 1.167 7 F HN 0.428 nan 8.300 nan 0.000 0.529 8 P HA 0.020 nan 4.420 nan 0.000 0.226 8 P C 0.425 177.756 177.300 0.050 0.000 1.783 8 P CA 0.286 63.323 63.100 -0.105 0.000 0.980 8 P CB -0.449 31.237 31.700 -0.024 0.000 1.967 9 F N 1.039 121.033 119.950 0.072 0.000 2.259 9 F HA -0.002 4.632 4.527 0.178 0.000 0.298 9 F C 2.506 178.323 175.800 0.029 0.000 1.088 9 F CA 0.618 58.647 58.000 0.048 0.000 1.358 9 F CB -1.453 37.571 39.000 0.039 0.000 1.040 9 F HN 0.178 nan 8.300 nan 0.000 0.505 10 A N -0.311 122.629 122.820 0.200 0.000 1.897 10 A HA -0.180 4.248 4.320 0.179 0.000 0.215 10 A C 2.240 179.878 177.584 0.091 0.000 1.181 10 A CA 1.541 53.647 52.037 0.116 0.000 0.620 10 A CB -0.798 18.247 19.000 0.074 0.000 0.821 10 A HN 0.374 nan 8.150 nan 0.000 0.443 11 E N -0.500 119.749 120.200 0.081 0.000 2.110 11 E HA -0.265 4.193 4.350 0.179 0.000 0.193 11 E C 2.186 178.837 176.600 0.085 0.000 0.988 11 E CA 1.278 57.718 56.400 0.066 0.000 0.804 11 E CB -0.158 29.572 29.700 0.049 0.000 0.745 11 E HN 0.746 nan 8.360 nan 0.000 0.458 12 Q N 0.295 120.166 119.800 0.118 0.000 2.061 12 Q HA -0.184 4.264 4.340 0.179 0.000 0.204 12 Q C 2.317 178.377 176.000 0.100 0.000 0.984 12 Q CA 1.480 57.357 55.803 0.125 0.000 0.846 12 Q CB -0.053 28.795 28.738 0.184 0.000 0.902 12 Q HN 0.375 nan 8.270 nan 0.000 0.421 13 L N 0.240 121.518 121.223 0.091 0.000 2.201 13 L HA -0.144 4.304 4.340 0.179 0.000 0.212 13 L C 2.288 179.199 176.870 0.069 0.000 1.105 13 L CA 0.912 55.792 54.840 0.067 0.000 0.775 13 L CB -0.232 41.856 42.059 0.048 0.000 0.913 13 L HN 0.269 nan 8.230 nan 0.000 0.440 14 E N 0.333 120.574 120.200 0.069 0.000 2.112 14 E HA -0.149 4.309 4.350 0.179 0.000 0.190 14 E C 2.090 178.732 176.600 0.070 0.000 0.979 14 E CA 0.940 57.378 56.400 0.063 0.000 0.814 14 E CB 0.215 29.947 29.700 0.052 0.000 0.762 14 E HN 0.048 nan 8.360 nan 0.000 0.460 15 K N 0.176 120.619 120.400 0.072 0.000 2.148 15 K HA -0.055 4.373 4.320 0.179 0.000 0.204 15 K C 2.166 178.820 176.600 0.091 0.000 1.050 15 K CA 1.266 57.595 56.287 0.069 0.000 0.942 15 K CB -0.616 31.922 32.500 0.063 0.000 0.724 15 K HN 0.337 nan 8.250 nan 0.000 0.446 16 V N -1.468 118.519 119.914 0.123 0.000 2.591 16 V HA 0.038 4.265 4.120 0.179 0.000 0.249 16 V C 2.232 178.497 176.094 0.284 0.000 1.053 16 V CA 1.484 63.905 62.300 0.201 0.000 1.068 16 V CB -0.825 31.113 31.823 0.191 0.000 0.689 16 V HN 0.097 nan 8.190 nan 0.000 0.462 17 A N 0.434 123.368 122.820 0.190 0.000 1.933 17 A HA -0.196 4.232 4.320 0.179 0.000 0.218 17 A C 2.125 179.812 177.584 0.173 0.000 1.175 17 A CA 1.907 54.058 52.037 0.190 0.000 0.628 17 A CB -0.699 18.367 19.000 0.110 0.000 0.814 17 A HN 0.666 nan 8.150 nan 0.000 0.444 18 E N -0.477 119.788 120.200 0.107 0.000 2.265 18 E HA -0.162 4.296 4.350 0.179 0.000 0.196 18 E C 1.449 178.055 176.600 0.011 0.000 0.996 18 E CA 0.855 57.289 56.400 0.057 0.000 0.832 18 E CB -0.017 29.705 29.700 0.036 0.000 0.756 18 E HN 0.503 nan 8.360 nan 0.000 0.491 19 Q N -0.804 118.986 119.800 -0.016 0.000 2.444 19 Q HA 0.037 4.485 4.340 0.179 0.000 0.206 19 Q C -0.291 175.318 176.000 -0.652 0.000 0.948 19 Q CA 0.512 56.139 55.803 -0.292 0.000 0.946 19 Q CB 0.337 28.863 28.738 -0.354 0.000 1.027 19 Q HN 0.221 nan 8.270 nan 0.000 0.513 20 F N 1.347 121.319 119.950 0.036 0.000 2.566 20 F HA 0.287 4.875 4.527 0.102 0.000 0.347 20 F C -1.977 173.855 175.800 0.054 0.000 1.515 20 F CA -2.075 55.951 58.000 0.044 0.000 1.103 20 F CB 1.004 40.030 39.000 0.044 0.000 1.385 20 F HN -0.121 nan 8.300 nan 0.000 0.560 21 P HA 0.136 nan 4.420 nan 0.000 0.274 21 P C -0.152 177.243 177.300 0.159 0.000 1.237 21 P CA -0.129 63.046 63.100 0.124 0.000 0.793 21 P CB 1.072 32.822 31.700 0.084 0.000 0.977 22 T N 2.407 117.046 114.554 0.140 0.000 2.779 22 T HA 0.163 4.620 4.350 0.179 0.000 0.296 22 T C -0.078 174.731 174.700 0.182 0.000 0.938 22 T CA 0.195 62.386 62.100 0.153 0.000 1.119 22 T CB -0.488 68.441 68.868 0.101 0.000 0.891 22 T HN 0.214 nan 8.240 nan 0.000 0.526 23 F N 4.096 124.078 119.950 0.053 0.000 2.420 23 F HA 0.431 5.022 4.527 0.106 0.000 0.352 23 F C 0.239 176.059 175.800 0.033 0.000 1.108 23 F CA -0.676 57.347 58.000 0.039 0.000 1.162 23 F CB 0.628 39.652 39.000 0.040 0.000 1.118 23 F HN 0.489 nan 8.300 nan 0.000 0.510 24 Q N 6.308 125.722 119.800 -0.644 0.000 2.340 24 Q HA 0.376 4.823 4.340 0.179 0.000 0.276 24 Q C -1.068 174.586 176.000 -0.576 0.000 1.048 24 Q CA -0.725 54.772 55.803 -0.509 0.000 0.832 24 Q CB 1.880 30.491 28.738 -0.213 0.000 1.373 24 Q HN 0.688 nan 8.270 nan 0.000 0.409 25 I N 1.952 122.263 120.570 -0.431 0.000 3.443 25 I HA 0.186 4.464 4.170 0.179 0.000 0.277 25 I C 0.389 176.391 176.117 -0.191 0.000 1.169 25 I CA 0.433 61.554 61.300 -0.297 0.000 1.419 25 I CB 0.256 38.107 38.000 -0.247 0.000 1.331 25 I HN 0.550 nan 8.210 nan 0.000 0.458 26 L N 2.761 123.876 121.223 -0.179 0.000 2.313 26 L HA 0.265 4.713 4.340 0.179 0.000 0.283 26 L C -0.100 176.723 176.870 -0.078 0.000 1.013 26 L CA -0.628 54.136 54.840 -0.128 0.000 0.816 26 L CB 1.431 43.398 42.059 -0.152 0.000 1.236 26 L HN 0.261 nan 8.230 nan 0.000 0.419 27 N N 1.172 119.844 118.700 -0.048 0.000 2.366 27 N HA 0.037 4.885 4.740 0.179 0.000 0.277 27 N C 0.365 175.867 175.510 -0.013 0.000 1.275 27 N CA -0.517 52.512 53.050 -0.034 0.000 0.964 27 N CB 0.431 38.901 38.487 -0.028 0.000 1.167 27 N HN 0.380 nan 8.380 nan 0.000 0.568 28 E N -1.240 118.952 120.200 -0.014 0.000 2.515 28 E HA -0.055 4.403 4.350 0.179 0.000 0.201 28 E C 0.211 176.820 176.600 0.015 0.000 1.071 28 E CA 0.707 57.106 56.400 -0.001 0.000 0.880 28 E CB -0.117 29.571 29.700 -0.021 0.000 0.828 28 E HN 0.485 nan 8.360 nan 0.000 0.540 29 E N -1.114 119.096 120.200 0.017 0.000 2.526 29 E HA 0.175 4.633 4.350 0.179 0.000 0.208 29 E C 1.078 177.708 176.600 0.050 0.000 0.997 29 E CA 0.448 56.865 56.400 0.028 0.000 0.961 29 E CB 1.002 30.712 29.700 0.018 0.000 1.030 29 E HN 0.254 nan 8.360 nan 0.000 0.483 30 G N 1.874 110.712 108.800 0.063 0.000 2.175 30 G HA2 -0.259 3.809 3.960 0.179 0.000 0.244 30 G HA3 -0.259 3.809 3.960 0.179 0.000 0.244 30 G C 0.054 175.048 174.900 0.155 0.000 0.982 30 G CA 0.029 45.200 45.100 0.118 0.000 0.641 30 G HN 0.271 nan 8.290 nan 0.000 0.527 31 E N 0.205 120.456 120.200 0.085 0.000 2.313 31 E HA 0.439 4.896 4.350 0.179 0.000 0.276 31 E C 0.284 176.917 176.600 0.055 0.000 1.031 31 E CA -0.604 55.845 56.400 0.082 0.000 0.857 31 E CB 2.002 31.728 29.700 0.042 0.000 1.040 31 E HN 0.097 nan 8.360 nan 0.000 0.408 32 V N 3.894 123.857 119.914 0.081 0.000 2.439 32 V HA -0.026 4.202 4.120 0.179 0.000 0.271 32 V C 1.017 177.116 176.094 0.009 0.000 1.040 32 V CA 0.044 62.364 62.300 0.034 0.000 1.002 32 V CB 0.765 32.641 31.823 0.088 0.000 1.000 32 V HN 0.634 nan 8.190 nan 0.000 0.477 33 V N 1.013 120.909 119.914 -0.028 0.000 3.483 33 V HA 0.454 4.682 4.120 0.179 0.000 0.301 33 V C 0.638 176.711 176.094 -0.035 0.000 1.389 33 V CA 0.151 62.434 62.300 -0.028 0.000 1.101 33 V CB -0.060 31.738 31.823 -0.042 0.000 0.971 33 V HN 0.752 nan 8.190 nan 0.000 0.434 34 N N 1.096 119.772 118.700 -0.040 0.000 2.697 34 N HA 0.196 5.044 4.740 0.179 0.000 0.253 34 N C 0.832 176.347 175.510 0.008 0.000 1.604 34 N CA -0.096 52.939 53.050 -0.026 0.000 0.772 34 N CB 1.076 39.510 38.487 -0.088 0.000 1.267 34 N HN 0.206 nan 8.380 nan 0.000 0.510 35 E N 0.892 121.108 120.200 0.026 0.000 2.070 35 E HA -0.231 4.227 4.350 0.179 0.000 0.197 35 E C 1.001 177.635 176.600 0.056 0.000 1.004 35 E CA 1.482 57.909 56.400 0.044 0.000 0.805 35 E CB 0.208 29.933 29.700 0.042 0.000 0.744 35 E HN 0.765 nan 8.360 nan 0.000 0.451 36 E N 0.056 120.290 120.200 0.056 0.000 2.284 36 E HA -0.167 4.290 4.350 0.179 0.000 0.200 36 E C 1.434 178.088 176.600 0.091 0.000 1.008 36 E CA 1.376 57.816 56.400 0.066 0.000 0.829 36 E CB -0.107 29.631 29.700 0.062 0.000 0.744 36 E HN 0.159 nan 8.360 nan 0.000 0.491 37 A N 0.523 123.412 122.820 0.114 0.000 2.469 37 A HA 0.295 4.722 4.320 0.179 0.000 0.245 37 A C 0.792 178.470 177.584 0.157 0.000 1.221 37 A CA -0.453 51.686 52.037 0.171 0.000 0.946 37 A CB 0.048 19.240 19.000 0.320 0.000 1.049 37 A HN 0.245 nan 8.150 nan 0.000 0.529 38 M N 2.927 122.590 119.600 0.106 0.000 2.286 38 M HA 0.153 4.741 4.480 0.179 0.000 0.365 38 M C -2.062 174.314 176.300 0.127 0.000 1.443 38 M CA -1.736 53.623 55.300 0.098 0.000 0.951 38 M CB -0.209 32.444 32.600 0.088 0.000 1.961 38 M HN 0.161 nan 8.290 nan 0.000 0.468 39 P HA 0.114 nan 4.420 nan 0.000 0.274 39 P C -1.432 175.960 177.300 0.152 0.000 1.237 39 P CA -0.216 63.006 63.100 0.202 0.000 0.793 39 P CB 0.228 32.122 31.700 0.323 0.000 0.977 40 E N 2.602 122.899 120.200 0.162 0.000 1.996 40 E HA 0.426 4.884 4.350 0.179 0.000 0.280 40 E C -0.758 175.905 176.600 0.105 0.000 1.092 40 E CA -0.530 55.942 56.400 0.119 0.000 0.862 40 E CB 0.136 29.900 29.700 0.107 0.000 1.066 40 E HN 0.379 nan 8.360 nan 0.000 0.396 41 L N 2.702 123.968 121.223 0.072 0.000 2.438 41 L HA 0.244 4.692 4.340 0.179 0.000 0.270 41 L C 0.228 177.136 176.870 0.062 0.000 0.972 41 L CA -0.904 53.964 54.840 0.046 0.000 0.831 41 L CB 2.273 44.314 42.059 -0.031 0.000 1.273 41 L HN 0.637 nan 8.230 nan 0.000 0.405 42 S N 0.116 115.854 115.700 0.065 0.000 2.606 42 S HA 0.099 4.677 4.470 0.179 0.000 0.257 42 S C 0.598 175.233 174.600 0.058 0.000 1.327 42 S CA -0.523 57.712 58.200 0.058 0.000 0.984 42 S CB 0.867 64.101 63.200 0.056 0.000 0.941 42 S HN 0.622 nan 8.310 nan 0.000 0.576 43 D N 0.599 121.026 120.400 0.045 0.000 2.117 43 D HA -0.100 4.648 4.640 0.179 0.000 0.197 43 D C 1.676 178.012 176.300 0.060 0.000 0.987 43 D CA 1.385 55.409 54.000 0.040 0.000 0.829 43 D CB -0.351 40.464 40.800 0.025 0.000 0.961 43 D HN 0.702 nan 8.370 nan 0.000 0.460 44 E N 0.632 120.872 120.200 0.067 0.000 2.268 44 E HA -0.087 4.371 4.350 0.179 0.000 0.195 44 E C 1.940 178.605 176.600 0.109 0.000 0.995 44 E CA 0.612 57.062 56.400 0.084 0.000 0.836 44 E CB 0.041 29.786 29.700 0.074 0.000 0.763 44 E HN 0.322 nan 8.360 nan 0.000 0.491 45 Q N -0.779 119.090 119.800 0.115 0.000 2.212 45 Q HA 0.036 4.484 4.340 0.179 0.000 0.199 45 Q C 2.010 178.043 176.000 0.056 0.000 0.950 45 Q CA 0.565 56.475 55.803 0.180 0.000 0.863 45 Q CB 0.158 29.024 28.738 0.214 0.000 0.944 45 Q HN 0.309 nan 8.270 nan 0.000 0.465 46 L N 0.479 121.730 121.223 0.047 0.000 2.093 46 L HA -0.175 4.272 4.340 0.179 0.000 0.208 46 L C 2.127 179.031 176.870 0.056 0.000 1.085 46 L CA 1.194 56.073 54.840 0.066 0.000 0.755 46 L CB -0.232 41.899 42.059 0.120 0.000 0.904 46 L HN 0.087 nan 8.230 nan 0.000 0.435 47 K N -0.243 120.203 120.400 0.076 0.000 2.097 47 K HA -0.205 4.223 4.320 0.179 0.000 0.205 47 K C 2.054 178.711 176.600 0.094 0.000 1.050 47 K CA 1.192 57.562 56.287 0.138 0.000 0.938 47 K CB -0.078 32.552 32.500 0.217 0.000 0.718 47 K HN 0.043 nan 8.250 nan 0.000 0.442 48 E N 1.332 121.568 120.200 0.061 0.000 2.150 48 E HA -0.148 4.309 4.350 0.179 0.000 0.193 48 E C 1.685 178.187 176.600 -0.163 0.000 0.985 48 E CA 0.628 57.050 56.400 0.037 0.000 0.814 48 E CB -0.087 29.707 29.700 0.157 0.000 0.752 48 E HN 0.115 nan 8.360 nan 0.000 0.466 49 L N -0.226 120.771 121.223 -0.377 0.000 2.156 49 L HA 0.064 4.511 4.340 0.179 0.000 0.208 49 L C 2.098 178.738 176.870 -0.384 0.000 1.095 49 L CA 1.684 56.118 54.840 -0.676 0.000 0.770 49 L CB -0.563 40.951 42.059 -0.908 0.000 0.914 49 L HN 0.278 nan 8.230 nan 0.000 0.439 50 M N -0.787 118.687 119.600 -0.210 0.000 2.193 50 M HA -0.060 4.528 4.480 0.179 0.000 0.265 50 M C 2.333 178.500 176.300 -0.222 0.000 1.071 50 M CA 1.519 56.659 55.300 -0.267 0.000 1.140 50 M CB -0.377 31.857 32.600 -0.610 0.000 1.369 50 M HN 0.103 nan 8.290 nan 0.000 0.423 51 R N -0.398 120.061 120.500 -0.069 0.000 2.091 51 R HA -0.138 4.309 4.340 0.179 0.000 0.238 51 R C 2.310 178.686 176.300 0.126 0.000 1.136 51 R CA 1.960 58.163 56.100 0.172 0.000 0.959 51 R CB -0.392 30.053 30.300 0.241 0.000 0.856 51 R HN 0.453 nan 8.270 nan 0.000 0.437 52 R N -0.038 120.397 120.500 -0.110 0.000 2.092 52 R HA -0.039 4.409 4.340 0.179 0.000 0.231 52 R C 2.336 178.627 176.300 -0.015 0.000 1.119 52 R CA 1.394 57.328 56.100 -0.276 0.000 0.970 52 R CB -0.142 29.641 30.300 -0.862 0.000 0.864 52 R HN 0.242 nan 8.270 nan 0.000 0.440 53 M N -0.112 119.449 119.600 -0.065 0.000 2.200 53 M HA -0.107 4.480 4.480 0.179 0.000 0.265 53 M C 2.211 178.581 176.300 0.116 0.000 1.066 53 M CA 1.216 56.518 55.300 0.003 0.000 1.127 53 M CB -0.048 32.497 32.600 -0.091 0.000 1.379 53 M HN -0.013 nan 8.290 nan 0.000 0.420 54 V N -0.629 119.366 119.914 0.136 0.000 2.379 54 V HA -0.261 3.966 4.120 0.179 0.000 0.245 54 V C 2.186 178.444 176.094 0.274 0.000 1.044 54 V CA 1.674 64.090 62.300 0.193 0.000 1.036 54 V CB -0.861 31.102 31.823 0.234 0.000 0.664 54 V HN 0.368 nan 8.190 nan 0.000 0.453 55 Y N 1.766 122.185 120.300 0.197 0.000 2.128 55 Y HA -0.265 4.392 4.550 0.179 0.000 0.284 55 Y C 2.646 178.685 175.900 0.232 0.000 1.154 55 Y CA 2.223 60.470 58.100 0.244 0.000 1.149 55 Y CB -0.801 37.882 38.460 0.372 0.000 0.976 55 Y HN 0.243 nan 8.280 nan 0.000 0.505 56 T N 0.188 115.085 114.554 0.572 0.000 2.867 56 T HA -0.161 4.296 4.350 0.179 0.000 0.268 56 T C 1.860 176.721 174.700 0.269 0.000 1.057 56 T CA 1.506 63.859 62.100 0.422 0.000 1.136 56 T CB -0.223 68.854 68.868 0.350 0.000 0.874 56 T HN 0.136 nan 8.240 nan 0.000 0.466 57 R N 1.154 121.788 120.500 0.223 0.000 2.090 57 R HA 0.085 4.533 4.340 0.179 0.000 0.228 57 R C 2.027 178.412 176.300 0.143 0.000 1.110 57 R CA 1.072 57.275 56.100 0.172 0.000 0.973 57 R CB -0.699 29.696 30.300 0.158 0.000 0.869 57 R HN 0.267 nan 8.270 nan 0.000 0.440 58 I N 0.562 121.209 120.570 0.129 0.000 2.439 58 I HA -0.156 4.122 4.170 0.179 0.000 0.251 58 I C 1.964 178.112 176.117 0.051 0.000 1.139 58 I CA 0.679 62.015 61.300 0.060 0.000 1.438 58 I CB -1.019 36.977 38.000 -0.007 0.000 1.085 58 I HN 0.232 nan 8.210 nan 0.000 0.427 59 L N 1.394 122.681 121.223 0.107 0.000 2.017 59 L HA -0.229 4.218 4.340 0.179 0.000 0.208 59 L C 2.112 179.034 176.870 0.087 0.000 1.073 59 L CA 2.067 56.981 54.840 0.123 0.000 0.745 59 L CB -0.814 41.374 42.059 0.215 0.000 0.894 59 L HN 0.183 nan 8.230 nan 0.000 0.432 60 D N -1.318 119.161 120.400 0.131 0.000 2.104 60 D HA -0.248 4.500 4.640 0.179 0.000 0.194 60 D C 2.134 178.471 176.300 0.061 0.000 0.994 60 D CA 1.527 55.617 54.000 0.150 0.000 0.830 60 D CB -0.022 40.898 40.800 0.200 0.000 0.959 60 D HN 0.517 nan 8.370 nan 0.000 0.452 61 Q N -0.823 119.011 119.800 0.056 0.000 2.084 61 Q HA -0.124 4.323 4.340 0.179 0.000 0.202 61 Q C 2.264 178.246 176.000 -0.029 0.000 0.978 61 Q CA 0.941 56.759 55.803 0.025 0.000 0.844 61 Q CB 0.084 28.841 28.738 0.032 0.000 0.898 61 Q HN 0.210 nan 8.270 nan 0.000 0.426 62 R N -0.053 120.420 120.500 -0.045 0.000 2.073 62 R HA 0.021 4.469 4.340 0.179 0.000 0.229 62 R C 2.311 178.505 176.300 -0.176 0.000 1.120 62 R CA 0.948 56.995 56.100 -0.088 0.000 0.967 62 R CB -0.804 29.458 30.300 -0.063 0.000 0.862 62 R HN 0.133 nan 8.270 nan 0.000 0.436 63 S N 1.369 116.924 115.700 -0.242 0.000 2.383 63 S HA -0.077 4.501 4.470 0.179 0.000 0.229 63 S C 2.074 176.399 174.600 -0.459 0.000 1.030 63 S CA 1.055 58.955 58.200 -0.500 0.000 1.002 63 S CB -0.201 62.414 63.200 -0.975 0.000 0.829 63 S HN 0.221 nan 8.310 nan 0.000 0.467 64 I N 0.649 121.063 120.570 -0.260 0.000 2.233 64 I HA -0.145 4.132 4.170 0.179 0.000 0.243 64 I C 2.688 178.746 176.117 -0.098 0.000 1.093 64 I CA 1.032 62.271 61.300 -0.103 0.000 1.380 64 I CB -0.433 37.570 38.000 0.005 0.000 1.067 64 I HN 0.310 nan 8.210 nan 0.000 0.413 65 S N 1.342 116.982 115.700 -0.099 0.000 2.353 65 S HA -0.179 4.399 4.470 0.179 0.000 0.222 65 S C 2.111 176.643 174.600 -0.112 0.000 1.035 65 S CA 1.464 59.612 58.200 -0.085 0.000 1.025 65 S CB -0.439 62.715 63.200 -0.077 0.000 0.902 65 S HN 0.334 nan 8.310 nan 0.000 0.440 66 L N 2.088 123.211 121.223 -0.167 0.000 2.127 66 L HA -0.133 4.314 4.340 0.179 0.000 0.211 66 L C 2.753 179.524 176.870 -0.165 0.000 1.089 66 L CA 1.560 56.283 54.840 -0.194 0.000 0.757 66 L CB -0.781 41.093 42.059 -0.308 0.000 0.899 66 L HN 0.538 nan 8.230 nan 0.000 0.434 67 N N 0.859 119.464 118.700 -0.159 0.000 2.216 67 N HA -0.167 4.681 4.740 0.179 0.000 0.183 67 N C 1.973 177.446 175.510 -0.062 0.000 1.017 67 N CA 1.063 54.051 53.050 -0.102 0.000 0.861 67 N CB 0.094 38.536 38.487 -0.076 0.000 0.986 67 N HN 0.301 nan 8.380 nan 0.000 0.428 68 R N 0.301 120.767 120.500 -0.058 0.000 2.148 68 R HA 0.005 4.453 4.340 0.179 0.000 0.227 68 R C 1.905 178.181 176.300 -0.040 0.000 1.103 68 R CA 1.034 57.112 56.100 -0.038 0.000 0.983 68 R CB -0.011 30.271 30.300 -0.031 0.000 0.874 68 R HN 0.447 nan 8.270 nan 0.000 0.451 69 Q N -0.676 119.090 119.800 -0.056 0.000 2.444 69 Q HA 0.070 4.517 4.340 0.179 0.000 0.206 69 Q C 0.776 176.747 176.000 -0.048 0.000 0.948 69 Q CA 0.550 56.321 55.803 -0.052 0.000 0.946 69 Q CB 0.757 29.455 28.738 -0.066 0.000 1.027 69 Q HN 0.543 nan 8.270 nan 0.000 0.513 70 G N 1.419 110.190 108.800 -0.049 0.000 2.148 70 G HA2 -0.330 3.737 3.960 0.179 0.000 0.254 70 G HA3 -0.330 3.737 3.960 0.179 0.000 0.254 70 G C 0.702 175.572 174.900 -0.050 0.000 0.981 70 G CA 0.397 45.474 45.100 -0.039 0.000 0.670 70 G HN 0.341 nan 8.290 nan 0.000 0.528 71 R N -0.995 119.457 120.500 -0.079 0.000 2.300 71 R HA 0.497 4.945 4.340 0.179 0.000 0.199 71 R C 0.822 177.046 176.300 -0.127 0.000 0.920 71 R CA 0.365 56.405 56.100 -0.100 0.000 1.046 71 R CB 0.323 30.545 30.300 -0.130 0.000 0.984 71 R HN 0.427 nan 8.270 nan 0.000 0.493 72 L N -1.668 119.484 121.223 -0.118 0.000 2.376 72 L HA 0.490 4.937 4.340 0.179 0.000 0.258 72 L C 0.453 177.302 176.870 -0.036 0.000 1.013 72 L CA -0.925 53.852 54.840 -0.104 0.000 0.822 72 L CB 2.133 44.081 42.059 -0.186 0.000 1.388 72 L HN 0.035 nan 8.230 nan 0.000 0.413 73 G N 0.174 108.980 108.800 0.010 0.000 3.329 73 G HA2 0.158 4.225 3.960 0.179 0.000 0.180 73 G HA3 0.158 4.225 3.960 0.179 0.000 0.180 73 G C -0.596 174.355 174.900 0.085 0.000 1.640 73 G CA -0.306 44.820 45.100 0.044 0.000 1.018 73 G HN 0.393 nan 8.290 nan 0.000 0.581 74 F N 0.717 120.654 119.950 -0.022 0.000 2.629 74 F HA 0.423 5.057 4.527 0.178 0.000 0.377 74 F C -0.755 175.117 175.800 0.120 0.000 1.101 74 F CA -0.406 57.593 58.000 -0.002 0.000 1.301 74 F CB 0.220 39.171 39.000 -0.082 0.000 1.062 74 F HN 0.318 nan 8.300 nan 0.000 0.583 75 Y N 4.787 124.485 120.300 -1.004 0.000 2.436 75 Y HA 0.572 5.230 4.550 0.180 0.000 0.327 75 Y C -1.660 173.801 175.900 -0.732 0.000 1.138 75 Y CA -1.255 56.410 58.100 -0.726 0.000 1.042 75 Y CB 1.118 39.408 38.460 -0.283 0.000 1.302 75 Y HN 0.851 nan 8.280 nan 0.000 0.439 76 A N 7.737 129.705 122.820 -1.420 0.000 2.293 76 A HA 0.705 5.132 4.320 0.179 0.000 0.312 76 A C -2.957 174.007 177.584 -1.032 0.000 1.309 76 A CA -1.962 49.519 52.037 -0.927 0.000 0.839 76 A CB 0.329 19.095 19.000 -0.390 0.000 1.155 76 A HN 0.497 nan 8.150 nan 0.000 0.501 77 P HA 0.037 nan 4.420 nan 0.000 0.264 77 P C 0.966 178.151 177.300 -0.192 0.000 1.183 77 P CA 0.674 63.605 63.100 -0.282 0.000 0.763 77 P CB 0.753 32.401 31.700 -0.086 0.000 0.807 78 T N -0.759 113.759 114.554 -0.060 0.000 3.044 78 T HA 0.355 4.812 4.350 0.179 0.000 0.260 78 T C 0.737 175.425 174.700 -0.020 0.000 1.019 78 T CA -0.236 61.831 62.100 -0.056 0.000 0.921 78 T CB -0.075 68.784 68.868 -0.016 0.000 1.053 78 T HN 0.378 nan 8.240 nan 0.000 0.533 79 A N 0.706 123.546 122.820 0.034 0.000 2.548 79 A HA 0.543 4.971 4.320 0.179 0.000 0.247 79 A C 1.678 179.220 177.584 -0.070 0.000 1.067 79 A CA 0.467 52.556 52.037 0.086 0.000 0.757 79 A CB -1.065 18.057 19.000 0.202 0.000 0.996 79 A HN 1.491 nan 8.150 nan 0.000 0.504 80 G N 1.488 110.247 108.800 -0.068 0.000 2.238 80 G HA2 -0.215 3.852 3.960 0.179 0.000 0.217 80 G HA3 -0.215 3.852 3.960 0.179 0.000 0.217 80 G C 0.487 175.287 174.900 -0.166 0.000 0.996 80 G CA 0.402 45.286 45.100 -0.360 0.000 0.632 80 G HN 0.779 nan 8.290 nan 0.000 0.503 81 Q N 0.038 119.773 119.800 -0.109 0.000 2.201 81 Q HA 0.360 4.808 4.340 0.179 0.000 0.236 81 Q C 1.359 177.347 176.000 -0.021 0.000 0.857 81 Q CA -0.024 55.739 55.803 -0.067 0.000 1.025 81 Q CB 0.464 29.145 28.738 -0.094 0.000 1.124 81 Q HN 0.540 nan 8.270 nan 0.000 0.473 82 E N 1.186 121.389 120.200 0.004 0.000 2.106 82 E HA -0.149 4.308 4.350 0.179 0.000 0.192 82 E C 1.864 178.452 176.600 -0.020 0.000 0.984 82 E CA 1.301 57.707 56.400 0.010 0.000 0.806 82 E CB -0.019 29.699 29.700 0.029 0.000 0.750 82 E HN 0.424 nan 8.360 nan 0.000 0.458 83 A N 0.884 123.688 122.820 -0.027 0.000 1.841 83 A HA -0.197 4.230 4.320 0.179 0.000 0.214 83 A C 2.307 179.893 177.584 0.003 0.000 1.195 83 A CA 2.057 54.061 52.037 -0.055 0.000 0.611 83 A CB -0.977 17.993 19.000 -0.050 0.000 0.835 83 A HN 0.341 nan 8.150 nan 0.000 0.443 84 S N -0.640 115.082 115.700 0.036 0.000 2.469 84 S HA -0.197 4.380 4.470 0.179 0.000 0.238 84 S C 1.785 176.455 174.600 0.117 0.000 0.998 84 S CA 1.512 59.763 58.200 0.085 0.000 0.957 84 S CB -0.311 62.940 63.200 0.085 0.000 0.764 84 S HN 0.707 nan 8.310 nan 0.000 0.514 85 Q N -0.091 119.740 119.800 0.051 0.000 2.263 85 Q HA 0.232 4.679 4.340 0.179 0.000 0.196 85 Q C 2.081 178.124 176.000 0.071 0.000 0.965 85 Q CA 0.484 56.294 55.803 0.013 0.000 0.851 85 Q CB -0.059 28.643 28.738 -0.060 0.000 0.948 85 Q HN 0.435 nan 8.270 nan 0.000 0.516 86 I N 1.012 121.609 120.570 0.045 0.000 2.286 86 I HA -0.113 4.164 4.170 0.179 0.000 0.245 86 I C 2.296 178.461 176.117 0.081 0.000 1.104 86 I CA 1.159 62.482 61.300 0.038 0.000 1.397 86 I CB -1.453 36.502 38.000 -0.074 0.000 1.072 86 I HN 0.097 nan 8.210 nan 0.000 0.417 87 A N 1.075 123.907 122.820 0.020 0.000 2.067 87 A HA -0.134 4.294 4.320 0.179 0.000 0.219 87 A C 2.517 180.231 177.584 0.215 0.000 1.158 87 A CA 1.794 53.864 52.037 0.055 0.000 0.661 87 A CB -0.571 18.393 19.000 -0.060 0.000 0.801 87 A HN 0.563 nan 8.150 nan 0.000 0.452 88 S N -0.947 114.869 115.700 0.192 0.000 2.377 88 S HA -0.192 4.385 4.470 0.179 0.000 0.223 88 S C 1.974 176.692 174.600 0.197 0.000 1.030 88 S CA 1.124 59.434 58.200 0.184 0.000 0.970 88 S CB -0.899 62.449 63.200 0.246 0.000 0.830 88 S HN 0.741 nan 8.310 nan 0.000 0.473 89 H N 0.115 119.295 119.070 0.183 0.000 2.457 89 H HA 0.008 4.671 4.556 0.178 0.000 0.294 89 H C 1.679 177.107 175.328 0.167 0.000 1.064 89 H CA 1.186 57.325 56.048 0.151 0.000 1.330 89 H CB -0.460 29.385 29.762 0.139 0.000 1.395 89 H HN 0.500 nan 8.280 nan 0.000 0.541 90 F N 1.344 121.314 119.950 0.033 0.000 2.408 90 F HA -0.008 4.626 4.527 0.178 0.000 0.300 90 F C 2.367 178.223 175.800 0.094 0.000 1.090 90 F CA 1.053 59.079 58.000 0.044 0.000 1.427 90 F CB -0.187 38.879 39.000 0.110 0.000 1.070 90 F HN 0.251 nan 8.300 nan 0.000 0.549 91 A N -0.343 122.529 122.820 0.086 0.000 2.275 91 A HA 0.253 4.681 4.320 0.179 0.000 0.212 91 A C 0.887 178.365 177.584 -0.177 0.000 1.201 91 A CA -0.074 51.888 52.037 -0.125 0.000 0.843 91 A CB -0.521 18.240 19.000 -0.398 0.000 0.873 91 A HN 0.241 nan 8.150 nan 0.000 0.492 92 L N -0.346 120.747 121.223 -0.216 0.000 2.448 92 L HA 0.427 4.875 4.340 0.179 0.000 0.258 92 L C 0.219 176.995 176.870 -0.157 0.000 1.104 92 L CA -0.811 53.917 54.840 -0.187 0.000 0.800 92 L CB 0.432 42.364 42.059 -0.211 0.000 1.241 92 L HN 0.119 nan 8.230 nan 0.000 0.472 93 E N -0.082 120.076 120.200 -0.070 0.000 2.299 93 E HA 0.151 4.609 4.350 0.179 0.000 0.260 93 E C 0.087 176.698 176.600 0.017 0.000 0.944 93 E CA -0.626 55.745 56.400 -0.049 0.000 0.815 93 E CB 1.764 31.436 29.700 -0.046 0.000 1.252 93 E HN 0.394 nan 8.360 nan 0.000 0.418 94 K N 1.226 121.598 120.400 -0.047 0.000 2.218 94 K HA -0.194 4.234 4.320 0.179 0.000 0.205 94 K C 1.267 177.826 176.600 -0.068 0.000 1.046 94 K CA 1.964 58.180 56.287 -0.119 0.000 0.933 94 K CB 0.163 32.592 32.500 -0.118 0.000 0.728 94 K HN 0.510 nan 8.250 nan 0.000 0.454 95 E N -0.159 120.039 120.200 -0.003 0.000 2.474 95 E HA -0.011 4.446 4.350 0.179 0.000 0.194 95 E C -0.519 176.134 176.600 0.087 0.000 1.041 95 E CA -0.208 56.209 56.400 0.028 0.000 0.874 95 E CB 0.120 29.828 29.700 0.014 0.000 0.914 95 E HN 0.165 nan 8.360 nan 0.000 0.498 96 D N 1.139 121.608 120.400 0.114 0.000 2.382 96 D HA 0.094 4.841 4.640 0.179 0.000 0.245 96 D C -1.106 175.298 176.300 0.173 0.000 1.120 96 D CA -0.017 54.049 54.000 0.110 0.000 0.890 96 D CB 0.643 41.461 40.800 0.030 0.000 1.201 96 D HN 0.039 nan 8.370 nan 0.000 0.433 97 F N 1.916 121.864 119.950 -0.005 0.000 2.410 97 F HA 0.352 4.986 4.527 0.178 0.000 0.349 97 F C 0.042 175.799 175.800 -0.073 0.000 1.117 97 F CA -0.685 57.309 58.000 -0.010 0.000 1.104 97 F CB 0.497 39.478 39.000 -0.032 0.000 1.122 97 F HN 0.144 nan 8.300 nan 0.000 0.483 98 I N 7.129 127.687 120.570 -0.020 0.000 2.336 98 I HA 0.232 4.510 4.170 0.179 0.000 0.292 98 I C -1.072 175.130 176.117 0.141 0.000 0.991 98 I CA -0.797 60.517 61.300 0.023 0.000 1.227 98 I CB 1.369 39.296 38.000 -0.123 0.000 1.366 98 I HN 0.342 nan 8.210 nan 0.000 0.466 99 L N 9.213 130.538 121.223 0.171 0.000 2.356 99 L HA 0.420 4.868 4.340 0.179 0.000 0.264 99 L C -2.178 174.788 176.870 0.160 0.000 1.029 99 L CA -1.338 53.600 54.840 0.163 0.000 0.897 99 L CB 0.596 42.732 42.059 0.127 0.000 1.256 99 L HN 0.350 nan 8.230 nan 0.000 0.444 100 P HA 0.289 nan 4.420 nan 0.000 0.276 100 P C -0.036 177.297 177.300 0.055 0.000 1.261 100 P CA -0.246 62.895 63.100 0.069 0.000 0.800 100 P CB 1.593 33.253 31.700 -0.066 0.000 1.066 101 G N -0.536 108.258 108.800 -0.009 0.000 2.613 101 G HA2 0.321 4.389 3.960 0.179 0.000 0.303 101 G HA3 0.321 4.389 3.960 0.179 0.000 0.303 101 G C 0.319 175.156 174.900 -0.104 0.000 1.312 101 G CA -0.635 44.435 45.100 -0.050 0.000 1.036 101 G HN 0.559 nan 8.290 nan 0.000 0.513 102 Y N -1.569 118.798 120.300 0.111 0.000 2.421 102 Y HA 0.108 4.766 4.550 0.181 0.000 0.292 102 Y C 2.304 178.294 175.900 0.151 0.000 1.136 102 Y CA 1.107 59.326 58.100 0.198 0.000 1.255 102 Y CB -0.092 38.530 38.460 0.269 0.000 0.991 102 Y HN 0.360 nan 8.280 nan 0.000 0.552 103 R N 0.667 120.892 120.500 -0.458 0.000 2.312 103 R HA 0.037 4.485 4.340 0.179 0.000 0.205 103 R C -0.198 175.957 176.300 -0.242 0.000 0.904 103 R CA 0.237 56.157 56.100 -0.300 0.000 1.052 103 R CB 0.155 30.213 30.300 -0.403 0.000 1.014 103 R HN 0.302 nan 8.270 nan 0.000 0.503 104 D N 1.334 121.584 120.400 -0.251 0.000 3.060 104 D HA 0.023 4.770 4.640 0.179 0.000 0.245 104 D C 1.054 177.224 176.300 -0.217 0.000 1.274 104 D CA 0.061 53.892 54.000 -0.282 0.000 0.864 104 D CB 1.182 41.746 40.800 -0.393 0.000 1.073 104 D HN 0.033 nan 8.370 nan 0.000 0.473 105 V N 0.798 120.626 119.914 -0.143 0.000 2.453 105 V HA -0.113 4.114 4.120 0.179 0.000 0.247 105 V C -0.599 175.409 176.094 -0.144 0.000 1.048 105 V CA 1.059 63.283 62.300 -0.127 0.000 1.049 105 V CB -1.187 30.632 31.823 -0.007 0.000 0.672 105 V HN 0.203 nan 8.190 nan 0.000 0.457 106 P HA -0.200 nan 4.420 nan 0.000 0.214 106 P C 1.717 178.958 177.300 -0.098 0.000 1.163 106 P CA 1.499 64.556 63.100 -0.070 0.000 0.889 106 P CB -0.061 31.661 31.700 0.037 0.000 0.790 107 Q N -0.350 119.371 119.800 -0.132 0.000 2.062 107 Q HA -0.194 4.254 4.340 0.179 0.000 0.209 107 Q C 2.175 178.040 176.000 -0.226 0.000 0.996 107 Q CA 1.836 57.526 55.803 -0.189 0.000 0.859 107 Q CB -1.288 27.320 28.738 -0.216 0.000 0.920 107 Q HN 0.422 nan 8.270 nan 0.000 0.415 108 I N -2.856 117.600 120.570 -0.190 0.000 2.614 108 I HA -0.135 4.142 4.170 0.179 0.000 0.258 108 I C 1.500 177.503 176.117 -0.191 0.000 1.189 108 I CA 0.747 61.955 61.300 -0.154 0.000 1.462 108 I CB -0.289 37.607 38.000 -0.175 0.000 1.092 108 I HN 0.076 nan 8.210 nan 0.000 0.442 109 I N 0.972 121.363 120.570 -0.299 0.000 2.252 109 I HA -0.179 4.099 4.170 0.179 0.000 0.245 109 I C 2.159 177.993 176.117 -0.471 0.000 1.102 109 I CA 1.722 62.754 61.300 -0.446 0.000 1.385 109 I CB -1.185 36.427 38.000 -0.647 0.000 1.064 109 I HN 0.448 nan 8.210 nan 0.000 0.414 110 W N -0.296 120.845 121.300 -0.265 0.000 2.678 110 W HA -0.136 4.632 4.660 0.180 0.000 0.256 110 W C 2.297 178.750 176.519 -0.110 0.000 1.280 110 W CA 0.249 57.440 57.345 -0.257 0.000 1.345 110 W CB -0.372 28.844 29.460 -0.408 0.000 1.118 110 W HN 0.185 nan 8.180 nan 0.000 0.629 111 H N -1.025 118.018 119.070 -0.044 0.000 2.539 111 H HA 0.224 4.889 4.556 0.181 0.000 0.267 111 H C 1.688 177.020 175.328 0.007 0.000 0.982 111 H CA 1.103 57.219 56.048 0.113 0.000 1.146 111 H CB 0.179 30.003 29.762 0.102 0.000 1.382 111 H HN 0.059 nan 8.280 nan 0.000 0.577 112 G N -0.314 108.467 108.800 -0.032 0.000 2.485 112 G HA2 -0.193 3.874 3.960 0.179 0.000 0.181 112 G HA3 -0.193 3.874 3.960 0.179 0.000 0.181 112 G C -0.375 174.452 174.900 -0.123 0.000 0.999 112 G CA -0.090 44.953 45.100 -0.095 0.000 0.721 112 G HN 0.264 nan 8.290 nan 0.000 0.486 113 L N 3.404 124.536 121.223 -0.152 0.000 2.385 113 L HA 0.593 5.041 4.340 0.179 0.000 0.281 113 L C -1.981 174.750 176.870 -0.233 0.000 1.106 113 L CA -2.002 52.719 54.840 -0.198 0.000 0.856 113 L CB 0.177 42.103 42.059 -0.222 0.000 1.186 113 L HN -0.110 nan 8.230 nan 0.000 0.453 114 P HA -0.091 nan 4.420 nan 0.000 0.262 114 P C 0.642 177.796 177.300 -0.243 0.000 1.182 114 P CA -0.017 62.995 63.100 -0.147 0.000 0.761 114 P CB 0.570 32.265 31.700 -0.009 0.000 0.795 115 L N 5.444 126.530 121.223 -0.227 0.000 2.043 115 L HA -0.229 4.219 4.340 0.179 0.000 0.212 115 L C 2.112 178.709 176.870 -0.454 0.000 1.075 115 L CA 1.958 56.570 54.840 -0.380 0.000 0.752 115 L CB -1.485 40.389 42.059 -0.308 0.000 0.891 115 L HN 0.497 nan 8.230 nan 0.000 0.432 116 Y N -1.063 119.070 120.300 -0.277 0.000 2.274 116 Y HA -0.175 4.483 4.550 0.180 0.000 0.290 116 Y C 2.254 178.079 175.900 -0.124 0.000 1.145 116 Y CA 1.459 59.476 58.100 -0.139 0.000 1.203 116 Y CB -1.153 37.297 38.460 -0.017 0.000 0.984 116 Y HN 0.315 nan 8.280 nan 0.000 0.533 117 Q N 0.425 119.689 119.800 -0.892 0.000 2.369 117 Q HA 0.013 4.460 4.340 0.179 0.000 0.206 117 Q C 2.313 178.112 176.000 -0.335 0.000 0.963 117 Q CA 0.848 56.195 55.803 -0.761 0.000 0.894 117 Q CB -0.125 28.130 28.738 -0.804 0.000 0.965 117 Q HN 0.714 nan 8.270 nan 0.000 0.475 118 A N -0.451 122.173 122.820 -0.326 0.000 2.072 118 A HA -0.053 4.375 4.320 0.179 0.000 0.216 118 A C 1.314 178.942 177.584 0.073 0.000 1.156 118 A CA 0.563 52.505 52.037 -0.159 0.000 0.701 118 A CB -0.141 18.678 19.000 -0.301 0.000 0.816 118 A HN 0.247 nan 8.150 nan 0.000 0.458 119 F N -0.124 119.842 119.950 0.025 0.000 2.335 119 F HA 0.136 4.770 4.527 0.179 0.000 0.296 119 F C 1.900 177.726 175.800 0.044 0.000 1.091 119 F CA 0.157 58.181 58.000 0.040 0.000 1.399 119 F CB -0.707 38.306 39.000 0.022 0.000 1.067 119 F HN 0.086 nan 8.300 nan 0.000 0.520 120 L N -1.465 119.869 121.223 0.185 0.000 2.156 120 L HA -0.200 4.247 4.340 0.179 0.000 0.208 120 L C 2.434 179.393 176.870 0.148 0.000 1.095 120 L CA 0.900 55.808 54.840 0.114 0.000 0.770 120 L CB -0.699 41.337 42.059 -0.038 0.000 0.914 120 L HN 0.081 nan 8.230 nan 0.000 0.439 121 F N 0.309 120.288 119.950 0.047 0.000 2.102 121 F HA -0.262 4.373 4.527 0.180 0.000 0.298 121 F C 2.795 178.689 175.800 0.156 0.000 1.105 121 F CA 1.713 59.760 58.000 0.078 0.000 1.239 121 F CB -0.514 38.514 39.000 0.045 0.000 0.991 121 F HN -0.002 nan 8.300 nan 0.000 0.474 122 S N 0.428 116.131 115.700 0.005 0.000 2.353 122 S HA -0.236 4.341 4.470 0.179 0.000 0.222 122 S C 2.259 176.840 174.600 -0.032 0.000 1.035 122 S CA 1.676 59.870 58.200 -0.011 0.000 1.025 122 S CB -0.427 62.894 63.200 0.200 0.000 0.902 122 S HN 0.540 nan 8.310 nan 0.000 0.440 123 R N 0.167 120.685 120.500 0.030 0.000 2.148 123 R HA 0.078 4.526 4.340 0.179 0.000 0.227 123 R C 1.259 177.569 176.300 0.016 0.000 1.103 123 R CA 0.694 56.816 56.100 0.036 0.000 0.983 123 R CB -0.445 29.901 30.300 0.077 0.000 0.874 123 R HN 0.581 nan 8.270 nan 0.000 0.451 124 G N 1.207 110.001 108.800 -0.010 0.000 2.842 124 G HA2 -0.202 3.865 3.960 0.179 0.000 0.242 124 G HA3 -0.202 3.865 3.960 0.179 0.000 0.242 124 G C -0.984 173.964 174.900 0.080 0.000 1.135 124 G CA -0.450 44.644 45.100 -0.010 0.000 1.048 124 G HN 0.394 nan 8.290 nan 0.000 0.530 125 H N 0.590 119.679 119.070 0.032 0.000 2.689 125 H HA 0.439 5.102 4.556 0.179 0.000 0.346 125 H C 1.426 176.788 175.328 0.057 0.000 1.037 125 H CA -0.634 55.441 56.048 0.046 0.000 1.234 125 H CB 0.776 30.533 29.762 -0.008 0.000 1.572 125 H HN 0.387 nan 8.280 nan 0.000 0.524 126 F N 3.487 123.590 119.950 0.253 0.000 2.192 126 F HA -0.210 4.424 4.527 0.179 0.000 0.301 126 F C 1.959 177.932 175.800 0.288 0.000 1.079 126 F CA 1.828 59.964 58.000 0.226 0.000 1.303 126 F CB -0.628 38.447 39.000 0.125 0.000 1.024 126 F HN 0.578 nan 8.300 nan 0.000 0.494 127 H N 0.610 119.418 119.070 -0.437 0.000 2.456 127 H HA 0.047 4.711 4.556 0.180 0.000 0.296 127 H C 2.345 177.555 175.328 -0.196 0.000 1.079 127 H CA 1.155 56.961 56.048 -0.405 0.000 1.322 127 H CB -0.741 28.651 29.762 -0.617 0.000 1.388 127 H HN 0.400 nan 8.280 nan 0.000 0.538 128 G N -0.518 108.164 108.800 -0.197 0.000 2.471 128 G HA2 -0.234 3.833 3.960 0.179 0.000 0.219 128 G HA3 -0.234 3.833 3.960 0.179 0.000 0.219 128 G C 1.479 176.311 174.900 -0.113 0.000 1.125 128 G CA 0.635 45.617 45.100 -0.196 0.000 0.775 128 G HN 0.361 nan 8.290 nan 0.000 0.548 129 N N 0.148 118.851 118.700 0.005 0.000 2.373 129 N HA 0.055 4.902 4.740 0.179 0.000 0.181 129 N C 0.859 176.357 175.510 -0.019 0.000 1.082 129 N CA 0.051 53.120 53.050 0.032 0.000 0.885 129 N CB 0.192 38.763 38.487 0.140 0.000 0.977 129 N HN 0.365 nan 8.380 nan 0.000 0.462 130 Q N 1.052 120.819 119.800 -0.055 0.000 2.613 130 Q HA 0.158 4.605 4.340 0.179 0.000 0.228 130 Q C -0.213 175.723 176.000 -0.108 0.000 1.318 130 Q CA 0.019 55.805 55.803 -0.029 0.000 0.907 130 Q CB 0.115 28.884 28.738 0.050 0.000 1.593 130 Q HN 0.287 nan 8.270 nan 0.000 0.559 131 I N 3.828 124.349 120.570 -0.082 0.000 2.683 131 I HA 0.011 4.289 4.170 0.179 0.000 0.286 131 I C -1.773 174.301 176.117 -0.071 0.000 1.175 131 I CA -1.735 59.504 61.300 -0.102 0.000 1.429 131 I CB 0.049 37.994 38.000 -0.093 0.000 1.371 131 I HN 0.241 nan 8.210 nan 0.000 0.569 132 P HA 0.059 nan 4.420 nan 0.000 0.269 132 P C -0.716 176.560 177.300 -0.039 0.000 1.209 132 P CA -0.253 62.821 63.100 -0.044 0.000 0.776 132 P CB 0.381 32.052 31.700 -0.048 0.000 0.876 133 E N 1.015 121.205 120.200 -0.017 0.000 2.392 133 E HA 0.268 4.726 4.350 0.179 0.000 0.264 133 E C 1.168 177.751 176.600 -0.029 0.000 1.024 133 E CA 0.548 56.940 56.400 -0.014 0.000 0.903 133 E CB -0.044 29.658 29.700 0.003 0.000 0.963 133 E HN 0.777 nan 8.360 nan 0.000 0.432 134 G N 1.660 110.441 108.800 -0.033 0.000 2.241 134 G HA2 -0.285 3.783 3.960 0.179 0.000 0.244 134 G HA3 -0.285 3.783 3.960 0.179 0.000 0.244 134 G C 0.236 175.084 174.900 -0.087 0.000 0.998 134 G CA 0.050 45.122 45.100 -0.047 0.000 0.621 134 G HN 0.415 nan 8.290 nan 0.000 0.519 135 V N 2.536 122.387 119.914 -0.105 0.000 2.348 135 V HA 0.341 4.568 4.120 0.179 0.000 0.270 135 V C 0.086 176.070 176.094 -0.183 0.000 1.037 135 V CA -0.927 61.284 62.300 -0.149 0.000 0.872 135 V CB 1.332 33.077 31.823 -0.129 0.000 1.002 135 V HN 0.322 nan 8.190 nan 0.000 0.464 136 N N 4.993 123.560 118.700 -0.222 0.000 2.895 136 N HA 0.245 5.093 4.740 0.179 0.000 0.277 136 N C -0.366 174.678 175.510 -0.777 0.000 1.185 136 N CA 0.206 52.945 53.050 -0.518 0.000 1.106 136 N CB 1.148 39.417 38.487 -0.363 0.000 1.422 136 N HN 0.679 nan 8.380 nan 0.000 0.521 137 V N -1.281 118.246 119.914 -0.644 0.000 3.147 137 V HA 0.602 4.829 4.120 0.179 0.000 0.306 137 V C -0.769 175.193 176.094 -0.221 0.000 1.209 137 V CA -1.081 60.961 62.300 -0.429 0.000 1.023 137 V CB 2.205 33.921 31.823 -0.178 0.000 1.059 137 V HN 0.090 nan 8.190 nan 0.000 0.435 138 L N 1.844 123.037 121.223 -0.049 0.000 2.334 138 L HA 0.686 5.133 4.340 0.179 0.000 0.270 138 L C -2.362 174.475 176.870 -0.056 0.000 1.018 138 L CA -2.015 52.842 54.840 0.029 0.000 0.811 138 L CB 2.603 44.741 42.059 0.132 0.000 1.271 138 L HN 0.501 nan 8.230 nan 0.000 0.443 139 P HA 0.161 nan 4.420 nan 0.000 0.272 139 P C -2.514 174.684 177.300 -0.171 0.000 1.230 139 P CA -1.018 61.976 63.100 -0.177 0.000 0.788 139 P CB -0.070 31.579 31.700 -0.084 0.000 0.949 140 P HA -0.019 nan 4.420 nan 0.000 0.264 140 P C -0.654 176.671 177.300 0.042 0.000 1.179 140 P CA 0.360 63.366 63.100 -0.156 0.000 0.763 140 P CB 0.211 31.765 31.700 -0.242 0.000 0.806 141 Q N 2.984 122.845 119.800 0.102 0.000 2.274 141 Q HA 0.211 4.659 4.340 0.179 0.000 0.256 141 Q C 0.310 176.449 176.000 0.232 0.000 0.927 141 Q CA 0.125 56.017 55.803 0.149 0.000 0.939 141 Q CB 0.325 29.147 28.738 0.140 0.000 1.201 141 Q HN 0.277 nan 8.270 nan 0.000 0.426 142 I N 3.318 123.994 120.570 0.177 0.000 2.585 142 I HA 0.014 4.292 4.170 0.179 0.000 0.254 142 I C 0.502 176.683 176.117 0.106 0.000 1.129 142 I CA 0.390 61.771 61.300 0.136 0.000 1.455 142 I CB -0.099 37.895 38.000 -0.010 0.000 1.111 142 I HN 0.643 nan 8.210 nan 0.000 0.433 143 I N 3.558 124.181 120.570 0.088 0.000 2.471 143 I HA 0.019 4.297 4.170 0.179 0.000 0.294 143 I C 0.658 176.842 176.117 0.112 0.000 1.123 143 I CA -0.077 61.265 61.300 0.070 0.000 1.336 143 I CB -0.577 37.453 38.000 0.050 0.000 1.430 143 I HN -0.032 nan 8.210 nan 0.000 0.533 144 I N 6.357 126.998 120.570 0.119 0.000 2.742 144 I HA 0.016 4.294 4.170 0.179 0.000 0.287 144 I C 1.453 177.623 176.117 0.088 0.000 1.186 144 I CA 0.963 62.345 61.300 0.137 0.000 1.417 144 I CB 0.056 38.130 38.000 0.123 0.000 1.377 144 I HN 0.903 nan 8.210 nan 0.000 0.556 145 G N 4.402 113.262 108.800 0.101 0.000 2.313 145 G HA2 -0.301 3.767 3.960 0.179 0.000 0.215 145 G HA3 -0.301 3.767 3.960 0.179 0.000 0.215 145 G C 1.104 176.092 174.900 0.146 0.000 1.023 145 G CA 0.344 45.494 45.100 0.085 0.000 0.626 145 G HN 0.757 nan 8.290 nan 0.000 0.503 146 A N 0.990 123.886 122.820 0.126 0.000 1.933 146 A HA -0.010 4.418 4.320 0.179 0.000 0.218 146 A C 2.260 179.931 177.584 0.145 0.000 1.175 146 A CA 2.559 54.661 52.037 0.108 0.000 0.628 146 A CB -0.463 18.584 19.000 0.078 0.000 0.814 146 A HN 1.049 nan 8.150 nan 0.000 0.444 147 Q N -1.545 118.378 119.800 0.205 0.000 2.364 147 Q HA -0.188 4.259 4.340 0.179 0.000 0.207 147 Q C 1.541 177.695 176.000 0.255 0.000 0.970 147 Q CA 1.527 57.456 55.803 0.211 0.000 0.888 147 Q CB -0.616 28.261 28.738 0.232 0.000 0.951 147 Q HN 0.659 nan 8.270 nan 0.000 0.469 148 Y N 2.066 122.439 120.300 0.121 0.000 2.206 148 Y HA -0.015 4.640 4.550 0.175 0.000 0.292 148 Y C 2.505 178.462 175.900 0.095 0.000 1.123 148 Y CA 1.126 59.321 58.100 0.159 0.000 1.142 148 Y CB -0.299 38.220 38.460 0.098 0.000 1.006 148 Y HN 0.205 nan 8.280 nan 0.000 0.518 149 I N -2.013 118.644 120.570 0.145 0.000 2.493 149 I HA -0.225 4.053 4.170 0.179 0.000 0.254 149 I C 1.847 177.947 176.117 -0.028 0.000 1.160 149 I CA 1.414 62.706 61.300 -0.013 0.000 1.445 149 I CB -0.628 37.308 38.000 -0.107 0.000 1.086 149 I HN 0.188 nan 8.210 nan 0.000 0.433 150 Q N 1.447 121.252 119.800 0.008 0.000 2.187 150 Q HA 0.006 4.453 4.340 0.179 0.000 0.199 150 Q C 2.540 178.498 176.000 -0.072 0.000 0.957 150 Q CA 1.399 57.181 55.803 -0.035 0.000 0.857 150 Q CB -0.090 28.642 28.738 -0.008 0.000 0.929 150 Q HN 0.704 nan 8.270 nan 0.000 0.453 151 A N 0.728 123.520 122.820 -0.046 0.000 1.969 151 A HA -0.046 4.381 4.320 0.179 0.000 0.218 151 A C 2.192 179.705 177.584 -0.118 0.000 1.169 151 A CA 1.337 53.297 52.037 -0.129 0.000 0.635 151 A CB -0.524 18.352 19.000 -0.206 0.000 0.810 151 A HN 0.380 nan 8.150 nan 0.000 0.445 152 A N -0.545 122.276 122.820 0.002 0.000 2.067 152 A HA 0.188 4.615 4.320 0.179 0.000 0.219 152 A C 2.224 179.788 177.584 -0.033 0.000 1.158 152 A CA 1.713 53.783 52.037 0.056 0.000 0.661 152 A CB -0.948 18.154 19.000 0.171 0.000 0.801 152 A HN 0.612 nan 8.150 nan 0.000 0.452 153 G N -0.677 108.070 108.800 -0.087 0.000 2.404 153 G HA2 -0.003 4.065 3.960 0.179 0.000 0.213 153 G HA3 -0.003 4.065 3.960 0.179 0.000 0.213 153 G C 1.469 176.257 174.900 -0.185 0.000 1.189 153 G CA 0.978 45.998 45.100 -0.134 0.000 0.796 153 G HN 0.248 nan 8.290 nan 0.000 0.532 154 V N 1.833 121.602 119.914 -0.243 0.000 2.332 154 V HA -0.184 4.044 4.120 0.179 0.000 0.248 154 V C 3.326 179.271 176.094 -0.249 0.000 1.055 154 V CA 2.152 64.244 62.300 -0.347 0.000 1.038 154 V CB -0.884 30.603 31.823 -0.560 0.000 0.651 154 V HN 0.472 nan 8.190 nan 0.000 0.450 155 A N -0.069 122.632 122.820 -0.199 0.000 1.858 155 A HA -0.204 4.224 4.320 0.179 0.000 0.216 155 A C 2.165 179.676 177.584 -0.123 0.000 1.190 155 A CA 2.069 54.016 52.037 -0.151 0.000 0.617 155 A CB -0.732 18.183 19.000 -0.141 0.000 0.827 155 A HN 0.442 nan 8.150 nan 0.000 0.443 156 L N 0.423 121.568 121.223 -0.130 0.000 2.129 156 L HA -0.119 4.329 4.340 0.179 0.000 0.212 156 L C 2.288 179.071 176.870 -0.146 0.000 1.087 156 L CA 2.314 57.059 54.840 -0.158 0.000 0.757 156 L CB -1.171 40.718 42.059 -0.285 0.000 0.896 156 L HN 0.331 nan 8.230 nan 0.000 0.434 157 G N -0.564 108.146 108.800 -0.149 0.000 2.433 157 G HA2 -0.233 3.835 3.960 0.179 0.000 0.216 157 G HA3 -0.233 3.835 3.960 0.179 0.000 0.216 157 G C 1.586 176.429 174.900 -0.096 0.000 1.186 157 G CA 0.979 46.003 45.100 -0.127 0.000 0.779 157 G HN 0.451 nan 8.290 nan 0.000 0.543 158 L N 0.393 121.559 121.223 -0.095 0.000 2.043 158 L HA -0.139 4.308 4.340 0.179 0.000 0.212 158 L C 2.812 179.651 176.870 -0.052 0.000 1.075 158 L CA 1.793 56.596 54.840 -0.062 0.000 0.752 158 L CB -0.425 41.600 42.059 -0.057 0.000 0.891 158 L HN 0.228 nan 8.230 nan 0.000 0.432 159 K N 0.345 120.710 120.400 -0.058 0.000 2.063 159 K HA -0.217 4.211 4.320 0.179 0.000 0.208 159 K C 2.152 178.729 176.600 -0.040 0.000 1.048 159 K CA 1.700 57.961 56.287 -0.043 0.000 0.928 159 K CB -0.076 32.400 32.500 -0.040 0.000 0.713 159 K HN 0.245 nan 8.250 nan 0.000 0.442 160 M N 0.090 119.658 119.600 -0.052 0.000 2.175 160 M HA -0.085 4.503 4.480 0.179 0.000 0.264 160 M C 1.915 178.195 176.300 -0.034 0.000 1.063 160 M CA 1.166 56.439 55.300 -0.045 0.000 1.119 160 M CB 0.007 32.571 32.600 -0.061 0.000 1.377 160 M HN -0.007 nan 8.290 nan 0.000 0.415 161 R N 0.073 120.552 120.500 -0.035 0.000 2.276 161 R HA 0.094 4.542 4.340 0.179 0.000 0.203 161 R C 1.487 177.775 176.300 -0.019 0.000 1.017 161 R CA 1.024 57.109 56.100 -0.024 0.000 1.010 161 R CB -0.621 29.666 30.300 -0.021 0.000 0.900 161 R HN 0.631 nan 8.270 nan 0.000 0.469 162 G N 1.259 110.046 108.800 -0.021 0.000 2.176 162 G HA2 -0.317 3.750 3.960 0.179 0.000 0.253 162 G HA3 -0.317 3.750 3.960 0.179 0.000 0.253 162 G C -0.081 174.809 174.900 -0.016 0.000 0.979 162 G CA 0.196 45.285 45.100 -0.017 0.000 0.641 162 G HN 0.310 nan 8.290 nan 0.000 0.530 163 K N 0.498 120.888 120.400 -0.016 0.000 2.448 163 K HA 0.236 4.664 4.320 0.179 0.000 0.278 163 K C 0.334 176.924 176.600 -0.016 0.000 1.009 163 K CA 0.093 56.373 56.287 -0.012 0.000 0.995 163 K CB 0.432 32.928 32.500 -0.006 0.000 0.917 163 K HN -0.074 nan 8.250 nan 0.000 0.481 164 K N 2.241 122.632 120.400 -0.015 0.000 3.001 164 K HA 0.219 4.646 4.320 0.179 0.000 0.257 164 K C -0.395 176.192 176.600 -0.022 0.000 1.290 164 K CA -0.103 56.172 56.287 -0.020 0.000 1.252 164 K CB 0.378 32.866 32.500 -0.020 0.000 1.656 164 K HN 0.617 nan 8.250 nan 0.000 0.351 165 A N 0.111 122.919 122.820 -0.020 0.000 2.437 165 A HA 0.794 5.222 4.320 0.179 0.000 0.292 165 A C -0.490 177.074 177.584 -0.034 0.000 1.173 165 A CA -0.693 51.334 52.037 -0.016 0.000 0.785 165 A CB 1.380 20.389 19.000 0.014 0.000 1.351 165 A HN 0.131 nan 8.150 nan 0.000 0.431 166 V N -3.266 116.625 119.914 -0.038 0.000 3.040 166 V HA 0.940 5.168 4.120 0.179 0.000 0.312 166 V C -0.131 175.922 176.094 -0.069 0.000 1.115 166 V CA -0.418 61.835 62.300 -0.078 0.000 0.998 166 V CB 1.369 33.125 31.823 -0.113 0.000 1.042 166 V HN 1.929 nan 8.190 nan 0.000 0.433 167 A N 3.793 126.532 122.820 -0.136 0.000 2.288 167 A HA 0.864 5.291 4.320 0.179 0.000 0.320 167 A C -0.644 176.785 177.584 -0.258 0.000 1.217 167 A CA -0.582 51.373 52.037 -0.137 0.000 0.840 167 A CB 0.704 19.585 19.000 -0.199 0.000 1.179 167 A HN 1.325 nan 8.150 nan 0.000 0.504 168 I N 1.942 122.389 120.570 -0.204 0.000 2.569 168 I HA 0.710 4.987 4.170 0.179 0.000 0.296 168 I C -0.350 175.596 176.117 -0.284 0.000 1.028 168 I CA -0.067 61.038 61.300 -0.324 0.000 1.082 168 I CB 2.254 40.088 38.000 -0.278 0.000 1.264 168 I HN 0.641 nan 8.210 nan 0.000 0.429 169 T N 4.850 119.146 114.554 -0.430 0.000 2.900 169 T HA 0.616 5.074 4.350 0.179 0.000 0.303 169 T C -1.741 172.820 174.700 -0.233 0.000 1.142 169 T CA -0.249 61.721 62.100 -0.216 0.000 1.007 169 T CB 0.991 69.727 68.868 -0.219 0.000 1.156 169 T HN 0.403 nan 8.240 nan 0.000 0.490 170 Y N 0.757 121.114 120.300 0.095 0.000 2.499 170 Y HA 0.741 5.398 4.550 0.178 0.000 0.347 170 Y C 0.647 176.713 175.900 0.277 0.000 0.987 170 Y CA -0.700 57.503 58.100 0.172 0.000 1.044 170 Y CB 2.559 41.054 38.460 0.058 0.000 1.245 170 Y HN 0.665 nan 8.280 nan 0.000 0.461 171 T N 0.208 115.027 114.554 0.442 0.000 2.787 171 T HA 0.726 5.184 4.350 0.179 0.000 0.297 171 T C -0.364 174.406 174.700 0.117 0.000 1.221 171 T CA -0.383 61.862 62.100 0.242 0.000 1.006 171 T CB 1.406 70.351 68.868 0.127 0.000 1.328 171 T HN 0.923 nan 8.240 nan 0.000 0.509 172 G N 0.089 108.906 108.800 0.030 0.000 2.552 172 G HA2 0.420 4.488 3.960 0.179 0.000 0.318 172 G HA3 0.420 4.488 3.960 0.179 0.000 0.318 172 G C 0.785 175.647 174.900 -0.064 0.000 1.240 172 G CA -0.105 44.995 45.100 0.001 0.000 1.002 172 G HN 0.795 nan 8.290 nan 0.000 0.493 173 D N -0.230 120.130 120.400 -0.067 0.000 2.104 173 D HA -0.149 4.599 4.640 0.179 0.000 0.194 173 D C 2.227 178.435 176.300 -0.154 0.000 0.994 173 D CA 1.515 55.444 54.000 -0.117 0.000 0.830 173 D CB -0.867 39.874 40.800 -0.097 0.000 0.959 173 D HN 0.499 nan 8.370 nan 0.000 0.452 174 G N 0.845 109.587 108.800 -0.097 0.000 2.442 174 G HA2 -0.183 3.885 3.960 0.179 0.000 0.219 174 G HA3 -0.183 3.885 3.960 0.179 0.000 0.219 174 G C 1.790 176.606 174.900 -0.140 0.000 1.141 174 G CA 1.040 46.084 45.100 -0.095 0.000 0.763 174 G HN 0.483 nan 8.290 nan 0.000 0.554 175 G N 0.534 109.246 108.800 -0.147 0.000 2.470 175 G HA2 -0.155 3.913 3.960 0.179 0.000 0.220 175 G HA3 -0.155 3.913 3.960 0.179 0.000 0.220 175 G C 1.901 176.543 174.900 -0.430 0.000 1.121 175 G CA 1.888 46.869 45.100 -0.198 0.000 0.766 175 G HN 0.605 nan 8.290 nan 0.000 0.553 176 T N -2.089 112.065 114.554 -0.667 0.000 3.051 176 T HA 0.028 4.486 4.350 0.179 0.000 0.269 176 T C 2.277 176.566 174.700 -0.685 0.000 1.127 176 T CA 1.503 62.813 62.100 -1.315 0.000 1.107 176 T CB -0.093 68.109 68.868 -1.109 0.000 0.898 176 T HN 0.106 nan 8.240 nan 0.000 0.517 177 S N 0.648 116.140 115.700 -0.346 0.000 2.470 177 S HA 0.112 4.689 4.470 0.179 0.000 0.225 177 S C 1.008 175.558 174.600 -0.083 0.000 1.006 177 S CA 0.035 58.131 58.200 -0.174 0.000 0.934 177 S CB -0.116 63.007 63.200 -0.129 0.000 0.778 177 S HN 0.537 nan 8.310 nan 0.000 0.517 178 Q N 0.497 120.255 119.800 -0.070 0.000 2.364 178 Q HA 0.149 4.597 4.340 0.179 0.000 0.267 178 Q C 1.450 177.510 176.000 0.100 0.000 0.999 178 Q CA 0.196 56.006 55.803 0.011 0.000 0.886 178 Q CB 0.672 29.417 28.738 0.010 0.000 1.243 178 Q HN 0.373 nan 8.270 nan 0.000 0.415 179 G N 2.529 111.382 108.800 0.090 0.000 2.422 179 G HA2 -0.230 3.838 3.960 0.179 0.000 0.218 179 G HA3 -0.230 3.838 3.960 0.179 0.000 0.218 179 G C 0.759 175.756 174.900 0.161 0.000 1.140 179 G CA 0.381 45.565 45.100 0.140 0.000 0.775 179 G HN 0.530 nan 8.290 nan 0.000 0.545 180 D N -0.046 120.417 120.400 0.104 0.000 2.178 180 D HA -0.091 4.657 4.640 0.179 0.000 0.202 180 D C 1.882 178.233 176.300 0.084 0.000 0.974 180 D CA 0.315 54.357 54.000 0.069 0.000 0.841 180 D CB -0.288 40.546 40.800 0.057 0.000 0.953 180 D HN 0.368 nan 8.370 nan 0.000 0.478 181 F N 0.570 120.479 119.950 -0.069 0.000 2.095 181 F HA -0.294 4.336 4.527 0.173 0.000 0.298 181 F C 2.283 178.056 175.800 -0.046 0.000 1.104 181 F CA 1.221 59.108 58.000 -0.189 0.000 1.232 181 F CB -0.439 38.372 39.000 -0.314 0.000 0.987 181 F HN -0.051 nan 8.300 nan 0.000 0.475 182 Y N 1.414 121.670 120.300 -0.073 0.000 2.163 182 Y HA -0.117 4.539 4.550 0.176 0.000 0.288 182 Y C 2.315 178.133 175.900 -0.137 0.000 1.136 182 Y CA 2.125 60.129 58.100 -0.159 0.000 1.147 182 Y CB -0.791 37.694 38.460 0.042 0.000 0.987 182 Y HN 0.234 nan 8.280 nan 0.000 0.509 183 E N -0.370 119.702 120.200 -0.213 0.000 2.110 183 E HA -0.159 4.298 4.350 0.179 0.000 0.193 183 E C 2.359 178.851 176.600 -0.181 0.000 0.988 183 E CA 0.889 57.167 56.400 -0.204 0.000 0.804 183 E CB -0.468 29.179 29.700 -0.088 0.000 0.745 183 E HN 0.664 nan 8.360 nan 0.000 0.458 184 G N 2.186 110.864 108.800 -0.202 0.000 2.433 184 G HA2 -0.257 3.811 3.960 0.179 0.000 0.216 184 G HA3 -0.257 3.811 3.960 0.179 0.000 0.216 184 G C 1.717 176.449 174.900 -0.280 0.000 1.186 184 G CA 1.009 46.022 45.100 -0.146 0.000 0.779 184 G HN 0.381 nan 8.290 nan 0.000 0.543 185 I N -0.850 119.318 120.570 -0.670 0.000 2.493 185 I HA 0.014 4.291 4.170 0.179 0.000 0.254 185 I C 2.149 178.047 176.117 -0.365 0.000 1.160 185 I CA 1.926 62.733 61.300 -0.822 0.000 1.445 185 I CB -0.278 37.128 38.000 -0.989 0.000 1.086 185 I HN 0.116 nan 8.210 nan 0.000 0.433 186 N N 1.171 119.650 118.700 -0.368 0.000 2.207 186 N HA -0.116 4.732 4.740 0.179 0.000 0.182 186 N C 1.630 177.081 175.510 -0.099 0.000 1.020 186 N CA 1.408 54.286 53.050 -0.287 0.000 0.858 186 N CB -0.336 37.839 38.487 -0.520 0.000 0.991 186 N HN 0.312 nan 8.380 nan 0.000 0.427 187 F N 0.827 120.675 119.950 -0.170 0.000 2.171 187 F HA 0.058 4.692 4.527 0.178 0.000 0.300 187 F C 2.325 178.198 175.800 0.122 0.000 1.090 187 F CA 1.157 59.157 58.000 0.000 0.000 1.293 187 F CB -0.671 38.371 39.000 0.071 0.000 1.013 187 F HN 0.122 nan 8.300 nan 0.000 0.486 188 A N -0.244 122.738 122.820 0.270 0.000 1.930 188 A HA -0.025 4.403 4.320 0.179 0.000 0.217 188 A C 2.542 180.217 177.584 0.151 0.000 1.175 188 A CA 1.652 53.845 52.037 0.260 0.000 0.627 188 A CB -1.524 17.705 19.000 0.381 0.000 0.815 188 A HN 0.401 nan 8.150 nan 0.000 0.443 189 G N -0.542 108.289 108.800 0.052 0.000 2.402 189 G HA2 0.067 4.134 3.960 0.179 0.000 0.216 189 G HA3 0.067 4.134 3.960 0.179 0.000 0.216 189 G C 1.733 176.589 174.900 -0.072 0.000 1.162 189 G CA 1.215 46.309 45.100 -0.010 0.000 0.777 189 G HN 0.754 nan 8.290 nan 0.000 0.539 190 A N 0.184 122.898 122.820 -0.178 0.000 1.972 190 A HA 0.144 4.572 4.320 0.179 0.000 0.219 190 A C 1.936 179.280 177.584 -0.399 0.000 1.169 190 A CA 1.126 52.947 52.037 -0.361 0.000 0.635 190 A CB -0.423 18.209 19.000 -0.613 0.000 0.810 190 A HN 0.309 nan 8.150 nan 0.000 0.446 191 F N -1.335 118.569 119.950 -0.077 0.000 2.765 191 F HA 0.259 4.893 4.527 0.178 0.000 0.302 191 F C 1.014 176.794 175.800 -0.033 0.000 1.111 191 F CA 0.394 58.363 58.000 -0.050 0.000 1.359 191 F CB -0.038 38.945 39.000 -0.028 0.000 1.097 191 F HN 0.173 nan 8.300 nan 0.000 0.577 192 K N 0.723 121.183 120.400 0.100 0.000 3.148 192 K HA -0.197 4.230 4.320 0.179 0.000 0.267 192 K C -0.232 176.409 176.600 0.067 0.000 0.996 192 K CA 0.202 56.525 56.287 0.059 0.000 0.737 192 K CB -1.118 31.401 32.500 0.031 0.000 1.308 192 K HN 0.263 nan 8.250 nan 0.000 0.470 193 A N 1.679 124.553 122.820 0.089 0.000 2.304 193 A HA 0.475 4.903 4.320 0.179 0.000 0.301 193 A C -2.162 175.415 177.584 -0.011 0.000 1.132 193 A CA -1.233 50.829 52.037 0.041 0.000 0.819 193 A CB 0.420 19.452 19.000 0.053 0.000 1.094 193 A HN 0.214 nan 8.150 nan 0.000 0.492 194 P HA 0.304 nan 4.420 nan 0.000 0.256 194 P C -0.629 176.576 177.300 -0.159 0.000 1.688 194 P CA 0.584 63.631 63.100 -0.087 0.000 1.162 194 P CB 0.078 31.733 31.700 -0.075 0.000 1.870 195 A N 4.338 127.027 122.820 -0.219 0.000 2.393 195 A HA 0.693 5.121 4.320 0.179 0.000 0.306 195 A C -0.523 176.724 177.584 -0.561 0.000 1.050 195 A CA -0.853 50.906 52.037 -0.463 0.000 0.724 195 A CB 1.273 19.883 19.000 -0.650 0.000 1.248 195 A HN 0.347 nan 8.150 nan 0.000 0.424 196 I N 2.090 122.285 120.570 -0.624 0.000 2.355 196 I HA 0.341 4.619 4.170 0.179 0.000 0.288 196 I C -1.339 174.397 176.117 -0.636 0.000 0.999 196 I CA -0.176 60.841 61.300 -0.471 0.000 1.163 196 I CB 1.028 38.834 38.000 -0.323 0.000 1.316 196 I HN 0.516 nan 8.210 nan 0.000 0.454 197 F N 6.081 125.901 119.950 -0.217 0.000 2.361 197 F HA 0.419 5.051 4.527 0.174 0.000 0.364 197 F C 0.101 175.838 175.800 -0.104 0.000 1.120 197 F CA -0.801 57.047 58.000 -0.254 0.000 1.102 197 F CB 1.298 40.180 39.000 -0.197 0.000 1.183 197 F HN 0.040 nan 8.300 nan 0.000 0.476 198 V N 4.665 124.573 119.914 -0.011 0.000 2.398 198 V HA 0.457 4.684 4.120 0.179 0.000 0.286 198 V C -0.269 175.968 176.094 0.237 0.000 1.026 198 V CA -0.838 61.478 62.300 0.027 0.000 0.868 198 V CB 1.630 33.300 31.823 -0.255 0.000 0.982 198 V HN 0.441 nan 8.190 nan 0.000 0.443 199 V N 5.309 125.366 119.914 0.238 0.000 2.357 199 V HA 0.345 4.573 4.120 0.179 0.000 0.284 199 V C -0.065 176.114 176.094 0.142 0.000 1.018 199 V CA -0.533 61.894 62.300 0.213 0.000 0.841 199 V CB 1.579 33.505 31.823 0.172 0.000 0.991 199 V HN 0.932 nan 8.190 nan 0.000 0.437 200 Q N 3.676 123.550 119.800 0.124 0.000 2.421 200 Q HA 0.274 4.721 4.340 0.179 0.000 0.242 200 Q C -0.152 175.859 176.000 0.018 0.000 1.024 200 Q CA -0.350 55.499 55.803 0.076 0.000 0.891 200 Q CB 0.710 29.488 28.738 0.067 0.000 1.222 200 Q HN 0.594 nan 8.270 nan 0.000 0.483 201 N N 2.988 121.696 118.700 0.014 0.000 2.555 201 N HA -0.003 4.844 4.740 0.179 0.000 0.244 201 N C -0.395 175.082 175.510 -0.055 0.000 1.114 201 N CA -0.230 52.808 53.050 -0.021 0.000 0.963 201 N CB 0.320 38.807 38.487 0.001 0.000 1.276 201 N HN 0.467 nan 8.380 nan 0.000 0.510 202 N N 2.665 121.306 118.700 -0.099 0.000 2.279 202 N HA 0.111 4.959 4.740 0.179 0.000 0.226 202 N C 0.009 175.420 175.510 -0.165 0.000 1.126 202 N CA -0.320 52.622 53.050 -0.181 0.000 0.846 202 N CB 0.275 38.612 38.487 -0.250 0.000 1.050 202 N HN 0.302 nan 8.380 nan 0.000 0.502 203 R N -2.124 118.280 120.500 -0.160 0.000 3.749 203 R HA -0.181 4.267 4.340 0.179 0.000 0.476 203 R C -1.071 174.856 176.300 -0.621 0.000 0.814 203 R CA 0.995 56.898 56.100 -0.329 0.000 1.494 203 R CB -2.527 27.588 30.300 -0.308 0.000 2.164 203 R HN 0.392 nan 8.270 nan 0.000 0.473 204 F N -0.236 119.668 119.950 -0.077 0.000 2.591 204 F HA 0.642 5.281 4.527 0.187 0.000 0.309 204 F C -0.102 175.652 175.800 -0.077 0.000 1.098 204 F CA -0.591 57.367 58.000 -0.070 0.000 0.937 204 F CB 1.967 40.914 39.000 -0.089 0.000 1.250 204 F HN 0.042 nan 8.300 nan 0.000 0.447 205 A N 4.891 127.786 122.820 0.125 0.000 2.511 205 A HA 0.772 5.199 4.320 0.179 0.000 0.340 205 A C 0.507 178.072 177.584 -0.030 0.000 1.396 205 A CA -0.294 51.760 52.037 0.028 0.000 0.887 205 A CB -0.508 18.489 19.000 -0.004 0.000 1.145 205 A HN 0.848 nan 8.150 nan 0.000 0.497 206 I N 0.198 120.675 120.570 -0.155 0.000 4.908 206 I HA -0.424 3.853 4.170 0.179 0.000 0.038 206 I C 1.978 178.026 176.117 -0.114 0.000 0.635 206 I CA 1.792 62.893 61.300 -0.332 0.000 0.202 206 I CB -0.983 36.798 38.000 -0.366 0.000 0.318 206 I HN 0.785 nan 8.210 nan 0.000 0.150 207 S N 0.073 115.728 115.700 -0.075 0.000 2.605 207 S HA 0.138 4.715 4.470 0.179 0.000 0.217 207 S C 0.352 175.039 174.600 0.145 0.000 0.958 207 S CA 0.372 58.565 58.200 -0.012 0.000 0.919 207 S CB -0.335 62.856 63.200 -0.014 0.000 0.780 207 S HN 0.531 nan 8.310 nan 0.000 0.507 208 T N 5.878 120.528 114.554 0.160 0.000 2.728 208 T HA 0.402 4.859 4.350 0.179 0.000 0.296 208 T C -2.647 172.184 174.700 0.218 0.000 0.940 208 T CA -1.408 60.787 62.100 0.159 0.000 1.013 208 T CB 1.237 70.136 68.868 0.052 0.000 0.912 208 T HN 0.281 nan 8.240 nan 0.000 0.484 209 P HA 0.072 nan 4.420 nan 0.000 0.272 209 P C 1.186 178.399 177.300 -0.144 0.000 1.223 209 P CA -0.387 62.633 63.100 -0.133 0.000 0.784 209 P CB 1.084 32.758 31.700 -0.044 0.000 0.923 210 V N 1.987 121.757 119.914 -0.240 0.000 2.720 210 V HA -0.250 3.978 4.120 0.179 0.000 0.256 210 V C 2.648 178.679 176.094 -0.106 0.000 1.082 210 V CA 2.913 65.122 62.300 -0.152 0.000 1.101 210 V CB -1.550 30.179 31.823 -0.157 0.000 0.693 210 V HN 0.710 nan 8.190 nan 0.000 0.479 211 E N -0.154 119.988 120.200 -0.096 0.000 2.338 211 E HA -0.151 4.307 4.350 0.179 0.000 0.197 211 E C 1.981 178.555 176.600 -0.044 0.000 1.007 211 E CA 1.495 57.860 56.400 -0.059 0.000 0.849 211 E CB -0.763 28.913 29.700 -0.040 0.000 0.774 211 E HN 0.841 nan 8.360 nan 0.000 0.506 212 K N -0.087 120.289 120.400 -0.041 0.000 2.367 212 K HA 0.148 4.576 4.320 0.179 0.000 0.194 212 K C 1.999 178.573 176.600 -0.042 0.000 1.027 212 K CA 0.610 56.879 56.287 -0.030 0.000 1.075 212 K CB 0.062 32.557 32.500 -0.009 0.000 0.845 212 K HN 0.297 nan 8.250 nan 0.000 0.529 213 Q N -0.288 119.476 119.800 -0.059 0.000 2.187 213 Q HA 0.036 4.484 4.340 0.179 0.000 0.199 213 Q C 0.441 176.393 176.000 -0.080 0.000 0.957 213 Q CA 1.298 57.057 55.803 -0.073 0.000 0.857 213 Q CB 0.682 29.363 28.738 -0.094 0.000 0.929 213 Q HN 0.551 nan 8.270 nan 0.000 0.453 214 T N -1.945 112.563 114.554 -0.076 0.000 2.827 214 T HA 0.210 4.668 4.350 0.179 0.000 0.328 214 T C -0.697 173.964 174.700 -0.065 0.000 1.598 214 T CA -0.468 61.586 62.100 -0.077 0.000 1.043 214 T CB 1.370 70.181 68.868 -0.095 0.000 1.447 214 T HN -0.210 nan 8.240 nan 0.000 0.491 215 V N 2.581 122.458 119.914 -0.061 0.000 3.577 215 V HA 0.651 4.878 4.120 0.179 0.000 0.294 215 V C 0.979 177.042 176.094 -0.052 0.000 1.317 215 V CA 0.807 63.076 62.300 -0.051 0.000 1.169 215 V CB -1.155 30.639 31.823 -0.048 0.000 1.011 215 V HN 0.984 nan 8.190 nan 0.000 0.426 216 A N 0.295 123.077 122.820 -0.064 0.000 2.388 216 A HA 0.433 4.861 4.320 0.179 0.000 0.257 216 A C 1.157 178.705 177.584 -0.059 0.000 1.095 216 A CA -0.337 51.660 52.037 -0.067 0.000 0.791 216 A CB 0.416 19.364 19.000 -0.086 0.000 1.029 216 A HN 0.282 nan 8.150 nan 0.000 0.489 217 K N 0.524 120.895 120.400 -0.048 0.000 2.366 217 K HA 0.020 4.448 4.320 0.179 0.000 0.198 217 K C 0.726 177.305 176.600 -0.034 0.000 1.044 217 K CA 1.379 57.648 56.287 -0.029 0.000 0.973 217 K CB -0.261 32.237 32.500 -0.003 0.000 0.767 217 K HN 0.918 nan 8.250 nan 0.000 0.475 218 T N -3.187 111.323 114.554 -0.074 0.000 2.909 218 T HA 0.451 4.909 4.350 0.179 0.000 0.299 218 T C 0.895 175.517 174.700 -0.130 0.000 1.073 218 T CA -0.830 61.218 62.100 -0.086 0.000 0.999 218 T CB 1.435 70.236 68.868 -0.111 0.000 1.098 218 T HN -0.116 nan 8.240 nan 0.000 0.477 219 L N 1.492 122.659 121.223 -0.094 0.000 2.341 219 L HA 0.213 4.660 4.340 0.179 0.000 0.214 219 L C 2.983 179.803 176.870 -0.085 0.000 1.115 219 L CA 0.850 55.634 54.840 -0.094 0.000 0.820 219 L CB -0.676 41.337 42.059 -0.076 0.000 0.944 219 L HN 0.935 nan 8.230 nan 0.000 0.452 220 A N 0.728 123.478 122.820 -0.117 0.000 2.015 220 A HA -0.216 4.212 4.320 0.179 0.000 0.219 220 A C 2.229 179.549 177.584 -0.440 0.000 1.163 220 A CA 1.353 53.314 52.037 -0.128 0.000 0.646 220 A CB -0.435 18.569 19.000 0.006 0.000 0.806 220 A HN 0.629 nan 8.150 nan 0.000 0.448 221 Q N -0.209 119.116 119.800 -0.792 0.000 2.488 221 Q HA -0.045 4.403 4.340 0.179 0.000 0.211 221 Q C 1.281 177.105 176.000 -0.293 0.000 0.967 221 Q CA 1.217 56.440 55.803 -0.967 0.000 0.926 221 Q CB -0.301 27.965 28.738 -0.786 0.000 0.992 221 Q HN 0.602 nan 8.270 nan 0.000 0.506 222 K N 0.590 120.913 120.400 -0.128 0.000 2.362 222 K HA 0.001 4.429 4.320 0.179 0.000 0.200 222 K C 2.017 178.669 176.600 0.087 0.000 1.046 222 K CA 0.773 57.086 56.287 0.044 0.000 0.952 222 K CB -0.043 32.567 32.500 0.184 0.000 0.753 222 K HN 0.335 nan 8.250 nan 0.000 0.466 223 A N 1.100 123.956 122.820 0.060 0.000 2.024 223 A HA -0.123 4.305 4.320 0.179 0.000 0.220 223 A C 2.242 179.877 177.584 0.086 0.000 1.164 223 A CA 1.213 53.294 52.037 0.073 0.000 0.643 223 A CB -0.545 18.529 19.000 0.123 0.000 0.806 223 A HN 0.071 nan 8.150 nan 0.000 0.451 224 V N -0.303 119.674 119.914 0.105 0.000 2.469 224 V HA -0.263 3.964 4.120 0.179 0.000 0.251 224 V C 2.882 179.029 176.094 0.088 0.000 1.064 224 V CA 1.793 64.160 62.300 0.112 0.000 1.066 224 V CB -1.079 30.818 31.823 0.123 0.000 0.667 224 V HN 0.610 nan 8.190 nan 0.000 0.461 225 A N -0.631 122.252 122.820 0.104 0.000 2.168 225 A HA 0.206 4.633 4.320 0.179 0.000 0.215 225 A C 2.151 179.835 177.584 0.167 0.000 1.152 225 A CA 1.491 53.620 52.037 0.154 0.000 0.716 225 A CB -0.305 18.823 19.000 0.215 0.000 0.794 225 A HN 0.567 nan 8.150 nan 0.000 0.465 226 A N -2.272 120.591 122.820 0.071 0.000 2.229 226 A HA 0.458 4.885 4.320 0.179 0.000 0.211 226 A C 1.701 179.275 177.584 -0.017 0.000 1.193 226 A CA 1.085 53.105 52.037 -0.028 0.000 0.879 226 A CB -0.348 18.581 19.000 -0.117 0.000 0.911 226 A HN 1.755 nan 8.150 nan 0.000 0.492 227 G N 0.072 108.884 108.800 0.020 0.000 2.137 227 G HA2 -0.208 3.860 3.960 0.179 0.000 0.237 227 G HA3 -0.208 3.860 3.960 0.179 0.000 0.237 227 G C 0.184 175.096 174.900 0.020 0.000 1.002 227 G CA 0.400 45.511 45.100 0.020 0.000 0.702 227 G HN 1.401 nan 8.290 nan 0.000 0.515 228 I N -2.209 118.379 120.570 0.031 0.000 2.750 228 I HA 0.794 5.071 4.170 0.179 0.000 0.308 228 I C -1.991 174.168 176.117 0.069 0.000 1.016 228 I CA -3.147 58.176 61.300 0.039 0.000 1.098 228 I CB 1.986 40.009 38.000 0.039 0.000 1.279 228 I HN -0.081 nan 8.210 nan 0.000 0.454 229 P HA 0.185 nan 4.420 nan 0.000 0.265 229 P C -0.353 177.017 177.300 0.117 0.000 1.193 229 P CA 0.259 63.398 63.100 0.065 0.000 0.765 229 P CB 0.781 32.492 31.700 0.018 0.000 0.823 230 G N 2.375 111.294 108.800 0.198 0.000 2.542 230 G HA2 0.690 4.757 3.960 0.179 0.000 0.311 230 G HA3 0.690 4.757 3.960 0.179 0.000 0.311 230 G C -1.209 173.868 174.900 0.295 0.000 1.298 230 G CA -0.723 44.554 45.100 0.296 0.000 0.973 230 G HN 0.437 nan 8.290 nan 0.000 0.487 231 I N 0.426 121.127 120.570 0.219 0.000 2.619 231 I HA 0.345 4.623 4.170 0.179 0.000 0.292 231 I C -0.509 175.723 176.117 0.191 0.000 1.100 231 I CA -0.692 60.705 61.300 0.162 0.000 1.043 231 I CB 2.779 40.795 38.000 0.025 0.000 1.239 231 I HN 0.420 nan 8.210 nan 0.000 0.420 232 Q N 5.429 125.361 119.800 0.221 0.000 2.333 232 Q HA 0.666 5.114 4.340 0.179 0.000 0.265 232 Q C -1.846 174.286 176.000 0.221 0.000 0.989 232 Q CA -0.446 55.478 55.803 0.201 0.000 0.842 232 Q CB 2.615 31.477 28.738 0.206 0.000 1.262 232 Q HN 0.592 nan 8.270 nan 0.000 0.451 233 V N 2.992 123.031 119.914 0.209 0.000 3.046 233 V HA 0.355 4.583 4.120 0.179 0.000 0.316 233 V C -1.155 175.041 176.094 0.171 0.000 1.104 233 V CA -0.771 61.679 62.300 0.249 0.000 1.006 233 V CB 2.175 34.166 31.823 0.280 0.000 1.058 233 V HN 0.943 nan 8.190 nan 0.000 0.440 234 D N 3.010 123.487 120.400 0.128 0.000 2.339 234 D HA 0.276 5.024 4.640 0.179 0.000 0.256 234 D C 1.010 177.373 176.300 0.106 0.000 1.214 234 D CA 0.691 54.750 54.000 0.098 0.000 0.877 234 D CB 1.514 42.334 40.800 0.032 0.000 1.111 234 D HN 0.745 nan 8.370 nan 0.000 0.478 235 G N 3.478 112.360 108.800 0.137 0.000 2.848 235 G HA2 -0.086 3.982 3.960 0.179 0.000 0.208 235 G HA3 -0.086 3.982 3.960 0.179 0.000 0.208 235 G C 1.020 175.985 174.900 0.107 0.000 1.152 235 G CA 0.103 45.274 45.100 0.119 0.000 0.789 235 G HN 0.475 nan 8.290 nan 0.000 0.531 236 M N 0.539 120.212 119.600 0.121 0.000 2.405 236 M HA 0.232 4.819 4.480 0.179 0.000 0.292 236 M C -0.552 175.775 176.300 0.044 0.000 1.111 236 M CA -0.122 55.244 55.300 0.111 0.000 0.979 236 M CB 0.586 33.299 32.600 0.188 0.000 1.426 236 M HN -0.027 nan 8.290 nan 0.000 0.509 237 D N 1.730 122.137 120.400 0.012 0.000 2.454 237 D HA 0.283 5.031 4.640 0.179 0.000 0.225 237 D C -2.061 174.182 176.300 -0.094 0.000 1.081 237 D CA -1.721 52.252 54.000 -0.046 0.000 0.864 237 D CB 2.377 43.142 40.800 -0.058 0.000 1.040 237 D HN -0.067 nan 8.370 nan 0.000 0.517 238 P HA -0.114 nan 4.420 nan 0.000 0.214 238 P C 1.722 178.877 177.300 -0.241 0.000 1.163 238 P CA 0.962 63.853 63.100 -0.347 0.000 0.889 238 P CB 0.353 31.550 31.700 -0.839 0.000 0.790 239 L N -1.514 119.573 121.223 -0.227 0.000 2.141 239 L HA -0.129 4.319 4.340 0.179 0.000 0.209 239 L C 2.456 179.358 176.870 0.052 0.000 1.094 239 L CA 1.407 56.194 54.840 -0.088 0.000 0.763 239 L CB -1.121 40.853 42.059 -0.142 0.000 0.908 239 L HN -0.040 nan 8.230 nan 0.000 0.437 240 A N -0.156 122.661 122.820 -0.006 0.000 1.873 240 A HA -0.109 4.319 4.320 0.179 0.000 0.215 240 A C 2.304 180.019 177.584 0.219 0.000 1.186 240 A CA 1.476 53.559 52.037 0.078 0.000 0.616 240 A CB -0.718 18.224 19.000 -0.096 0.000 0.823 240 A HN 0.169 nan 8.150 nan 0.000 0.442 241 V N -1.281 118.711 119.914 0.131 0.000 2.515 241 V HA -0.258 3.970 4.120 0.179 0.000 0.250 241 V C 2.330 178.501 176.094 0.128 0.000 1.058 241 V CA 1.965 64.343 62.300 0.130 0.000 1.064 241 V CB -1.067 30.811 31.823 0.093 0.000 0.675 241 V HN 0.707 nan 8.190 nan 0.000 0.461 242 Y N 1.548 121.870 120.300 0.036 0.000 2.181 242 Y HA -0.183 4.473 4.550 0.177 0.000 0.288 242 Y C 2.389 178.333 175.900 0.074 0.000 1.146 242 Y CA 1.561 59.692 58.100 0.051 0.000 1.164 242 Y CB -0.443 38.034 38.460 0.027 0.000 0.982 242 Y HN 0.149 nan 8.280 nan 0.000 0.515 243 A N 0.331 123.244 122.820 0.155 0.000 1.930 243 A HA -0.042 4.386 4.320 0.179 0.000 0.217 243 A C 2.385 179.961 177.584 -0.013 0.000 1.175 243 A CA 1.608 53.706 52.037 0.102 0.000 0.627 243 A CB -1.402 17.777 19.000 0.299 0.000 0.815 243 A HN 0.588 nan 8.150 nan 0.000 0.443 244 A N -0.520 122.320 122.820 0.033 0.000 1.898 244 A HA 0.019 4.447 4.320 0.179 0.000 0.216 244 A C 2.190 179.717 177.584 -0.096 0.000 1.181 244 A CA 1.774 53.776 52.037 -0.058 0.000 0.620 244 A CB -0.816 18.195 19.000 0.019 0.000 0.819 244 A HN 0.381 nan 8.150 nan 0.000 0.442 245 V N 0.230 120.078 119.914 -0.110 0.000 2.453 245 V HA -0.217 4.010 4.120 0.179 0.000 0.247 245 V C 2.486 178.459 176.094 -0.202 0.000 1.048 245 V CA 2.199 64.409 62.300 -0.149 0.000 1.049 245 V CB -0.638 31.101 31.823 -0.141 0.000 0.672 245 V HN 0.682 nan 8.190 nan 0.000 0.457 246 K N 0.670 120.897 120.400 -0.289 0.000 2.026 246 K HA -0.189 4.238 4.320 0.179 0.000 0.208 246 K C 2.218 178.720 176.600 -0.163 0.000 1.048 246 K CA 1.680 57.799 56.287 -0.281 0.000 0.929 246 K CB -0.361 31.913 32.500 -0.376 0.000 0.713 246 K HN 0.400 nan 8.250 nan 0.000 0.439 247 A N 1.018 123.756 122.820 -0.137 0.000 1.902 247 A HA -0.109 4.318 4.320 0.179 0.000 0.217 247 A C 2.312 179.835 177.584 -0.101 0.000 1.181 247 A CA 1.935 53.908 52.037 -0.105 0.000 0.623 247 A CB -0.791 18.139 19.000 -0.117 0.000 0.818 247 A HN 0.512 nan 8.150 nan 0.000 0.443 248 A N -0.722 122.031 122.820 -0.111 0.000 2.015 248 A HA -0.097 4.330 4.320 0.179 0.000 0.219 248 A C 2.212 179.733 177.584 -0.105 0.000 1.163 248 A CA 1.545 53.522 52.037 -0.099 0.000 0.646 248 A CB -0.418 18.521 19.000 -0.101 0.000 0.806 248 A HN 0.560 nan 8.150 nan 0.000 0.448 249 R N -0.224 120.205 120.500 -0.119 0.000 2.057 249 R HA -0.106 4.341 4.340 0.179 0.000 0.229 249 R C 2.045 178.294 176.300 -0.086 0.000 1.136 249 R CA 1.540 57.574 56.100 -0.112 0.000 0.952 249 R CB -0.271 29.954 30.300 -0.125 0.000 0.848 249 R HN 0.649 nan 8.270 nan 0.000 0.430 250 E N 0.024 120.177 120.200 -0.079 0.000 2.049 250 E HA -0.280 4.178 4.350 0.179 0.000 0.198 250 E C 2.138 178.707 176.600 -0.052 0.000 1.007 250 E CA 1.528 57.893 56.400 -0.059 0.000 0.809 250 E CB -0.157 29.512 29.700 -0.052 0.000 0.749 250 E HN 0.251 nan 8.360 nan 0.000 0.450 251 R N 0.457 120.924 120.500 -0.056 0.000 2.091 251 R HA -0.189 4.259 4.340 0.179 0.000 0.238 251 R C 2.228 178.501 176.300 -0.045 0.000 1.136 251 R CA 1.451 57.523 56.100 -0.047 0.000 0.959 251 R CB -0.202 30.068 30.300 -0.049 0.000 0.856 251 R HN 0.167 nan 8.270 nan 0.000 0.437 252 A N 1.796 124.581 122.820 -0.057 0.000 1.855 252 A HA -0.126 4.302 4.320 0.179 0.000 0.215 252 A C 2.165 179.720 177.584 -0.049 0.000 1.191 252 A CA 1.499 53.502 52.037 -0.058 0.000 0.613 252 A CB -0.738 18.212 19.000 -0.084 0.000 0.829 252 A HN 0.597 nan 8.150 nan 0.000 0.442 253 I N -3.017 117.522 120.570 -0.051 0.000 3.010 253 I HA -0.087 4.190 4.170 0.179 0.000 0.271 253 I C 0.791 176.889 176.117 -0.032 0.000 1.293 253 I CA 1.700 62.974 61.300 -0.042 0.000 1.452 253 I CB -0.479 37.495 38.000 -0.042 0.000 1.082 253 I HN 0.078 nan 8.210 nan 0.000 0.484 254 N N 1.518 120.199 118.700 -0.031 0.000 2.230 254 N HA 0.222 5.069 4.740 0.179 0.000 0.202 254 N C 1.117 176.615 175.510 -0.020 0.000 1.119 254 N CA 0.856 53.892 53.050 -0.024 0.000 0.851 254 N CB 0.838 39.310 38.487 -0.024 0.000 0.990 254 N HN 0.555 nan 8.380 nan 0.000 0.497 255 G N 0.679 109.466 108.800 -0.022 0.000 2.176 255 G HA2 -0.302 3.765 3.960 0.179 0.000 0.252 255 G HA3 -0.302 3.765 3.960 0.179 0.000 0.252 255 G C 0.591 175.483 174.900 -0.013 0.000 1.024 255 G CA 0.267 45.357 45.100 -0.016 0.000 0.755 255 G HN 0.463 nan 8.290 nan 0.000 0.507 256 E N -0.476 119.713 120.200 -0.017 0.000 2.474 256 E HA 0.417 4.874 4.350 0.179 0.000 0.194 256 E C 1.482 178.076 176.600 -0.010 0.000 1.041 256 E CA 0.440 56.832 56.400 -0.015 0.000 0.874 256 E CB 0.428 30.116 29.700 -0.020 0.000 0.914 256 E HN 1.514 nan 8.360 nan 0.000 0.498 257 G N 2.099 110.894 108.800 -0.009 0.000 2.434 257 G HA2 -0.139 3.929 3.960 0.179 0.000 0.671 257 G HA3 -0.139 3.929 3.960 0.179 0.000 0.671 257 G C -2.974 171.926 174.900 0.000 0.000 1.280 257 G CA -0.926 44.176 45.100 0.004 0.000 0.975 257 G HN -0.103 nan 8.290 nan 0.000 0.510 258 P HA 0.574 nan 4.420 nan 0.000 0.278 258 P C -0.527 176.818 177.300 0.075 0.000 1.258 258 P CA 0.088 63.220 63.100 0.054 0.000 0.811 258 P CB 1.612 33.432 31.700 0.201 0.000 1.063 259 T N 0.841 115.447 114.554 0.087 0.000 2.933 259 T HA 0.413 4.870 4.350 0.179 0.000 0.305 259 T C -0.891 173.909 174.700 0.166 0.000 1.092 259 T CA -0.351 61.802 62.100 0.089 0.000 1.008 259 T CB 1.132 70.008 68.868 0.013 0.000 1.102 259 T HN 0.265 nan 8.240 nan 0.000 0.469 260 L N 3.924 125.246 121.223 0.166 0.000 2.307 260 L HA 0.679 5.126 4.340 0.179 0.000 0.284 260 L C -1.304 175.658 176.870 0.153 0.000 1.023 260 L CA -0.568 54.392 54.840 0.200 0.000 0.810 260 L CB 0.625 42.790 42.059 0.176 0.000 1.231 260 L HN 0.528 nan 8.230 nan 0.000 0.423 261 I N 4.764 125.421 120.570 0.144 0.000 2.410 261 I HA 0.360 4.638 4.170 0.179 0.000 0.286 261 I C -0.239 175.960 176.117 0.136 0.000 1.009 261 I CA -0.359 61.010 61.300 0.114 0.000 1.111 261 I CB 1.569 39.606 38.000 0.062 0.000 1.262 261 I HN 0.694 nan 8.210 nan 0.000 0.443 262 E N 5.556 125.838 120.200 0.135 0.000 2.134 262 E HA 0.415 4.873 4.350 0.179 0.000 0.278 262 E C -0.609 176.064 176.600 0.123 0.000 0.959 262 E CA -0.380 56.093 56.400 0.123 0.000 0.783 262 E CB 1.367 31.126 29.700 0.097 0.000 1.095 262 E HN 0.685 nan 8.360 nan 0.000 0.399 263 T N 1.981 116.605 114.554 0.116 0.000 2.902 263 T HA 0.478 4.936 4.350 0.179 0.000 0.283 263 T C 0.044 174.810 174.700 0.109 0.000 1.009 263 T CA -0.897 61.275 62.100 0.119 0.000 1.051 263 T CB 0.781 69.719 68.868 0.116 0.000 0.999 263 T HN 0.400 nan 8.240 nan 0.000 0.474 264 L N 3.484 124.788 121.223 0.136 0.000 2.313 264 L HA 0.498 4.946 4.340 0.179 0.000 0.273 264 L C 0.419 177.414 176.870 0.208 0.000 1.028 264 L CA -0.952 53.992 54.840 0.173 0.000 0.871 264 L CB 0.207 42.404 42.059 0.230 0.000 1.242 264 L HN 0.982 nan 8.230 nan 0.000 0.434 265 C N 0.647 119.995 119.300 0.081 0.000 3.459 265 C HA 0.814 5.382 4.460 0.179 0.000 0.358 265 C C -0.552 174.284 174.990 -0.257 0.000 2.992 265 C CA -1.057 57.975 59.018 0.025 0.000 1.568 265 C CB 1.871 29.609 27.740 -0.004 0.000 3.388 265 C HN 0.603 nan 8.230 nan 0.000 0.515 266 F N -0.420 119.232 119.950 -0.497 0.000 2.744 266 F HA 0.595 5.227 4.527 0.175 0.000 0.311 266 F C -1.032 174.438 175.800 -0.550 0.000 1.144 266 F CA -0.565 57.014 58.000 -0.702 0.000 0.938 266 F CB 1.256 39.565 39.000 -1.152 0.000 1.292 266 F HN 0.664 nan 8.300 nan 0.000 0.444 267 R N 3.027 122.897 120.500 -1.050 0.000 2.445 267 R HA 0.328 4.775 4.340 0.179 0.000 0.308 267 R C -0.672 175.307 176.300 -0.536 0.000 0.961 267 R CA -0.689 55.001 56.100 -0.683 0.000 0.862 267 R CB 1.362 31.373 30.300 -0.482 0.000 1.144 267 R HN 0.672 nan 8.270 nan 0.000 0.447 268 Y N 0.145 120.408 120.300 -0.062 0.000 2.517 268 Y HA 0.164 4.823 4.550 0.181 0.000 0.281 268 Y C 1.543 177.436 175.900 -0.012 0.000 1.125 268 Y CA 0.018 58.143 58.100 0.042 0.000 1.283 268 Y CB 0.271 38.791 38.460 0.099 0.000 1.042 268 Y HN 0.676 nan 8.280 nan 0.000 0.547 269 G N -0.730 108.106 108.800 0.060 0.000 2.887 269 G HA2 0.520 4.587 3.960 0.179 0.000 0.277 269 G HA3 0.520 4.587 3.960 0.179 0.000 0.277 269 G C -2.692 172.178 174.900 -0.049 0.000 1.346 269 G CA -1.736 43.377 45.100 0.023 0.000 1.058 269 G HN -0.217 nan 8.290 nan 0.000 0.535 270 P HA 0.101 nan 4.420 nan 0.000 0.271 270 P C 0.378 177.649 177.300 -0.048 0.000 1.233 270 P CA 0.024 63.099 63.100 -0.041 0.000 0.789 270 P CB 0.638 32.326 31.700 -0.021 0.000 0.951 271 H N 0.312 119.326 119.070 -0.095 0.000 2.290 271 H HA -0.085 4.578 4.556 0.178 0.000 0.298 271 H C 0.696 175.981 175.328 -0.071 0.000 1.087 271 H CA 2.395 58.398 56.048 -0.075 0.000 1.291 271 H CB -0.161 29.571 29.762 -0.050 0.000 1.369 271 H HN 0.493 nan 8.280 nan 0.000 0.492 272 T N -4.335 110.044 114.554 -0.291 0.000 2.618 272 T HA 0.320 4.777 4.350 0.179 0.000 0.293 272 T C 0.411 175.023 174.700 -0.148 0.000 1.093 272 T CA -0.613 61.280 62.100 -0.345 0.000 1.061 272 T CB 0.994 69.652 68.868 -0.349 0.000 1.498 272 T HN 0.122 nan 8.240 nan 0.000 0.494 273 M N 0.419 119.943 119.600 -0.127 0.000 2.347 273 M HA 0.310 4.897 4.480 0.179 0.000 0.302 273 M C 1.670 177.970 176.300 0.001 0.000 1.051 273 M CA -0.161 55.119 55.300 -0.034 0.000 0.988 273 M CB -0.242 32.358 32.600 -0.001 0.000 1.475 273 M HN 0.634 nan 8.290 nan 0.000 0.530 274 S N 1.205 116.918 115.700 0.022 0.000 2.363 274 S HA -0.018 4.560 4.470 0.179 0.000 0.218 274 S C 1.573 176.204 174.600 0.050 0.000 1.035 274 S CA 1.878 60.120 58.200 0.070 0.000 1.043 274 S CB -0.135 63.141 63.200 0.127 0.000 0.986 274 S HN 0.636 nan 8.310 nan 0.000 0.423 275 G N 0.519 109.348 108.800 0.049 0.000 2.887 275 G HA2 0.189 4.256 3.960 0.179 0.000 0.210 275 G HA3 0.189 4.256 3.960 0.179 0.000 0.210 275 G C -0.284 174.633 174.900 0.029 0.000 1.964 275 G CA -0.011 45.111 45.100 0.036 0.000 0.738 275 G HN 0.285 nan 8.290 nan 0.000 0.790 276 D N 0.798 121.216 120.400 0.029 0.000 2.340 276 D HA 0.093 4.840 4.640 0.179 0.000 0.220 276 D C 1.299 177.617 176.300 0.029 0.000 1.039 276 D CA -0.006 54.009 54.000 0.025 0.000 0.866 276 D CB 0.338 41.151 40.800 0.021 0.000 0.913 276 D HN 0.078 nan 8.370 nan 0.000 0.523 277 D N 0.847 121.271 120.400 0.040 0.000 2.133 277 D HA -0.131 4.616 4.640 0.179 0.000 0.195 277 D C -0.783 175.532 176.300 0.025 0.000 0.997 277 D CA 0.989 55.018 54.000 0.049 0.000 0.840 277 D CB -1.215 39.636 40.800 0.085 0.000 0.947 277 D HN 0.263 nan 8.370 nan 0.000 0.452 278 P HA -0.049 nan 4.420 nan 0.000 0.228 278 P C 0.846 178.150 177.300 0.007 0.000 1.151 278 P CA 1.507 64.611 63.100 0.008 0.000 0.770 278 P CB 0.034 31.739 31.700 0.009 0.000 0.786 279 T N -5.536 109.025 114.554 0.013 0.000 3.132 279 T HA 0.247 4.705 4.350 0.179 0.000 0.274 279 T C 0.748 175.463 174.700 0.025 0.000 1.011 279 T CA -0.494 61.616 62.100 0.017 0.000 0.899 279 T CB -0.068 68.812 68.868 0.020 0.000 1.089 279 T HN -0.218 nan 8.240 nan 0.000 0.543 280 R N 1.513 122.024 120.500 0.019 0.000 2.594 280 R HA 0.249 4.697 4.340 0.179 0.000 0.272 280 R C -0.196 176.124 176.300 0.033 0.000 1.074 280 R CA -0.921 55.198 56.100 0.031 0.000 1.105 280 R CB -0.058 30.249 30.300 0.011 0.000 1.008 280 R HN 0.455 nan 8.270 nan 0.000 0.472 281 Y N 2.872 123.142 120.300 -0.049 0.000 2.904 281 Y HA -0.129 4.528 4.550 0.179 0.000 0.336 281 Y C -0.155 175.692 175.900 -0.088 0.000 1.263 281 Y CA 0.884 58.952 58.100 -0.054 0.000 1.547 281 Y CB 0.486 38.916 38.460 -0.050 0.000 1.272 281 Y HN 0.273 nan 8.280 nan 0.000 0.596 282 R N 4.228 124.229 120.500 -0.832 0.000 2.574 282 R HA 0.165 4.613 4.340 0.179 0.000 0.288 282 R C 0.727 176.500 176.300 -0.878 0.000 1.004 282 R CA -0.437 55.251 56.100 -0.686 0.000 0.895 282 R CB 1.611 31.732 30.300 -0.299 0.000 1.191 282 R HN 0.797 nan 8.270 nan 0.000 0.444 283 S N 1.704 117.040 115.700 -0.606 0.000 2.370 283 S HA -0.204 4.373 4.470 0.179 0.000 0.226 283 S C 1.176 175.726 174.600 -0.083 0.000 1.033 283 S CA 2.095 60.132 58.200 -0.272 0.000 1.011 283 S CB -0.049 63.162 63.200 0.018 0.000 0.852 283 S HN 0.731 nan 8.310 nan 0.000 0.457 284 K N -1.290 119.093 120.400 -0.028 0.000 3.557 284 K HA -0.329 4.099 4.320 0.179 0.000 0.292 284 K C 1.122 177.758 176.600 0.060 0.000 1.167 284 K CA 2.017 58.322 56.287 0.030 0.000 1.048 284 K CB -1.771 30.732 32.500 0.005 0.000 1.368 284 K HN 0.584 nan 8.250 nan 0.000 0.425 285 E N -0.554 119.688 120.200 0.070 0.000 2.250 285 E HA 0.234 4.692 4.350 0.179 0.000 0.192 285 E C 2.119 178.776 176.600 0.095 0.000 0.986 285 E CA 1.013 57.459 56.400 0.076 0.000 0.849 285 E CB -0.498 29.250 29.700 0.081 0.000 0.797 285 E HN 0.525 nan 8.360 nan 0.000 0.482 286 L N 0.283 121.588 121.223 0.136 0.000 2.375 286 L HA 0.297 4.745 4.340 0.179 0.000 0.215 286 L C 2.382 179.361 176.870 0.181 0.000 1.108 286 L CA 1.980 56.929 54.840 0.182 0.000 0.830 286 L CB -0.512 41.714 42.059 0.278 0.000 0.959 286 L HN 0.583 nan 8.230 nan 0.000 0.457 287 E N -0.167 120.163 120.200 0.216 0.000 2.046 287 E HA -0.215 4.242 4.350 0.179 0.000 0.190 287 E C 2.045 178.768 176.600 0.204 0.000 0.982 287 E CA 1.197 57.778 56.400 0.302 0.000 0.800 287 E CB 0.025 29.891 29.700 0.276 0.000 0.756 287 E HN 0.752 nan 8.360 nan 0.000 0.449 288 N N 1.096 119.864 118.700 0.113 0.000 2.104 288 N HA -0.192 4.655 4.740 0.179 0.000 0.190 288 N C 1.675 177.211 175.510 0.044 0.000 1.024 288 N CA 1.341 54.426 53.050 0.058 0.000 0.853 288 N CB -0.328 38.179 38.487 0.034 0.000 1.008 288 N HN 0.346 nan 8.380 nan 0.000 0.424 289 E N -0.167 120.051 120.200 0.030 0.000 2.051 289 E HA -0.153 4.304 4.350 0.179 0.000 0.192 289 E C 1.529 178.073 176.600 -0.093 0.000 0.991 289 E CA 1.041 57.404 56.400 -0.061 0.000 0.799 289 E CB -0.183 29.448 29.700 -0.115 0.000 0.748 289 E HN 0.445 nan 8.360 nan 0.000 0.449 290 W N 0.334 121.549 121.300 -0.141 0.000 2.699 290 W HA 0.071 4.829 4.660 0.163 0.000 0.249 290 W C 2.213 178.824 176.519 0.154 0.000 1.280 290 W CA 0.628 57.919 57.345 -0.091 0.000 1.345 290 W CB -0.012 29.195 29.460 -0.422 0.000 1.128 290 W HN 0.096 nan 8.180 nan 0.000 0.642 291 A N 1.255 124.238 122.820 0.272 0.000 1.969 291 A HA -0.208 4.220 4.320 0.179 0.000 0.218 291 A C 2.033 179.659 177.584 0.069 0.000 1.169 291 A CA 1.823 53.904 52.037 0.074 0.000 0.635 291 A CB -0.627 18.333 19.000 -0.066 0.000 0.810 291 A HN 0.453 nan 8.150 nan 0.000 0.445 292 K N -0.111 120.321 120.400 0.054 0.000 2.366 292 K HA 0.006 4.433 4.320 0.179 0.000 0.198 292 K C 1.021 177.652 176.600 0.052 0.000 1.044 292 K CA 1.168 57.472 56.287 0.028 0.000 0.973 292 K CB -0.098 32.395 32.500 -0.012 0.000 0.767 292 K HN 0.328 nan 8.250 nan 0.000 0.475 293 K N 1.750 122.205 120.400 0.092 0.000 2.458 293 K HA 0.024 4.451 4.320 0.179 0.000 0.194 293 K C -0.090 176.631 176.600 0.201 0.000 1.024 293 K CA -0.186 56.164 56.287 0.105 0.000 1.108 293 K CB 0.029 32.565 32.500 0.061 0.000 0.846 293 K HN 0.186 nan 8.250 nan 0.000 0.518 294 D N 2.821 123.366 120.400 0.241 0.000 2.586 294 D HA -0.057 4.690 4.640 0.179 0.000 0.234 294 D C -1.245 175.167 176.300 0.187 0.000 1.132 294 D CA -1.268 52.900 54.000 0.280 0.000 0.860 294 D CB 1.148 42.085 40.800 0.229 0.000 1.159 294 D HN 0.016 nan 8.370 nan 0.000 0.490 295 P HA -0.183 nan 4.420 nan 0.000 0.216 295 P C 1.947 179.308 177.300 0.101 0.000 1.153 295 P CA 1.003 64.163 63.100 0.100 0.000 0.858 295 P CB 0.239 31.974 31.700 0.059 0.000 0.789 296 L N -0.863 120.427 121.223 0.111 0.000 2.046 296 L HA -0.133 4.315 4.340 0.179 0.000 0.208 296 L C 2.832 179.764 176.870 0.103 0.000 1.077 296 L CA 1.256 56.156 54.840 0.099 0.000 0.747 296 L CB -1.250 40.868 42.059 0.099 0.000 0.896 296 L HN -0.148 nan 8.230 nan 0.000 0.432 297 V N 0.880 120.858 119.914 0.106 0.000 2.231 297 V HA -0.333 3.894 4.120 0.179 0.000 0.248 297 V C 2.757 178.905 176.094 0.089 0.000 1.054 297 V CA 2.561 64.915 62.300 0.090 0.000 1.015 297 V CB -0.775 31.098 31.823 0.083 0.000 0.638 297 V HN 0.616 nan 8.190 nan 0.000 0.444 298 R N -0.745 119.817 120.500 0.103 0.000 2.115 298 R HA -0.130 4.318 4.340 0.179 0.000 0.226 298 R C 2.232 178.626 176.300 0.155 0.000 1.100 298 R CA 1.824 57.988 56.100 0.107 0.000 0.980 298 R CB -0.692 29.661 30.300 0.088 0.000 0.875 298 R HN 0.404 nan 8.270 nan 0.000 0.445 299 F N 2.205 122.147 119.950 -0.012 0.000 2.325 299 F HA 0.114 4.749 4.527 0.180 0.000 0.299 299 F C 2.602 178.398 175.800 -0.007 0.000 1.090 299 F CA 0.638 58.629 58.000 -0.016 0.000 1.392 299 F CB -0.156 38.779 39.000 -0.109 0.000 1.053 299 F HN -0.064 nan 8.300 nan 0.000 0.521 300 R N 0.674 121.170 120.500 -0.008 0.000 2.070 300 R HA -0.175 4.273 4.340 0.179 0.000 0.232 300 R C 2.174 178.446 176.300 -0.046 0.000 1.138 300 R CA 1.956 58.004 56.100 -0.088 0.000 0.936 300 R CB -0.231 30.082 30.300 0.021 0.000 0.839 300 R HN 0.172 nan 8.270 nan 0.000 0.429 301 K N -0.442 119.968 120.400 0.015 0.000 2.209 301 K HA -0.176 4.252 4.320 0.179 0.000 0.204 301 K C 1.896 178.495 176.600 -0.001 0.000 1.048 301 K CA 1.366 57.665 56.287 0.020 0.000 0.940 301 K CB -0.262 32.264 32.500 0.045 0.000 0.729 301 K HN 0.186 nan 8.250 nan 0.000 0.451 302 F N 1.595 121.439 119.950 -0.177 0.000 2.146 302 F HA -0.106 4.534 4.527 0.187 0.000 0.298 302 F C 1.645 177.281 175.800 -0.273 0.000 1.096 302 F CA 1.230 59.095 58.000 -0.224 0.000 1.275 302 F CB -0.074 38.746 39.000 -0.300 0.000 1.008 302 F HN -0.133 nan 8.300 nan 0.000 0.480 303 L N -0.127 120.842 121.223 -0.424 0.000 2.131 303 L HA -0.113 4.335 4.340 0.179 0.000 0.206 303 L C 2.329 179.075 176.870 -0.205 0.000 1.087 303 L CA 1.235 55.827 54.840 -0.413 0.000 0.767 303 L CB -0.716 41.138 42.059 -0.341 0.000 0.917 303 L HN 0.132 nan 8.230 nan 0.000 0.441 304 E N 0.547 120.692 120.200 -0.092 0.000 2.110 304 E HA -0.202 4.255 4.350 0.179 0.000 0.193 304 E C 2.256 178.807 176.600 -0.081 0.000 0.988 304 E CA 1.113 57.499 56.400 -0.022 0.000 0.804 304 E CB -0.169 29.550 29.700 0.030 0.000 0.745 304 E HN 0.476 nan 8.360 nan 0.000 0.458 305 A N 1.359 124.100 122.820 -0.132 0.000 2.070 305 A HA -0.164 4.263 4.320 0.179 0.000 0.220 305 A C 1.765 179.248 177.584 -0.169 0.000 1.159 305 A CA 1.207 53.164 52.037 -0.134 0.000 0.656 305 A CB -0.114 18.801 19.000 -0.143 0.000 0.800 305 A HN 0.019 nan 8.150 nan 0.000 0.453 306 K N -1.181 119.077 120.400 -0.237 0.000 2.397 306 K HA 0.288 4.715 4.320 0.179 0.000 0.202 306 K C 0.683 177.203 176.600 -0.133 0.000 1.022 306 K CA 0.339 56.494 56.287 -0.220 0.000 1.141 306 K CB 0.177 32.468 32.500 -0.348 0.000 0.857 306 K HN 0.506 nan 8.250 nan 0.000 0.514 307 G N 1.839 110.583 108.800 -0.094 0.000 2.371 307 G HA2 -0.250 3.818 3.960 0.179 0.000 0.299 307 G HA3 -0.250 3.818 3.960 0.179 0.000 0.299 307 G C 0.302 175.182 174.900 -0.032 0.000 1.014 307 G CA 0.169 45.238 45.100 -0.051 0.000 1.097 307 G HN 0.364 nan 8.290 nan 0.000 0.512 308 L N -1.939 119.278 121.223 -0.010 0.000 2.920 308 L HA 0.376 4.823 4.340 0.179 0.000 0.257 308 L C 0.764 177.754 176.870 0.200 0.000 1.150 308 L CA -0.383 54.485 54.840 0.047 0.000 0.959 308 L CB 0.553 42.609 42.059 -0.005 0.000 1.321 308 L HN 0.499 nan 8.230 nan 0.000 0.555 309 W N 1.603 122.852 121.300 -0.086 0.000 2.900 309 W HA 0.421 5.191 4.660 0.184 0.000 0.336 309 W C -0.635 175.859 176.519 -0.042 0.000 1.064 309 W CA -0.502 56.810 57.345 -0.056 0.000 1.237 309 W CB 2.187 31.608 29.460 -0.065 0.000 1.391 309 W HN -0.110 nan 8.180 nan 0.000 0.468 310 S N 2.111 117.559 115.700 -0.419 0.000 2.648 310 S HA 0.285 4.862 4.470 0.179 0.000 0.305 310 S C 0.655 175.004 174.600 -0.419 0.000 1.094 310 S CA -0.612 57.410 58.200 -0.297 0.000 0.983 310 S CB 1.935 64.995 63.200 -0.234 0.000 1.101 310 S HN 0.546 nan 8.310 nan 0.000 0.514 311 E N 0.218 120.300 120.200 -0.197 0.000 2.511 311 E HA -0.026 4.431 4.350 0.179 0.000 0.196 311 E C 0.147 176.648 176.600 -0.165 0.000 1.066 311 E CA 0.406 56.725 56.400 -0.136 0.000 0.871 311 E CB -0.168 29.507 29.700 -0.041 0.000 0.863 311 E HN 0.678 nan 8.360 nan 0.000 0.520 312 E N 1.097 121.160 120.200 -0.229 0.000 2.364 312 E HA 0.037 4.495 4.350 0.179 0.000 0.196 312 E C 1.455 177.906 176.600 -0.248 0.000 0.990 312 E CA 0.276 56.565 56.400 -0.186 0.000 0.886 312 E CB 0.252 29.864 29.700 -0.146 0.000 0.866 312 E HN 0.479 nan 8.360 nan 0.000 0.493 313 E N 0.936 120.864 120.200 -0.453 0.000 2.170 313 E HA -0.103 4.355 4.350 0.179 0.000 0.191 313 E C 1.826 178.161 176.600 -0.441 0.000 0.981 313 E CA 0.434 56.510 56.400 -0.541 0.000 0.830 313 E CB 0.168 29.293 29.700 -0.958 0.000 0.775 313 E HN 0.158 nan 8.360 nan 0.000 0.470 314 E N 1.191 121.124 120.200 -0.444 0.000 2.051 314 E HA -0.206 4.251 4.350 0.179 0.000 0.192 314 E C 1.680 178.313 176.600 0.056 0.000 0.991 314 E CA 1.492 57.919 56.400 0.046 0.000 0.799 314 E CB 0.114 29.919 29.700 0.176 0.000 0.748 314 E HN 0.084 nan 8.360 nan 0.000 0.449 315 N N 0.664 119.353 118.700 -0.018 0.000 2.166 315 N HA -0.132 4.716 4.740 0.179 0.000 0.186 315 N C 1.375 176.885 175.510 -0.000 0.000 1.019 315 N CA 1.131 54.179 53.050 -0.002 0.000 0.856 315 N CB -0.293 38.179 38.487 -0.025 0.000 0.993 315 N HN 0.167 nan 8.380 nan 0.000 0.426 316 N N 0.242 118.927 118.700 -0.025 0.000 2.058 316 N HA -0.087 4.761 4.740 0.179 0.000 0.191 316 N C 1.718 177.254 175.510 0.045 0.000 1.037 316 N CA 0.818 53.866 53.050 -0.003 0.000 0.848 316 N CB -0.672 37.800 38.487 -0.026 0.000 1.021 316 N HN 0.039 nan 8.380 nan 0.000 0.422 317 V N 1.724 121.691 119.914 0.089 0.000 2.490 317 V HA -0.158 4.070 4.120 0.179 0.000 0.250 317 V C 2.199 178.351 176.094 0.097 0.000 1.061 317 V CA 1.102 63.501 62.300 0.164 0.000 1.064 317 V CB -0.416 31.584 31.823 0.294 0.000 0.670 317 V HN 0.264 nan 8.190 nan 0.000 0.461 318 I N -0.487 120.126 120.570 0.073 0.000 2.353 318 I HA -0.120 4.158 4.170 0.179 0.000 0.248 318 I C 2.562 178.669 176.117 -0.016 0.000 1.119 318 I CA 1.034 62.349 61.300 0.025 0.000 1.417 318 I CB -0.299 37.727 38.000 0.044 0.000 1.078 318 I HN 0.276 nan 8.210 nan 0.000 0.421 319 E N 0.464 120.663 120.200 -0.001 0.000 2.152 319 E HA -0.224 4.234 4.350 0.179 0.000 0.192 319 E C 1.966 178.556 176.600 -0.017 0.000 0.983 319 E CA 0.817 57.211 56.400 -0.010 0.000 0.818 319 E CB -0.242 29.457 29.700 -0.001 0.000 0.758 319 E HN 0.535 nan 8.360 nan 0.000 0.467 320 Q N 0.339 120.139 119.800 -0.001 0.000 2.079 320 Q HA -0.083 4.365 4.340 0.179 0.000 0.200 320 Q C 1.974 177.937 176.000 -0.062 0.000 0.974 320 Q CA 1.460 57.273 55.803 0.018 0.000 0.840 320 Q CB -0.028 28.765 28.738 0.092 0.000 0.898 320 Q HN 0.183 nan 8.270 nan 0.000 0.430 321 A N 0.966 123.649 122.820 -0.229 0.000 1.969 321 A HA -0.149 4.278 4.320 0.179 0.000 0.218 321 A C 1.946 179.358 177.584 -0.287 0.000 1.169 321 A CA 1.368 53.042 52.037 -0.605 0.000 0.635 321 A CB -0.259 18.150 19.000 -0.985 0.000 0.810 321 A HN 0.309 nan 8.150 nan 0.000 0.445 322 K N -0.402 119.907 120.400 -0.151 0.000 2.097 322 K HA -0.101 4.327 4.320 0.179 0.000 0.205 322 K C 1.926 178.501 176.600 -0.042 0.000 1.050 322 K CA 1.398 57.638 56.287 -0.078 0.000 0.938 322 K CB -0.097 32.373 32.500 -0.050 0.000 0.718 322 K HN 0.580 nan 8.250 nan 0.000 0.442 323 E N 0.728 120.910 120.200 -0.031 0.000 2.072 323 E HA -0.150 4.308 4.350 0.179 0.000 0.190 323 E C 1.871 178.481 176.600 0.016 0.000 0.982 323 E CA 0.843 57.241 56.400 -0.003 0.000 0.803 323 E CB 0.129 29.832 29.700 0.005 0.000 0.755 323 E HN 0.320 nan 8.360 nan 0.000 0.453 324 E N 0.653 120.866 120.200 0.021 0.000 2.110 324 E HA -0.155 4.303 4.350 0.179 0.000 0.193 324 E C 2.107 178.760 176.600 0.088 0.000 0.988 324 E CA 0.626 57.064 56.400 0.063 0.000 0.804 324 E CB -0.010 29.760 29.700 0.117 0.000 0.745 324 E HN 0.253 nan 8.360 nan 0.000 0.458 325 I N 0.962 121.576 120.570 0.073 0.000 2.252 325 I HA -0.251 4.027 4.170 0.179 0.000 0.245 325 I C 2.336 178.542 176.117 0.149 0.000 1.102 325 I CA 0.863 62.262 61.300 0.166 0.000 1.385 325 I CB -0.089 37.974 38.000 0.104 0.000 1.064 325 I HN -0.018 nan 8.210 nan 0.000 0.414 326 K N 1.048 121.483 120.400 0.059 0.000 2.097 326 K HA -0.186 4.242 4.320 0.179 0.000 0.206 326 K C 1.823 178.449 176.600 0.044 0.000 1.049 326 K CA 1.502 57.806 56.287 0.029 0.000 0.933 326 K CB -0.239 32.263 32.500 0.004 0.000 0.717 326 K HN 0.594 nan 8.250 nan 0.000 0.442 327 E N -0.095 120.138 120.200 0.056 0.000 2.230 327 E HA 0.005 4.463 4.350 0.179 0.000 0.192 327 E C 1.906 178.550 176.600 0.073 0.000 0.987 327 E CA 0.690 57.114 56.400 0.041 0.000 0.841 327 E CB -0.086 29.626 29.700 0.020 0.000 0.783 327 E HN 0.111 nan 8.360 nan 0.000 0.481 328 A N 1.999 124.913 122.820 0.157 0.000 1.897 328 A HA -0.055 4.373 4.320 0.179 0.000 0.215 328 A C 2.241 180.043 177.584 0.364 0.000 1.181 328 A CA 0.702 52.892 52.037 0.254 0.000 0.620 328 A CB -0.369 18.789 19.000 0.264 0.000 0.821 328 A HN 0.249 nan 8.150 nan 0.000 0.443 329 I N -0.092 120.667 120.570 0.315 0.000 2.493 329 I HA -0.151 4.126 4.170 0.179 0.000 0.254 329 I C 2.200 178.358 176.117 0.067 0.000 1.160 329 I CA 1.604 62.974 61.300 0.116 0.000 1.445 329 I CB -0.598 37.322 38.000 -0.134 0.000 1.086 329 I HN 0.440 nan 8.210 nan 0.000 0.433 330 K N 0.752 121.185 120.400 0.056 0.000 2.076 330 K HA -0.188 4.240 4.320 0.179 0.000 0.204 330 K C 2.164 178.771 176.600 0.012 0.000 1.051 330 K CA 1.011 57.308 56.287 0.018 0.000 0.949 330 K CB -0.002 32.500 32.500 0.002 0.000 0.726 330 K HN 0.063 nan 8.250 nan 0.000 0.443 331 K N 0.057 120.462 120.400 0.008 0.000 2.211 331 K HA -0.058 4.370 4.320 0.179 0.000 0.203 331 K C 1.803 178.422 176.600 0.031 0.000 1.050 331 K CA 0.952 57.196 56.287 -0.073 0.000 0.945 331 K CB -0.006 32.335 32.500 -0.265 0.000 0.732 331 K HN 0.213 nan 8.250 nan 0.000 0.451 332 A N 1.234 124.150 122.820 0.160 0.000 1.968 332 A HA -0.138 4.289 4.320 0.179 0.000 0.217 332 A C 1.376 179.012 177.584 0.087 0.000 1.169 332 A CA 1.658 53.813 52.037 0.196 0.000 0.638 332 A CB -0.223 18.920 19.000 0.240 0.000 0.812 332 A HN 0.278 nan 8.150 nan 0.000 0.446 333 D N 0.000 120.433 120.400 0.054 0.000 2.183 333 D HA -0.071 4.676 4.640 0.179 0.000 0.203 333 D C 1.728 178.039 176.300 0.018 0.000 0.969 333 D CA 1.199 55.217 54.000 0.030 0.000 0.842 333 D CB -0.313 40.495 40.800 0.013 0.000 0.957 333 D HN 0.648 nan 8.370 nan 0.000 0.484 334 E N 0.322 120.523 120.200 0.001 0.000 2.358 334 E HA -0.020 4.438 4.350 0.179 0.000 0.195 334 E C 0.381 176.968 176.600 -0.022 0.000 1.010 334 E CA 0.331 56.721 56.400 -0.016 0.000 0.856 334 E CB -0.009 29.667 29.700 -0.041 0.000 0.795 334 E HN 0.280 nan 8.360 nan 0.000 0.504 335 T N 1.763 116.304 114.554 -0.023 0.000 2.888 335 T HA 0.149 4.607 4.350 0.179 0.000 0.301 335 T C -1.983 172.717 174.700 -0.000 0.000 1.001 335 T CA -1.617 60.445 62.100 -0.063 0.000 1.147 335 T CB 0.769 69.551 68.868 -0.144 0.000 0.931 335 T HN -0.119 nan 8.240 nan 0.000 0.541 336 P HA 0.264 nan 4.420 nan 0.000 0.271 336 P C -0.121 177.293 177.300 0.189 0.000 1.218 336 P CA -0.639 62.512 63.100 0.085 0.000 0.780 336 P CB 0.661 32.398 31.700 0.062 0.000 0.901 337 K N 1.521 122.006 120.400 0.141 0.000 2.455 337 K HA -0.027 4.400 4.320 0.179 0.000 0.269 337 K C 0.685 177.360 176.600 0.126 0.000 0.972 337 K CA 0.649 57.011 56.287 0.126 0.000 0.938 337 K CB -0.030 32.514 32.500 0.072 0.000 0.931 337 K HN 0.430 nan 8.250 nan 0.000 0.507 338 Q N 1.491 121.320 119.800 0.047 0.000 2.214 338 Q HA 0.402 4.849 4.340 0.179 0.000 0.251 338 Q C -0.680 175.349 176.000 0.048 0.000 0.936 338 Q CA -0.664 55.190 55.803 0.085 0.000 0.894 338 Q CB 1.603 30.348 28.738 0.010 0.000 1.252 338 Q HN 0.315 nan 8.270 nan 0.000 0.448 339 K N 0.144 120.568 120.400 0.041 0.000 2.400 339 K HA 0.317 4.745 4.320 0.179 0.000 0.246 339 K C 0.361 176.923 176.600 -0.063 0.000 0.995 339 K CA -0.760 55.526 56.287 -0.002 0.000 0.840 339 K CB 1.623 34.129 32.500 0.011 0.000 1.293 339 K HN 0.203 nan 8.250 nan 0.000 0.445 340 V N 0.989 120.843 119.914 -0.099 0.000 2.469 340 V HA -0.271 3.957 4.120 0.179 0.000 0.251 340 V C 2.214 178.200 176.094 -0.179 0.000 1.064 340 V CA 2.596 64.764 62.300 -0.221 0.000 1.066 340 V CB -1.147 30.385 31.823 -0.485 0.000 0.667 340 V HN 1.042 nan 8.190 nan 0.000 0.461 341 T N -2.515 111.970 114.554 -0.115 0.000 2.867 341 T HA -0.200 4.258 4.350 0.179 0.000 0.268 341 T C 1.563 176.262 174.700 -0.001 0.000 1.057 341 T CA 1.437 63.494 62.100 -0.071 0.000 1.136 341 T CB -0.364 68.403 68.868 -0.168 0.000 0.874 341 T HN 0.430 nan 8.240 nan 0.000 0.466 342 D N 1.565 121.919 120.400 -0.076 0.000 2.117 342 D HA 0.033 4.781 4.640 0.179 0.000 0.198 342 D C 2.122 178.218 176.300 -0.341 0.000 0.982 342 D CA 0.825 54.708 54.000 -0.194 0.000 0.828 342 D CB -0.165 40.498 40.800 -0.227 0.000 0.967 342 D HN 0.384 nan 8.370 nan 0.000 0.464 343 L N 0.423 121.478 121.223 -0.280 0.000 2.217 343 L HA -0.003 4.445 4.340 0.179 0.000 0.211 343 L C 2.407 179.191 176.870 -0.143 0.000 1.107 343 L CA 0.381 55.070 54.840 -0.253 0.000 0.783 343 L CB -0.080 41.864 42.059 -0.191 0.000 0.919 343 L HN -0.013 nan 8.230 nan 0.000 0.442 344 I N -0.481 120.042 120.570 -0.078 0.000 2.480 344 I HA -0.184 4.093 4.170 0.179 0.000 0.251 344 I C 2.686 178.831 176.117 0.048 0.000 1.124 344 I CA 1.101 62.409 61.300 0.013 0.000 1.444 344 I CB -0.143 37.904 38.000 0.080 0.000 1.098 344 I HN 0.275 nan 8.210 nan 0.000 0.428 345 S N 1.838 117.562 115.700 0.040 0.000 2.442 345 S HA -0.122 4.456 4.470 0.179 0.000 0.236 345 S C 1.685 176.281 174.600 -0.007 0.000 1.007 345 S CA 0.783 58.994 58.200 0.019 0.000 0.965 345 S CB -0.751 62.467 63.200 0.030 0.000 0.773 345 S HN 0.661 nan 8.310 nan 0.000 0.504 346 I N -3.359 117.179 120.570 -0.054 0.000 3.891 346 I HA 0.361 4.639 4.170 0.179 0.000 0.331 346 I C 1.365 177.441 176.117 -0.067 0.000 1.406 346 I CA -0.254 61.010 61.300 -0.061 0.000 1.139 346 I CB -0.042 37.890 38.000 -0.114 0.000 1.056 346 I HN 0.078 nan 8.210 nan 0.000 0.399 347 M N 0.865 120.453 119.600 -0.021 0.000 2.394 347 M HA 0.319 4.906 4.480 0.179 0.000 0.266 347 M C 0.060 176.140 176.300 -0.367 0.000 1.098 347 M CA 1.123 56.348 55.300 -0.125 0.000 1.149 347 M CB -0.343 32.320 32.600 0.105 0.000 1.369 347 M HN 0.278 nan 8.290 nan 0.000 0.450 348 F N -1.643 118.292 119.950 -0.025 0.000 2.715 348 F HA 0.230 4.865 4.527 0.180 0.000 0.318 348 F C 1.360 177.147 175.800 -0.022 0.000 1.141 348 F CA -0.971 57.018 58.000 -0.018 0.000 0.950 348 F CB 0.865 39.855 39.000 -0.016 0.000 1.374 348 F HN -0.125 nan 8.300 nan 0.000 0.477 349 E N 0.275 120.601 120.200 0.209 0.000 2.042 349 E HA -0.068 4.389 4.350 0.179 0.000 0.189 349 E C -0.098 176.549 176.600 0.078 0.000 0.974 349 E CA 0.747 57.207 56.400 0.101 0.000 0.806 349 E CB 0.186 29.933 29.700 0.078 0.000 0.769 349 E HN 0.466 nan 8.360 nan 0.000 0.451 350 E N 0.860 121.110 120.200 0.083 0.000 2.113 350 E HA 0.226 4.684 4.350 0.179 0.000 0.273 350 E C -1.161 175.405 176.600 -0.058 0.000 0.924 350 E CA -0.310 56.093 56.400 0.006 0.000 0.764 350 E CB 0.965 30.662 29.700 -0.006 0.000 1.104 350 E HN 0.162 nan 8.360 nan 0.000 0.406 351 L N 7.333 128.502 121.223 -0.090 0.000 2.418 351 L HA 0.273 4.720 4.340 0.179 0.000 0.274 351 L C -1.623 175.106 176.870 -0.234 0.000 1.135 351 L CA -1.609 53.127 54.840 -0.174 0.000 0.870 351 L CB 0.187 42.167 42.059 -0.132 0.000 1.154 351 L HN 0.496 nan 8.230 nan 0.000 0.462 352 P HA -0.070 nan 4.420 nan 0.000 0.272 352 P C 0.723 177.961 177.300 -0.103 0.000 1.230 352 P CA -0.358 62.585 63.100 -0.262 0.000 0.788 352 P CB 0.757 32.206 31.700 -0.419 0.000 0.949 353 F N 3.053 122.930 119.950 -0.122 0.000 2.085 353 F HA -0.360 4.275 4.527 0.179 0.000 0.299 353 F C 2.033 177.808 175.800 -0.042 0.000 1.096 353 F CA 2.696 60.655 58.000 -0.068 0.000 1.227 353 F CB -0.638 38.331 39.000 -0.051 0.000 0.983 353 F HN 0.350 nan 8.300 nan 0.000 0.482 354 N N 0.960 119.668 118.700 0.014 0.000 2.166 354 N HA -0.228 4.620 4.740 0.179 0.000 0.186 354 N C 1.839 177.280 175.510 -0.115 0.000 1.019 354 N CA 2.194 55.215 53.050 -0.049 0.000 0.856 354 N CB -1.138 37.395 38.487 0.078 0.000 0.993 354 N HN 0.491 nan 8.380 nan 0.000 0.426 355 L N 0.022 121.189 121.223 -0.093 0.000 2.270 355 L HA 0.079 4.527 4.340 0.179 0.000 0.210 355 L C 2.770 179.612 176.870 -0.047 0.000 1.104 355 L CA 0.531 55.349 54.840 -0.038 0.000 0.804 355 L CB -0.235 41.820 42.059 -0.006 0.000 0.937 355 L HN 0.185 nan 8.230 nan 0.000 0.450 356 K N 0.475 120.785 120.400 -0.150 0.000 2.026 356 K HA -0.253 4.174 4.320 0.179 0.000 0.208 356 K C 1.996 178.521 176.600 -0.124 0.000 1.048 356 K CA 1.669 57.868 56.287 -0.148 0.000 0.929 356 K CB 0.066 32.440 32.500 -0.209 0.000 0.713 356 K HN 0.227 nan 8.250 nan 0.000 0.439 357 E N 0.452 120.469 120.200 -0.305 0.000 2.077 357 E HA -0.225 4.233 4.350 0.179 0.000 0.193 357 E C 1.978 178.539 176.600 -0.065 0.000 0.989 357 E CA 1.273 57.517 56.400 -0.260 0.000 0.800 357 E CB 0.125 29.541 29.700 -0.473 0.000 0.746 357 E HN 0.337 nan 8.360 nan 0.000 0.452 358 Q N -0.917 118.875 119.800 -0.012 0.000 2.291 358 Q HA -0.178 4.269 4.340 0.179 0.000 0.205 358 Q C 1.645 177.769 176.000 0.207 0.000 0.970 358 Q CA 1.089 56.963 55.803 0.117 0.000 0.876 358 Q CB -0.086 28.730 28.738 0.130 0.000 0.935 358 Q HN 0.430 nan 8.270 nan 0.000 0.455 359 Y N 0.914 121.231 120.300 0.029 0.000 2.263 359 Y HA -0.220 4.438 4.550 0.179 0.000 0.292 359 Y C 2.352 178.279 175.900 0.045 0.000 1.130 359 Y CA 1.939 60.063 58.100 0.041 0.000 1.179 359 Y CB -0.110 38.345 38.460 -0.008 0.000 0.998 359 Y HN 0.180 nan 8.280 nan 0.000 0.532 360 E N 0.464 120.731 120.200 0.112 0.000 2.152 360 E HA -0.101 4.356 4.350 0.179 0.000 0.192 360 E C 1.769 178.330 176.600 -0.065 0.000 0.983 360 E CA 1.491 57.901 56.400 0.017 0.000 0.818 360 E CB -0.752 28.973 29.700 0.042 0.000 0.758 360 E HN 0.498 nan 8.360 nan 0.000 0.467 361 I N -0.303 120.228 120.570 -0.065 0.000 2.252 361 I HA -0.130 4.147 4.170 0.179 0.000 0.245 361 I C 2.104 178.041 176.117 -0.300 0.000 1.102 361 I CA 1.194 62.386 61.300 -0.180 0.000 1.385 361 I CB -1.180 36.681 38.000 -0.231 0.000 1.064 361 I HN 0.344 nan 8.210 nan 0.000 0.414 362 Y N 0.790 121.012 120.300 -0.131 0.000 2.517 362 Y HA -0.069 4.589 4.550 0.180 0.000 0.281 362 Y C 2.466 178.251 175.900 -0.192 0.000 1.125 362 Y CA 0.623 58.638 58.100 -0.141 0.000 1.283 362 Y CB -0.226 38.154 38.460 -0.134 0.000 1.042 362 Y HN 0.047 nan 8.280 nan 0.000 0.547 363 K N 1.318 121.619 120.400 -0.165 0.000 1.985 363 K HA -0.196 4.232 4.320 0.179 0.000 0.210 363 K C 2.315 178.845 176.600 -0.116 0.000 1.047 363 K CA 2.166 58.317 56.287 -0.227 0.000 0.932 363 K CB -0.439 31.880 32.500 -0.303 0.000 0.716 363 K HN 0.273 nan 8.250 nan 0.000 0.439 364 E N 0.286 120.422 120.200 -0.106 0.000 2.051 364 E HA -0.163 4.294 4.350 0.179 0.000 0.192 364 E C 2.088 178.641 176.600 -0.078 0.000 0.991 364 E CA 2.222 58.574 56.400 -0.080 0.000 0.799 364 E CB -1.305 28.347 29.700 -0.079 0.000 0.748 364 E HN 0.566 nan 8.360 nan 0.000 0.449 365 K N 0.540 120.875 120.400 -0.108 0.000 2.519 365 K HA -0.034 4.394 4.320 0.179 0.000 0.196 365 K C 1.914 178.489 176.600 -0.041 0.000 1.041 365 K CA 1.511 57.741 56.287 -0.095 0.000 0.954 365 K CB -0.408 31.988 32.500 -0.172 0.000 0.774 365 K HN 0.682 nan 8.250 nan 0.000 0.480 366 E N -0.260 119.920 120.200 -0.032 0.000 2.094 366 E HA 0.074 4.532 4.350 0.179 0.000 0.193 366 E C 0.199 176.790 176.600 -0.015 0.000 0.950 366 E CA 0.257 56.650 56.400 -0.012 0.000 0.842 366 E CB 0.592 30.283 29.700 -0.016 0.000 0.816 366 E HN 0.373 nan 8.360 nan 0.000 0.465 367 S N 1.765 117.451 115.700 -0.024 0.000 2.686 367 S HA 0.318 4.896 4.470 0.179 0.000 0.324 367 S C -0.053 174.536 174.600 -0.017 0.000 1.172 367 S CA 0.464 58.654 58.200 -0.017 0.000 1.127 367 S CB -0.287 62.903 63.200 -0.018 0.000 1.338 367 S HN 0.420 nan 8.310 nan 0.000 0.547 368 K N 0.000 120.393 120.400 -0.012 0.000 2.780 368 K HA 0.000 4.428 4.320 0.179 0.000 0.191 368 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 368 K CB 0.000 nan 32.500 nan 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543