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 1oup_1_B DATA FIRST_RESID 19 DATA SEQUENCE APPSSFSAAK QQAVKIYQDH PISFYcGcDI EWQGKKGIPN LETcGYQVRK DATA SEQUENCE QQTRASRIEW EAVVPAWQFG HHRQcWQKGG RKNcSKNDQQ FRLMEADLHN DATA SEQUENCE LTPAIGEVNG DRSNFNFSQW NGVDGVSYGR cEMQVNFKQR KVMPPDRARG DATA SEQUENCE SIARTYLYMS QEYGFQLSKQ QQQLMQAWNK SYPVDEWEcT RDDRIAKIQG DATA SEQUENCE NHNPFVQQSc 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.568 177.584 -0.027 0.000 1.274 19 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 19 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 20 P HA 0.356 nan 4.420 nan 0.000 0.269 20 P C -2.502 174.783 177.300 -0.026 0.000 1.211 20 P CA -0.278 62.806 63.100 -0.028 0.000 0.781 20 P CB -0.113 31.580 31.700 -0.012 0.000 0.877 21 P HA 0.036 nan 4.420 nan 0.000 0.268 21 P C 0.451 177.748 177.300 -0.005 0.000 1.204 21 P CA 0.351 63.431 63.100 -0.034 0.000 0.768 21 P CB 0.607 32.275 31.700 -0.053 0.000 0.842 22 S N 1.082 116.783 115.700 0.001 0.000 2.499 22 S HA 0.114 4.593 4.470 0.016 0.000 0.225 22 S C 0.656 175.280 174.600 0.040 0.000 1.050 22 S CA 0.408 58.620 58.200 0.020 0.000 0.928 22 S CB -0.014 63.196 63.200 0.016 0.000 0.803 22 S HN 0.594 nan 8.310 nan 0.000 0.506 23 S N -0.208 115.518 115.700 0.043 0.000 2.638 23 S HA 0.565 5.045 4.470 0.016 0.000 0.302 23 S C 0.354 175.028 174.600 0.123 0.000 1.096 23 S CA -0.642 57.609 58.200 0.086 0.000 0.953 23 S CB 0.712 63.956 63.200 0.073 0.000 1.107 23 S HN 0.161 nan 8.310 nan 0.000 0.503 24 F N 2.586 122.533 119.950 -0.006 0.000 2.065 24 F HA -0.123 4.413 4.527 0.015 0.000 0.298 24 F C 2.798 178.571 175.800 -0.045 0.000 1.112 24 F CA 2.305 60.294 58.000 -0.018 0.000 1.212 24 F CB -1.058 37.957 39.000 0.026 0.000 0.975 24 F HN 0.805 nan 8.300 nan 0.000 0.476 25 S N 0.453 116.104 115.700 -0.081 0.000 2.370 25 S HA -0.206 4.273 4.470 0.016 0.000 0.226 25 S C 2.277 176.756 174.600 -0.203 0.000 1.033 25 S CA 1.488 59.564 58.200 -0.206 0.000 1.011 25 S CB -1.058 62.100 63.200 -0.070 0.000 0.852 25 S HN 0.494 nan 8.310 nan 0.000 0.457 26 A N 1.784 124.533 122.820 -0.119 0.000 1.898 26 A HA 0.341 4.671 4.320 0.016 0.000 0.216 26 A C 2.607 180.086 177.584 -0.175 0.000 1.181 26 A CA 1.782 53.749 52.037 -0.117 0.000 0.620 26 A CB -1.559 17.403 19.000 -0.062 0.000 0.819 26 A HN 0.973 nan 8.150 nan 0.000 0.442 27 A N -0.210 122.508 122.820 -0.171 0.000 1.902 27 A HA -0.180 4.150 4.320 0.016 0.000 0.217 27 A C 2.106 179.441 177.584 -0.414 0.000 1.181 27 A CA 2.077 53.987 52.037 -0.211 0.000 0.623 27 A CB -0.448 18.502 19.000 -0.083 0.000 0.818 27 A HN 0.509 nan 8.150 nan 0.000 0.443 28 K N -0.707 119.350 120.400 -0.571 0.000 2.009 28 K HA -0.206 4.124 4.320 0.016 0.000 0.210 28 K C 2.422 178.617 176.600 -0.676 0.000 1.049 28 K CA 1.777 57.543 56.287 -0.869 0.000 0.929 28 K CB -0.215 31.795 32.500 -0.816 0.000 0.714 28 K HN 0.663 nan 8.250 nan 0.000 0.440 29 Q N 0.438 120.004 119.800 -0.389 0.000 2.135 29 Q HA -0.274 4.076 4.340 0.016 0.000 0.204 29 Q C 2.117 177.963 176.000 -0.257 0.000 0.981 29 Q CA 1.603 57.254 55.803 -0.253 0.000 0.856 29 Q CB 0.066 28.705 28.738 -0.166 0.000 0.902 29 Q HN 0.168 nan 8.270 nan 0.000 0.425 30 Q N -0.049 119.590 119.800 -0.269 0.000 2.123 30 Q HA -0.026 4.324 4.340 0.016 0.000 0.199 30 Q C 1.739 177.590 176.000 -0.248 0.000 0.966 30 Q CA 1.683 57.355 55.803 -0.218 0.000 0.845 30 Q CB -0.379 28.247 28.738 -0.187 0.000 0.907 30 Q HN 0.473 nan 8.270 nan 0.000 0.439 31 A N -0.760 121.813 122.820 -0.410 0.000 1.969 31 A HA -0.085 4.245 4.320 0.016 0.000 0.218 31 A C 2.197 179.661 177.584 -0.200 0.000 1.169 31 A CA 1.331 53.117 52.037 -0.420 0.000 0.635 31 A CB -0.617 17.748 19.000 -1.057 0.000 0.810 31 A HN 0.245 nan 8.150 nan 0.000 0.445 32 V N 0.296 120.034 119.914 -0.295 0.000 2.469 32 V HA -0.288 3.841 4.120 0.016 0.000 0.251 32 V C 2.413 178.319 176.094 -0.314 0.000 1.064 32 V CA 2.358 64.493 62.300 -0.275 0.000 1.066 32 V CB -0.608 31.041 31.823 -0.290 0.000 0.667 32 V HN 0.570 nan 8.190 nan 0.000 0.461 33 K N -0.324 119.968 120.400 -0.181 0.000 2.062 33 K HA 0.015 4.345 4.320 0.016 0.000 0.205 33 K C 2.063 178.647 176.600 -0.027 0.000 1.051 33 K CA 1.244 57.458 56.287 -0.122 0.000 0.941 33 K CB -0.200 32.241 32.500 -0.097 0.000 0.719 33 K HN 0.377 nan 8.250 nan 0.000 0.440 34 I N 0.149 120.740 120.570 0.035 0.000 2.286 34 I HA -0.256 3.924 4.170 0.016 0.000 0.248 34 I C 1.416 177.668 176.117 0.224 0.000 1.115 34 I CA 1.372 62.732 61.300 0.099 0.000 1.392 34 I CB -0.120 37.920 38.000 0.068 0.000 1.065 34 I HN 0.133 nan 8.210 nan 0.000 0.418 35 Y N 0.774 121.200 120.300 0.210 0.000 2.490 35 Y HA -0.017 4.541 4.550 0.014 0.000 0.281 35 Y C 2.309 178.342 175.900 0.222 0.000 1.174 35 Y CA -0.001 58.290 58.100 0.319 0.000 1.295 35 Y CB -0.241 38.536 38.460 0.529 0.000 1.062 35 Y HN 0.142 nan 8.280 nan 0.000 0.522 36 Q N 0.657 120.523 119.800 0.110 0.000 2.096 36 Q HA -0.219 4.130 4.340 0.016 0.000 0.208 36 Q C 1.143 177.285 176.000 0.238 0.000 0.993 36 Q CA 1.973 57.826 55.803 0.083 0.000 0.862 36 Q CB -0.514 28.232 28.738 0.013 0.000 0.915 36 Q HN 0.659 nan 8.270 nan 0.000 0.416 37 D N -1.760 118.744 120.400 0.173 0.000 2.370 37 D HA -0.050 4.600 4.640 0.016 0.000 0.230 37 D C 0.093 176.439 176.300 0.078 0.000 1.143 37 D CA 0.058 54.134 54.000 0.127 0.000 0.834 37 D CB -0.293 40.573 40.800 0.110 0.000 0.944 37 D HN 0.202 nan 8.370 nan 0.000 0.504 38 H N 0.774 119.820 119.070 -0.040 0.000 2.600 38 H HA 0.200 4.764 4.556 0.014 0.000 0.224 38 H C -2.775 172.539 175.328 -0.024 0.000 1.413 38 H CA -1.168 54.698 56.048 -0.303 0.000 1.401 38 H CB 1.526 30.577 29.762 -1.185 0.000 1.772 38 H HN -0.033 nan 8.280 nan 0.000 0.528 39 P HA 0.246 nan 4.420 nan 0.000 0.225 39 P C -0.297 176.820 177.300 -0.304 0.000 1.813 39 P CA 0.054 63.061 63.100 -0.155 0.000 1.013 39 P CB -0.162 31.372 31.700 -0.278 0.000 1.961 40 I N -0.320 120.109 120.570 -0.237 0.000 2.533 40 I HA 0.210 4.389 4.170 0.016 0.000 0.290 40 I C 0.531 176.590 176.117 -0.097 0.000 1.056 40 I CA -0.913 60.249 61.300 -0.229 0.000 1.057 40 I CB 2.244 40.039 38.000 -0.341 0.000 1.240 40 I HN -0.086 nan 8.210 nan 0.000 0.423 41 S N 3.524 119.141 115.700 -0.138 0.000 2.560 41 S HA 0.064 4.544 4.470 0.016 0.000 0.284 41 S C 0.716 175.323 174.600 0.010 0.000 1.327 41 S CA -0.209 57.931 58.200 -0.100 0.000 1.055 41 S CB 0.412 63.537 63.200 -0.125 0.000 0.868 41 S HN 0.545 nan 8.310 nan 0.000 0.506 42 F N 3.034 122.891 119.950 -0.155 0.000 2.146 42 F HA -0.067 4.479 4.527 0.032 0.000 0.298 42 F C 1.273 176.902 175.800 -0.285 0.000 1.096 42 F CA 1.536 59.406 58.000 -0.217 0.000 1.275 42 F CB -0.245 38.531 39.000 -0.375 0.000 1.008 42 F HN 0.743 nan 8.300 nan 0.000 0.480 43 Y N -2.011 118.264 120.300 -0.041 0.000 2.266 43 Y HA -0.024 4.531 4.550 0.008 0.000 0.294 43 Y C 2.572 178.385 175.900 -0.146 0.000 1.127 43 Y CA 1.163 59.162 58.100 -0.169 0.000 1.140 43 Y CB -0.881 37.553 38.460 -0.042 0.000 1.071 43 Y HN -0.070 nan 8.280 nan 0.000 0.525 44 c N -0.238 118.412 118.600 0.083 0.000 2.539 44 c HA 0.317 4.897 4.570 0.016 0.000 0.268 44 c C 1.921 175.995 174.090 -0.026 0.000 1.395 44 c CA 0.528 56.876 56.329 0.032 0.000 1.757 44 c CB -1.062 41.478 42.510 0.051 0.000 1.851 44 c HN 0.877 nan 8.230 nan 0.000 0.545 45 G N 0.552 109.317 108.800 -0.058 0.000 2.225 45 G HA2 -0.275 3.695 3.960 0.016 0.000 0.267 45 G HA3 -0.275 3.695 3.960 0.016 0.000 0.267 45 G C 0.020 174.860 174.900 -0.100 0.000 1.024 45 G CA 0.264 45.317 45.100 -0.078 0.000 0.784 45 G HN 0.603 nan 8.290 nan 0.000 0.507 46 c N 0.727 119.257 118.600 -0.118 0.000 2.536 46 c HA 0.422 5.002 4.570 0.016 0.000 0.396 46 c C 0.823 174.797 174.090 -0.194 0.000 1.279 46 c CA -1.284 54.960 56.329 -0.142 0.000 2.148 46 c CB 0.676 43.088 42.510 -0.164 0.000 2.584 46 c HN 0.529 nan 8.230 nan 0.000 0.579 47 D N 1.495 121.784 120.400 -0.186 0.000 2.443 47 D HA 0.224 4.874 4.640 0.016 0.000 0.239 47 D C -0.199 175.923 176.300 -0.296 0.000 1.136 47 D CA 0.818 54.683 54.000 -0.225 0.000 0.879 47 D CB 0.684 41.379 40.800 -0.176 0.000 1.195 47 D HN 0.418 nan 8.370 nan 0.000 0.443 48 I N 1.913 122.241 120.570 -0.403 0.000 2.406 48 I HA 0.097 4.277 4.170 0.016 0.000 0.290 48 I C 0.380 176.131 176.117 -0.611 0.000 0.999 48 I CA -0.582 60.357 61.300 -0.602 0.000 1.124 48 I CB 1.524 38.948 38.000 -0.960 0.000 1.289 48 I HN 0.054 nan 8.210 nan 0.000 0.441 49 E N 6.098 126.029 120.200 -0.449 0.000 1.941 49 E HA 0.076 4.436 4.350 0.016 0.000 0.275 49 E C -1.136 175.345 176.600 -0.198 0.000 1.113 49 E CA -0.295 55.948 56.400 -0.262 0.000 0.878 49 E CB 0.467 30.080 29.700 -0.146 0.000 1.070 49 E HN 0.466 nan 8.360 nan 0.000 0.399 50 W N 3.248 124.536 121.300 -0.021 0.000 2.229 50 W HA 0.007 4.677 4.660 0.017 0.000 0.475 50 W C 0.585 177.107 176.519 0.005 0.000 0.936 50 W CA -0.480 56.866 57.345 0.001 0.000 1.783 50 W CB 0.139 29.616 29.460 0.028 0.000 1.760 50 W HN 0.309 nan 8.180 nan 0.000 0.318 51 Q N 2.907 122.851 119.800 0.240 0.000 3.184 51 Q HA 0.194 4.544 4.340 0.016 0.000 0.288 51 Q C 1.184 177.274 176.000 0.150 0.000 1.412 51 Q CA 0.426 56.315 55.803 0.145 0.000 0.991 51 Q CB -0.025 28.762 28.738 0.082 0.000 1.688 51 Q HN 0.786 nan 8.270 nan 0.000 0.554 52 G N 1.928 110.821 108.800 0.154 0.000 2.536 52 G HA2 -0.391 3.579 3.960 0.016 0.000 0.277 52 G HA3 -0.391 3.579 3.960 0.016 0.000 0.277 52 G C 0.777 175.732 174.900 0.092 0.000 1.155 52 G CA 0.280 45.438 45.100 0.096 0.000 0.960 52 G HN 0.461 nan 8.290 nan 0.000 0.544 53 K N 1.911 122.355 120.400 0.073 0.000 2.057 53 K HA -0.073 4.257 4.320 0.016 0.000 0.206 53 K C 1.495 178.181 176.600 0.143 0.000 1.050 53 K CA 2.062 58.387 56.287 0.064 0.000 0.935 53 K CB -0.254 32.272 32.500 0.043 0.000 0.715 53 K HN 0.760 nan 8.250 nan 0.000 0.439 54 K N -0.279 120.227 120.400 0.177 0.000 2.210 54 K HA 0.501 4.831 4.320 0.016 0.000 0.236 54 K C -0.061 176.742 176.600 0.338 0.000 1.016 54 K CA -0.717 55.709 56.287 0.232 0.000 0.913 54 K CB 1.515 34.092 32.500 0.129 0.000 1.141 54 K HN 0.038 nan 8.250 nan 0.000 0.462 55 G N 0.221 109.170 108.800 0.248 0.000 2.612 55 G HA2 0.588 4.558 3.960 0.016 0.000 0.298 55 G HA3 0.588 4.558 3.960 0.016 0.000 0.298 55 G C -1.567 173.235 174.900 -0.163 0.000 1.336 55 G CA -0.739 44.374 45.100 0.022 0.000 0.953 55 G HN 0.359 nan 8.290 nan 0.000 0.482 56 I N 2.156 122.589 120.570 -0.228 0.000 2.465 56 I HA 0.448 4.628 4.170 0.016 0.000 0.291 56 I C -2.145 173.811 176.117 -0.268 0.000 1.014 56 I CA -2.470 58.711 61.300 -0.199 0.000 1.093 56 I CB 2.860 40.789 38.000 -0.119 0.000 1.267 56 I HN 0.208 nan 8.210 nan 0.000 0.431 57 P HA 0.148 nan 4.420 nan 0.000 0.288 57 P C -0.829 176.355 177.300 -0.194 0.000 1.267 57 P CA -0.534 62.406 63.100 -0.267 0.000 0.815 57 P CB 1.016 32.540 31.700 -0.293 0.000 0.989 58 N N 3.560 122.155 118.700 -0.176 0.000 2.968 58 N HA 0.071 4.821 4.740 0.016 0.000 0.271 58 N C 1.288 176.745 175.510 -0.088 0.000 1.174 58 N CA -0.150 52.830 53.050 -0.117 0.000 1.096 58 N CB -0.449 37.972 38.487 -0.108 0.000 1.403 58 N HN 0.349 nan 8.380 nan 0.000 0.522 59 L N 0.583 121.762 121.223 -0.073 0.000 2.357 59 L HA -0.207 4.143 4.340 0.016 0.000 0.220 59 L C 2.065 178.962 176.870 0.045 0.000 1.123 59 L CA 1.063 55.901 54.840 -0.004 0.000 0.782 59 L CB -0.224 41.867 42.059 0.053 0.000 0.910 59 L HN 0.430 nan 8.230 nan 0.000 0.442 60 E N 0.798 121.003 120.200 0.009 0.000 2.051 60 E HA -0.164 4.196 4.350 0.016 0.000 0.189 60 E C 2.132 178.734 176.600 0.002 0.000 0.979 60 E CA 1.879 58.286 56.400 0.011 0.000 0.803 60 E CB -0.236 29.462 29.700 -0.004 0.000 0.761 60 E HN 0.458 nan 8.360 nan 0.000 0.451 61 T N -1.616 112.927 114.554 -0.020 0.000 2.849 61 T HA -0.196 4.164 4.350 0.016 0.000 0.270 61 T C 1.954 176.642 174.700 -0.019 0.000 1.066 61 T CA 1.233 63.315 62.100 -0.029 0.000 1.130 61 T CB -1.044 67.790 68.868 -0.056 0.000 0.864 61 T HN 0.399 nan 8.240 nan 0.000 0.481 62 c N 0.331 118.931 118.600 -0.001 0.000 2.994 62 c HA 0.799 5.379 4.570 0.016 0.000 0.284 62 c C 1.709 175.835 174.090 0.060 0.000 1.404 62 c CA -0.891 55.448 56.329 0.017 0.000 1.775 62 c CB -1.171 41.343 42.510 0.007 0.000 2.458 62 c HN 0.821 nan 8.230 nan 0.000 0.593 63 G N 1.172 110.007 108.800 0.059 0.000 2.366 63 G HA2 -0.319 3.651 3.960 0.016 0.000 0.299 63 G HA3 -0.319 3.651 3.960 0.016 0.000 0.299 63 G C -0.330 174.630 174.900 0.101 0.000 1.020 63 G CA 0.598 45.735 45.100 0.062 0.000 1.026 63 G HN 1.014 nan 8.290 nan 0.000 0.512 64 Y N 0.634 120.941 120.300 0.013 0.000 2.359 64 Y HA 0.482 5.039 4.550 0.013 0.000 0.334 64 Y C 0.495 176.431 175.900 0.060 0.000 1.058 64 Y CA -0.559 57.566 58.100 0.043 0.000 1.244 64 Y CB 0.910 39.382 38.460 0.020 0.000 1.187 64 Y HN 0.285 nan 8.280 nan 0.000 0.510 65 Q N 6.073 125.616 119.800 -0.429 0.000 2.398 65 Q HA 0.243 4.593 4.340 0.016 0.000 0.251 65 Q C -0.648 175.117 176.000 -0.392 0.000 0.999 65 Q CA -0.545 55.087 55.803 -0.285 0.000 0.874 65 Q CB 1.459 30.083 28.738 -0.191 0.000 1.215 65 Q HN 0.616 nan 8.270 nan 0.000 0.470 66 V N 3.896 123.747 119.914 -0.106 0.000 2.644 66 V HA -0.127 4.003 4.120 0.016 0.000 0.305 66 V C 1.770 177.866 176.094 0.003 0.000 1.053 66 V CA 0.906 63.250 62.300 0.074 0.000 1.186 66 V CB 0.526 32.435 31.823 0.144 0.000 0.895 66 V HN 0.732 nan 8.190 nan 0.000 0.490 67 R N 3.544 124.083 120.500 0.065 0.000 2.075 67 R HA 0.092 4.442 4.340 0.016 0.000 0.220 67 R C 1.584 177.899 176.300 0.025 0.000 1.118 67 R CA 1.183 57.276 56.100 -0.011 0.000 0.986 67 R CB 0.208 30.500 30.300 -0.014 0.000 0.884 67 R HN 0.749 nan 8.270 nan 0.000 0.439 68 K N -1.741 118.704 120.400 0.075 0.000 2.937 68 K HA 0.132 4.462 4.320 0.016 0.000 0.194 68 K C -0.350 176.284 176.600 0.056 0.000 1.589 68 K CA -0.035 56.280 56.287 0.046 0.000 1.303 68 K CB 0.986 33.503 32.500 0.028 0.000 1.864 68 K HN -0.014 nan 8.250 nan 0.000 0.608 69 Q N 1.826 121.676 119.800 0.084 0.000 2.465 69 Q HA 0.133 4.482 4.340 0.016 0.000 0.237 69 Q C 0.095 176.145 176.000 0.084 0.000 1.051 69 Q CA -0.171 55.675 55.803 0.071 0.000 0.874 69 Q CB 1.783 30.561 28.738 0.067 0.000 1.207 69 Q HN 0.092 nan 8.270 nan 0.000 0.508 70 Q N 1.773 121.613 119.800 0.066 0.000 2.124 70 Q HA -0.161 4.188 4.340 0.016 0.000 0.202 70 Q C 1.283 177.311 176.000 0.047 0.000 0.977 70 Q CA 2.376 58.218 55.803 0.066 0.000 0.850 70 Q CB 0.114 28.880 28.738 0.047 0.000 0.901 70 Q HN 0.698 nan 8.270 nan 0.000 0.429 71 T N 0.405 114.979 114.554 0.034 0.000 2.595 71 T HA -0.183 4.176 4.350 0.016 0.000 0.264 71 T C 1.715 176.423 174.700 0.014 0.000 1.058 71 T CA 1.752 63.865 62.100 0.021 0.000 1.166 71 T CB -0.267 68.612 68.868 0.019 0.000 0.863 71 T HN 0.365 nan 8.240 nan 0.000 0.415 72 R N 1.211 121.726 120.500 0.024 0.000 2.081 72 R HA 0.068 4.417 4.340 0.016 0.000 0.235 72 R C 2.814 179.108 176.300 -0.010 0.000 1.131 72 R CA 1.196 57.304 56.100 0.013 0.000 0.960 72 R CB -0.570 29.748 30.300 0.030 0.000 0.856 72 R HN 0.382 nan 8.270 nan 0.000 0.436 73 A N 1.232 124.065 122.820 0.022 0.000 2.125 73 A HA -0.128 4.202 4.320 0.016 0.000 0.219 73 A C 1.889 179.412 177.584 -0.101 0.000 1.156 73 A CA 1.680 53.705 52.037 -0.019 0.000 0.671 73 A CB -0.279 18.820 19.000 0.165 0.000 0.794 73 A HN 0.410 nan 8.150 nan 0.000 0.459 74 S N -0.753 114.914 115.700 -0.055 0.000 2.597 74 S HA 0.286 4.766 4.470 0.016 0.000 0.224 74 S C 0.478 175.023 174.600 -0.092 0.000 0.955 74 S CA -0.298 57.858 58.200 -0.074 0.000 0.933 74 S CB -0.272 62.907 63.200 -0.034 0.000 0.788 74 S HN 0.785 nan 8.310 nan 0.000 0.488 75 R N -0.223 120.217 120.500 -0.100 0.000 2.837 75 R HA 0.655 5.004 4.340 0.016 0.000 0.271 75 R C -1.341 174.872 176.300 -0.144 0.000 0.993 75 R CA -1.065 54.975 56.100 -0.100 0.000 0.931 75 R CB 0.794 31.064 30.300 -0.050 0.000 1.206 75 R HN 0.018 nan 8.270 nan 0.000 0.474 76 I N 1.991 122.460 120.570 -0.168 0.000 2.315 76 I HA 0.278 4.458 4.170 0.016 0.000 0.291 76 I C -0.149 175.841 176.117 -0.212 0.000 1.006 76 I CA -0.297 60.854 61.300 -0.249 0.000 1.265 76 I CB 1.292 39.081 38.000 -0.353 0.000 1.387 76 I HN 0.731 nan 8.210 nan 0.000 0.475 77 E N 4.737 124.814 120.200 -0.204 0.000 2.212 77 E HA 0.297 4.657 4.350 0.016 0.000 0.268 77 E C -1.439 175.069 176.600 -0.153 0.000 0.902 77 E CA -0.630 55.712 56.400 -0.096 0.000 0.779 77 E CB 1.744 31.451 29.700 0.012 0.000 1.172 77 E HN 0.341 nan 8.360 nan 0.000 0.409 78 W N 2.054 123.385 121.300 0.051 0.000 2.356 78 W HA 0.143 4.813 4.660 0.017 0.000 0.311 78 W C 0.495 177.088 176.519 0.124 0.000 1.328 78 W CA -0.110 57.266 57.345 0.052 0.000 1.251 78 W CB 0.563 30.024 29.460 0.003 0.000 1.280 78 W HN 0.406 nan 8.180 nan 0.000 0.524 79 E N 3.052 123.434 120.200 0.303 0.000 2.200 79 E HA 0.498 4.857 4.350 0.016 0.000 0.283 79 E C -0.650 176.103 176.600 0.254 0.000 1.015 79 E CA -0.441 56.114 56.400 0.259 0.000 0.819 79 E CB 0.924 30.756 29.700 0.220 0.000 1.081 79 E HN 0.391 nan 8.360 nan 0.000 0.397 80 A N 5.009 127.979 122.820 0.250 0.000 2.316 80 A HA 0.282 4.612 4.320 0.016 0.000 0.311 80 A C 1.006 178.717 177.584 0.212 0.000 1.339 80 A CA -0.604 51.560 52.037 0.212 0.000 0.960 80 A CB 0.414 19.507 19.000 0.155 0.000 1.152 80 A HN 0.635 nan 8.150 nan 0.000 0.547 81 V N 3.028 123.066 119.914 0.208 0.000 2.282 81 V HA -0.176 3.954 4.120 0.016 0.000 0.249 81 V C 1.136 177.404 176.094 0.291 0.000 1.057 81 V CA 1.797 64.297 62.300 0.334 0.000 1.032 81 V CB -0.541 31.441 31.823 0.264 0.000 0.645 81 V HN 0.580 nan 8.190 nan 0.000 0.447 82 V N 2.482 122.431 119.914 0.057 0.000 2.318 82 V HA 0.294 4.424 4.120 0.016 0.000 0.271 82 V C -2.305 173.829 176.094 0.067 0.000 1.030 82 V CA -1.921 60.320 62.300 -0.099 0.000 0.844 82 V CB 0.784 32.522 31.823 -0.142 0.000 1.015 82 V HN 0.325 nan 8.190 nan 0.000 0.460 83 P HA 0.088 nan 4.420 nan 0.000 0.267 83 P C 0.748 177.767 177.300 -0.469 0.000 1.200 83 P CA 0.092 63.141 63.100 -0.085 0.000 0.772 83 P CB 0.833 32.517 31.700 -0.026 0.000 0.855 84 A N 2.318 124.791 122.820 -0.580 0.000 1.933 84 A HA -0.195 4.135 4.320 0.016 0.000 0.218 84 A C 1.999 179.091 177.584 -0.819 0.000 1.175 84 A CA 1.379 52.693 52.037 -1.204 0.000 0.628 84 A CB -1.931 16.887 19.000 -0.304 0.000 0.814 84 A HN 0.757 nan 8.150 nan 0.000 0.444 85 W N 0.900 121.887 121.300 -0.523 0.000 2.342 85 W HA -0.248 4.422 4.660 0.016 0.000 0.297 85 W C 2.290 178.416 176.519 -0.657 0.000 1.213 85 W CA 2.108 59.051 57.345 -0.670 0.000 1.251 85 W CB -0.066 29.158 29.460 -0.393 0.000 1.136 85 W HN 0.470 nan 8.180 nan 0.000 0.526 86 Q N -0.810 118.869 119.800 -0.201 0.000 2.119 86 Q HA -0.172 4.178 4.340 0.016 0.000 0.201 86 Q C 1.628 177.437 176.000 -0.318 0.000 0.972 86 Q CA 1.663 57.358 55.803 -0.180 0.000 0.847 86 Q CB -0.698 28.046 28.738 0.010 0.000 0.903 86 Q HN 0.578 nan 8.270 nan 0.000 0.433 87 F N -2.672 117.097 119.950 -0.301 0.000 2.639 87 F HA 0.581 5.117 4.527 0.015 0.000 0.300 87 F C 1.071 176.764 175.800 -0.179 0.000 1.109 87 F CA -0.139 57.643 58.000 -0.362 0.000 1.335 87 F CB 0.003 38.718 39.000 -0.475 0.000 1.014 87 F HN -0.130 nan 8.300 nan 0.000 0.537 88 G N 0.010 108.628 108.800 -0.303 0.000 2.626 88 G HA2 -0.039 3.931 3.960 0.016 0.000 0.193 88 G HA3 -0.039 3.931 3.960 0.016 0.000 0.193 88 G C 1.348 175.739 174.900 -0.848 0.000 1.195 88 G CA 0.446 45.433 45.100 -0.188 0.000 0.864 88 G HN 0.523 nan 8.290 nan 0.000 0.790 89 H N 0.209 118.197 119.070 -1.804 0.000 2.518 89 H HA -0.001 4.566 4.556 0.017 0.000 0.289 89 H C 1.599 176.361 175.328 -0.944 0.000 1.051 89 H CA 1.260 56.098 56.048 -2.016 0.000 1.280 89 H CB -0.380 27.872 29.762 -2.516 0.000 1.380 89 H HN 0.305 nan 8.280 nan 0.000 0.566 90 H N 1.662 120.052 119.070 -1.133 0.000 2.372 90 H HA 0.122 4.688 4.556 0.016 0.000 0.301 90 H C 0.742 175.880 175.328 -0.316 0.000 1.065 90 H CA 0.391 56.018 56.048 -0.701 0.000 1.364 90 H CB 0.135 29.548 29.762 -0.581 0.000 1.406 90 H HN 0.318 nan 8.280 nan 0.000 0.521 91 R N 1.699 122.145 120.500 -0.090 0.000 2.638 91 R HA -0.060 4.289 4.340 0.016 0.000 0.268 91 R C 1.499 177.813 176.300 0.024 0.000 1.006 91 R CA 0.024 56.121 56.100 -0.005 0.000 1.088 91 R CB 0.728 31.047 30.300 0.031 0.000 0.950 91 R HN 0.369 nan 8.270 nan 0.000 0.419 92 Q N 1.319 121.126 119.800 0.010 0.000 2.135 92 Q HA -0.230 4.120 4.340 0.016 0.000 0.204 92 Q C 2.196 178.203 176.000 0.011 0.000 0.981 92 Q CA 2.317 58.126 55.803 0.011 0.000 0.856 92 Q CB -0.149 28.589 28.738 0.000 0.000 0.902 92 Q HN 0.929 nan 8.270 nan 0.000 0.425 93 c N -1.213 117.383 118.600 -0.006 0.000 2.413 93 c HA -0.115 4.465 4.570 0.016 0.000 0.277 93 c C 2.259 176.312 174.090 -0.060 0.000 1.265 93 c CA 0.055 56.351 56.329 -0.056 0.000 1.752 93 c CB -1.801 40.642 42.510 -0.110 0.000 1.998 93 c HN 0.626 nan 8.230 nan 0.000 0.489 94 W N 1.545 122.733 121.300 -0.187 0.000 2.388 94 W HA -0.046 4.624 4.660 0.017 0.000 0.294 94 W C 2.434 178.890 176.519 -0.106 0.000 1.212 94 W CA 1.826 59.065 57.345 -0.177 0.000 1.271 94 W CB -0.576 28.759 29.460 -0.210 0.000 1.126 94 W HN 0.421 nan 8.180 nan 0.000 0.535 95 Q N 0.329 120.227 119.800 0.162 0.000 2.124 95 Q HA -0.190 4.160 4.340 0.016 0.000 0.202 95 Q C 2.193 178.212 176.000 0.032 0.000 0.977 95 Q CA 2.133 57.996 55.803 0.101 0.000 0.850 95 Q CB -0.134 28.639 28.738 0.059 0.000 0.901 95 Q HN 0.194 nan 8.270 nan 0.000 0.429 96 K N -1.781 118.613 120.400 -0.011 0.000 2.005 96 K HA 0.086 4.415 4.320 0.016 0.000 0.206 96 K C 0.965 177.518 176.600 -0.079 0.000 1.044 96 K CA 1.192 57.456 56.287 -0.039 0.000 0.942 96 K CB 0.130 32.604 32.500 -0.044 0.000 0.727 96 K HN 0.154 nan 8.250 nan 0.000 0.439 97 G N 0.587 109.299 108.800 -0.147 0.000 4.849 97 G HA2 0.432 4.402 3.960 0.016 0.000 0.247 97 G HA3 0.432 4.402 3.960 0.016 0.000 0.247 97 G C 0.229 174.907 174.900 -0.370 0.000 1.128 97 G CA -0.092 44.890 45.100 -0.198 0.000 0.864 97 G HN 0.429 nan 8.290 nan 0.000 0.567 98 G N 1.049 109.523 108.800 -0.542 0.000 2.581 98 G HA2 -0.380 3.590 3.960 0.016 0.000 0.289 98 G HA3 -0.380 3.590 3.960 0.016 0.000 0.289 98 G C 1.283 175.337 174.900 -1.410 0.000 1.303 98 G CA 0.493 44.887 45.100 -1.176 0.000 0.931 98 G HN 0.671 nan 8.290 nan 0.000 0.555 99 R N 0.512 120.014 120.500 -1.662 0.000 2.127 99 R HA -0.145 4.205 4.340 0.016 0.000 0.238 99 R C 2.646 178.625 176.300 -0.534 0.000 1.134 99 R CA 2.080 57.504 56.100 -1.127 0.000 0.975 99 R CB -0.360 29.592 30.300 -0.579 0.000 0.865 99 R HN 0.607 nan 8.270 nan 0.000 0.447 100 K N 1.032 121.189 120.400 -0.405 0.000 1.991 100 K HA -0.218 4.112 4.320 0.016 0.000 0.212 100 K C 1.672 178.144 176.600 -0.212 0.000 1.049 100 K CA 1.865 58.023 56.287 -0.215 0.000 0.932 100 K CB -0.723 31.677 32.500 -0.167 0.000 0.717 100 K HN 0.169 nan 8.250 nan 0.000 0.441 101 N N 1.073 119.610 118.700 -0.272 0.000 2.069 101 N HA -0.154 4.596 4.740 0.016 0.000 0.191 101 N C 2.004 177.373 175.510 -0.235 0.000 1.031 101 N CA 1.797 54.718 53.050 -0.215 0.000 0.852 101 N CB -0.589 37.769 38.487 -0.216 0.000 1.018 101 N HN 0.334 nan 8.380 nan 0.000 0.423 102 c N 0.007 118.358 118.600 -0.415 0.000 2.413 102 c HA -0.037 4.543 4.570 0.016 0.000 0.276 102 c C 2.269 176.206 174.090 -0.255 0.000 1.236 102 c CA 0.753 56.761 56.329 -0.535 0.000 1.735 102 c CB -1.318 40.403 42.510 -1.315 0.000 2.031 102 c HN 0.499 nan 8.230 nan 0.000 0.474 103 S N 0.211 115.834 115.700 -0.129 0.000 3.593 103 S HA 0.089 4.569 4.470 0.016 0.000 0.224 103 S C 0.826 175.481 174.600 0.092 0.000 1.333 103 S CA 0.516 58.843 58.200 0.210 0.000 1.164 103 S CB -0.650 62.701 63.200 0.252 0.000 1.281 103 S HN 0.752 nan 8.310 nan 0.000 0.457 104 K N 0.635 121.068 120.400 0.055 0.000 2.256 104 K HA 0.083 4.413 4.320 0.016 0.000 0.130 104 K C 0.572 177.185 176.600 0.023 0.000 2.157 104 K CA 0.442 56.748 56.287 0.031 0.000 1.240 104 K CB -0.671 31.828 32.500 -0.003 0.000 2.378 104 K HN 0.434 nan 8.250 nan 0.000 0.491 105 N N 0.394 119.096 118.700 0.002 0.000 2.294 105 N HA 0.023 4.773 4.740 0.016 0.000 0.186 105 N C -0.692 174.833 175.510 0.024 0.000 1.107 105 N CA -0.054 52.998 53.050 0.004 0.000 0.884 105 N CB 0.814 39.288 38.487 -0.022 0.000 1.030 105 N HN 0.052 nan 8.380 nan 0.000 0.482 106 D N 0.780 121.208 120.400 0.046 0.000 2.427 106 D HA 0.069 4.719 4.640 0.016 0.000 0.226 106 D C 0.427 176.818 176.300 0.152 0.000 1.076 106 D CA -0.188 53.867 54.000 0.092 0.000 0.849 106 D CB 1.528 42.385 40.800 0.094 0.000 1.052 106 D HN -0.084 nan 8.370 nan 0.000 0.515 107 Q N 2.773 122.638 119.800 0.108 0.000 2.119 107 Q HA -0.166 4.184 4.340 0.016 0.000 0.201 107 Q C 1.664 177.723 176.000 0.099 0.000 0.972 107 Q CA 1.596 57.458 55.803 0.098 0.000 0.847 107 Q CB -0.003 28.777 28.738 0.071 0.000 0.903 107 Q HN 0.626 nan 8.270 nan 0.000 0.433 108 Q N -1.149 118.713 119.800 0.102 0.000 2.046 108 Q HA -0.165 4.185 4.340 0.016 0.000 0.200 108 Q C 1.953 177.945 176.000 -0.014 0.000 0.975 108 Q CA 1.491 57.335 55.803 0.069 0.000 0.836 108 Q CB -0.324 28.466 28.738 0.086 0.000 0.896 108 Q HN 0.505 nan 8.270 nan 0.000 0.428 109 F N 1.386 121.305 119.950 -0.051 0.000 2.120 109 F HA -0.233 4.304 4.527 0.017 0.000 0.300 109 F C 2.236 178.006 175.800 -0.050 0.000 1.095 109 F CA 1.726 59.703 58.000 -0.039 0.000 1.249 109 F CB -0.050 39.008 39.000 0.095 0.000 0.995 109 F HN -0.002 nan 8.300 nan 0.000 0.480 110 R N 0.204 120.784 120.500 0.134 0.000 2.105 110 R HA -0.169 4.181 4.340 0.016 0.000 0.239 110 R C 2.256 178.500 176.300 -0.093 0.000 1.135 110 R CA 1.854 57.982 56.100 0.048 0.000 0.967 110 R CB -0.673 29.699 30.300 0.120 0.000 0.861 110 R HN 0.390 nan 8.270 nan 0.000 0.442 111 L N 0.053 121.218 121.223 -0.097 0.000 2.027 111 L HA -0.166 4.183 4.340 0.016 0.000 0.206 111 L C 2.579 179.279 176.870 -0.283 0.000 1.074 111 L CA 1.332 56.128 54.840 -0.073 0.000 0.745 111 L CB -0.327 41.782 42.059 0.083 0.000 0.898 111 L HN 0.210 nan 8.230 nan 0.000 0.433 112 M N -0.141 119.028 119.600 -0.719 0.000 2.080 112 M HA -0.236 4.254 4.480 0.016 0.000 0.260 112 M C 2.192 178.092 176.300 -0.666 0.000 1.068 112 M CA 2.117 56.732 55.300 -1.141 0.000 1.109 112 M CB -0.513 30.932 32.600 -1.924 0.000 1.342 112 M HN 0.307 nan 8.290 nan 0.000 0.405 113 E N 0.381 120.243 120.200 -0.562 0.000 2.338 113 E HA -0.069 4.291 4.350 0.016 0.000 0.197 113 E C 1.414 177.975 176.600 -0.065 0.000 1.007 113 E CA 1.142 57.370 56.400 -0.286 0.000 0.849 113 E CB -0.187 29.232 29.700 -0.468 0.000 0.774 113 E HN 0.480 nan 8.360 nan 0.000 0.506 114 A N 0.995 123.793 122.820 -0.037 0.000 2.348 114 A HA 0.026 4.356 4.320 0.016 0.000 0.224 114 A C 0.535 178.153 177.584 0.056 0.000 1.227 114 A CA -0.283 51.801 52.037 0.078 0.000 0.885 114 A CB 0.174 19.208 19.000 0.056 0.000 0.933 114 A HN 0.136 nan 8.150 nan 0.000 0.506 115 D N 0.758 121.192 120.400 0.056 0.000 2.346 115 D HA 0.169 4.819 4.640 0.016 0.000 0.260 115 D C 0.969 177.322 176.300 0.088 0.000 1.252 115 D CA 0.029 54.108 54.000 0.131 0.000 0.895 115 D CB 0.674 41.644 40.800 0.283 0.000 1.097 115 D HN 0.291 nan 8.370 nan 0.000 0.489 116 L N 3.929 125.131 121.223 -0.036 0.000 2.265 116 L HA -0.181 4.169 4.340 0.016 0.000 0.215 116 L C 2.127 178.929 176.870 -0.112 0.000 1.117 116 L CA 0.732 55.497 54.840 -0.125 0.000 0.782 116 L CB -0.352 41.562 42.059 -0.242 0.000 0.914 116 L HN 0.530 nan 8.230 nan 0.000 0.441 117 H N -1.022 118.042 119.070 -0.008 0.000 2.521 117 H HA -0.083 4.482 4.556 0.016 0.000 0.286 117 H C 1.551 176.909 175.328 0.049 0.000 1.034 117 H CA 1.099 57.106 56.048 -0.068 0.000 1.278 117 H CB -0.039 29.523 29.762 -0.335 0.000 1.386 117 H HN 0.346 nan 8.280 nan 0.000 0.567 118 N N -0.038 118.795 118.700 0.222 0.000 2.236 118 N HA 0.005 4.754 4.740 0.016 0.000 0.196 118 N C -0.713 174.884 175.510 0.144 0.000 1.114 118 N CA 0.001 53.169 53.050 0.197 0.000 0.859 118 N CB 0.312 38.936 38.487 0.228 0.000 0.982 118 N HN -0.058 nan 8.380 nan 0.000 0.493 119 L N 1.038 122.340 121.223 0.131 0.000 2.296 119 L HA 0.493 4.843 4.340 0.016 0.000 0.286 119 L C 0.038 177.043 176.870 0.226 0.000 1.023 119 L CA -0.391 54.554 54.840 0.175 0.000 0.812 119 L CB 1.201 43.327 42.059 0.111 0.000 1.223 119 L HN 0.158 nan 8.230 nan 0.000 0.421 120 T N 1.480 116.154 114.554 0.200 0.000 2.896 120 T HA 0.746 5.106 4.350 0.016 0.000 0.297 120 T C -3.029 171.633 174.700 -0.062 0.000 1.108 120 T CA -2.068 60.052 62.100 0.033 0.000 1.004 120 T CB 2.410 70.876 68.868 -0.671 0.000 1.159 120 T HN 0.305 nan 8.240 nan 0.000 0.499 121 P HA 0.580 nan 4.420 nan 0.000 0.297 121 P C -1.146 175.937 177.300 -0.360 0.000 1.331 121 P CA -0.304 62.294 63.100 -0.838 0.000 0.803 121 P CB 1.069 32.130 31.700 -1.065 0.000 0.929 122 A N 4.570 127.229 122.820 -0.270 0.000 2.479 122 A HA 0.633 4.963 4.320 0.016 0.000 0.296 122 A C -0.173 177.331 177.584 -0.134 0.000 1.121 122 A CA -1.089 50.911 52.037 -0.061 0.000 0.743 122 A CB 0.965 20.091 19.000 0.210 0.000 1.323 122 A HN 0.456 nan 8.150 nan 0.000 0.415 123 I N 2.020 122.515 120.570 -0.124 0.000 2.598 123 I HA 0.068 4.248 4.170 0.016 0.000 0.284 123 I C 1.831 177.870 176.117 -0.130 0.000 1.140 123 I CA 0.525 61.690 61.300 -0.224 0.000 1.420 123 I CB 0.986 38.739 38.000 -0.413 0.000 1.387 123 I HN 0.936 nan 8.210 nan 0.000 0.553 124 G N 4.735 113.466 108.800 -0.114 0.000 2.547 124 G HA2 -0.320 3.650 3.960 0.016 0.000 0.221 124 G HA3 -0.320 3.650 3.960 0.016 0.000 0.221 124 G C 1.395 176.289 174.900 -0.010 0.000 1.140 124 G CA 1.017 46.090 45.100 -0.045 0.000 0.760 124 G HN 0.802 nan 8.290 nan 0.000 0.583 125 E N -0.274 119.924 120.200 -0.003 0.000 2.106 125 E HA -0.081 4.279 4.350 0.016 0.000 0.192 125 E C 2.660 179.288 176.600 0.047 0.000 0.984 125 E CA 0.980 57.426 56.400 0.076 0.000 0.806 125 E CB -0.059 29.756 29.700 0.191 0.000 0.750 125 E HN 0.292 nan 8.360 nan 0.000 0.458 126 V N 1.622 121.499 119.914 -0.061 0.000 2.358 126 V HA -0.245 3.885 4.120 0.016 0.000 0.246 126 V C 2.300 178.343 176.094 -0.085 0.000 1.047 126 V CA 1.925 64.117 62.300 -0.180 0.000 1.035 126 V CB -0.804 30.886 31.823 -0.222 0.000 0.658 126 V HN 0.355 nan 8.190 nan 0.000 0.452 127 N N 1.110 119.807 118.700 -0.005 0.000 2.104 127 N HA -0.125 4.625 4.740 0.016 0.000 0.190 127 N C 1.833 177.342 175.510 -0.002 0.000 1.024 127 N CA 1.854 54.927 53.050 0.038 0.000 0.853 127 N CB -0.570 37.959 38.487 0.070 0.000 1.008 127 N HN 0.403 nan 8.380 nan 0.000 0.424 128 G N -0.434 108.373 108.800 0.011 0.000 2.408 128 G HA2 -0.185 3.785 3.960 0.016 0.000 0.217 128 G HA3 -0.185 3.785 3.960 0.016 0.000 0.217 128 G C 1.196 176.097 174.900 0.003 0.000 1.150 128 G CA 0.757 45.863 45.100 0.010 0.000 0.776 128 G HN 0.298 nan 8.290 nan 0.000 0.542 129 D N -0.139 120.299 120.400 0.064 0.000 2.183 129 D HA -0.036 4.614 4.640 0.016 0.000 0.203 129 D C 2.406 178.634 176.300 -0.121 0.000 0.969 129 D CA 0.224 54.315 54.000 0.152 0.000 0.842 129 D CB -0.128 40.870 40.800 0.329 0.000 0.957 129 D HN 0.150 nan 8.370 nan 0.000 0.484 130 R N 1.030 121.410 120.500 -0.200 0.000 2.115 130 R HA -0.099 4.251 4.340 0.016 0.000 0.230 130 R C 0.731 176.612 176.300 -0.698 0.000 1.111 130 R CA 0.769 56.666 56.100 -0.339 0.000 0.976 130 R CB 0.018 30.191 30.300 -0.212 0.000 0.870 130 R HN 0.016 nan 8.270 nan 0.000 0.445 131 S N -0.067 115.299 115.700 -0.557 0.000 4.054 131 S HA -0.306 4.174 4.470 0.016 0.000 0.618 131 S C 0.506 174.792 174.600 -0.523 0.000 2.026 131 S CA 1.808 59.639 58.200 -0.615 0.000 4.205 131 S CB -1.186 61.394 63.200 -1.034 0.000 0.233 131 S HN 0.767 nan 8.310 nan 0.000 0.612 132 N N 1.646 119.969 118.700 -0.628 0.000 2.328 132 N HA 0.381 5.131 4.740 0.016 0.000 0.247 132 N C -0.779 174.608 175.510 -0.205 0.000 1.165 132 N CA -0.244 52.566 53.050 -0.400 0.000 0.873 132 N CB -0.221 37.892 38.487 -0.623 0.000 1.125 132 N HN 0.283 nan 8.380 nan 0.000 0.513 133 F N 0.833 120.628 119.950 -0.259 0.000 2.389 133 F HA 0.357 4.891 4.527 0.013 0.000 0.337 133 F C 1.123 176.760 175.800 -0.271 0.000 1.112 133 F CA -1.776 56.080 58.000 -0.241 0.000 1.192 133 F CB 0.055 38.922 39.000 -0.222 0.000 1.185 133 F HN -0.015 nan 8.300 nan 0.000 0.552 134 N N 0.605 119.320 118.700 0.024 0.000 2.467 134 N HA 0.293 5.043 4.740 0.016 0.000 0.262 134 N C -0.874 174.569 175.510 -0.113 0.000 1.234 134 N CA -0.518 52.502 53.050 -0.050 0.000 0.952 134 N CB 0.631 39.135 38.487 0.028 0.000 1.158 134 N HN 0.279 nan 8.380 nan 0.000 0.463 135 F N 0.088 120.113 119.950 0.125 0.000 2.370 135 F HA 0.431 4.971 4.527 0.021 0.000 0.324 135 F C 1.048 176.902 175.800 0.091 0.000 1.116 135 F CA 0.067 58.179 58.000 0.186 0.000 1.123 135 F CB 1.506 40.671 39.000 0.275 0.000 1.238 135 F HN 0.294 nan 8.300 nan 0.000 0.536 136 S N 0.242 116.219 115.700 0.463 0.000 2.655 136 S HA 0.364 4.844 4.470 0.016 0.000 0.266 136 S C -1.847 173.035 174.600 0.469 0.000 1.149 136 S CA -0.743 57.648 58.200 0.318 0.000 0.818 136 S CB 1.746 65.156 63.200 0.349 0.000 1.130 136 S HN 0.680 nan 8.310 nan 0.000 0.476 137 Q N 0.069 120.122 119.800 0.421 0.000 2.421 137 Q HA 0.714 5.064 4.340 0.016 0.000 0.280 137 Q C -1.884 174.375 176.000 0.432 0.000 1.085 137 Q CA -0.688 55.310 55.803 0.326 0.000 0.807 137 Q CB 1.888 30.862 28.738 0.392 0.000 1.405 137 Q HN 0.782 nan 8.270 nan 0.000 0.419 138 W N 1.056 122.433 121.300 0.129 0.000 2.804 138 W HA 0.501 5.201 4.660 0.066 0.000 0.420 138 W C -2.215 174.347 176.519 0.072 0.000 1.049 138 W CA -0.781 56.613 57.345 0.082 0.000 1.133 138 W CB -0.059 29.434 29.460 0.055 0.000 1.478 138 W HN 0.711 nan 8.180 nan 0.000 0.581 139 N N 0.991 119.878 118.700 0.312 0.000 2.328 139 N HA 0.754 5.504 4.740 0.016 0.000 0.299 139 N C -0.048 175.641 175.510 0.297 0.000 1.179 139 N CA -0.091 53.054 53.050 0.158 0.000 0.793 139 N CB 1.719 40.277 38.487 0.118 0.000 1.366 139 N HN 1.618 nan 8.380 nan 0.000 0.493 140 G N -1.257 107.639 108.800 0.160 0.000 2.758 140 G HA2 -0.123 3.847 3.960 0.016 0.000 0.686 140 G HA3 -0.123 3.847 3.960 0.016 0.000 0.686 140 G C -0.964 174.078 174.900 0.237 0.000 1.389 140 G CA -0.606 44.599 45.100 0.174 0.000 0.845 140 G HN 0.724 nan 8.290 nan 0.000 0.572 141 V N 1.355 121.367 119.914 0.163 0.000 2.341 141 V HA 0.327 4.457 4.120 0.016 0.000 0.248 141 V C 0.656 176.864 176.094 0.190 0.000 1.107 141 V CA 1.145 63.544 62.300 0.165 0.000 1.069 141 V CB 0.985 32.859 31.823 0.084 0.000 1.177 141 V HN 0.736 nan 8.190 nan 0.000 0.492 142 D N 3.593 124.189 120.400 0.327 0.000 3.008 142 D HA 0.529 5.179 4.640 0.016 0.000 0.312 142 D C 0.339 176.729 176.300 0.151 0.000 1.361 142 D CA 0.521 54.614 54.000 0.155 0.000 0.858 142 D CB 0.295 41.061 40.800 -0.057 0.000 1.098 142 D HN 0.685 nan 8.370 nan 0.000 0.482 143 G N -0.920 107.976 108.800 0.159 0.000 2.336 143 G HA2 0.231 4.201 3.960 0.016 0.000 0.300 143 G HA3 0.231 4.201 3.960 0.016 0.000 0.300 143 G C -1.646 173.310 174.900 0.094 0.000 1.375 143 G CA -0.497 44.679 45.100 0.127 0.000 0.885 143 G HN 0.170 nan 8.290 nan 0.000 0.599 144 V N 0.003 119.950 119.914 0.055 0.000 2.732 144 V HA 0.753 4.883 4.120 0.016 0.000 0.297 144 V C 0.689 176.694 176.094 -0.149 0.000 1.060 144 V CA 0.776 63.050 62.300 -0.043 0.000 1.038 144 V CB 1.369 33.176 31.823 -0.027 0.000 1.003 144 V HN 1.298 nan 8.190 nan 0.000 0.481 145 S N 3.773 119.319 115.700 -0.255 0.000 2.801 145 S HA 0.686 5.166 4.470 0.016 0.000 0.312 145 S C -1.204 173.040 174.600 -0.593 0.000 1.112 145 S CA -0.422 57.642 58.200 -0.227 0.000 0.943 145 S CB 1.283 64.444 63.200 -0.065 0.000 1.269 145 S HN 0.658 nan 8.310 nan 0.000 0.558 146 Y N 1.095 121.322 120.300 -0.120 0.000 2.555 146 Y HA 0.445 5.001 4.550 0.010 0.000 0.317 146 Y C 1.038 176.771 175.900 -0.278 0.000 0.928 146 Y CA -0.051 57.878 58.100 -0.286 0.000 1.116 146 Y CB 0.560 38.777 38.460 -0.406 0.000 1.169 146 Y HN 1.008 nan 8.280 nan 0.000 0.627 147 G N 1.049 109.792 108.800 -0.095 0.000 2.565 147 G HA2 -0.355 3.615 3.960 0.016 0.000 0.295 147 G HA3 -0.355 3.615 3.960 0.016 0.000 0.295 147 G C 1.411 176.304 174.900 -0.012 0.000 1.165 147 G CA 0.406 45.470 45.100 -0.061 0.000 0.977 147 G HN 0.309 nan 8.290 nan 0.000 0.546 148 R N -0.001 120.505 120.500 0.010 0.000 2.189 148 R HA 0.045 4.395 4.340 0.016 0.000 0.218 148 R C 1.535 177.862 176.300 0.044 0.000 1.074 148 R CA 0.923 57.037 56.100 0.024 0.000 0.991 148 R CB -1.323 28.995 30.300 0.029 0.000 0.883 148 R HN 0.510 nan 8.270 nan 0.000 0.457 149 c N 2.707 121.359 118.600 0.087 0.000 2.540 149 c HA 0.131 4.711 4.570 0.016 0.000 0.377 149 c C 0.647 174.798 174.090 0.102 0.000 1.274 149 c CA -0.499 55.899 56.329 0.116 0.000 1.718 149 c CB -0.749 41.892 42.510 0.220 0.000 2.391 149 c HN 0.377 nan 8.230 nan 0.000 0.565 150 E N 4.339 124.565 120.200 0.044 0.000 2.452 150 E HA 0.072 4.432 4.350 0.016 0.000 0.293 150 E C -0.109 176.500 176.600 0.015 0.000 1.535 150 E CA -0.019 56.392 56.400 0.018 0.000 1.816 150 E CB 0.121 29.802 29.700 -0.031 0.000 1.494 150 E HN 0.705 nan 8.360 nan 0.000 0.464 151 M N 1.424 121.083 119.600 0.098 0.000 2.180 151 M HA 0.152 4.642 4.480 0.016 0.000 0.350 151 M C -0.781 175.623 176.300 0.173 0.000 1.125 151 M CA -0.096 55.254 55.300 0.085 0.000 1.031 151 M CB 0.948 33.557 32.600 0.015 0.000 1.623 151 M HN -0.073 nan 8.290 nan 0.000 0.451 152 Q N 3.518 123.372 119.800 0.090 0.000 2.307 152 Q HA 0.607 4.956 4.340 0.016 0.000 0.262 152 Q C -1.618 174.509 176.000 0.211 0.000 0.961 152 Q CA -0.701 55.187 55.803 0.142 0.000 0.882 152 Q CB 2.095 30.889 28.738 0.092 0.000 1.264 152 Q HN 0.642 nan 8.270 nan 0.000 0.446 153 V N 3.845 123.839 119.914 0.133 0.000 2.409 153 V HA 0.273 4.403 4.120 0.016 0.000 0.291 153 V C -0.369 175.612 176.094 -0.188 0.000 1.020 153 V CA -0.823 61.456 62.300 -0.036 0.000 0.848 153 V CB 1.738 33.415 31.823 -0.243 0.000 0.990 153 V HN 0.655 nan 8.190 nan 0.000 0.430 154 N N 4.189 122.796 118.700 -0.155 0.000 2.707 154 N HA 0.308 5.058 4.740 0.016 0.000 0.235 154 N C 0.642 175.960 175.510 -0.321 0.000 1.028 154 N CA -0.347 52.584 53.050 -0.199 0.000 0.906 154 N CB 0.667 39.021 38.487 -0.223 0.000 1.131 154 N HN 0.482 nan 8.380 nan 0.000 0.509 155 F N 1.853 121.790 119.950 -0.021 0.000 2.126 155 F HA -0.138 4.402 4.527 0.022 0.000 0.299 155 F C 2.320 177.981 175.800 -0.232 0.000 1.096 155 F CA 1.072 59.035 58.000 -0.062 0.000 1.255 155 F CB 0.118 39.153 39.000 0.058 0.000 0.997 155 F HN 0.351 nan 8.300 nan 0.000 0.479 156 K N 0.322 120.723 120.400 0.001 0.000 1.991 156 K HA -0.193 4.137 4.320 0.016 0.000 0.212 156 K C 1.821 178.302 176.600 -0.200 0.000 1.049 156 K CA 1.717 57.955 56.287 -0.082 0.000 0.932 156 K CB -0.505 31.957 32.500 -0.063 0.000 0.717 156 K HN 0.363 nan 8.250 nan 0.000 0.441 157 Q N 0.374 120.021 119.800 -0.254 0.000 2.415 157 Q HA 0.051 4.401 4.340 0.016 0.000 0.206 157 Q C -0.694 175.057 176.000 -0.415 0.000 0.946 157 Q CA -0.040 55.589 55.803 -0.289 0.000 0.951 157 Q CB 0.171 28.740 28.738 -0.282 0.000 1.026 157 Q HN 0.175 nan 8.270 nan 0.000 0.510 158 R N 1.384 121.473 120.500 -0.686 0.000 3.205 158 R HA -0.206 4.144 4.340 0.016 0.000 0.249 158 R C -0.934 174.898 176.300 -0.781 0.000 0.937 158 R CA 0.906 56.197 56.100 -1.349 0.000 0.641 158 R CB -1.958 27.775 30.300 -0.945 0.000 1.114 158 R HN 0.289 nan 8.270 nan 0.000 0.451 159 K N -1.710 118.402 120.400 -0.481 0.000 2.502 159 K HA 0.715 5.045 4.320 0.016 0.000 0.257 159 K C -1.048 175.632 176.600 0.134 0.000 0.938 159 K CA -1.091 55.138 56.287 -0.096 0.000 0.819 159 K CB 2.620 35.059 32.500 -0.101 0.000 1.333 159 K HN 0.005 nan 8.250 nan 0.000 0.434 160 V N 2.395 122.473 119.914 0.273 0.000 2.686 160 V HA 0.549 4.679 4.120 0.016 0.000 0.306 160 V C -1.442 174.930 176.094 0.464 0.000 1.065 160 V CA -0.832 61.677 62.300 0.348 0.000 0.894 160 V CB 1.791 33.725 31.823 0.186 0.000 1.004 160 V HN 0.992 nan 8.190 nan 0.000 0.424 161 M N 10.262 130.027 119.600 0.274 0.000 2.066 161 M HA 0.622 5.111 4.480 0.016 0.000 0.340 161 M C -2.700 173.628 176.300 0.046 0.000 1.053 161 M CA -1.789 53.534 55.300 0.038 0.000 0.983 161 M CB 1.996 34.198 32.600 -0.663 0.000 1.520 161 M HN 0.616 nan 8.290 nan 0.000 0.428 162 P HA 0.530 nan 4.420 nan 0.000 0.281 162 P C -2.933 174.252 177.300 -0.192 0.000 1.264 162 P CA -1.771 61.322 63.100 -0.012 0.000 0.824 162 P CB 0.175 31.884 31.700 0.014 0.000 1.092 163 P HA 0.079 nan 4.420 nan 0.000 0.271 163 P C 0.594 177.651 177.300 -0.405 0.000 1.218 163 P CA 0.229 63.194 63.100 -0.224 0.000 0.780 163 P CB 0.135 31.752 31.700 -0.139 0.000 0.901 164 D N 2.088 122.241 120.400 -0.411 0.000 2.190 164 D HA -0.199 4.451 4.640 0.016 0.000 0.200 164 D C 1.804 177.764 176.300 -0.567 0.000 0.992 164 D CA 1.338 54.970 54.000 -0.612 0.000 0.854 164 D CB -0.239 40.388 40.800 -0.288 0.000 0.936 164 D HN 0.536 nan 8.370 nan 0.000 0.462 165 R N 0.790 121.078 120.500 -0.353 0.000 2.200 165 R HA -0.017 4.333 4.340 0.016 0.000 0.234 165 R C 1.737 177.787 176.300 -0.416 0.000 1.127 165 R CA 1.639 57.566 56.100 -0.289 0.000 0.989 165 R CB -0.221 29.958 30.300 -0.202 0.000 0.869 165 R HN 0.105 nan 8.270 nan 0.000 0.459 166 A N 0.676 123.141 122.820 -0.591 0.000 2.252 166 A HA 0.227 4.557 4.320 0.016 0.000 0.213 166 A C 1.810 179.025 177.584 -0.615 0.000 1.188 166 A CA -0.319 51.229 52.037 -0.815 0.000 0.863 166 A CB 0.044 18.345 19.000 -1.165 0.000 0.893 166 A HN 0.252 nan 8.150 nan 0.000 0.495 167 R N -0.103 119.910 120.500 -0.811 0.000 2.083 167 R HA -0.129 4.221 4.340 0.016 0.000 0.237 167 R C 2.341 178.427 176.300 -0.358 0.000 1.137 167 R CA 1.496 57.004 56.100 -0.987 0.000 0.951 167 R CB -0.569 28.525 30.300 -2.010 0.000 0.851 167 R HN 0.484 nan 8.270 nan 0.000 0.434 168 G N -0.054 108.601 108.800 -0.242 0.000 2.459 168 G HA2 -0.326 3.644 3.960 0.016 0.000 0.217 168 G HA3 -0.326 3.644 3.960 0.016 0.000 0.217 168 G C 1.448 176.428 174.900 0.135 0.000 1.183 168 G CA 1.023 46.173 45.100 0.084 0.000 0.776 168 G HN 0.369 nan 8.290 nan 0.000 0.552 169 S N -0.067 115.705 115.700 0.120 0.000 2.383 169 S HA -0.006 4.474 4.470 0.016 0.000 0.227 169 S C 2.405 177.192 174.600 0.311 0.000 1.026 169 S CA 0.893 59.239 58.200 0.242 0.000 0.981 169 S CB -0.265 63.169 63.200 0.391 0.000 0.818 169 S HN 0.367 nan 8.310 nan 0.000 0.472 170 I N 1.464 122.215 120.570 0.302 0.000 2.142 170 I HA -0.187 3.993 4.170 0.016 0.000 0.240 170 I C 2.844 179.218 176.117 0.429 0.000 1.078 170 I CA 1.187 62.708 61.300 0.368 0.000 1.343 170 I CB -0.653 37.413 38.000 0.110 0.000 1.046 170 I HN 0.403 nan 8.210 nan 0.000 0.405 171 A N 0.909 123.947 122.820 0.363 0.000 1.865 171 A HA -0.260 4.069 4.320 0.016 0.000 0.217 171 A C 2.339 180.051 177.584 0.213 0.000 1.191 171 A CA 1.883 54.106 52.037 0.310 0.000 0.623 171 A CB -0.748 18.455 19.000 0.339 0.000 0.826 171 A HN 0.325 nan 8.150 nan 0.000 0.444 172 R N -1.019 119.595 120.500 0.189 0.000 2.159 172 R HA -0.081 4.269 4.340 0.016 0.000 0.237 172 R C 2.098 178.479 176.300 0.136 0.000 1.131 172 R CA 1.728 57.900 56.100 0.119 0.000 0.982 172 R CB -0.518 29.884 30.300 0.170 0.000 0.868 172 R HN 0.585 nan 8.270 nan 0.000 0.453 173 T N -0.508 114.187 114.554 0.234 0.000 2.896 173 T HA -0.067 4.293 4.350 0.016 0.000 0.263 173 T C 1.218 176.074 174.700 0.260 0.000 1.050 173 T CA 0.931 63.191 62.100 0.266 0.000 1.140 173 T CB -0.212 68.812 68.868 0.260 0.000 0.877 173 T HN 0.201 nan 8.240 nan 0.000 0.457 174 Y N 1.052 121.464 120.300 0.187 0.000 2.163 174 Y HA -0.034 4.528 4.550 0.019 0.000 0.288 174 Y C 2.158 178.041 175.900 -0.027 0.000 1.136 174 Y CA 0.604 58.806 58.100 0.170 0.000 1.147 174 Y CB -0.461 38.115 38.460 0.194 0.000 0.987 174 Y HN 0.056 nan 8.280 nan 0.000 0.509 175 L N -0.983 120.206 121.223 -0.057 0.000 1.990 175 L HA -0.286 4.064 4.340 0.016 0.000 0.213 175 L C 2.264 178.856 176.870 -0.463 0.000 1.072 175 L CA 1.866 56.381 54.840 -0.542 0.000 0.755 175 L CB -1.784 39.477 42.059 -1.330 0.000 0.889 175 L HN 0.347 nan 8.230 nan 0.000 0.432 176 Y N -0.617 119.497 120.300 -0.309 0.000 2.097 176 Y HA -0.294 4.266 4.550 0.015 0.000 0.282 176 Y C 2.570 178.490 175.900 0.033 0.000 1.152 176 Y CA 1.754 59.877 58.100 0.038 0.000 1.136 176 Y CB -0.211 38.295 38.460 0.077 0.000 0.975 176 Y HN 0.071 nan 8.280 nan 0.000 0.498 177 M N -0.282 119.243 119.600 -0.125 0.000 2.108 177 M HA -0.224 4.266 4.480 0.016 0.000 0.261 177 M C 2.575 178.732 176.300 -0.238 0.000 1.066 177 M CA 1.896 57.150 55.300 -0.077 0.000 1.107 177 M CB -1.668 31.082 32.600 0.250 0.000 1.356 177 M HN 0.436 nan 8.290 nan 0.000 0.406 178 S N -0.112 115.292 115.700 -0.494 0.000 2.359 178 S HA -0.230 4.250 4.470 0.016 0.000 0.224 178 S C 1.970 176.252 174.600 -0.530 0.000 1.035 178 S CA 1.892 59.516 58.200 -0.961 0.000 1.018 178 S CB -0.126 62.721 63.200 -0.589 0.000 0.876 178 S HN 0.619 nan 8.310 nan 0.000 0.448 179 Q N 0.013 119.641 119.800 -0.288 0.000 2.062 179 Q HA -0.112 4.238 4.340 0.016 0.000 0.196 179 Q C 2.113 177.965 176.000 -0.247 0.000 0.967 179 Q CA 1.697 57.406 55.803 -0.156 0.000 0.832 179 Q CB -0.341 28.440 28.738 0.072 0.000 0.899 179 Q HN 0.588 nan 8.270 nan 0.000 0.442 180 E N -0.322 119.608 120.200 -0.450 0.000 2.118 180 E HA -0.195 4.165 4.350 0.016 0.000 0.195 180 E C 0.584 176.754 176.600 -0.717 0.000 0.992 180 E CA 1.573 57.560 56.400 -0.688 0.000 0.804 180 E CB -0.132 28.819 29.700 -1.248 0.000 0.741 180 E HN 0.587 nan 8.360 nan 0.000 0.458 181 Y N -1.251 118.931 120.300 -0.197 0.000 2.531 181 Y HA 0.361 4.920 4.550 0.015 0.000 0.249 181 Y C 1.095 177.008 175.900 0.022 0.000 1.168 181 Y CA -0.061 58.004 58.100 -0.058 0.000 1.226 181 Y CB 1.068 39.522 38.460 -0.010 0.000 1.177 181 Y HN 0.138 nan 8.280 nan 0.000 0.527 182 G N 1.671 110.484 108.800 0.022 0.000 2.295 182 G HA2 -0.324 3.646 3.960 0.016 0.000 0.287 182 G HA3 -0.324 3.646 3.960 0.016 0.000 0.287 182 G C -0.392 174.576 174.900 0.114 0.000 1.055 182 G CA 0.442 45.556 45.100 0.024 0.000 0.922 182 G HN 0.445 nan 8.290 nan 0.000 0.503 183 F N -1.379 118.606 119.950 0.057 0.000 2.518 183 F HA 0.777 5.313 4.527 0.015 0.000 0.323 183 F C -0.120 175.725 175.800 0.074 0.000 1.129 183 F CA -1.853 56.188 58.000 0.068 0.000 0.920 183 F CB 1.261 40.316 39.000 0.091 0.000 1.160 183 F HN 0.160 nan 8.300 nan 0.000 0.440 184 Q N 3.542 123.422 119.800 0.133 0.000 2.368 184 Q HA 0.511 4.861 4.340 0.016 0.000 0.237 184 Q C -0.627 175.493 176.000 0.199 0.000 0.987 184 Q CA -0.717 55.125 55.803 0.064 0.000 0.896 184 Q CB 1.817 30.593 28.738 0.063 0.000 1.241 184 Q HN 0.777 nan 8.270 nan 0.000 0.485 185 L N 0.614 121.914 121.223 0.128 0.000 2.375 185 L HA 0.331 4.681 4.340 0.016 0.000 0.268 185 L C 0.654 177.601 176.870 0.129 0.000 1.058 185 L CA -0.717 54.239 54.840 0.192 0.000 0.803 185 L CB 1.282 43.429 42.059 0.148 0.000 1.212 185 L HN 0.711 nan 8.230 nan 0.000 0.451 186 S N 0.267 116.044 115.700 0.128 0.000 2.587 186 S HA 0.035 4.515 4.470 0.016 0.000 0.260 186 S C 0.948 175.576 174.600 0.048 0.000 1.353 186 S CA -0.254 57.996 58.200 0.084 0.000 0.995 186 S CB 0.867 64.115 63.200 0.080 0.000 0.912 186 S HN 0.753 nan 8.310 nan 0.000 0.568 187 K N 0.826 121.246 120.400 0.034 0.000 1.991 187 K HA -0.262 4.067 4.320 0.016 0.000 0.212 187 K C 2.483 179.084 176.600 0.001 0.000 1.049 187 K CA 2.007 58.305 56.287 0.017 0.000 0.932 187 K CB -0.573 31.936 32.500 0.015 0.000 0.717 187 K HN 0.900 nan 8.250 nan 0.000 0.441 188 Q N 0.015 119.813 119.800 -0.003 0.000 2.224 188 Q HA -0.235 4.114 4.340 0.016 0.000 0.203 188 Q C 1.998 177.963 176.000 -0.057 0.000 0.970 188 Q CA 1.538 57.325 55.803 -0.026 0.000 0.865 188 Q CB -0.105 28.621 28.738 -0.021 0.000 0.922 188 Q HN 0.333 nan 8.270 nan 0.000 0.445 189 Q N 0.750 120.527 119.800 -0.039 0.000 2.137 189 Q HA -0.187 4.163 4.340 0.016 0.000 0.198 189 Q C 2.039 177.990 176.000 -0.082 0.000 0.960 189 Q CA 1.680 57.438 55.803 -0.075 0.000 0.847 189 Q CB 0.039 28.771 28.738 -0.011 0.000 0.915 189 Q HN 0.483 nan 8.270 nan 0.000 0.448 190 Q N -0.013 119.769 119.800 -0.030 0.000 2.084 190 Q HA -0.190 4.160 4.340 0.016 0.000 0.202 190 Q C 1.949 177.923 176.000 -0.043 0.000 0.978 190 Q CA 1.886 57.676 55.803 -0.022 0.000 0.844 190 Q CB -0.275 28.465 28.738 0.003 0.000 0.898 190 Q HN 0.443 nan 8.270 nan 0.000 0.426 191 Q N -0.634 119.135 119.800 -0.051 0.000 2.172 191 Q HA -0.099 4.251 4.340 0.016 0.000 0.200 191 Q C 1.900 177.836 176.000 -0.108 0.000 0.964 191 Q CA 1.127 56.898 55.803 -0.053 0.000 0.855 191 Q CB -0.038 28.677 28.738 -0.038 0.000 0.918 191 Q HN 0.479 nan 8.270 nan 0.000 0.444 192 L N 0.313 121.418 121.223 -0.197 0.000 2.056 192 L HA -0.146 4.204 4.340 0.016 0.000 0.207 192 L C 2.092 178.708 176.870 -0.423 0.000 1.078 192 L CA 1.536 56.131 54.840 -0.408 0.000 0.749 192 L CB -0.491 41.231 42.059 -0.561 0.000 0.901 192 L HN 0.153 nan 8.230 nan 0.000 0.433 193 M N -0.835 118.616 119.600 -0.248 0.000 2.132 193 M HA -0.139 4.351 4.480 0.016 0.000 0.263 193 M C 2.202 178.522 176.300 0.034 0.000 1.065 193 M CA 1.382 56.635 55.300 -0.079 0.000 1.122 193 M CB -1.423 31.150 32.600 -0.045 0.000 1.365 193 M HN 0.361 nan 8.290 nan 0.000 0.411 194 Q N -0.015 119.789 119.800 0.006 0.000 2.061 194 Q HA -0.094 4.256 4.340 0.016 0.000 0.204 194 Q C 2.268 178.325 176.000 0.095 0.000 0.984 194 Q CA 1.983 57.818 55.803 0.054 0.000 0.846 194 Q CB -0.689 28.070 28.738 0.036 0.000 0.902 194 Q HN 0.570 nan 8.270 nan 0.000 0.421 195 A N 0.470 123.333 122.820 0.071 0.000 1.877 195 A HA -0.186 4.144 4.320 0.016 0.000 0.216 195 A C 1.791 179.553 177.584 0.297 0.000 1.186 195 A CA 1.322 53.437 52.037 0.130 0.000 0.620 195 A CB -1.003 18.050 19.000 0.089 0.000 0.822 195 A HN 0.402 nan 8.150 nan 0.000 0.443 196 W N 0.472 121.851 121.300 0.131 0.000 2.363 196 W HA -0.134 4.553 4.660 0.045 0.000 0.296 196 W C 2.190 178.852 176.519 0.238 0.000 1.212 196 W CA 1.143 58.641 57.345 0.254 0.000 1.260 196 W CB -1.075 28.493 29.460 0.180 0.000 1.131 196 W HN 0.547 nan 8.180 nan 0.000 0.530 197 N N 1.121 120.042 118.700 0.368 0.000 2.104 197 N HA -0.217 4.532 4.740 0.016 0.000 0.190 197 N C 1.648 177.274 175.510 0.192 0.000 1.024 197 N CA 2.158 55.360 53.050 0.254 0.000 0.853 197 N CB -0.370 38.234 38.487 0.196 0.000 1.008 197 N HN 0.111 nan 8.380 nan 0.000 0.424 198 K N -0.250 120.242 120.400 0.155 0.000 2.031 198 K HA 0.164 4.494 4.320 0.016 0.000 0.205 198 K C 1.956 178.563 176.600 0.013 0.000 1.049 198 K CA 1.386 57.722 56.287 0.083 0.000 0.939 198 K CB -0.466 32.074 32.500 0.066 0.000 0.717 198 K HN 0.007 nan 8.250 nan 0.000 0.438 199 S N -0.616 115.061 115.700 -0.039 0.000 2.399 199 S HA -0.058 4.421 4.470 0.016 0.000 0.231 199 S C -0.259 174.000 174.600 -0.569 0.000 1.022 199 S CA 0.855 58.853 58.200 -0.336 0.000 0.983 199 S CB -0.232 62.667 63.200 -0.502 0.000 0.803 199 S HN 0.339 nan 8.310 nan 0.000 0.480 200 Y N 1.767 122.082 120.300 0.025 0.000 2.686 200 Y HA 0.390 4.898 4.550 -0.069 0.000 0.331 200 Y C -2.427 173.485 175.900 0.019 0.000 0.996 200 Y CA -3.032 55.060 58.100 -0.013 0.000 1.293 200 Y CB 0.456 38.864 38.460 -0.086 0.000 1.092 200 Y HN 0.070 nan 8.280 nan 0.000 0.524 201 P HA 0.039 nan 4.420 nan 0.000 0.271 201 P C 0.067 177.427 177.300 0.099 0.000 1.233 201 P CA -0.191 62.965 63.100 0.093 0.000 0.789 201 P CB 1.502 33.235 31.700 0.055 0.000 0.951 202 V N -1.238 118.727 119.914 0.085 0.000 2.715 202 V HA 0.254 4.384 4.120 0.016 0.000 0.299 202 V C 0.183 176.318 176.094 0.068 0.000 1.054 202 V CA -0.293 62.052 62.300 0.075 0.000 1.077 202 V CB 0.001 31.858 31.823 0.056 0.000 0.972 202 V HN 0.657 nan 8.190 nan 0.000 0.484 203 D N 2.612 123.060 120.400 0.080 0.000 2.569 203 D HA 0.236 4.886 4.640 0.016 0.000 0.266 203 D C 1.110 177.464 176.300 0.090 0.000 1.164 203 D CA -0.124 53.932 54.000 0.093 0.000 1.071 203 D CB 0.561 41.437 40.800 0.127 0.000 1.183 203 D HN 0.617 nan 8.370 nan 0.000 0.613 204 E N 0.239 120.507 120.200 0.115 0.000 2.058 204 E HA -0.238 4.122 4.350 0.016 0.000 0.194 204 E C 1.781 178.464 176.600 0.138 0.000 0.997 204 E CA 1.136 57.605 56.400 0.115 0.000 0.801 204 E CB -0.708 29.073 29.700 0.133 0.000 0.746 204 E HN 0.782 nan 8.360 nan 0.000 0.450 205 W N 1.626 122.916 121.300 -0.017 0.000 2.355 205 W HA -0.194 4.473 4.660 0.011 0.000 0.309 205 W C 1.997 178.436 176.519 -0.134 0.000 1.206 205 W CA 1.746 59.012 57.345 -0.133 0.000 1.284 205 W CB -0.176 29.122 29.460 -0.270 0.000 1.145 205 W HN 0.239 nan 8.180 nan 0.000 0.502 206 E N -0.046 119.990 120.200 -0.274 0.000 2.070 206 E HA -0.272 4.088 4.350 0.016 0.000 0.197 206 E C 2.220 178.614 176.600 -0.344 0.000 1.004 206 E CA 2.420 58.599 56.400 -0.369 0.000 0.805 206 E CB -0.409 29.248 29.700 -0.071 0.000 0.744 206 E HN 0.209 nan 8.360 nan 0.000 0.451 207 c N -0.045 118.444 118.600 -0.185 0.000 2.429 207 c HA -0.106 4.474 4.570 0.016 0.000 0.277 207 c C 2.802 176.780 174.090 -0.186 0.000 1.262 207 c CA 1.254 57.506 56.329 -0.128 0.000 1.733 207 c CB -1.106 41.373 42.510 -0.050 0.000 2.010 207 c HN 0.541 nan 8.230 nan 0.000 0.483 208 T N 0.270 114.674 114.554 -0.249 0.000 2.737 208 T HA -0.176 4.184 4.350 0.016 0.000 0.265 208 T C 1.993 176.402 174.700 -0.485 0.000 1.038 208 T CA 1.450 63.396 62.100 -0.257 0.000 1.144 208 T CB -0.303 68.490 68.868 -0.126 0.000 0.866 208 T HN 0.579 nan 8.240 nan 0.000 0.434 209 R N 1.106 121.019 120.500 -0.978 0.000 2.080 209 R HA -0.187 4.163 4.340 0.016 0.000 0.236 209 R C 2.234 178.225 176.300 -0.515 0.000 1.137 209 R CA 2.361 57.809 56.100 -1.087 0.000 0.943 209 R CB -0.576 28.815 30.300 -1.516 0.000 0.846 209 R HN 0.405 nan 8.270 nan 0.000 0.431 210 D N -0.084 120.102 120.400 -0.357 0.000 2.133 210 D HA -0.211 4.438 4.640 0.016 0.000 0.195 210 D C 1.413 177.613 176.300 -0.166 0.000 0.997 210 D CA 1.886 55.806 54.000 -0.132 0.000 0.840 210 D CB -0.125 40.650 40.800 -0.042 0.000 0.947 210 D HN 0.300 nan 8.370 nan 0.000 0.452 211 D N -0.466 119.844 120.400 -0.150 0.000 2.097 211 D HA -0.104 4.546 4.640 0.016 0.000 0.195 211 D C 2.290 178.481 176.300 -0.182 0.000 0.989 211 D CA 0.757 54.691 54.000 -0.111 0.000 0.827 211 D CB -0.123 40.655 40.800 -0.037 0.000 0.966 211 D HN 0.327 nan 8.370 nan 0.000 0.456 212 R N 0.268 120.651 120.500 -0.196 0.000 2.120 212 R HA -0.024 4.326 4.340 0.016 0.000 0.234 212 R C 2.554 178.727 176.300 -0.211 0.000 1.123 212 R CA 0.571 56.568 56.100 -0.173 0.000 0.975 212 R CB -0.174 30.034 30.300 -0.152 0.000 0.866 212 R HN 0.255 nan 8.270 nan 0.000 0.446 213 I N 0.675 121.073 120.570 -0.285 0.000 2.252 213 I HA -0.235 3.945 4.170 0.016 0.000 0.245 213 I C 2.627 178.551 176.117 -0.322 0.000 1.102 213 I CA 1.142 62.227 61.300 -0.359 0.000 1.385 213 I CB -0.423 37.204 38.000 -0.622 0.000 1.064 213 I HN 0.175 nan 8.210 nan 0.000 0.414 214 A N 0.703 123.301 122.820 -0.369 0.000 1.908 214 A HA -0.253 4.077 4.320 0.016 0.000 0.218 214 A C 2.203 179.652 177.584 -0.224 0.000 1.181 214 A CA 1.838 53.629 52.037 -0.410 0.000 0.627 214 A CB -0.397 17.968 19.000 -1.058 0.000 0.818 214 A HN 0.206 nan 8.150 nan 0.000 0.445 215 K N -0.072 120.218 120.400 -0.184 0.000 2.057 215 K HA 0.072 4.402 4.320 0.016 0.000 0.206 215 K C 1.636 178.180 176.600 -0.093 0.000 1.050 215 K CA 1.356 57.581 56.287 -0.104 0.000 0.935 215 K CB -0.425 32.026 32.500 -0.080 0.000 0.715 215 K HN 0.602 nan 8.250 nan 0.000 0.439 216 I N -0.198 120.302 120.570 -0.117 0.000 2.406 216 I HA -0.184 3.996 4.170 0.016 0.000 0.249 216 I C 2.439 178.502 176.117 -0.091 0.000 1.122 216 I CA 1.011 62.251 61.300 -0.100 0.000 1.431 216 I CB -0.019 37.911 38.000 -0.116 0.000 1.087 216 I HN 0.230 nan 8.210 nan 0.000 0.424 217 Q N 0.384 120.116 119.800 -0.113 0.000 2.259 217 Q HA 0.060 4.409 4.340 0.016 0.000 0.201 217 Q C 1.468 177.446 176.000 -0.037 0.000 0.938 217 Q CA 1.088 56.843 55.803 -0.079 0.000 0.872 217 Q CB 0.674 29.341 28.738 -0.118 0.000 0.971 217 Q HN 0.498 nan 8.270 nan 0.000 0.494 218 G N 1.286 110.056 108.800 -0.050 0.000 2.184 218 G HA2 -0.194 3.775 3.960 0.016 0.000 0.206 218 G HA3 -0.194 3.775 3.960 0.016 0.000 0.206 218 G C -0.438 174.472 174.900 0.017 0.000 0.995 218 G CA 0.132 45.224 45.100 -0.014 0.000 0.651 218 G HN 0.504 nan 8.290 nan 0.000 0.511 219 N N -0.353 118.357 118.700 0.017 0.000 2.484 219 N HA 0.409 5.159 4.740 0.016 0.000 0.269 219 N C -1.205 174.346 175.510 0.068 0.000 1.237 219 N CA -0.758 52.342 53.050 0.084 0.000 0.838 219 N CB 0.811 39.372 38.487 0.124 0.000 1.593 219 N HN 0.191 nan 8.380 nan 0.000 0.485 220 H N 0.115 119.197 119.070 0.020 0.000 2.508 220 H HA 0.232 4.798 4.556 0.016 0.000 0.344 220 H C -0.347 174.770 175.328 -0.353 0.000 1.192 220 H CA -0.494 55.513 56.048 -0.068 0.000 1.290 220 H CB 1.618 31.337 29.762 -0.071 0.000 1.571 220 H HN 0.654 nan 8.280 nan 0.000 0.555 221 N N 2.495 120.883 118.700 -0.521 0.000 2.415 221 N HA 0.051 4.801 4.740 0.016 0.000 0.246 221 N C -1.895 173.539 175.510 -0.127 0.000 1.078 221 N CA -1.529 51.135 53.050 -0.644 0.000 0.942 221 N CB 1.036 39.060 38.487 -0.770 0.000 1.140 221 N HN 0.221 nan 8.380 nan 0.000 0.501 222 P HA -0.193 nan 4.420 nan 0.000 0.216 222 P C 0.405 177.600 177.300 -0.174 0.000 1.157 222 P CA 1.431 64.448 63.100 -0.140 0.000 0.880 222 P CB 0.050 31.592 31.700 -0.264 0.000 0.791 223 F N -1.778 118.178 119.950 0.009 0.000 2.333 223 F HA -0.119 4.419 4.527 0.017 0.000 0.300 223 F C 2.163 177.969 175.800 0.011 0.000 1.083 223 F CA 0.823 58.839 58.000 0.025 0.000 1.395 223 F CB -1.179 37.860 39.000 0.066 0.000 1.056 223 F HN -0.198 nan 8.300 nan 0.000 0.529 224 V N -0.955 119.039 119.914 0.134 0.000 2.436 224 V HA -0.168 3.962 4.120 0.016 0.000 0.240 224 V C 2.282 178.386 176.094 0.015 0.000 1.040 224 V CA 1.182 63.520 62.300 0.064 0.000 1.052 224 V CB -0.630 31.202 31.823 0.015 0.000 0.707 224 V HN 0.199 nan 8.190 nan 0.000 0.469 225 Q N -0.405 119.388 119.800 -0.011 0.000 2.152 225 Q HA -0.283 4.067 4.340 0.016 0.000 0.206 225 Q C 2.393 178.357 176.000 -0.060 0.000 0.985 225 Q CA 1.737 57.515 55.803 -0.043 0.000 0.863 225 Q CB -0.006 28.676 28.738 -0.095 0.000 0.904 225 Q HN 0.540 nan 8.270 nan 0.000 0.422 226 Q N -0.617 119.147 119.800 -0.060 0.000 2.079 226 Q HA -0.062 4.288 4.340 0.016 0.000 0.200 226 Q C 2.084 178.070 176.000 -0.024 0.000 0.974 226 Q CA 1.357 57.124 55.803 -0.059 0.000 0.840 226 Q CB -0.050 28.638 28.738 -0.083 0.000 0.898 226 Q HN 0.274 nan 8.270 nan 0.000 0.430 227 S N -0.050 115.653 115.700 0.006 0.000 2.481 227 S HA -0.030 4.450 4.470 0.016 0.000 0.231 227 S C 1.144 175.751 174.600 0.012 0.000 0.996 227 S CA 0.000 58.214 58.200 0.023 0.000 0.942 227 S CB 0.008 63.241 63.200 0.055 0.000 0.768 227 S HN 0.283 nan 8.310 nan 0.000 0.520 228 c N 0.000 118.599 118.600 -0.002 0.000 2.653 228 c HA 0.000 4.580 4.570 0.016 0.000 0.325 228 c CA 0.000 56.325 56.329 -0.007 0.000 1.963 228 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 228 c HN 0.000 nan 8.230 nan 0.000 0.568