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 2rai_1_A DATA FIRST_RESID 214 DATA SEQUENCE PGTEQYLLAK QLAKPKEKIP IIVGDYGPXW VYPTSTFDCV VADPXXXXXX DATA SEQUENCE XXXXSYIEYQ LTPTNTNRSV NHRYKHFDWL YERLLVKFGS AIPIPSLPXX DATA SEQUENCE XXXXXXXEEF IKXRXERLQA WXTRXCRHPV ISESEVFQQF LNFRDEKEWK DATA SEQUENCE TGKRKAERDE LAGVXIFSTX EPEAPDLDLV EIEQKCEAVG KFTKAXDDGV DATA SEQUENCE KELLTVGQEH WKRCTGPLPK EYQKIGKALQ SLATVFSSSG YQGETDLNDA DATA SEQUENCE ITEAGKTYEE IASLVAEQPK KDLHFLXECN HEYKGFLGCF PDIIGTHKGA DATA SEQUENCE IEKVKESDKL VATSKITLQD KQNXVKRVSI XSYALQAEXN HFHSNRIYDY DATA SEQUENCE NSVIRLYLEQ QVQFYETIAE KLRQALSRFP V 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 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P C 0.000 177.312 177.300 0.021 0.000 1.155 214 P CA 0.000 63.110 63.100 0.017 0.000 0.800 214 P CB 0.000 31.712 31.700 0.020 0.000 0.726 215 G N -1.329 107.490 108.800 0.031 0.000 2.797 215 G HA2 0.103 4.064 3.960 0.001 0.000 0.209 215 G HA3 0.103 4.064 3.960 0.001 0.000 0.209 215 G C 0.768 175.716 174.900 0.079 0.000 1.080 215 G CA 1.031 46.157 45.100 0.043 0.000 0.897 215 G HN 0.555 nan 8.290 nan 0.000 0.641 216 T N 2.081 116.680 114.554 0.075 0.000 2.635 216 T HA -0.182 4.168 4.350 0.001 0.000 0.267 216 T C 2.284 177.044 174.700 0.100 0.000 1.040 216 T CA 2.008 64.169 62.100 0.101 0.000 1.156 216 T CB -0.268 68.638 68.868 0.064 0.000 0.863 216 T HN 0.712 nan 8.240 nan 0.000 0.430 217 E N 1.486 121.718 120.200 0.054 0.000 2.110 217 E HA -0.254 4.097 4.350 0.001 0.000 0.193 217 E C 2.317 178.936 176.600 0.032 0.000 0.988 217 E CA 1.150 57.567 56.400 0.027 0.000 0.804 217 E CB -0.452 29.256 29.700 0.014 0.000 0.745 217 E HN 0.552 nan 8.360 nan 0.000 0.458 218 Q N 0.167 120.000 119.800 0.055 0.000 2.112 218 Q HA -0.270 4.071 4.340 0.001 0.000 0.206 218 Q C 1.967 178.024 176.000 0.096 0.000 0.987 218 Q CA 1.893 57.732 55.803 0.060 0.000 0.858 218 Q CB -0.241 28.535 28.738 0.063 0.000 0.905 218 Q HN 0.521 nan 8.270 nan 0.000 0.420 219 Y N 0.599 120.905 120.300 0.010 0.000 2.138 219 Y HA -0.089 4.462 4.550 0.001 0.000 0.286 219 Y C 1.981 177.886 175.900 0.008 0.000 1.115 219 Y CA 1.373 59.485 58.100 0.020 0.000 1.105 219 Y CB -0.618 37.871 38.460 0.049 0.000 1.004 219 Y HN 0.068 nan 8.280 nan 0.000 0.494 220 L N -0.000 121.051 121.223 -0.286 0.000 2.129 220 L HA -0.232 4.108 4.340 0.001 0.000 0.212 220 L C 1.495 178.213 176.870 -0.253 0.000 1.087 220 L CA 1.441 56.060 54.840 -0.368 0.000 0.757 220 L CB -0.441 41.535 42.059 -0.139 0.000 0.896 220 L HN 0.316 nan 8.230 nan 0.000 0.434 221 L N -1.091 120.044 121.223 -0.146 0.000 3.014 221 L HA 0.338 4.678 4.340 0.001 0.000 0.263 221 L C 0.982 177.807 176.870 -0.075 0.000 1.207 221 L CA -0.667 54.115 54.840 -0.098 0.000 1.017 221 L CB 0.155 42.181 42.059 -0.056 0.000 1.360 221 L HN 0.030 nan 8.230 nan 0.000 0.560 222 A N 0.347 123.115 122.820 -0.087 0.000 2.475 222 A HA 0.079 4.399 4.320 0.001 0.000 0.239 222 A C 1.178 178.738 177.584 -0.039 0.000 1.087 222 A CA 0.213 52.227 52.037 -0.039 0.000 0.779 222 A CB 0.450 19.443 19.000 -0.011 0.000 1.036 222 A HN 0.379 nan 8.150 nan 0.000 0.506 223 K N -0.217 120.173 120.400 -0.018 0.000 1.967 223 K HA 0.052 4.372 4.320 0.001 0.000 0.212 223 K C 1.185 177.777 176.600 -0.014 0.000 1.044 223 K CA 1.255 57.533 56.287 -0.015 0.000 0.942 223 K CB -0.218 32.278 32.500 -0.007 0.000 0.726 223 K HN 0.751 nan 8.250 nan 0.000 0.440 224 Q N -1.844 117.954 119.800 -0.003 0.000 1.331 224 Q HA -0.269 4.071 4.340 0.001 0.000 0.279 224 Q C 0.292 176.295 176.000 0.004 0.000 0.919 224 Q CA 1.622 57.428 55.803 0.004 0.000 0.916 224 Q CB -1.435 27.301 28.738 -0.004 0.000 2.930 224 Q HN 0.272 nan 8.270 nan 0.000 0.479 225 L N -2.271 118.953 121.223 0.002 0.000 4.739 225 L HA -0.142 4.199 4.340 0.001 0.000 0.437 225 L C -0.440 176.434 176.870 0.007 0.000 1.117 225 L CA 2.306 57.147 54.840 0.003 0.000 0.970 225 L CB -1.437 40.621 42.059 -0.000 0.000 1.965 225 L HN 0.982 nan 8.230 nan 0.000 0.872 226 A N 0.361 123.188 122.820 0.012 0.000 2.375 226 A HA 0.623 4.944 4.320 0.001 0.000 0.291 226 A C 0.033 177.629 177.584 0.021 0.000 1.160 226 A CA -0.509 51.536 52.037 0.014 0.000 0.747 226 A CB 0.771 19.777 19.000 0.011 0.000 1.170 226 A HN 0.200 nan 8.150 nan 0.000 0.458 227 K N 3.715 124.128 120.400 0.021 0.000 2.326 227 K HA 0.353 4.674 4.320 0.001 0.000 0.275 227 K C -2.388 174.227 176.600 0.024 0.000 1.018 227 K CA -0.919 55.384 56.287 0.027 0.000 0.962 227 K CB 0.410 32.925 32.500 0.025 0.000 0.953 227 K HN 0.459 nan 8.250 nan 0.000 0.475 228 P HA 0.160 nan 4.420 nan 0.000 0.273 228 P C -0.186 177.124 177.300 0.018 0.000 1.250 228 P CA -0.398 62.714 63.100 0.020 0.000 0.793 228 P CB 0.695 32.407 31.700 0.020 0.000 1.011 229 K N 0.090 120.497 120.400 0.012 0.000 2.005 229 K HA -0.050 4.271 4.320 0.001 0.000 0.206 229 K C 0.358 176.969 176.600 0.019 0.000 1.044 229 K CA 1.376 57.671 56.287 0.014 0.000 0.942 229 K CB -0.675 31.831 32.500 0.010 0.000 0.727 229 K HN 0.567 nan 8.250 nan 0.000 0.439 230 E N 1.795 122.005 120.200 0.017 0.000 2.217 230 E HA 0.086 4.437 4.350 0.001 0.000 0.279 230 E C -0.482 176.135 176.600 0.029 0.000 1.068 230 E CA -0.183 56.232 56.400 0.025 0.000 0.882 230 E CB 0.724 30.440 29.700 0.027 0.000 1.039 230 E HN 0.009 nan 8.360 nan 0.000 0.418 231 K N 4.054 124.476 120.400 0.036 0.000 2.244 231 K HA 0.417 4.737 4.320 0.001 0.000 0.260 231 K C -1.023 175.610 176.600 0.054 0.000 0.951 231 K CA -0.644 55.671 56.287 0.046 0.000 0.826 231 K CB 0.812 33.338 32.500 0.043 0.000 1.108 231 K HN 0.585 nan 8.250 nan 0.000 0.433 232 I N 6.691 127.309 120.570 0.079 0.000 2.390 232 I HA 0.291 4.462 4.170 0.001 0.000 0.283 232 I C -2.084 174.135 176.117 0.171 0.000 1.016 232 I CA -2.278 59.082 61.300 0.101 0.000 1.151 232 I CB 1.750 39.810 38.000 0.099 0.000 1.293 232 I HN 0.487 nan 8.210 nan 0.000 0.458 233 P HA 0.443 nan 4.420 nan 0.000 0.282 233 P C -0.804 176.622 177.300 0.210 0.000 1.249 233 P CA -0.190 62.995 63.100 0.142 0.000 0.806 233 P CB 1.882 33.637 31.700 0.092 0.000 0.984 234 I N 3.006 123.643 120.570 0.111 0.000 2.569 234 I HA 0.381 4.551 4.170 0.001 0.000 0.290 234 I C -0.273 175.835 176.117 -0.015 0.000 1.088 234 I CA -1.079 60.250 61.300 0.049 0.000 1.047 234 I CB 1.852 39.834 38.000 -0.030 0.000 1.237 234 I HN 0.212 nan 8.210 nan 0.000 0.421 235 I N 4.644 125.220 120.570 0.011 0.000 2.730 235 I HA 0.516 4.687 4.170 0.001 0.000 0.298 235 I C -0.421 175.714 176.117 0.029 0.000 1.089 235 I CA -1.089 60.213 61.300 0.003 0.000 1.041 235 I CB 1.642 39.655 38.000 0.022 0.000 1.235 235 I HN 0.081 nan 8.210 nan 0.000 0.423 236 V N 4.311 124.248 119.914 0.038 0.000 2.320 236 V HA 0.643 4.763 4.120 0.001 0.000 0.265 236 V C 0.993 177.107 176.094 0.033 0.000 1.048 236 V CA -0.037 62.304 62.300 0.069 0.000 0.865 236 V CB -0.101 31.794 31.823 0.119 0.000 1.043 236 V HN 1.043 nan 8.190 nan 0.000 0.474 237 G N 2.496 111.306 108.800 0.016 0.000 2.504 237 G HA2 0.107 4.068 3.960 0.001 0.000 0.257 237 G HA3 0.107 4.068 3.960 0.001 0.000 0.257 237 G C 0.616 175.486 174.900 -0.050 0.000 1.451 237 G CA -0.211 44.869 45.100 -0.034 0.000 1.059 237 G HN 0.577 nan 8.290 nan 0.000 0.550 238 D N -1.134 119.170 120.400 -0.160 0.000 2.310 238 D HA -0.043 4.597 4.640 0.001 0.000 0.212 238 D C 0.125 176.470 176.300 0.074 0.000 0.965 238 D CA 1.118 55.031 54.000 -0.145 0.000 0.879 238 D CB 0.132 40.734 40.800 -0.329 0.000 0.921 238 D HN 0.228 nan 8.370 nan 0.000 0.510 239 Y N 0.227 120.521 120.300 -0.010 0.000 2.617 239 Y HA 0.441 4.992 4.550 0.001 0.000 0.328 239 Y C 1.194 177.083 175.900 -0.018 0.000 0.946 239 Y CA -0.954 57.133 58.100 -0.021 0.000 1.241 239 Y CB 0.493 38.936 38.460 -0.028 0.000 1.226 239 Y HN -0.125 nan 8.280 nan 0.000 0.582 240 G N 1.377 110.251 108.800 0.124 0.000 2.796 240 G HA2 -0.175 3.785 3.960 0.001 0.000 0.571 240 G HA3 -0.175 3.785 3.960 0.001 0.000 0.571 240 G C -2.662 172.279 174.900 0.069 0.000 1.370 240 G CA -1.109 44.034 45.100 0.072 0.000 0.856 240 G HN 0.139 nan 8.290 nan 0.000 0.538 244 V N 2.864 122.887 119.914 0.181 0.000 2.322 244 V HA 0.157 4.277 4.120 0.001 0.000 0.258 244 V C -0.580 175.521 176.094 0.012 0.000 1.074 244 V CA -0.453 61.922 62.300 0.124 0.000 0.909 244 V CB -0.933 30.949 31.823 0.098 0.000 1.090 244 V HN 0.287 nan 8.190 nan 0.000 0.486 245 Y N 6.827 127.171 120.300 0.072 0.000 2.442 245 Y HA 0.294 4.844 4.550 0.001 0.000 0.330 245 Y C -0.832 175.089 175.900 0.035 0.000 1.129 245 Y CA -2.047 56.076 58.100 0.039 0.000 1.365 245 Y CB 0.012 38.495 38.460 0.037 0.000 1.233 245 Y HN 0.483 nan 8.280 nan 0.000 0.529 246 P HA 0.032 nan 4.420 nan 0.000 0.273 246 P C 0.592 177.964 177.300 0.119 0.000 1.250 246 P CA -0.099 63.066 63.100 0.108 0.000 0.793 246 P CB 1.017 32.779 31.700 0.104 0.000 1.011 247 T N -2.485 112.126 114.554 0.095 0.000 2.770 247 T HA -0.041 4.309 4.350 0.001 0.000 0.263 247 T C 0.991 175.742 174.700 0.084 0.000 1.039 247 T CA 0.890 63.038 62.100 0.079 0.000 1.142 247 T CB -0.856 68.050 68.868 0.063 0.000 0.868 247 T HN 0.524 nan 8.240 nan 0.000 0.435 248 S N 2.675 118.434 115.700 0.100 0.000 2.516 248 S HA 0.496 4.966 4.470 0.001 0.000 0.268 248 S C -0.067 174.636 174.600 0.171 0.000 1.251 248 S CA -0.944 57.324 58.200 0.114 0.000 1.153 248 S CB 0.520 63.781 63.200 0.101 0.000 1.009 248 S HN 0.647 nan 8.310 nan 0.000 0.479 249 T N 1.448 116.091 114.554 0.148 0.000 2.869 249 T HA 0.581 4.931 4.350 0.001 0.000 0.295 249 T C 0.152 174.959 174.700 0.179 0.000 0.987 249 T CA -0.771 61.416 62.100 0.145 0.000 1.109 249 T CB -0.106 68.789 68.868 0.046 0.000 0.932 249 T HN 0.598 nan 8.240 nan 0.000 0.518 250 F N 0.807 120.808 119.950 0.085 0.000 2.476 250 F HA 0.936 5.464 4.527 0.001 0.000 0.358 250 F C 0.095 175.961 175.800 0.110 0.000 1.091 250 F CA -1.094 56.961 58.000 0.092 0.000 1.131 250 F CB 0.549 39.607 39.000 0.097 0.000 1.653 250 F HN 0.601 nan 8.300 nan 0.000 0.518 251 D N -1.846 118.709 120.400 0.260 0.000 2.946 251 D HA 0.401 5.041 4.640 0.001 0.000 0.337 251 D C -1.945 174.553 176.300 0.331 0.000 1.332 251 D CA -0.211 53.871 54.000 0.137 0.000 0.935 251 D CB 1.910 42.774 40.800 0.106 0.000 1.440 251 D HN 0.923 nan 8.370 nan 0.000 0.540 252 C N 0.458 119.911 119.300 0.254 0.000 3.170 252 C HA 0.759 5.219 4.460 0.001 0.000 0.319 252 C C -1.348 173.777 174.990 0.225 0.000 1.260 252 C CA -0.255 58.931 59.018 0.280 0.000 1.374 252 C CB 0.981 28.932 27.740 0.351 0.000 1.739 252 C HN 0.340 nan 8.230 nan 0.000 0.479 253 V N 4.135 124.176 119.914 0.211 0.000 2.513 253 V HA 0.652 4.773 4.120 0.001 0.000 0.299 253 V C -0.511 175.706 176.094 0.205 0.000 1.035 253 V CA -0.367 62.041 62.300 0.181 0.000 0.889 253 V CB 1.788 33.698 31.823 0.145 0.000 0.988 253 V HN 0.676 nan 8.190 nan 0.000 0.440 254 V N 4.018 124.046 119.914 0.190 0.000 2.398 254 V HA 0.909 5.029 4.120 0.001 0.000 0.282 254 V C 0.156 176.366 176.094 0.193 0.000 1.014 254 V CA 0.270 62.698 62.300 0.213 0.000 0.838 254 V CB 0.636 32.561 31.823 0.171 0.000 1.018 254 V HN 1.152 nan 8.190 nan 0.000 0.432 255 A N 2.622 125.560 122.820 0.197 0.000 3.251 255 A HA 0.719 5.039 4.320 0.001 0.000 0.303 255 A C -1.117 176.540 177.584 0.122 0.000 1.144 255 A CA -0.418 51.714 52.037 0.158 0.000 0.606 255 A CB 0.558 19.626 19.000 0.113 0.000 1.494 255 A HN 0.598 nan 8.150 nan 0.000 0.653 256 D N 0.922 121.366 120.400 0.074 0.000 3.508 256 D HA -0.094 4.546 4.640 0.001 0.000 0.232 256 D C -1.912 174.387 176.300 -0.003 0.000 1.131 256 D CA 1.164 55.183 54.000 0.032 0.000 1.040 256 D CB -1.084 39.732 40.800 0.027 0.000 0.879 256 D HN 0.526 nan 8.370 nan 0.000 0.407 269 Y N 0.695 120.975 120.300 -0.032 0.000 2.321 269 Y HA 0.607 5.157 4.550 0.001 0.000 0.353 269 Y C 0.764 176.635 175.900 -0.049 0.000 1.276 269 Y CA -0.992 57.093 58.100 -0.026 0.000 1.545 269 Y CB 0.138 38.595 38.460 -0.006 0.000 1.377 269 Y HN 0.171 nan 8.280 nan 0.000 0.650 270 I N 1.667 122.307 120.570 0.117 0.000 2.634 270 I HA 0.118 4.288 4.170 0.001 0.000 0.284 270 I C 0.229 176.315 176.117 -0.051 0.000 1.124 270 I CA -0.105 61.172 61.300 -0.040 0.000 1.417 270 I CB 0.194 38.192 38.000 -0.004 0.000 1.396 270 I HN 0.853 nan 8.210 nan 0.000 0.571 271 E N 4.220 124.239 120.200 -0.302 0.000 2.433 271 E HA 0.581 4.931 4.350 0.001 0.000 0.264 271 E C -1.788 174.483 176.600 -0.548 0.000 0.960 271 E CA -0.708 55.567 56.400 -0.209 0.000 0.866 271 E CB 2.476 32.079 29.700 -0.162 0.000 1.615 271 E HN 0.363 nan 8.360 nan 0.000 0.442 272 Y N 0.182 120.583 120.300 0.167 0.000 2.519 272 Y HA 0.209 4.759 4.550 0.001 0.000 0.336 272 Y C -0.737 175.269 175.900 0.177 0.000 1.089 272 Y CA -0.774 57.446 58.100 0.199 0.000 1.025 272 Y CB 2.031 40.682 38.460 0.319 0.000 1.318 272 Y HN 0.238 nan 8.280 nan 0.000 0.452 273 Q N 3.552 123.515 119.800 0.271 0.000 2.314 273 Q HA 0.543 4.883 4.340 0.001 0.000 0.259 273 Q C -1.673 174.469 176.000 0.237 0.000 0.951 273 Q CA -0.583 55.324 55.803 0.173 0.000 0.909 273 Q CB 0.991 29.780 28.738 0.084 0.000 1.236 273 Q HN 0.753 nan 8.270 nan 0.000 0.444 274 L N 3.980 125.345 121.223 0.237 0.000 2.262 274 L HA 0.402 4.742 4.340 0.001 0.000 0.288 274 L C -0.499 176.482 176.870 0.185 0.000 1.035 274 L CA -0.408 54.600 54.840 0.280 0.000 0.820 274 L CB 1.576 43.870 42.059 0.392 0.000 1.204 274 L HN 0.607 nan 8.230 nan 0.000 0.424 275 T N 2.366 117.026 114.554 0.176 0.000 2.893 275 T HA 0.306 4.656 4.350 0.001 0.000 0.324 275 T C -2.545 172.250 174.700 0.158 0.000 1.082 275 T CA -1.639 60.538 62.100 0.129 0.000 0.983 275 T CB 0.899 69.827 68.868 0.100 0.000 1.005 275 T HN 0.292 nan 8.240 nan 0.000 0.475 276 P HA 0.074 nan 4.420 nan 0.000 0.269 276 P C 1.398 178.796 177.300 0.164 0.000 1.252 276 P CA -0.140 63.081 63.100 0.201 0.000 0.780 276 P CB 0.769 32.540 31.700 0.119 0.000 0.829 277 T N 1.338 116.018 114.554 0.210 0.000 2.848 277 T HA -0.283 4.067 4.350 0.001 0.000 0.269 277 T C 1.548 176.332 174.700 0.141 0.000 1.081 277 T CA 1.697 63.895 62.100 0.163 0.000 1.125 277 T CB -0.872 68.102 68.868 0.177 0.000 0.848 277 T HN 0.247 nan 8.240 nan 0.000 0.503 278 N N 1.689 120.485 118.700 0.159 0.000 2.011 278 N HA -0.097 4.644 4.740 0.001 0.000 0.199 278 N C -0.115 175.394 175.510 -0.001 0.000 1.047 278 N CA 1.832 54.908 53.050 0.042 0.000 0.863 278 N CB -0.312 38.018 38.487 -0.262 0.000 1.056 278 N HN 0.495 nan 8.380 nan 0.000 0.427 279 T N 0.551 115.089 114.554 -0.027 0.000 3.089 279 T HA 0.248 4.599 4.350 0.001 0.000 0.340 279 T C -1.430 173.265 174.700 -0.008 0.000 1.008 279 T CA -0.638 61.450 62.100 -0.020 0.000 1.096 279 T CB 0.097 68.938 68.868 -0.046 0.000 1.024 279 T HN 0.256 nan 8.240 nan 0.000 0.477 280 N N 3.473 122.179 118.700 0.009 0.000 2.090 280 N HA -0.055 4.685 4.740 0.001 0.000 0.287 280 N C 0.274 175.779 175.510 -0.008 0.000 1.383 280 N CA 0.384 53.440 53.050 0.010 0.000 0.899 280 N CB 0.185 38.679 38.487 0.012 0.000 1.251 280 N HN 0.482 nan 8.380 nan 0.000 0.492 281 R N 1.650 122.143 120.500 -0.012 0.000 2.660 281 R HA -0.034 4.307 4.340 0.001 0.000 0.249 281 R C -0.833 175.440 176.300 -0.046 0.000 1.018 281 R CA -0.240 55.837 56.100 -0.039 0.000 0.824 281 R CB -0.173 30.097 30.300 -0.051 0.000 1.444 281 R HN 0.597 nan 8.270 nan 0.000 0.327 282 S N 0.946 116.622 115.700 -0.041 0.000 2.587 282 S HA 0.542 5.013 4.470 0.001 0.000 0.260 282 S C 0.448 174.977 174.600 -0.119 0.000 1.353 282 S CA 0.115 58.292 58.200 -0.039 0.000 0.995 282 S CB 1.558 64.749 63.200 -0.016 0.000 0.912 282 S HN 0.723 nan 8.310 nan 0.000 0.568 283 V N -1.257 118.591 119.914 -0.109 0.000 3.087 283 V HA 0.723 4.843 4.120 0.001 0.000 0.306 283 V C -1.495 174.501 176.094 -0.164 0.000 1.187 283 V CA -1.261 60.891 62.300 -0.248 0.000 0.999 283 V CB 1.496 33.180 31.823 -0.231 0.000 1.049 283 V HN 0.909 nan 8.190 nan 0.000 0.431 284 N N 1.942 120.484 118.700 -0.263 0.000 2.362 284 N HA 0.727 5.468 4.740 0.001 0.000 0.298 284 N C -1.087 174.194 175.510 -0.381 0.000 1.048 284 N CA -0.670 52.267 53.050 -0.189 0.000 0.858 284 N CB 1.151 39.544 38.487 -0.157 0.000 1.218 284 N HN 0.830 nan 8.380 nan 0.000 0.488 285 H N 0.038 119.074 119.070 -0.056 0.000 2.821 285 H HA 0.447 5.004 4.556 0.001 0.000 0.373 285 H C -0.413 174.923 175.328 0.014 0.000 1.165 285 H CA -0.713 55.188 56.048 -0.245 0.000 1.154 285 H CB 1.931 31.396 29.762 -0.495 0.000 1.765 285 H HN 0.580 nan 8.280 nan 0.000 0.549 286 R N 1.287 121.763 120.500 -0.040 0.000 2.428 286 R HA 0.127 4.468 4.340 0.001 0.000 0.294 286 R C 0.438 177.015 176.300 0.462 0.000 1.000 286 R CA -0.620 55.640 56.100 0.266 0.000 0.960 286 R CB 0.938 31.352 30.300 0.189 0.000 1.076 286 R HN 0.588 nan 8.270 nan 0.000 0.475 287 Y N 2.484 123.124 120.300 0.567 0.000 2.108 287 Y HA -0.416 4.135 4.550 0.001 0.000 0.274 287 Y C 2.176 178.335 175.900 0.432 0.000 1.229 287 Y CA 2.608 61.027 58.100 0.532 0.000 1.129 287 Y CB -0.016 38.641 38.460 0.328 0.000 0.946 287 Y HN 0.792 nan 8.280 nan 0.000 0.509 288 K N -0.708 119.923 120.400 0.384 0.000 2.113 288 K HA -0.281 4.039 4.320 0.001 0.000 0.208 288 K C 1.932 178.737 176.600 0.342 0.000 1.047 288 K CA 2.149 58.614 56.287 0.295 0.000 0.928 288 K CB -0.562 32.099 32.500 0.268 0.000 0.716 288 K HN 0.659 nan 8.250 nan 0.000 0.446 289 H N -1.477 117.682 119.070 0.148 0.000 2.421 289 H HA -0.122 4.434 4.556 0.001 0.000 0.298 289 H C 2.018 177.442 175.328 0.160 0.000 1.087 289 H CA 1.251 57.364 56.048 0.109 0.000 1.330 289 H CB -0.017 29.617 29.762 -0.213 0.000 1.388 289 H HN 0.188 nan 8.280 nan 0.000 0.526 290 F N 1.096 121.167 119.950 0.203 0.000 2.113 290 F HA -0.191 4.336 4.527 0.001 0.000 0.297 290 F C 2.385 178.082 175.800 -0.171 0.000 1.103 290 F CA 1.094 59.043 58.000 -0.085 0.000 1.248 290 F CB -0.334 38.391 39.000 -0.458 0.000 0.999 290 F HN 0.056 nan 8.300 nan 0.000 0.475 291 D N -0.804 119.574 120.400 -0.036 0.000 2.133 291 D HA -0.264 4.376 4.640 0.001 0.000 0.195 291 D C 1.948 178.349 176.300 0.167 0.000 0.997 291 D CA 1.249 55.250 54.000 0.001 0.000 0.840 291 D CB -0.556 40.262 40.800 0.030 0.000 0.947 291 D HN 0.418 nan 8.370 nan 0.000 0.452 292 W N 0.953 122.285 121.300 0.054 0.000 2.335 292 W HA -0.203 4.457 4.660 0.001 0.000 0.311 292 W C 2.108 178.644 176.519 0.028 0.000 1.213 292 W CA 1.069 58.447 57.345 0.054 0.000 1.274 292 W CB -0.583 28.923 29.460 0.077 0.000 1.148 292 W HN 0.020 nan 8.180 nan 0.000 0.498 293 L N 0.260 121.619 121.223 0.226 0.000 2.017 293 L HA -0.200 4.140 4.340 0.001 0.000 0.208 293 L C 2.432 179.256 176.870 -0.078 0.000 1.073 293 L CA 2.368 57.159 54.840 -0.081 0.000 0.745 293 L CB -1.832 40.019 42.059 -0.347 0.000 0.894 293 L HN 0.279 nan 8.230 nan 0.000 0.432 294 Y N 0.626 120.875 120.300 -0.086 0.000 2.053 294 Y HA -0.307 4.244 4.550 0.001 0.000 0.277 294 Y C 2.503 178.351 175.900 -0.087 0.000 1.159 294 Y CA 2.341 60.436 58.100 -0.008 0.000 1.125 294 Y CB -0.324 38.089 38.460 -0.078 0.000 0.969 294 Y HN 0.316 nan 8.280 nan 0.000 0.492 295 E N 0.175 120.307 120.200 -0.112 0.000 2.035 295 E HA -0.281 4.069 4.350 0.001 0.000 0.204 295 E C 2.238 178.615 176.600 -0.372 0.000 1.025 295 E CA 1.773 58.031 56.400 -0.236 0.000 0.835 295 E CB -0.355 29.231 29.700 -0.189 0.000 0.764 295 E HN 0.441 nan 8.360 nan 0.000 0.457 296 R N 0.467 120.656 120.500 -0.517 0.000 2.113 296 R HA -0.140 4.200 4.340 0.001 0.000 0.244 296 R C 2.635 178.725 176.300 -0.349 0.000 1.142 296 R CA 0.928 56.704 56.100 -0.541 0.000 0.953 296 R CB -1.180 28.610 30.300 -0.852 0.000 0.860 296 R HN 0.295 nan 8.270 nan 0.000 0.438 297 L N 0.228 121.290 121.223 -0.269 0.000 2.017 297 L HA -0.196 4.145 4.340 0.001 0.000 0.208 297 L C 2.526 179.291 176.870 -0.175 0.000 1.073 297 L CA 0.843 55.609 54.840 -0.124 0.000 0.745 297 L CB -0.487 41.501 42.059 -0.118 0.000 0.894 297 L HN 0.113 nan 8.230 nan 0.000 0.432 298 L N -0.537 120.483 121.223 -0.338 0.000 2.017 298 L HA -0.182 4.159 4.340 0.001 0.000 0.208 298 L C 2.398 179.109 176.870 -0.266 0.000 1.073 298 L CA 1.572 56.205 54.840 -0.344 0.000 0.745 298 L CB -0.338 41.429 42.059 -0.487 0.000 0.894 298 L HN -0.069 nan 8.230 nan 0.000 0.432 299 V N -0.429 119.318 119.914 -0.277 0.000 2.343 299 V HA -0.314 3.806 4.120 0.001 0.000 0.247 299 V C 2.574 178.484 176.094 -0.308 0.000 1.051 299 V CA 2.192 64.339 62.300 -0.254 0.000 1.036 299 V CB -0.700 30.975 31.823 -0.247 0.000 0.654 299 V HN 0.480 nan 8.190 nan 0.000 0.451 300 K N -0.495 119.671 120.400 -0.391 0.000 2.005 300 K HA -0.040 4.280 4.320 0.001 0.000 0.206 300 K C 1.794 177.926 176.600 -0.780 0.000 1.044 300 K CA 1.562 57.471 56.287 -0.630 0.000 0.942 300 K CB -0.082 31.919 32.500 -0.832 0.000 0.727 300 K HN 0.447 nan 8.250 nan 0.000 0.439 301 F N -0.042 119.725 119.950 -0.305 0.000 2.695 301 F HA 0.267 4.794 4.527 0.001 0.000 0.303 301 F C 1.883 177.504 175.800 -0.298 0.000 1.091 301 F CA 0.045 57.846 58.000 -0.332 0.000 1.300 301 F CB -0.101 38.674 39.000 -0.375 0.000 1.071 301 F HN 0.155 nan 8.300 nan 0.000 0.578 302 G N 0.812 109.526 108.800 -0.144 0.000 2.574 302 G HA2 -0.373 3.588 3.960 0.001 0.000 0.220 302 G HA3 -0.373 3.588 3.960 0.001 0.000 0.220 302 G C 1.732 176.566 174.900 -0.110 0.000 1.173 302 G CA 1.474 46.487 45.100 -0.145 0.000 0.772 302 G HN 0.438 nan 8.290 nan 0.000 0.585 303 S N -0.091 115.548 115.700 -0.102 0.000 2.727 303 S HA 0.559 5.029 4.470 0.001 0.000 0.226 303 S C 1.486 176.165 174.600 0.131 0.000 0.963 303 S CA 0.973 59.181 58.200 0.014 0.000 0.950 303 S CB 0.301 63.531 63.200 0.049 0.000 0.779 303 S HN 0.815 nan 8.310 nan 0.000 0.532 304 A N 0.452 123.282 122.820 0.017 0.000 2.150 304 A HA 0.601 4.922 4.320 0.001 0.000 0.191 304 A C 0.315 177.964 177.584 0.108 0.000 1.591 304 A CA -0.162 51.968 52.037 0.155 0.000 1.142 304 A CB 0.657 19.628 19.000 -0.048 0.000 1.326 304 A HN 0.486 nan 8.150 nan 0.000 0.470 305 I N 0.982 121.534 120.570 -0.030 0.000 2.569 305 I HA 0.350 4.520 4.170 0.001 0.000 0.290 305 I C -2.950 173.051 176.117 -0.193 0.000 1.088 305 I CA -2.391 58.852 61.300 -0.095 0.000 1.047 305 I CB 2.639 40.513 38.000 -0.209 0.000 1.237 305 I HN -0.092 nan 8.210 nan 0.000 0.421 306 P HA 0.130 nan 4.420 nan 0.000 0.266 306 P C -0.904 176.400 177.300 0.006 0.000 1.215 306 P CA 0.067 63.055 63.100 -0.186 0.000 0.763 306 P CB 0.224 31.805 31.700 -0.199 0.000 0.806 307 I N 6.250 126.832 120.570 0.021 0.000 2.328 307 I HA 0.247 4.418 4.170 0.001 0.000 0.287 307 I C -1.842 174.416 176.117 0.236 0.000 1.012 307 I CA -3.081 58.253 61.300 0.057 0.000 1.195 307 I CB 1.064 39.005 38.000 -0.099 0.000 1.350 307 I HN 0.165 nan 8.210 nan 0.000 0.464 308 P HA 0.075 nan 4.420 nan 0.000 0.269 308 P C -0.182 177.330 177.300 0.355 0.000 1.209 308 P CA -0.070 63.018 63.100 -0.021 0.000 0.776 308 P CB 0.660 32.141 31.700 -0.365 0.000 0.876 309 S N 2.161 117.953 115.700 0.153 0.000 2.632 309 S HA 0.471 4.942 4.470 0.001 0.000 0.267 309 S C 0.508 175.063 174.600 -0.075 0.000 1.276 309 S CA -0.858 57.349 58.200 0.011 0.000 0.998 309 S CB 0.405 63.567 63.200 -0.064 0.000 0.953 309 S HN 0.341 nan 8.310 nan 0.000 0.547 310 L N 0.808 121.800 121.223 -0.385 0.000 2.400 310 L HA 0.520 4.860 4.340 0.001 0.000 0.264 310 L C -1.878 174.860 176.870 -0.221 0.000 1.061 310 L CA -2.202 52.388 54.840 -0.417 0.000 0.799 310 L CB -0.127 41.565 42.059 -0.611 0.000 1.240 310 L HN 0.483 nan 8.230 nan 0.000 0.461 322 E N 0.972 121.205 120.200 0.055 0.000 2.136 322 E HA -0.317 4.033 4.350 0.001 0.000 0.208 322 E C 1.766 178.410 176.600 0.073 0.000 1.035 322 E CA 1.749 58.177 56.400 0.047 0.000 0.838 322 E CB -0.603 29.120 29.700 0.039 0.000 0.748 322 E HN 0.291 nan 8.360 nan 0.000 0.459 323 F N 2.667 122.592 119.950 -0.041 0.000 1.997 323 F HA -0.158 4.369 4.527 0.001 0.000 0.296 323 F C 2.540 178.321 175.800 -0.031 0.000 1.160 323 F CA 2.095 60.064 58.000 -0.051 0.000 1.176 323 F CB -0.481 38.486 39.000 -0.056 0.000 0.964 323 F HN 0.018 nan 8.300 nan 0.000 0.484 324 I N -1.216 119.449 120.570 0.158 0.000 2.502 324 I HA -0.236 3.935 4.170 0.001 0.000 0.258 324 I C 0.910 177.044 176.117 0.027 0.000 1.172 324 I CA 0.893 62.241 61.300 0.081 0.000 1.430 324 I CB -0.861 37.219 38.000 0.134 0.000 1.086 324 I HN -0.011 nan 8.210 nan 0.000 0.440 330 R N 0.811 121.274 120.500 -0.061 0.000 2.105 330 R HA -0.068 4.273 4.340 0.001 0.000 0.239 330 R C 2.019 178.303 176.300 -0.026 0.000 1.135 330 R CA 1.218 57.286 56.100 -0.053 0.000 0.967 330 R CB -0.446 29.783 30.300 -0.119 0.000 0.861 330 R HN 0.190 nan 8.270 nan 0.000 0.442 331 L N 1.024 122.169 121.223 -0.129 0.000 2.141 331 L HA -0.143 4.198 4.340 0.001 0.000 0.209 331 L C 2.617 179.504 176.870 0.028 0.000 1.094 331 L CA 1.396 56.129 54.840 -0.178 0.000 0.763 331 L CB -0.465 41.283 42.059 -0.519 0.000 0.908 331 L HN 0.085 nan 8.230 nan 0.000 0.437 332 Q N -0.364 119.459 119.800 0.039 0.000 2.046 332 Q HA -0.132 4.208 4.340 0.001 0.000 0.200 332 Q C 2.239 178.326 176.000 0.146 0.000 0.975 332 Q CA 2.099 57.969 55.803 0.111 0.000 0.836 332 Q CB -0.366 28.430 28.738 0.097 0.000 0.896 332 Q HN 0.430 nan 8.270 nan 0.000 0.428 333 A N -0.382 122.514 122.820 0.128 0.000 1.877 333 A HA -0.104 4.216 4.320 0.001 0.000 0.216 333 A C 1.067 178.732 177.584 0.135 0.000 1.186 333 A CA 0.898 53.008 52.037 0.122 0.000 0.620 333 A CB -1.218 17.845 19.000 0.104 0.000 0.822 333 A HN 0.613 nan 8.150 nan 0.000 0.443 340 R N 0.866 121.227 120.500 -0.231 0.000 2.319 340 R HA 0.062 4.402 4.340 0.001 0.000 0.204 340 R C 0.444 176.709 176.300 -0.059 0.000 0.954 340 R CA 0.306 56.334 56.100 -0.120 0.000 1.066 340 R CB -0.195 30.090 30.300 -0.024 0.000 0.991 340 R HN 0.559 nan 8.270 nan 0.000 0.486 341 H N 2.066 120.965 119.070 -0.286 0.000 2.594 341 H HA 0.115 4.671 4.556 0.001 0.000 0.304 341 H C -1.642 173.357 175.328 -0.549 0.000 1.068 341 H CA -2.365 53.407 56.048 -0.461 0.000 1.308 341 H CB 1.717 31.135 29.762 -0.574 0.000 1.409 341 H HN -0.103 nan 8.280 nan 0.000 0.460 342 P HA -0.189 nan 4.420 nan 0.000 0.217 342 P C 1.239 178.244 177.300 -0.491 0.000 1.148 342 P CA 0.900 63.621 63.100 -0.633 0.000 0.834 342 P CB 0.657 31.766 31.700 -0.985 0.000 0.783 343 V N -0.040 119.549 119.914 -0.542 0.000 2.436 343 V HA -0.100 4.020 4.120 0.001 0.000 0.240 343 V C 2.737 178.453 176.094 -0.630 0.000 1.040 343 V CA 0.915 62.852 62.300 -0.605 0.000 1.052 343 V CB -0.810 30.443 31.823 -0.949 0.000 0.707 343 V HN -0.092 nan 8.190 nan 0.000 0.469 344 I N 1.838 121.943 120.570 -0.774 0.000 2.091 344 I HA -0.253 3.917 4.170 0.001 0.000 0.239 344 I C 2.856 178.640 176.117 -0.554 0.000 1.061 344 I CA 2.391 63.124 61.300 -0.945 0.000 1.317 344 I CB -1.730 35.630 38.000 -1.068 0.000 1.031 344 I HN 0.540 nan 8.210 nan 0.000 0.401 345 S N 0.709 116.156 115.700 -0.422 0.000 2.407 345 S HA -0.201 4.269 4.470 0.001 0.000 0.235 345 S C 1.437 176.285 174.600 0.413 0.000 1.036 345 S CA 1.267 59.545 58.200 0.130 0.000 1.013 345 S CB -0.506 62.738 63.200 0.074 0.000 0.820 345 S HN 0.514 nan 8.310 nan 0.000 0.476 346 E N 1.904 122.178 120.200 0.123 0.000 2.444 346 E HA 0.155 4.506 4.350 0.001 0.000 0.191 346 E C 0.239 176.898 176.600 0.098 0.000 1.041 346 E CA 0.133 56.607 56.400 0.123 0.000 0.883 346 E CB 0.434 30.156 29.700 0.037 0.000 1.024 346 E HN 0.763 nan 8.360 nan 0.000 0.470 347 S N -0.074 115.692 115.700 0.111 0.000 2.562 347 S HA 0.218 4.689 4.470 0.001 0.000 0.275 347 S C 1.097 175.823 174.600 0.211 0.000 1.281 347 S CA -0.688 57.607 58.200 0.159 0.000 1.045 347 S CB 2.346 65.661 63.200 0.192 0.000 0.962 347 S HN 0.001 nan 8.310 nan 0.000 0.503 348 E N 0.786 121.087 120.200 0.168 0.000 2.049 348 E HA -0.182 4.169 4.350 0.001 0.000 0.198 348 E C 2.006 178.720 176.600 0.191 0.000 1.007 348 E CA 1.664 58.152 56.400 0.146 0.000 0.809 348 E CB -0.314 29.446 29.700 0.100 0.000 0.749 348 E HN 0.623 nan 8.360 nan 0.000 0.450 349 V N 0.728 120.763 119.914 0.200 0.000 2.287 349 V HA -0.262 3.858 4.120 0.001 0.000 0.248 349 V C 2.054 178.353 176.094 0.342 0.000 1.053 349 V CA 2.113 64.555 62.300 0.238 0.000 1.027 349 V CB -0.475 31.431 31.823 0.137 0.000 0.646 349 V HN 0.288 nan 8.190 nan 0.000 0.447 350 F N 0.778 120.821 119.950 0.156 0.000 2.146 350 F HA -0.100 4.427 4.527 0.001 0.000 0.298 350 F C 2.486 178.453 175.800 0.279 0.000 1.096 350 F CA 2.128 60.229 58.000 0.168 0.000 1.275 350 F CB -0.533 38.511 39.000 0.072 0.000 1.008 350 F HN 0.222 nan 8.300 nan 0.000 0.480 351 Q N 0.268 120.188 119.800 0.200 0.000 2.002 351 Q HA -0.266 4.074 4.340 0.001 0.000 0.204 351 Q C 2.224 178.297 176.000 0.123 0.000 0.988 351 Q CA 2.182 58.034 55.803 0.081 0.000 0.843 351 Q CB -0.827 27.978 28.738 0.112 0.000 0.908 351 Q HN 0.573 nan 8.270 nan 0.000 0.420 352 Q N -0.249 119.668 119.800 0.195 0.000 2.181 352 Q HA -0.158 4.182 4.340 0.001 0.000 0.205 352 Q C 1.829 178.041 176.000 0.353 0.000 0.980 352 Q CA 1.105 57.052 55.803 0.240 0.000 0.862 352 Q CB -0.278 28.583 28.738 0.205 0.000 0.905 352 Q HN 0.270 nan 8.270 nan 0.000 0.429 353 F N 0.651 120.730 119.950 0.215 0.000 2.202 353 F HA -0.185 4.342 4.527 0.001 0.000 0.301 353 F C 1.531 177.512 175.800 0.302 0.000 1.082 353 F CA 1.128 59.294 58.000 0.277 0.000 1.313 353 F CB 0.156 39.282 39.000 0.211 0.000 1.024 353 F HN -0.012 nan 8.300 nan 0.000 0.495 354 L N -0.321 121.093 121.223 0.318 0.000 2.209 354 L HA -0.038 4.303 4.340 0.001 0.000 0.207 354 L C -0.193 176.799 176.870 0.205 0.000 1.094 354 L CA 0.732 55.700 54.840 0.213 0.000 0.790 354 L CB -0.410 41.668 42.059 0.032 0.000 0.932 354 L HN 0.200 nan 8.230 nan 0.000 0.447 355 N N 0.117 118.950 118.700 0.223 0.000 2.762 355 N HA 0.307 5.048 4.740 0.001 0.000 0.252 355 N C -0.909 174.735 175.510 0.223 0.000 1.269 355 N CA -0.521 52.614 53.050 0.142 0.000 0.799 355 N CB 0.263 38.777 38.487 0.046 0.000 1.173 355 N HN 0.086 nan 8.380 nan 0.000 0.516 356 F N -1.440 118.518 119.950 0.012 0.000 2.493 356 F HA 0.616 5.143 4.527 0.001 0.000 0.329 356 F C 0.833 176.625 175.800 -0.012 0.000 1.126 356 F CA -1.282 56.744 58.000 0.043 0.000 0.937 356 F CB 1.764 40.850 39.000 0.143 0.000 1.146 356 F HN -0.063 nan 8.300 nan 0.000 0.442 357 R N 1.223 121.654 120.500 -0.115 0.000 2.275 357 R HA 0.112 4.452 4.340 0.001 0.000 0.199 357 R C -0.612 175.580 176.300 -0.181 0.000 0.989 357 R CA 0.924 56.904 56.100 -0.202 0.000 1.016 357 R CB -0.255 29.992 30.300 -0.088 0.000 0.918 357 R HN 0.894 nan 8.270 nan 0.000 0.473 358 D N -1.945 118.435 120.400 -0.033 0.000 2.710 358 D HA 0.004 4.645 4.640 0.001 0.000 0.276 358 D C -0.167 176.278 176.300 0.242 0.000 1.267 358 D CA -0.630 53.395 54.000 0.042 0.000 0.772 358 D CB 0.652 41.464 40.800 0.020 0.000 1.299 358 D HN -0.340 nan 8.370 nan 0.000 0.421 359 E N 0.622 120.943 120.200 0.202 0.000 2.147 359 E HA -0.198 4.153 4.350 0.001 0.000 0.199 359 E C 1.574 178.313 176.600 0.232 0.000 1.005 359 E CA 1.486 58.043 56.400 0.262 0.000 0.810 359 E CB -0.083 29.715 29.700 0.164 0.000 0.736 359 E HN 0.427 nan 8.360 nan 0.000 0.460 360 K N 0.653 121.142 120.400 0.148 0.000 1.978 360 K HA -0.149 4.172 4.320 0.001 0.000 0.214 360 K C 2.247 178.909 176.600 0.104 0.000 1.049 360 K CA 1.247 57.591 56.287 0.095 0.000 0.939 360 K CB -0.246 32.291 32.500 0.063 0.000 0.721 360 K HN 0.132 nan 8.250 nan 0.000 0.441 361 E N 0.230 120.520 120.200 0.149 0.000 2.070 361 E HA -0.243 4.107 4.350 0.001 0.000 0.197 361 E C 1.765 178.468 176.600 0.172 0.000 1.004 361 E CA 1.309 57.805 56.400 0.160 0.000 0.805 361 E CB -0.193 29.636 29.700 0.214 0.000 0.744 361 E HN 0.473 nan 8.360 nan 0.000 0.451 362 W N 1.738 123.082 121.300 0.072 0.000 2.322 362 W HA -0.261 4.400 4.660 0.001 0.000 0.326 362 W C 1.846 178.232 176.519 -0.221 0.000 1.224 362 W CA 1.425 58.668 57.345 -0.171 0.000 1.257 362 W CB -0.259 29.058 29.460 -0.238 0.000 1.174 362 W HN -0.064 nan 8.180 nan 0.000 0.460 363 K N -0.251 119.960 120.400 -0.315 0.000 2.286 363 K HA -0.165 4.155 4.320 0.001 0.000 0.203 363 K C 1.970 178.359 176.600 -0.350 0.000 1.045 363 K CA 2.011 58.032 56.287 -0.443 0.000 0.935 363 K CB -0.230 32.181 32.500 -0.147 0.000 0.737 363 K HN 0.173 nan 8.250 nan 0.000 0.460 364 T N -0.298 114.129 114.554 -0.212 0.000 2.706 364 T HA -0.070 4.280 4.350 0.001 0.000 0.255 364 T C 1.923 176.516 174.700 -0.177 0.000 1.048 364 T CA 1.373 63.390 62.100 -0.139 0.000 1.153 364 T CB -0.553 68.284 68.868 -0.051 0.000 0.865 364 T HN 0.427 nan 8.240 nan 0.000 0.414 365 G N 1.506 110.197 108.800 -0.182 0.000 2.503 365 G HA2 -0.314 3.646 3.960 0.001 0.000 0.221 365 G HA3 -0.314 3.646 3.960 0.001 0.000 0.221 365 G C 1.516 176.281 174.900 -0.225 0.000 1.131 365 G CA 1.452 46.464 45.100 -0.146 0.000 0.756 365 G HN 0.481 nan 8.290 nan 0.000 0.572 366 K N 0.212 120.244 120.400 -0.614 0.000 2.057 366 K HA -0.050 4.270 4.320 0.001 0.000 0.207 366 K C 2.510 179.030 176.600 -0.132 0.000 1.049 366 K CA 1.208 57.083 56.287 -0.686 0.000 0.931 366 K CB -0.181 31.445 32.500 -1.457 0.000 0.714 366 K HN 0.279 nan 8.250 nan 0.000 0.440 367 R N 0.672 121.062 120.500 -0.182 0.000 2.090 367 R HA -0.096 4.244 4.340 0.001 0.000 0.228 367 R C 2.164 178.450 176.300 -0.024 0.000 1.110 367 R CA 1.439 57.495 56.100 -0.074 0.000 0.973 367 R CB -0.014 30.230 30.300 -0.093 0.000 0.869 367 R HN 0.080 nan 8.270 nan 0.000 0.440 368 K N -0.039 120.344 120.400 -0.028 0.000 2.057 368 K HA -0.078 4.242 4.320 0.001 0.000 0.206 368 K C 1.891 178.494 176.600 0.004 0.000 1.050 368 K CA 1.322 57.603 56.287 -0.010 0.000 0.935 368 K CB -0.101 32.395 32.500 -0.007 0.000 0.715 368 K HN 0.219 nan 8.250 nan 0.000 0.439 369 A N 1.156 124.006 122.820 0.049 0.000 1.902 369 A HA -0.175 4.145 4.320 0.001 0.000 0.217 369 A C 1.799 179.354 177.584 -0.048 0.000 1.181 369 A CA 1.616 53.666 52.037 0.023 0.000 0.623 369 A CB -0.425 18.652 19.000 0.128 0.000 0.818 369 A HN 0.437 nan 8.150 nan 0.000 0.443 370 E N -0.982 119.235 120.200 0.027 0.000 2.268 370 E HA -0.097 4.254 4.350 0.001 0.000 0.195 370 E C 1.567 178.141 176.600 -0.043 0.000 0.995 370 E CA 0.709 57.101 56.400 -0.013 0.000 0.836 370 E CB 0.008 29.752 29.700 0.073 0.000 0.763 370 E HN 0.488 nan 8.360 nan 0.000 0.491 371 R N 0.496 120.976 120.500 -0.035 0.000 2.468 371 R HA 0.037 4.377 4.340 0.001 0.000 0.280 371 R C -0.150 176.116 176.300 -0.057 0.000 0.963 371 R CA -0.128 55.947 56.100 -0.043 0.000 1.083 371 R CB 0.498 30.781 30.300 -0.029 0.000 1.200 371 R HN -0.068 nan 8.270 nan 0.000 0.541 372 D N 2.414 122.769 120.400 -0.075 0.000 2.441 372 D HA -0.071 4.570 4.640 0.001 0.000 0.243 372 D C 0.844 177.075 176.300 -0.114 0.000 1.257 372 D CA 0.096 54.041 54.000 -0.092 0.000 1.027 372 D CB 0.620 41.351 40.800 -0.114 0.000 1.084 372 D HN 0.180 nan 8.370 nan 0.000 0.514 373 E N 3.327 123.475 120.200 -0.087 0.000 2.533 373 E HA -0.150 4.201 4.350 0.001 0.000 0.203 373 E C 0.593 177.131 176.600 -0.103 0.000 1.101 373 E CA 0.129 56.478 56.400 -0.086 0.000 0.894 373 E CB -0.434 29.233 29.700 -0.056 0.000 0.843 373 E HN 0.534 nan 8.360 nan 0.000 0.552 374 L N 1.304 122.449 121.223 -0.130 0.000 2.719 374 L HA 0.427 4.768 4.340 0.001 0.000 0.236 374 L C 0.122 176.841 176.870 -0.251 0.000 1.285 374 L CA -0.296 54.451 54.840 -0.155 0.000 1.222 374 L CB -0.059 41.918 42.059 -0.135 0.000 1.493 374 L HN 0.146 nan 8.230 nan 0.000 0.415 375 A N -0.182 122.492 122.820 -0.244 0.000 2.539 375 A HA 0.911 5.232 4.320 0.001 0.000 0.272 375 A C 0.641 178.059 177.584 -0.277 0.000 1.286 375 A CA 0.097 51.942 52.037 -0.321 0.000 0.792 375 A CB 0.398 19.222 19.000 -0.293 0.000 1.355 375 A HN 0.544 nan 8.150 nan 0.000 0.472 376 G N -1.490 107.143 108.800 -0.278 0.000 2.634 376 G HA2 -0.094 3.866 3.960 0.001 0.000 0.309 376 G HA3 -0.094 3.866 3.960 0.001 0.000 0.309 376 G C 0.586 175.343 174.900 -0.238 0.000 1.265 376 G CA 0.669 45.643 45.100 -0.209 0.000 0.998 376 G HN 1.750 nan 8.290 nan 0.000 0.551 380 F N 2.049 121.827 119.950 -0.287 0.000 2.236 380 F HA -0.171 4.356 4.527 0.001 0.000 0.302 380 F C 2.753 178.507 175.800 -0.077 0.000 1.073 380 F CA 1.671 59.540 58.000 -0.218 0.000 1.336 380 F CB -1.190 37.549 39.000 -0.434 0.000 1.040 380 F HN 0.286 nan 8.300 nan 0.000 0.507 381 S N -1.054 114.685 115.700 0.066 0.000 2.442 381 S HA -0.122 4.349 4.470 0.001 0.000 0.236 381 S C 1.259 175.939 174.600 0.133 0.000 1.007 381 S CA 0.798 59.145 58.200 0.246 0.000 0.965 381 S CB -1.388 61.946 63.200 0.224 0.000 0.773 381 S HN 0.460 nan 8.310 nan 0.000 0.504 385 P HA 0.186 nan 4.420 nan 0.000 0.276 385 P C -0.462 176.691 177.300 -0.246 0.000 1.253 385 P CA -0.123 62.843 63.100 -0.223 0.000 0.766 385 P CB 0.555 31.977 31.700 -0.463 0.000 0.845 386 E N 2.394 122.482 120.200 -0.187 0.000 1.979 386 E HA 0.472 4.823 4.350 0.001 0.000 0.285 386 E C 0.026 176.524 176.600 -0.169 0.000 1.188 386 E CA -0.245 56.076 56.400 -0.131 0.000 1.214 386 E CB 0.035 29.698 29.700 -0.061 0.000 1.210 386 E HN 0.511 nan 8.360 nan 0.000 0.477 387 A N 2.514 125.194 122.820 -0.234 0.000 2.544 387 A HA 0.504 4.824 4.320 0.001 0.000 0.291 387 A C -2.809 174.706 177.584 -0.115 0.000 1.055 387 A CA -1.363 50.569 52.037 -0.175 0.000 0.651 387 A CB 0.595 19.458 19.000 -0.228 0.000 1.296 387 A HN 0.170 nan 8.150 nan 0.000 0.431 388 P HA 0.329 nan 4.420 nan 0.000 0.271 388 P C -0.941 176.451 177.300 0.153 0.000 1.216 388 P CA 0.090 63.229 63.100 0.066 0.000 0.776 388 P CB 0.309 32.055 31.700 0.076 0.000 0.881 389 D N 1.600 122.067 120.400 0.113 0.000 2.449 389 D HA 0.053 4.693 4.640 0.001 0.000 0.236 389 D C 0.710 177.105 176.300 0.159 0.000 1.149 389 D CA 0.370 54.465 54.000 0.158 0.000 0.878 389 D CB 0.395 41.242 40.800 0.078 0.000 1.198 389 D HN 0.181 nan 8.370 nan 0.000 0.446 390 L N 1.114 122.432 121.223 0.158 0.000 2.567 390 L HA 0.301 4.642 4.340 0.001 0.000 0.238 390 L C 0.220 177.099 176.870 0.015 0.000 1.168 390 L CA -0.686 54.177 54.840 0.038 0.000 0.817 390 L CB 0.457 42.467 42.059 -0.082 0.000 1.409 390 L HN 0.320 nan 8.230 nan 0.000 0.502 391 D N -0.809 119.583 120.400 -0.013 0.000 2.340 391 D HA 0.292 4.932 4.640 0.001 0.000 0.240 391 D C 0.401 176.689 176.300 -0.020 0.000 1.001 391 D CA -0.765 53.228 54.000 -0.011 0.000 0.888 391 D CB 1.603 42.397 40.800 -0.010 0.000 1.310 391 D HN 0.132 nan 8.370 nan 0.000 0.474 392 L N 1.462 122.676 121.223 -0.016 0.000 2.351 392 L HA -0.158 4.183 4.340 0.001 0.000 0.220 392 L C 1.484 178.344 176.870 -0.017 0.000 1.127 392 L CA 1.372 56.202 54.840 -0.017 0.000 0.786 392 L CB -0.312 41.739 42.059 -0.013 0.000 0.914 392 L HN 0.577 nan 8.230 nan 0.000 0.443 393 V N -2.437 117.466 119.914 -0.018 0.000 2.256 393 V HA -0.201 3.919 4.120 0.001 0.000 0.240 393 V C 2.306 178.385 176.094 -0.025 0.000 1.036 393 V CA 1.572 63.861 62.300 -0.018 0.000 1.008 393 V CB -1.153 30.660 31.823 -0.016 0.000 0.648 393 V HN 0.447 nan 8.190 nan 0.000 0.453 394 E N 0.500 120.679 120.200 -0.034 0.000 2.058 394 E HA -0.208 4.143 4.350 0.001 0.000 0.194 394 E C 2.189 178.756 176.600 -0.054 0.000 0.997 394 E CA 1.915 58.286 56.400 -0.048 0.000 0.801 394 E CB -0.260 29.401 29.700 -0.064 0.000 0.746 394 E HN 0.626 nan 8.360 nan 0.000 0.450 395 I N 0.899 121.436 120.570 -0.056 0.000 2.145 395 I HA -0.335 3.835 4.170 0.001 0.000 0.244 395 I C 2.598 178.702 176.117 -0.021 0.000 1.075 395 I CA 1.599 62.869 61.300 -0.049 0.000 1.332 395 I CB -0.377 37.599 38.000 -0.039 0.000 1.033 395 I HN 0.287 nan 8.210 nan 0.000 0.410 396 E N 0.465 120.656 120.200 -0.015 0.000 2.031 396 E HA -0.305 4.045 4.350 0.001 0.000 0.193 396 E C 2.144 178.741 176.600 -0.005 0.000 0.994 396 E CA 1.740 58.138 56.400 -0.003 0.000 0.800 396 E CB 0.003 29.701 29.700 -0.003 0.000 0.752 396 E HN 0.573 nan 8.360 nan 0.000 0.447 397 Q N 0.943 120.734 119.800 -0.014 0.000 2.124 397 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 397 Q C 1.865 177.852 176.000 -0.021 0.000 0.977 397 Q CA 1.736 57.529 55.803 -0.016 0.000 0.850 397 Q CB -0.275 28.450 28.738 -0.021 0.000 0.901 397 Q HN -0.053 nan 8.270 nan 0.000 0.429 398 K N 0.597 120.977 120.400 -0.032 0.000 2.026 398 K HA -0.111 4.209 4.320 0.001 0.000 0.208 398 K C 2.115 178.699 176.600 -0.026 0.000 1.048 398 K CA 1.506 57.768 56.287 -0.042 0.000 0.929 398 K CB -1.087 31.374 32.500 -0.065 0.000 0.713 398 K HN 0.471 nan 8.250 nan 0.000 0.439 399 C N 0.882 120.176 119.300 -0.009 0.000 2.432 399 C HA -0.058 4.402 4.460 0.001 0.000 0.277 399 C C 2.359 177.351 174.990 0.004 0.000 1.249 399 C CA 1.030 60.050 59.018 0.003 0.000 1.725 399 C CB -0.883 26.880 27.740 0.038 0.000 2.028 399 C HN 0.511 nan 8.230 nan 0.000 0.477 400 E N 0.876 121.080 120.200 0.007 0.000 2.049 400 E HA -0.161 4.189 4.350 0.001 0.000 0.198 400 E C 2.520 179.127 176.600 0.012 0.000 1.007 400 E CA 1.744 58.151 56.400 0.011 0.000 0.809 400 E CB -0.905 28.800 29.700 0.008 0.000 0.749 400 E HN 0.764 nan 8.360 nan 0.000 0.450 401 A N 0.915 123.738 122.820 0.005 0.000 1.884 401 A HA -0.226 4.094 4.320 0.001 0.000 0.219 401 A C 2.648 180.252 177.584 0.033 0.000 1.197 401 A CA 2.172 54.218 52.037 0.014 0.000 0.637 401 A CB -0.952 18.041 19.000 -0.012 0.000 0.827 401 A HN 0.174 nan 8.150 nan 0.000 0.450 402 V N -0.259 119.656 119.914 0.002 0.000 2.469 402 V HA -0.198 3.923 4.120 0.001 0.000 0.251 402 V C 2.704 178.784 176.094 -0.023 0.000 1.064 402 V CA 1.989 64.276 62.300 -0.022 0.000 1.066 402 V CB -1.351 30.442 31.823 -0.050 0.000 0.667 402 V HN 0.665 nan 8.190 nan 0.000 0.461 403 G N -0.802 107.999 108.800 0.003 0.000 2.403 403 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 403 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 403 G C 1.629 176.536 174.900 0.010 0.000 1.154 403 G CA 0.743 45.847 45.100 0.007 0.000 0.784 403 G HN 0.480 nan 8.290 nan 0.000 0.538 404 K N -0.587 119.831 120.400 0.031 0.000 2.097 404 K HA -0.013 4.307 4.320 0.001 0.000 0.205 404 K C 2.043 178.663 176.600 0.034 0.000 1.050 404 K CA 0.791 57.095 56.287 0.029 0.000 0.938 404 K CB -0.243 32.279 32.500 0.037 0.000 0.718 404 K HN 0.288 nan 8.250 nan 0.000 0.442 405 F N 1.496 121.407 119.950 -0.065 0.000 2.098 405 F HA -0.181 4.346 4.527 0.001 0.000 0.294 405 F C 2.374 178.116 175.800 -0.097 0.000 1.107 405 F CA 2.101 60.067 58.000 -0.056 0.000 1.234 405 F CB -0.655 38.331 39.000 -0.023 0.000 1.002 405 F HN 0.105 nan 8.300 nan 0.000 0.472 406 T N -1.502 113.039 114.554 -0.021 0.000 2.746 406 T HA -0.242 4.109 4.350 0.001 0.000 0.267 406 T C 1.974 176.583 174.700 -0.151 0.000 1.039 406 T CA 1.618 63.594 62.100 -0.207 0.000 1.142 406 T CB -0.528 68.069 68.868 -0.451 0.000 0.866 406 T HN 0.097 nan 8.240 nan 0.000 0.444 407 K N 2.636 122.980 120.400 -0.093 0.000 2.032 407 K HA 0.234 4.554 4.320 0.001 0.000 0.209 407 K C 1.293 177.839 176.600 -0.091 0.000 1.048 407 K CA 1.004 57.258 56.287 -0.055 0.000 0.927 407 K CB -1.104 31.380 32.500 -0.026 0.000 0.712 407 K HN 0.615 nan 8.250 nan 0.000 0.441 411 D N 0.181 120.562 120.400 -0.032 0.000 2.183 411 D HA 0.113 4.753 4.640 0.001 0.000 0.203 411 D C 2.044 178.322 176.300 -0.036 0.000 0.969 411 D CA 1.564 55.548 54.000 -0.028 0.000 0.842 411 D CB -0.315 40.464 40.800 -0.035 0.000 0.957 411 D HN 0.369 nan 8.370 nan 0.000 0.484 412 G N 0.096 108.859 108.800 -0.062 0.000 2.403 412 G HA2 -0.153 3.807 3.960 0.001 0.000 0.216 412 G HA3 -0.153 3.807 3.960 0.001 0.000 0.216 412 G C 1.713 176.590 174.900 -0.038 0.000 1.154 412 G CA 0.390 45.451 45.100 -0.065 0.000 0.784 412 G HN 0.210 nan 8.290 nan 0.000 0.538 413 V N 0.591 120.495 119.914 -0.017 0.000 2.453 413 V HA -0.092 4.028 4.120 0.001 0.000 0.247 413 V C 2.714 178.809 176.094 0.002 0.000 1.048 413 V CA 1.872 64.185 62.300 0.022 0.000 1.049 413 V CB -0.324 31.552 31.823 0.088 0.000 0.672 413 V HN 0.308 nan 8.190 nan 0.000 0.457 414 K N -0.055 120.346 120.400 0.002 0.000 2.097 414 K HA -0.229 4.092 4.320 0.001 0.000 0.206 414 K C 2.228 178.822 176.600 -0.011 0.000 1.049 414 K CA 1.669 57.953 56.287 -0.005 0.000 0.933 414 K CB -0.127 32.378 32.500 0.008 0.000 0.717 414 K HN 0.567 nan 8.250 nan 0.000 0.442 415 E N 0.919 121.112 120.200 -0.011 0.000 2.072 415 E HA -0.207 4.143 4.350 0.001 0.000 0.191 415 E C 2.018 178.612 176.600 -0.009 0.000 0.985 415 E CA 0.792 57.187 56.400 -0.009 0.000 0.801 415 E CB 0.040 29.732 29.700 -0.014 0.000 0.750 415 E HN 0.099 nan 8.360 nan 0.000 0.452 416 L N 0.992 122.206 121.223 -0.015 0.000 2.083 416 L HA -0.107 4.234 4.340 0.001 0.000 0.209 416 L C 2.167 179.023 176.870 -0.024 0.000 1.083 416 L CA 1.384 56.214 54.840 -0.018 0.000 0.752 416 L CB -0.348 41.703 42.059 -0.012 0.000 0.899 416 L HN 0.235 nan 8.230 nan 0.000 0.433 417 L N -1.466 119.730 121.223 -0.045 0.000 2.201 417 L HA -0.173 4.168 4.340 0.001 0.000 0.212 417 L C 2.177 179.036 176.870 -0.019 0.000 1.105 417 L CA 1.357 56.148 54.840 -0.080 0.000 0.775 417 L CB -0.474 41.481 42.059 -0.172 0.000 0.913 417 L HN 0.305 nan 8.230 nan 0.000 0.440 418 T N -0.828 113.725 114.554 -0.001 0.000 2.735 418 T HA -0.144 4.206 4.350 0.001 0.000 0.256 418 T C 1.906 176.634 174.700 0.048 0.000 1.042 418 T CA 1.548 63.662 62.100 0.023 0.000 1.147 418 T CB -0.225 68.653 68.868 0.017 0.000 0.865 418 T HN 0.316 nan 8.240 nan 0.000 0.421 419 V N 0.919 120.858 119.914 0.042 0.000 2.490 419 V HA 0.005 4.125 4.120 0.001 0.000 0.250 419 V C 2.489 178.650 176.094 0.113 0.000 1.061 419 V CA 2.059 64.396 62.300 0.062 0.000 1.064 419 V CB -1.585 30.256 31.823 0.031 0.000 0.670 419 V HN 0.461 nan 8.190 nan 0.000 0.461 420 G N -0.512 108.348 108.800 0.100 0.000 2.421 420 G HA2 -0.315 3.646 3.960 0.001 0.000 0.216 420 G HA3 -0.315 3.646 3.960 0.001 0.000 0.216 420 G C 1.543 176.606 174.900 0.271 0.000 1.171 420 G CA 1.049 46.248 45.100 0.165 0.000 0.775 420 G HN 0.567 nan 8.290 nan 0.000 0.543 421 Q N 0.651 120.571 119.800 0.200 0.000 2.084 421 Q HA -0.040 4.300 4.340 0.001 0.000 0.202 421 Q C 2.337 178.457 176.000 0.201 0.000 0.978 421 Q CA 1.891 57.806 55.803 0.187 0.000 0.844 421 Q CB -0.384 28.395 28.738 0.069 0.000 0.898 421 Q HN 0.667 nan 8.270 nan 0.000 0.426 422 E N -1.064 119.236 120.200 0.168 0.000 2.023 422 E HA -0.247 4.104 4.350 0.001 0.000 0.196 422 E C 1.955 178.692 176.600 0.228 0.000 1.003 422 E CA 1.333 57.830 56.400 0.161 0.000 0.809 422 E CB -0.340 29.437 29.700 0.128 0.000 0.755 422 E HN 0.504 nan 8.360 nan 0.000 0.449 423 H N -0.379 118.778 119.070 0.146 0.000 2.457 423 H HA -0.186 4.370 4.556 0.001 0.000 0.297 423 H C 1.596 177.041 175.328 0.195 0.000 1.092 423 H CA 1.520 57.654 56.048 0.143 0.000 1.309 423 H CB -0.142 29.690 29.762 0.117 0.000 1.382 423 H HN 0.329 nan 8.280 nan 0.000 0.535 424 W N 1.899 123.201 121.300 0.002 0.000 2.407 424 W HA -0.108 4.552 4.660 0.001 0.000 0.305 424 W C 1.734 178.224 176.519 -0.048 0.000 1.196 424 W CA 1.526 58.839 57.345 -0.053 0.000 1.311 424 W CB -0.256 29.209 29.460 0.009 0.000 1.135 424 W HN 0.227 nan 8.180 nan 0.000 0.514 425 K N -0.012 120.576 120.400 0.313 0.000 2.063 425 K HA -0.248 4.072 4.320 0.001 0.000 0.208 425 K C 2.094 178.776 176.600 0.137 0.000 1.048 425 K CA 1.834 58.228 56.287 0.178 0.000 0.928 425 K CB -0.436 32.124 32.500 0.100 0.000 0.713 425 K HN -0.075 nan 8.250 nan 0.000 0.442 426 R N 1.130 121.696 120.500 0.110 0.000 2.083 426 R HA -0.117 4.224 4.340 0.001 0.000 0.237 426 R C 2.139 178.461 176.300 0.037 0.000 1.137 426 R CA 1.892 58.037 56.100 0.074 0.000 0.951 426 R CB -0.611 29.750 30.300 0.102 0.000 0.851 426 R HN 0.250 nan 8.270 nan 0.000 0.434 427 C N -0.516 118.753 119.300 -0.051 0.000 2.437 427 C HA 0.023 4.484 4.460 0.001 0.000 0.283 427 C C 2.106 177.099 174.990 0.004 0.000 1.424 427 C CA 1.192 60.161 59.018 -0.082 0.000 1.782 427 C CB -1.001 26.563 27.740 -0.293 0.000 1.833 427 C HN 0.729 nan 8.230 nan 0.000 0.532 428 T N -3.269 111.332 114.554 0.078 0.000 3.044 428 T HA 0.370 4.720 4.350 0.001 0.000 0.260 428 T C 1.119 175.878 174.700 0.098 0.000 1.019 428 T CA 0.826 62.994 62.100 0.114 0.000 0.921 428 T CB 0.358 69.363 68.868 0.227 0.000 1.053 428 T HN 0.460 nan 8.240 nan 0.000 0.533 429 G N 2.415 111.267 108.800 0.086 0.000 2.560 429 G HA2 0.399 4.359 3.960 0.001 0.000 0.212 429 G HA3 0.399 4.359 3.960 0.001 0.000 0.212 429 G C -1.297 173.640 174.900 0.061 0.000 2.038 429 G CA -0.102 45.039 45.100 0.069 0.000 0.728 429 G HN 0.235 nan 8.290 nan 0.000 0.784 430 P HA -0.092 nan 4.420 nan 0.000 0.210 430 P C 2.203 179.527 177.300 0.041 0.000 1.189 430 P CA 1.004 64.128 63.100 0.039 0.000 0.920 430 P CB -0.165 31.555 31.700 0.032 0.000 0.782 431 L N 1.082 122.334 121.223 0.049 0.000 2.058 431 L HA -0.166 4.174 4.340 0.001 0.000 0.226 431 L C -0.701 176.248 176.870 0.132 0.000 1.089 431 L CA 3.066 57.940 54.840 0.056 0.000 0.799 431 L CB -2.579 39.551 42.059 0.119 0.000 0.900 431 L HN 0.032 nan 8.230 nan 0.000 0.442 432 P HA -0.162 nan 4.420 nan 0.000 0.216 432 P C 1.403 178.815 177.300 0.187 0.000 1.153 432 P CA 1.739 64.980 63.100 0.236 0.000 0.848 432 P CB -0.069 31.720 31.700 0.147 0.000 0.787 433 K N -0.302 120.160 120.400 0.104 0.000 2.147 433 K HA -0.178 4.142 4.320 0.001 0.000 0.205 433 K C 2.041 178.669 176.600 0.046 0.000 1.049 433 K CA 1.339 57.668 56.287 0.070 0.000 0.936 433 K CB -0.308 32.218 32.500 0.043 0.000 0.722 433 K HN 0.219 nan 8.250 nan 0.000 0.446 434 E N 0.087 120.284 120.200 -0.004 0.000 2.031 434 E HA -0.173 4.177 4.350 0.001 0.000 0.193 434 E C 1.796 178.357 176.600 -0.066 0.000 0.994 434 E CA 1.453 57.798 56.400 -0.092 0.000 0.800 434 E CB -0.130 29.443 29.700 -0.211 0.000 0.752 434 E HN 0.330 nan 8.360 nan 0.000 0.447 435 Y N 0.432 120.770 120.300 0.063 0.000 2.165 435 Y HA -0.292 4.258 4.550 0.001 0.000 0.286 435 Y C 2.639 178.590 175.900 0.085 0.000 1.155 435 Y CA 1.317 59.481 58.100 0.106 0.000 1.164 435 Y CB -0.190 38.388 38.460 0.196 0.000 0.978 435 Y HN 0.102 nan 8.280 nan 0.000 0.513 436 Q N 1.203 121.147 119.800 0.240 0.000 2.061 436 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 436 Q C 1.855 177.908 176.000 0.088 0.000 0.984 436 Q CA 2.038 57.928 55.803 0.146 0.000 0.846 436 Q CB -0.194 28.610 28.738 0.109 0.000 0.902 436 Q HN 0.336 nan 8.270 nan 0.000 0.421 437 K N -0.336 120.095 120.400 0.051 0.000 2.097 437 K HA -0.100 4.220 4.320 0.001 0.000 0.206 437 K C 2.119 178.715 176.600 -0.007 0.000 1.049 437 K CA 1.522 57.816 56.287 0.013 0.000 0.933 437 K CB -0.208 32.286 32.500 -0.010 0.000 0.717 437 K HN 0.314 nan 8.250 nan 0.000 0.442 438 I N 0.398 120.955 120.570 -0.022 0.000 2.202 438 I HA -0.177 3.993 4.170 0.001 0.000 0.242 438 I C 2.534 178.628 176.117 -0.038 0.000 1.091 438 I CA 1.261 62.511 61.300 -0.083 0.000 1.368 438 I CB -0.804 37.072 38.000 -0.208 0.000 1.058 438 I HN 0.265 nan 8.210 nan 0.000 0.410 439 G N 1.565 110.400 108.800 0.058 0.000 2.491 439 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 439 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 439 G C 1.730 176.664 174.900 0.057 0.000 1.180 439 G CA 0.751 45.920 45.100 0.115 0.000 0.774 439 G HN 0.194 nan 8.290 nan 0.000 0.562 440 K N 1.068 121.491 120.400 0.038 0.000 2.009 440 K HA -0.034 4.286 4.320 0.001 0.000 0.210 440 K C 2.946 179.541 176.600 -0.009 0.000 1.049 440 K CA 1.278 57.574 56.287 0.016 0.000 0.929 440 K CB -1.169 31.338 32.500 0.013 0.000 0.714 440 K HN 0.269 nan 8.250 nan 0.000 0.440 441 A N 2.015 124.822 122.820 -0.022 0.000 1.884 441 A HA -0.214 4.106 4.320 0.001 0.000 0.219 441 A C 2.457 180.003 177.584 -0.064 0.000 1.197 441 A CA 1.877 53.887 52.037 -0.046 0.000 0.637 441 A CB -0.971 17.996 19.000 -0.055 0.000 0.827 441 A HN 0.233 nan 8.150 nan 0.000 0.450 442 L N -1.131 120.064 121.223 -0.047 0.000 2.012 442 L HA -0.302 4.039 4.340 0.001 0.000 0.210 442 L C 2.995 179.829 176.870 -0.060 0.000 1.073 442 L CA 1.956 56.768 54.840 -0.046 0.000 0.748 442 L CB -0.704 41.367 42.059 0.020 0.000 0.891 442 L HN 0.521 nan 8.230 nan 0.000 0.431 443 Q N -0.528 119.257 119.800 -0.024 0.000 2.061 443 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 443 Q C 2.407 178.371 176.000 -0.059 0.000 0.984 443 Q CA 1.973 57.761 55.803 -0.026 0.000 0.846 443 Q CB -0.165 28.573 28.738 -0.000 0.000 0.902 443 Q HN 0.475 nan 8.270 nan 0.000 0.421 444 S N 1.019 116.681 115.700 -0.064 0.000 2.370 444 S HA -0.167 4.303 4.470 0.001 0.000 0.226 444 S C 1.840 176.360 174.600 -0.134 0.000 1.033 444 S CA 0.981 59.137 58.200 -0.073 0.000 1.011 444 S CB -0.290 62.875 63.200 -0.059 0.000 0.852 444 S HN 0.189 nan 8.310 nan 0.000 0.457 445 L N 1.896 122.989 121.223 -0.216 0.000 1.994 445 L HA -0.015 4.325 4.340 0.001 0.000 0.208 445 L C 2.544 179.054 176.870 -0.600 0.000 1.071 445 L CA 1.879 56.451 54.840 -0.446 0.000 0.745 445 L CB -1.240 40.501 42.059 -0.530 0.000 0.892 445 L HN 0.266 nan 8.230 nan 0.000 0.431 446 A N -1.649 120.932 122.820 -0.397 0.000 1.903 446 A HA -0.305 4.016 4.320 0.001 0.000 0.219 446 A C 2.296 179.849 177.584 -0.052 0.000 1.191 446 A CA 2.711 54.635 52.037 -0.187 0.000 0.638 446 A CB -1.363 17.604 19.000 -0.055 0.000 0.823 446 A HN 0.517 nan 8.150 nan 0.000 0.451 447 T N -0.227 114.292 114.554 -0.058 0.000 2.607 447 T HA -0.175 4.176 4.350 0.001 0.000 0.267 447 T C 1.911 176.630 174.700 0.031 0.000 1.049 447 T CA 1.960 64.058 62.100 -0.004 0.000 1.162 447 T CB -0.663 68.195 68.868 -0.015 0.000 0.863 447 T HN 0.205 nan 8.240 nan 0.000 0.424 448 V N 0.984 120.899 119.914 0.001 0.000 2.282 448 V HA -0.185 3.935 4.120 0.001 0.000 0.249 448 V C 2.121 178.346 176.094 0.219 0.000 1.057 448 V CA 1.792 64.135 62.300 0.072 0.000 1.032 448 V CB -0.983 30.865 31.823 0.042 0.000 0.645 448 V HN 0.547 nan 8.190 nan 0.000 0.447 449 F N 0.487 120.449 119.950 0.020 0.000 2.192 449 F HA -0.244 4.284 4.527 0.000 0.000 0.301 449 F C 2.628 178.447 175.800 0.031 0.000 1.079 449 F CA 1.161 59.175 58.000 0.023 0.000 1.303 449 F CB -0.217 38.800 39.000 0.028 0.000 1.024 449 F HN 0.201 nan 8.300 nan 0.000 0.494 450 S N -0.361 115.473 115.700 0.224 0.000 2.406 450 S HA -0.145 4.325 4.470 0.001 0.000 0.228 450 S C 1.640 176.304 174.600 0.106 0.000 1.020 450 S CA 1.163 59.445 58.200 0.136 0.000 0.965 450 S CB -0.344 62.912 63.200 0.093 0.000 0.798 450 S HN 0.363 nan 8.310 nan 0.000 0.488 451 S N 1.817 117.578 115.700 0.102 0.000 2.967 451 S HA 0.121 4.591 4.470 0.001 0.000 0.254 451 S C 1.230 175.878 174.600 0.080 0.000 1.089 451 S CA 0.308 58.554 58.200 0.077 0.000 1.183 451 S CB -0.438 62.801 63.200 0.064 0.000 0.848 451 S HN 0.456 nan 8.310 nan 0.000 0.477 452 S N -0.131 115.624 115.700 0.092 0.000 2.492 452 S HA 0.429 4.899 4.470 0.001 0.000 0.218 452 S C 1.799 176.461 174.600 0.103 0.000 1.016 452 S CA 0.507 58.757 58.200 0.084 0.000 0.916 452 S CB -0.679 62.561 63.200 0.067 0.000 0.791 452 S HN 1.470 nan 8.310 nan 0.000 0.513 453 G N 0.325 109.183 108.800 0.098 0.000 2.189 453 G HA2 -0.357 3.604 3.960 0.001 0.000 0.267 453 G HA3 -0.357 3.604 3.960 0.001 0.000 0.267 453 G C 0.059 175.020 174.900 0.103 0.000 0.975 453 G CA 0.575 45.722 45.100 0.079 0.000 0.644 453 G HN 0.639 nan 8.290 nan 0.000 0.537 454 Y N 1.310 121.605 120.300 -0.007 0.000 2.158 454 Y HA 0.491 5.041 4.550 0.001 0.000 0.365 454 Y C 1.006 176.898 175.900 -0.013 0.000 1.301 454 Y CA 0.435 58.525 58.100 -0.017 0.000 1.735 454 Y CB 0.434 38.874 38.460 -0.034 0.000 1.509 454 Y HN 0.389 nan 8.280 nan 0.000 0.657 455 Q N 0.111 119.606 119.800 -0.508 0.000 2.337 455 Q HA 0.479 4.819 4.340 0.001 0.000 0.270 455 Q C 0.096 176.012 176.000 -0.141 0.000 1.043 455 Q CA -0.106 55.523 55.803 -0.289 0.000 0.794 455 Q CB 2.028 30.557 28.738 -0.348 0.000 1.281 455 Q HN 1.006 nan 8.270 nan 0.000 0.446 456 G N 1.797 110.579 108.800 -0.031 0.000 2.307 456 G HA2 -0.269 3.691 3.960 0.001 0.000 0.210 456 G HA3 -0.269 3.691 3.960 0.001 0.000 0.210 456 G C 0.680 175.608 174.900 0.046 0.000 1.005 456 G CA 0.059 45.167 45.100 0.014 0.000 0.634 456 G HN 0.620 nan 8.290 nan 0.000 0.496 457 E N 1.092 121.339 120.200 0.079 0.000 2.331 457 E HA -0.118 4.232 4.350 0.001 0.000 0.199 457 E C 2.656 179.287 176.600 0.051 0.000 1.008 457 E CA 1.622 58.068 56.400 0.075 0.000 0.843 457 E CB -0.293 29.465 29.700 0.097 0.000 0.761 457 E HN 0.784 nan 8.360 nan 0.000 0.507 458 T N 0.251 114.824 114.554 0.032 0.000 2.649 458 T HA -0.275 4.075 4.350 0.001 0.000 0.268 458 T C 1.457 176.155 174.700 -0.005 0.000 1.036 458 T CA 1.750 63.858 62.100 0.014 0.000 1.157 458 T CB -0.349 68.521 68.868 0.004 0.000 0.861 458 T HN 0.057 nan 8.240 nan 0.000 0.445 459 D N 1.094 121.489 120.400 -0.009 0.000 2.097 459 D HA 0.013 4.653 4.640 0.001 0.000 0.197 459 D C 2.135 178.395 176.300 -0.067 0.000 0.984 459 D CA 0.953 54.931 54.000 -0.035 0.000 0.826 459 D CB -0.438 40.350 40.800 -0.021 0.000 0.973 459 D HN 0.307 nan 8.370 nan 0.000 0.460 460 L N 1.743 122.953 121.223 -0.021 0.000 1.948 460 L HA -0.148 4.193 4.340 0.001 0.000 0.212 460 L C 1.510 178.371 176.870 -0.015 0.000 1.074 460 L CA 1.859 56.693 54.840 -0.010 0.000 0.753 460 L CB -1.064 41.043 42.059 0.080 0.000 0.888 460 L HN -0.037 nan 8.230 nan 0.000 0.432 461 N N -0.739 118.007 118.700 0.076 0.000 2.322 461 N HA -0.249 4.491 4.740 0.001 0.000 0.189 461 N C 1.222 176.738 175.510 0.010 0.000 1.012 461 N CA 1.239 54.354 53.050 0.107 0.000 0.880 461 N CB -0.191 38.382 38.487 0.143 0.000 0.967 461 N HN 0.552 nan 8.380 nan 0.000 0.439 462 D N 0.347 120.717 120.400 -0.050 0.000 2.137 462 D HA 0.063 4.704 4.640 0.001 0.000 0.202 462 D C 1.938 178.141 176.300 -0.162 0.000 0.970 462 D CA 0.797 54.750 54.000 -0.078 0.000 0.837 462 D CB 0.026 40.782 40.800 -0.073 0.000 0.981 462 D HN 0.220 nan 8.370 nan 0.000 0.475 463 A N 0.095 122.711 122.820 -0.340 0.000 1.969 463 A HA -0.076 4.244 4.320 0.001 0.000 0.218 463 A C 2.241 179.496 177.584 -0.548 0.000 1.169 463 A CA 0.787 52.396 52.037 -0.713 0.000 0.635 463 A CB -0.649 17.452 19.000 -1.499 0.000 0.810 463 A HN 0.316 nan 8.150 nan 0.000 0.445 464 I N -0.457 119.988 120.570 -0.207 0.000 2.163 464 I HA -0.206 3.965 4.170 0.001 0.000 0.240 464 I C 2.534 178.717 176.117 0.109 0.000 1.081 464 I CA 1.789 63.195 61.300 0.177 0.000 1.353 464 I CB -0.822 37.286 38.000 0.180 0.000 1.054 464 I HN 0.249 nan 8.210 nan 0.000 0.407 465 T N -0.199 114.372 114.554 0.030 0.000 2.803 465 T HA -0.201 4.149 4.350 0.001 0.000 0.269 465 T C 1.760 176.483 174.700 0.038 0.000 1.052 465 T CA 1.339 63.455 62.100 0.025 0.000 1.136 465 T CB -0.210 68.661 68.868 0.005 0.000 0.864 465 T HN 0.209 nan 8.240 nan 0.000 0.467 466 E N 1.306 121.517 120.200 0.018 0.000 2.028 466 E HA 0.091 4.442 4.350 0.001 0.000 0.191 466 E C 2.409 179.063 176.600 0.090 0.000 0.988 466 E CA 1.194 57.611 56.400 0.028 0.000 0.799 466 E CB -0.742 28.949 29.700 -0.014 0.000 0.755 466 E HN 0.433 nan 8.360 nan 0.000 0.447 467 A N 0.199 123.125 122.820 0.176 0.000 1.940 467 A HA -0.129 4.192 4.320 0.001 0.000 0.219 467 A C 2.429 180.165 177.584 0.254 0.000 1.176 467 A CA 2.026 54.221 52.037 0.263 0.000 0.631 467 A CB -1.272 18.000 19.000 0.453 0.000 0.814 467 A HN 0.376 nan 8.150 nan 0.000 0.446 468 G N -0.446 108.477 108.800 0.204 0.000 2.418 468 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 468 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 468 G C 1.678 176.673 174.900 0.159 0.000 1.158 468 G CA 1.089 46.296 45.100 0.178 0.000 0.771 468 G HN 0.588 nan 8.290 nan 0.000 0.545 469 K N -0.148 120.314 120.400 0.104 0.000 2.097 469 K HA -0.046 4.275 4.320 0.001 0.000 0.205 469 K C 2.769 179.404 176.600 0.059 0.000 1.050 469 K CA 1.394 57.722 56.287 0.069 0.000 0.938 469 K CB -0.343 32.180 32.500 0.040 0.000 0.718 469 K HN 0.193 nan 8.250 nan 0.000 0.442 470 T N 0.720 115.304 114.554 0.050 0.000 2.635 470 T HA -0.206 4.145 4.350 0.001 0.000 0.267 470 T C 1.659 176.308 174.700 -0.086 0.000 1.040 470 T CA 1.548 63.624 62.100 -0.039 0.000 1.156 470 T CB -0.458 68.364 68.868 -0.077 0.000 0.863 470 T HN 0.231 nan 8.240 nan 0.000 0.430 471 Y N 1.124 121.430 120.300 0.009 0.000 2.224 471 Y HA -0.117 4.433 4.550 0.001 0.000 0.289 471 Y C 2.664 178.572 175.900 0.014 0.000 1.146 471 Y CA 1.429 59.536 58.100 0.012 0.000 1.182 471 Y CB -0.118 38.399 38.460 0.094 0.000 0.983 471 Y HN 0.297 nan 8.280 nan 0.000 0.524 472 E N 0.096 120.397 120.200 0.170 0.000 2.153 472 E HA -0.237 4.114 4.350 0.001 0.000 0.194 472 E C 1.725 178.355 176.600 0.050 0.000 0.988 472 E CA 1.272 57.740 56.400 0.113 0.000 0.811 472 E CB 0.049 29.801 29.700 0.086 0.000 0.746 472 E HN 0.580 nan 8.360 nan 0.000 0.466 473 E N 0.068 120.271 120.200 0.005 0.000 2.051 473 E HA -0.096 4.254 4.350 0.001 0.000 0.189 473 E C 2.111 178.667 176.600 -0.075 0.000 0.979 473 E CA 0.690 57.071 56.400 -0.032 0.000 0.803 473 E CB 0.040 29.710 29.700 -0.051 0.000 0.761 473 E HN 0.273 nan 8.360 nan 0.000 0.451 474 I N 1.343 121.821 120.570 -0.153 0.000 2.248 474 I HA -0.337 3.834 4.170 0.001 0.000 0.248 474 I C 2.504 178.492 176.117 -0.215 0.000 1.107 474 I CA 1.023 62.156 61.300 -0.279 0.000 1.373 474 I CB -0.385 37.306 38.000 -0.514 0.000 1.055 474 I HN 0.123 nan 8.210 nan 0.000 0.418 475 A N -0.220 122.552 122.820 -0.081 0.000 1.917 475 A HA -0.284 4.037 4.320 0.001 0.000 0.219 475 A C 2.504 180.122 177.584 0.057 0.000 1.182 475 A CA 2.432 54.512 52.037 0.071 0.000 0.633 475 A CB -0.843 18.256 19.000 0.166 0.000 0.819 475 A HN 0.416 nan 8.150 nan 0.000 0.448 476 S N -1.136 114.581 115.700 0.027 0.000 2.383 476 S HA -0.104 4.367 4.470 0.001 0.000 0.227 476 S C 1.887 176.501 174.600 0.023 0.000 1.026 476 S CA 1.352 59.568 58.200 0.026 0.000 0.981 476 S CB -0.432 62.777 63.200 0.015 0.000 0.818 476 S HN 0.404 nan 8.310 nan 0.000 0.472 477 L N 1.493 122.724 121.223 0.014 0.000 1.989 477 L HA -0.060 4.281 4.340 0.001 0.000 0.211 477 L C 2.400 179.351 176.870 0.136 0.000 1.071 477 L CA 1.637 56.518 54.840 0.068 0.000 0.749 477 L CB -0.771 41.312 42.059 0.039 0.000 0.890 477 L HN 0.183 nan 8.230 nan 0.000 0.431 478 V N -0.254 119.748 119.914 0.147 0.000 2.282 478 V HA -0.379 3.742 4.120 0.001 0.000 0.249 478 V C 2.711 178.790 176.094 -0.025 0.000 1.057 478 V CA 1.883 64.261 62.300 0.131 0.000 1.032 478 V CB -1.378 30.556 31.823 0.185 0.000 0.645 478 V HN 0.605 nan 8.190 nan 0.000 0.447 479 A N -0.825 122.006 122.820 0.019 0.000 1.883 479 A HA -0.206 4.115 4.320 0.001 0.000 0.217 479 A C 2.082 179.646 177.584 -0.033 0.000 1.186 479 A CA 1.683 53.724 52.037 0.007 0.000 0.624 479 A CB -0.396 18.630 19.000 0.043 0.000 0.822 479 A HN 0.490 nan 8.150 nan 0.000 0.444 480 E N -0.772 119.409 120.200 -0.031 0.000 2.445 480 E HA -0.018 4.333 4.350 0.001 0.000 0.189 480 E C 1.698 178.234 176.600 -0.106 0.000 1.069 480 E CA 0.280 56.655 56.400 -0.042 0.000 0.871 480 E CB 0.400 30.093 29.700 -0.011 0.000 0.991 480 E HN 0.691 nan 8.360 nan 0.000 0.481 481 Q N 0.477 120.151 119.800 -0.211 0.000 2.089 481 Q HA 0.012 4.352 4.340 0.001 0.000 0.195 481 Q C -1.062 174.712 176.000 -0.376 0.000 0.963 481 Q CA 1.153 56.739 55.803 -0.361 0.000 0.834 481 Q CB -0.814 27.459 28.738 -0.775 0.000 0.906 481 Q HN 0.116 nan 8.270 nan 0.000 0.452 482 P HA -0.211 nan 4.420 nan 0.000 0.216 482 P C 0.415 177.420 177.300 -0.491 0.000 1.157 482 P CA 1.959 64.642 63.100 -0.696 0.000 0.880 482 P CB -0.081 30.840 31.700 -1.297 0.000 0.791 483 K N -0.258 119.976 120.400 -0.277 0.000 2.286 483 K HA -0.161 4.159 4.320 0.001 0.000 0.203 483 K C 1.757 178.426 176.600 0.115 0.000 1.045 483 K CA 1.260 57.507 56.287 -0.067 0.000 0.935 483 K CB -0.288 32.189 32.500 -0.038 0.000 0.737 483 K HN 0.281 nan 8.250 nan 0.000 0.460 484 K N 0.177 120.618 120.400 0.068 0.000 2.361 484 K HA -0.064 4.256 4.320 0.001 0.000 0.196 484 K C 0.690 177.416 176.600 0.212 0.000 1.039 484 K CA 1.299 57.679 56.287 0.156 0.000 1.001 484 K CB 0.280 32.784 32.500 0.007 0.000 0.795 484 K HN 0.311 nan 8.250 nan 0.000 0.495 485 D N -0.831 119.699 120.400 0.216 0.000 2.769 485 D HA -0.110 4.530 4.640 0.001 0.000 0.155 485 D C 1.537 178.065 176.300 0.380 0.000 1.479 485 D CA -0.431 53.751 54.000 0.303 0.000 1.511 485 D CB -0.738 40.143 40.800 0.135 0.000 1.634 485 D HN -0.081 nan 8.370 nan 0.000 0.282 486 L N 1.264 122.610 121.223 0.204 0.000 2.064 486 L HA -0.178 4.162 4.340 0.001 0.000 0.216 486 L C 2.436 179.306 176.870 0.000 0.000 1.077 486 L CA 2.505 57.346 54.840 0.001 0.000 0.766 486 L CB -1.236 40.673 42.059 -0.249 0.000 0.890 486 L HN 0.437 nan 8.230 nan 0.000 0.435 487 H N -1.149 117.837 119.070 -0.140 0.000 2.289 487 H HA -0.270 4.286 4.556 0.001 0.000 0.294 487 H C 1.873 177.203 175.328 0.003 0.000 1.095 487 H CA 2.726 58.796 56.048 0.037 0.000 1.256 487 H CB -0.650 29.047 29.762 -0.108 0.000 1.359 487 H HN 0.397 nan 8.280 nan 0.000 0.487 488 F N -0.015 119.805 119.950 -0.217 0.000 2.146 488 F HA 0.005 4.533 4.527 0.001 0.000 0.298 488 F C 1.609 177.304 175.800 -0.175 0.000 1.096 488 F CA 0.406 58.253 58.000 -0.255 0.000 1.275 488 F CB -0.810 38.155 39.000 -0.058 0.000 1.008 488 F HN 0.186 nan 8.300 nan 0.000 0.480 492 C N 2.098 121.395 119.300 -0.005 0.000 2.436 492 C HA -0.038 4.423 4.460 0.001 0.000 0.277 492 C C 2.229 177.269 174.990 0.082 0.000 1.241 492 C CA 1.864 60.881 59.018 -0.002 0.000 1.721 492 C CB -1.342 26.256 27.740 -0.236 0.000 2.043 492 C HN 0.449 nan 8.230 nan 0.000 0.472 493 N N -0.875 117.823 118.700 -0.003 0.000 2.381 493 N HA -0.114 4.626 4.740 0.001 0.000 0.182 493 N C 1.728 177.296 175.510 0.096 0.000 1.025 493 N CA 1.004 54.100 53.050 0.076 0.000 0.888 493 N CB -0.217 38.259 38.487 -0.019 0.000 0.965 493 N HN 0.642 nan 8.380 nan 0.000 0.438 494 H N 0.641 119.766 119.070 0.091 0.000 2.333 494 H HA -0.058 4.499 4.556 0.001 0.000 0.302 494 H C 1.884 177.245 175.328 0.055 0.000 1.075 494 H CA 1.103 57.187 56.048 0.059 0.000 1.348 494 H CB -0.037 29.728 29.762 0.005 0.000 1.393 494 H HN 0.397 nan 8.280 nan 0.000 0.509 495 E N 0.225 120.531 120.200 0.176 0.000 2.085 495 E HA -0.213 4.137 4.350 0.001 0.000 0.194 495 E C 1.659 178.195 176.600 -0.107 0.000 0.994 495 E CA 1.133 57.514 56.400 -0.032 0.000 0.801 495 E CB -0.088 29.601 29.700 -0.018 0.000 0.743 495 E HN 0.379 nan 8.360 nan 0.000 0.453 496 Y N 0.694 121.088 120.300 0.156 0.000 2.373 496 Y HA -0.060 4.491 4.550 0.001 0.000 0.293 496 Y C 2.324 178.414 175.900 0.316 0.000 1.129 496 Y CA 1.231 59.569 58.100 0.397 0.000 1.226 496 Y CB -0.043 38.704 38.460 0.479 0.000 1.000 496 Y HN -0.013 nan 8.280 nan 0.000 0.549 497 K N -0.117 120.470 120.400 0.311 0.000 2.057 497 K HA -0.148 4.173 4.320 0.001 0.000 0.207 497 K C 2.366 179.085 176.600 0.197 0.000 1.049 497 K CA 1.305 57.727 56.287 0.225 0.000 0.931 497 K CB -0.566 32.028 32.500 0.156 0.000 0.714 497 K HN 0.401 nan 8.250 nan 0.000 0.440 498 G N 0.477 109.346 108.800 0.115 0.000 2.433 498 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 498 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 498 G C 1.380 176.374 174.900 0.156 0.000 1.186 498 G CA 0.767 45.906 45.100 0.064 0.000 0.779 498 G HN 0.301 nan 8.290 nan 0.000 0.543 499 F N 0.486 120.534 119.950 0.164 0.000 2.087 499 F HA -0.114 4.414 4.527 0.001 0.000 0.299 499 F C 2.628 178.613 175.800 0.310 0.000 1.100 499 F CA 0.595 58.712 58.000 0.196 0.000 1.226 499 F CB -0.136 38.999 39.000 0.225 0.000 0.983 499 F HN 0.036 nan 8.300 nan 0.000 0.479 500 L N -0.686 120.868 121.223 0.551 0.000 2.376 500 L HA -0.078 4.262 4.340 0.001 0.000 0.219 500 L C 2.562 179.640 176.870 0.347 0.000 1.133 500 L CA 0.832 55.952 54.840 0.466 0.000 0.816 500 L CB -0.933 41.321 42.059 0.324 0.000 0.933 500 L HN 0.181 nan 8.230 nan 0.000 0.449 501 G N -1.264 107.689 108.800 0.254 0.000 2.650 501 G HA2 -0.148 3.812 3.960 0.001 0.000 0.214 501 G HA3 -0.148 3.812 3.960 0.001 0.000 0.214 501 G C 1.357 176.341 174.900 0.141 0.000 1.136 501 G CA 0.464 45.668 45.100 0.173 0.000 0.789 501 G HN 0.438 nan 8.290 nan 0.000 0.536 502 C N -0.299 119.074 119.300 0.121 0.000 2.563 502 C HA 0.291 4.752 4.460 0.001 0.000 0.268 502 C C 2.177 177.092 174.990 -0.124 0.000 1.365 502 C CA -0.376 58.624 59.018 -0.030 0.000 1.754 502 C CB -1.245 26.416 27.740 -0.131 0.000 1.932 502 C HN 0.400 nan 8.230 nan 0.000 0.536 503 F N 1.682 121.643 119.950 0.018 0.000 2.325 503 F HA 0.030 4.557 4.527 0.001 0.000 0.299 503 F C -0.125 175.673 175.800 -0.002 0.000 1.090 503 F CA 0.974 58.962 58.000 -0.019 0.000 1.392 503 F CB -1.909 37.055 39.000 -0.060 0.000 1.053 503 F HN 0.160 nan 8.300 nan 0.000 0.521 504 P HA -0.185 nan 4.420 nan 0.000 0.214 504 P C 0.746 178.096 177.300 0.083 0.000 1.163 504 P CA 2.046 65.213 63.100 0.111 0.000 0.889 504 P CB -0.044 31.711 31.700 0.091 0.000 0.790 505 D N -1.140 119.296 120.400 0.060 0.000 2.117 505 D HA -0.109 4.532 4.640 0.001 0.000 0.198 505 D C 1.924 178.260 176.300 0.060 0.000 0.982 505 D CA 0.849 54.878 54.000 0.048 0.000 0.828 505 D CB -0.685 40.130 40.800 0.024 0.000 0.967 505 D HN 0.159 nan 8.370 nan 0.000 0.464 506 I N 0.179 120.767 120.570 0.029 0.000 2.142 506 I HA -0.239 3.931 4.170 0.001 0.000 0.240 506 I C 1.971 178.143 176.117 0.091 0.000 1.078 506 I CA 0.786 62.113 61.300 0.045 0.000 1.343 506 I CB -0.177 37.759 38.000 -0.106 0.000 1.046 506 I HN -0.017 nan 8.210 nan 0.000 0.405 507 I N 1.172 121.781 120.570 0.066 0.000 2.226 507 I HA -0.207 3.963 4.170 0.001 0.000 0.245 507 I C 2.608 178.794 176.117 0.115 0.000 1.100 507 I CA 1.792 63.130 61.300 0.064 0.000 1.374 507 I CB -1.056 36.990 38.000 0.076 0.000 1.057 507 I HN 0.194 nan 8.210 nan 0.000 0.413 508 G N -0.795 108.065 108.800 0.101 0.000 2.469 508 G HA2 -0.287 3.674 3.960 0.001 0.000 0.219 508 G HA3 -0.287 3.674 3.960 0.001 0.000 0.219 508 G C 1.669 176.637 174.900 0.113 0.000 1.150 508 G CA 1.646 46.801 45.100 0.091 0.000 0.763 508 G HN 0.374 nan 8.290 nan 0.000 0.561 509 T N 0.033 114.678 114.554 0.151 0.000 2.708 509 T HA -0.101 4.250 4.350 0.001 0.000 0.266 509 T C 2.015 176.813 174.700 0.162 0.000 1.037 509 T CA 1.346 63.545 62.100 0.165 0.000 1.146 509 T CB -0.428 68.578 68.868 0.230 0.000 0.865 509 T HN 0.484 nan 8.240 nan 0.000 0.435 510 H N 1.022 120.117 119.070 0.040 0.000 2.326 510 H HA 0.018 4.575 4.556 0.001 0.000 0.301 510 H C 2.522 177.852 175.328 0.004 0.000 1.081 510 H CA 0.950 56.999 56.048 0.002 0.000 1.334 510 H CB 0.091 29.857 29.762 0.007 0.000 1.385 510 H HN 0.229 nan 8.280 nan 0.000 0.504 511 K N 0.434 120.926 120.400 0.153 0.000 2.032 511 K HA -0.114 4.206 4.320 0.001 0.000 0.209 511 K C 2.452 179.085 176.600 0.054 0.000 1.048 511 K CA 1.115 57.452 56.287 0.083 0.000 0.927 511 K CB -0.753 31.790 32.500 0.071 0.000 0.712 511 K HN 0.321 nan 8.250 nan 0.000 0.441 512 G N 1.255 110.089 108.800 0.056 0.000 2.442 512 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 512 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 512 G C 1.699 176.613 174.900 0.024 0.000 1.141 512 G CA 1.230 46.353 45.100 0.038 0.000 0.763 512 G HN 0.390 nan 8.290 nan 0.000 0.554 513 A N 0.907 123.735 122.820 0.013 0.000 1.877 513 A HA 0.054 4.375 4.320 0.001 0.000 0.216 513 A C 2.381 179.956 177.584 -0.015 0.000 1.186 513 A CA 1.265 53.294 52.037 -0.013 0.000 0.620 513 A CB -0.350 18.604 19.000 -0.077 0.000 0.822 513 A HN 0.375 nan 8.150 nan 0.000 0.443 514 I N -0.409 120.157 120.570 -0.007 0.000 2.361 514 I HA -0.253 3.918 4.170 0.001 0.000 0.251 514 I C 2.480 178.596 176.117 -0.002 0.000 1.133 514 I CA 1.403 62.700 61.300 -0.005 0.000 1.413 514 I CB -0.466 37.538 38.000 0.007 0.000 1.073 514 I HN 0.451 nan 8.210 nan 0.000 0.424 515 E N 0.892 121.095 120.200 0.005 0.000 2.047 515 E HA -0.178 4.173 4.350 0.001 0.000 0.191 515 E C 2.137 178.737 176.600 -0.000 0.000 0.987 515 E CA 0.832 57.234 56.400 0.004 0.000 0.799 515 E CB 0.030 29.736 29.700 0.010 0.000 0.752 515 E HN 0.333 nan 8.360 nan 0.000 0.449 516 K N 0.612 121.012 120.400 -0.001 0.000 2.152 516 K HA -0.103 4.217 4.320 0.001 0.000 0.206 516 K C 2.101 178.693 176.600 -0.013 0.000 1.048 516 K CA 0.717 57.001 56.287 -0.005 0.000 0.933 516 K CB -0.387 32.111 32.500 -0.002 0.000 0.721 516 K HN 0.077 nan 8.250 nan 0.000 0.447 517 V N 1.225 121.130 119.914 -0.016 0.000 3.041 517 V HA -0.127 3.993 4.120 0.001 0.000 0.260 517 V C 2.127 178.211 176.094 -0.016 0.000 1.105 517 V CA 1.238 63.525 62.300 -0.022 0.000 1.125 517 V CB -0.343 31.464 31.823 -0.027 0.000 0.730 517 V HN 0.272 nan 8.190 nan 0.000 0.479 518 K N 0.857 121.250 120.400 -0.011 0.000 2.005 518 K HA -0.098 4.223 4.320 0.001 0.000 0.206 518 K C 1.996 178.591 176.600 -0.008 0.000 1.044 518 K CA 1.303 57.585 56.287 -0.008 0.000 0.942 518 K CB -0.170 32.328 32.500 -0.004 0.000 0.727 518 K HN 0.657 nan 8.250 nan 0.000 0.439 519 E N 1.580 121.776 120.200 -0.007 0.000 2.533 519 E HA -0.134 4.216 4.350 0.001 0.000 0.203 519 E C 1.344 177.938 176.600 -0.009 0.000 1.101 519 E CA 1.029 57.425 56.400 -0.006 0.000 0.894 519 E CB -0.150 29.548 29.700 -0.004 0.000 0.843 519 E HN 0.197 nan 8.360 nan 0.000 0.552 520 S N 1.570 117.263 115.700 -0.012 0.000 2.353 520 S HA -0.251 4.219 4.470 0.001 0.000 0.222 520 S C 1.551 176.144 174.600 -0.012 0.000 1.035 520 S CA 1.332 59.523 58.200 -0.015 0.000 1.025 520 S CB -0.345 62.843 63.200 -0.019 0.000 0.902 520 S HN 0.192 nan 8.310 nan 0.000 0.440 521 D N 1.653 122.046 120.400 -0.011 0.000 2.149 521 D HA -0.139 4.501 4.640 0.001 0.000 0.194 521 D C 1.968 178.263 176.300 -0.008 0.000 1.001 521 D CA 1.363 55.358 54.000 -0.009 0.000 0.849 521 D CB -0.292 40.504 40.800 -0.008 0.000 0.939 521 D HN 0.424 nan 8.370 nan 0.000 0.449 522 K N 0.962 121.358 120.400 -0.007 0.000 2.062 522 K HA -0.050 4.270 4.320 0.001 0.000 0.205 522 K C 2.346 178.942 176.600 -0.007 0.000 1.051 522 K CA 0.395 56.678 56.287 -0.006 0.000 0.941 522 K CB -0.462 32.035 32.500 -0.005 0.000 0.719 522 K HN 0.206 nan 8.250 nan 0.000 0.440 523 L N 0.842 122.060 121.223 -0.008 0.000 2.265 523 L HA -0.153 4.188 4.340 0.001 0.000 0.215 523 L C 2.344 179.209 176.870 -0.010 0.000 1.117 523 L CA 0.480 55.314 54.840 -0.009 0.000 0.782 523 L CB -0.168 41.885 42.059 -0.011 0.000 0.914 523 L HN -0.063 nan 8.230 nan 0.000 0.441 524 V N -0.418 119.490 119.914 -0.010 0.000 2.283 524 V HA -0.134 3.987 4.120 0.001 0.000 0.239 524 V C 2.661 178.750 176.094 -0.008 0.000 1.035 524 V CA 1.539 63.833 62.300 -0.010 0.000 1.018 524 V CB -0.737 31.080 31.823 -0.010 0.000 0.658 524 V HN 0.415 nan 8.190 nan 0.000 0.459 525 A N 0.799 123.615 122.820 -0.007 0.000 1.986 525 A HA -0.238 4.083 4.320 0.001 0.000 0.220 525 A C 2.138 179.719 177.584 -0.005 0.000 1.171 525 A CA 2.442 54.476 52.037 -0.006 0.000 0.640 525 A CB -0.957 18.040 19.000 -0.005 0.000 0.811 525 A HN 0.668 nan 8.150 nan 0.000 0.451 526 T N -4.209 110.341 114.554 -0.005 0.000 3.278 526 T HA 0.326 4.677 4.350 0.001 0.000 0.251 526 T C 0.585 175.282 174.700 -0.005 0.000 1.039 526 T CA 0.682 62.779 62.100 -0.005 0.000 0.935 526 T CB -0.341 68.524 68.868 -0.005 0.000 1.034 526 T HN 0.478 nan 8.240 nan 0.000 0.575 527 S N 0.293 115.989 115.700 -0.006 0.000 3.473 527 S HA -0.187 4.284 4.470 0.001 0.000 0.339 527 S C 1.265 175.861 174.600 -0.007 0.000 1.148 527 S CA 1.144 59.340 58.200 -0.006 0.000 0.969 527 S CB -1.115 62.081 63.200 -0.005 0.000 0.936 527 S HN 0.558 nan 8.310 nan 0.000 0.530 528 K N 0.713 121.108 120.400 -0.008 0.000 2.098 528 K HA 0.313 4.634 4.320 0.001 0.000 0.203 528 K C 0.981 177.574 176.600 -0.011 0.000 1.051 528 K CA 1.386 57.668 56.287 -0.008 0.000 0.957 528 K CB 0.162 32.657 32.500 -0.008 0.000 0.738 528 K HN 0.836 nan 8.250 nan 0.000 0.447 529 I N -2.289 118.274 120.570 -0.012 0.000 2.828 529 I HA 0.429 4.599 4.170 0.001 0.000 0.302 529 I C -0.181 175.927 176.117 -0.015 0.000 1.101 529 I CA -1.132 60.159 61.300 -0.015 0.000 1.031 529 I CB 2.214 40.202 38.000 -0.020 0.000 1.231 529 I HN -0.036 nan 8.210 nan 0.000 0.427 530 T N 1.344 115.888 114.554 -0.016 0.000 2.849 530 T HA 0.214 4.564 4.350 0.001 0.000 0.284 530 T C 0.957 175.648 174.700 -0.017 0.000 1.004 530 T CA -0.479 61.612 62.100 -0.015 0.000 1.021 530 T CB 1.426 70.285 68.868 -0.015 0.000 1.013 530 T HN 0.792 nan 8.240 nan 0.000 0.527 531 L N 0.429 121.643 121.223 -0.014 0.000 2.129 531 L HA -0.107 4.234 4.340 0.001 0.000 0.212 531 L C 2.707 179.567 176.870 -0.018 0.000 1.087 531 L CA 1.940 56.772 54.840 -0.015 0.000 0.757 531 L CB -1.042 41.010 42.059 -0.012 0.000 0.896 531 L HN 0.931 nan 8.230 nan 0.000 0.434 532 Q N -0.704 119.085 119.800 -0.018 0.000 2.046 532 Q HA -0.226 4.114 4.340 0.001 0.000 0.200 532 Q C 1.744 177.726 176.000 -0.029 0.000 0.975 532 Q CA 1.936 57.726 55.803 -0.021 0.000 0.836 532 Q CB -0.137 28.589 28.738 -0.019 0.000 0.896 532 Q HN 0.585 nan 8.270 nan 0.000 0.428 533 D N 0.794 121.176 120.400 -0.030 0.000 2.133 533 D HA -0.203 4.437 4.640 0.001 0.000 0.195 533 D C 1.735 178.009 176.300 -0.043 0.000 0.997 533 D CA 1.390 55.367 54.000 -0.038 0.000 0.840 533 D CB -0.175 40.605 40.800 -0.032 0.000 0.947 533 D HN 0.299 nan 8.370 nan 0.000 0.452 534 K N 0.518 120.898 120.400 -0.034 0.000 2.026 534 K HA -0.165 4.156 4.320 0.001 0.000 0.208 534 K C 2.095 178.673 176.600 -0.037 0.000 1.048 534 K CA 1.152 57.419 56.287 -0.034 0.000 0.929 534 K CB 0.018 32.503 32.500 -0.024 0.000 0.713 534 K HN 0.128 nan 8.250 nan 0.000 0.439 535 Q N 0.583 120.364 119.800 -0.032 0.000 2.135 535 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 535 Q C 0.612 176.586 176.000 -0.042 0.000 0.981 535 Q CA 0.862 56.647 55.803 -0.030 0.000 0.856 535 Q CB -0.266 28.458 28.738 -0.023 0.000 0.902 535 Q HN 0.326 nan 8.270 nan 0.000 0.425 539 K N 0.896 121.283 120.400 -0.022 0.000 2.097 539 K HA -0.068 4.252 4.320 0.001 0.000 0.206 539 K C 2.119 178.722 176.600 0.004 0.000 1.049 539 K CA 1.763 58.049 56.287 -0.002 0.000 0.933 539 K CB -0.130 32.364 32.500 -0.010 0.000 0.717 539 K HN 0.417 nan 8.250 nan 0.000 0.442 540 R N 0.284 120.756 120.500 -0.046 0.000 2.090 540 R HA -0.031 4.310 4.340 0.001 0.000 0.228 540 R C 2.238 178.554 176.300 0.028 0.000 1.110 540 R CA 0.734 56.810 56.100 -0.041 0.000 0.973 540 R CB -0.297 29.812 30.300 -0.320 0.000 0.869 540 R HN 0.015 nan 8.270 nan 0.000 0.440 541 V N 0.715 120.613 119.914 -0.026 0.000 3.141 541 V HA -0.141 3.979 4.120 0.001 0.000 0.265 541 V C 2.104 178.177 176.094 -0.035 0.000 1.126 541 V CA 1.642 63.910 62.300 -0.054 0.000 1.141 541 V CB 0.142 31.928 31.823 -0.062 0.000 0.743 541 V HN 0.297 nan 8.190 nan 0.000 0.492 542 S N -0.714 115.002 115.700 0.028 0.000 2.395 542 S HA 0.085 4.555 4.470 0.001 0.000 0.225 542 S C 1.067 175.791 174.600 0.207 0.000 1.027 542 S CA 0.322 58.580 58.200 0.097 0.000 0.965 542 S CB -0.260 63.023 63.200 0.138 0.000 0.812 542 S HN 0.540 nan 8.310 nan 0.000 0.482 546 Y N 2.678 122.978 120.300 -0.001 0.000 2.114 546 Y HA -0.141 4.410 4.550 0.001 0.000 0.282 546 Y C 2.767 178.613 175.900 -0.090 0.000 1.165 546 Y CA 2.101 60.178 58.100 -0.039 0.000 1.148 546 Y CB -0.382 38.062 38.460 -0.027 0.000 0.972 546 Y HN 0.481 nan 8.280 nan 0.000 0.504 547 A N -0.131 122.788 122.820 0.166 0.000 1.873 547 A HA -0.258 4.063 4.320 0.001 0.000 0.218 547 A C 2.174 179.797 177.584 0.066 0.000 1.193 547 A CA 1.922 54.016 52.037 0.095 0.000 0.629 547 A CB -1.271 18.038 19.000 0.515 0.000 0.826 547 A HN 0.445 nan 8.150 nan 0.000 0.447 548 L N -0.078 121.272 121.223 0.211 0.000 1.997 548 L HA -0.287 4.053 4.340 0.001 0.000 0.216 548 L C 2.591 179.487 176.870 0.043 0.000 1.074 548 L CA 2.672 57.599 54.840 0.145 0.000 0.763 548 L CB -0.786 41.325 42.059 0.087 0.000 0.890 548 L HN 0.559 nan 8.230 nan 0.000 0.434 549 Q N -1.140 118.648 119.800 -0.019 0.000 2.226 549 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 549 Q C 2.175 178.117 176.000 -0.097 0.000 0.975 549 Q CA 1.329 57.102 55.803 -0.050 0.000 0.866 549 Q CB -0.315 28.369 28.738 -0.090 0.000 0.915 549 Q HN 0.716 nan 8.270 nan 0.000 0.440 550 A N 0.882 123.537 122.820 -0.275 0.000 1.872 550 A HA -0.118 4.203 4.320 0.001 0.000 0.214 550 A C 1.281 178.593 177.584 -0.454 0.000 1.187 550 A CA 0.648 52.318 52.037 -0.612 0.000 0.614 550 A CB -0.217 17.920 19.000 -1.437 0.000 0.826 550 A HN 0.264 nan 8.150 nan 0.000 0.442 554 H N -0.250 118.962 119.070 0.236 0.000 2.333 554 H HA 0.120 4.677 4.556 0.001 0.000 0.302 554 H C 1.759 177.202 175.328 0.191 0.000 1.075 554 H CA 2.288 58.493 56.048 0.262 0.000 1.348 554 H CB -0.392 29.563 29.762 0.322 0.000 1.393 554 H HN 0.241 nan 8.280 nan 0.000 0.509 555 F N 0.751 120.734 119.950 0.055 0.000 2.046 555 F HA -0.291 4.236 4.527 0.001 0.000 0.297 555 F C 2.525 178.269 175.800 -0.094 0.000 1.123 555 F CA 2.214 60.156 58.000 -0.097 0.000 1.199 555 F CB -0.628 38.316 39.000 -0.093 0.000 0.972 555 F HN 0.289 nan 8.300 nan 0.000 0.474 556 H N 0.059 119.172 119.070 0.072 0.000 2.319 556 H HA -0.144 4.412 4.556 0.001 0.000 0.299 556 H C 2.630 177.894 175.328 -0.107 0.000 1.092 556 H CA 1.929 57.934 56.048 -0.072 0.000 1.302 556 H CB -1.011 28.732 29.762 -0.031 0.000 1.373 556 H HN 0.408 nan 8.280 nan 0.000 0.497 557 S N 0.918 116.653 115.700 0.057 0.000 2.365 557 S HA -0.191 4.280 4.470 0.001 0.000 0.225 557 S C 1.851 176.442 174.600 -0.016 0.000 1.039 557 S CA 1.576 59.780 58.200 0.008 0.000 1.033 557 S CB -0.546 62.642 63.200 -0.020 0.000 0.887 557 S HN 0.491 nan 8.310 nan 0.000 0.447 558 N N 1.380 120.017 118.700 -0.105 0.000 2.244 558 N HA -0.091 4.650 4.740 0.001 0.000 0.183 558 N C 2.146 177.717 175.510 0.101 0.000 1.016 558 N CA 1.014 54.046 53.050 -0.030 0.000 0.866 558 N CB -0.218 38.178 38.487 -0.152 0.000 0.980 558 N HN 0.543 nan 8.380 nan 0.000 0.430 559 R N 1.717 122.198 120.500 -0.031 0.000 2.083 559 R HA -0.105 4.236 4.340 0.001 0.000 0.237 559 R C 2.143 178.481 176.300 0.064 0.000 1.137 559 R CA 1.138 57.230 56.100 -0.015 0.000 0.951 559 R CB -0.277 29.839 30.300 -0.307 0.000 0.851 559 R HN 0.151 nan 8.270 nan 0.000 0.434 560 I N -0.093 120.505 120.570 0.047 0.000 2.127 560 I HA -0.320 3.850 4.170 0.001 0.000 0.241 560 I C 2.352 178.534 176.117 0.108 0.000 1.075 560 I CA 1.633 62.974 61.300 0.069 0.000 1.334 560 I CB -0.585 37.451 38.000 0.060 0.000 1.040 560 I HN 0.254 nan 8.210 nan 0.000 0.405 561 Y N 2.038 122.352 120.300 0.024 0.000 2.181 561 Y HA -0.308 4.242 4.550 0.001 0.000 0.288 561 Y C 2.219 178.143 175.900 0.040 0.000 1.146 561 Y CA 1.908 60.023 58.100 0.025 0.000 1.164 561 Y CB -0.280 38.186 38.460 0.010 0.000 0.982 561 Y HN 0.222 nan 8.280 nan 0.000 0.515 562 D N -0.903 119.585 120.400 0.146 0.000 2.084 562 D HA -0.214 4.426 4.640 0.001 0.000 0.194 562 D C 2.041 178.261 176.300 -0.132 0.000 0.990 562 D CA 1.866 55.898 54.000 0.052 0.000 0.826 562 D CB -0.874 40.053 40.800 0.212 0.000 0.971 562 D HN 0.378 nan 8.370 nan 0.000 0.453 563 Y N 1.376 121.587 120.300 -0.148 0.000 2.145 563 Y HA -0.153 4.397 4.550 0.001 0.000 0.286 563 Y C 2.262 178.089 175.900 -0.121 0.000 1.145 563 Y CA 1.209 59.218 58.100 -0.153 0.000 1.148 563 Y CB -0.561 37.791 38.460 -0.180 0.000 0.981 563 Y HN 0.044 nan 8.280 nan 0.000 0.507 564 N N -0.398 118.305 118.700 0.004 0.000 2.104 564 N HA -0.223 4.517 4.740 0.001 0.000 0.190 564 N C 2.200 177.631 175.510 -0.132 0.000 1.024 564 N CA 1.561 54.575 53.050 -0.059 0.000 0.853 564 N CB -0.273 38.166 38.487 -0.080 0.000 1.008 564 N HN 0.355 nan 8.380 nan 0.000 0.424 565 S N 0.125 115.680 115.700 -0.241 0.000 2.343 565 S HA -0.101 4.369 4.470 0.001 0.000 0.219 565 S C 2.104 176.617 174.600 -0.146 0.000 1.033 565 S CA 1.503 59.551 58.200 -0.253 0.000 1.014 565 S CB -0.781 62.190 63.200 -0.382 0.000 0.915 565 S HN 0.277 nan 8.310 nan 0.000 0.435 566 V N 1.571 121.401 119.914 -0.141 0.000 2.343 566 V HA -0.093 4.028 4.120 0.001 0.000 0.247 566 V C 2.132 178.205 176.094 -0.035 0.000 1.051 566 V CA 2.123 64.366 62.300 -0.096 0.000 1.036 566 V CB -0.511 31.217 31.823 -0.158 0.000 0.654 566 V HN 0.636 nan 8.190 nan 0.000 0.451 567 I N -0.465 120.081 120.570 -0.039 0.000 2.315 567 I HA -0.222 3.949 4.170 0.001 0.000 0.248 567 I C 2.724 178.882 176.117 0.070 0.000 1.117 567 I CA 1.617 62.946 61.300 0.048 0.000 1.404 567 I CB -0.452 37.575 38.000 0.045 0.000 1.071 567 I HN 0.235 nan 8.210 nan 0.000 0.419 568 R N 0.309 120.811 120.500 0.003 0.000 2.091 568 R HA -0.205 4.136 4.340 0.001 0.000 0.238 568 R C 2.309 178.602 176.300 -0.013 0.000 1.136 568 R CA 1.413 57.506 56.100 -0.012 0.000 0.959 568 R CB -0.542 29.730 30.300 -0.046 0.000 0.856 568 R HN 0.235 nan 8.270 nan 0.000 0.437 569 L N -0.058 121.150 121.223 -0.025 0.000 2.017 569 L HA -0.222 4.118 4.340 0.001 0.000 0.208 569 L C 2.135 179.006 176.870 0.002 0.000 1.073 569 L CA 1.731 56.540 54.840 -0.052 0.000 0.745 569 L CB -0.705 41.291 42.059 -0.106 0.000 0.894 569 L HN 0.123 nan 8.230 nan 0.000 0.432 570 Y N -0.103 120.163 120.300 -0.057 0.000 2.128 570 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 570 Y C 2.220 178.120 175.900 -0.000 0.000 1.154 570 Y CA 2.140 60.227 58.100 -0.022 0.000 1.149 570 Y CB -0.473 37.984 38.460 -0.005 0.000 0.976 570 Y HN 0.213 nan 8.280 nan 0.000 0.505 571 L N -0.212 120.971 121.223 -0.067 0.000 2.046 571 L HA -0.216 4.125 4.340 0.001 0.000 0.208 571 L C 2.330 179.142 176.870 -0.096 0.000 1.077 571 L CA 1.796 56.570 54.840 -0.111 0.000 0.747 571 L CB -0.633 41.419 42.059 -0.011 0.000 0.896 571 L HN 0.257 nan 8.230 nan 0.000 0.432 572 E N -0.337 119.822 120.200 -0.069 0.000 2.031 572 E HA -0.234 4.117 4.350 0.001 0.000 0.193 572 E C 2.298 178.861 176.600 -0.061 0.000 0.994 572 E CA 1.030 57.398 56.400 -0.054 0.000 0.800 572 E CB -0.109 29.558 29.700 -0.054 0.000 0.752 572 E HN 0.415 nan 8.360 nan 0.000 0.447 573 Q N 0.547 120.292 119.800 -0.092 0.000 2.181 573 Q HA -0.169 4.172 4.340 0.001 0.000 0.205 573 Q C 2.154 178.107 176.000 -0.077 0.000 0.980 573 Q CA 1.125 56.876 55.803 -0.087 0.000 0.862 573 Q CB -0.202 28.472 28.738 -0.106 0.000 0.905 573 Q HN 0.348 nan 8.270 nan 0.000 0.429 574 Q N -0.007 119.700 119.800 -0.153 0.000 2.020 574 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 574 Q C 2.347 178.479 176.000 0.220 0.000 0.982 574 Q CA 1.166 56.947 55.803 -0.037 0.000 0.838 574 Q CB -0.370 28.251 28.738 -0.194 0.000 0.899 574 Q HN 0.252 nan 8.270 nan 0.000 0.423 575 V N 1.341 121.326 119.914 0.118 0.000 2.287 575 V HA -0.295 3.825 4.120 0.001 0.000 0.248 575 V C 2.512 178.673 176.094 0.111 0.000 1.053 575 V CA 2.198 64.574 62.300 0.126 0.000 1.027 575 V CB -0.715 31.130 31.823 0.037 0.000 0.646 575 V HN 0.447 nan 8.190 nan 0.000 0.447 576 Q N -0.955 118.881 119.800 0.062 0.000 2.124 576 Q HA -0.251 4.090 4.340 0.001 0.000 0.202 576 Q C 2.187 178.214 176.000 0.044 0.000 0.977 576 Q CA 2.134 57.958 55.803 0.035 0.000 0.850 576 Q CB -0.209 28.538 28.738 0.015 0.000 0.901 576 Q HN 0.623 nan 8.270 nan 0.000 0.429 577 F N 0.310 120.190 119.950 -0.115 0.000 2.069 577 F HA -0.257 4.270 4.527 0.001 0.000 0.298 577 F C 1.549 177.189 175.800 -0.268 0.000 1.113 577 F CA 1.720 59.576 58.000 -0.240 0.000 1.214 577 F CB -0.727 38.035 39.000 -0.397 0.000 0.978 577 F HN 0.116 nan 8.300 nan 0.000 0.474 578 Y N 0.250 120.454 120.300 -0.160 0.000 2.242 578 Y HA -0.136 4.414 4.550 0.001 0.000 0.291 578 Y C 2.518 178.286 175.900 -0.220 0.000 1.137 578 Y CA 1.353 59.290 58.100 -0.271 0.000 1.181 578 Y CB -0.578 37.826 38.460 -0.094 0.000 0.989 578 Y HN 0.046 nan 8.280 nan 0.000 0.527 579 E N -0.338 119.864 120.200 0.003 0.000 2.150 579 E HA -0.120 4.230 4.350 0.001 0.000 0.193 579 E C 2.112 178.653 176.600 -0.098 0.000 0.985 579 E CA 1.318 57.698 56.400 -0.034 0.000 0.814 579 E CB -0.326 29.366 29.700 -0.012 0.000 0.752 579 E HN 0.426 nan 8.360 nan 0.000 0.466 580 T N 1.425 115.890 114.554 -0.149 0.000 2.777 580 T HA -0.069 4.282 4.350 0.001 0.000 0.266 580 T C 2.102 176.659 174.700 -0.239 0.000 1.040 580 T CA 0.902 62.899 62.100 -0.173 0.000 1.141 580 T CB -0.129 68.639 68.868 -0.167 0.000 0.868 580 T HN 0.134 nan 8.240 nan 0.000 0.444 581 I N 1.524 121.873 120.570 -0.369 0.000 2.179 581 I HA -0.169 4.001 4.170 0.001 0.000 0.242 581 I C 3.015 178.988 176.117 -0.240 0.000 1.088 581 I CA 1.132 62.204 61.300 -0.380 0.000 1.357 581 I CB -0.682 37.010 38.000 -0.514 0.000 1.051 581 I HN 0.175 nan 8.210 nan 0.000 0.409 582 A N 0.750 123.470 122.820 -0.167 0.000 1.903 582 A HA -0.322 3.998 4.320 0.001 0.000 0.219 582 A C 2.227 179.754 177.584 -0.096 0.000 1.191 582 A CA 2.463 54.440 52.037 -0.100 0.000 0.638 582 A CB -0.688 18.277 19.000 -0.059 0.000 0.823 582 A HN 0.465 nan 8.150 nan 0.000 0.451 583 E N 0.238 120.379 120.200 -0.099 0.000 2.017 583 E HA -0.174 4.177 4.350 0.001 0.000 0.193 583 E C 1.919 178.465 176.600 -0.090 0.000 0.997 583 E CA 1.988 58.340 56.400 -0.080 0.000 0.804 583 E CB -0.334 29.322 29.700 -0.074 0.000 0.757 583 E HN 0.614 nan 8.360 nan 0.000 0.448 584 K N -0.123 120.201 120.400 -0.126 0.000 2.211 584 K HA -0.121 4.199 4.320 0.001 0.000 0.204 584 K C 2.231 178.752 176.600 -0.133 0.000 1.047 584 K CA 1.280 57.488 56.287 -0.132 0.000 0.935 584 K CB -0.192 32.201 32.500 -0.177 0.000 0.728 584 K HN 0.211 nan 8.250 nan 0.000 0.452 585 L N 0.024 121.157 121.223 -0.150 0.000 2.095 585 L HA -0.092 4.249 4.340 0.001 0.000 0.204 585 L C 2.583 179.424 176.870 -0.047 0.000 1.080 585 L CA 0.871 55.635 54.840 -0.126 0.000 0.759 585 L CB -0.306 41.673 42.059 -0.134 0.000 0.914 585 L HN 0.114 nan 8.230 nan 0.000 0.439 586 R N -0.258 120.216 120.500 -0.043 0.000 2.117 586 R HA -0.197 4.143 4.340 0.001 0.000 0.243 586 R C 2.447 178.751 176.300 0.007 0.000 1.143 586 R CA 1.392 57.484 56.100 -0.014 0.000 0.968 586 R CB 0.013 30.300 30.300 -0.022 0.000 0.863 586 R HN 0.421 nan 8.270 nan 0.000 0.444 587 Q N -0.575 119.222 119.800 -0.005 0.000 2.046 587 Q HA -0.089 4.252 4.340 0.001 0.000 0.200 587 Q C 2.137 178.166 176.000 0.049 0.000 0.975 587 Q CA 1.546 57.355 55.803 0.010 0.000 0.836 587 Q CB -0.338 28.394 28.738 -0.011 0.000 0.896 587 Q HN 0.363 nan 8.270 nan 0.000 0.428 588 A N 1.164 124.021 122.820 0.061 0.000 1.972 588 A HA -0.156 4.164 4.320 0.001 0.000 0.219 588 A C 2.132 179.902 177.584 0.309 0.000 1.169 588 A CA 1.199 53.332 52.037 0.160 0.000 0.635 588 A CB -0.559 18.531 19.000 0.150 0.000 0.810 588 A HN 0.298 nan 8.150 nan 0.000 0.446 589 L N 0.824 122.161 121.223 0.190 0.000 2.056 589 L HA -0.133 4.207 4.340 0.001 0.000 0.207 589 L C 2.786 179.805 176.870 0.249 0.000 1.078 589 L CA 2.711 57.672 54.840 0.201 0.000 0.749 589 L CB -0.866 41.232 42.059 0.064 0.000 0.901 589 L HN 0.530 nan 8.230 nan 0.000 0.433 590 S N -0.573 115.214 115.700 0.145 0.000 2.365 590 S HA -0.318 4.153 4.470 0.001 0.000 0.225 590 S C 2.223 176.883 174.600 0.100 0.000 1.039 590 S CA 1.401 59.662 58.200 0.101 0.000 1.033 590 S CB -0.835 62.397 63.200 0.052 0.000 0.887 590 S HN 0.537 nan 8.310 nan 0.000 0.447 591 R N -0.161 120.382 120.500 0.072 0.000 2.303 591 R HA 0.076 4.416 4.340 0.001 0.000 0.225 591 R C -0.556 175.644 176.300 -0.167 0.000 1.114 591 R CA 0.609 56.671 56.100 -0.063 0.000 1.007 591 R CB -0.299 29.914 30.300 -0.145 0.000 0.861 591 R HN 0.449 nan 8.270 nan 0.000 0.471 592 F N 2.170 122.136 119.950 0.027 0.000 2.390 592 F HA 0.256 4.784 4.527 0.001 0.000 0.361 592 F C -1.409 174.408 175.800 0.027 0.000 1.124 592 F CA -2.623 55.397 58.000 0.033 0.000 1.149 592 F CB 0.769 39.792 39.000 0.038 0.000 1.160 592 F HN -0.047 nan 8.300 nan 0.000 0.501 593 P HA 0.126 nan 4.420 nan 0.000 0.272 593 P C -0.193 177.177 177.300 0.117 0.000 1.230 593 P CA -0.100 63.058 63.100 0.096 0.000 0.788 593 P CB 1.343 33.076 31.700 0.056 0.000 0.949 594 V N 0.000 119.962 119.914 0.080 0.000 2.409 594 V HA 0.000 4.120 4.120 0.001 0.000 0.244 594 V CA 0.000 62.340 62.300 0.067 0.000 1.235 594 V CB 0.000 31.852 31.823 0.048 0.000 1.184 594 V HN 0.000 nan 8.190 nan 0.000 0.556