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_B DATA FIRST_RESID 214 DATA SEQUENCE PGTEQYLLAK QLAKPKEKIP IIVGDYGPXW VYPTSTFDCV VADPXXXXXX DATA SEQUENCE XXXXSYIEYQ LTPTNTNRSV NHRYKHFDWL YERLLVKFGS AIPIPSLPDK DATA SEQUENCE QVTGXXXXEF 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 0.000 177.307 177.300 0.012 0.000 1.155 214 P CA 0.000 63.104 63.100 0.006 0.000 0.800 214 P CB 0.000 31.702 31.700 0.004 0.000 0.726 215 G N 1.060 109.868 108.800 0.015 0.000 2.396 215 G HA2 -0.122 3.838 3.960 0.001 0.000 0.214 215 G HA3 -0.122 3.838 3.960 0.001 0.000 0.214 215 G C 1.141 176.069 174.900 0.046 0.000 1.166 215 G CA 1.544 46.660 45.100 0.026 0.000 0.793 215 G HN 0.344 nan 8.290 nan 0.000 0.533 216 T N 1.517 116.092 114.554 0.034 0.000 2.803 216 T HA -0.103 4.248 4.350 0.001 0.000 0.269 216 T C 2.068 176.792 174.700 0.039 0.000 1.052 216 T CA 1.709 63.832 62.100 0.037 0.000 1.136 216 T CB -0.154 68.717 68.868 0.005 0.000 0.864 216 T HN 0.404 nan 8.240 nan 0.000 0.467 217 E N 0.691 120.904 120.200 0.022 0.000 2.285 217 E HA -0.011 4.340 4.350 0.001 0.000 0.194 217 E C 2.298 178.909 176.600 0.018 0.000 0.997 217 E CA 0.257 56.661 56.400 0.007 0.000 0.845 217 E CB -0.191 29.509 29.700 -0.000 0.000 0.782 217 E HN 0.211 nan 8.360 nan 0.000 0.491 218 Q N -0.263 119.564 119.800 0.046 0.000 2.016 218 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 218 Q C 1.888 177.953 176.000 0.108 0.000 0.978 218 Q CA 1.467 57.306 55.803 0.061 0.000 0.833 218 Q CB -0.398 28.378 28.738 0.063 0.000 0.895 218 Q HN 0.463 nan 8.270 nan 0.000 0.427 219 Y N 0.585 120.884 120.300 -0.002 0.000 2.220 219 Y HA -0.056 4.494 4.550 0.000 0.000 0.291 219 Y C 1.991 177.885 175.900 -0.009 0.000 1.129 219 Y CA 1.136 59.240 58.100 0.006 0.000 1.161 219 Y CB -0.347 38.129 38.460 0.027 0.000 0.997 219 Y HN 0.065 nan 8.280 nan 0.000 0.522 220 L N -0.253 120.883 121.223 -0.146 0.000 2.362 220 L HA -0.122 4.219 4.340 0.001 0.000 0.219 220 L C 1.135 177.892 176.870 -0.187 0.000 1.134 220 L CA 0.936 55.620 54.840 -0.260 0.000 0.807 220 L CB -0.221 41.760 42.059 -0.129 0.000 0.927 220 L HN 0.271 nan 8.230 nan 0.000 0.447 221 L N -1.491 119.665 121.223 -0.111 0.000 3.298 221 L HA 0.364 4.705 4.340 0.001 0.000 0.296 221 L C 0.985 177.826 176.870 -0.048 0.000 1.237 221 L CA -0.534 54.261 54.840 -0.074 0.000 1.038 221 L CB 0.280 42.312 42.059 -0.045 0.000 1.423 221 L HN 0.012 nan 8.230 nan 0.000 0.605 222 A N 0.461 123.257 122.820 -0.039 0.000 2.433 222 A HA 0.111 4.432 4.320 0.001 0.000 0.250 222 A C 1.284 178.860 177.584 -0.014 0.000 1.113 222 A CA 0.269 52.304 52.037 -0.004 0.000 0.794 222 A CB 0.410 19.434 19.000 0.040 0.000 1.067 222 A HN 0.298 nan 8.150 nan 0.000 0.510 223 K N -1.046 119.354 120.400 0.000 0.000 2.062 223 K HA -0.093 4.228 4.320 0.001 0.000 0.205 223 K C 0.458 177.058 176.600 0.001 0.000 1.051 223 K CA 1.130 57.416 56.287 -0.002 0.000 0.941 223 K CB -0.008 32.494 32.500 0.003 0.000 0.719 223 K HN 0.632 nan 8.250 nan 0.000 0.440 224 Q N -0.210 119.599 119.800 0.015 0.000 2.480 224 Q HA -0.174 4.166 4.340 0.001 0.000 0.265 224 Q C 0.546 176.560 176.000 0.022 0.000 1.072 224 Q CA 0.242 56.061 55.803 0.027 0.000 1.018 224 Q CB -1.628 27.120 28.738 0.018 0.000 1.433 224 Q HN 0.277 nan 8.270 nan 0.000 0.513 225 L N -0.892 120.341 121.223 0.016 0.000 2.551 225 L HA 0.260 4.601 4.340 0.001 0.000 0.228 225 L C 0.691 177.572 176.870 0.018 0.000 1.153 225 L CA 1.282 56.130 54.840 0.013 0.000 0.851 225 L CB -0.331 41.734 42.059 0.009 0.000 0.959 225 L HN 0.374 nan 8.230 nan 0.000 0.451 226 A N 0.520 123.354 122.820 0.024 0.000 2.396 226 A HA 0.307 4.627 4.320 0.001 0.000 0.279 226 A C 0.062 177.667 177.584 0.034 0.000 1.165 226 A CA -0.237 51.816 52.037 0.027 0.000 0.824 226 A CB -0.157 18.862 19.000 0.030 0.000 1.100 226 A HN 0.274 nan 8.150 nan 0.000 0.516 227 K N 4.218 124.635 120.400 0.028 0.000 2.235 227 K HA 0.426 4.746 4.320 0.001 0.000 0.266 227 K C -2.461 174.156 176.600 0.029 0.000 0.980 227 K CA -1.647 54.658 56.287 0.031 0.000 0.849 227 K CB 1.444 33.959 32.500 0.025 0.000 1.098 227 K HN 0.594 nan 8.250 nan 0.000 0.445 228 P HA 0.017 nan 4.420 nan 0.000 0.268 228 P C -0.506 176.808 177.300 0.025 0.000 1.205 228 P CA -0.068 63.049 63.100 0.028 0.000 0.771 228 P CB 1.133 32.853 31.700 0.034 0.000 0.858 229 K N 1.524 121.936 120.400 0.020 0.000 2.102 229 K HA -0.026 4.295 4.320 0.001 0.000 0.206 229 K C 0.673 177.288 176.600 0.025 0.000 1.031 229 K CA 0.889 57.188 56.287 0.021 0.000 0.962 229 K CB -0.150 32.361 32.500 0.017 0.000 0.811 229 K HN 0.463 nan 8.250 nan 0.000 0.453 230 E N 2.879 123.094 120.200 0.025 0.000 2.594 230 E HA 0.068 4.418 4.350 0.001 0.000 0.300 230 E C -0.992 175.627 176.600 0.033 0.000 1.568 230 E CA 0.016 56.435 56.400 0.031 0.000 1.811 230 E CB -0.631 29.091 29.700 0.037 0.000 1.458 230 E HN 0.066 nan 8.360 nan 0.000 0.470 231 K N 1.122 121.543 120.400 0.034 0.000 2.550 231 K HA 0.006 4.326 4.320 0.001 0.000 0.280 231 K C -0.045 176.583 176.600 0.046 0.000 0.987 231 K CA 0.525 56.837 56.287 0.042 0.000 1.048 231 K CB 0.410 32.935 32.500 0.042 0.000 0.879 231 K HN 0.377 nan 8.250 nan 0.000 0.491 232 I N 5.977 126.585 120.570 0.063 0.000 2.359 232 I HA 0.184 4.354 4.170 0.001 0.000 0.284 232 I C -1.802 174.397 176.117 0.138 0.000 1.018 232 I CA -2.364 58.983 61.300 0.078 0.000 1.173 232 I CB 1.260 39.303 38.000 0.072 0.000 1.326 232 I HN 0.445 nan 8.210 nan 0.000 0.462 233 P HA 0.386 nan 4.420 nan 0.000 0.274 233 P C -0.724 176.698 177.300 0.204 0.000 1.237 233 P CA -0.080 63.099 63.100 0.132 0.000 0.793 233 P CB 1.810 33.568 31.700 0.097 0.000 0.977 234 I N 1.890 122.537 120.570 0.130 0.000 2.644 234 I HA 0.380 4.550 4.170 0.001 0.000 0.291 234 I C 0.285 176.437 176.117 0.058 0.000 1.180 234 I CA -0.869 60.489 61.300 0.098 0.000 1.040 234 I CB 2.069 40.095 38.000 0.043 0.000 1.255 234 I HN 0.317 nan 8.210 nan 0.000 0.422 235 I N 2.779 123.398 120.570 0.082 0.000 3.445 235 I HA 0.667 4.837 4.170 0.001 0.000 0.303 235 I C -1.020 175.165 176.117 0.114 0.000 1.129 235 I CA -1.094 60.257 61.300 0.085 0.000 0.989 235 I CB 2.260 40.312 38.000 0.087 0.000 1.314 235 I HN 0.105 nan 8.210 nan 0.000 0.488 236 V N 2.233 122.213 119.914 0.110 0.000 2.266 236 V HA 0.462 4.583 4.120 0.001 0.000 0.271 236 V C 0.871 177.019 176.094 0.089 0.000 1.032 236 V CA -0.258 62.112 62.300 0.117 0.000 0.806 236 V CB 0.113 32.012 31.823 0.127 0.000 1.052 236 V HN 0.973 nan 8.190 nan 0.000 0.449 237 G N 2.090 110.951 108.800 0.100 0.000 2.479 237 G HA2 0.048 4.009 3.960 0.001 0.000 0.275 237 G HA3 0.048 4.009 3.960 0.001 0.000 0.275 237 G C 0.713 175.632 174.900 0.031 0.000 1.421 237 G CA -0.117 45.024 45.100 0.069 0.000 1.059 237 G HN 0.585 nan 8.290 nan 0.000 0.535 238 D N -0.902 119.446 120.400 -0.087 0.000 2.271 238 D HA -0.069 4.571 4.640 0.001 0.000 0.207 238 D C 0.070 176.296 176.300 -0.123 0.000 0.983 238 D CA 1.473 55.340 54.000 -0.222 0.000 0.878 238 D CB -0.075 40.434 40.800 -0.486 0.000 0.920 238 D HN 0.546 nan 8.370 nan 0.000 0.479 239 Y N -2.723 117.572 120.300 -0.008 0.000 2.274 239 Y HA 0.440 4.991 4.550 0.001 0.000 0.323 239 Y C 0.153 176.042 175.900 -0.018 0.000 1.171 239 Y CA -1.156 56.934 58.100 -0.017 0.000 1.163 239 Y CB 0.668 39.112 38.460 -0.027 0.000 1.183 239 Y HN -0.014 nan 8.280 nan 0.000 0.424 240 G N 3.342 112.230 108.800 0.147 0.000 2.755 240 G HA2 -0.146 3.814 3.960 0.001 0.000 0.686 240 G HA3 -0.146 3.814 3.960 0.001 0.000 0.686 240 G C -2.758 172.176 174.900 0.058 0.000 1.427 240 G CA -0.773 44.354 45.100 0.045 0.000 0.873 240 G HN 0.599 nan 8.290 nan 0.000 0.580 244 V N 3.023 123.067 119.914 0.216 0.000 2.304 244 V HA 0.167 4.287 4.120 0.001 0.000 0.262 244 V C -0.650 175.506 176.094 0.103 0.000 1.061 244 V CA -0.447 61.963 62.300 0.182 0.000 0.872 244 V CB -1.009 30.891 31.823 0.129 0.000 1.077 244 V HN 0.281 nan 8.190 nan 0.000 0.480 245 Y N 6.678 127.028 120.300 0.083 0.000 2.377 245 Y HA 0.346 4.896 4.550 0.001 0.000 0.330 245 Y C -0.726 175.194 175.900 0.035 0.000 1.108 245 Y CA -2.289 55.834 58.100 0.038 0.000 1.308 245 Y CB -0.033 38.450 38.460 0.038 0.000 1.216 245 Y HN 0.472 nan 8.280 nan 0.000 0.518 246 P HA 0.033 nan 4.420 nan 0.000 0.282 246 P C 0.156 177.528 177.300 0.119 0.000 1.286 246 P CA -0.243 62.925 63.100 0.115 0.000 0.777 246 P CB 0.917 32.679 31.700 0.104 0.000 1.184 247 T N -1.701 112.912 114.554 0.098 0.000 3.252 247 T HA 0.255 4.605 4.350 0.001 0.000 0.286 247 T C -0.030 174.722 174.700 0.086 0.000 1.013 247 T CA -0.167 61.982 62.100 0.082 0.000 0.914 247 T CB -0.846 68.062 68.868 0.065 0.000 1.131 247 T HN 0.340 nan 8.240 nan 0.000 0.529 248 S N 1.492 117.260 115.700 0.113 0.000 2.825 248 S HA 0.170 4.640 4.470 0.001 0.000 0.242 248 S C 0.250 174.971 174.600 0.201 0.000 0.980 248 S CA -0.693 57.591 58.200 0.139 0.000 1.107 248 S CB 0.240 63.523 63.200 0.139 0.000 1.172 248 S HN 0.688 nan 8.310 nan 0.000 0.483 249 T N 1.474 116.106 114.554 0.130 0.000 2.849 249 T HA 0.213 4.563 4.350 0.001 0.000 0.289 249 T C -0.136 174.641 174.700 0.128 0.000 1.010 249 T CA -0.041 62.098 62.100 0.066 0.000 1.161 249 T CB -0.763 68.110 68.868 0.009 0.000 0.989 249 T HN 0.400 nan 8.240 nan 0.000 0.523 250 F N 0.676 120.673 119.950 0.077 0.000 2.493 250 F HA 0.771 5.298 4.527 0.001 0.000 0.329 250 F C -0.265 175.599 175.800 0.108 0.000 1.126 250 F CA -1.720 56.331 58.000 0.085 0.000 0.937 250 F CB 1.143 40.193 39.000 0.084 0.000 1.146 250 F HN 0.507 nan 8.300 nan 0.000 0.442 251 D N 1.925 122.430 120.400 0.175 0.000 2.475 251 D HA 0.549 5.190 4.640 0.001 0.000 0.286 251 D C -1.230 175.233 176.300 0.270 0.000 1.205 251 D CA -0.345 53.735 54.000 0.133 0.000 1.092 251 D CB 1.844 42.709 40.800 0.109 0.000 1.147 251 D HN 0.932 nan 8.370 nan 0.000 0.575 252 C N 1.074 120.513 119.300 0.232 0.000 3.050 252 C HA 0.450 4.911 4.460 0.001 0.000 0.416 252 C C -1.170 173.952 174.990 0.221 0.000 0.994 252 C CA -0.694 58.479 59.018 0.258 0.000 1.222 252 C CB -0.351 27.587 27.740 0.329 0.000 1.612 252 C HN 0.318 nan 8.230 nan 0.000 0.550 253 V N 5.455 125.484 119.914 0.192 0.000 2.834 253 V HA 0.680 4.800 4.120 0.001 0.000 0.301 253 V C 0.131 176.348 176.094 0.205 0.000 1.066 253 V CA -0.260 62.145 62.300 0.175 0.000 1.052 253 V CB 1.529 33.437 31.823 0.141 0.000 1.021 253 V HN 0.743 nan 8.190 nan 0.000 0.480 254 V N 2.281 122.316 119.914 0.201 0.000 2.668 254 V HA 0.931 5.051 4.120 0.001 0.000 0.304 254 V C 0.104 176.335 176.094 0.229 0.000 1.071 254 V CA 0.552 62.998 62.300 0.244 0.000 0.894 254 V CB 1.132 33.099 31.823 0.240 0.000 1.008 254 V HN 1.375 nan 8.190 nan 0.000 0.425 255 A N 2.834 125.802 122.820 0.247 0.000 5.729 255 A HA 0.510 4.830 4.320 0.001 0.000 0.182 255 A C -0.899 176.762 177.584 0.128 0.000 0.904 255 A CA 0.010 52.162 52.037 0.192 0.000 0.822 255 A CB -0.142 18.936 19.000 0.130 0.000 2.141 255 A HN 0.714 nan 8.150 nan 0.000 1.054 256 D N 1.074 121.514 120.400 0.067 0.000 3.003 256 D HA -0.103 4.537 4.640 0.001 0.000 0.223 256 D C -1.871 174.415 176.300 -0.025 0.000 1.204 256 D CA 1.253 55.266 54.000 0.022 0.000 0.828 256 D CB -0.966 39.851 40.800 0.029 0.000 0.918 256 D HN 0.473 nan 8.370 nan 0.000 0.401 269 Y N 3.144 123.431 120.300 -0.022 0.000 2.344 269 Y HA 0.741 5.291 4.550 0.001 0.000 0.330 269 Y C 0.669 176.551 175.900 -0.031 0.000 1.330 269 Y CA -1.481 56.608 58.100 -0.019 0.000 1.479 269 Y CB 0.209 38.666 38.460 -0.005 0.000 1.428 269 Y HN 0.356 nan 8.280 nan 0.000 0.544 270 I N 1.727 122.417 120.570 0.200 0.000 2.581 270 I HA 0.038 4.209 4.170 0.001 0.000 0.285 270 I C -0.264 175.933 176.117 0.134 0.000 1.129 270 I CA 0.015 61.342 61.300 0.045 0.000 1.397 270 I CB -0.779 37.219 38.000 -0.003 0.000 1.399 270 I HN 0.728 nan 8.210 nan 0.000 0.537 271 E N 6.378 126.575 120.200 -0.005 0.000 2.207 271 E HA 0.275 4.625 4.350 0.001 0.000 0.250 271 E C -1.121 175.533 176.600 0.090 0.000 0.890 271 E CA -0.642 55.826 56.400 0.113 0.000 0.749 271 E CB 1.091 30.800 29.700 0.014 0.000 1.193 271 E HN 0.313 nan 8.360 nan 0.000 0.423 272 Y N 1.472 121.941 120.300 0.281 0.000 2.497 272 Y HA -0.014 4.536 4.550 0.001 0.000 0.334 272 Y C 0.887 176.939 175.900 0.254 0.000 1.199 272 Y CA 0.278 58.548 58.100 0.283 0.000 1.425 272 Y CB 0.508 39.214 38.460 0.409 0.000 1.291 272 Y HN 0.380 nan 8.280 nan 0.000 0.562 273 Q N 3.288 123.280 119.800 0.320 0.000 2.340 273 Q HA 0.401 4.742 4.340 0.001 0.000 0.259 273 Q C -1.845 174.310 176.000 0.259 0.000 0.964 273 Q CA -0.910 55.022 55.803 0.216 0.000 0.900 273 Q CB 0.672 29.476 28.738 0.110 0.000 1.228 273 Q HN 0.613 nan 8.270 nan 0.000 0.449 274 L N 3.369 124.750 121.223 0.263 0.000 2.276 274 L HA 0.386 4.726 4.340 0.001 0.000 0.286 274 L C -0.136 176.837 176.870 0.172 0.000 1.061 274 L CA 0.113 55.122 54.840 0.282 0.000 0.807 274 L CB 1.809 44.096 42.059 0.380 0.000 1.177 274 L HN 0.537 nan 8.230 nan 0.000 0.429 275 T N 4.051 118.706 114.554 0.168 0.000 3.064 275 T HA 0.316 4.666 4.350 0.001 0.000 0.367 275 T C -2.612 172.168 174.700 0.134 0.000 1.202 275 T CA -1.120 61.049 62.100 0.115 0.000 1.133 275 T CB 0.860 69.784 68.868 0.094 0.000 1.074 275 T HN 0.296 nan 8.240 nan 0.000 0.519 276 P HA 0.108 nan 4.420 nan 0.000 0.271 276 P C 0.569 177.945 177.300 0.127 0.000 1.226 276 P CA -0.198 63.001 63.100 0.164 0.000 0.765 276 P CB 0.395 32.166 31.700 0.117 0.000 0.835 277 T N -0.058 114.599 114.554 0.171 0.000 4.320 277 T HA 0.128 4.478 4.350 0.001 0.000 0.221 277 T C 0.601 175.381 174.700 0.133 0.000 0.896 277 T CA -0.142 62.039 62.100 0.135 0.000 0.928 277 T CB -1.199 67.754 68.868 0.143 0.000 1.369 277 T HN 0.410 nan 8.240 nan 0.000 0.836 278 N N 0.359 119.098 118.700 0.065 0.000 2.026 278 N HA 0.009 4.750 4.740 0.001 0.000 0.239 278 N C 1.253 176.736 175.510 -0.045 0.000 1.283 278 N CA 0.636 53.686 53.050 0.000 0.000 0.816 278 N CB 0.715 39.117 38.487 -0.141 0.000 1.263 278 N HN 0.475 nan 8.380 nan 0.000 0.470 279 T N -3.097 111.430 114.554 -0.045 0.000 3.130 279 T HA 0.239 4.590 4.350 0.001 0.000 0.288 279 T C -0.165 174.517 174.700 -0.029 0.000 0.936 279 T CA 0.006 62.076 62.100 -0.049 0.000 0.897 279 T CB -0.209 68.612 68.868 -0.077 0.000 1.178 279 T HN 0.131 nan 8.240 nan 0.000 0.543 280 N N 1.835 120.529 118.700 -0.009 0.000 2.693 280 N HA -0.158 4.582 4.740 0.001 0.000 0.249 280 N C -0.698 174.799 175.510 -0.021 0.000 1.119 280 N CA 0.710 53.759 53.050 -0.002 0.000 0.717 280 N CB -1.073 37.416 38.487 0.002 0.000 1.071 280 N HN 0.675 nan 8.380 nan 0.000 0.555 281 R N 0.615 121.092 120.500 -0.038 0.000 2.272 281 R HA 0.341 4.681 4.340 0.001 0.000 0.323 281 R C 0.106 176.357 176.300 -0.082 0.000 1.002 281 R CA -0.379 55.681 56.100 -0.068 0.000 0.900 281 R CB 1.150 31.398 30.300 -0.087 0.000 1.151 281 R HN -0.001 nan 8.270 nan 0.000 0.507 282 S N 1.242 116.896 115.700 -0.077 0.000 2.587 282 S HA 0.282 4.752 4.470 0.001 0.000 0.260 282 S C 0.299 174.795 174.600 -0.174 0.000 1.353 282 S CA -0.505 57.647 58.200 -0.079 0.000 0.995 282 S CB 0.943 64.109 63.200 -0.057 0.000 0.912 282 S HN 0.471 nan 8.310 nan 0.000 0.568 283 V N -0.873 118.945 119.914 -0.160 0.000 3.023 283 V HA 0.553 4.673 4.120 0.001 0.000 0.294 283 V C -1.195 174.796 176.094 -0.172 0.000 1.324 283 V CA -1.041 61.068 62.300 -0.317 0.000 0.979 283 V CB 1.613 33.204 31.823 -0.387 0.000 1.093 283 V HN 0.852 nan 8.190 nan 0.000 0.434 284 N N 1.982 120.541 118.700 -0.235 0.000 2.370 284 N HA 0.672 5.412 4.740 0.001 0.000 0.303 284 N C -1.557 173.777 175.510 -0.294 0.000 1.103 284 N CA -0.702 52.275 53.050 -0.122 0.000 0.848 284 N CB 1.580 40.026 38.487 -0.069 0.000 1.235 284 N HN 0.827 nan 8.380 nan 0.000 0.496 285 H N 0.635 119.745 119.070 0.065 0.000 2.974 285 H HA 0.252 4.809 4.556 0.001 0.000 0.366 285 H C -0.613 174.839 175.328 0.207 0.000 1.155 285 H CA -0.568 55.483 56.048 0.006 0.000 1.186 285 H CB 2.084 31.596 29.762 -0.416 0.000 1.799 285 H HN 0.619 nan 8.280 nan 0.000 0.541 286 R N 1.071 121.702 120.500 0.219 0.000 2.486 286 R HA 0.177 4.517 4.340 0.001 0.000 0.286 286 R C 0.541 177.065 176.300 0.374 0.000 0.999 286 R CA -0.638 55.647 56.100 0.309 0.000 0.993 286 R CB 0.985 31.331 30.300 0.077 0.000 1.084 286 R HN 0.504 nan 8.270 nan 0.000 0.487 287 Y N 2.042 122.630 120.300 0.481 0.000 2.073 287 Y HA -0.426 4.124 4.550 0.000 0.000 0.270 287 Y C 2.244 178.334 175.900 0.316 0.000 1.226 287 Y CA 2.633 61.022 58.100 0.482 0.000 1.117 287 Y CB -0.129 38.495 38.460 0.275 0.000 0.939 287 Y HN 0.845 nan 8.280 nan 0.000 0.504 288 K N -0.890 119.614 120.400 0.173 0.000 2.107 288 K HA -0.318 4.003 4.320 0.001 0.000 0.211 288 K C 1.893 178.589 176.600 0.159 0.000 1.049 288 K CA 2.300 58.630 56.287 0.072 0.000 0.927 288 K CB -0.571 31.913 32.500 -0.028 0.000 0.714 288 K HN 0.671 nan 8.250 nan 0.000 0.452 289 H N -1.581 117.542 119.070 0.089 0.000 2.387 289 H HA -0.104 4.452 4.556 0.001 0.000 0.299 289 H C 1.919 177.335 175.328 0.146 0.000 1.090 289 H CA 1.298 57.407 56.048 0.103 0.000 1.332 289 H CB -0.015 29.635 29.762 -0.187 0.000 1.386 289 H HN 0.184 nan 8.280 nan 0.000 0.516 290 F N 1.112 121.187 119.950 0.208 0.000 2.102 290 F HA -0.164 4.363 4.527 0.000 0.000 0.298 290 F C 1.943 177.623 175.800 -0.200 0.000 1.105 290 F CA 1.490 59.437 58.000 -0.088 0.000 1.239 290 F CB -0.442 38.319 39.000 -0.398 0.000 0.991 290 F HN 0.111 nan 8.300 nan 0.000 0.474 291 D N -1.407 118.954 120.400 -0.066 0.000 2.182 291 D HA -0.249 4.391 4.640 0.001 0.000 0.201 291 D C 1.764 178.136 176.300 0.120 0.000 0.986 291 D CA 1.316 55.294 54.000 -0.038 0.000 0.847 291 D CB -0.369 40.402 40.800 -0.048 0.000 0.942 291 D HN 0.393 nan 8.370 nan 0.000 0.467 292 W N 0.834 122.172 121.300 0.063 0.000 2.379 292 W HA -0.107 4.553 4.660 0.001 0.000 0.307 292 W C 1.888 178.445 176.519 0.063 0.000 1.200 292 W CA 0.690 58.089 57.345 0.091 0.000 1.297 292 W CB -0.389 29.177 29.460 0.177 0.000 1.140 292 W HN -0.000 nan 8.180 nan 0.000 0.507 293 L N 0.309 121.636 121.223 0.173 0.000 2.027 293 L HA -0.165 4.175 4.340 0.001 0.000 0.206 293 L C 2.428 179.272 176.870 -0.043 0.000 1.074 293 L CA 2.378 57.188 54.840 -0.050 0.000 0.745 293 L CB -1.815 40.038 42.059 -0.344 0.000 0.898 293 L HN 0.295 nan 8.230 nan 0.000 0.433 294 Y N 0.598 120.850 120.300 -0.081 0.000 2.070 294 Y HA -0.288 4.263 4.550 0.000 0.000 0.280 294 Y C 2.576 178.428 175.900 -0.079 0.000 1.148 294 Y CA 2.298 60.407 58.100 0.014 0.000 1.125 294 Y CB -0.540 37.828 38.460 -0.154 0.000 0.975 294 Y HN 0.402 nan 8.280 nan 0.000 0.492 295 E N -0.308 119.705 120.200 -0.311 0.000 2.070 295 E HA -0.265 4.085 4.350 0.001 0.000 0.197 295 E C 2.302 178.624 176.600 -0.462 0.000 1.004 295 E CA 1.609 57.761 56.400 -0.412 0.000 0.805 295 E CB -0.031 29.529 29.700 -0.233 0.000 0.744 295 E HN 0.323 nan 8.360 nan 0.000 0.451 296 R N 0.067 120.238 120.500 -0.547 0.000 2.081 296 R HA -0.117 4.223 4.340 0.001 0.000 0.235 296 R C 2.511 178.599 176.300 -0.354 0.000 1.131 296 R CA 0.902 56.677 56.100 -0.542 0.000 0.960 296 R CB -0.829 28.989 30.300 -0.804 0.000 0.856 296 R HN 0.323 nan 8.270 nan 0.000 0.436 297 L N 0.382 121.445 121.223 -0.267 0.000 2.046 297 L HA -0.185 4.156 4.340 0.001 0.000 0.208 297 L C 2.456 179.218 176.870 -0.180 0.000 1.077 297 L CA 0.731 55.504 54.840 -0.112 0.000 0.747 297 L CB -0.501 41.518 42.059 -0.067 0.000 0.896 297 L HN 0.103 nan 8.230 nan 0.000 0.432 298 L N -0.479 120.528 121.223 -0.359 0.000 2.012 298 L HA -0.179 4.161 4.340 0.001 0.000 0.210 298 L C 2.379 179.081 176.870 -0.279 0.000 1.073 298 L CA 1.672 56.290 54.840 -0.371 0.000 0.748 298 L CB -0.385 41.307 42.059 -0.611 0.000 0.891 298 L HN -0.073 nan 8.230 nan 0.000 0.431 299 V N -0.436 119.299 119.914 -0.299 0.000 2.407 299 V HA -0.287 3.833 4.120 0.001 0.000 0.248 299 V C 2.585 178.495 176.094 -0.308 0.000 1.055 299 V CA 2.105 64.249 62.300 -0.261 0.000 1.049 299 V CB -0.635 31.037 31.823 -0.253 0.000 0.662 299 V HN 0.495 nan 8.190 nan 0.000 0.455 300 K N -0.327 119.829 120.400 -0.406 0.000 1.995 300 K HA -0.039 4.281 4.320 0.001 0.000 0.207 300 K C 1.709 177.816 176.600 -0.821 0.000 1.041 300 K CA 1.618 57.498 56.287 -0.678 0.000 0.942 300 K CB -0.116 31.810 32.500 -0.957 0.000 0.731 300 K HN 0.422 nan 8.250 nan 0.000 0.439 301 F N -0.059 119.726 119.950 -0.275 0.000 2.695 301 F HA 0.283 4.810 4.527 0.001 0.000 0.303 301 F C 1.821 177.465 175.800 -0.260 0.000 1.091 301 F CA -0.001 57.816 58.000 -0.306 0.000 1.300 301 F CB 0.086 38.868 39.000 -0.365 0.000 1.071 301 F HN 0.181 nan 8.300 nan 0.000 0.578 302 G N 0.560 109.293 108.800 -0.113 0.000 2.507 302 G HA2 -0.325 3.635 3.960 0.001 0.000 0.221 302 G HA3 -0.325 3.635 3.960 0.001 0.000 0.221 302 G C 1.613 176.479 174.900 -0.056 0.000 1.119 302 G CA 1.454 46.493 45.100 -0.102 0.000 0.751 302 G HN 0.446 nan 8.290 nan 0.000 0.574 303 S N -0.706 114.971 115.700 -0.038 0.000 2.605 303 S HA 0.633 5.104 4.470 0.001 0.000 0.217 303 S C 1.512 176.232 174.600 0.200 0.000 0.958 303 S CA 0.688 58.939 58.200 0.084 0.000 0.919 303 S CB 0.707 63.991 63.200 0.140 0.000 0.780 303 S HN 0.643 nan 8.310 nan 0.000 0.507 304 A N 0.773 123.626 122.820 0.054 0.000 2.141 304 A HA 0.608 4.928 4.320 0.001 0.000 0.196 304 A C 0.334 177.994 177.584 0.127 0.000 1.502 304 A CA -0.087 52.028 52.037 0.129 0.000 1.075 304 A CB 0.539 19.412 19.000 -0.212 0.000 1.217 304 A HN 0.456 nan 8.150 nan 0.000 0.477 305 I N 0.656 121.229 120.570 0.004 0.000 2.582 305 I HA 0.359 4.529 4.170 0.001 0.000 0.292 305 I C -2.945 173.092 176.117 -0.134 0.000 1.066 305 I CA -2.475 58.791 61.300 -0.056 0.000 1.053 305 I CB 2.549 40.405 38.000 -0.241 0.000 1.241 305 I HN -0.109 nan 8.210 nan 0.000 0.421 306 P HA 0.158 nan 4.420 nan 0.000 0.270 306 P C -0.814 176.515 177.300 0.048 0.000 1.242 306 P CA 0.044 63.066 63.100 -0.130 0.000 0.768 306 P CB 0.175 31.790 31.700 -0.142 0.000 0.820 307 I N 6.629 127.219 120.570 0.034 0.000 2.307 307 I HA 0.216 4.386 4.170 0.001 0.000 0.287 307 I C -1.570 174.687 176.117 0.232 0.000 1.054 307 I CA -2.807 58.545 61.300 0.086 0.000 1.218 307 I CB 0.677 38.676 38.000 -0.001 0.000 1.398 307 I HN 0.175 nan 8.210 nan 0.000 0.475 308 P HA -0.014 nan 4.420 nan 0.000 0.272 308 P C -0.045 177.441 177.300 0.309 0.000 1.239 308 P CA -0.139 63.001 63.100 0.066 0.000 0.807 308 P CB 0.922 32.492 31.700 -0.218 0.000 0.951 309 S N -0.664 115.071 115.700 0.058 0.000 2.475 309 S HA 0.431 4.902 4.470 0.001 0.000 0.298 309 S C 0.222 174.653 174.600 -0.282 0.000 1.119 309 S CA -0.708 57.382 58.200 -0.184 0.000 1.085 309 S CB -0.012 63.081 63.200 -0.179 0.000 1.028 309 S HN 0.221 nan 8.310 nan 0.000 0.489 310 L N 4.543 125.386 121.223 -0.634 0.000 2.473 310 L HA 0.212 4.553 4.340 0.001 0.000 0.268 310 L C -1.493 175.189 176.870 -0.313 0.000 1.215 310 L CA -1.412 53.045 54.840 -0.638 0.000 0.823 310 L CB -0.377 41.207 42.059 -0.791 0.000 1.099 310 L HN 0.490 nan 8.230 nan 0.000 0.483 311 P HA 0.010 nan 4.420 nan 0.000 0.309 311 P C -0.943 176.308 177.300 -0.081 0.000 1.423 311 P CA 0.034 63.058 63.100 -0.127 0.000 0.814 311 P CB 0.302 31.932 31.700 -0.117 0.000 1.900 312 D N -3.791 116.546 120.400 -0.106 0.000 2.722 312 D HA 0.259 4.900 4.640 0.001 0.000 0.231 312 D C -1.392 174.787 176.300 -0.203 0.000 1.218 312 D CA -0.439 53.494 54.000 -0.111 0.000 0.753 312 D CB 0.770 41.517 40.800 -0.088 0.000 1.471 312 D HN 0.123 nan 8.370 nan 0.000 0.455 313 K N 2.420 122.685 120.400 -0.225 0.000 2.278 313 K HA 0.191 4.511 4.320 0.001 0.000 0.289 313 K C 1.108 177.635 176.600 -0.122 0.000 1.080 313 K CA 0.126 56.285 56.287 -0.213 0.000 0.934 313 K CB 0.327 32.709 32.500 -0.197 0.000 1.093 313 K HN 0.420 nan 8.250 nan 0.000 0.459 314 Q N 0.225 119.957 119.800 -0.113 0.000 1.943 314 Q HA -0.108 4.232 4.340 0.001 0.000 0.213 314 Q C 0.943 176.904 176.000 -0.064 0.000 1.017 314 Q CA 2.515 58.268 55.803 -0.083 0.000 0.874 314 Q CB -0.415 28.277 28.738 -0.078 0.000 0.960 314 Q HN 0.659 nan 8.270 nan 0.000 0.417 315 V N -2.661 117.219 119.914 -0.058 0.000 3.087 315 V HA 0.300 4.420 4.120 0.001 0.000 0.311 315 V C -0.412 175.659 176.094 -0.039 0.000 1.333 315 V CA -0.859 61.415 62.300 -0.043 0.000 1.054 315 V CB 1.866 33.667 31.823 -0.036 0.000 1.123 315 V HN 0.087 nan 8.190 nan 0.000 0.473 316 T N 1.874 116.411 114.554 -0.028 0.000 3.162 316 T HA 0.597 4.948 4.350 0.001 0.000 0.316 316 T C 0.199 174.887 174.700 -0.020 0.000 1.182 316 T CA 0.224 62.311 62.100 -0.021 0.000 1.015 316 T CB -0.107 68.753 68.868 -0.013 0.000 1.089 316 T HN 0.995 nan 8.240 nan 0.000 0.646 323 F N 3.359 123.290 119.950 -0.031 0.000 2.034 323 F HA -0.135 4.392 4.527 0.001 0.000 0.298 323 F C 2.570 178.352 175.800 -0.030 0.000 1.193 323 F CA 3.265 61.241 58.000 -0.039 0.000 1.208 323 F CB -1.940 37.036 39.000 -0.040 0.000 0.945 323 F HN 0.352 nan 8.300 nan 0.000 0.521 324 I N -1.465 119.102 120.570 -0.006 0.000 2.335 324 I HA -0.093 4.078 4.170 0.001 0.000 0.251 324 I C 1.321 177.458 176.117 0.033 0.000 1.129 324 I CA 0.937 62.259 61.300 0.038 0.000 1.402 324 I CB -0.956 37.093 38.000 0.081 0.000 1.069 324 I HN 0.234 nan 8.210 nan 0.000 0.424 330 R N 0.954 121.458 120.500 0.006 0.000 2.280 330 R HA 0.167 4.507 4.340 0.001 0.000 0.207 330 R C 2.194 178.502 176.300 0.014 0.000 1.043 330 R CA 0.830 56.934 56.100 0.007 0.000 1.006 330 R CB 0.135 30.416 30.300 -0.032 0.000 0.885 330 R HN 0.182 nan 8.270 nan 0.000 0.467 331 L N 0.668 121.862 121.223 -0.048 0.000 2.127 331 L HA -0.137 4.204 4.340 0.001 0.000 0.203 331 L C 2.469 179.353 176.870 0.023 0.000 1.080 331 L CA 1.099 55.867 54.840 -0.120 0.000 0.768 331 L CB -0.042 41.789 42.059 -0.380 0.000 0.924 331 L HN 0.085 nan 8.230 nan 0.000 0.444 332 Q N 0.441 120.268 119.800 0.045 0.000 2.084 332 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 332 Q C 2.031 178.117 176.000 0.144 0.000 0.978 332 Q CA 2.353 58.223 55.803 0.112 0.000 0.844 332 Q CB -0.313 28.491 28.738 0.110 0.000 0.898 332 Q HN 0.524 nan 8.270 nan 0.000 0.426 333 A N -0.296 122.603 122.820 0.130 0.000 1.883 333 A HA -0.120 4.200 4.320 0.001 0.000 0.217 333 A C 1.059 178.734 177.584 0.152 0.000 1.186 333 A CA 0.994 53.109 52.037 0.130 0.000 0.624 333 A CB -1.245 17.822 19.000 0.111 0.000 0.822 333 A HN 0.639 nan 8.150 nan 0.000 0.444 340 R N 1.490 121.861 120.500 -0.215 0.000 2.075 340 R HA 0.003 4.343 4.340 0.001 0.000 0.232 340 R C 0.876 177.100 176.300 -0.127 0.000 1.126 340 R CA 0.900 56.918 56.100 -0.137 0.000 0.963 340 R CB -1.122 29.150 30.300 -0.047 0.000 0.858 340 R HN 0.633 nan 8.270 nan 0.000 0.435 341 H N 3.748 122.672 119.070 -0.244 0.000 3.187 341 H HA -0.031 4.525 4.556 0.001 0.000 0.286 341 H C -1.326 173.668 175.328 -0.555 0.000 0.944 341 H CA -0.909 54.875 56.048 -0.440 0.000 1.429 341 H CB 1.006 30.440 29.762 -0.548 0.000 1.483 341 H HN -0.005 nan 8.280 nan 0.000 0.555 342 P HA -0.136 nan 4.420 nan 0.000 0.226 342 P C 1.077 178.067 177.300 -0.518 0.000 1.146 342 P CA 0.677 63.406 63.100 -0.618 0.000 0.773 342 P CB 0.586 31.684 31.700 -1.004 0.000 0.772 343 V N -0.564 119.056 119.914 -0.490 0.000 2.911 343 V HA -0.024 4.096 4.120 0.001 0.000 0.237 343 V C 2.551 178.239 176.094 -0.677 0.000 1.156 343 V CA 0.391 62.309 62.300 -0.636 0.000 1.180 343 V CB -0.538 30.663 31.823 -1.035 0.000 0.932 343 V HN -0.109 nan 8.190 nan 0.000 0.483 344 I N 1.961 122.046 120.570 -0.809 0.000 2.194 344 I HA -0.241 3.930 4.170 0.001 0.000 0.246 344 I C 2.781 178.566 176.117 -0.553 0.000 1.093 344 I CA 2.385 63.148 61.300 -0.894 0.000 1.355 344 I CB -1.385 36.035 38.000 -0.966 0.000 1.046 344 I HN 0.542 nan 8.210 nan 0.000 0.413 345 S N 1.061 116.542 115.700 -0.366 0.000 2.348 345 S HA -0.174 4.297 4.470 0.001 0.000 0.221 345 S C 1.547 176.332 174.600 0.309 0.000 1.033 345 S CA 0.976 59.244 58.200 0.113 0.000 1.010 345 S CB -0.648 62.559 63.200 0.013 0.000 0.891 345 S HN 0.453 nan 8.310 nan 0.000 0.442 346 E N 2.488 122.743 120.200 0.092 0.000 2.515 346 E HA 0.033 4.383 4.350 0.001 0.000 0.201 346 E C 0.690 177.342 176.600 0.086 0.000 1.071 346 E CA 0.446 56.907 56.400 0.100 0.000 0.880 346 E CB -0.461 29.247 29.700 0.013 0.000 0.828 346 E HN 0.745 nan 8.360 nan 0.000 0.540 347 S N 0.755 116.507 115.700 0.087 0.000 2.548 347 S HA 0.106 4.576 4.470 0.001 0.000 0.277 347 S C 1.129 175.852 174.600 0.204 0.000 1.315 347 S CA -0.702 57.577 58.200 0.132 0.000 1.050 347 S CB 1.931 65.205 63.200 0.123 0.000 0.918 347 S HN -0.082 nan 8.310 nan 0.000 0.497 348 E N 1.755 122.056 120.200 0.168 0.000 2.065 348 E HA -0.165 4.185 4.350 0.001 0.000 0.201 348 E C 2.107 178.833 176.600 0.210 0.000 1.016 348 E CA 1.515 58.009 56.400 0.157 0.000 0.818 348 E CB -0.747 29.022 29.700 0.114 0.000 0.749 348 E HN 0.673 nan 8.360 nan 0.000 0.453 349 V N 0.797 120.848 119.914 0.230 0.000 2.469 349 V HA -0.244 3.877 4.120 0.001 0.000 0.251 349 V C 2.069 178.403 176.094 0.400 0.000 1.064 349 V CA 1.837 64.309 62.300 0.288 0.000 1.066 349 V CB -0.452 31.492 31.823 0.203 0.000 0.667 349 V HN 0.171 nan 8.190 nan 0.000 0.461 350 F N 0.723 120.789 119.950 0.193 0.000 2.187 350 F HA -0.000 4.527 4.527 0.001 0.000 0.295 350 F C 2.403 178.392 175.800 0.315 0.000 1.091 350 F CA 1.765 59.891 58.000 0.210 0.000 1.308 350 F CB -0.526 38.535 39.000 0.101 0.000 1.030 350 F HN 0.207 nan 8.300 nan 0.000 0.487 351 Q N 0.375 120.294 119.800 0.198 0.000 1.927 351 Q HA -0.292 4.048 4.340 0.001 0.000 0.210 351 Q C 2.145 178.240 176.000 0.159 0.000 1.001 351 Q CA 2.059 57.922 55.803 0.099 0.000 0.862 351 Q CB -1.213 27.598 28.738 0.122 0.000 0.934 351 Q HN 0.387 nan 8.270 nan 0.000 0.420 352 Q N 0.118 120.049 119.800 0.217 0.000 2.224 352 Q HA -0.196 4.145 4.340 0.001 0.000 0.213 352 Q C 1.725 177.963 176.000 0.396 0.000 0.998 352 Q CA 1.746 57.711 55.803 0.269 0.000 0.895 352 Q CB -0.576 28.302 28.738 0.234 0.000 0.926 352 Q HN 0.372 nan 8.270 nan 0.000 0.417 353 F N -0.677 119.432 119.950 0.266 0.000 2.216 353 F HA -0.122 4.406 4.527 0.001 0.000 0.300 353 F C 1.346 177.359 175.800 0.355 0.000 1.085 353 F CA 1.131 59.323 58.000 0.319 0.000 1.326 353 F CB 0.178 39.322 39.000 0.240 0.000 1.027 353 F HN 0.037 nan 8.300 nan 0.000 0.497 354 L N -0.744 120.678 121.223 0.333 0.000 2.298 354 L HA 0.052 4.393 4.340 0.001 0.000 0.209 354 L C 0.146 177.095 176.870 0.132 0.000 1.084 354 L CA 0.287 55.248 54.840 0.201 0.000 0.816 354 L CB -0.272 41.804 42.059 0.028 0.000 0.967 354 L HN -0.060 nan 8.230 nan 0.000 0.460 355 N N 1.114 119.904 118.700 0.150 0.000 3.112 355 N HA 0.246 4.986 4.740 0.001 0.000 0.270 355 N C -1.104 174.495 175.510 0.148 0.000 1.385 355 N CA -0.127 52.962 53.050 0.065 0.000 0.986 355 N CB 0.649 39.147 38.487 0.018 0.000 1.261 355 N HN 0.076 nan 8.380 nan 0.000 0.495 356 F N -1.006 118.932 119.950 -0.021 0.000 2.507 356 F HA 0.621 5.149 4.527 0.001 0.000 0.325 356 F C 0.953 176.726 175.800 -0.045 0.000 1.116 356 F CA -1.065 56.937 58.000 0.004 0.000 0.930 356 F CB 1.520 40.566 39.000 0.076 0.000 1.146 356 F HN -0.244 nan 8.300 nan 0.000 0.447 357 R N 1.686 122.147 120.500 -0.065 0.000 2.066 357 R HA 0.111 4.451 4.340 0.001 0.000 0.224 357 R C -0.524 175.720 176.300 -0.092 0.000 1.122 357 R CA 1.200 57.212 56.100 -0.146 0.000 0.974 357 R CB -0.546 29.719 30.300 -0.058 0.000 0.871 357 R HN 0.950 nan 8.270 nan 0.000 0.435 358 D N -1.674 118.775 120.400 0.083 0.000 2.592 358 D HA 0.152 4.792 4.640 0.001 0.000 0.263 358 D C 0.505 176.948 176.300 0.240 0.000 1.132 358 D CA -0.756 53.309 54.000 0.109 0.000 0.996 358 D CB 0.772 41.605 40.800 0.056 0.000 1.442 358 D HN -0.373 nan 8.370 nan 0.000 0.486 359 E N -0.032 120.273 120.200 0.176 0.000 2.147 359 E HA -0.214 4.136 4.350 0.001 0.000 0.199 359 E C 1.343 178.051 176.600 0.179 0.000 1.005 359 E CA 1.328 57.847 56.400 0.198 0.000 0.810 359 E CB -0.013 29.761 29.700 0.123 0.000 0.736 359 E HN 0.448 nan 8.360 nan 0.000 0.460 360 K N 0.162 120.630 120.400 0.114 0.000 2.044 360 K HA -0.104 4.216 4.320 0.001 0.000 0.204 360 K C 2.202 178.837 176.600 0.058 0.000 1.049 360 K CA 0.884 57.206 56.287 0.058 0.000 0.945 360 K CB -0.133 32.388 32.500 0.035 0.000 0.724 360 K HN 0.087 nan 8.250 nan 0.000 0.440 361 E N 0.769 121.037 120.200 0.113 0.000 2.130 361 E HA -0.234 4.116 4.350 0.001 0.000 0.196 361 E C 1.722 178.408 176.600 0.144 0.000 0.998 361 E CA 1.252 57.728 56.400 0.126 0.000 0.806 361 E CB -0.079 29.722 29.700 0.169 0.000 0.738 361 E HN 0.507 nan 8.360 nan 0.000 0.459 362 W N 1.310 122.588 121.300 -0.036 0.000 2.408 362 W HA -0.132 4.528 4.660 0.001 0.000 0.311 362 W C 1.603 177.933 176.519 -0.316 0.000 1.190 362 W CA 1.052 58.209 57.345 -0.313 0.000 1.321 362 W CB -0.163 28.916 29.460 -0.634 0.000 1.143 362 W HN -0.067 nan 8.180 nan 0.000 0.501 363 K N -0.038 120.089 120.400 -0.455 0.000 2.097 363 K HA -0.193 4.127 4.320 0.001 0.000 0.206 363 K C 2.226 178.573 176.600 -0.423 0.000 1.049 363 K CA 2.049 57.992 56.287 -0.574 0.000 0.933 363 K CB -0.586 31.776 32.500 -0.230 0.000 0.717 363 K HN 0.099 nan 8.250 nan 0.000 0.442 364 T N -0.142 114.266 114.554 -0.243 0.000 2.777 364 T HA -0.075 4.276 4.350 0.001 0.000 0.266 364 T C 1.942 176.529 174.700 -0.189 0.000 1.040 364 T CA 1.577 63.579 62.100 -0.163 0.000 1.141 364 T CB -0.314 68.509 68.868 -0.075 0.000 0.868 364 T HN 0.384 nan 8.240 nan 0.000 0.444 365 G N 0.768 109.437 108.800 -0.218 0.000 2.402 365 G HA2 -0.157 3.803 3.960 0.001 0.000 0.216 365 G HA3 -0.157 3.803 3.960 0.001 0.000 0.216 365 G C 1.520 176.259 174.900 -0.268 0.000 1.162 365 G CA 0.835 45.834 45.100 -0.167 0.000 0.777 365 G HN 0.568 nan 8.290 nan 0.000 0.539 366 K N 0.278 120.251 120.400 -0.712 0.000 2.585 366 K HA 0.015 4.335 4.320 0.001 0.000 0.194 366 K C 2.056 178.451 176.600 -0.341 0.000 1.037 366 K CA 0.457 56.146 56.287 -0.997 0.000 0.964 366 K CB -0.078 31.276 32.500 -1.909 0.000 0.787 366 K HN 0.251 nan 8.250 nan 0.000 0.488 367 R N -0.688 119.692 120.500 -0.200 0.000 2.453 367 R HA 0.082 4.422 4.340 0.001 0.000 0.233 367 R C 1.707 177.996 176.300 -0.018 0.000 0.895 367 R CA -0.038 56.014 56.100 -0.079 0.000 1.028 367 R CB 0.325 30.553 30.300 -0.121 0.000 1.255 367 R HN -0.004 nan 8.270 nan 0.000 0.571 368 K N 0.475 120.864 120.400 -0.017 0.000 2.097 368 K HA -0.004 4.316 4.320 0.001 0.000 0.205 368 K C 1.694 178.308 176.600 0.023 0.000 1.050 368 K CA 1.296 57.584 56.287 0.003 0.000 0.938 368 K CB 0.091 32.595 32.500 0.007 0.000 0.718 368 K HN 0.115 nan 8.250 nan 0.000 0.442 369 A N 1.750 124.614 122.820 0.075 0.000 1.832 369 A HA -0.158 4.163 4.320 0.001 0.000 0.214 369 A C 1.728 179.310 177.584 -0.003 0.000 1.204 369 A CA 1.504 53.571 52.037 0.050 0.000 0.606 369 A CB -0.620 18.457 19.000 0.128 0.000 0.849 369 A HN 0.429 nan 8.150 nan 0.000 0.445 370 E N -0.289 119.949 120.200 0.062 0.000 2.253 370 E HA -0.246 4.105 4.350 0.001 0.000 0.202 370 E C 1.663 178.251 176.600 -0.019 0.000 1.014 370 E CA 1.320 57.731 56.400 0.018 0.000 0.823 370 E CB -0.238 29.519 29.700 0.096 0.000 0.736 370 E HN 0.526 nan 8.360 nan 0.000 0.478 371 R N 0.741 121.233 120.500 -0.015 0.000 2.362 371 R HA 0.032 4.372 4.340 0.001 0.000 0.227 371 R C 0.129 176.406 176.300 -0.040 0.000 0.905 371 R CA -0.116 55.968 56.100 -0.027 0.000 1.067 371 R CB 0.281 30.570 30.300 -0.019 0.000 1.078 371 R HN -0.018 nan 8.270 nan 0.000 0.516 372 D N 2.037 122.405 120.400 -0.053 0.000 2.367 372 D HA -0.024 4.616 4.640 0.001 0.000 0.255 372 D C 0.272 176.516 176.300 -0.093 0.000 1.300 372 D CA 0.076 54.034 54.000 -0.070 0.000 0.959 372 D CB 0.871 41.620 40.800 -0.086 0.000 1.064 372 D HN 0.091 nan 8.370 nan 0.000 0.509 373 E N 2.575 122.731 120.200 -0.073 0.000 2.515 373 E HA -0.025 4.325 4.350 0.001 0.000 0.201 373 E C 0.623 177.166 176.600 -0.095 0.000 1.071 373 E CA 0.254 56.610 56.400 -0.074 0.000 0.880 373 E CB -0.216 29.456 29.700 -0.047 0.000 0.828 373 E HN 0.529 nan 8.360 nan 0.000 0.540 374 L N 1.433 122.586 121.223 -0.116 0.000 2.384 374 L HA 0.396 4.736 4.340 0.001 0.000 0.258 374 L C 0.047 176.770 176.870 -0.244 0.000 1.266 374 L CA -0.530 54.220 54.840 -0.150 0.000 1.162 374 L CB -0.308 41.670 42.059 -0.134 0.000 1.375 374 L HN 0.170 nan 8.230 nan 0.000 0.420 375 A N 0.842 123.526 122.820 -0.227 0.000 2.566 375 A HA 0.902 5.223 4.320 0.001 0.000 0.291 375 A C 0.511 177.962 177.584 -0.223 0.000 1.278 375 A CA 0.038 51.901 52.037 -0.291 0.000 0.711 375 A CB 0.357 19.201 19.000 -0.260 0.000 1.332 375 A HN 0.587 nan 8.150 nan 0.000 0.478 376 G N -1.408 107.265 108.800 -0.211 0.000 2.614 376 G HA2 -0.054 3.907 3.960 0.001 0.000 0.303 376 G HA3 -0.054 3.907 3.960 0.001 0.000 0.303 376 G C 0.601 175.454 174.900 -0.078 0.000 1.270 376 G CA 0.709 45.736 45.100 -0.122 0.000 0.988 376 G HN 1.804 nan 8.290 nan 0.000 0.551 380 F N 1.827 121.557 119.950 -0.367 0.000 2.250 380 F HA -0.171 4.357 4.527 0.001 0.000 0.301 380 F C 2.725 178.351 175.800 -0.290 0.000 1.077 380 F CA 1.834 59.614 58.000 -0.366 0.000 1.348 380 F CB -0.794 37.831 39.000 -0.625 0.000 1.040 380 F HN 0.273 nan 8.300 nan 0.000 0.509 381 S N -0.989 114.579 115.700 -0.219 0.000 2.402 381 S HA -0.115 4.355 4.470 0.001 0.000 0.229 381 S C 1.336 175.984 174.600 0.080 0.000 1.021 381 S CA 0.740 59.003 58.200 0.105 0.000 0.974 381 S CB -1.483 61.827 63.200 0.182 0.000 0.800 381 S HN 0.423 nan 8.310 nan 0.000 0.484 385 P HA 0.326 nan 4.420 nan 0.000 0.290 385 P C -0.517 176.660 177.300 -0.205 0.000 1.276 385 P CA -0.430 62.553 63.100 -0.195 0.000 0.808 385 P CB 1.028 32.423 31.700 -0.507 0.000 0.966 386 E N 1.680 121.806 120.200 -0.123 0.000 2.127 386 E HA 0.528 4.879 4.350 0.001 0.000 0.262 386 E C -0.187 176.367 176.600 -0.076 0.000 1.144 386 E CA -0.107 56.246 56.400 -0.077 0.000 1.144 386 E CB 0.041 29.731 29.700 -0.017 0.000 1.297 386 E HN 0.514 nan 8.360 nan 0.000 0.469 387 A N 1.869 124.601 122.820 -0.146 0.000 2.586 387 A HA 0.622 4.942 4.320 0.001 0.000 0.290 387 A C -2.709 174.851 177.584 -0.041 0.000 1.086 387 A CA -1.460 50.547 52.037 -0.051 0.000 0.665 387 A CB 0.472 19.512 19.000 0.068 0.000 1.279 387 A HN 0.192 nan 8.150 nan 0.000 0.423 388 P HA 0.335 nan 4.420 nan 0.000 0.268 388 P C -0.891 176.498 177.300 0.148 0.000 1.205 388 P CA 0.231 63.381 63.100 0.084 0.000 0.771 388 P CB 0.270 32.025 31.700 0.092 0.000 0.858 389 D N 1.176 121.634 120.400 0.097 0.000 2.443 389 D HA 0.108 4.749 4.640 0.001 0.000 0.239 389 D C 0.308 176.716 176.300 0.180 0.000 1.136 389 D CA 0.341 54.425 54.000 0.141 0.000 0.879 389 D CB 0.300 41.142 40.800 0.070 0.000 1.195 389 D HN 0.172 nan 8.370 nan 0.000 0.443 390 L N 1.444 122.803 121.223 0.227 0.000 2.488 390 L HA 0.391 4.731 4.340 0.001 0.000 0.249 390 L C 0.319 177.230 176.870 0.069 0.000 1.151 390 L CA -0.703 54.208 54.840 0.119 0.000 0.806 390 L CB 0.665 42.762 42.059 0.062 0.000 1.261 390 L HN 0.488 nan 8.230 nan 0.000 0.484 391 D N -1.651 118.770 120.400 0.035 0.000 2.419 391 D HA 0.323 4.963 4.640 0.001 0.000 0.234 391 D C 0.635 176.943 176.300 0.013 0.000 1.014 391 D CA -0.797 53.216 54.000 0.022 0.000 0.919 391 D CB 1.409 42.218 40.800 0.015 0.000 1.366 391 D HN 0.281 nan 8.370 nan 0.000 0.490 392 L N 0.670 121.898 121.223 0.009 0.000 2.129 392 L HA -0.199 4.142 4.340 0.001 0.000 0.212 392 L C 1.958 178.829 176.870 0.002 0.000 1.087 392 L CA 0.924 55.767 54.840 0.006 0.000 0.757 392 L CB -0.286 41.775 42.059 0.002 0.000 0.896 392 L HN 0.451 nan 8.230 nan 0.000 0.434 393 V N -0.209 119.705 119.914 0.000 0.000 2.220 393 V HA -0.361 3.759 4.120 0.001 0.000 0.242 393 V C 2.391 178.480 176.094 -0.008 0.000 1.041 393 V CA 2.220 64.518 62.300 -0.003 0.000 0.990 393 V CB -0.566 31.255 31.823 -0.004 0.000 0.634 393 V HN 0.491 nan 8.190 nan 0.000 0.452 394 E N -0.267 119.925 120.200 -0.013 0.000 2.086 394 E HA -0.264 4.086 4.350 0.001 0.000 0.200 394 E C 2.185 178.767 176.600 -0.030 0.000 1.012 394 E CA 2.116 58.500 56.400 -0.026 0.000 0.812 394 E CB -0.241 29.439 29.700 -0.034 0.000 0.743 394 E HN 0.574 nan 8.360 nan 0.000 0.453 395 I N 0.687 121.245 120.570 -0.021 0.000 2.145 395 I HA -0.332 3.838 4.170 0.001 0.000 0.244 395 I C 2.662 178.778 176.117 -0.000 0.000 1.075 395 I CA 1.866 63.159 61.300 -0.012 0.000 1.332 395 I CB -0.407 37.600 38.000 0.013 0.000 1.033 395 I HN 0.284 nan 8.210 nan 0.000 0.410 396 E N 0.721 120.923 120.200 0.003 0.000 2.118 396 E HA -0.272 4.078 4.350 0.001 0.000 0.195 396 E C 2.159 178.758 176.600 -0.001 0.000 0.992 396 E CA 1.352 57.757 56.400 0.008 0.000 0.804 396 E CB 0.021 29.725 29.700 0.007 0.000 0.741 396 E HN 0.490 nan 8.360 nan 0.000 0.458 397 Q N 0.018 119.811 119.800 -0.012 0.000 1.993 397 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 397 Q C 2.221 178.206 176.000 -0.026 0.000 0.984 397 Q CA 1.695 57.487 55.803 -0.018 0.000 0.837 397 Q CB -0.087 28.636 28.738 -0.024 0.000 0.902 397 Q HN 0.028 nan 8.270 nan 0.000 0.423 398 K N 0.494 120.871 120.400 -0.039 0.000 2.074 398 K HA -0.194 4.126 4.320 0.001 0.000 0.209 398 K C 2.097 178.668 176.600 -0.048 0.000 1.048 398 K CA 1.381 57.635 56.287 -0.055 0.000 0.926 398 K CB -1.069 31.386 32.500 -0.074 0.000 0.713 398 K HN 0.285 nan 8.250 nan 0.000 0.444 399 C N 1.237 120.518 119.300 -0.032 0.000 2.418 399 C HA -0.152 4.308 4.460 0.001 0.000 0.280 399 C C 2.300 177.283 174.990 -0.011 0.000 1.223 399 C CA 1.139 60.142 59.018 -0.024 0.000 1.736 399 C CB -0.800 26.954 27.740 0.023 0.000 2.056 399 C HN 0.523 nan 8.230 nan 0.000 0.459 400 E N 0.295 120.495 120.200 0.000 0.000 2.118 400 E HA -0.201 4.149 4.350 0.001 0.000 0.195 400 E C 2.396 178.996 176.600 0.000 0.000 0.992 400 E CA 1.367 57.770 56.400 0.004 0.000 0.804 400 E CB -0.391 29.312 29.700 0.005 0.000 0.741 400 E HN 0.768 nan 8.360 nan 0.000 0.458 401 A N 1.127 123.941 122.820 -0.010 0.000 1.859 401 A HA -0.202 4.119 4.320 0.001 0.000 0.217 401 A C 2.574 180.161 177.584 0.004 0.000 1.198 401 A CA 1.750 53.782 52.037 -0.009 0.000 0.629 401 A CB -0.951 18.029 19.000 -0.034 0.000 0.830 401 A HN 0.136 nan 8.150 nan 0.000 0.446 402 V N -0.084 119.814 119.914 -0.026 0.000 2.287 402 V HA -0.215 3.906 4.120 0.001 0.000 0.248 402 V C 2.826 178.895 176.094 -0.041 0.000 1.053 402 V CA 2.155 64.424 62.300 -0.052 0.000 1.027 402 V CB -1.500 30.269 31.823 -0.091 0.000 0.646 402 V HN 0.661 nan 8.190 nan 0.000 0.447 403 G N -0.809 107.981 108.800 -0.016 0.000 2.432 403 G HA2 -0.306 3.655 3.960 0.001 0.000 0.219 403 G HA3 -0.306 3.655 3.960 0.001 0.000 0.219 403 G C 1.638 176.538 174.900 -0.000 0.000 1.135 403 G CA 1.099 46.199 45.100 -0.001 0.000 0.767 403 G HN 0.510 nan 8.290 nan 0.000 0.550 404 K N -0.496 119.914 120.400 0.018 0.000 2.001 404 K HA -0.040 4.280 4.320 0.001 0.000 0.208 404 K C 2.149 178.766 176.600 0.029 0.000 1.048 404 K CA 1.063 57.364 56.287 0.022 0.000 0.932 404 K CB -0.345 32.174 32.500 0.032 0.000 0.715 404 K HN 0.232 nan 8.250 nan 0.000 0.437 405 F N 2.025 121.926 119.950 -0.081 0.000 2.095 405 F HA -0.257 4.270 4.527 0.000 0.000 0.298 405 F C 2.296 178.030 175.800 -0.110 0.000 1.104 405 F CA 2.449 60.402 58.000 -0.077 0.000 1.232 405 F CB -0.789 38.176 39.000 -0.058 0.000 0.987 405 F HN 0.209 nan 8.300 nan 0.000 0.475 406 T N -1.521 112.972 114.554 -0.102 0.000 2.708 406 T HA -0.253 4.098 4.350 0.001 0.000 0.266 406 T C 1.958 176.538 174.700 -0.200 0.000 1.037 406 T CA 1.584 63.517 62.100 -0.279 0.000 1.146 406 T CB -0.599 68.020 68.868 -0.415 0.000 0.865 406 T HN 0.182 nan 8.240 nan 0.000 0.435 407 K N 2.816 123.147 120.400 -0.114 0.000 2.032 407 K HA 0.165 4.486 4.320 0.001 0.000 0.209 407 K C 1.269 177.809 176.600 -0.101 0.000 1.048 407 K CA 1.109 57.357 56.287 -0.064 0.000 0.927 407 K CB -1.164 31.317 32.500 -0.031 0.000 0.712 407 K HN 0.612 nan 8.250 nan 0.000 0.441 411 D N 0.132 120.511 120.400 -0.034 0.000 2.137 411 D HA 0.108 4.748 4.640 0.001 0.000 0.202 411 D C 2.086 178.364 176.300 -0.037 0.000 0.970 411 D CA 1.576 55.559 54.000 -0.029 0.000 0.837 411 D CB -0.542 40.234 40.800 -0.040 0.000 0.981 411 D HN 0.351 nan 8.370 nan 0.000 0.475 412 G N 0.704 109.462 108.800 -0.069 0.000 2.418 412 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 412 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 412 G C 1.794 176.661 174.900 -0.054 0.000 1.158 412 G CA 0.707 45.760 45.100 -0.079 0.000 0.771 412 G HN 0.225 nan 8.290 nan 0.000 0.545 413 V N 0.592 120.490 119.914 -0.027 0.000 2.407 413 V HA -0.056 4.064 4.120 0.001 0.000 0.245 413 V C 2.615 178.721 176.094 0.019 0.000 1.041 413 V CA 1.932 64.246 62.300 0.023 0.000 1.040 413 V CB -0.320 31.565 31.823 0.103 0.000 0.671 413 V HN 0.370 nan 8.190 nan 0.000 0.455 414 K N 0.070 120.483 120.400 0.022 0.000 2.160 414 K HA -0.278 4.042 4.320 0.001 0.000 0.206 414 K C 2.173 178.777 176.600 0.007 0.000 1.047 414 K CA 2.060 58.360 56.287 0.022 0.000 0.930 414 K CB -0.023 32.493 32.500 0.026 0.000 0.720 414 K HN 0.641 nan 8.250 nan 0.000 0.450 415 E N 0.579 120.777 120.200 -0.003 0.000 2.033 415 E HA -0.148 4.202 4.350 0.001 0.000 0.189 415 E C 2.146 178.741 176.600 -0.007 0.000 0.979 415 E CA 0.457 56.854 56.400 -0.005 0.000 0.802 415 E CB -0.088 29.604 29.700 -0.014 0.000 0.763 415 E HN 0.286 nan 8.360 nan 0.000 0.449 416 L N 1.025 122.238 121.223 -0.016 0.000 2.081 416 L HA -0.220 4.121 4.340 0.001 0.000 0.212 416 L C 2.481 179.338 176.870 -0.021 0.000 1.080 416 L CA 1.005 55.833 54.840 -0.020 0.000 0.754 416 L CB -0.214 41.834 42.059 -0.018 0.000 0.893 416 L HN 0.365 nan 8.230 nan 0.000 0.433 417 L N -1.186 120.016 121.223 -0.034 0.000 1.994 417 L HA -0.243 4.097 4.340 0.001 0.000 0.208 417 L C 2.515 179.386 176.870 0.002 0.000 1.071 417 L CA 1.788 56.591 54.840 -0.062 0.000 0.745 417 L CB -0.752 41.243 42.059 -0.106 0.000 0.892 417 L HN 0.249 nan 8.230 nan 0.000 0.431 418 T N -0.289 114.274 114.554 0.015 0.000 2.580 418 T HA -0.211 4.139 4.350 0.001 0.000 0.265 418 T C 1.936 176.667 174.700 0.052 0.000 1.063 418 T CA 1.890 64.010 62.100 0.034 0.000 1.170 418 T CB -0.349 68.535 68.868 0.027 0.000 0.863 418 T HN 0.081 nan 8.240 nan 0.000 0.418 419 V N 1.477 121.417 119.914 0.043 0.000 2.252 419 V HA -0.175 3.945 4.120 0.001 0.000 0.249 419 V C 2.887 179.043 176.094 0.104 0.000 1.056 419 V CA 2.097 64.431 62.300 0.058 0.000 1.022 419 V CB -1.597 30.241 31.823 0.025 0.000 0.641 419 V HN 0.634 nan 8.190 nan 0.000 0.445 420 G N -1.024 107.829 108.800 0.088 0.000 2.469 420 G HA2 -0.365 3.595 3.960 0.001 0.000 0.219 420 G HA3 -0.365 3.595 3.960 0.001 0.000 0.219 420 G C 1.547 176.606 174.900 0.265 0.000 1.150 420 G CA 1.171 46.361 45.100 0.148 0.000 0.763 420 G HN 0.500 nan 8.290 nan 0.000 0.561 421 Q N 0.514 120.433 119.800 0.198 0.000 2.167 421 Q HA -0.007 4.334 4.340 0.001 0.000 0.202 421 Q C 2.409 178.529 176.000 0.200 0.000 0.970 421 Q CA 1.615 57.536 55.803 0.196 0.000 0.855 421 Q CB -0.203 28.588 28.738 0.089 0.000 0.911 421 Q HN 0.701 nan 8.270 nan 0.000 0.438 422 E N -1.286 119.017 120.200 0.172 0.000 2.047 422 E HA -0.212 4.139 4.350 0.001 0.000 0.191 422 E C 1.883 178.617 176.600 0.223 0.000 0.987 422 E CA 1.144 57.641 56.400 0.161 0.000 0.799 422 E CB -0.323 29.454 29.700 0.129 0.000 0.752 422 E HN 0.464 nan 8.360 nan 0.000 0.449 423 H N 0.190 119.347 119.070 0.145 0.000 2.387 423 H HA -0.186 4.370 4.556 0.001 0.000 0.299 423 H C 1.643 177.092 175.328 0.202 0.000 1.099 423 H CA 1.601 57.734 56.048 0.143 0.000 1.315 423 H CB -0.190 29.639 29.762 0.111 0.000 1.380 423 H HN 0.298 nan 8.280 nan 0.000 0.513 424 W N 1.938 123.256 121.300 0.031 0.000 2.355 424 W HA -0.165 4.495 4.660 0.001 0.000 0.309 424 W C 1.900 178.394 176.519 -0.042 0.000 1.206 424 W CA 1.748 59.078 57.345 -0.025 0.000 1.284 424 W CB -0.422 29.057 29.460 0.032 0.000 1.145 424 W HN 0.235 nan 8.180 nan 0.000 0.502 425 K N -0.265 120.310 120.400 0.291 0.000 2.103 425 K HA -0.247 4.073 4.320 0.001 0.000 0.207 425 K C 2.188 178.857 176.600 0.115 0.000 1.048 425 K CA 1.954 58.337 56.287 0.161 0.000 0.930 425 K CB -0.349 32.208 32.500 0.094 0.000 0.716 425 K HN -0.024 nan 8.250 nan 0.000 0.444 426 R N 0.482 121.029 120.500 0.078 0.000 2.073 426 R HA -0.076 4.264 4.340 0.001 0.000 0.229 426 R C 2.133 178.433 176.300 0.001 0.000 1.120 426 R CA 1.576 57.700 56.100 0.039 0.000 0.967 426 R CB -0.360 29.971 30.300 0.053 0.000 0.862 426 R HN 0.191 nan 8.270 nan 0.000 0.436 427 C N -0.265 118.975 119.300 -0.101 0.000 2.435 427 C HA -0.014 4.446 4.460 0.001 0.000 0.279 427 C C 2.410 177.399 174.990 -0.001 0.000 1.321 427 C CA 1.372 60.324 59.018 -0.109 0.000 1.752 427 C CB -0.690 26.869 27.740 -0.301 0.000 1.959 427 C HN 0.733 nan 8.230 nan 0.000 0.500 428 T N -2.668 111.930 114.554 0.073 0.000 3.069 428 T HA 0.331 4.681 4.350 0.001 0.000 0.252 428 T C 1.125 175.882 174.700 0.095 0.000 1.053 428 T CA 0.896 63.062 62.100 0.111 0.000 0.964 428 T CB 0.196 69.192 68.868 0.215 0.000 1.005 428 T HN 0.473 nan 8.240 nan 0.000 0.532 429 G N 2.461 111.311 108.800 0.083 0.000 2.968 429 G HA2 0.371 4.332 3.960 0.001 0.000 0.206 429 G HA3 0.371 4.332 3.960 0.001 0.000 0.206 429 G C -1.175 173.762 174.900 0.062 0.000 2.051 429 G CA -0.166 44.974 45.100 0.067 0.000 0.773 429 G HN 0.234 nan 8.290 nan 0.000 0.741 430 P HA -0.059 nan 4.420 nan 0.000 0.217 430 P C 2.158 179.488 177.300 0.051 0.000 1.150 430 P CA 0.713 63.839 63.100 0.044 0.000 0.832 430 P CB 0.082 31.802 31.700 0.033 0.000 0.787 431 L N 1.125 122.389 121.223 0.067 0.000 1.990 431 L HA -0.094 4.246 4.340 0.001 0.000 0.213 431 L C -0.637 176.344 176.870 0.186 0.000 1.072 431 L CA 2.875 57.772 54.840 0.096 0.000 0.755 431 L CB -2.300 39.838 42.059 0.131 0.000 0.889 431 L HN 0.013 nan 8.230 nan 0.000 0.432 432 P HA -0.166 nan 4.420 nan 0.000 0.217 432 P C 1.307 178.729 177.300 0.204 0.000 1.150 432 P CA 1.616 64.871 63.100 0.258 0.000 0.832 432 P CB -0.077 31.713 31.700 0.150 0.000 0.787 433 K N 0.070 120.540 120.400 0.116 0.000 2.074 433 K HA -0.212 4.108 4.320 0.001 0.000 0.209 433 K C 2.040 178.675 176.600 0.058 0.000 1.048 433 K CA 1.571 57.904 56.287 0.076 0.000 0.926 433 K CB -0.569 31.958 32.500 0.046 0.000 0.713 433 K HN 0.250 nan 8.250 nan 0.000 0.444 434 E N 0.093 120.302 120.200 0.015 0.000 2.085 434 E HA -0.192 4.158 4.350 0.001 0.000 0.194 434 E C 1.879 178.435 176.600 -0.074 0.000 0.994 434 E CA 1.472 57.824 56.400 -0.080 0.000 0.801 434 E CB -0.133 29.453 29.700 -0.190 0.000 0.743 434 E HN 0.388 nan 8.360 nan 0.000 0.453 435 Y N -0.007 120.322 120.300 0.048 0.000 2.263 435 Y HA -0.185 4.366 4.550 0.001 0.000 0.292 435 Y C 2.580 178.525 175.900 0.074 0.000 1.130 435 Y CA 0.991 59.142 58.100 0.085 0.000 1.179 435 Y CB 0.040 38.596 38.460 0.160 0.000 0.998 435 Y HN 0.034 nan 8.280 nan 0.000 0.532 436 Q N 1.044 120.979 119.800 0.225 0.000 2.084 436 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 436 Q C 1.892 177.942 176.000 0.083 0.000 0.978 436 Q CA 1.719 57.605 55.803 0.139 0.000 0.844 436 Q CB -0.034 28.765 28.738 0.101 0.000 0.898 436 Q HN 0.146 nan 8.270 nan 0.000 0.426 437 K N 0.068 120.498 120.400 0.049 0.000 1.978 437 K HA -0.070 4.250 4.320 0.001 0.000 0.214 437 K C 1.908 178.499 176.600 -0.016 0.000 1.049 437 K CA 1.817 58.108 56.287 0.006 0.000 0.939 437 K CB -0.490 32.000 32.500 -0.018 0.000 0.721 437 K HN 0.270 nan 8.250 nan 0.000 0.441 438 I N 0.030 120.567 120.570 -0.054 0.000 2.185 438 I HA -0.297 3.874 4.170 0.001 0.000 0.246 438 I C 2.280 178.350 176.117 -0.078 0.000 1.088 438 I CA 1.678 62.901 61.300 -0.127 0.000 1.347 438 I CB -0.751 37.075 38.000 -0.291 0.000 1.041 438 I HN 0.384 nan 8.210 nan 0.000 0.415 439 G N 0.680 109.496 108.800 0.026 0.000 2.422 439 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 439 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 439 G C 1.762 176.698 174.900 0.060 0.000 1.146 439 G CA 0.620 45.789 45.100 0.115 0.000 0.769 439 G HN 0.357 nan 8.290 nan 0.000 0.547 440 K N 0.301 120.721 120.400 0.033 0.000 2.186 440 K HA 0.257 4.578 4.320 0.001 0.000 0.202 440 K C 2.916 179.507 176.600 -0.015 0.000 1.052 440 K CA 0.634 56.928 56.287 0.013 0.000 0.965 440 K CB -0.056 32.451 32.500 0.012 0.000 0.746 440 K HN 0.239 nan 8.250 nan 0.000 0.457 441 A N 1.610 124.413 122.820 -0.028 0.000 1.877 441 A HA -0.141 4.179 4.320 0.001 0.000 0.216 441 A C 2.103 179.645 177.584 -0.070 0.000 1.186 441 A CA 1.224 53.230 52.037 -0.051 0.000 0.620 441 A CB -0.685 18.281 19.000 -0.058 0.000 0.822 441 A HN 0.128 nan 8.150 nan 0.000 0.443 442 L N -0.758 120.434 121.223 -0.051 0.000 1.970 442 L HA -0.318 4.022 4.340 0.001 0.000 0.212 442 L C 2.987 179.815 176.870 -0.071 0.000 1.071 442 L CA 2.059 56.872 54.840 -0.045 0.000 0.751 442 L CB -0.770 41.304 42.059 0.025 0.000 0.889 442 L HN 0.488 nan 8.230 nan 0.000 0.432 443 Q N -0.600 119.181 119.800 -0.033 0.000 2.112 443 Q HA -0.207 4.133 4.340 0.001 0.000 0.206 443 Q C 2.353 178.302 176.000 -0.084 0.000 0.987 443 Q CA 1.907 57.685 55.803 -0.042 0.000 0.858 443 Q CB -0.243 28.489 28.738 -0.010 0.000 0.905 443 Q HN 0.452 nan 8.270 nan 0.000 0.420 444 S N 0.951 116.599 115.700 -0.085 0.000 2.370 444 S HA -0.165 4.306 4.470 0.001 0.000 0.226 444 S C 1.823 176.315 174.600 -0.180 0.000 1.033 444 S CA 1.021 59.161 58.200 -0.099 0.000 1.011 444 S CB -0.282 62.871 63.200 -0.078 0.000 0.852 444 S HN 0.193 nan 8.310 nan 0.000 0.457 445 L N 1.817 122.876 121.223 -0.273 0.000 2.017 445 L HA -0.023 4.318 4.340 0.001 0.000 0.208 445 L C 2.513 178.899 176.870 -0.806 0.000 1.073 445 L CA 1.824 56.323 54.840 -0.568 0.000 0.745 445 L CB -1.246 40.441 42.059 -0.620 0.000 0.894 445 L HN 0.275 nan 8.230 nan 0.000 0.432 446 A N -1.211 121.315 122.820 -0.490 0.000 1.892 446 A HA -0.292 4.029 4.320 0.001 0.000 0.218 446 A C 2.295 179.821 177.584 -0.096 0.000 1.188 446 A CA 2.788 54.677 52.037 -0.247 0.000 0.631 446 A CB -1.371 17.576 19.000 -0.087 0.000 0.822 446 A HN 0.591 nan 8.150 nan 0.000 0.447 447 T N -1.238 113.259 114.554 -0.095 0.000 2.788 447 T HA -0.126 4.225 4.350 0.001 0.000 0.268 447 T C 1.728 176.431 174.700 0.005 0.000 1.044 447 T CA 1.594 63.678 62.100 -0.028 0.000 1.139 447 T CB -0.906 67.943 68.868 -0.031 0.000 0.867 447 T HN 0.167 nan 8.240 nan 0.000 0.454 448 V N 0.874 120.766 119.914 -0.035 0.000 2.307 448 V HA -0.058 4.062 4.120 0.001 0.000 0.245 448 V C 2.352 178.572 176.094 0.210 0.000 1.045 448 V CA 1.417 63.747 62.300 0.049 0.000 1.024 448 V CB -1.173 30.660 31.823 0.015 0.000 0.651 448 V HN 0.468 nan 8.190 nan 0.000 0.449 449 F N 1.053 121.009 119.950 0.011 0.000 2.192 449 F HA -0.220 4.308 4.527 0.001 0.000 0.301 449 F C 2.504 178.316 175.800 0.021 0.000 1.079 449 F CA 1.176 59.183 58.000 0.012 0.000 1.303 449 F CB -0.288 38.721 39.000 0.014 0.000 1.024 449 F HN 0.207 nan 8.300 nan 0.000 0.494 450 S N -0.514 115.318 115.700 0.220 0.000 2.555 450 S HA -0.093 4.377 4.470 0.001 0.000 0.230 450 S C 1.293 175.952 174.600 0.099 0.000 0.978 450 S CA 0.845 59.122 58.200 0.129 0.000 0.934 450 S CB -0.291 62.960 63.200 0.085 0.000 0.766 450 S HN 0.322 nan 8.310 nan 0.000 0.533 451 S N 0.912 116.675 115.700 0.105 0.000 2.526 451 S HA 0.259 4.729 4.470 0.001 0.000 0.247 451 S C 0.950 175.597 174.600 0.078 0.000 1.076 451 S CA -0.147 58.100 58.200 0.078 0.000 1.105 451 S CB -0.055 63.184 63.200 0.064 0.000 0.793 451 S HN 0.377 nan 8.310 nan 0.000 0.458 452 S N -0.323 115.431 115.700 0.090 0.000 2.520 452 S HA 0.483 4.954 4.470 0.001 0.000 0.219 452 S C 1.574 176.241 174.600 0.111 0.000 1.028 452 S CA 0.229 58.482 58.200 0.089 0.000 0.921 452 S CB -0.438 62.805 63.200 0.073 0.000 0.844 452 S HN 1.414 nan 8.310 nan 0.000 0.495 453 G N 1.009 109.869 108.800 0.100 0.000 2.225 453 G HA2 -0.329 3.631 3.960 0.001 0.000 0.267 453 G HA3 -0.329 3.631 3.960 0.001 0.000 0.267 453 G C -0.200 174.760 174.900 0.099 0.000 1.024 453 G CA 0.602 45.750 45.100 0.079 0.000 0.784 453 G HN 0.671 nan 8.290 nan 0.000 0.507 454 Y N 0.728 121.026 120.300 -0.003 0.000 2.320 454 Y HA 0.529 5.079 4.550 0.001 0.000 0.324 454 Y C 0.661 176.554 175.900 -0.011 0.000 1.190 454 Y CA -0.873 57.219 58.100 -0.012 0.000 1.215 454 Y CB 0.903 39.347 38.460 -0.026 0.000 1.221 454 Y HN 0.230 nan 8.280 nan 0.000 0.486 455 Q N 3.514 123.039 119.800 -0.459 0.000 2.307 455 Q HA 0.316 4.656 4.340 0.001 0.000 0.261 455 Q C 0.473 176.420 176.000 -0.088 0.000 1.051 455 Q CA 0.669 56.321 55.803 -0.251 0.000 0.911 455 Q CB 0.691 29.243 28.738 -0.309 0.000 1.227 455 Q HN 1.028 nan 8.270 nan 0.000 0.418 456 G N 2.645 111.450 108.800 0.009 0.000 2.147 456 G HA2 -0.151 3.809 3.960 0.001 0.000 0.128 456 G HA3 -0.151 3.809 3.960 0.001 0.000 0.128 456 G C 0.531 175.477 174.900 0.076 0.000 1.026 456 G CA -0.294 44.836 45.100 0.051 0.000 0.693 456 G HN 0.450 nan 8.290 nan 0.000 0.499 457 E N 0.345 120.591 120.200 0.076 0.000 2.075 457 E HA -0.021 4.329 4.350 0.001 0.000 0.190 457 E C 2.524 179.153 176.600 0.049 0.000 0.969 457 E CA 1.388 57.834 56.400 0.076 0.000 0.815 457 E CB -0.691 29.065 29.700 0.094 0.000 0.776 457 E HN 0.365 nan 8.360 nan 0.000 0.457 458 T N 3.389 117.962 114.554 0.031 0.000 2.602 458 T HA -0.257 4.094 4.350 0.001 0.000 0.264 458 T C 1.430 176.125 174.700 -0.009 0.000 1.085 458 T CA 2.259 64.366 62.100 0.011 0.000 1.164 458 T CB -0.723 68.148 68.868 0.004 0.000 0.860 458 T HN 0.348 nan 8.240 nan 0.000 0.442 459 D N 1.621 122.015 120.400 -0.009 0.000 2.120 459 D HA -0.125 4.515 4.640 0.001 0.000 0.191 459 D C 2.224 178.481 176.300 -0.070 0.000 0.994 459 D CA 1.090 55.072 54.000 -0.031 0.000 0.838 459 D CB -0.890 39.906 40.800 -0.007 0.000 0.976 459 D HN 0.281 nan 8.370 nan 0.000 0.447 460 L N 1.815 123.019 121.223 -0.032 0.000 1.989 460 L HA -0.169 4.172 4.340 0.001 0.000 0.211 460 L C 1.987 178.824 176.870 -0.055 0.000 1.071 460 L CA 1.764 56.581 54.840 -0.040 0.000 0.749 460 L CB -1.151 40.944 42.059 0.060 0.000 0.890 460 L HN 0.067 nan 8.230 nan 0.000 0.431 461 N N -0.665 118.056 118.700 0.035 0.000 2.060 461 N HA -0.249 4.491 4.740 0.001 0.000 0.195 461 N C 1.492 176.981 175.510 -0.035 0.000 1.028 461 N CA 1.546 54.631 53.050 0.060 0.000 0.861 461 N CB -0.283 38.258 38.487 0.090 0.000 1.029 461 N HN 0.484 nan 8.380 nan 0.000 0.428 462 D N 0.854 121.212 120.400 -0.069 0.000 2.092 462 D HA -0.135 4.506 4.640 0.001 0.000 0.193 462 D C 2.033 178.221 176.300 -0.187 0.000 0.994 462 D CA 1.133 55.075 54.000 -0.096 0.000 0.828 462 D CB -0.255 40.496 40.800 -0.082 0.000 0.963 462 D HN 0.264 nan 8.370 nan 0.000 0.450 463 A N 1.092 123.695 122.820 -0.361 0.000 1.892 463 A HA -0.190 4.130 4.320 0.001 0.000 0.218 463 A C 2.406 179.597 177.584 -0.655 0.000 1.188 463 A CA 1.173 52.754 52.037 -0.760 0.000 0.631 463 A CB -0.831 17.276 19.000 -1.487 0.000 0.822 463 A HN 0.250 nan 8.150 nan 0.000 0.447 464 I N -0.571 119.775 120.570 -0.373 0.000 2.361 464 I HA -0.213 3.957 4.170 0.001 0.000 0.251 464 I C 2.523 178.672 176.117 0.054 0.000 1.133 464 I CA 1.629 62.951 61.300 0.038 0.000 1.413 464 I CB -0.587 37.483 38.000 0.117 0.000 1.073 464 I HN 0.287 nan 8.210 nan 0.000 0.424 465 T N 0.028 114.572 114.554 -0.016 0.000 2.668 465 T HA -0.123 4.228 4.350 0.001 0.000 0.262 465 T C 1.810 176.527 174.700 0.028 0.000 1.045 465 T CA 1.016 63.118 62.100 0.005 0.000 1.152 465 T CB -0.183 68.676 68.868 -0.015 0.000 0.864 465 T HN 0.231 nan 8.240 nan 0.000 0.419 466 E N 1.414 121.614 120.200 0.000 0.000 2.171 466 E HA -0.121 4.229 4.350 0.001 0.000 0.197 466 E C 2.407 179.051 176.600 0.072 0.000 0.997 466 E CA 1.195 57.606 56.400 0.019 0.000 0.810 466 E CB -0.559 29.135 29.700 -0.010 0.000 0.738 466 E HN 0.522 nan 8.360 nan 0.000 0.467 467 A N 0.843 123.747 122.820 0.139 0.000 1.898 467 A HA -0.053 4.267 4.320 0.001 0.000 0.216 467 A C 2.516 180.254 177.584 0.256 0.000 1.181 467 A CA 1.843 54.025 52.037 0.242 0.000 0.620 467 A CB -1.028 18.226 19.000 0.425 0.000 0.819 467 A HN 0.343 nan 8.150 nan 0.000 0.442 468 G N -0.077 108.843 108.800 0.200 0.000 2.446 468 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 468 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 468 G C 1.670 176.666 174.900 0.160 0.000 1.168 468 G CA 1.181 46.389 45.100 0.180 0.000 0.771 468 G HN 0.592 nan 8.290 nan 0.000 0.551 469 K N -0.125 120.334 120.400 0.098 0.000 2.097 469 K HA -0.042 4.278 4.320 0.001 0.000 0.206 469 K C 2.742 179.372 176.600 0.050 0.000 1.049 469 K CA 1.463 57.788 56.287 0.064 0.000 0.933 469 K CB -0.353 32.167 32.500 0.033 0.000 0.717 469 K HN 0.196 nan 8.250 nan 0.000 0.442 470 T N 0.612 115.185 114.554 0.032 0.000 2.720 470 T HA -0.182 4.169 4.350 0.001 0.000 0.268 470 T C 1.587 176.211 174.700 -0.126 0.000 1.037 470 T CA 1.420 63.478 62.100 -0.069 0.000 1.144 470 T CB -0.376 68.419 68.868 -0.121 0.000 0.864 470 T HN 0.234 nan 8.240 nan 0.000 0.444 471 Y N 1.440 121.753 120.300 0.021 0.000 2.242 471 Y HA -0.078 4.473 4.550 0.001 0.000 0.291 471 Y C 2.605 178.515 175.900 0.016 0.000 1.137 471 Y CA 1.020 59.140 58.100 0.032 0.000 1.181 471 Y CB -0.138 38.389 38.460 0.112 0.000 0.989 471 Y HN 0.326 nan 8.280 nan 0.000 0.527 472 E N 0.030 120.323 120.200 0.155 0.000 2.051 472 E HA -0.229 4.121 4.350 0.001 0.000 0.192 472 E C 1.969 178.588 176.600 0.031 0.000 0.991 472 E CA 1.339 57.797 56.400 0.097 0.000 0.799 472 E CB -0.148 29.596 29.700 0.074 0.000 0.748 472 E HN 0.581 nan 8.360 nan 0.000 0.449 473 E N 0.585 120.782 120.200 -0.005 0.000 2.085 473 E HA -0.200 4.150 4.350 0.001 0.000 0.194 473 E C 2.120 178.672 176.600 -0.081 0.000 0.994 473 E CA 0.939 57.315 56.400 -0.040 0.000 0.801 473 E CB -0.098 29.567 29.700 -0.058 0.000 0.743 473 E HN 0.275 nan 8.360 nan 0.000 0.453 474 I N 0.816 121.299 120.570 -0.146 0.000 2.226 474 I HA -0.270 3.900 4.170 0.001 0.000 0.245 474 I C 2.531 178.497 176.117 -0.251 0.000 1.100 474 I CA 0.818 61.956 61.300 -0.269 0.000 1.374 474 I CB -0.343 37.382 38.000 -0.458 0.000 1.057 474 I HN 0.102 nan 8.210 nan 0.000 0.413 475 A N 0.206 122.948 122.820 -0.130 0.000 1.865 475 A HA -0.289 4.032 4.320 0.001 0.000 0.217 475 A C 2.521 180.113 177.584 0.013 0.000 1.191 475 A CA 2.436 54.473 52.037 0.001 0.000 0.623 475 A CB -1.007 18.075 19.000 0.136 0.000 0.826 475 A HN 0.429 nan 8.150 nan 0.000 0.444 476 S N -0.716 114.989 115.700 0.009 0.000 2.359 476 S HA -0.181 4.289 4.470 0.001 0.000 0.224 476 S C 1.967 176.574 174.600 0.011 0.000 1.035 476 S CA 1.647 59.856 58.200 0.015 0.000 1.018 476 S CB -0.524 62.682 63.200 0.010 0.000 0.876 476 S HN 0.496 nan 8.310 nan 0.000 0.448 477 L N 1.323 122.547 121.223 0.001 0.000 2.131 477 L HA -0.004 4.337 4.340 0.001 0.000 0.210 477 L C 2.249 179.186 176.870 0.111 0.000 1.092 477 L CA 1.368 56.238 54.840 0.050 0.000 0.759 477 L CB -0.327 41.748 42.059 0.028 0.000 0.903 477 L HN 0.256 nan 8.230 nan 0.000 0.435 478 V N -0.568 119.392 119.914 0.076 0.000 2.323 478 V HA -0.204 3.917 4.120 0.001 0.000 0.244 478 V C 2.696 178.771 176.094 -0.033 0.000 1.041 478 V CA 1.472 63.813 62.300 0.067 0.000 1.025 478 V CB -1.036 30.838 31.823 0.085 0.000 0.656 478 V HN 0.558 nan 8.190 nan 0.000 0.451 479 A N -0.297 122.527 122.820 0.007 0.000 1.933 479 A HA -0.176 4.144 4.320 0.001 0.000 0.218 479 A C 2.017 179.592 177.584 -0.015 0.000 1.175 479 A CA 1.562 53.606 52.037 0.011 0.000 0.628 479 A CB -0.301 18.723 19.000 0.040 0.000 0.814 479 A HN 0.528 nan 8.150 nan 0.000 0.444 480 E N -0.758 119.426 120.200 -0.028 0.000 2.479 480 E HA -0.039 4.312 4.350 0.001 0.000 0.193 480 E C 1.762 178.300 176.600 -0.103 0.000 1.049 480 E CA 0.462 56.841 56.400 -0.035 0.000 0.870 480 E CB 0.077 29.772 29.700 -0.009 0.000 0.944 480 E HN 0.684 nan 8.360 nan 0.000 0.492 481 Q N 1.116 120.792 119.800 -0.205 0.000 2.083 481 Q HA -0.037 4.303 4.340 0.001 0.000 0.198 481 Q C -0.953 174.837 176.000 -0.348 0.000 0.969 481 Q CA 1.469 57.049 55.803 -0.371 0.000 0.838 481 Q CB -1.008 27.242 28.738 -0.812 0.000 0.900 481 Q HN 0.147 nan 8.270 nan 0.000 0.436 482 P HA -0.213 nan 4.420 nan 0.000 0.216 482 P C 0.355 177.387 177.300 -0.446 0.000 1.153 482 P CA 2.145 64.867 63.100 -0.631 0.000 0.858 482 P CB -0.293 30.709 31.700 -1.162 0.000 0.789 483 K N -0.243 120.036 120.400 -0.201 0.000 2.442 483 K HA -0.065 4.255 4.320 0.001 0.000 0.198 483 K C 1.573 178.242 176.600 0.115 0.000 1.042 483 K CA 1.119 57.402 56.287 -0.007 0.000 0.958 483 K CB -0.292 32.217 32.500 0.015 0.000 0.766 483 K HN 0.111 nan 8.250 nan 0.000 0.474 484 K N 0.469 120.902 120.400 0.055 0.000 2.284 484 K HA -0.038 4.283 4.320 0.001 0.000 0.198 484 K C 0.535 177.226 176.600 0.151 0.000 1.048 484 K CA 1.383 57.738 56.287 0.113 0.000 0.987 484 K CB 0.343 32.834 32.500 -0.016 0.000 0.800 484 K HN 0.449 nan 8.250 nan 0.000 0.486 485 D N -0.761 119.730 120.400 0.152 0.000 2.971 485 D HA -0.104 4.537 4.640 0.001 0.000 0.221 485 D C 1.648 178.152 176.300 0.339 0.000 1.406 485 D CA -0.367 53.779 54.000 0.244 0.000 1.328 485 D CB -0.726 40.165 40.800 0.150 0.000 1.369 485 D HN -0.108 nan 8.370 nan 0.000 0.364 486 L N 1.203 122.515 121.223 0.149 0.000 2.051 486 L HA -0.177 4.164 4.340 0.001 0.000 0.214 486 L C 2.394 179.228 176.870 -0.060 0.000 1.076 486 L CA 2.376 57.154 54.840 -0.103 0.000 0.758 486 L CB -1.232 40.615 42.059 -0.352 0.000 0.890 486 L HN 0.380 nan 8.230 nan 0.000 0.433 487 H N -1.125 117.848 119.070 -0.161 0.000 2.267 487 H HA -0.283 4.273 4.556 0.001 0.000 0.291 487 H C 1.939 177.364 175.328 0.162 0.000 1.094 487 H CA 2.817 58.939 56.048 0.124 0.000 1.227 487 H CB -0.632 29.187 29.762 0.095 0.000 1.351 487 H HN 0.382 nan 8.280 nan 0.000 0.483 488 F N 0.002 119.930 119.950 -0.036 0.000 2.134 488 F HA -0.044 4.483 4.527 0.001 0.000 0.299 488 F C 1.604 177.346 175.800 -0.097 0.000 1.097 488 F CA 0.554 58.510 58.000 -0.073 0.000 1.264 488 F CB -0.850 38.182 39.000 0.054 0.000 1.001 488 F HN 0.201 nan 8.300 nan 0.000 0.479 492 C N 2.722 122.022 119.300 0.001 0.000 2.398 492 C HA -0.107 4.353 4.460 0.001 0.000 0.276 492 C C 2.239 177.285 174.990 0.093 0.000 1.222 492 C CA 1.768 60.793 59.018 0.011 0.000 1.746 492 C CB -1.202 26.427 27.740 -0.184 0.000 2.039 492 C HN 0.369 nan 8.230 nan 0.000 0.470 493 N N -0.212 118.506 118.700 0.030 0.000 2.120 493 N HA -0.120 4.620 4.740 0.001 0.000 0.188 493 N C 1.598 177.183 175.510 0.125 0.000 1.024 493 N CA 1.476 54.594 53.050 0.113 0.000 0.852 493 N CB -0.815 37.681 38.487 0.015 0.000 1.003 493 N HN 0.691 nan 8.380 nan 0.000 0.424 494 H N 1.172 120.300 119.070 0.098 0.000 2.319 494 H HA -0.093 4.463 4.556 0.000 0.000 0.299 494 H C 1.968 177.320 175.328 0.040 0.000 1.092 494 H CA 1.195 57.275 56.048 0.054 0.000 1.302 494 H CB -0.188 29.573 29.762 -0.000 0.000 1.373 494 H HN 0.456 nan 8.280 nan 0.000 0.497 495 E N 0.013 120.313 120.200 0.167 0.000 2.058 495 E HA -0.213 4.138 4.350 0.001 0.000 0.194 495 E C 1.775 178.332 176.600 -0.072 0.000 0.997 495 E CA 1.182 57.574 56.400 -0.014 0.000 0.801 495 E CB -0.086 29.645 29.700 0.051 0.000 0.746 495 E HN 0.408 nan 8.360 nan 0.000 0.450 496 Y N 0.633 121.067 120.300 0.225 0.000 2.314 496 Y HA -0.065 4.486 4.550 0.000 0.000 0.293 496 Y C 2.320 178.428 175.900 0.347 0.000 1.129 496 Y CA 1.303 59.683 58.100 0.467 0.000 1.201 496 Y CB -0.056 38.700 38.460 0.493 0.000 0.999 496 Y HN -0.024 nan 8.280 nan 0.000 0.541 497 K N 0.222 120.828 120.400 0.343 0.000 2.103 497 K HA -0.161 4.159 4.320 0.001 0.000 0.207 497 K C 2.239 178.947 176.600 0.180 0.000 1.048 497 K CA 1.453 57.885 56.287 0.243 0.000 0.930 497 K CB -0.587 32.025 32.500 0.188 0.000 0.716 497 K HN 0.408 nan 8.250 nan 0.000 0.444 498 G N 0.642 109.479 108.800 0.062 0.000 2.453 498 G HA2 -0.223 3.738 3.960 0.001 0.000 0.215 498 G HA3 -0.223 3.738 3.960 0.001 0.000 0.215 498 G C 1.339 176.244 174.900 0.009 0.000 1.201 498 G CA 0.761 45.832 45.100 -0.049 0.000 0.784 498 G HN 0.305 nan 8.290 nan 0.000 0.545 499 F N 0.795 120.850 119.950 0.175 0.000 2.087 499 F HA -0.148 4.380 4.527 0.000 0.000 0.299 499 F C 2.712 178.705 175.800 0.322 0.000 1.100 499 F CA 0.891 59.025 58.000 0.223 0.000 1.226 499 F CB -0.393 38.807 39.000 0.334 0.000 0.983 499 F HN 0.024 nan 8.300 nan 0.000 0.479 500 L N -0.282 121.291 121.223 0.584 0.000 2.042 500 L HA -0.194 4.147 4.340 0.001 0.000 0.210 500 L C 2.627 179.711 176.870 0.357 0.000 1.076 500 L CA 1.335 56.477 54.840 0.502 0.000 0.749 500 L CB -1.396 40.869 42.059 0.344 0.000 0.893 500 L HN 0.262 nan 8.230 nan 0.000 0.432 501 G N -1.646 107.294 108.800 0.234 0.000 2.653 501 G HA2 -0.167 3.793 3.960 0.001 0.000 0.212 501 G HA3 -0.167 3.793 3.960 0.001 0.000 0.212 501 G C 1.253 176.230 174.900 0.128 0.000 1.138 501 G CA 0.651 45.843 45.100 0.154 0.000 0.782 501 G HN 0.441 nan 8.290 nan 0.000 0.535 502 C N -1.229 118.147 119.300 0.125 0.000 2.689 502 C HA 0.311 4.772 4.460 0.001 0.000 0.336 502 C C 2.210 177.171 174.990 -0.049 0.000 1.304 502 C CA -0.422 58.594 59.018 -0.004 0.000 1.860 502 C CB -0.831 26.839 27.740 -0.117 0.000 2.405 502 C HN 0.448 nan 8.230 nan 0.000 0.557 503 F N 2.098 122.084 119.950 0.060 0.000 2.202 503 F HA -0.071 4.456 4.527 0.000 0.000 0.301 503 F C -0.259 175.566 175.800 0.041 0.000 1.082 503 F CA 1.613 59.632 58.000 0.032 0.000 1.313 503 F CB -2.059 36.931 39.000 -0.016 0.000 1.024 503 F HN 0.198 nan 8.300 nan 0.000 0.495 504 P HA -0.197 nan 4.420 nan 0.000 0.214 504 P C 1.216 178.582 177.300 0.110 0.000 1.169 504 P CA 1.947 65.128 63.100 0.134 0.000 0.908 504 P CB -0.011 31.752 31.700 0.105 0.000 0.791 505 D N -1.224 119.228 120.400 0.087 0.000 2.219 505 D HA -0.072 4.569 4.640 0.001 0.000 0.205 505 D C 1.989 178.348 176.300 0.098 0.000 0.970 505 D CA 0.879 54.923 54.000 0.074 0.000 0.851 505 D CB -0.288 40.541 40.800 0.048 0.000 0.943 505 D HN 0.222 nan 8.370 nan 0.000 0.488 506 I N 0.383 121.017 120.570 0.107 0.000 2.193 506 I HA -0.232 3.939 4.170 0.001 0.000 0.240 506 I C 2.166 178.432 176.117 0.250 0.000 1.084 506 I CA 0.573 61.975 61.300 0.170 0.000 1.365 506 I CB -0.079 37.981 38.000 0.100 0.000 1.064 506 I HN -0.108 nan 8.210 nan 0.000 0.410 507 I N 1.291 121.979 120.570 0.197 0.000 2.208 507 I HA -0.211 3.960 4.170 0.001 0.000 0.245 507 I C 2.614 178.831 176.117 0.166 0.000 1.097 507 I CA 1.694 63.096 61.300 0.171 0.000 1.363 507 I CB -1.159 36.915 38.000 0.124 0.000 1.051 507 I HN 0.201 nan 8.210 nan 0.000 0.413 508 G N -0.489 108.388 108.800 0.128 0.000 2.529 508 G HA2 -0.299 3.662 3.960 0.001 0.000 0.219 508 G HA3 -0.299 3.662 3.960 0.001 0.000 0.219 508 G C 1.704 176.658 174.900 0.091 0.000 1.177 508 G CA 1.705 46.861 45.100 0.093 0.000 0.773 508 G HN 0.363 nan 8.290 nan 0.000 0.573 509 T N -0.082 114.536 114.554 0.107 0.000 2.746 509 T HA -0.096 4.255 4.350 0.001 0.000 0.267 509 T C 2.051 176.751 174.700 0.001 0.000 1.039 509 T CA 1.293 63.427 62.100 0.057 0.000 1.142 509 T CB -0.377 68.538 68.868 0.077 0.000 0.866 509 T HN 0.406 nan 8.240 nan 0.000 0.444 510 H N 1.055 120.130 119.070 0.009 0.000 2.321 510 H HA 0.029 4.585 4.556 0.000 0.000 0.300 510 H C 2.508 177.829 175.328 -0.012 0.000 1.087 510 H CA 1.258 57.294 56.048 -0.020 0.000 1.319 510 H CB 0.040 29.809 29.762 0.011 0.000 1.379 510 H HN 0.332 nan 8.280 nan 0.000 0.501 511 K N 0.022 120.500 120.400 0.130 0.000 2.032 511 K HA -0.112 4.209 4.320 0.001 0.000 0.209 511 K C 2.452 179.072 176.600 0.033 0.000 1.048 511 K CA 1.071 57.400 56.287 0.070 0.000 0.927 511 K CB -0.354 32.184 32.500 0.063 0.000 0.712 511 K HN 0.253 nan 8.250 nan 0.000 0.441 512 G N 1.049 109.865 108.800 0.026 0.000 2.442 512 G HA2 -0.284 3.676 3.960 0.001 0.000 0.219 512 G HA3 -0.284 3.676 3.960 0.001 0.000 0.219 512 G C 1.600 176.492 174.900 -0.013 0.000 1.141 512 G CA 1.103 46.207 45.100 0.007 0.000 0.763 512 G HN 0.380 nan 8.290 nan 0.000 0.554 513 A N 0.774 123.570 122.820 -0.039 0.000 1.898 513 A HA 0.074 4.394 4.320 0.001 0.000 0.216 513 A C 2.396 179.954 177.584 -0.044 0.000 1.181 513 A CA 1.276 53.274 52.037 -0.066 0.000 0.620 513 A CB -0.337 18.574 19.000 -0.149 0.000 0.819 513 A HN 0.378 nan 8.150 nan 0.000 0.442 514 I N -0.321 120.235 120.570 -0.024 0.000 2.226 514 I HA -0.235 3.936 4.170 0.001 0.000 0.245 514 I C 2.473 178.586 176.117 -0.007 0.000 1.100 514 I CA 1.255 62.550 61.300 -0.008 0.000 1.374 514 I CB -0.407 37.601 38.000 0.014 0.000 1.057 514 I HN 0.263 nan 8.210 nan 0.000 0.413 515 E N 1.006 121.204 120.200 -0.004 0.000 2.038 515 E HA -0.225 4.125 4.350 0.001 0.000 0.195 515 E C 2.154 178.748 176.600 -0.009 0.000 1.000 515 E CA 1.124 57.523 56.400 -0.003 0.000 0.803 515 E CB -0.329 29.372 29.700 0.001 0.000 0.750 515 E HN 0.269 nan 8.360 nan 0.000 0.448 516 K N 0.840 121.231 120.400 -0.014 0.000 2.063 516 K HA -0.095 4.225 4.320 0.001 0.000 0.208 516 K C 2.236 178.822 176.600 -0.023 0.000 1.048 516 K CA 0.615 56.891 56.287 -0.018 0.000 0.928 516 K CB -0.623 31.863 32.500 -0.023 0.000 0.713 516 K HN 0.016 nan 8.250 nan 0.000 0.442 517 V N 1.606 121.504 119.914 -0.027 0.000 2.392 517 V HA -0.259 3.862 4.120 0.001 0.000 0.249 517 V C 2.228 178.311 176.094 -0.019 0.000 1.059 517 V CA 1.758 64.041 62.300 -0.028 0.000 1.051 517 V CB -0.367 31.439 31.823 -0.029 0.000 0.658 517 V HN 0.361 nan 8.190 nan 0.000 0.455 518 K N 0.055 120.447 120.400 -0.014 0.000 2.152 518 K HA -0.199 4.122 4.320 0.001 0.000 0.206 518 K C 1.805 178.399 176.600 -0.010 0.000 1.048 518 K CA 1.656 57.938 56.287 -0.009 0.000 0.933 518 K CB -0.196 32.300 32.500 -0.006 0.000 0.721 518 K HN 0.597 nan 8.250 nan 0.000 0.447 519 E N 0.627 120.820 120.200 -0.011 0.000 2.502 519 E HA -0.063 4.287 4.350 0.001 0.000 0.194 519 E C 1.753 178.345 176.600 -0.014 0.000 1.062 519 E CA 0.487 56.880 56.400 -0.011 0.000 0.867 519 E CB 0.162 29.855 29.700 -0.010 0.000 0.888 519 E HN 0.300 nan 8.360 nan 0.000 0.510 520 S N 1.552 117.243 115.700 -0.016 0.000 2.351 520 S HA -0.256 4.215 4.470 0.001 0.000 0.220 520 S C 1.632 176.223 174.600 -0.015 0.000 1.035 520 S CA 1.252 59.441 58.200 -0.019 0.000 1.031 520 S CB -0.307 62.879 63.200 -0.023 0.000 0.928 520 S HN 0.147 nan 8.310 nan 0.000 0.433 521 D N 1.721 122.114 120.400 -0.012 0.000 2.126 521 D HA -0.162 4.479 4.640 0.001 0.000 0.190 521 D C 1.996 178.291 176.300 -0.009 0.000 1.001 521 D CA 1.465 55.459 54.000 -0.010 0.000 0.841 521 D CB -0.356 40.439 40.800 -0.008 0.000 0.949 521 D HN 0.394 nan 8.370 nan 0.000 0.446 522 K N 1.031 121.426 120.400 -0.008 0.000 2.152 522 K HA -0.123 4.197 4.320 0.001 0.000 0.206 522 K C 2.285 178.880 176.600 -0.008 0.000 1.048 522 K CA 0.560 56.842 56.287 -0.007 0.000 0.933 522 K CB -0.320 32.176 32.500 -0.007 0.000 0.721 522 K HN 0.223 nan 8.250 nan 0.000 0.447 523 L N 0.290 121.507 121.223 -0.010 0.000 2.313 523 L HA -0.094 4.246 4.340 0.001 0.000 0.214 523 L C 2.281 179.144 176.870 -0.011 0.000 1.119 523 L CA 0.189 55.022 54.840 -0.011 0.000 0.809 523 L CB -0.035 42.016 42.059 -0.014 0.000 0.933 523 L HN -0.105 nan 8.230 nan 0.000 0.449 524 V N -0.217 119.690 119.914 -0.011 0.000 2.346 524 V HA -0.144 3.976 4.120 0.001 0.000 0.244 524 V C 2.702 178.791 176.094 -0.009 0.000 1.037 524 V CA 1.588 63.882 62.300 -0.011 0.000 1.029 524 V CB -0.642 31.174 31.823 -0.011 0.000 0.663 524 V HN 0.424 nan 8.190 nan 0.000 0.454 525 A N 1.023 123.838 122.820 -0.008 0.000 1.902 525 A HA -0.214 4.106 4.320 0.001 0.000 0.217 525 A C 2.353 179.934 177.584 -0.006 0.000 1.181 525 A CA 2.389 54.422 52.037 -0.006 0.000 0.623 525 A CB -0.992 18.005 19.000 -0.006 0.000 0.818 525 A HN 0.624 nan 8.150 nan 0.000 0.443 526 T N -3.142 111.408 114.554 -0.006 0.000 3.160 526 T HA 0.142 4.492 4.350 0.001 0.000 0.257 526 T C 0.720 175.416 174.700 -0.006 0.000 1.147 526 T CA 0.943 63.039 62.100 -0.006 0.000 1.064 526 T CB -0.544 68.320 68.868 -0.006 0.000 0.949 526 T HN 0.845 nan 8.240 nan 0.000 0.526 527 S N 0.676 116.372 115.700 -0.007 0.000 3.561 527 S HA -0.171 4.300 4.470 0.001 0.000 0.318 527 S C 0.868 175.463 174.600 -0.008 0.000 1.181 527 S CA 0.974 59.169 58.200 -0.008 0.000 0.916 527 S CB -1.883 61.313 63.200 -0.006 0.000 0.966 527 S HN 0.735 nan 8.310 nan 0.000 0.550 528 K N 0.382 120.777 120.400 -0.009 0.000 2.426 528 K HA 0.333 4.654 4.320 0.001 0.000 0.193 528 K C 0.809 177.401 176.600 -0.012 0.000 1.028 528 K CA 1.058 57.339 56.287 -0.010 0.000 1.047 528 K CB 0.028 32.523 32.500 -0.010 0.000 0.821 528 K HN 0.827 nan 8.250 nan 0.000 0.513 529 I N -3.636 116.926 120.570 -0.013 0.000 2.882 529 I HA 0.226 4.397 4.170 0.001 0.000 0.298 529 I C -0.514 175.593 176.117 -0.015 0.000 1.462 529 I CA -1.156 60.135 61.300 -0.016 0.000 1.000 529 I CB 2.102 40.090 38.000 -0.021 0.000 1.340 529 I HN -0.213 nan 8.210 nan 0.000 0.462 530 T N 1.321 115.865 114.554 -0.016 0.000 2.902 530 T HA 0.347 4.697 4.350 0.001 0.000 0.280 530 T C 0.818 175.508 174.700 -0.017 0.000 0.992 530 T CA -0.494 61.597 62.100 -0.015 0.000 1.015 530 T CB 1.496 70.355 68.868 -0.013 0.000 1.044 530 T HN 0.749 nan 8.240 nan 0.000 0.520 531 L N 1.162 122.376 121.223 -0.014 0.000 2.129 531 L HA -0.055 4.286 4.340 0.001 0.000 0.212 531 L C 2.705 179.565 176.870 -0.018 0.000 1.087 531 L CA 2.101 56.932 54.840 -0.014 0.000 0.757 531 L CB -1.097 40.956 42.059 -0.011 0.000 0.896 531 L HN 0.904 nan 8.230 nan 0.000 0.434 532 Q N 0.057 119.847 119.800 -0.018 0.000 1.993 532 Q HA -0.234 4.107 4.340 0.001 0.000 0.202 532 Q C 1.801 177.784 176.000 -0.029 0.000 0.984 532 Q CA 2.415 58.205 55.803 -0.021 0.000 0.837 532 Q CB -0.548 28.179 28.738 -0.018 0.000 0.902 532 Q HN 0.606 nan 8.270 nan 0.000 0.423 533 D N -0.039 120.342 120.400 -0.030 0.000 2.172 533 D HA -0.205 4.435 4.640 0.001 0.000 0.196 533 D C 1.569 177.841 176.300 -0.047 0.000 0.999 533 D CA 1.609 55.585 54.000 -0.040 0.000 0.856 533 D CB -0.141 40.638 40.800 -0.035 0.000 0.934 533 D HN 0.316 nan 8.370 nan 0.000 0.453 534 K N -0.019 120.359 120.400 -0.037 0.000 2.057 534 K HA -0.185 4.136 4.320 0.001 0.000 0.206 534 K C 2.013 178.589 176.600 -0.039 0.000 1.050 534 K CA 0.998 57.263 56.287 -0.036 0.000 0.935 534 K CB 0.105 32.590 32.500 -0.025 0.000 0.715 534 K HN -0.046 nan 8.250 nan 0.000 0.439 535 Q N 1.094 120.873 119.800 -0.034 0.000 2.061 535 Q HA -0.076 4.265 4.340 0.001 0.000 0.204 535 Q C 0.601 176.574 176.000 -0.046 0.000 0.984 535 Q CA 1.196 56.981 55.803 -0.031 0.000 0.846 535 Q CB -0.304 28.420 28.738 -0.023 0.000 0.902 535 Q HN 0.316 nan 8.270 nan 0.000 0.421 539 K N 0.806 121.189 120.400 -0.027 0.000 2.113 539 K HA -0.150 4.171 4.320 0.001 0.000 0.208 539 K C 2.171 178.772 176.600 0.003 0.000 1.047 539 K CA 2.074 58.357 56.287 -0.007 0.000 0.928 539 K CB -0.125 32.364 32.500 -0.018 0.000 0.716 539 K HN 0.443 nan 8.250 nan 0.000 0.446 540 R N -0.019 120.435 120.500 -0.077 0.000 2.093 540 R HA -0.037 4.303 4.340 0.001 0.000 0.224 540 R C 2.330 178.656 176.300 0.044 0.000 1.101 540 R CA 0.675 56.720 56.100 -0.091 0.000 0.979 540 R CB -0.335 29.572 30.300 -0.655 0.000 0.877 540 R HN 0.021 nan 8.270 nan 0.000 0.441 541 V N 0.502 120.399 119.914 -0.030 0.000 2.548 541 V HA -0.214 3.906 4.120 0.001 0.000 0.249 541 V C 2.300 178.418 176.094 0.041 0.000 1.055 541 V CA 2.110 64.396 62.300 -0.024 0.000 1.065 541 V CB 0.075 31.872 31.823 -0.045 0.000 0.681 541 V HN 0.341 nan 8.190 nan 0.000 0.462 542 S N -0.825 114.922 115.700 0.078 0.000 2.382 542 S HA -0.050 4.420 4.470 0.001 0.000 0.228 542 S C 1.100 175.864 174.600 0.274 0.000 1.027 542 S CA 0.819 59.112 58.200 0.155 0.000 0.991 542 S CB -0.448 62.844 63.200 0.152 0.000 0.823 542 S HN 0.514 nan 8.310 nan 0.000 0.469 546 Y N 2.626 122.971 120.300 0.075 0.000 2.151 546 Y HA -0.046 4.504 4.550 0.001 0.000 0.284 546 Y C 2.799 178.665 175.900 -0.056 0.000 1.166 546 Y CA 2.080 60.185 58.100 0.008 0.000 1.163 546 Y CB -0.353 38.119 38.460 0.020 0.000 0.974 546 Y HN 0.490 nan 8.280 nan 0.000 0.511 547 A N -0.588 122.366 122.820 0.224 0.000 1.898 547 A HA -0.170 4.150 4.320 0.001 0.000 0.216 547 A C 2.133 179.772 177.584 0.092 0.000 1.181 547 A CA 1.500 53.603 52.037 0.110 0.000 0.620 547 A CB -1.018 18.258 19.000 0.461 0.000 0.819 547 A HN 0.415 nan 8.150 nan 0.000 0.442 548 L N -0.066 121.272 121.223 0.193 0.000 2.042 548 L HA -0.216 4.124 4.340 0.001 0.000 0.210 548 L C 2.445 179.311 176.870 -0.006 0.000 1.076 548 L CA 2.353 57.233 54.840 0.066 0.000 0.749 548 L CB -0.729 41.238 42.059 -0.153 0.000 0.893 548 L HN 0.522 nan 8.230 nan 0.000 0.432 549 Q N -1.236 118.524 119.800 -0.066 0.000 2.096 549 Q HA -0.043 4.298 4.340 0.001 0.000 0.197 549 Q C 2.281 178.194 176.000 -0.145 0.000 0.964 549 Q CA 1.256 57.000 55.803 -0.099 0.000 0.838 549 Q CB -0.334 28.318 28.738 -0.143 0.000 0.906 549 Q HN 0.638 nan 8.270 nan 0.000 0.444 550 A N 1.063 123.697 122.820 -0.310 0.000 1.940 550 A HA -0.182 4.138 4.320 0.001 0.000 0.219 550 A C 1.303 178.522 177.584 -0.609 0.000 1.176 550 A CA 1.103 52.761 52.037 -0.631 0.000 0.631 550 A CB -0.322 17.919 19.000 -1.264 0.000 0.814 550 A HN 0.286 nan 8.150 nan 0.000 0.446 554 H N -0.327 118.861 119.070 0.197 0.000 2.363 554 H HA 0.134 4.691 4.556 0.000 0.000 0.301 554 H C 1.769 177.181 175.328 0.140 0.000 1.074 554 H CA 2.149 58.342 56.048 0.241 0.000 1.354 554 H CB -0.309 29.645 29.762 0.320 0.000 1.397 554 H HN 0.243 nan 8.280 nan 0.000 0.516 555 F N 0.662 120.639 119.950 0.045 0.000 2.046 555 F HA -0.277 4.251 4.527 0.001 0.000 0.297 555 F C 2.474 178.213 175.800 -0.102 0.000 1.123 555 F CA 2.142 60.088 58.000 -0.091 0.000 1.199 555 F CB -0.527 38.420 39.000 -0.088 0.000 0.972 555 F HN 0.288 nan 8.300 nan 0.000 0.474 556 H N -0.759 118.396 119.070 0.141 0.000 2.353 556 H HA -0.143 4.413 4.556 0.000 0.000 0.300 556 H C 2.643 177.918 175.328 -0.088 0.000 1.090 556 H CA 1.498 57.539 56.048 -0.011 0.000 1.327 556 H CB -1.018 28.714 29.762 -0.050 0.000 1.383 556 H HN 0.376 nan 8.280 nan 0.000 0.508 557 S N 0.690 116.411 115.700 0.034 0.000 2.359 557 S HA -0.191 4.280 4.470 0.001 0.000 0.223 557 S C 1.980 176.558 174.600 -0.038 0.000 1.039 557 S CA 1.567 59.757 58.200 -0.016 0.000 1.042 557 S CB -0.082 63.090 63.200 -0.047 0.000 0.915 557 S HN 0.444 nan 8.310 nan 0.000 0.439 558 N N 0.892 119.510 118.700 -0.136 0.000 2.188 558 N HA -0.077 4.664 4.740 0.001 0.000 0.184 558 N C 2.053 177.588 175.510 0.041 0.000 1.018 558 N CA 0.990 53.989 53.050 -0.085 0.000 0.858 558 N CB -0.434 37.906 38.487 -0.245 0.000 0.989 558 N HN 0.529 nan 8.380 nan 0.000 0.426 559 R N 1.438 121.906 120.500 -0.053 0.000 2.103 559 R HA -0.117 4.224 4.340 0.001 0.000 0.234 559 R C 2.316 178.660 176.300 0.073 0.000 1.132 559 R CA 1.347 57.422 56.100 -0.041 0.000 0.925 559 R CB -0.427 29.795 30.300 -0.131 0.000 0.842 559 R HN 0.109 nan 8.270 nan 0.000 0.430 560 I N -0.182 120.429 120.570 0.069 0.000 2.087 560 I HA -0.387 3.784 4.170 0.001 0.000 0.240 560 I C 2.388 178.560 176.117 0.092 0.000 1.054 560 I CA 2.010 63.357 61.300 0.078 0.000 1.311 560 I CB -0.636 37.404 38.000 0.065 0.000 1.024 560 I HN 0.347 nan 8.210 nan 0.000 0.402 561 Y N 2.016 122.317 120.300 0.002 0.000 2.128 561 Y HA -0.337 4.213 4.550 0.000 0.000 0.284 561 Y C 2.224 178.124 175.900 0.001 0.000 1.154 561 Y CA 2.153 60.253 58.100 0.000 0.000 1.149 561 Y CB -0.344 38.107 38.460 -0.014 0.000 0.976 561 Y HN 0.268 nan 8.280 nan 0.000 0.505 562 D N -0.951 119.490 120.400 0.068 0.000 2.084 562 D HA -0.221 4.419 4.640 0.001 0.000 0.194 562 D C 2.029 178.197 176.300 -0.219 0.000 0.990 562 D CA 1.958 55.922 54.000 -0.060 0.000 0.826 562 D CB -0.932 39.883 40.800 0.025 0.000 0.971 562 D HN 0.445 nan 8.370 nan 0.000 0.453 563 Y N 0.534 120.746 120.300 -0.147 0.000 2.224 563 Y HA -0.153 4.398 4.550 0.001 0.000 0.289 563 Y C 2.239 178.068 175.900 -0.118 0.000 1.146 563 Y CA 1.210 59.224 58.100 -0.144 0.000 1.182 563 Y CB -0.322 38.032 38.460 -0.176 0.000 0.983 563 Y HN -0.037 nan 8.280 nan 0.000 0.524 564 N N -0.573 118.120 118.700 -0.012 0.000 2.166 564 N HA -0.166 4.575 4.740 0.001 0.000 0.186 564 N C 1.768 177.198 175.510 -0.133 0.000 1.019 564 N CA 1.626 54.636 53.050 -0.067 0.000 0.856 564 N CB -0.101 38.324 38.487 -0.104 0.000 0.993 564 N HN 0.083 nan 8.380 nan 0.000 0.426 565 S N -0.757 114.798 115.700 -0.242 0.000 2.345 565 S HA -0.071 4.400 4.470 0.001 0.000 0.219 565 S C 1.984 176.513 174.600 -0.118 0.000 1.031 565 S CA 0.875 58.933 58.200 -0.236 0.000 0.984 565 S CB -0.571 62.415 63.200 -0.357 0.000 0.874 565 S HN 0.284 nan 8.310 nan 0.000 0.451 566 V N 2.448 122.304 119.914 -0.096 0.000 2.343 566 V HA -0.109 4.012 4.120 0.001 0.000 0.247 566 V C 1.841 177.953 176.094 0.029 0.000 1.051 566 V CA 1.548 63.829 62.300 -0.031 0.000 1.036 566 V CB -0.477 31.315 31.823 -0.053 0.000 0.654 566 V HN 0.486 nan 8.190 nan 0.000 0.451 567 I N -0.581 120.012 120.570 0.039 0.000 2.315 567 I HA -0.202 3.969 4.170 0.001 0.000 0.248 567 I C 2.771 178.941 176.117 0.087 0.000 1.117 567 I CA 1.474 62.839 61.300 0.108 0.000 1.404 567 I CB -0.473 37.587 38.000 0.100 0.000 1.071 567 I HN 0.249 nan 8.210 nan 0.000 0.419 568 R N 0.399 120.908 120.500 0.015 0.000 2.070 568 R HA -0.198 4.143 4.340 0.001 0.000 0.233 568 R C 2.354 178.642 176.300 -0.019 0.000 1.137 568 R CA 1.487 57.580 56.100 -0.012 0.000 0.945 568 R CB -0.628 29.646 30.300 -0.045 0.000 0.845 568 R HN 0.215 nan 8.270 nan 0.000 0.430 569 L N 0.263 121.465 121.223 -0.035 0.000 2.013 569 L HA -0.255 4.086 4.340 0.001 0.000 0.212 569 L C 2.163 179.010 176.870 -0.038 0.000 1.073 569 L CA 1.828 56.624 54.840 -0.073 0.000 0.753 569 L CB -0.846 41.132 42.059 -0.135 0.000 0.890 569 L HN 0.165 nan 8.230 nan 0.000 0.432 570 Y N -0.359 119.895 120.300 -0.077 0.000 2.181 570 Y HA -0.224 4.326 4.550 0.001 0.000 0.288 570 Y C 2.224 178.114 175.900 -0.018 0.000 1.146 570 Y CA 1.991 60.065 58.100 -0.043 0.000 1.164 570 Y CB -0.390 38.064 38.460 -0.009 0.000 0.982 570 Y HN 0.224 nan 8.280 nan 0.000 0.515 571 L N -0.167 120.982 121.223 -0.123 0.000 2.046 571 L HA -0.209 4.132 4.340 0.001 0.000 0.208 571 L C 2.363 179.146 176.870 -0.145 0.000 1.077 571 L CA 1.808 56.542 54.840 -0.177 0.000 0.747 571 L CB -0.562 41.466 42.059 -0.053 0.000 0.896 571 L HN 0.262 nan 8.230 nan 0.000 0.432 572 E N -0.476 119.666 120.200 -0.097 0.000 2.023 572 E HA -0.263 4.088 4.350 0.001 0.000 0.196 572 E C 2.250 178.808 176.600 -0.071 0.000 1.003 572 E CA 1.051 57.410 56.400 -0.070 0.000 0.809 572 E CB -0.144 29.519 29.700 -0.062 0.000 0.755 572 E HN 0.388 nan 8.360 nan 0.000 0.449 573 Q N 0.540 120.278 119.800 -0.103 0.000 2.112 573 Q HA -0.218 4.122 4.340 0.001 0.000 0.206 573 Q C 2.210 178.178 176.000 -0.053 0.000 0.987 573 Q CA 1.358 57.108 55.803 -0.088 0.000 0.858 573 Q CB -0.248 28.418 28.738 -0.121 0.000 0.905 573 Q HN 0.356 nan 8.270 nan 0.000 0.420 574 Q N -0.210 119.506 119.800 -0.140 0.000 2.020 574 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 574 Q C 2.374 178.510 176.000 0.228 0.000 0.982 574 Q CA 1.168 56.979 55.803 0.013 0.000 0.838 574 Q CB -0.602 28.027 28.738 -0.181 0.000 0.899 574 Q HN 0.252 nan 8.270 nan 0.000 0.423 575 V N 1.425 121.388 119.914 0.082 0.000 2.250 575 V HA -0.322 3.799 4.120 0.001 0.000 0.250 575 V C 2.520 178.676 176.094 0.103 0.000 1.060 575 V CA 2.372 64.722 62.300 0.083 0.000 1.030 575 V CB -0.747 31.082 31.823 0.009 0.000 0.643 575 V HN 0.470 nan 8.190 nan 0.000 0.445 576 Q N -1.210 118.632 119.800 0.070 0.000 2.170 576 Q HA -0.244 4.097 4.340 0.001 0.000 0.203 576 Q C 2.112 178.165 176.000 0.088 0.000 0.976 576 Q CA 2.059 57.895 55.803 0.054 0.000 0.858 576 Q CB -0.173 28.583 28.738 0.031 0.000 0.907 576 Q HN 0.661 nan 8.270 nan 0.000 0.433 577 F N 0.079 120.004 119.950 -0.042 0.000 2.060 577 F HA -0.223 4.305 4.527 0.001 0.000 0.295 577 F C 1.493 177.205 175.800 -0.146 0.000 1.120 577 F CA 1.601 59.525 58.000 -0.127 0.000 1.205 577 F CB -0.763 38.114 39.000 -0.206 0.000 0.986 577 F HN 0.081 nan 8.300 nan 0.000 0.470 578 Y N 0.811 120.979 120.300 -0.221 0.000 2.224 578 Y HA -0.170 4.381 4.550 0.001 0.000 0.289 578 Y C 2.526 178.283 175.900 -0.239 0.000 1.146 578 Y CA 1.821 59.723 58.100 -0.331 0.000 1.182 578 Y CB -0.766 37.620 38.460 -0.123 0.000 0.983 578 Y HN 0.212 nan 8.280 nan 0.000 0.524 579 E N -0.710 119.494 120.200 0.006 0.000 2.110 579 E HA -0.171 4.179 4.350 0.001 0.000 0.193 579 E C 2.057 178.605 176.600 -0.088 0.000 0.988 579 E CA 1.670 58.053 56.400 -0.029 0.000 0.804 579 E CB -0.162 29.533 29.700 -0.009 0.000 0.745 579 E HN 0.380 nan 8.360 nan 0.000 0.458 580 T N 1.014 115.491 114.554 -0.128 0.000 2.788 580 T HA -0.106 4.244 4.350 0.001 0.000 0.268 580 T C 1.886 176.460 174.700 -0.211 0.000 1.044 580 T CA 0.771 62.783 62.100 -0.146 0.000 1.139 580 T CB -0.082 68.710 68.868 -0.127 0.000 0.867 580 T HN 0.111 nan 8.240 nan 0.000 0.454 581 I N 1.109 121.480 120.570 -0.332 0.000 2.163 581 I HA -0.143 4.027 4.170 0.001 0.000 0.240 581 I C 2.917 178.903 176.117 -0.218 0.000 1.081 581 I CA 0.978 62.069 61.300 -0.349 0.000 1.353 581 I CB -0.519 37.176 38.000 -0.507 0.000 1.054 581 I HN 0.175 nan 8.210 nan 0.000 0.407 582 A N 0.555 123.282 122.820 -0.155 0.000 1.884 582 A HA -0.335 3.985 4.320 0.001 0.000 0.219 582 A C 2.199 179.730 177.584 -0.088 0.000 1.197 582 A CA 2.474 54.455 52.037 -0.093 0.000 0.637 582 A CB -0.734 18.233 19.000 -0.053 0.000 0.827 582 A HN 0.428 nan 8.150 nan 0.000 0.450 583 E N 0.013 120.161 120.200 -0.086 0.000 2.077 583 E HA -0.146 4.204 4.350 0.001 0.000 0.193 583 E C 1.962 178.516 176.600 -0.077 0.000 0.989 583 E CA 1.670 58.029 56.400 -0.068 0.000 0.800 583 E CB -0.241 29.424 29.700 -0.059 0.000 0.746 583 E HN 0.611 nan 8.360 nan 0.000 0.452 584 K N -0.309 120.025 120.400 -0.110 0.000 2.152 584 K HA -0.125 4.195 4.320 0.001 0.000 0.206 584 K C 2.097 178.623 176.600 -0.124 0.000 1.048 584 K CA 1.158 57.372 56.287 -0.122 0.000 0.933 584 K CB -0.111 32.286 32.500 -0.172 0.000 0.721 584 K HN 0.230 nan 8.250 nan 0.000 0.447 585 L N -0.052 121.091 121.223 -0.133 0.000 2.102 585 L HA -0.084 4.257 4.340 0.001 0.000 0.202 585 L C 2.469 179.308 176.870 -0.052 0.000 1.076 585 L CA 0.787 55.557 54.840 -0.117 0.000 0.761 585 L CB -0.321 41.666 42.059 -0.121 0.000 0.921 585 L HN 0.087 nan 8.230 nan 0.000 0.444 586 R N -0.013 120.460 120.500 -0.044 0.000 2.113 586 R HA -0.249 4.091 4.340 0.001 0.000 0.244 586 R C 2.303 178.605 176.300 0.004 0.000 1.142 586 R CA 1.871 57.960 56.100 -0.019 0.000 0.953 586 R CB -0.432 29.855 30.300 -0.022 0.000 0.860 586 R HN 0.486 nan 8.270 nan 0.000 0.438 587 Q N -0.186 119.611 119.800 -0.005 0.000 2.002 587 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 587 Q C 2.279 178.308 176.000 0.048 0.000 0.988 587 Q CA 1.793 57.602 55.803 0.011 0.000 0.843 587 Q CB -0.281 28.453 28.738 -0.008 0.000 0.908 587 Q HN 0.395 nan 8.270 nan 0.000 0.420 588 A N 0.835 123.684 122.820 0.048 0.000 1.927 588 A HA -0.237 4.084 4.320 0.001 0.000 0.220 588 A C 2.045 179.791 177.584 0.270 0.000 1.185 588 A CA 1.570 53.684 52.037 0.130 0.000 0.639 588 A CB -0.805 18.257 19.000 0.103 0.000 0.820 588 A HN 0.378 nan 8.150 nan 0.000 0.451 589 L N 1.018 122.337 121.223 0.160 0.000 1.989 589 L HA -0.156 4.184 4.340 0.001 0.000 0.211 589 L C 2.649 179.655 176.870 0.225 0.000 1.071 589 L CA 3.001 57.922 54.840 0.135 0.000 0.749 589 L CB -0.929 41.136 42.059 0.011 0.000 0.890 589 L HN 0.498 nan 8.230 nan 0.000 0.431 590 S N -1.065 114.716 115.700 0.135 0.000 2.584 590 S HA -0.136 4.335 4.470 0.001 0.000 0.240 590 S C 1.822 176.498 174.600 0.128 0.000 0.975 590 S CA 0.710 58.977 58.200 0.110 0.000 0.949 590 S CB -0.711 62.525 63.200 0.059 0.000 0.761 590 S HN 0.561 nan 8.310 nan 0.000 0.536 591 R N -0.518 120.088 120.500 0.177 0.000 2.246 591 R HA 0.271 4.611 4.340 0.001 0.000 0.199 591 R C -0.425 175.895 176.300 0.034 0.000 0.984 591 R CA 0.083 56.227 56.100 0.072 0.000 1.015 591 R CB -0.059 30.245 30.300 0.007 0.000 0.930 591 R HN 0.378 nan 8.270 nan 0.000 0.475 592 F N 2.495 122.460 119.950 0.025 0.000 2.418 592 F HA 0.178 4.705 4.527 0.001 0.000 0.341 592 F C -1.020 174.795 175.800 0.026 0.000 1.120 592 F CA -2.485 55.534 58.000 0.031 0.000 1.232 592 F CB 0.057 39.079 39.000 0.036 0.000 1.175 592 F HN -0.063 nan 8.300 nan 0.000 0.569 593 P HA 0.351 nan 4.420 nan 0.000 0.297 593 P C -0.821 176.550 177.300 0.119 0.000 1.303 593 P CA -0.136 63.027 63.100 0.104 0.000 0.753 593 P CB 1.042 32.782 31.700 0.066 0.000 1.281 594 V N 0.000 119.961 119.914 0.078 0.000 2.409 594 V HA 0.000 4.120 4.120 0.001 0.000 0.244 594 V CA 0.000 62.338 62.300 0.064 0.000 1.235 594 V CB 0.000 31.851 31.823 0.047 0.000 1.184 594 V HN 0.000 nan 8.190 nan 0.000 0.556