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 3fj1_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTQHITRXR REIDEIPEAV QRLLDHGAQD VARVAAVLRL RDPSFVATVA DATA SEQUENCE RGSSDHVCTY LSYAAELLLG LPVASLGPSV ASVYDARLRL DRALCLAVSQ DATA SEQUENCE SGKSPDIVAX TRNAGRDGAL CVALTNDAAS PLAGVSAHTI DIHAGPELSV DATA SEQUENCE AATKTFVTSA VAGLXLLADW AEDDGLRAAL GNLPETLAAA SRIDWPEXRV DATA SEQUENCE AIGARPSLFT LGRGTSLAVS NEAALKFKET CQLHAESYSS AEVLHGPVSI DATA SEQUENCE VEEGFPVLGF AAGDAAEAPL AEIADQIAAK GATVFATTGR VTRARVLEHV DATA SEQUENCE RSGHALTDPL SLIVSFYSXV EAFASERGID PD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.911 174.900 0.019 0.000 0.946 0 G CA 0.000 45.121 45.100 0.035 0.000 0.502 3 Q N 1.963 121.577 119.800 -0.310 0.000 2.243 3 Q HA 0.402 4.743 4.340 0.001 0.000 0.252 3 Q C -0.120 175.649 176.000 -0.385 0.000 0.909 3 Q CA -0.676 54.987 55.803 -0.233 0.000 0.922 3 Q CB 1.021 29.687 28.738 -0.120 0.000 1.215 3 Q HN 0.584 nan 8.270 nan 0.000 0.427 4 H N 2.520 121.582 119.070 -0.013 0.000 2.500 4 H HA 0.344 4.901 4.556 0.001 0.000 0.243 4 H C -0.742 174.576 175.328 -0.017 0.000 1.318 4 H CA -0.046 55.993 56.048 -0.015 0.000 1.077 4 H CB 0.163 29.916 29.762 -0.016 0.000 1.748 4 H HN 0.477 nan 8.280 nan 0.000 0.556 5 I N 2.052 122.645 120.570 0.038 0.000 2.406 5 I HA 0.088 4.258 4.170 0.001 0.000 0.290 5 I C 0.852 176.971 176.117 0.004 0.000 0.999 5 I CA -0.791 60.521 61.300 0.021 0.000 1.124 5 I CB 1.949 39.953 38.000 0.006 0.000 1.289 5 I HN 0.153 nan 8.210 nan 0.000 0.441 6 T N 3.571 118.127 114.554 0.004 0.000 2.856 6 T HA 0.332 4.683 4.350 0.001 0.000 0.306 6 T C 0.628 175.319 174.700 -0.015 0.000 1.062 6 T CA -0.640 61.456 62.100 -0.007 0.000 1.083 6 T CB 0.700 69.561 68.868 -0.011 0.000 0.984 6 T HN 0.481 nan 8.240 nan 0.000 0.542 10 R N 1.299 121.792 120.500 -0.012 0.000 2.091 10 R HA -0.083 4.258 4.340 0.001 0.000 0.238 10 R C 1.542 177.837 176.300 -0.007 0.000 1.136 10 R CA 1.995 58.090 56.100 -0.009 0.000 0.959 10 R CB -0.280 30.013 30.300 -0.012 0.000 0.856 10 R HN 0.454 nan 8.270 nan 0.000 0.437 11 E N 0.332 120.523 120.200 -0.016 0.000 2.047 11 E HA -0.114 4.237 4.350 0.001 0.000 0.191 11 E C 2.136 178.733 176.600 -0.005 0.000 0.987 11 E CA 0.863 57.252 56.400 -0.018 0.000 0.799 11 E CB -0.054 29.619 29.700 -0.044 0.000 0.752 11 E HN 0.247 nan 8.360 nan 0.000 0.449 12 I N 1.498 122.063 120.570 -0.008 0.000 2.226 12 I HA -0.283 3.888 4.170 0.001 0.000 0.245 12 I C 1.860 177.999 176.117 0.036 0.000 1.100 12 I CA 1.021 62.337 61.300 0.027 0.000 1.374 12 I CB -0.241 37.778 38.000 0.033 0.000 1.057 12 I HN 0.056 nan 8.210 nan 0.000 0.413 13 D N 0.891 121.303 120.400 0.020 0.000 2.149 13 D HA -0.198 4.442 4.640 0.001 0.000 0.198 13 D C 1.962 178.277 176.300 0.025 0.000 0.990 13 D CA 1.330 55.342 54.000 0.019 0.000 0.839 13 D CB -0.246 40.560 40.800 0.011 0.000 0.948 13 D HN 0.460 nan 8.370 nan 0.000 0.460 14 E N -0.233 119.982 120.200 0.024 0.000 2.481 14 E HA 0.035 4.386 4.350 0.001 0.000 0.195 14 E C 2.098 178.723 176.600 0.042 0.000 1.047 14 E CA -0.192 56.224 56.400 0.028 0.000 0.867 14 E CB 0.195 29.907 29.700 0.021 0.000 0.858 14 E HN 0.312 nan 8.360 nan 0.000 0.513 15 I N 1.519 122.122 120.570 0.055 0.000 2.127 15 I HA -0.229 3.942 4.170 0.001 0.000 0.241 15 I C -0.770 175.389 176.117 0.071 0.000 1.075 15 I CA 1.266 62.612 61.300 0.077 0.000 1.334 15 I CB -1.111 36.959 38.000 0.116 0.000 1.040 15 I HN 0.084 nan 8.210 nan 0.000 0.405 16 P HA -0.176 nan 4.420 nan 0.000 0.215 16 P C 1.381 178.708 177.300 0.045 0.000 1.153 16 P CA 1.385 64.517 63.100 0.053 0.000 0.853 16 P CB -0.034 31.693 31.700 0.044 0.000 0.788 17 E N -0.810 119.414 120.200 0.041 0.000 2.208 17 E HA -0.043 4.308 4.350 0.001 0.000 0.193 17 E C 2.027 178.655 176.600 0.047 0.000 0.988 17 E CA 0.975 57.398 56.400 0.040 0.000 0.828 17 E CB -0.642 29.078 29.700 0.035 0.000 0.763 17 E HN 0.140 nan 8.360 nan 0.000 0.478 18 A N 1.073 123.924 122.820 0.052 0.000 1.877 18 A HA -0.145 4.176 4.320 0.001 0.000 0.216 18 A C 2.584 180.207 177.584 0.064 0.000 1.186 18 A CA 1.439 53.514 52.037 0.062 0.000 0.620 18 A CB -0.745 18.293 19.000 0.064 0.000 0.822 18 A HN 0.130 nan 8.150 nan 0.000 0.443 19 V N -0.026 119.922 119.914 0.057 0.000 2.332 19 V HA -0.304 3.817 4.120 0.001 0.000 0.248 19 V C 2.756 178.867 176.094 0.028 0.000 1.055 19 V CA 2.423 64.750 62.300 0.045 0.000 1.038 19 V CB -0.807 31.044 31.823 0.048 0.000 0.651 19 V HN 0.709 nan 8.190 nan 0.000 0.450 20 Q N 0.351 120.169 119.800 0.030 0.000 2.084 20 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 20 Q C 2.309 178.319 176.000 0.017 0.000 0.978 20 Q CA 1.813 57.626 55.803 0.017 0.000 0.844 20 Q CB -0.287 28.464 28.738 0.022 0.000 0.898 20 Q HN 0.541 nan 8.270 nan 0.000 0.426 21 R N -0.594 119.936 120.500 0.050 0.000 2.081 21 R HA -0.123 4.217 4.340 0.001 0.000 0.235 21 R C 2.223 178.500 176.300 -0.037 0.000 1.131 21 R CA 1.277 57.440 56.100 0.106 0.000 0.960 21 R CB -0.540 29.822 30.300 0.103 0.000 0.856 21 R HN 0.290 nan 8.270 nan 0.000 0.436 22 L N 1.244 122.432 121.223 -0.059 0.000 2.017 22 L HA -0.131 4.210 4.340 0.001 0.000 0.208 22 L C 1.962 178.768 176.870 -0.107 0.000 1.073 22 L CA 1.616 56.386 54.840 -0.115 0.000 0.745 22 L CB -0.452 41.628 42.059 0.036 0.000 0.894 22 L HN 0.112 nan 8.230 nan 0.000 0.432 23 L N -0.514 120.673 121.223 -0.060 0.000 2.042 23 L HA -0.226 4.115 4.340 0.001 0.000 0.210 23 L C 2.268 179.080 176.870 -0.097 0.000 1.076 23 L CA 1.491 56.296 54.840 -0.059 0.000 0.749 23 L CB -0.820 41.217 42.059 -0.036 0.000 0.893 23 L HN 0.318 nan 8.230 nan 0.000 0.432 24 D N -1.298 119.023 120.400 -0.132 0.000 2.085 24 D HA -0.138 4.503 4.640 0.001 0.000 0.199 24 D C 2.174 178.278 176.300 -0.327 0.000 0.981 24 D CA 1.287 55.147 54.000 -0.235 0.000 0.834 24 D CB -0.335 40.287 40.800 -0.297 0.000 0.992 24 D HN 0.370 nan 8.370 nan 0.000 0.457 25 H N -0.479 118.447 119.070 -0.240 0.000 2.502 25 H HA 0.152 4.709 4.556 0.001 0.000 0.283 25 H C 1.852 177.039 175.328 -0.235 0.000 1.015 25 H CA 1.115 57.002 56.048 -0.269 0.000 1.298 25 H CB 0.245 29.764 29.762 -0.405 0.000 1.411 25 H HN 0.152 nan 8.280 nan 0.000 0.556 26 G N 0.006 108.707 108.800 -0.165 0.000 2.887 26 G HA2 0.129 4.090 3.960 0.001 0.000 0.211 26 G HA3 0.129 4.090 3.960 0.001 0.000 0.211 26 G C 1.845 176.742 174.900 -0.005 0.000 1.152 26 G CA 0.475 45.573 45.100 -0.004 0.000 0.769 26 G HN 0.373 nan 8.290 nan 0.000 0.541 27 A N 0.825 123.620 122.820 -0.042 0.000 1.917 27 A HA -0.196 4.124 4.320 0.001 0.000 0.219 27 A C 2.170 179.741 177.584 -0.021 0.000 1.182 27 A CA 2.141 54.157 52.037 -0.035 0.000 0.633 27 A CB -0.452 18.516 19.000 -0.052 0.000 0.819 27 A HN 0.449 nan 8.150 nan 0.000 0.448 28 Q N -0.767 119.024 119.800 -0.015 0.000 2.016 28 Q HA -0.219 4.122 4.340 0.001 0.000 0.200 28 Q C 1.432 177.431 176.000 -0.003 0.000 0.978 28 Q CA 1.788 57.587 55.803 -0.008 0.000 0.833 28 Q CB -0.161 28.577 28.738 -0.000 0.000 0.895 28 Q HN 0.596 nan 8.270 nan 0.000 0.427 29 D N -0.335 120.075 120.400 0.016 0.000 2.117 29 D HA -0.136 4.505 4.640 0.001 0.000 0.197 29 D C 1.935 178.225 176.300 -0.016 0.000 0.987 29 D CA 1.026 55.035 54.000 0.015 0.000 0.829 29 D CB -0.131 40.699 40.800 0.050 0.000 0.961 29 D HN 0.125 nan 8.370 nan 0.000 0.460 30 V N 1.131 121.039 119.914 -0.010 0.000 2.343 30 V HA -0.225 3.896 4.120 0.001 0.000 0.247 30 V C 2.458 178.523 176.094 -0.048 0.000 1.051 30 V CA 1.781 64.064 62.300 -0.028 0.000 1.036 30 V CB -0.738 31.077 31.823 -0.012 0.000 0.654 30 V HN 0.197 nan 8.190 nan 0.000 0.451 31 A N -0.209 122.589 122.820 -0.036 0.000 1.930 31 A HA -0.205 4.115 4.320 0.001 0.000 0.217 31 A C 2.371 179.917 177.584 -0.064 0.000 1.175 31 A CA 1.685 53.699 52.037 -0.038 0.000 0.627 31 A CB -0.458 18.527 19.000 -0.025 0.000 0.815 31 A HN 0.500 nan 8.150 nan 0.000 0.443 32 R N -0.694 119.764 120.500 -0.070 0.000 2.081 32 R HA -0.081 4.259 4.340 0.001 0.000 0.235 32 R C 2.041 178.227 176.300 -0.191 0.000 1.131 32 R CA 1.507 57.551 56.100 -0.094 0.000 0.960 32 R CB -0.523 29.742 30.300 -0.057 0.000 0.856 32 R HN 0.395 nan 8.270 nan 0.000 0.436 33 V N 0.950 120.715 119.914 -0.247 0.000 2.358 33 V HA -0.225 3.896 4.120 0.001 0.000 0.246 33 V C 2.441 178.327 176.094 -0.346 0.000 1.047 33 V CA 1.911 63.963 62.300 -0.414 0.000 1.035 33 V CB -0.756 30.854 31.823 -0.354 0.000 0.658 33 V HN 0.407 nan 8.190 nan 0.000 0.452 34 A N 0.143 122.827 122.820 -0.227 0.000 1.940 34 A HA -0.179 4.141 4.320 0.001 0.000 0.219 34 A C 2.425 179.882 177.584 -0.212 0.000 1.176 34 A CA 2.277 54.191 52.037 -0.204 0.000 0.631 34 A CB -0.772 18.205 19.000 -0.038 0.000 0.814 34 A HN 0.587 nan 8.150 nan 0.000 0.446 35 A N -0.627 122.102 122.820 -0.152 0.000 1.877 35 A HA 0.003 4.324 4.320 0.001 0.000 0.216 35 A C 2.229 179.725 177.584 -0.147 0.000 1.186 35 A CA 1.753 53.724 52.037 -0.111 0.000 0.620 35 A CB -0.972 17.983 19.000 -0.074 0.000 0.822 35 A HN 0.411 nan 8.150 nan 0.000 0.443 36 V N 0.188 119.981 119.914 -0.202 0.000 2.332 36 V HA -0.278 3.842 4.120 0.001 0.000 0.248 36 V C 2.568 178.512 176.094 -0.251 0.000 1.055 36 V CA 2.059 64.242 62.300 -0.196 0.000 1.038 36 V CB -0.785 30.895 31.823 -0.239 0.000 0.651 36 V HN 0.569 nan 8.190 nan 0.000 0.450 37 L N -0.810 120.154 121.223 -0.432 0.000 2.093 37 L HA -0.139 4.202 4.340 0.001 0.000 0.208 37 L C 2.763 179.364 176.870 -0.448 0.000 1.085 37 L CA 1.498 55.932 54.840 -0.676 0.000 0.755 37 L CB -0.560 40.613 42.059 -1.476 0.000 0.904 37 L HN 0.217 nan 8.230 nan 0.000 0.435 38 R N -0.468 119.870 120.500 -0.270 0.000 2.092 38 R HA -0.155 4.186 4.340 0.001 0.000 0.231 38 R C 2.167 178.476 176.300 0.016 0.000 1.119 38 R CA 1.078 57.189 56.100 0.019 0.000 0.970 38 R CB -0.324 30.021 30.300 0.075 0.000 0.864 38 R HN 0.194 nan 8.270 nan 0.000 0.440 39 L N 0.998 122.196 121.223 -0.040 0.000 2.023 39 L HA -0.096 4.245 4.340 0.001 0.000 0.205 39 L C 2.113 178.976 176.870 -0.010 0.000 1.073 39 L CA 1.750 56.579 54.840 -0.018 0.000 0.745 39 L CB -0.311 41.730 42.059 -0.031 0.000 0.900 39 L HN -0.066 nan 8.230 nan 0.000 0.435 40 R N -0.094 120.382 120.500 -0.040 0.000 2.096 40 R HA -0.112 4.229 4.340 0.001 0.000 0.235 40 R C 0.323 176.636 176.300 0.021 0.000 1.127 40 R CA 0.895 56.984 56.100 -0.019 0.000 0.968 40 R CB -1.203 29.071 30.300 -0.043 0.000 0.861 40 R HN 0.486 nan 8.270 nan 0.000 0.440 41 D N -0.155 120.271 120.400 0.043 0.000 2.746 41 D HA -0.086 4.555 4.640 0.001 0.000 0.241 41 D C -2.227 174.170 176.300 0.162 0.000 1.140 41 D CA 0.168 54.254 54.000 0.145 0.000 0.707 41 D CB -0.276 40.592 40.800 0.114 0.000 1.034 41 D HN 0.200 nan 8.370 nan 0.000 0.423 42 P HA 0.111 nan 4.420 nan 0.000 0.269 42 P C 0.587 178.030 177.300 0.238 0.000 1.215 42 P CA -0.120 63.093 63.100 0.188 0.000 0.780 42 P CB 0.877 32.684 31.700 0.177 0.000 0.898 43 S N 0.288 116.112 115.700 0.207 0.000 2.540 43 S HA 0.306 4.777 4.470 0.001 0.000 0.218 43 S C 0.008 174.776 174.600 0.280 0.000 0.977 43 S CA -0.290 58.028 58.200 0.196 0.000 0.918 43 S CB -0.470 62.815 63.200 0.143 0.000 0.806 43 S HN 0.503 nan 8.310 nan 0.000 0.496 44 F N 0.443 120.445 119.950 0.087 0.000 2.678 44 F HA 0.619 5.147 4.527 0.002 0.000 0.308 44 F C -1.871 173.985 175.800 0.093 0.000 1.118 44 F CA -0.916 57.124 58.000 0.067 0.000 0.959 44 F CB 1.573 40.600 39.000 0.044 0.000 1.305 44 F HN -0.129 nan 8.300 nan 0.000 0.443 45 V N 3.309 122.943 119.914 -0.468 0.000 2.680 45 V HA 0.899 5.019 4.120 0.001 0.000 0.309 45 V C -0.647 175.191 176.094 -0.425 0.000 1.052 45 V CA -0.593 61.556 62.300 -0.251 0.000 0.908 45 V CB 1.500 33.247 31.823 -0.127 0.000 1.001 45 V HN 0.971 nan 8.190 nan 0.000 0.431 46 A N 2.498 125.262 122.820 -0.092 0.000 2.355 46 A HA 0.911 5.232 4.320 0.001 0.000 0.317 46 A C -0.037 177.542 177.584 -0.008 0.000 1.094 46 A CA -0.432 51.593 52.037 -0.019 0.000 0.764 46 A CB 1.614 20.698 19.000 0.138 0.000 1.230 46 A HN 0.979 nan 8.150 nan 0.000 0.448 47 T N -1.144 113.403 114.554 -0.012 0.000 2.888 47 T HA 0.718 5.069 4.350 0.001 0.000 0.284 47 T C -0.745 173.963 174.700 0.013 0.000 1.017 47 T CA -0.682 61.417 62.100 -0.002 0.000 1.022 47 T CB 1.402 70.264 68.868 -0.011 0.000 1.013 47 T HN 0.795 nan 8.240 nan 0.000 0.465 48 V N 1.367 121.289 119.914 0.012 0.000 2.524 48 V HA 0.878 4.999 4.120 0.001 0.000 0.297 48 V C -0.046 176.051 176.094 0.005 0.000 1.035 48 V CA -0.424 61.885 62.300 0.014 0.000 0.867 48 V CB 0.610 32.444 31.823 0.019 0.000 1.004 48 V HN 1.511 nan 8.190 nan 0.000 0.426 49 A N 5.291 128.112 122.820 0.002 0.000 2.544 49 A HA 0.969 5.290 4.320 0.001 0.000 0.291 49 A C -1.088 176.488 177.584 -0.015 0.000 1.055 49 A CA -0.874 51.159 52.037 -0.007 0.000 0.651 49 A CB 1.934 20.927 19.000 -0.012 0.000 1.296 49 A HN 0.946 nan 8.150 nan 0.000 0.431 50 R N 0.057 120.542 120.500 -0.024 0.000 2.799 50 R HA 0.812 5.153 4.340 0.001 0.000 0.270 50 R C 0.598 176.864 176.300 -0.057 0.000 1.010 50 R CA -0.239 55.840 56.100 -0.035 0.000 0.916 50 R CB 0.827 31.118 30.300 -0.015 0.000 1.228 50 R HN 2.648 nan 8.270 nan 0.000 0.469 51 G N 0.840 109.592 108.800 -0.080 0.000 2.582 51 G HA2 -0.443 3.518 3.960 0.001 0.000 0.288 51 G HA3 -0.443 3.518 3.960 0.001 0.000 0.288 51 G C 0.746 175.539 174.900 -0.179 0.000 1.247 51 G CA 0.684 45.732 45.100 -0.087 0.000 0.972 51 G HN 0.742 nan 8.290 nan 0.000 0.557 52 S N -0.504 115.183 115.700 -0.022 0.000 2.399 52 S HA -0.089 4.382 4.470 0.001 0.000 0.231 52 S C 2.626 177.310 174.600 0.141 0.000 1.022 52 S CA 2.157 60.430 58.200 0.121 0.000 0.983 52 S CB -0.526 62.823 63.200 0.248 0.000 0.803 52 S HN 0.971 nan 8.310 nan 0.000 0.480 53 S N 1.042 116.776 115.700 0.057 0.000 2.400 53 S HA -0.127 4.344 4.470 0.001 0.000 0.232 53 S C 1.519 176.119 174.600 -0.001 0.000 1.025 53 S CA 1.367 59.584 58.200 0.028 0.000 0.993 53 S CB -0.535 62.668 63.200 0.004 0.000 0.808 53 S HN 0.607 nan 8.310 nan 0.000 0.478 54 D N 0.417 120.772 120.400 -0.074 0.000 2.224 54 D HA -0.075 4.566 4.640 0.001 0.000 0.205 54 D C 1.664 177.975 176.300 0.018 0.000 0.965 54 D CA 0.799 54.757 54.000 -0.071 0.000 0.852 54 D CB -0.084 40.642 40.800 -0.124 0.000 0.947 54 D HN 0.416 nan 8.370 nan 0.000 0.494 55 H N -0.590 118.584 119.070 0.173 0.000 2.428 55 H HA 0.004 4.561 4.556 0.001 0.000 0.296 55 H C 2.316 177.816 175.328 0.287 0.000 1.062 55 H CA 0.574 56.770 56.048 0.247 0.000 1.350 55 H CB -0.442 29.504 29.762 0.306 0.000 1.403 55 H HN 0.073 nan 8.280 nan 0.000 0.533 56 V N 0.292 120.364 119.914 0.263 0.000 2.295 56 V HA -0.271 3.850 4.120 0.001 0.000 0.246 56 V C 2.802 178.929 176.094 0.056 0.000 1.049 56 V CA 1.661 63.949 62.300 -0.019 0.000 1.024 56 V CB -0.804 30.890 31.823 -0.216 0.000 0.648 56 V HN 0.454 nan 8.190 nan 0.000 0.447 57 C N -0.250 119.089 119.300 0.064 0.000 2.425 57 C HA -0.161 4.300 4.460 0.001 0.000 0.277 57 C C 2.998 178.051 174.990 0.106 0.000 1.280 57 C CA 1.697 60.748 59.018 0.055 0.000 1.744 57 C CB -1.284 26.473 27.740 0.028 0.000 1.989 57 C HN 0.647 nan 8.230 nan 0.000 0.491 58 T N -0.190 114.467 114.554 0.171 0.000 2.708 58 T HA -0.204 4.147 4.350 0.001 0.000 0.266 58 T C 1.650 176.548 174.700 0.329 0.000 1.037 58 T CA 1.737 63.964 62.100 0.212 0.000 1.146 58 T CB -0.499 68.522 68.868 0.256 0.000 0.865 58 T HN 0.550 nan 8.240 nan 0.000 0.435 59 Y N 1.947 122.354 120.300 0.178 0.000 2.081 59 Y HA -0.101 4.450 4.550 0.001 0.000 0.280 59 Y C 2.061 178.037 175.900 0.127 0.000 1.163 59 Y CA 0.898 59.093 58.100 0.158 0.000 1.135 59 Y CB -0.822 37.691 38.460 0.089 0.000 0.970 59 Y HN 0.170 nan 8.280 nan 0.000 0.498 60 L N -1.110 120.253 121.223 0.234 0.000 2.275 60 L HA -0.164 4.177 4.340 0.001 0.000 0.215 60 L C 2.725 179.646 176.870 0.086 0.000 1.119 60 L CA 1.304 56.203 54.840 0.098 0.000 0.790 60 L CB -0.720 41.339 42.059 -0.001 0.000 0.919 60 L HN 0.185 nan 8.230 nan 0.000 0.443 61 S N -0.479 115.262 115.700 0.069 0.000 2.345 61 S HA -0.200 4.271 4.470 0.001 0.000 0.220 61 S C 2.064 176.621 174.600 -0.072 0.000 1.031 61 S CA 1.140 59.310 58.200 -0.050 0.000 0.996 61 S CB -0.281 62.845 63.200 -0.123 0.000 0.882 61 S HN 0.356 nan 8.310 nan 0.000 0.445 62 Y N 1.829 122.159 120.300 0.050 0.000 2.128 62 Y HA -0.065 4.486 4.550 0.002 0.000 0.284 62 Y C 2.817 178.745 175.900 0.047 0.000 1.154 62 Y CA 1.178 59.303 58.100 0.041 0.000 1.149 62 Y CB -0.946 37.539 38.460 0.042 0.000 0.976 62 Y HN 0.387 nan 8.280 nan 0.000 0.505 63 A N -0.098 122.872 122.820 0.250 0.000 1.883 63 A HA -0.175 4.146 4.320 0.001 0.000 0.217 63 A C 2.438 180.052 177.584 0.050 0.000 1.186 63 A CA 2.027 54.161 52.037 0.162 0.000 0.624 63 A CB -1.307 17.786 19.000 0.154 0.000 0.822 63 A HN 0.421 nan 8.150 nan 0.000 0.444 64 A N -0.416 122.407 122.820 0.004 0.000 1.898 64 A HA -0.143 4.178 4.320 0.001 0.000 0.216 64 A C 1.934 179.453 177.584 -0.107 0.000 1.181 64 A CA 1.625 53.611 52.037 -0.086 0.000 0.620 64 A CB -0.496 18.452 19.000 -0.087 0.000 0.819 64 A HN 0.637 nan 8.150 nan 0.000 0.442 65 E N -0.161 119.996 120.200 -0.072 0.000 2.047 65 E HA -0.122 4.229 4.350 0.001 0.000 0.191 65 E C 1.948 178.529 176.600 -0.032 0.000 0.987 65 E CA 1.194 57.551 56.400 -0.071 0.000 0.799 65 E CB -0.258 29.388 29.700 -0.090 0.000 0.752 65 E HN 0.620 nan 8.360 nan 0.000 0.449 66 L N 0.441 121.675 121.223 0.019 0.000 2.109 66 L HA -0.135 4.206 4.340 0.001 0.000 0.207 66 L C 2.370 179.244 176.870 0.007 0.000 1.086 66 L CA 0.717 55.579 54.840 0.037 0.000 0.760 66 L CB -0.223 41.890 42.059 0.090 0.000 0.910 66 L HN 0.157 nan 8.230 nan 0.000 0.437 67 L N -0.942 120.270 121.223 -0.018 0.000 2.127 67 L HA -0.080 4.261 4.340 0.001 0.000 0.203 67 L C 1.987 178.780 176.870 -0.128 0.000 1.080 67 L CA 0.972 55.779 54.840 -0.055 0.000 0.768 67 L CB 0.046 42.059 42.059 -0.076 0.000 0.924 67 L HN 0.226 nan 8.230 nan 0.000 0.444 68 L N -1.701 119.407 121.223 -0.191 0.000 2.781 68 L HA 0.324 4.665 4.340 0.001 0.000 0.245 68 L C 1.321 178.083 176.870 -0.181 0.000 1.118 68 L CA 0.445 55.124 54.840 -0.269 0.000 0.918 68 L CB 0.402 42.149 42.059 -0.520 0.000 1.246 68 L HN 0.338 nan 8.230 nan 0.000 0.526 69 G N 1.272 109.998 108.800 -0.124 0.000 2.153 69 G HA2 -0.285 3.676 3.960 0.001 0.000 0.252 69 G HA3 -0.285 3.676 3.960 0.001 0.000 0.252 69 G C 0.180 175.033 174.900 -0.079 0.000 0.994 69 G CA 0.022 45.074 45.100 -0.080 0.000 0.698 69 G HN 0.212 nan 8.290 nan 0.000 0.521 70 L N 2.018 123.171 121.223 -0.117 0.000 2.290 70 L HA 0.375 4.716 4.340 0.001 0.000 0.284 70 L C -1.422 175.378 176.870 -0.117 0.000 1.078 70 L CA -2.084 52.700 54.840 -0.093 0.000 0.815 70 L CB 1.064 43.056 42.059 -0.111 0.000 1.162 70 L HN -0.028 nan 8.230 nan 0.000 0.435 71 P HA 0.107 nan 4.420 nan 0.000 0.275 71 P C -0.915 176.141 177.300 -0.408 0.000 1.227 71 P CA -0.196 62.809 63.100 -0.159 0.000 0.781 71 P CB 1.430 33.124 31.700 -0.010 0.000 0.906 72 V N 2.338 122.037 119.914 -0.358 0.000 2.407 72 V HA 0.541 4.662 4.120 0.001 0.000 0.291 72 V C 0.296 176.202 176.094 -0.314 0.000 1.018 72 V CA -0.862 61.199 62.300 -0.399 0.000 0.842 72 V CB 1.310 32.993 31.823 -0.233 0.000 0.996 72 V HN 0.709 nan 8.190 nan 0.000 0.426 73 A N 3.269 125.868 122.820 -0.369 0.000 2.276 73 A HA 0.681 5.002 4.320 0.001 0.000 0.316 73 A C 0.304 177.866 177.584 -0.037 0.000 1.229 73 A CA -0.296 51.688 52.037 -0.088 0.000 0.851 73 A CB 1.087 20.191 19.000 0.174 0.000 1.165 73 A HN 0.822 nan 8.150 nan 0.000 0.513 74 S N 3.320 119.013 115.700 -0.011 0.000 2.439 74 S HA 0.441 4.912 4.470 0.001 0.000 0.282 74 S C -0.263 174.357 174.600 0.033 0.000 1.170 74 S CA -0.455 57.749 58.200 0.007 0.000 1.054 74 S CB -0.567 62.636 63.200 0.007 0.000 0.956 74 S HN 0.539 nan 8.310 nan 0.000 0.490 75 L N 5.169 126.417 121.223 0.041 0.000 2.265 75 L HA 0.419 4.760 4.340 0.001 0.000 0.288 75 L C 1.244 178.142 176.870 0.046 0.000 1.058 75 L CA -0.797 54.074 54.840 0.053 0.000 0.809 75 L CB 0.745 42.841 42.059 0.063 0.000 1.179 75 L HN 0.774 nan 8.230 nan 0.000 0.429 76 G N 3.770 112.600 108.800 0.050 0.000 2.334 76 G HA2 0.197 4.157 3.960 0.001 0.000 0.261 76 G HA3 0.197 4.157 3.960 0.001 0.000 0.261 76 G C -1.736 173.202 174.900 0.063 0.000 1.257 76 G CA -0.851 44.281 45.100 0.054 0.000 0.935 76 G HN 0.508 nan 8.290 nan 0.000 0.480 77 P HA -0.145 nan 4.420 nan 0.000 0.221 77 P C 2.158 179.495 177.300 0.062 0.000 1.145 77 P CA 1.448 64.577 63.100 0.048 0.000 0.795 77 P CB 0.265 31.983 31.700 0.030 0.000 0.775 78 S N -1.281 114.468 115.700 0.082 0.000 2.419 78 S HA -0.133 4.338 4.470 0.001 0.000 0.233 78 S C 1.917 176.648 174.600 0.218 0.000 1.016 78 S CA 1.166 59.428 58.200 0.103 0.000 0.974 78 S CB -1.730 61.544 63.200 0.123 0.000 0.786 78 S HN -0.018 nan 8.310 nan 0.000 0.492 79 V N 1.970 122.017 119.914 0.222 0.000 2.380 79 V HA -0.174 3.947 4.120 0.001 0.000 0.251 79 V C 2.993 179.196 176.094 0.182 0.000 1.063 79 V CA 1.870 64.307 62.300 0.228 0.000 1.055 79 V CB -1.407 30.478 31.823 0.102 0.000 0.657 79 V HN 0.734 nan 8.190 nan 0.000 0.455 80 A N 0.149 123.036 122.820 0.112 0.000 1.887 80 A HA -0.065 4.256 4.320 0.001 0.000 0.210 80 A C 2.472 180.085 177.584 0.048 0.000 1.221 80 A CA 1.345 53.426 52.037 0.073 0.000 0.635 80 A CB -0.641 18.387 19.000 0.048 0.000 0.881 80 A HN 0.607 nan 8.150 nan 0.000 0.456 81 S N -0.704 115.013 115.700 0.029 0.000 2.428 81 S HA -0.029 4.442 4.470 0.001 0.000 0.230 81 S C 1.565 176.133 174.600 -0.054 0.000 1.014 81 S CA 1.445 59.640 58.200 -0.008 0.000 0.957 81 S CB -0.235 62.960 63.200 -0.009 0.000 0.784 81 S HN 0.194 nan 8.310 nan 0.000 0.499 82 V N -0.415 119.437 119.914 -0.104 0.000 2.627 82 V HA 0.193 4.314 4.120 0.001 0.000 0.239 82 V C 1.781 177.685 176.094 -0.318 0.000 1.077 82 V CA 0.759 62.887 62.300 -0.288 0.000 1.103 82 V CB -0.691 30.827 31.823 -0.508 0.000 0.802 82 V HN 0.471 nan 8.190 nan 0.000 0.482 83 Y N -0.252 120.051 120.300 0.006 0.000 2.510 83 Y HA 0.227 4.778 4.550 0.001 0.000 0.273 83 Y C 1.194 177.096 175.900 0.004 0.000 1.119 83 Y CA 0.038 58.141 58.100 0.005 0.000 1.286 83 Y CB -0.079 38.384 38.460 0.006 0.000 1.061 83 Y HN 0.322 nan 8.280 nan 0.000 0.542 84 D N 0.876 121.355 120.400 0.131 0.000 2.704 84 D HA -0.192 4.449 4.640 0.001 0.000 0.232 84 D C 0.049 176.400 176.300 0.085 0.000 1.183 84 D CA 0.467 54.516 54.000 0.082 0.000 0.647 84 D CB -0.847 39.981 40.800 0.045 0.000 1.013 84 D HN 0.350 nan 8.370 nan 0.000 0.415 85 A N 1.483 124.364 122.820 0.102 0.000 2.407 85 A HA 0.501 4.822 4.320 0.001 0.000 0.248 85 A C 0.662 178.267 177.584 0.035 0.000 1.082 85 A CA -0.181 51.891 52.037 0.059 0.000 0.785 85 A CB 0.636 19.656 19.000 0.034 0.000 1.020 85 A HN 0.255 nan 8.150 nan 0.000 0.489 86 R N 1.824 122.336 120.500 0.019 0.000 2.196 86 R HA 0.376 4.717 4.340 0.001 0.000 0.340 86 R C -0.815 175.485 176.300 -0.000 0.000 1.043 86 R CA 0.008 56.114 56.100 0.010 0.000 0.883 86 R CB 0.352 30.654 30.300 0.005 0.000 1.078 86 R HN 0.658 nan 8.270 nan 0.000 0.462 87 L N 2.995 124.218 121.223 0.001 0.000 2.352 87 L HA 0.514 4.855 4.340 0.001 0.000 0.269 87 L C 0.675 177.533 176.870 -0.022 0.000 1.034 87 L CA -0.928 53.906 54.840 -0.010 0.000 0.806 87 L CB 1.214 43.276 42.059 0.004 0.000 1.244 87 L HN 0.315 nan 8.230 nan 0.000 0.447 88 R N 2.456 122.928 120.500 -0.046 0.000 2.287 88 R HA 0.331 4.672 4.340 0.001 0.000 0.327 88 R C -0.052 176.200 176.300 -0.080 0.000 1.109 88 R CA -0.064 55.999 56.100 -0.061 0.000 1.013 88 R CB 0.322 30.574 30.300 -0.079 0.000 1.126 88 R HN 0.543 nan 8.270 nan 0.000 0.503 89 L N 1.171 122.372 121.223 -0.037 0.000 3.122 89 L HA 0.208 4.549 4.340 0.001 0.000 0.274 89 L C -0.239 176.637 176.870 0.010 0.000 1.222 89 L CA -0.299 54.535 54.840 -0.010 0.000 1.028 89 L CB 0.327 42.408 42.059 0.036 0.000 1.386 89 L HN 0.447 nan 8.230 nan 0.000 0.578 90 D N 1.868 122.262 120.400 -0.009 0.000 2.423 90 D HA 0.065 4.706 4.640 0.001 0.000 0.238 90 D C 0.742 177.052 176.300 0.018 0.000 1.142 90 D CA 0.199 54.201 54.000 0.004 0.000 0.884 90 D CB 0.577 41.373 40.800 -0.007 0.000 1.199 90 D HN 0.095 nan 8.370 nan 0.000 0.438 91 R N -1.350 119.173 120.500 0.038 0.000 3.953 91 R HA -0.184 4.157 4.340 0.001 0.000 0.340 91 R C -0.292 176.083 176.300 0.125 0.000 1.195 91 R CA 0.915 57.055 56.100 0.067 0.000 0.929 91 R CB -2.192 28.142 30.300 0.057 0.000 1.402 91 R HN 0.444 nan 8.270 nan 0.000 0.540 92 A N 1.023 123.924 122.820 0.134 0.000 2.325 92 A HA 0.657 4.978 4.320 0.001 0.000 0.333 92 A C -0.176 177.495 177.584 0.145 0.000 1.155 92 A CA -0.720 51.451 52.037 0.223 0.000 0.814 92 A CB 1.231 20.405 19.000 0.291 0.000 1.206 92 A HN 0.183 nan 8.150 nan 0.000 0.482 93 L N 2.360 123.671 121.223 0.147 0.000 2.276 93 L HA 0.565 4.906 4.340 0.001 0.000 0.286 93 L C -0.336 176.584 176.870 0.083 0.000 1.061 93 L CA -0.313 54.573 54.840 0.078 0.000 0.807 93 L CB 0.839 42.943 42.059 0.076 0.000 1.177 93 L HN 0.701 nan 8.230 nan 0.000 0.429 94 C N 6.919 126.256 119.300 0.061 0.000 2.264 94 C HA 0.607 5.068 4.460 0.001 0.000 0.324 94 C C -0.422 174.588 174.990 0.033 0.000 1.267 94 C CA -0.880 58.170 59.018 0.054 0.000 1.618 94 C CB -0.166 27.607 27.740 0.055 0.000 2.278 94 C HN 0.829 nan 8.230 nan 0.000 0.499 95 L N 6.781 128.019 121.223 0.026 0.000 2.262 95 L HA 0.710 5.051 4.340 0.001 0.000 0.288 95 L C 0.256 177.132 176.870 0.010 0.000 1.035 95 L CA 0.181 55.032 54.840 0.017 0.000 0.820 95 L CB 1.006 43.075 42.059 0.018 0.000 1.204 95 L HN 0.842 nan 8.230 nan 0.000 0.424 96 A N 5.159 127.984 122.820 0.008 0.000 2.292 96 A HA 0.774 5.095 4.320 0.001 0.000 0.319 96 A C -1.080 176.501 177.584 -0.005 0.000 1.206 96 A CA -0.510 51.529 52.037 0.004 0.000 0.835 96 A CB 1.081 20.084 19.000 0.005 0.000 1.164 96 A HN 0.476 nan 8.150 nan 0.000 0.505 97 V N 1.971 121.879 119.914 -0.009 0.000 2.444 97 V HA 0.755 4.876 4.120 0.001 0.000 0.294 97 V C -0.046 176.040 176.094 -0.012 0.000 1.022 97 V CA -0.265 62.025 62.300 -0.017 0.000 0.850 97 V CB 1.416 33.222 31.823 -0.028 0.000 0.992 97 V HN 0.995 nan 8.190 nan 0.000 0.426 98 S N 3.003 118.696 115.700 -0.012 0.000 2.592 98 S HA 0.256 4.727 4.470 0.001 0.000 0.275 98 S C 0.323 174.918 174.600 -0.008 0.000 1.169 98 S CA -0.406 57.789 58.200 -0.007 0.000 0.958 98 S CB 2.014 65.210 63.200 -0.007 0.000 1.095 98 S HN 0.725 nan 8.310 nan 0.000 0.471 99 Q N 2.936 122.736 119.800 -0.001 0.000 2.014 99 Q HA -0.124 4.217 4.340 0.001 0.000 0.207 99 Q C 1.827 177.820 176.000 -0.011 0.000 0.993 99 Q CA 2.953 58.755 55.803 -0.002 0.000 0.850 99 Q CB -0.627 28.116 28.738 0.008 0.000 0.916 99 Q HN 0.874 nan 8.270 nan 0.000 0.417 100 S N -1.798 113.896 115.700 -0.009 0.000 2.486 100 S HA 0.159 4.630 4.470 0.001 0.000 0.220 100 S C 1.362 175.953 174.600 -0.015 0.000 1.011 100 S CA 0.983 59.174 58.200 -0.014 0.000 0.921 100 S CB 0.166 63.360 63.200 -0.010 0.000 0.785 100 S HN 0.680 nan 8.310 nan 0.000 0.517 101 G N 1.543 110.336 108.800 -0.013 0.000 2.179 101 G HA2 -0.296 3.665 3.960 0.001 0.000 0.257 101 G HA3 -0.296 3.665 3.960 0.001 0.000 0.257 101 G C 0.634 175.527 174.900 -0.011 0.000 1.010 101 G CA 0.775 45.867 45.100 -0.013 0.000 0.736 101 G HN 0.591 nan 8.290 nan 0.000 0.513 102 K N -0.137 120.257 120.400 -0.010 0.000 2.308 102 K HA 0.234 4.555 4.320 0.001 0.000 0.197 102 K C 1.674 178.270 176.600 -0.007 0.000 1.049 102 K CA 0.564 56.846 56.287 -0.009 0.000 0.991 102 K CB 0.334 32.829 32.500 -0.009 0.000 0.836 102 K HN 0.315 nan 8.250 nan 0.000 0.500 103 S N 2.562 118.259 115.700 -0.005 0.000 2.811 103 S HA 0.004 4.474 4.470 0.001 0.000 0.325 103 S C -1.868 172.730 174.600 -0.004 0.000 1.224 103 S CA -1.134 57.063 58.200 -0.004 0.000 1.125 103 S CB 0.451 63.649 63.200 -0.002 0.000 0.867 103 S HN -0.047 nan 8.310 nan 0.000 0.512 104 P HA -0.094 nan 4.420 nan 0.000 0.216 104 P C 0.868 178.167 177.300 -0.002 0.000 1.150 104 P CA 1.078 64.175 63.100 -0.005 0.000 0.843 104 P CB 0.092 31.788 31.700 -0.007 0.000 0.787 105 D N -0.992 119.408 120.400 -0.001 0.000 2.097 105 D HA -0.123 4.518 4.640 0.001 0.000 0.195 105 D C 1.922 178.227 176.300 0.007 0.000 0.989 105 D CA 0.952 54.954 54.000 0.003 0.000 0.827 105 D CB -0.635 40.167 40.800 0.004 0.000 0.966 105 D HN 0.054 nan 8.370 nan 0.000 0.456 106 I N 0.627 121.200 120.570 0.005 0.000 2.226 106 I HA -0.161 4.010 4.170 0.001 0.000 0.245 106 I C 2.465 178.586 176.117 0.005 0.000 1.100 106 I CA 0.623 61.926 61.300 0.006 0.000 1.374 106 I CB -1.096 36.906 38.000 0.002 0.000 1.057 106 I HN -0.070 nan 8.210 nan 0.000 0.413 107 V N 1.276 121.191 119.914 0.002 0.000 2.343 107 V HA -0.137 3.984 4.120 0.001 0.000 0.247 107 V C 1.779 177.875 176.094 0.003 0.000 1.051 107 V CA 1.168 63.468 62.300 -0.000 0.000 1.036 107 V CB -1.008 30.812 31.823 -0.004 0.000 0.654 107 V HN 0.419 nan 8.190 nan 0.000 0.451 111 R N 1.620 122.125 120.500 0.008 0.000 2.073 111 R HA -0.041 4.300 4.340 0.001 0.000 0.234 111 R C 1.771 178.076 176.300 0.009 0.000 1.134 111 R CA 1.980 58.083 56.100 0.004 0.000 0.952 111 R CB -0.153 30.148 30.300 0.002 0.000 0.850 111 R HN 0.200 nan 8.270 nan 0.000 0.433 112 N N 0.526 119.235 118.700 0.015 0.000 2.120 112 N HA -0.117 4.624 4.740 0.001 0.000 0.188 112 N C 1.547 177.070 175.510 0.021 0.000 1.024 112 N CA 1.495 54.556 53.050 0.019 0.000 0.852 112 N CB -0.393 38.110 38.487 0.026 0.000 1.003 112 N HN 0.314 nan 8.380 nan 0.000 0.424 113 A N 0.381 123.217 122.820 0.026 0.000 1.883 113 A HA -0.074 4.247 4.320 0.001 0.000 0.217 113 A C 2.373 179.972 177.584 0.026 0.000 1.186 113 A CA 2.071 54.128 52.037 0.033 0.000 0.624 113 A CB -1.348 17.677 19.000 0.042 0.000 0.822 113 A HN 0.364 nan 8.150 nan 0.000 0.444 114 G N -0.783 108.027 108.800 0.017 0.000 2.421 114 G HA2 -0.281 3.680 3.960 0.001 0.000 0.216 114 G HA3 -0.281 3.680 3.960 0.001 0.000 0.216 114 G C 1.727 176.630 174.900 0.005 0.000 1.171 114 G CA 1.073 46.178 45.100 0.008 0.000 0.775 114 G HN 0.575 nan 8.290 nan 0.000 0.543 115 R N 0.476 120.979 120.500 0.005 0.000 2.103 115 R HA -0.116 4.225 4.340 0.001 0.000 0.242 115 R C 0.964 177.267 176.300 0.005 0.000 1.142 115 R CA 1.783 57.885 56.100 0.003 0.000 0.960 115 R CB -0.256 30.047 30.300 0.005 0.000 0.858 115 R HN 0.188 nan 8.270 nan 0.000 0.439 116 D N -1.451 118.954 120.400 0.009 0.000 2.319 116 D HA 0.144 4.785 4.640 0.001 0.000 0.230 116 D C 0.811 177.116 176.300 0.007 0.000 1.094 116 D CA 0.917 54.921 54.000 0.007 0.000 0.856 116 D CB 0.848 41.654 40.800 0.010 0.000 0.915 116 D HN 0.575 nan 8.370 nan 0.000 0.517 117 G N -0.074 108.732 108.800 0.010 0.000 2.201 117 G HA2 -0.147 3.814 3.960 0.001 0.000 0.212 117 G HA3 -0.147 3.814 3.960 0.001 0.000 0.212 117 G C 0.573 175.486 174.900 0.022 0.000 0.994 117 G CA -0.053 45.054 45.100 0.011 0.000 0.644 117 G HN 0.574 nan 8.290 nan 0.000 0.508 118 A N 0.029 122.868 122.820 0.031 0.000 2.351 118 A HA 0.742 5.063 4.320 0.001 0.000 0.257 118 A C 0.220 177.823 177.584 0.032 0.000 1.087 118 A CA 0.034 52.099 52.037 0.046 0.000 0.798 118 A CB 0.854 19.892 19.000 0.063 0.000 1.033 118 A HN 1.428 nan 8.150 nan 0.000 0.488 119 L N 2.420 123.664 121.223 0.034 0.000 2.295 119 L HA 0.401 4.742 4.340 0.001 0.000 0.288 119 L C -0.591 176.300 176.870 0.034 0.000 1.079 119 L CA -0.140 54.718 54.840 0.029 0.000 0.830 119 L CB -0.117 41.951 42.059 0.015 0.000 1.200 119 L HN 0.591 nan 8.230 nan 0.000 0.438 120 C N 4.867 124.184 119.300 0.030 0.000 2.325 120 C HA 0.612 5.072 4.460 0.001 0.000 0.347 120 C C 0.181 175.197 174.990 0.043 0.000 1.263 120 C CA -0.912 58.123 59.018 0.028 0.000 1.806 120 C CB 0.273 28.020 27.740 0.012 0.000 2.405 120 C HN 0.588 nan 8.230 nan 0.000 0.537 121 V N 3.452 123.391 119.914 0.041 0.000 2.487 121 V HA 0.722 4.843 4.120 0.001 0.000 0.298 121 V C 0.290 176.399 176.094 0.026 0.000 1.028 121 V CA -0.279 62.052 62.300 0.050 0.000 0.860 121 V CB 1.559 33.396 31.823 0.023 0.000 0.991 121 V HN 1.019 nan 8.190 nan 0.000 0.427 122 A N 6.000 128.835 122.820 0.024 0.000 2.304 122 A HA 0.861 5.182 4.320 0.001 0.000 0.323 122 A C -0.714 176.871 177.584 0.002 0.000 1.195 122 A CA -0.522 51.519 52.037 0.008 0.000 0.826 122 A CB 0.667 19.668 19.000 0.001 0.000 1.184 122 A HN 0.822 nan 8.150 nan 0.000 0.496 123 L N 2.556 123.775 121.223 -0.008 0.000 2.276 123 L HA 0.597 4.937 4.340 0.001 0.000 0.286 123 L C 0.221 177.078 176.870 -0.021 0.000 1.024 123 L CA -0.156 54.674 54.840 -0.016 0.000 0.826 123 L CB 1.277 43.319 42.059 -0.028 0.000 1.211 123 L HN 0.784 nan 8.230 nan 0.000 0.422 124 T N 0.352 114.892 114.554 -0.024 0.000 2.853 124 T HA 0.216 4.566 4.350 0.001 0.000 0.311 124 T C 0.160 174.832 174.700 -0.047 0.000 1.307 124 T CA -0.453 61.629 62.100 -0.030 0.000 1.019 124 T CB 1.878 70.730 68.868 -0.027 0.000 1.264 124 T HN 0.493 nan 8.240 nan 0.000 0.497 125 N N 1.578 120.250 118.700 -0.045 0.000 2.336 125 N HA 0.152 4.892 4.740 0.001 0.000 0.189 125 N C -0.684 174.781 175.510 -0.074 0.000 1.113 125 N CA 0.135 53.147 53.050 -0.063 0.000 0.858 125 N CB 0.344 38.807 38.487 -0.040 0.000 0.970 125 N HN 0.539 nan 8.380 nan 0.000 0.471 126 D N -0.525 119.840 120.400 -0.060 0.000 2.389 126 D HA 0.331 4.972 4.640 0.001 0.000 0.256 126 D C 0.240 176.509 176.300 -0.052 0.000 1.239 126 D CA -0.447 53.519 54.000 -0.056 0.000 0.925 126 D CB 1.141 41.917 40.800 -0.040 0.000 1.145 126 D HN 0.075 nan 8.370 nan 0.000 0.542 127 A N 2.740 125.522 122.820 -0.063 0.000 2.172 127 A HA 0.176 4.497 4.320 0.001 0.000 0.216 127 A C 1.577 179.140 177.584 -0.035 0.000 1.154 127 A CA 1.300 53.307 52.037 -0.049 0.000 0.701 127 A CB 0.043 19.010 19.000 -0.055 0.000 0.789 127 A HN 0.506 nan 8.150 nan 0.000 0.465 128 A N 0.086 122.885 122.820 -0.035 0.000 2.465 128 A HA 0.452 4.773 4.320 0.001 0.000 0.255 128 A C 1.149 178.718 177.584 -0.025 0.000 1.274 128 A CA 0.505 52.525 52.037 -0.028 0.000 0.920 128 A CB -0.540 18.444 19.000 -0.026 0.000 1.033 128 A HN 0.625 nan 8.150 nan 0.000 0.516 129 S N -0.242 115.443 115.700 -0.025 0.000 2.600 129 S HA 0.297 4.767 4.470 0.001 0.000 0.265 129 S C -1.587 173.001 174.600 -0.019 0.000 1.325 129 S CA -0.642 57.545 58.200 -0.021 0.000 1.002 129 S CB 0.451 63.638 63.200 -0.022 0.000 0.921 129 S HN 0.059 nan 8.310 nan 0.000 0.554 130 P HA -0.126 nan 4.420 nan 0.000 0.216 130 P C 1.634 178.925 177.300 -0.014 0.000 1.153 130 P CA 0.603 63.694 63.100 -0.015 0.000 0.858 130 P CB -0.059 31.634 31.700 -0.012 0.000 0.789 131 L N -0.271 120.943 121.223 -0.013 0.000 2.017 131 L HA -0.122 4.219 4.340 0.001 0.000 0.208 131 L C 2.268 179.129 176.870 -0.015 0.000 1.073 131 L CA 2.129 56.962 54.840 -0.012 0.000 0.745 131 L CB -1.607 40.446 42.059 -0.010 0.000 0.894 131 L HN -0.108 nan 8.230 nan 0.000 0.432 132 A N -0.490 122.320 122.820 -0.018 0.000 1.917 132 A HA -0.186 4.135 4.320 0.001 0.000 0.219 132 A C 2.320 179.889 177.584 -0.025 0.000 1.182 132 A CA 1.805 53.830 52.037 -0.020 0.000 0.633 132 A CB -1.666 17.320 19.000 -0.022 0.000 0.819 132 A HN 0.554 nan 8.150 nan 0.000 0.448 133 G N -0.783 108.002 108.800 -0.024 0.000 2.471 133 G HA2 0.012 3.972 3.960 0.001 0.000 0.219 133 G HA3 0.012 3.972 3.960 0.001 0.000 0.219 133 G C 1.236 176.119 174.900 -0.027 0.000 1.125 133 G CA 1.442 46.527 45.100 -0.026 0.000 0.775 133 G HN 1.177 nan 8.290 nan 0.000 0.548 134 V N -2.190 117.710 119.914 -0.023 0.000 3.483 134 V HA 0.434 4.555 4.120 0.001 0.000 0.301 134 V C 0.448 176.527 176.094 -0.025 0.000 1.389 134 V CA -0.315 61.972 62.300 -0.022 0.000 1.101 134 V CB 0.087 31.902 31.823 -0.013 0.000 0.971 134 V HN 0.047 nan 8.190 nan 0.000 0.434 135 S N 0.562 116.242 115.700 -0.032 0.000 2.593 135 S HA 0.804 5.275 4.470 0.001 0.000 0.297 135 S C 1.279 175.829 174.600 -0.083 0.000 1.112 135 S CA 0.086 58.264 58.200 -0.036 0.000 1.043 135 S CB 1.796 64.987 63.200 -0.016 0.000 1.054 135 S HN 0.579 nan 8.310 nan 0.000 0.516 136 A N 1.367 124.120 122.820 -0.112 0.000 1.968 136 A HA 0.047 4.368 4.320 0.001 0.000 0.217 136 A C 0.576 177.819 177.584 -0.569 0.000 1.169 136 A CA 1.085 52.950 52.037 -0.287 0.000 0.638 136 A CB -0.247 18.619 19.000 -0.224 0.000 0.812 136 A HN 0.812 nan 8.150 nan 0.000 0.446 137 H N -1.821 117.230 119.070 -0.032 0.000 2.930 137 H HA 0.446 5.003 4.556 0.001 0.000 0.371 137 H C -1.316 173.995 175.328 -0.028 0.000 1.169 137 H CA -0.369 55.659 56.048 -0.032 0.000 1.157 137 H CB 1.641 31.376 29.762 -0.044 0.000 1.789 137 H HN 0.049 nan 8.280 nan 0.000 0.547 138 T N 3.222 117.832 114.554 0.092 0.000 2.812 138 T HA 0.436 4.787 4.350 0.001 0.000 0.282 138 T C 0.478 175.204 174.700 0.043 0.000 0.990 138 T CA -0.572 61.554 62.100 0.044 0.000 0.960 138 T CB 0.941 69.815 68.868 0.010 0.000 0.948 138 T HN 0.314 nan 8.240 nan 0.000 0.438 139 I N 3.053 123.640 120.570 0.028 0.000 2.328 139 I HA 0.219 4.389 4.170 0.001 0.000 0.287 139 I C 0.097 176.222 176.117 0.013 0.000 1.012 139 I CA -0.755 60.563 61.300 0.030 0.000 1.195 139 I CB 1.045 39.059 38.000 0.023 0.000 1.350 139 I HN 0.509 nan 8.210 nan 0.000 0.464 140 D N 7.046 127.448 120.400 0.002 0.000 2.371 140 D HA 0.051 4.691 4.640 0.001 0.000 0.256 140 D C 1.155 177.444 176.300 -0.019 0.000 1.193 140 D CA -0.057 53.880 54.000 -0.104 0.000 0.881 140 D CB 1.072 41.705 40.800 -0.278 0.000 1.143 140 D HN 0.582 nan 8.370 nan 0.000 0.473 141 I N 1.059 121.612 120.570 -0.029 0.000 3.291 141 I HA -0.029 4.142 4.170 0.001 0.000 0.279 141 I C -0.011 176.188 176.117 0.136 0.000 1.294 141 I CA 0.096 61.431 61.300 0.059 0.000 1.428 141 I CB -0.539 37.467 38.000 0.009 0.000 1.070 141 I HN 0.382 nan 8.210 nan 0.000 0.478 142 H N 0.535 119.601 119.070 -0.006 0.000 2.713 142 H HA -0.178 4.379 4.556 0.002 0.000 0.311 142 H C 1.414 176.740 175.328 -0.004 0.000 1.175 142 H CA 0.484 56.526 56.048 -0.010 0.000 1.143 142 H CB -1.400 28.365 29.762 0.005 0.000 1.434 142 H HN 0.657 nan 8.280 nan 0.000 0.418 143 A N 0.236 123.086 122.820 0.049 0.000 2.021 143 A HA 0.418 4.739 4.320 0.001 0.000 0.216 143 A C 2.007 179.606 177.584 0.024 0.000 1.163 143 A CA 1.283 53.345 52.037 0.041 0.000 0.676 143 A CB -0.126 18.889 19.000 0.025 0.000 0.818 143 A HN 1.420 nan 8.150 nan 0.000 0.453 144 G N -0.776 108.025 108.800 0.001 0.000 2.796 144 G HA2 -0.120 3.841 3.960 0.001 0.000 0.226 144 G HA3 -0.120 3.841 3.960 0.001 0.000 0.226 144 G C -2.821 172.071 174.900 -0.013 0.000 1.381 144 G CA -0.351 44.743 45.100 -0.009 0.000 0.867 144 G HN 0.423 nan 8.290 nan 0.000 0.552 145 P HA 0.292 nan 4.420 nan 0.000 0.271 145 P C -0.500 176.793 177.300 -0.011 0.000 1.216 145 P CA 0.279 63.370 63.100 -0.015 0.000 0.771 145 P CB 0.871 32.561 31.700 -0.016 0.000 0.864 146 E N 2.977 123.171 120.200 -0.011 0.000 2.216 146 E HA 0.259 4.610 4.350 0.001 0.000 0.279 146 E C 0.526 177.117 176.600 -0.015 0.000 0.997 146 E CA -0.652 55.741 56.400 -0.012 0.000 0.817 146 E CB 1.677 31.372 29.700 -0.009 0.000 1.096 146 E HN 0.470 nan 8.360 nan 0.000 0.393 147 L N 0.697 121.909 121.223 -0.018 0.000 2.817 147 L HA 0.141 4.482 4.340 0.001 0.000 0.248 147 L C 0.890 177.747 176.870 -0.022 0.000 1.133 147 L CA 0.045 54.873 54.840 -0.019 0.000 0.935 147 L CB 0.774 42.822 42.059 -0.018 0.000 1.266 147 L HN 0.254 nan 8.230 nan 0.000 0.535 148 S N -0.628 115.055 115.700 -0.029 0.000 2.541 148 S HA 0.252 4.723 4.470 0.001 0.000 0.283 148 S C 1.230 175.810 174.600 -0.034 0.000 1.196 148 S CA -0.579 57.600 58.200 -0.036 0.000 1.062 148 S CB 2.010 65.180 63.200 -0.052 0.000 1.009 148 S HN -0.027 nan 8.310 nan 0.000 0.502 149 V N 4.876 124.773 119.914 -0.028 0.000 2.568 149 V HA -0.165 3.956 4.120 0.001 0.000 0.253 149 V C 2.634 178.713 176.094 -0.024 0.000 1.072 149 V CA 2.217 64.506 62.300 -0.018 0.000 1.084 149 V CB -1.352 30.463 31.823 -0.013 0.000 0.676 149 V HN 0.942 nan 8.190 nan 0.000 0.469 150 A N -0.029 122.760 122.820 -0.052 0.000 1.972 150 A HA 0.134 4.455 4.320 0.001 0.000 0.219 150 A C 1.809 179.321 177.584 -0.119 0.000 1.169 150 A CA 1.268 53.248 52.037 -0.094 0.000 0.635 150 A CB -0.701 18.201 19.000 -0.163 0.000 0.810 150 A HN 1.504 nan 8.150 nan 0.000 0.446 151 A N -1.153 121.614 122.820 -0.088 0.000 2.560 151 A HA -0.188 4.133 4.320 0.001 0.000 0.299 151 A C 1.454 179.004 177.584 -0.056 0.000 1.484 151 A CA 1.719 53.730 52.037 -0.043 0.000 0.749 151 A CB -2.533 16.474 19.000 0.013 0.000 1.072 151 A HN 1.511 nan 8.150 nan 0.000 0.426 152 T N -2.169 112.269 114.554 -0.194 0.000 2.857 152 T HA -0.082 4.269 4.350 0.001 0.000 0.266 152 T C 1.630 176.358 174.700 0.047 0.000 1.048 152 T CA 1.485 63.399 62.100 -0.311 0.000 1.139 152 T CB -0.177 68.301 68.868 -0.650 0.000 0.874 152 T HN 0.694 nan 8.240 nan 0.000 0.455 153 K N 0.738 121.157 120.400 0.032 0.000 2.057 153 K HA -0.062 4.259 4.320 0.001 0.000 0.207 153 K C 2.663 179.323 176.600 0.101 0.000 1.049 153 K CA 1.731 58.065 56.287 0.079 0.000 0.931 153 K CB -0.600 31.926 32.500 0.043 0.000 0.714 153 K HN 0.318 nan 8.250 nan 0.000 0.440 154 T N 1.246 115.852 114.554 0.086 0.000 2.684 154 T HA -0.180 4.171 4.350 0.001 0.000 0.267 154 T C 1.484 176.253 174.700 0.116 0.000 1.036 154 T CA 1.407 63.555 62.100 0.080 0.000 1.148 154 T CB -0.368 68.540 68.868 0.067 0.000 0.863 154 T HN 0.196 nan 8.240 nan 0.000 0.436 155 F N 1.636 121.635 119.950 0.082 0.000 2.069 155 F HA -0.166 4.362 4.527 0.001 0.000 0.298 155 F C 2.287 178.162 175.800 0.126 0.000 1.113 155 F CA 1.135 59.215 58.000 0.134 0.000 1.214 155 F CB -0.594 38.550 39.000 0.240 0.000 0.978 155 F HN -0.092 nan 8.300 nan 0.000 0.474 156 V N 0.372 120.485 119.914 0.331 0.000 2.261 156 V HA -0.341 3.780 4.120 0.001 0.000 0.246 156 V C 2.620 178.727 176.094 0.022 0.000 1.047 156 V CA 2.506 64.933 62.300 0.212 0.000 1.015 156 V CB -1.456 30.541 31.823 0.291 0.000 0.642 156 V HN 0.643 nan 8.190 nan 0.000 0.446 157 T N -2.649 111.926 114.554 0.036 0.000 2.821 157 T HA -0.169 4.182 4.350 0.001 0.000 0.267 157 T C 1.976 176.645 174.700 -0.052 0.000 1.046 157 T CA 1.676 63.780 62.100 0.007 0.000 1.139 157 T CB -0.458 68.436 68.868 0.045 0.000 0.871 157 T HN 0.376 nan 8.240 nan 0.000 0.454 158 S N 2.006 117.648 115.700 -0.096 0.000 2.353 158 S HA 0.032 4.502 4.470 0.001 0.000 0.222 158 S C 2.653 177.122 174.600 -0.219 0.000 1.035 158 S CA 1.177 59.292 58.200 -0.142 0.000 1.025 158 S CB -0.942 62.163 63.200 -0.159 0.000 0.902 158 S HN 0.788 nan 8.310 nan 0.000 0.440 159 A N 1.001 123.607 122.820 -0.357 0.000 1.902 159 A HA -0.047 4.274 4.320 0.001 0.000 0.217 159 A C 2.354 179.744 177.584 -0.323 0.000 1.181 159 A CA 1.523 53.281 52.037 -0.466 0.000 0.623 159 A CB -0.923 17.647 19.000 -0.718 0.000 0.818 159 A HN 0.340 nan 8.150 nan 0.000 0.443 160 V N -0.081 119.715 119.914 -0.196 0.000 2.295 160 V HA -0.264 3.857 4.120 0.001 0.000 0.246 160 V C 3.075 179.116 176.094 -0.088 0.000 1.049 160 V CA 1.942 64.173 62.300 -0.115 0.000 1.024 160 V CB -1.295 30.500 31.823 -0.047 0.000 0.648 160 V HN 0.630 nan 8.190 nan 0.000 0.447 161 A N 0.576 123.354 122.820 -0.070 0.000 1.892 161 A HA -0.178 4.143 4.320 0.001 0.000 0.218 161 A C 2.441 179.995 177.584 -0.051 0.000 1.188 161 A CA 2.259 54.272 52.037 -0.039 0.000 0.631 161 A CB -1.381 17.609 19.000 -0.017 0.000 0.822 161 A HN 0.542 nan 8.150 nan 0.000 0.447 162 G N -0.477 108.272 108.800 -0.085 0.000 2.418 162 G HA2 0.027 3.987 3.960 0.001 0.000 0.217 162 G HA3 0.027 3.987 3.960 0.001 0.000 0.217 162 G C 0.940 175.803 174.900 -0.061 0.000 1.158 162 G CA 0.693 45.751 45.100 -0.070 0.000 0.771 162 G HN 0.438 nan 8.290 nan 0.000 0.545 166 L N 0.746 122.050 121.223 0.134 0.000 2.083 166 L HA -0.068 4.273 4.340 0.001 0.000 0.209 166 L C 2.521 179.431 176.870 0.067 0.000 1.083 166 L CA 1.570 56.491 54.840 0.136 0.000 0.752 166 L CB -0.652 41.429 42.059 0.036 0.000 0.899 166 L HN 0.480 nan 8.230 nan 0.000 0.433 167 A N -0.385 122.449 122.820 0.024 0.000 1.897 167 A HA -0.192 4.129 4.320 0.001 0.000 0.215 167 A C 1.923 179.528 177.584 0.034 0.000 1.181 167 A CA 1.719 53.750 52.037 -0.010 0.000 0.620 167 A CB -0.381 18.590 19.000 -0.050 0.000 0.821 167 A HN 0.306 nan 8.150 nan 0.000 0.443 168 D N -1.536 118.903 120.400 0.064 0.000 2.117 168 D HA -0.136 4.504 4.640 0.001 0.000 0.198 168 D C 1.570 177.964 176.300 0.158 0.000 0.982 168 D CA 0.948 54.993 54.000 0.076 0.000 0.828 168 D CB -0.358 40.470 40.800 0.047 0.000 0.967 168 D HN 0.674 nan 8.370 nan 0.000 0.464 169 W N 2.119 123.398 121.300 -0.034 0.000 2.358 169 W HA -0.013 4.648 4.660 0.001 0.000 0.303 169 W C 2.065 178.574 176.519 -0.018 0.000 1.208 169 W CA 1.755 59.084 57.345 -0.028 0.000 1.274 169 W CB -0.732 28.709 29.460 -0.030 0.000 1.138 169 W HN -0.055 nan 8.180 nan 0.000 0.515 170 A N -0.077 122.773 122.820 0.050 0.000 2.167 170 A HA -0.015 4.306 4.320 0.001 0.000 0.214 170 A C 0.785 178.371 177.584 0.003 0.000 1.151 170 A CA 1.045 53.041 52.037 -0.068 0.000 0.735 170 A CB -0.618 18.311 19.000 -0.118 0.000 0.802 170 A HN 0.408 nan 8.150 nan 0.000 0.467 171 E N 0.253 120.477 120.200 0.041 0.000 2.271 171 E HA -0.177 4.174 4.350 0.001 0.000 0.223 171 E C -0.771 175.837 176.600 0.013 0.000 1.223 171 E CA 0.636 57.055 56.400 0.032 0.000 0.704 171 E CB -1.283 28.439 29.700 0.038 0.000 1.194 171 E HN 0.627 nan 8.360 nan 0.000 0.375 172 D N 0.670 121.070 120.400 0.001 0.000 2.443 172 D HA 0.068 4.708 4.640 0.001 0.000 0.221 172 D C 0.470 176.766 176.300 -0.007 0.000 1.097 172 D CA -0.373 53.625 54.000 -0.002 0.000 0.865 172 D CB 0.771 41.560 40.800 -0.018 0.000 1.034 172 D HN 0.003 nan 8.370 nan 0.000 0.511 173 D N 2.497 122.903 120.400 0.010 0.000 2.224 173 D HA -0.065 4.575 4.640 0.001 0.000 0.205 173 D C 1.904 178.216 176.300 0.020 0.000 0.965 173 D CA 0.558 54.565 54.000 0.011 0.000 0.852 173 D CB 0.162 40.972 40.800 0.017 0.000 0.947 173 D HN 0.632 nan 8.370 nan 0.000 0.494 174 G N 1.041 109.870 108.800 0.049 0.000 2.404 174 G HA2 -0.202 3.759 3.960 0.001 0.000 0.215 174 G HA3 -0.202 3.759 3.960 0.001 0.000 0.215 174 G C 1.578 176.515 174.900 0.061 0.000 1.174 174 G CA 0.310 45.473 45.100 0.105 0.000 0.780 174 G HN 0.220 nan 8.290 nan 0.000 0.537 175 L N 0.675 121.832 121.223 -0.110 0.000 2.046 175 L HA 0.110 4.451 4.340 0.001 0.000 0.208 175 L C 2.840 179.617 176.870 -0.156 0.000 1.077 175 L CA 1.601 56.209 54.840 -0.386 0.000 0.747 175 L CB -0.634 41.094 42.059 -0.551 0.000 0.896 175 L HN 0.127 nan 8.230 nan 0.000 0.432 176 R N -0.648 119.803 120.500 -0.082 0.000 2.105 176 R HA -0.125 4.216 4.340 0.001 0.000 0.239 176 R C 2.251 178.537 176.300 -0.022 0.000 1.135 176 R CA 1.330 57.404 56.100 -0.043 0.000 0.967 176 R CB -0.597 29.689 30.300 -0.024 0.000 0.861 176 R HN 0.537 nan 8.270 nan 0.000 0.442 177 A N 0.987 123.803 122.820 -0.006 0.000 1.873 177 A HA -0.068 4.252 4.320 0.001 0.000 0.215 177 A C 2.353 179.949 177.584 0.020 0.000 1.186 177 A CA 1.529 53.573 52.037 0.012 0.000 0.616 177 A CB -0.686 18.330 19.000 0.027 0.000 0.823 177 A HN 0.386 nan 8.150 nan 0.000 0.442 178 A N -0.135 122.701 122.820 0.028 0.000 1.877 178 A HA -0.077 4.244 4.320 0.001 0.000 0.216 178 A C 2.176 179.777 177.584 0.028 0.000 1.186 178 A CA 1.557 53.622 52.037 0.048 0.000 0.620 178 A CB -0.703 18.350 19.000 0.089 0.000 0.822 178 A HN 0.468 nan 8.150 nan 0.000 0.443 179 L N -0.588 120.633 121.223 -0.003 0.000 2.042 179 L HA -0.183 4.157 4.340 0.001 0.000 0.210 179 L C 2.834 179.706 176.870 0.003 0.000 1.076 179 L CA 1.239 56.075 54.840 -0.006 0.000 0.749 179 L CB -0.829 41.212 42.059 -0.030 0.000 0.893 179 L HN 0.501 nan 8.230 nan 0.000 0.432 180 G N -0.374 108.427 108.800 0.000 0.000 2.450 180 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 180 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 180 G C 1.302 176.208 174.900 0.010 0.000 1.130 180 G CA 0.737 45.837 45.100 0.001 0.000 0.760 180 G HN 0.354 nan 8.290 nan 0.000 0.557 181 N N 0.122 118.834 118.700 0.020 0.000 2.398 181 N HA 0.147 4.888 4.740 0.001 0.000 0.188 181 N C 2.011 177.542 175.510 0.035 0.000 1.122 181 N CA -0.077 52.990 53.050 0.027 0.000 0.866 181 N CB 0.299 38.806 38.487 0.033 0.000 0.970 181 N HN 0.275 nan 8.380 nan 0.000 0.462 182 L N 1.184 122.429 121.223 0.037 0.000 2.042 182 L HA -0.127 4.214 4.340 0.001 0.000 0.210 182 L C -0.563 176.336 176.870 0.048 0.000 1.076 182 L CA 1.611 56.480 54.840 0.048 0.000 0.749 182 L CB -1.356 40.732 42.059 0.049 0.000 0.893 182 L HN 0.056 nan 8.230 nan 0.000 0.432 183 P HA -0.231 nan 4.420 nan 0.000 0.216 183 P C 1.360 178.683 177.300 0.037 0.000 1.153 183 P CA 1.448 64.571 63.100 0.038 0.000 0.858 183 P CB 0.061 31.778 31.700 0.028 0.000 0.789 184 E N -0.965 119.255 120.200 0.033 0.000 2.031 184 E HA -0.156 4.195 4.350 0.001 0.000 0.193 184 E C 1.685 178.307 176.600 0.038 0.000 0.994 184 E CA 1.824 58.242 56.400 0.031 0.000 0.800 184 E CB -0.504 29.212 29.700 0.027 0.000 0.752 184 E HN 0.104 nan 8.360 nan 0.000 0.447 185 T N 1.633 116.215 114.554 0.046 0.000 2.684 185 T HA -0.155 4.196 4.350 0.001 0.000 0.267 185 T C 1.880 176.616 174.700 0.060 0.000 1.036 185 T CA 1.350 63.483 62.100 0.056 0.000 1.148 185 T CB -0.179 68.730 68.868 0.070 0.000 0.863 185 T HN 0.172 nan 8.240 nan 0.000 0.436 186 L N 0.469 121.731 121.223 0.064 0.000 2.240 186 L HA 0.065 4.406 4.340 0.001 0.000 0.211 186 L C 3.036 179.939 176.870 0.055 0.000 1.106 186 L CA 0.727 55.609 54.840 0.071 0.000 0.793 186 L CB -0.699 41.412 42.059 0.086 0.000 0.927 186 L HN 0.235 nan 8.230 nan 0.000 0.446 187 A N 0.618 123.464 122.820 0.044 0.000 1.858 187 A HA -0.203 4.118 4.320 0.001 0.000 0.216 187 A C 2.587 180.185 177.584 0.024 0.000 1.190 187 A CA 1.887 53.943 52.037 0.032 0.000 0.617 187 A CB -0.738 18.279 19.000 0.028 0.000 0.827 187 A HN 0.373 nan 8.150 nan 0.000 0.443 188 A N -0.095 122.740 122.820 0.025 0.000 1.865 188 A HA 0.086 4.407 4.320 0.001 0.000 0.217 188 A C 2.555 180.145 177.584 0.011 0.000 1.191 188 A CA 2.526 54.573 52.037 0.018 0.000 0.623 188 A CB -1.246 17.768 19.000 0.023 0.000 0.826 188 A HN 1.229 nan 8.150 nan 0.000 0.444 189 A N 0.266 123.100 122.820 0.024 0.000 1.948 189 A HA -0.148 4.173 4.320 0.001 0.000 0.220 189 A C 2.439 180.002 177.584 -0.036 0.000 1.177 189 A CA 2.522 54.564 52.037 0.009 0.000 0.636 189 A CB -1.017 18.011 19.000 0.047 0.000 0.815 189 A HN 1.149 nan 8.150 nan 0.000 0.449 190 S N -0.681 115.014 115.700 -0.009 0.000 2.515 190 S HA -0.041 4.430 4.470 0.001 0.000 0.231 190 S C 1.536 176.110 174.600 -0.044 0.000 0.987 190 S CA 0.719 58.909 58.200 -0.017 0.000 0.936 190 S CB -0.316 62.895 63.200 0.018 0.000 0.766 190 S HN 0.618 nan 8.310 nan 0.000 0.528 191 R N 0.324 120.800 120.500 -0.040 0.000 2.335 191 R HA 0.415 4.756 4.340 0.001 0.000 0.223 191 R C -0.389 175.870 176.300 -0.068 0.000 0.940 191 R CA 0.081 56.157 56.100 -0.040 0.000 1.086 191 R CB -0.102 30.188 30.300 -0.017 0.000 1.073 191 R HN 0.458 nan 8.270 nan 0.000 0.504 192 I N 1.259 121.750 120.570 -0.132 0.000 2.404 192 I HA 0.095 4.266 4.170 0.001 0.000 0.293 192 I C -0.074 175.831 176.117 -0.353 0.000 0.992 192 I CA -0.384 60.788 61.300 -0.212 0.000 1.149 192 I CB 1.791 39.633 38.000 -0.263 0.000 1.315 192 I HN 0.053 nan 8.210 nan 0.000 0.446 193 D N 3.971 124.206 120.400 -0.275 0.000 2.562 193 D HA -0.001 4.639 4.640 0.001 0.000 0.246 193 D C -0.562 175.703 176.300 -0.058 0.000 1.347 193 D CA -0.330 53.525 54.000 -0.242 0.000 0.800 193 D CB 0.174 40.907 40.800 -0.110 0.000 1.111 193 D HN 0.416 nan 8.370 nan 0.000 0.508 194 W N 1.306 122.588 121.300 -0.031 0.000 6.544 194 W HA -0.146 4.515 4.660 0.001 0.000 0.423 194 W C -1.586 174.883 176.519 -0.084 0.000 1.688 194 W CA 0.042 57.343 57.345 -0.074 0.000 1.082 194 W CB -1.930 27.445 29.460 -0.141 0.000 2.917 194 W HN 0.196 nan 8.180 nan 0.000 1.481 195 P HA -0.223 nan 4.420 nan 0.000 0.216 195 P C 1.244 178.589 177.300 0.076 0.000 1.150 195 P CA 2.084 65.243 63.100 0.099 0.000 0.843 195 P CB 0.151 31.901 31.700 0.085 0.000 0.787 199 V N 2.216 122.215 119.914 0.141 0.000 2.332 199 V HA -0.228 3.893 4.120 0.001 0.000 0.248 199 V C 2.549 178.733 176.094 0.150 0.000 1.055 199 V CA 2.550 64.936 62.300 0.142 0.000 1.038 199 V CB -0.638 31.253 31.823 0.113 0.000 0.651 199 V HN 0.496 nan 8.190 nan 0.000 0.450 200 A N -0.077 122.822 122.820 0.132 0.000 1.877 200 A HA -0.169 4.152 4.320 0.001 0.000 0.216 200 A C 2.176 179.843 177.584 0.139 0.000 1.186 200 A CA 1.989 54.121 52.037 0.158 0.000 0.620 200 A CB -0.538 18.607 19.000 0.242 0.000 0.822 200 A HN 0.516 nan 8.150 nan 0.000 0.443 201 I N -0.330 120.285 120.570 0.076 0.000 2.252 201 I HA -0.166 4.005 4.170 0.001 0.000 0.245 201 I C 2.695 178.961 176.117 0.248 0.000 1.102 201 I CA 1.018 62.343 61.300 0.042 0.000 1.385 201 I CB -0.637 37.173 38.000 -0.316 0.000 1.064 201 I HN 0.388 nan 8.210 nan 0.000 0.414 202 G N 0.629 109.667 108.800 0.398 0.000 2.442 202 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 202 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 202 G C 1.839 176.876 174.900 0.229 0.000 1.141 202 G CA 0.889 46.215 45.100 0.377 0.000 0.763 202 G HN 0.497 nan 8.290 nan 0.000 0.554 203 A N -0.500 122.433 122.820 0.188 0.000 1.929 203 A HA 0.187 4.507 4.320 0.001 0.000 0.216 203 A C 1.520 179.205 177.584 0.168 0.000 1.176 203 A CA 0.785 52.910 52.037 0.148 0.000 0.628 203 A CB 0.130 19.202 19.000 0.121 0.000 0.816 203 A HN 0.168 nan 8.150 nan 0.000 0.444 204 R N -0.429 120.201 120.500 0.218 0.000 2.721 204 R HA 0.245 4.586 4.340 0.001 0.000 0.272 204 R C -3.105 173.424 176.300 0.381 0.000 1.721 204 R CA -1.801 54.493 56.100 0.324 0.000 1.325 204 R CB 0.827 31.293 30.300 0.276 0.000 1.271 204 R HN 0.193 nan 8.270 nan 0.000 0.556 205 P HA 0.151 nan 4.420 nan 0.000 0.225 205 P C -0.650 176.647 177.300 -0.006 0.000 1.768 205 P CA 0.187 63.400 63.100 0.190 0.000 0.943 205 P CB 0.364 32.204 31.700 0.233 0.000 1.936 206 S N 0.554 116.090 115.700 -0.273 0.000 2.638 206 S HA 0.714 5.185 4.470 0.001 0.000 0.274 206 S C -1.421 172.819 174.600 -0.600 0.000 1.157 206 S CA -0.546 57.292 58.200 -0.603 0.000 0.826 206 S CB 1.556 63.876 63.200 -1.466 0.000 1.139 206 S HN 0.207 nan 8.310 nan 0.000 0.474 207 L N 1.495 122.271 121.223 -0.746 0.000 2.455 207 L HA 0.732 5.073 4.340 0.001 0.000 0.264 207 L C -2.217 174.263 176.870 -0.650 0.000 0.968 207 L CA -0.267 54.165 54.840 -0.680 0.000 0.827 207 L CB 1.196 42.685 42.059 -0.950 0.000 1.317 207 L HN 0.577 nan 8.230 nan 0.000 0.407 208 F N 2.185 122.089 119.950 -0.076 0.000 2.427 208 F HA 0.685 5.213 4.527 0.001 0.000 0.346 208 F C 0.585 176.379 175.800 -0.010 0.000 1.120 208 F CA -0.466 57.542 58.000 0.012 0.000 1.033 208 F CB 2.005 41.062 39.000 0.096 0.000 1.126 208 F HN 0.540 nan 8.300 nan 0.000 0.462 209 T N 2.386 117.052 114.554 0.187 0.000 2.895 209 T HA 0.866 5.217 4.350 0.001 0.000 0.283 209 T C -0.677 174.132 174.700 0.181 0.000 1.014 209 T CA -0.798 61.386 62.100 0.140 0.000 1.037 209 T CB 1.353 70.281 68.868 0.100 0.000 1.006 209 T HN 0.465 nan 8.240 nan 0.000 0.468 210 L N 1.329 122.650 121.223 0.163 0.000 2.354 210 L HA 0.892 5.233 4.340 0.001 0.000 0.264 210 L C 0.431 177.378 176.870 0.128 0.000 1.008 210 L CA -1.071 53.843 54.840 0.124 0.000 0.819 210 L CB 2.385 44.478 42.059 0.057 0.000 1.339 210 L HN 1.040 nan 8.230 nan 0.000 0.420 211 G N 0.728 109.559 108.800 0.051 0.000 2.695 211 G HA2 0.748 4.708 3.960 0.001 0.000 0.290 211 G HA3 0.748 4.708 3.960 0.001 0.000 0.290 211 G C -2.107 172.768 174.900 -0.042 0.000 1.410 211 G CA -0.540 44.555 45.100 -0.008 0.000 0.844 211 G HN 0.426 nan 8.290 nan 0.000 0.478 212 R N -0.365 120.078 120.500 -0.094 0.000 2.510 212 R HA 0.625 4.965 4.340 0.001 0.000 0.287 212 R C 0.633 176.812 176.300 -0.202 0.000 1.084 212 R CA 0.966 57.006 56.100 -0.101 0.000 0.934 212 R CB 0.993 31.256 30.300 -0.062 0.000 1.201 212 R HN 2.225 nan 8.270 nan 0.000 0.431 213 G N 1.701 110.343 108.800 -0.264 0.000 2.550 213 G HA2 -0.401 3.560 3.960 0.001 0.000 0.277 213 G HA3 -0.401 3.560 3.960 0.001 0.000 0.277 213 G C 0.778 175.011 174.900 -1.112 0.000 1.190 213 G CA 0.408 45.158 45.100 -0.583 0.000 0.971 213 G HN 0.607 nan 8.290 nan 0.000 0.559 214 T N 1.331 115.300 114.554 -0.975 0.000 2.699 214 T HA -0.140 4.211 4.350 0.001 0.000 0.268 214 T C 2.810 177.156 174.700 -0.590 0.000 1.036 214 T CA 3.435 65.063 62.100 -0.787 0.000 1.147 214 T CB -0.626 68.023 68.868 -0.364 0.000 0.862 214 T HN 1.668 nan 8.240 nan 0.000 0.446 215 S N 1.409 116.849 115.700 -0.433 0.000 2.507 215 S HA 0.027 4.498 4.470 0.001 0.000 0.235 215 S C 1.920 176.332 174.600 -0.314 0.000 0.988 215 S CA 0.250 58.247 58.200 -0.337 0.000 0.944 215 S CB -0.587 62.509 63.200 -0.173 0.000 0.762 215 S HN 0.259 nan 8.310 nan 0.000 0.526 216 L N 1.904 122.952 121.223 -0.293 0.000 2.187 216 L HA 0.095 4.436 4.340 0.001 0.000 0.213 216 L C 2.582 179.332 176.870 -0.199 0.000 1.100 216 L CA 1.420 56.143 54.840 -0.196 0.000 0.765 216 L CB -1.248 40.745 42.059 -0.110 0.000 0.904 216 L HN 0.399 nan 8.230 nan 0.000 0.437 217 A N -0.966 121.742 122.820 -0.186 0.000 1.898 217 A HA -0.140 4.181 4.320 0.001 0.000 0.216 217 A C 2.252 179.731 177.584 -0.176 0.000 1.181 217 A CA 2.090 54.088 52.037 -0.065 0.000 0.620 217 A CB -1.124 17.930 19.000 0.090 0.000 0.819 217 A HN 0.443 nan 8.150 nan 0.000 0.442 218 V N -2.916 116.793 119.914 -0.342 0.000 2.719 218 V HA -0.073 4.048 4.120 0.001 0.000 0.252 218 V C 2.255 177.767 176.094 -0.970 0.000 1.065 218 V CA 2.256 64.214 62.300 -0.571 0.000 1.086 218 V CB -0.864 30.617 31.823 -0.569 0.000 0.700 218 V HN 0.435 nan 8.190 nan 0.000 0.467 219 S N 1.478 116.672 115.700 -0.843 0.000 2.368 219 S HA -0.221 4.250 4.470 0.001 0.000 0.225 219 S C 1.929 176.227 174.600 -0.504 0.000 1.030 219 S CA 2.174 59.972 58.200 -0.669 0.000 0.999 219 S CB -0.661 62.405 63.200 -0.223 0.000 0.844 219 S HN 0.737 nan 8.310 nan 0.000 0.459 220 N N 1.287 119.699 118.700 -0.480 0.000 2.142 220 N HA -0.080 4.661 4.740 0.001 0.000 0.186 220 N C 1.743 176.809 175.510 -0.740 0.000 1.023 220 N CA 1.464 54.169 53.050 -0.573 0.000 0.852 220 N CB -0.736 37.350 38.487 -0.669 0.000 0.998 220 N HN 0.562 nan 8.380 nan 0.000 0.424 221 E N 1.159 120.922 120.200 -0.728 0.000 2.077 221 E HA -0.043 4.308 4.350 0.001 0.000 0.193 221 E C 1.737 178.111 176.600 -0.377 0.000 0.989 221 E CA 1.426 57.539 56.400 -0.479 0.000 0.800 221 E CB -0.413 28.904 29.700 -0.639 0.000 0.746 221 E HN 0.287 nan 8.360 nan 0.000 0.452 222 A N 0.968 123.420 122.820 -0.613 0.000 1.877 222 A HA -0.062 4.258 4.320 0.001 0.000 0.216 222 A C 2.508 179.942 177.584 -0.251 0.000 1.186 222 A CA 2.365 53.934 52.037 -0.779 0.000 0.620 222 A CB -1.218 16.902 19.000 -1.466 0.000 0.822 222 A HN 0.428 nan 8.150 nan 0.000 0.443 223 A N -0.536 122.145 122.820 -0.232 0.000 1.902 223 A HA -0.042 4.278 4.320 0.001 0.000 0.217 223 A C 2.146 179.763 177.584 0.055 0.000 1.181 223 A CA 1.805 53.800 52.037 -0.070 0.000 0.623 223 A CB -0.670 18.245 19.000 -0.141 0.000 0.818 223 A HN 0.751 nan 8.150 nan 0.000 0.443 224 L N -0.289 120.946 121.223 0.019 0.000 1.989 224 L HA -0.161 4.179 4.340 0.001 0.000 0.211 224 L C 2.045 179.007 176.870 0.154 0.000 1.071 224 L CA 2.303 57.207 54.840 0.106 0.000 0.749 224 L CB -0.503 41.658 42.059 0.170 0.000 0.890 224 L HN 0.170 nan 8.230 nan 0.000 0.431 225 K N -0.949 119.569 120.400 0.197 0.000 2.217 225 K HA -0.134 4.187 4.320 0.001 0.000 0.202 225 K C 2.127 178.896 176.600 0.281 0.000 1.051 225 K CA 1.321 57.753 56.287 0.241 0.000 0.952 225 K CB -0.776 31.916 32.500 0.320 0.000 0.736 225 K HN 0.379 nan 8.250 nan 0.000 0.453 226 F N 2.612 122.697 119.950 0.226 0.000 2.102 226 F HA -0.182 4.346 4.527 0.001 0.000 0.298 226 F C 1.957 177.801 175.800 0.074 0.000 1.105 226 F CA 1.614 59.711 58.000 0.161 0.000 1.239 226 F CB 0.080 39.198 39.000 0.197 0.000 0.991 226 F HN -0.096 nan 8.300 nan 0.000 0.474 227 K N -0.130 120.366 120.400 0.158 0.000 2.057 227 K HA -0.230 4.091 4.320 0.001 0.000 0.207 227 K C 2.036 178.629 176.600 -0.012 0.000 1.049 227 K CA 1.764 58.076 56.287 0.042 0.000 0.931 227 K CB -0.345 32.216 32.500 0.100 0.000 0.714 227 K HN 0.257 nan 8.250 nan 0.000 0.440 228 E N 0.321 120.538 120.200 0.029 0.000 2.051 228 E HA -0.173 4.177 4.350 0.001 0.000 0.192 228 E C 1.947 178.536 176.600 -0.019 0.000 0.991 228 E CA 2.198 58.609 56.400 0.018 0.000 0.799 228 E CB 0.039 29.767 29.700 0.046 0.000 0.748 228 E HN 0.427 nan 8.360 nan 0.000 0.449 229 T N -3.019 111.513 114.554 -0.037 0.000 3.009 229 T HA -0.005 4.346 4.350 0.001 0.000 0.258 229 T C 1.990 176.627 174.700 -0.106 0.000 1.063 229 T CA 0.844 62.910 62.100 -0.056 0.000 1.139 229 T CB -0.252 68.598 68.868 -0.029 0.000 0.890 229 T HN 0.216 nan 8.240 nan 0.000 0.471 230 C N 0.907 120.077 119.300 -0.217 0.000 3.065 230 C HA 0.374 4.835 4.460 0.001 0.000 0.285 230 C C 0.649 175.524 174.990 -0.192 0.000 1.257 230 C CA -0.579 58.292 59.018 -0.244 0.000 1.691 230 C CB -0.427 27.016 27.740 -0.496 0.000 2.089 230 C HN 0.533 nan 8.230 nan 0.000 0.630 231 Q N 0.076 119.780 119.800 -0.160 0.000 2.468 231 Q HA -0.170 4.171 4.340 0.001 0.000 0.289 231 Q C -0.626 175.334 176.000 -0.067 0.000 1.299 231 Q CA 0.950 56.706 55.803 -0.079 0.000 0.838 231 Q CB -1.818 26.895 28.738 -0.043 0.000 1.195 231 Q HN 0.663 nan 8.270 nan 0.000 0.456 232 L N -0.447 120.698 121.223 -0.131 0.000 2.323 232 L HA 0.511 4.852 4.340 0.001 0.000 0.265 232 L C 0.387 177.342 176.870 0.143 0.000 1.012 232 L CA -1.272 53.562 54.840 -0.009 0.000 0.820 232 L CB 1.508 43.553 42.059 -0.022 0.000 1.334 232 L HN 0.104 nan 8.230 nan 0.000 0.427 233 H N 1.170 120.268 119.070 0.047 0.000 2.652 233 H HA 0.657 5.214 4.556 0.002 0.000 0.349 233 H C -0.724 174.617 175.328 0.021 0.000 1.099 233 H CA 0.043 56.097 56.048 0.010 0.000 1.417 233 H CB 1.200 30.899 29.762 -0.104 0.000 1.457 233 H HN 0.674 nan 8.280 nan 0.000 0.568 234 A N 4.041 126.531 122.820 -0.550 0.000 2.539 234 A HA 0.563 4.883 4.320 0.001 0.000 0.296 234 A C -1.208 176.024 177.584 -0.587 0.000 1.073 234 A CA -0.736 50.980 52.037 -0.534 0.000 0.700 234 A CB 1.587 20.472 19.000 -0.192 0.000 1.296 234 A HN 0.772 nan 8.150 nan 0.000 0.405 235 E N 0.325 120.333 120.200 -0.319 0.000 2.321 235 E HA 0.547 4.898 4.350 0.001 0.000 0.278 235 E C -1.277 175.296 176.600 -0.044 0.000 0.902 235 E CA -0.340 55.975 56.400 -0.141 0.000 0.758 235 E CB 1.966 31.673 29.700 0.011 0.000 1.213 235 E HN 0.654 nan 8.360 nan 0.000 0.426 236 S N 3.026 118.597 115.700 -0.214 0.000 2.489 236 S HA 0.595 5.066 4.470 0.001 0.000 0.291 236 S C -1.560 172.847 174.600 -0.322 0.000 1.151 236 S CA -0.265 57.838 58.200 -0.161 0.000 1.082 236 S CB 0.335 63.421 63.200 -0.190 0.000 1.019 236 S HN 0.426 nan 8.310 nan 0.000 0.492 237 Y N 1.162 121.469 120.300 0.011 0.000 2.553 237 Y HA 0.432 4.983 4.550 0.001 0.000 0.347 237 Y C 0.385 176.282 175.900 -0.005 0.000 1.019 237 Y CA -0.814 57.289 58.100 0.006 0.000 1.032 237 Y CB 1.848 40.304 38.460 -0.007 0.000 1.284 237 Y HN 0.619 nan 8.280 nan 0.000 0.466 238 S N 0.567 116.371 115.700 0.173 0.000 2.549 238 S HA 0.037 4.507 4.470 0.001 0.000 0.283 238 S C 1.195 175.855 174.600 0.100 0.000 1.320 238 S CA 0.183 58.445 58.200 0.102 0.000 1.058 238 S CB 0.418 63.670 63.200 0.087 0.000 0.882 238 S HN 0.825 nan 8.310 nan 0.000 0.498 239 S N 4.275 120.004 115.700 0.048 0.000 2.447 239 S HA -0.051 4.420 4.470 0.001 0.000 0.233 239 S C 1.797 176.411 174.600 0.023 0.000 1.006 239 S CA 0.701 58.910 58.200 0.014 0.000 0.957 239 S CB -0.564 62.631 63.200 -0.009 0.000 0.773 239 S HN 0.920 nan 8.310 nan 0.000 0.507 240 A N 1.043 123.891 122.820 0.047 0.000 2.167 240 A HA 0.128 4.449 4.320 0.001 0.000 0.214 240 A C 2.024 179.692 177.584 0.138 0.000 1.151 240 A CA 0.717 52.796 52.037 0.071 0.000 0.735 240 A CB -0.108 18.918 19.000 0.044 0.000 0.802 240 A HN 0.448 nan 8.150 nan 0.000 0.467 241 E N -1.193 119.089 120.200 0.137 0.000 2.465 241 E HA 0.049 4.400 4.350 0.001 0.000 0.209 241 E C 1.758 178.427 176.600 0.115 0.000 0.951 241 E CA 0.474 56.988 56.400 0.191 0.000 0.997 241 E CB -0.209 29.587 29.700 0.160 0.000 1.025 241 E HN 0.285 nan 8.360 nan 0.000 0.500 242 V N 1.267 121.168 119.914 -0.022 0.000 2.469 242 V HA -0.171 3.950 4.120 0.001 0.000 0.251 242 V C 1.821 177.704 176.094 -0.351 0.000 1.064 242 V CA 1.385 63.503 62.300 -0.304 0.000 1.066 242 V CB -0.228 31.393 31.823 -0.336 0.000 0.667 242 V HN 0.206 nan 8.190 nan 0.000 0.461 243 L N -0.288 120.739 121.223 -0.325 0.000 2.599 243 L HA 0.118 4.459 4.340 0.001 0.000 0.230 243 L C 1.409 177.883 176.870 -0.659 0.000 1.141 243 L CA 0.357 54.902 54.840 -0.491 0.000 0.877 243 L CB -0.403 41.343 42.059 -0.521 0.000 1.009 243 L HN 0.464 nan 8.230 nan 0.000 0.447 244 H N -1.177 117.837 119.070 -0.092 0.000 2.785 244 H HA 0.303 4.860 4.556 0.001 0.000 0.268 244 H C 0.938 176.244 175.328 -0.036 0.000 1.153 244 H CA 0.071 56.088 56.048 -0.052 0.000 1.111 244 H CB 0.682 30.427 29.762 -0.028 0.000 1.633 244 H HN 0.206 nan 8.280 nan 0.000 0.576 245 G N 1.779 110.581 108.800 0.002 0.000 2.557 245 G HA2 0.185 4.146 3.960 0.001 0.000 0.292 245 G HA3 0.185 4.146 3.960 0.001 0.000 0.292 245 G C -0.720 174.194 174.900 0.024 0.000 1.237 245 G CA -0.946 44.179 45.100 0.042 0.000 0.978 245 G HN -0.032 nan 8.290 nan 0.000 0.498 246 P HA -0.037 nan 4.420 nan 0.000 0.217 246 P C 0.779 178.101 177.300 0.037 0.000 1.151 246 P CA 1.692 64.827 63.100 0.058 0.000 0.849 246 P CB -0.320 31.434 31.700 0.090 0.000 0.787 247 V N -0.707 119.224 119.914 0.029 0.000 2.715 247 V HA 0.503 4.624 4.120 0.001 0.000 0.310 247 V C 0.262 176.305 176.094 -0.085 0.000 1.054 247 V CA -1.037 61.269 62.300 0.009 0.000 0.928 247 V CB 1.872 33.745 31.823 0.083 0.000 1.007 247 V HN -0.005 nan 8.190 nan 0.000 0.437 248 S N 3.591 119.244 115.700 -0.077 0.000 2.430 248 S HA 0.237 4.708 4.470 0.001 0.000 0.282 248 S C 1.165 175.656 174.600 -0.182 0.000 1.186 248 S CA 0.284 58.404 58.200 -0.133 0.000 1.060 248 S CB 0.009 63.156 63.200 -0.089 0.000 0.966 248 S HN 0.829 nan 8.310 nan 0.000 0.501 249 I N 5.853 126.219 120.570 -0.340 0.000 2.163 249 I HA -0.162 4.009 4.170 0.001 0.000 0.243 249 I C 1.688 177.663 176.117 -0.236 0.000 1.085 249 I CA 1.589 62.584 61.300 -0.507 0.000 1.347 249 I CB -0.062 37.543 38.000 -0.658 0.000 1.044 249 I HN 0.615 nan 8.210 nan 0.000 0.408 250 V N 0.712 120.520 119.914 -0.177 0.000 2.295 250 V HA -0.303 3.818 4.120 0.001 0.000 0.246 250 V C 2.407 178.456 176.094 -0.075 0.000 1.049 250 V CA 2.280 64.516 62.300 -0.107 0.000 1.024 250 V CB -0.789 30.968 31.823 -0.109 0.000 0.648 250 V HN 0.517 nan 8.190 nan 0.000 0.447 251 E N -0.247 119.910 120.200 -0.072 0.000 2.265 251 E HA -0.225 4.126 4.350 0.001 0.000 0.196 251 E C 2.144 178.717 176.600 -0.046 0.000 0.996 251 E CA 0.825 57.193 56.400 -0.053 0.000 0.832 251 E CB 0.042 29.718 29.700 -0.040 0.000 0.756 251 E HN 0.556 nan 8.360 nan 0.000 0.491 252 E N -0.357 119.846 120.200 0.004 0.000 2.150 252 E HA -0.112 4.239 4.350 0.001 0.000 0.193 252 E C 1.344 177.747 176.600 -0.330 0.000 0.985 252 E CA 0.989 57.414 56.400 0.042 0.000 0.814 252 E CB -0.119 29.868 29.700 0.479 0.000 0.752 252 E HN 0.470 nan 8.360 nan 0.000 0.466 253 G N 1.038 109.714 108.800 -0.206 0.000 2.176 253 G HA2 -0.269 3.692 3.960 0.001 0.000 0.252 253 G HA3 -0.269 3.692 3.960 0.001 0.000 0.252 253 G C -0.107 174.564 174.900 -0.382 0.000 1.024 253 G CA 0.433 45.357 45.100 -0.294 0.000 0.755 253 G HN 0.099 nan 8.290 nan 0.000 0.507 254 F N 0.049 120.111 119.950 0.187 0.000 2.483 254 F HA 0.626 5.154 4.527 0.001 0.000 0.329 254 F C -1.695 174.191 175.800 0.143 0.000 1.064 254 F CA -2.894 55.172 58.000 0.111 0.000 0.986 254 F CB 1.219 40.188 39.000 -0.052 0.000 1.218 254 F HN -0.175 nan 8.300 nan 0.000 0.484 255 P HA 0.184 nan 4.420 nan 0.000 0.269 255 P C -1.032 176.401 177.300 0.221 0.000 1.209 255 P CA -0.107 63.131 63.100 0.230 0.000 0.776 255 P CB 0.682 32.492 31.700 0.184 0.000 0.876 256 V N 4.016 124.057 119.914 0.211 0.000 2.495 256 V HA 0.392 4.513 4.120 0.001 0.000 0.298 256 V C -0.034 176.114 176.094 0.090 0.000 1.031 256 V CA -0.619 61.780 62.300 0.164 0.000 0.871 256 V CB 1.713 33.598 31.823 0.103 0.000 0.988 256 V HN 0.428 nan 8.190 nan 0.000 0.432 257 L N 4.090 125.307 121.223 -0.009 0.000 2.342 257 L HA 0.777 5.118 4.340 0.001 0.000 0.276 257 L C 0.467 177.181 176.870 -0.260 0.000 0.997 257 L CA -0.323 54.402 54.840 -0.192 0.000 0.838 257 L CB 1.207 43.085 42.059 -0.303 0.000 1.224 257 L HN 0.811 nan 8.230 nan 0.000 0.416 258 G N 3.910 112.547 108.800 -0.271 0.000 2.350 258 G HA2 0.341 4.301 3.960 0.001 0.000 0.306 258 G HA3 0.341 4.301 3.960 0.001 0.000 0.306 258 G C -0.810 173.898 174.900 -0.319 0.000 1.094 258 G CA -0.342 44.633 45.100 -0.209 0.000 0.953 258 G HN 0.477 nan 8.290 nan 0.000 0.420 259 F N 2.375 122.244 119.950 -0.136 0.000 2.439 259 F HA 0.435 4.963 4.527 0.001 0.000 0.356 259 F C 0.909 176.622 175.800 -0.145 0.000 1.161 259 F CA -0.147 57.769 58.000 -0.141 0.000 1.151 259 F CB 1.255 40.159 39.000 -0.160 0.000 1.222 259 F HN 0.523 nan 8.300 nan 0.000 0.558 260 A N 3.297 126.093 122.820 -0.040 0.000 2.273 260 A HA 0.830 5.151 4.320 0.001 0.000 0.315 260 A C -0.260 177.280 177.584 -0.073 0.000 1.256 260 A CA -0.529 51.461 52.037 -0.078 0.000 0.851 260 A CB 0.400 19.321 19.000 -0.131 0.000 1.172 260 A HN 0.757 nan 8.150 nan 0.000 0.508 261 A N 1.616 124.406 122.820 -0.050 0.000 2.264 261 A HA 0.663 4.984 4.320 0.001 0.000 0.304 261 A C 0.863 178.431 177.584 -0.027 0.000 1.100 261 A CA -0.044 51.977 52.037 -0.026 0.000 0.839 261 A CB 0.436 19.413 19.000 -0.037 0.000 1.121 261 A HN 1.661 nan 8.150 nan 0.000 0.496 262 G N 1.165 109.968 108.800 0.005 0.000 3.101 262 G HA2 0.428 4.389 3.960 0.001 0.000 0.272 262 G HA3 0.428 4.389 3.960 0.001 0.000 0.272 262 G C -0.334 174.552 174.900 -0.023 0.000 0.801 262 G CA 0.329 45.431 45.100 0.004 0.000 1.978 262 G HN 0.893 nan 8.290 nan 0.000 0.591 263 D N -0.713 119.665 120.400 -0.037 0.000 2.798 263 D HA 0.474 5.115 4.640 0.001 0.000 0.308 263 D C 1.278 177.551 176.300 -0.045 0.000 1.187 263 D CA -0.133 53.837 54.000 -0.050 0.000 1.033 263 D CB 0.746 41.513 40.800 -0.056 0.000 1.445 263 D HN 0.007 nan 8.370 nan 0.000 0.550 264 A N -0.526 122.269 122.820 -0.043 0.000 2.125 264 A HA 0.237 4.558 4.320 0.001 0.000 0.219 264 A C 1.865 179.427 177.584 -0.037 0.000 1.156 264 A CA 1.973 53.990 52.037 -0.034 0.000 0.671 264 A CB -1.025 17.960 19.000 -0.025 0.000 0.794 264 A HN 0.689 nan 8.150 nan 0.000 0.459 265 A N -0.859 121.931 122.820 -0.050 0.000 2.218 265 A HA 0.141 4.461 4.320 0.001 0.000 0.209 265 A C 1.720 179.271 177.584 -0.055 0.000 1.168 265 A CA 0.886 52.889 52.037 -0.056 0.000 0.804 265 A CB -0.281 18.668 19.000 -0.084 0.000 0.834 265 A HN 0.627 nan 8.150 nan 0.000 0.482 266 E N 0.469 120.639 120.200 -0.051 0.000 2.051 266 E HA -0.176 4.174 4.350 0.001 0.000 0.192 266 E C 2.164 178.736 176.600 -0.046 0.000 0.991 266 E CA 1.170 57.539 56.400 -0.051 0.000 0.799 266 E CB -0.182 29.493 29.700 -0.041 0.000 0.748 266 E HN 0.566 nan 8.360 nan 0.000 0.449 267 A N 1.512 124.310 122.820 -0.037 0.000 1.858 267 A HA -0.107 4.214 4.320 0.001 0.000 0.216 267 A C -0.246 177.318 177.584 -0.035 0.000 1.190 267 A CA 1.645 53.662 52.037 -0.033 0.000 0.617 267 A CB -1.654 17.331 19.000 -0.025 0.000 0.827 267 A HN 0.342 nan 8.150 nan 0.000 0.443 268 P HA -0.151 nan 4.420 nan 0.000 0.218 268 P C 1.742 179.020 177.300 -0.036 0.000 1.148 268 P CA 0.819 63.901 63.100 -0.029 0.000 0.822 268 P CB -0.200 31.486 31.700 -0.024 0.000 0.784 269 L N 0.295 121.492 121.223 -0.044 0.000 1.994 269 L HA -0.105 4.235 4.340 0.001 0.000 0.208 269 L C 2.301 179.135 176.870 -0.060 0.000 1.071 269 L CA 2.431 57.240 54.840 -0.051 0.000 0.745 269 L CB -1.722 40.301 42.059 -0.058 0.000 0.892 269 L HN -0.060 nan 8.230 nan 0.000 0.431 270 A N 0.011 122.794 122.820 -0.062 0.000 1.908 270 A HA -0.255 4.066 4.320 0.001 0.000 0.218 270 A C 2.375 179.923 177.584 -0.060 0.000 1.181 270 A CA 2.600 54.598 52.037 -0.066 0.000 0.627 270 A CB -1.116 17.849 19.000 -0.058 0.000 0.818 270 A HN 0.606 nan 8.150 nan 0.000 0.445 271 E N 0.034 120.204 120.200 -0.050 0.000 2.058 271 E HA -0.185 4.166 4.350 0.001 0.000 0.194 271 E C 1.830 178.398 176.600 -0.053 0.000 0.997 271 E CA 1.649 58.021 56.400 -0.046 0.000 0.801 271 E CB -0.711 28.968 29.700 -0.035 0.000 0.746 271 E HN 0.534 nan 8.360 nan 0.000 0.450 272 I N 0.790 121.328 120.570 -0.053 0.000 2.315 272 I HA -0.097 4.074 4.170 0.001 0.000 0.248 272 I C 2.962 179.032 176.117 -0.079 0.000 1.117 272 I CA 1.320 62.582 61.300 -0.062 0.000 1.404 272 I CB -1.302 36.666 38.000 -0.054 0.000 1.071 272 I HN 0.411 nan 8.210 nan 0.000 0.419 273 A N 0.778 123.550 122.820 -0.080 0.000 1.883 273 A HA -0.231 4.090 4.320 0.001 0.000 0.217 273 A C 2.011 179.535 177.584 -0.100 0.000 1.186 273 A CA 2.035 54.016 52.037 -0.094 0.000 0.624 273 A CB -0.610 18.329 19.000 -0.101 0.000 0.822 273 A HN 0.334 nan 8.150 nan 0.000 0.444 274 D N -0.577 119.770 120.400 -0.089 0.000 2.144 274 D HA -0.134 4.507 4.640 0.001 0.000 0.199 274 D C 2.208 178.457 176.300 -0.084 0.000 0.984 274 D CA 1.353 55.301 54.000 -0.086 0.000 0.834 274 D CB -0.396 40.361 40.800 -0.071 0.000 0.955 274 D HN 0.623 nan 8.370 nan 0.000 0.465 275 Q N -0.045 119.708 119.800 -0.079 0.000 2.084 275 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 275 Q C 2.439 178.383 176.000 -0.094 0.000 0.978 275 Q CA 0.779 56.534 55.803 -0.080 0.000 0.844 275 Q CB 0.008 28.700 28.738 -0.078 0.000 0.898 275 Q HN 0.356 nan 8.270 nan 0.000 0.426 276 I N 0.441 120.949 120.570 -0.104 0.000 2.179 276 I HA -0.269 3.902 4.170 0.001 0.000 0.242 276 I C 2.419 178.471 176.117 -0.108 0.000 1.088 276 I CA 0.988 62.219 61.300 -0.115 0.000 1.357 276 I CB -0.424 37.503 38.000 -0.122 0.000 1.051 276 I HN 0.151 nan 8.210 nan 0.000 0.409 277 A N 0.747 123.500 122.820 -0.112 0.000 1.972 277 A HA -0.148 4.173 4.320 0.001 0.000 0.219 277 A C 2.470 179.994 177.584 -0.100 0.000 1.169 277 A CA 1.766 53.731 52.037 -0.120 0.000 0.635 277 A CB -0.770 18.147 19.000 -0.139 0.000 0.810 277 A HN 0.447 nan 8.150 nan 0.000 0.446 278 A N -0.490 122.277 122.820 -0.088 0.000 2.121 278 A HA -0.063 4.258 4.320 0.001 0.000 0.218 278 A C 1.867 179.408 177.584 -0.072 0.000 1.154 278 A CA 1.450 53.442 52.037 -0.075 0.000 0.679 278 A CB -0.311 18.648 19.000 -0.067 0.000 0.795 278 A HN 0.542 nan 8.150 nan 0.000 0.458 279 K N -1.397 118.956 120.400 -0.079 0.000 2.444 279 K HA 0.248 4.569 4.320 0.001 0.000 0.193 279 K C 1.049 177.606 176.600 -0.072 0.000 1.024 279 K CA 0.456 56.698 56.287 -0.076 0.000 1.077 279 K CB 0.074 32.522 32.500 -0.086 0.000 0.833 279 K HN 0.586 nan 8.250 nan 0.000 0.517 280 G N 0.854 109.609 108.800 -0.075 0.000 2.176 280 G HA2 -0.279 3.681 3.960 0.001 0.000 0.232 280 G HA3 -0.279 3.681 3.960 0.001 0.000 0.232 280 G C 0.279 175.134 174.900 -0.075 0.000 0.986 280 G CA -0.044 45.013 45.100 -0.071 0.000 0.643 280 G HN 0.448 nan 8.290 nan 0.000 0.522 281 A N 0.072 122.844 122.820 -0.081 0.000 2.406 281 A HA 0.640 4.961 4.320 0.001 0.000 0.243 281 A C 0.739 178.265 177.584 -0.096 0.000 1.082 281 A CA 1.155 53.149 52.037 -0.072 0.000 0.786 281 A CB 0.305 19.265 19.000 -0.066 0.000 1.029 281 A HN 0.783 nan 8.150 nan 0.000 0.495 282 T N 1.714 116.225 114.554 -0.071 0.000 2.747 282 T HA 0.481 4.831 4.350 0.001 0.000 0.301 282 T C -0.419 174.182 174.700 -0.165 0.000 0.952 282 T CA -0.053 61.967 62.100 -0.133 0.000 0.983 282 T CB -0.164 68.698 68.868 -0.009 0.000 0.930 282 T HN 0.445 nan 8.240 nan 0.000 0.494 283 V N 4.645 124.342 119.914 -0.362 0.000 2.656 283 V HA 0.651 4.772 4.120 0.001 0.000 0.307 283 V C -0.846 174.920 176.094 -0.547 0.000 1.051 283 V CA -1.046 61.080 62.300 -0.290 0.000 0.893 283 V CB 1.602 33.314 31.823 -0.186 0.000 0.999 283 V HN 0.719 nan 8.190 nan 0.000 0.426 284 F N 1.886 121.725 119.950 -0.186 0.000 2.563 284 F HA 0.920 5.447 4.527 0.001 0.000 0.316 284 F C 0.300 175.908 175.800 -0.320 0.000 1.076 284 F CA -0.622 57.220 58.000 -0.264 0.000 0.921 284 F CB 2.313 41.102 39.000 -0.352 0.000 1.209 284 F HN 0.660 nan 8.300 nan 0.000 0.462 285 A N 0.053 122.779 122.820 -0.156 0.000 2.549 285 A HA 0.593 4.914 4.320 0.001 0.000 0.297 285 A C -0.371 177.046 177.584 -0.278 0.000 1.061 285 A CA -0.669 51.223 52.037 -0.241 0.000 0.690 285 A CB 1.069 19.963 19.000 -0.176 0.000 1.287 285 A HN 0.824 nan 8.150 nan 0.000 0.402 286 T N -0.807 113.537 114.554 -0.351 0.000 3.843 286 T HA 0.498 4.849 4.350 0.001 0.000 0.227 286 T C 0.067 174.338 174.700 -0.714 0.000 1.043 286 T CA 0.324 62.159 62.100 -0.442 0.000 1.012 286 T CB -0.767 67.911 68.868 -0.316 0.000 1.279 286 T HN 1.451 nan 8.240 nan 0.000 0.730 287 T N -1.067 113.255 114.554 -0.386 0.000 2.957 287 T HA 0.542 4.893 4.350 0.001 0.000 0.336 287 T C 1.086 175.799 174.700 0.022 0.000 1.462 287 T CA 0.013 61.995 62.100 -0.196 0.000 1.073 287 T CB 1.143 69.923 68.868 -0.147 0.000 1.319 287 T HN 0.213 nan 8.240 nan 0.000 0.485 288 G N 1.807 110.676 108.800 0.114 0.000 2.744 288 G HA2 0.020 3.981 3.960 0.001 0.000 0.211 288 G HA3 0.020 3.981 3.960 0.001 0.000 0.211 288 G C 1.241 176.156 174.900 0.025 0.000 1.143 288 G CA 0.024 45.174 45.100 0.083 0.000 0.788 288 G HN 0.759 nan 8.290 nan 0.000 0.534 289 R N 0.086 120.588 120.500 0.003 0.000 2.236 289 R HA 0.063 4.404 4.340 0.001 0.000 0.208 289 R C 0.986 177.268 176.300 -0.029 0.000 1.036 289 R CA 0.262 56.353 56.100 -0.014 0.000 1.001 289 R CB -0.209 30.078 30.300 -0.022 0.000 0.896 289 R HN 0.390 nan 8.270 nan 0.000 0.464 290 V N -0.327 119.563 119.914 -0.040 0.000 2.686 290 V HA 0.118 4.238 4.120 0.001 0.000 0.295 290 V C 1.181 177.248 176.094 -0.047 0.000 1.055 290 V CA 0.128 62.395 62.300 -0.054 0.000 1.050 290 V CB 1.513 33.290 31.823 -0.077 0.000 0.984 290 V HN 0.203 nan 8.190 nan 0.000 0.482 291 T N 0.757 115.280 114.554 -0.051 0.000 2.971 291 T HA 0.220 4.571 4.350 0.001 0.000 0.252 291 T C 1.408 176.074 174.700 -0.057 0.000 1.022 291 T CA 0.576 62.649 62.100 -0.045 0.000 0.980 291 T CB 0.127 68.973 68.868 -0.038 0.000 1.044 291 T HN 0.742 nan 8.240 nan 0.000 0.501 292 R N 0.721 121.177 120.500 -0.073 0.000 2.302 292 R HA 0.644 4.985 4.340 0.001 0.000 0.187 292 R C 0.953 177.180 176.300 -0.122 0.000 0.904 292 R CA 0.478 56.525 56.100 -0.088 0.000 1.105 292 R CB -0.004 30.246 30.300 -0.083 0.000 1.239 292 R HN 0.317 nan 8.270 nan 0.000 0.620 293 A N 1.936 124.675 122.820 -0.135 0.000 2.466 293 A HA 0.189 4.510 4.320 0.001 0.000 0.238 293 A C -0.477 176.994 177.584 -0.188 0.000 1.074 293 A CA -0.011 51.912 52.037 -0.189 0.000 0.774 293 A CB 0.158 19.057 19.000 -0.168 0.000 1.015 293 A HN 0.407 nan 8.150 nan 0.000 0.498 294 R N 0.587 120.919 120.500 -0.279 0.000 2.438 294 R HA 0.327 4.668 4.340 0.001 0.000 0.287 294 R C -0.750 175.501 176.300 -0.082 0.000 1.077 294 R CA -0.483 55.503 56.100 -0.189 0.000 1.034 294 R CB 0.677 30.806 30.300 -0.284 0.000 0.993 294 R HN 0.457 nan 8.270 nan 0.000 0.459 295 V N 5.468 125.367 119.914 -0.025 0.000 2.488 295 V HA 0.113 4.234 4.120 0.001 0.000 0.277 295 V C 0.480 176.589 176.094 0.026 0.000 1.046 295 V CA -0.145 62.158 62.300 0.005 0.000 0.986 295 V CB 0.726 32.576 31.823 0.045 0.000 0.989 295 V HN 0.517 nan 8.190 nan 0.000 0.475 296 L N 4.037 125.235 121.223 -0.042 0.000 2.312 296 L HA 0.411 4.752 4.340 0.001 0.000 0.281 296 L C 0.694 177.709 176.870 0.242 0.000 1.070 296 L CA -0.273 54.484 54.840 -0.137 0.000 0.805 296 L CB 1.140 42.750 42.059 -0.749 0.000 1.174 296 L HN 0.650 nan 8.230 nan 0.000 0.434 297 E N 3.961 124.385 120.200 0.374 0.000 2.465 297 E HA -0.004 4.347 4.350 0.001 0.000 0.260 297 E C -0.941 175.990 176.600 0.551 0.000 0.980 297 E CA 0.228 56.863 56.400 0.392 0.000 0.927 297 E CB 0.317 30.222 29.700 0.342 0.000 0.934 297 E HN 0.509 nan 8.360 nan 0.000 0.459 298 H N 0.292 119.503 119.070 0.236 0.000 3.017 298 H HA 0.448 5.005 4.556 0.002 0.000 0.346 298 H C -1.523 173.883 175.328 0.130 0.000 1.286 298 H CA -1.008 55.169 56.048 0.215 0.000 1.120 298 H CB 0.652 30.545 29.762 0.218 0.000 1.860 298 H HN 0.173 nan 8.280 nan 0.000 0.542 299 V N 2.776 122.794 119.914 0.174 0.000 2.378 299 V HA 0.362 4.483 4.120 0.001 0.000 0.288 299 V C 0.366 176.554 176.094 0.158 0.000 1.016 299 V CA -0.952 61.403 62.300 0.092 0.000 0.840 299 V CB 1.214 33.081 31.823 0.074 0.000 0.994 299 V HN 0.579 nan 8.190 nan 0.000 0.431 300 R N 2.360 122.939 120.500 0.132 0.000 2.582 300 R HA 0.312 4.653 4.340 0.001 0.000 0.271 300 R C 1.254 177.618 176.300 0.106 0.000 1.078 300 R CA 0.300 56.485 56.100 0.141 0.000 1.127 300 R CB 1.296 31.670 30.300 0.123 0.000 1.038 300 R HN 0.855 nan 8.270 nan 0.000 0.500 301 S N -0.392 115.376 115.700 0.113 0.000 2.512 301 S HA 0.131 4.602 4.470 0.001 0.000 0.216 301 S C 1.209 175.872 174.600 0.104 0.000 1.006 301 S CA 0.434 58.699 58.200 0.108 0.000 0.915 301 S CB 0.599 63.876 63.200 0.128 0.000 0.824 301 S HN 0.870 nan 8.310 nan 0.000 0.497 302 G N 0.521 109.382 108.800 0.102 0.000 2.213 302 G HA2 -0.161 3.800 3.960 0.001 0.000 0.226 302 G HA3 -0.161 3.800 3.960 0.001 0.000 0.226 302 G C -0.107 174.882 174.900 0.150 0.000 0.992 302 G CA 0.152 45.314 45.100 0.103 0.000 0.632 302 G HN 0.811 nan 8.290 nan 0.000 0.511 303 H N -0.817 118.283 119.070 0.050 0.000 3.038 303 H HA 0.576 5.133 4.556 0.001 0.000 0.362 303 H C 1.151 176.513 175.328 0.056 0.000 1.167 303 H CA 0.349 56.426 56.048 0.048 0.000 1.197 303 H CB 1.636 31.426 29.762 0.047 0.000 1.840 303 H HN 0.421 nan 8.280 nan 0.000 0.540 304 A N 4.297 127.011 122.820 -0.175 0.000 1.927 304 A HA -0.174 4.147 4.320 0.001 0.000 0.220 304 A C 2.142 179.825 177.584 0.166 0.000 1.185 304 A CA 1.783 53.803 52.037 -0.028 0.000 0.639 304 A CB -0.541 18.382 19.000 -0.128 0.000 0.820 304 A HN 0.648 nan 8.150 nan 0.000 0.451 305 L N -0.483 121.004 121.223 0.441 0.000 2.313 305 L HA -0.069 4.271 4.340 0.001 0.000 0.214 305 L C 2.535 179.619 176.870 0.357 0.000 1.119 305 L CA 1.444 56.505 54.840 0.369 0.000 0.809 305 L CB -0.427 41.837 42.059 0.341 0.000 0.933 305 L HN 0.632 nan 8.230 nan 0.000 0.449 306 T N -5.620 109.108 114.554 0.291 0.000 3.057 306 T HA -0.015 4.336 4.350 0.001 0.000 0.254 306 T C 1.312 176.147 174.700 0.225 0.000 1.094 306 T CA 0.103 62.343 62.100 0.233 0.000 1.088 306 T CB -0.056 68.900 68.868 0.147 0.000 0.934 306 T HN 0.058 nan 8.240 nan 0.000 0.497 307 D N 2.826 123.339 120.400 0.188 0.000 2.133 307 D HA -0.038 4.603 4.640 0.001 0.000 0.195 307 D C -0.690 175.694 176.300 0.140 0.000 0.997 307 D CA 0.916 55.003 54.000 0.146 0.000 0.840 307 D CB -1.345 39.517 40.800 0.103 0.000 0.947 307 D HN 0.347 nan 8.370 nan 0.000 0.452 308 P HA -0.077 nan 4.420 nan 0.000 0.219 308 P C 1.623 179.021 177.300 0.163 0.000 1.146 308 P CA 0.728 63.848 63.100 0.034 0.000 0.808 308 P CB -0.002 31.529 31.700 -0.282 0.000 0.779 309 L N -1.143 120.254 121.223 0.289 0.000 2.093 309 L HA -0.154 4.186 4.340 0.001 0.000 0.208 309 L C 2.593 179.577 176.870 0.189 0.000 1.085 309 L CA 1.639 56.650 54.840 0.285 0.000 0.755 309 L CB -1.038 41.178 42.059 0.262 0.000 0.904 309 L HN 0.071 nan 8.230 nan 0.000 0.435 310 S N 0.185 115.987 115.700 0.171 0.000 2.368 310 S HA -0.134 4.337 4.470 0.001 0.000 0.225 310 S C 2.006 176.701 174.600 0.158 0.000 1.030 310 S CA 1.070 59.360 58.200 0.150 0.000 0.999 310 S CB -0.182 63.111 63.200 0.154 0.000 0.844 310 S HN 0.316 nan 8.310 nan 0.000 0.459 311 L N 0.398 121.741 121.223 0.202 0.000 2.046 311 L HA -0.056 4.284 4.340 0.001 0.000 0.208 311 L C 2.503 179.541 176.870 0.280 0.000 1.077 311 L CA 1.096 56.124 54.840 0.313 0.000 0.747 311 L CB -0.590 41.707 42.059 0.396 0.000 0.896 311 L HN 0.341 nan 8.230 nan 0.000 0.432 312 I N -0.543 120.063 120.570 0.060 0.000 2.315 312 I HA -0.197 3.974 4.170 0.001 0.000 0.248 312 I C 2.257 178.145 176.117 -0.382 0.000 1.117 312 I CA 1.145 62.295 61.300 -0.250 0.000 1.404 312 I CB -0.023 37.692 38.000 -0.475 0.000 1.071 312 I HN -0.110 nan 8.210 nan 0.000 0.419 313 V N -0.267 119.590 119.914 -0.097 0.000 2.343 313 V HA -0.275 3.846 4.120 0.001 0.000 0.247 313 V C 2.557 178.635 176.094 -0.028 0.000 1.051 313 V CA 2.124 64.452 62.300 0.047 0.000 1.036 313 V CB -0.856 31.041 31.823 0.123 0.000 0.654 313 V HN 0.418 nan 8.190 nan 0.000 0.451 314 S N -0.355 115.276 115.700 -0.116 0.000 2.368 314 S HA -0.196 4.274 4.470 0.001 0.000 0.225 314 S C 1.771 176.005 174.600 -0.610 0.000 1.030 314 S CA 1.872 59.810 58.200 -0.437 0.000 0.999 314 S CB -0.470 62.399 63.200 -0.553 0.000 0.844 314 S HN 0.614 nan 8.310 nan 0.000 0.459 315 F N 1.555 121.278 119.950 -0.378 0.000 2.102 315 F HA -0.171 4.356 4.527 0.001 0.000 0.298 315 F C 1.960 177.764 175.800 0.006 0.000 1.105 315 F CA 1.344 59.302 58.000 -0.070 0.000 1.239 315 F CB -0.508 38.626 39.000 0.222 0.000 0.991 315 F HN 0.134 nan 8.300 nan 0.000 0.474 316 Y N 0.413 120.734 120.300 0.036 0.000 2.165 316 Y HA -0.140 4.411 4.550 0.001 0.000 0.286 316 Y C 2.349 178.162 175.900 -0.146 0.000 1.155 316 Y CA 0.746 58.819 58.100 -0.046 0.000 1.164 316 Y CB -1.614 36.872 38.460 0.045 0.000 0.978 316 Y HN 0.071 nan 8.280 nan 0.000 0.513 320 E N 1.772 121.975 120.200 0.005 0.000 2.077 320 E HA -0.172 4.179 4.350 0.001 0.000 0.193 320 E C 2.034 178.647 176.600 0.021 0.000 0.989 320 E CA 1.901 58.307 56.400 0.010 0.000 0.800 320 E CB 0.058 29.755 29.700 -0.006 0.000 0.746 320 E HN 0.595 nan 8.360 nan 0.000 0.452 321 A N 0.586 123.421 122.820 0.025 0.000 1.902 321 A HA -0.170 4.151 4.320 0.001 0.000 0.217 321 A C 2.131 179.748 177.584 0.056 0.000 1.181 321 A CA 1.346 53.399 52.037 0.027 0.000 0.623 321 A CB -0.976 18.037 19.000 0.022 0.000 0.818 321 A HN 0.417 nan 8.150 nan 0.000 0.443 322 F N 1.094 121.026 119.950 -0.031 0.000 2.095 322 F HA -0.124 4.404 4.527 0.001 0.000 0.298 322 F C 2.479 178.265 175.800 -0.023 0.000 1.104 322 F CA 1.427 59.420 58.000 -0.012 0.000 1.232 322 F CB -0.489 38.520 39.000 0.015 0.000 0.987 322 F HN 0.244 nan 8.300 nan 0.000 0.475 323 A N -0.072 122.728 122.820 -0.033 0.000 1.873 323 A HA -0.140 4.181 4.320 0.001 0.000 0.215 323 A C 2.358 179.847 177.584 -0.159 0.000 1.186 323 A CA 2.060 54.010 52.037 -0.144 0.000 0.616 323 A CB -1.425 17.564 19.000 -0.019 0.000 0.823 323 A HN 0.523 nan 8.150 nan 0.000 0.442 324 S N 1.038 116.684 115.700 -0.090 0.000 2.382 324 S HA -0.222 4.249 4.470 0.001 0.000 0.228 324 S C 1.739 176.281 174.600 -0.097 0.000 1.027 324 S CA 1.375 59.530 58.200 -0.074 0.000 0.991 324 S CB -0.683 62.495 63.200 -0.038 0.000 0.823 324 S HN 0.818 nan 8.310 nan 0.000 0.469 325 E N 1.322 121.453 120.200 -0.116 0.000 2.418 325 E HA -0.049 4.302 4.350 0.001 0.000 0.197 325 E C 1.600 178.104 176.600 -0.160 0.000 1.026 325 E CA 0.381 56.712 56.400 -0.115 0.000 0.862 325 E CB -0.213 29.434 29.700 -0.087 0.000 0.799 325 E HN 0.501 nan 8.360 nan 0.000 0.518 326 R N 0.052 120.410 120.500 -0.237 0.000 2.507 326 R HA 0.169 4.510 4.340 0.001 0.000 0.298 326 R C 0.580 176.780 176.300 -0.168 0.000 0.999 326 R CA 0.353 56.306 56.100 -0.244 0.000 1.082 326 R CB 0.847 30.893 30.300 -0.423 0.000 1.246 326 R HN 0.297 nan 8.270 nan 0.000 0.553 327 G N 1.837 110.561 108.800 -0.128 0.000 2.249 327 G HA2 -0.276 3.685 3.960 0.001 0.000 0.273 327 G HA3 -0.276 3.685 3.960 0.001 0.000 0.273 327 G C 0.026 174.876 174.900 -0.083 0.000 1.036 327 G CA 0.104 45.151 45.100 -0.089 0.000 0.824 327 G HN 0.299 nan 8.290 nan 0.000 0.504 328 I N 0.616 121.125 120.570 -0.102 0.000 2.330 328 I HA 0.267 4.438 4.170 0.001 0.000 0.289 328 I C -0.421 175.659 176.117 -0.061 0.000 1.001 328 I CA -0.807 60.445 61.300 -0.081 0.000 1.193 328 I CB 1.515 39.456 38.000 -0.098 0.000 1.345 328 I HN 0.003 nan 8.210 nan 0.000 0.461 329 D N 9.008 129.382 120.400 -0.043 0.000 2.359 329 D HA 0.253 4.894 4.640 0.001 0.000 0.230 329 D C -1.577 174.703 176.300 -0.032 0.000 1.118 329 D CA -2.044 51.937 54.000 -0.032 0.000 0.844 329 D CB 1.977 42.765 40.800 -0.021 0.000 1.059 329 D HN 0.215 nan 8.370 nan 0.000 0.493 330 P HA -0.062 nan 4.420 nan 0.000 0.218 330 P C -0.138 177.146 177.300 -0.028 0.000 1.146 330 P CA 0.997 64.077 63.100 -0.033 0.000 0.813 330 P CB 0.396 32.076 31.700 -0.032 0.000 0.778 331 D N 0.000 120.385 120.400 -0.025 0.000 6.856 331 D HA 0.000 4.641 4.640 0.001 0.000 0.175 331 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 331 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 331 D HN 0.000 nan 8.370 nan 0.000 0.683