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 2rjp_1_D DATA FIRST_RESID 215 DATA SEQUENCE SLSRFVETLV VADDKMAAFH GAGLKRYLLT VMAAAAKAFK HPSIRNPVSL DATA SEQUENCE VVTRLVILXX XXXGPQVGPS AAQTLRSFcA WQRGLNTPED SDPDHFDTAI DATA SEQUENCE LFTRQDLCGV STCDTLGMAD VGTVcDPARS cAIVEDDGLQ SAFTAAHQLG DATA SEQUENCE HVFNMLHDNS KPcISLNXXX XXSRHVMAPV MAHVDPEEPW SPcSARFITD DATA SEQUENCE FLDNGYGHcL LDKPEAPLHL PVTFPGKDYD ADRQcQLTFG PDSRHcPXXX DATA SEQUENCE XPcAALWcSG HLNGHAMcQT KHSPWADGTP cGPAQAcMGG Rc 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 215 S HA 0.000 nan 4.470 nan 0.000 0.327 215 S C 0.000 174.587 174.600 -0.022 0.000 1.055 215 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 215 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 216 L N 4.315 125.528 121.223 -0.016 0.000 2.331 216 L HA 0.451 4.792 4.340 0.001 0.000 0.278 216 L C 1.019 177.868 176.870 -0.034 0.000 1.106 216 L CA -0.497 54.338 54.840 -0.008 0.000 0.824 216 L CB 1.048 43.113 42.059 0.010 0.000 1.142 216 L HN 0.718 nan 8.230 nan 0.000 0.443 217 S N 3.726 119.395 115.700 -0.051 0.000 2.562 217 S HA 0.430 4.900 4.470 0.001 0.000 0.281 217 S C -0.087 174.388 174.600 -0.208 0.000 1.333 217 S CA -0.762 57.341 58.200 -0.161 0.000 1.052 217 S CB 0.824 63.902 63.200 -0.203 0.000 0.884 217 S HN 0.601 nan 8.310 nan 0.000 0.506 218 R N 0.982 121.279 120.500 -0.338 0.000 2.750 218 R HA 0.594 4.934 4.340 0.001 0.000 0.281 218 R C -1.550 174.508 176.300 -0.402 0.000 0.972 218 R CA -0.561 55.413 56.100 -0.210 0.000 0.912 218 R CB 1.353 31.623 30.300 -0.051 0.000 1.187 218 R HN 0.638 nan 8.270 nan 0.000 0.464 219 F N 0.370 120.356 119.950 0.060 0.000 2.529 219 F HA 0.365 4.893 4.527 0.001 0.000 0.320 219 F C -0.051 175.799 175.800 0.083 0.000 1.118 219 F CA -1.042 56.996 58.000 0.063 0.000 0.915 219 F CB 2.150 41.181 39.000 0.053 0.000 1.161 219 F HN 0.031 nan 8.300 nan 0.000 0.445 220 V N 2.575 122.636 119.914 0.244 0.000 2.294 220 V HA 0.237 4.357 4.120 0.001 0.000 0.272 220 V C -0.256 175.938 176.094 0.166 0.000 1.027 220 V CA -0.910 61.499 62.300 0.181 0.000 0.823 220 V CB 0.775 32.679 31.823 0.135 0.000 1.030 220 V HN 0.692 nan 8.190 nan 0.000 0.457 221 E N 3.014 123.316 120.200 0.171 0.000 2.166 221 E HA 0.299 4.649 4.350 0.001 0.000 0.279 221 E C -0.226 176.480 176.600 0.175 0.000 1.095 221 E CA -0.012 56.489 56.400 0.167 0.000 0.888 221 E CB 0.789 30.595 29.700 0.177 0.000 1.041 221 E HN 0.593 nan 8.360 nan 0.000 0.414 222 T N 3.404 118.035 114.554 0.128 0.000 2.807 222 T HA 0.277 4.627 4.350 0.001 0.000 0.279 222 T C -0.691 174.010 174.700 0.002 0.000 0.993 222 T CA -0.703 61.447 62.100 0.084 0.000 0.970 222 T CB 0.756 69.672 68.868 0.080 0.000 0.950 222 T HN 0.208 nan 8.240 nan 0.000 0.441 223 L N 5.600 126.723 121.223 -0.166 0.000 2.268 223 L HA 0.547 4.887 4.340 0.001 0.000 0.289 223 L C -0.666 176.151 176.870 -0.089 0.000 1.064 223 L CA -0.260 54.391 54.840 -0.315 0.000 0.824 223 L CB 0.357 41.800 42.059 -1.026 0.000 1.202 223 L HN 0.395 nan 8.230 nan 0.000 0.433 224 V N 6.385 126.308 119.914 0.015 0.000 2.432 224 V HA 0.369 4.490 4.120 0.001 0.000 0.271 224 V C -0.054 176.124 176.094 0.140 0.000 1.046 224 V CA -0.372 62.002 62.300 0.124 0.000 0.945 224 V CB 1.419 33.316 31.823 0.123 0.000 0.992 224 V HN 0.560 nan 8.190 nan 0.000 0.471 225 V N 4.457 124.496 119.914 0.208 0.000 2.495 225 V HA 0.831 4.951 4.120 0.001 0.000 0.298 225 V C 0.252 176.442 176.094 0.159 0.000 1.031 225 V CA -0.633 61.790 62.300 0.204 0.000 0.871 225 V CB 1.635 33.666 31.823 0.347 0.000 0.988 225 V HN 0.929 nan 8.190 nan 0.000 0.432 226 A N 3.572 126.462 122.820 0.117 0.000 2.342 226 A HA 0.777 5.097 4.320 0.001 0.000 0.323 226 A C -0.423 177.184 177.584 0.038 0.000 1.125 226 A CA -0.601 51.489 52.037 0.089 0.000 0.785 226 A CB 1.003 20.047 19.000 0.074 0.000 1.221 226 A HN 0.907 nan 8.150 nan 0.000 0.463 227 D N 0.942 121.348 120.400 0.011 0.000 2.440 227 D HA 0.097 4.737 4.640 0.001 0.000 0.258 227 D C 0.221 176.512 176.300 -0.015 0.000 1.092 227 D CA -0.371 53.606 54.000 -0.038 0.000 1.016 227 D CB 0.720 41.469 40.800 -0.085 0.000 1.141 227 D HN 0.397 nan 8.370 nan 0.000 0.552 228 D N 0.138 120.515 120.400 -0.037 0.000 2.347 228 D HA -0.263 4.377 4.640 0.001 0.000 0.189 228 D C 1.567 177.866 176.300 -0.001 0.000 1.020 228 D CA 1.976 55.962 54.000 -0.022 0.000 0.875 228 D CB 0.181 40.958 40.800 -0.039 0.000 0.928 228 D HN 0.458 nan 8.370 nan 0.000 0.454 229 K N -0.913 119.484 120.400 -0.006 0.000 2.186 229 K HA 0.033 4.354 4.320 0.001 0.000 0.202 229 K C 2.287 178.914 176.600 0.044 0.000 1.052 229 K CA 0.155 56.446 56.287 0.007 0.000 0.965 229 K CB 0.061 32.548 32.500 -0.022 0.000 0.746 229 K HN 0.183 nan 8.250 nan 0.000 0.457 230 M N 0.927 120.562 119.600 0.058 0.000 2.086 230 M HA -0.128 4.352 4.480 0.001 0.000 0.261 230 M C 2.493 178.904 176.300 0.186 0.000 1.067 230 M CA 1.488 56.871 55.300 0.139 0.000 1.116 230 M CB -0.941 31.740 32.600 0.135 0.000 1.348 230 M HN 0.146 nan 8.290 nan 0.000 0.407 231 A N 0.317 123.205 122.820 0.113 0.000 1.917 231 A HA -0.118 4.203 4.320 0.001 0.000 0.219 231 A C 2.401 180.032 177.584 0.080 0.000 1.182 231 A CA 2.456 54.549 52.037 0.093 0.000 0.633 231 A CB -0.996 18.038 19.000 0.056 0.000 0.819 231 A HN 0.524 nan 8.150 nan 0.000 0.448 232 A N -1.715 121.146 122.820 0.068 0.000 1.933 232 A HA -0.009 4.311 4.320 0.001 0.000 0.218 232 A C 2.050 179.653 177.584 0.032 0.000 1.175 232 A CA 1.600 53.662 52.037 0.042 0.000 0.628 232 A CB -0.613 18.410 19.000 0.039 0.000 0.814 232 A HN 0.630 nan 8.150 nan 0.000 0.444 233 F N -0.425 119.465 119.950 -0.100 0.000 2.098 233 F HA -0.098 4.430 4.527 0.001 0.000 0.294 233 F C 2.545 178.169 175.800 -0.294 0.000 1.107 233 F CA 2.053 59.915 58.000 -0.230 0.000 1.234 233 F CB -0.139 38.656 39.000 -0.342 0.000 1.002 233 F HN 0.334 nan 8.300 nan 0.000 0.472 234 H N -0.427 118.645 119.070 0.002 0.000 2.465 234 H HA 0.228 4.784 4.556 0.001 0.000 0.289 234 H C 1.812 177.091 175.328 -0.082 0.000 1.022 234 H CA 0.964 56.957 56.048 -0.092 0.000 1.340 234 H CB -0.397 29.337 29.762 -0.047 0.000 1.437 234 H HN 0.441 nan 8.280 nan 0.000 0.539 235 G N 0.808 109.648 108.800 0.067 0.000 2.550 235 G HA2 -0.399 3.562 3.960 0.001 0.000 0.277 235 G HA3 -0.399 3.562 3.960 0.001 0.000 0.277 235 G C 1.412 176.344 174.900 0.052 0.000 1.190 235 G CA 1.325 46.444 45.100 0.031 0.000 0.971 235 G HN 0.546 nan 8.290 nan 0.000 0.559 236 A N -0.316 122.524 122.820 0.033 0.000 1.978 236 A HA 0.278 4.598 4.320 0.001 0.000 0.220 236 A C 2.713 180.329 177.584 0.053 0.000 1.170 236 A CA 2.584 54.642 52.037 0.035 0.000 0.636 236 A CB -0.960 18.053 19.000 0.021 0.000 0.810 236 A HN 2.287 nan 8.150 nan 0.000 0.448 237 G N -1.028 107.818 108.800 0.077 0.000 3.155 237 G HA2 0.204 4.164 3.960 0.001 0.000 0.213 237 G HA3 0.204 4.164 3.960 0.001 0.000 0.213 237 G C 1.078 176.053 174.900 0.125 0.000 1.196 237 G CA 0.582 45.752 45.100 0.116 0.000 0.846 237 G HN 0.399 nan 8.290 nan 0.000 0.516 238 L N 0.206 121.476 121.223 0.078 0.000 2.068 238 L HA 0.223 4.564 4.340 0.001 0.000 0.204 238 L C 2.582 179.454 176.870 0.003 0.000 1.076 238 L CA 1.763 56.607 54.840 0.007 0.000 0.753 238 L CB -0.334 41.750 42.059 0.041 0.000 0.910 238 L HN 0.146 nan 8.230 nan 0.000 0.439 239 K N -0.500 119.914 120.400 0.023 0.000 2.032 239 K HA -0.262 4.058 4.320 0.001 0.000 0.209 239 K C 2.430 179.039 176.600 0.015 0.000 1.048 239 K CA 1.805 58.099 56.287 0.012 0.000 0.927 239 K CB -0.145 32.367 32.500 0.019 0.000 0.712 239 K HN 0.245 nan 8.250 nan 0.000 0.441 240 R N -0.471 120.060 120.500 0.050 0.000 2.081 240 R HA -0.206 4.135 4.340 0.001 0.000 0.235 240 R C 2.309 178.673 176.300 0.107 0.000 1.131 240 R CA 1.784 57.927 56.100 0.072 0.000 0.960 240 R CB -0.500 29.851 30.300 0.085 0.000 0.856 240 R HN 0.318 nan 8.270 nan 0.000 0.436 241 Y N 0.936 121.234 120.300 -0.002 0.000 2.165 241 Y HA -0.223 4.328 4.550 0.001 0.000 0.286 241 Y C 1.851 177.615 175.900 -0.226 0.000 1.155 241 Y CA 1.854 59.896 58.100 -0.097 0.000 1.164 241 Y CB -0.115 38.126 38.460 -0.364 0.000 0.978 241 Y HN 0.054 nan 8.280 nan 0.000 0.513 242 L N -0.351 120.727 121.223 -0.242 0.000 2.046 242 L HA -0.263 4.077 4.340 0.001 0.000 0.208 242 L C 2.316 179.005 176.870 -0.302 0.000 1.077 242 L CA 1.330 55.936 54.840 -0.391 0.000 0.747 242 L CB -0.631 41.279 42.059 -0.248 0.000 0.896 242 L HN 0.315 nan 8.230 nan 0.000 0.432 243 L N -1.269 119.861 121.223 -0.155 0.000 2.217 243 L HA -0.123 4.217 4.340 0.001 0.000 0.211 243 L C 2.553 179.372 176.870 -0.086 0.000 1.107 243 L CA 0.959 55.750 54.840 -0.081 0.000 0.783 243 L CB -0.976 41.071 42.059 -0.021 0.000 0.919 243 L HN 0.229 nan 8.230 nan 0.000 0.442 244 T N -0.192 114.290 114.554 -0.120 0.000 2.708 244 T HA -0.143 4.207 4.350 0.001 0.000 0.266 244 T C 2.063 176.652 174.700 -0.184 0.000 1.037 244 T CA 1.318 63.359 62.100 -0.099 0.000 1.146 244 T CB -0.161 68.690 68.868 -0.029 0.000 0.865 244 T HN 0.047 nan 8.240 nan 0.000 0.435 245 V N 1.543 121.232 119.914 -0.376 0.000 2.358 245 V HA -0.115 4.006 4.120 0.001 0.000 0.246 245 V C 2.538 178.543 176.094 -0.148 0.000 1.047 245 V CA 1.296 63.370 62.300 -0.375 0.000 1.035 245 V CB -0.453 30.979 31.823 -0.653 0.000 0.658 245 V HN 0.433 nan 8.190 nan 0.000 0.452 246 M N -0.457 119.074 119.600 -0.116 0.000 2.319 246 M HA -0.014 4.467 4.480 0.001 0.000 0.265 246 M C 2.295 178.636 176.300 0.068 0.000 1.068 246 M CA 1.690 57.006 55.300 0.026 0.000 1.118 246 M CB -1.305 31.312 32.600 0.027 0.000 1.395 246 M HN 0.406 nan 8.290 nan 0.000 0.435 247 A N 0.050 122.890 122.820 0.034 0.000 1.930 247 A HA 0.073 4.394 4.320 0.001 0.000 0.217 247 A C 2.399 180.048 177.584 0.108 0.000 1.175 247 A CA 1.751 53.830 52.037 0.070 0.000 0.627 247 A CB -0.637 18.389 19.000 0.044 0.000 0.815 247 A HN 0.443 nan 8.150 nan 0.000 0.443 248 A N -0.078 122.797 122.820 0.092 0.000 1.872 248 A HA 0.256 4.576 4.320 0.001 0.000 0.214 248 A C 2.494 180.215 177.584 0.228 0.000 1.187 248 A CA 1.758 53.884 52.037 0.149 0.000 0.614 248 A CB -1.043 18.007 19.000 0.083 0.000 0.826 248 A HN 1.024 nan 8.150 nan 0.000 0.442 249 A N -0.075 122.880 122.820 0.225 0.000 1.978 249 A HA 0.118 4.438 4.320 0.001 0.000 0.220 249 A C 2.436 180.284 177.584 0.441 0.000 1.170 249 A CA 2.146 54.390 52.037 0.345 0.000 0.636 249 A CB -0.871 18.325 19.000 0.327 0.000 0.810 249 A HN 1.003 nan 8.150 nan 0.000 0.448 250 A N -0.419 122.591 122.820 0.318 0.000 1.873 250 A HA -0.112 4.209 4.320 0.001 0.000 0.215 250 A C 2.124 179.902 177.584 0.323 0.000 1.186 250 A CA 1.805 54.028 52.037 0.311 0.000 0.616 250 A CB -0.445 18.675 19.000 0.201 0.000 0.823 250 A HN 0.518 nan 8.150 nan 0.000 0.442 251 K N -0.225 120.332 120.400 0.261 0.000 2.032 251 K HA -0.167 4.153 4.320 0.001 0.000 0.209 251 K C 2.199 178.975 176.600 0.293 0.000 1.048 251 K CA 1.307 57.738 56.287 0.240 0.000 0.927 251 K CB -0.373 32.250 32.500 0.206 0.000 0.712 251 K HN 0.374 nan 8.250 nan 0.000 0.441 252 A N 0.695 123.698 122.820 0.304 0.000 1.884 252 A HA -0.211 4.109 4.320 0.001 0.000 0.219 252 A C 1.963 179.832 177.584 0.475 0.000 1.197 252 A CA 1.794 53.996 52.037 0.275 0.000 0.637 252 A CB -1.024 18.071 19.000 0.158 0.000 0.827 252 A HN 0.406 nan 8.150 nan 0.000 0.450 253 F N -0.390 119.822 119.950 0.437 0.000 2.451 253 F HA -0.029 4.498 4.527 0.001 0.000 0.299 253 F C 2.127 178.017 175.800 0.150 0.000 1.101 253 F CA 1.569 59.748 58.000 0.298 0.000 1.436 253 F CB 0.046 39.148 39.000 0.169 0.000 1.074 253 F HN 0.145 nan 8.300 nan 0.000 0.553 254 K N -1.277 119.317 120.400 0.324 0.000 2.444 254 K HA -0.048 4.272 4.320 0.001 0.000 0.193 254 K C 0.526 177.225 176.600 0.164 0.000 1.024 254 K CA -0.057 56.341 56.287 0.185 0.000 1.077 254 K CB -0.071 32.514 32.500 0.143 0.000 0.833 254 K HN 0.081 nan 8.250 nan 0.000 0.517 255 H N 1.176 120.348 119.070 0.171 0.000 2.764 255 H HA 0.025 4.582 4.556 0.001 0.000 0.341 255 H C -1.943 173.451 175.328 0.110 0.000 1.072 255 H CA -1.565 54.575 56.048 0.152 0.000 1.444 255 H CB 1.473 31.357 29.762 0.203 0.000 1.458 255 H HN -0.119 nan 8.280 nan 0.000 0.572 256 P HA -0.165 nan 4.420 nan 0.000 0.218 256 P C 1.405 178.826 177.300 0.203 0.000 1.146 256 P CA 1.454 64.606 63.100 0.087 0.000 0.820 256 P CB 0.260 31.953 31.700 -0.012 0.000 0.778 257 S N -0.560 115.411 115.700 0.452 0.000 2.402 257 S HA -0.180 4.290 4.470 0.001 0.000 0.233 257 S C 1.825 176.506 174.600 0.135 0.000 1.030 257 S CA 0.989 59.356 58.200 0.278 0.000 1.003 257 S CB -1.096 62.260 63.200 0.260 0.000 0.813 257 S HN 0.217 nan 8.310 nan 0.000 0.477 258 I N 0.913 121.489 120.570 0.010 0.000 3.001 258 I HA -0.074 4.096 4.170 0.001 0.000 0.268 258 I C 0.677 176.670 176.117 -0.206 0.000 1.267 258 I CA 0.500 61.584 61.300 -0.359 0.000 1.472 258 I CB -0.020 37.484 38.000 -0.828 0.000 1.089 258 I HN 0.065 nan 8.210 nan 0.000 0.468 259 R N 0.444 120.893 120.500 -0.084 0.000 3.977 259 R HA -0.201 4.140 4.340 0.001 0.000 0.428 259 R C -0.531 175.721 176.300 -0.079 0.000 1.079 259 R CA 0.787 56.852 56.100 -0.059 0.000 1.269 259 R CB -2.706 27.566 30.300 -0.046 0.000 1.856 259 R HN 0.442 nan 8.270 nan 0.000 0.551 260 N N 0.473 119.099 118.700 -0.122 0.000 2.240 260 N HA 0.362 5.102 4.740 0.001 0.000 0.302 260 N C -2.714 172.719 175.510 -0.129 0.000 1.106 260 N CA -1.537 51.438 53.050 -0.125 0.000 0.778 260 N CB 2.632 41.024 38.487 -0.157 0.000 1.431 260 N HN -0.228 nan 8.380 nan 0.000 0.479 261 P HA 0.228 nan 4.420 nan 0.000 0.266 261 P C -0.789 176.399 177.300 -0.187 0.000 1.586 261 P CA -0.166 62.854 63.100 -0.133 0.000 1.088 261 P CB 0.390 32.011 31.700 -0.131 0.000 1.584 262 V N 3.010 122.832 119.914 -0.154 0.000 2.384 262 V HA 0.327 4.447 4.120 0.001 0.000 0.287 262 V C 0.234 176.270 176.094 -0.096 0.000 1.020 262 V CA -0.239 61.960 62.300 -0.169 0.000 0.850 262 V CB 1.837 33.525 31.823 -0.226 0.000 0.987 262 V HN 0.307 nan 8.190 nan 0.000 0.436 263 S N 5.626 121.239 115.700 -0.145 0.000 2.498 263 S HA 0.548 5.019 4.470 0.001 0.000 0.324 263 S C -0.414 174.226 174.600 0.066 0.000 1.071 263 S CA -0.432 57.753 58.200 -0.025 0.000 1.113 263 S CB 0.982 64.153 63.200 -0.047 0.000 0.976 263 S HN 0.512 nan 8.310 nan 0.000 0.462 264 L N 4.335 125.600 121.223 0.070 0.000 2.410 264 L HA 0.368 4.708 4.340 0.001 0.000 0.273 264 L C -0.486 176.461 176.870 0.129 0.000 1.144 264 L CA 0.419 55.305 54.840 0.076 0.000 0.863 264 L CB 0.678 42.774 42.059 0.062 0.000 1.140 264 L HN 0.382 nan 8.230 nan 0.000 0.463 265 V N 4.837 124.833 119.914 0.136 0.000 2.638 265 V HA 0.346 4.467 4.120 0.001 0.000 0.306 265 V C -0.577 175.580 176.094 0.104 0.000 1.052 265 V CA -0.821 61.560 62.300 0.136 0.000 0.885 265 V CB 2.338 34.263 31.823 0.170 0.000 0.999 265 V HN 0.317 nan 8.190 nan 0.000 0.424 266 V N 4.569 124.533 119.914 0.082 0.000 2.353 266 V HA 0.189 4.310 4.120 0.001 0.000 0.264 266 V C 1.405 177.525 176.094 0.045 0.000 1.049 266 V CA 0.569 62.906 62.300 0.060 0.000 0.896 266 V CB 0.793 32.643 31.823 0.046 0.000 1.025 266 V HN 1.108 nan 8.190 nan 0.000 0.475 267 T N 2.368 116.954 114.554 0.053 0.000 3.031 267 T HA 0.217 4.567 4.350 0.001 0.000 0.254 267 T C 0.815 175.535 174.700 0.034 0.000 1.060 267 T CA 0.258 62.387 62.100 0.048 0.000 1.135 267 T CB 0.341 69.260 68.868 0.084 0.000 0.896 267 T HN 0.485 nan 8.240 nan 0.000 0.472 268 R N -0.189 120.324 120.500 0.022 0.000 2.651 268 R HA 0.696 5.037 4.340 0.001 0.000 0.278 268 R C -2.090 174.207 176.300 -0.005 0.000 1.010 268 R CA -0.733 55.370 56.100 0.005 0.000 0.896 268 R CB 2.429 32.730 30.300 0.002 0.000 1.211 268 R HN 0.219 nan 8.270 nan 0.000 0.456 269 L N 2.933 124.163 121.223 0.011 0.000 2.372 269 L HA 0.540 4.880 4.340 0.001 0.000 0.274 269 L C -1.465 175.433 176.870 0.047 0.000 0.988 269 L CA -0.774 54.083 54.840 0.027 0.000 0.833 269 L CB 1.911 43.983 42.059 0.021 0.000 1.236 269 L HN 0.344 nan 8.230 nan 0.000 0.410 270 V N 6.333 126.293 119.914 0.078 0.000 2.417 270 V HA 0.470 4.590 4.120 0.001 0.000 0.291 270 V C -0.009 176.156 176.094 0.119 0.000 1.024 270 V CA -0.360 62.010 62.300 0.116 0.000 0.861 270 V CB 1.867 33.803 31.823 0.189 0.000 0.985 270 V HN 0.557 nan 8.190 nan 0.000 0.436 271 I N 6.118 126.746 120.570 0.098 0.000 2.362 271 I HA 0.420 4.591 4.170 0.001 0.000 0.289 271 I C -0.183 175.983 176.117 0.081 0.000 0.994 271 I CA -0.273 61.075 61.300 0.079 0.000 1.158 271 I CB 1.561 39.597 38.000 0.059 0.000 1.315 271 I HN 0.413 nan 8.210 nan 0.000 0.451 279 P HA 0.455 nan 4.420 nan 0.000 0.279 279 P C -0.697 176.505 177.300 -0.163 0.000 1.252 279 P CA -0.502 62.394 63.100 -0.340 0.000 0.811 279 P CB 1.023 32.510 31.700 -0.355 0.000 1.035 280 Q N 0.373 120.132 119.800 -0.068 0.000 2.369 280 Q HA 0.286 4.627 4.340 0.001 0.000 0.247 280 Q C -0.691 175.280 176.000 -0.049 0.000 1.083 280 Q CA -0.310 55.466 55.803 -0.045 0.000 0.905 280 Q CB 0.411 29.141 28.738 -0.014 0.000 1.305 280 Q HN 0.167 nan 8.270 nan 0.000 0.465 281 V N 3.251 123.124 119.914 -0.068 0.000 2.270 281 V HA 0.423 4.543 4.120 0.001 0.000 0.263 281 V C 0.595 176.656 176.094 -0.054 0.000 1.066 281 V CA -0.446 61.810 62.300 -0.072 0.000 0.857 281 V CB 0.532 32.297 31.823 -0.098 0.000 1.099 281 V HN 0.786 nan 8.190 nan 0.000 0.476 282 G N 4.753 113.527 108.800 -0.043 0.000 2.601 282 G HA2 0.584 4.544 3.960 0.001 0.000 0.317 282 G HA3 0.584 4.544 3.960 0.001 0.000 0.317 282 G C -1.455 173.423 174.900 -0.037 0.000 1.246 282 G CA -1.188 43.892 45.100 -0.034 0.000 1.012 282 G HN 0.424 nan 8.290 nan 0.000 0.494 283 P HA -0.070 nan 4.420 nan 0.000 0.216 283 P C 1.141 178.423 177.300 -0.029 0.000 1.150 283 P CA 0.730 63.811 63.100 -0.031 0.000 0.837 283 P CB 0.088 31.773 31.700 -0.025 0.000 0.786 284 S N -0.832 114.854 115.700 -0.023 0.000 2.525 284 S HA 0.289 4.759 4.470 0.001 0.000 0.285 284 S C 1.488 176.074 174.600 -0.023 0.000 1.283 284 S CA -0.006 58.182 58.200 -0.020 0.000 1.072 284 S CB 0.189 63.381 63.200 -0.013 0.000 0.867 284 S HN 0.161 nan 8.310 nan 0.000 0.492 285 A N 5.954 128.760 122.820 -0.024 0.000 1.855 285 A HA 0.160 4.480 4.320 0.001 0.000 0.215 285 A C 2.419 179.991 177.584 -0.019 0.000 1.191 285 A CA 1.515 53.535 52.037 -0.029 0.000 0.613 285 A CB -1.466 17.517 19.000 -0.028 0.000 0.829 285 A HN 1.206 nan 8.150 nan 0.000 0.442 286 A N -0.916 121.896 122.820 -0.013 0.000 1.908 286 A HA -0.270 4.051 4.320 0.001 0.000 0.218 286 A C 2.183 179.770 177.584 0.005 0.000 1.181 286 A CA 1.984 54.018 52.037 -0.006 0.000 0.627 286 A CB -0.598 18.397 19.000 -0.008 0.000 0.818 286 A HN 0.660 nan 8.150 nan 0.000 0.445 287 Q N -1.208 118.594 119.800 0.002 0.000 2.172 287 Q HA -0.108 4.233 4.340 0.001 0.000 0.200 287 Q C 1.918 177.929 176.000 0.017 0.000 0.964 287 Q CA 1.711 57.519 55.803 0.009 0.000 0.855 287 Q CB -0.072 28.667 28.738 0.002 0.000 0.918 287 Q HN 0.680 nan 8.270 nan 0.000 0.444 288 T N 0.916 115.474 114.554 0.006 0.000 2.896 288 T HA -0.100 4.251 4.350 0.001 0.000 0.263 288 T C 1.633 176.366 174.700 0.053 0.000 1.050 288 T CA 0.781 62.885 62.100 0.006 0.000 1.140 288 T CB -0.133 68.711 68.868 -0.040 0.000 0.877 288 T HN 0.206 nan 8.240 nan 0.000 0.457 289 L N 1.226 122.477 121.223 0.048 0.000 2.083 289 L HA 0.034 4.375 4.340 0.001 0.000 0.209 289 L C 2.391 179.346 176.870 0.142 0.000 1.083 289 L CA 1.674 56.574 54.840 0.101 0.000 0.752 289 L CB -0.317 41.772 42.059 0.051 0.000 0.899 289 L HN 0.029 nan 8.230 nan 0.000 0.433 290 R N -1.324 119.230 120.500 0.090 0.000 2.090 290 R HA -0.068 4.273 4.340 0.001 0.000 0.228 290 R C 2.516 178.876 176.300 0.099 0.000 1.110 290 R CA 1.168 57.316 56.100 0.079 0.000 0.973 290 R CB -0.494 29.835 30.300 0.048 0.000 0.869 290 R HN 0.446 nan 8.270 nan 0.000 0.440 291 S N 0.266 116.030 115.700 0.107 0.000 2.402 291 S HA -0.138 4.333 4.470 0.001 0.000 0.229 291 S C 1.605 176.321 174.600 0.193 0.000 1.021 291 S CA 0.896 59.167 58.200 0.118 0.000 0.974 291 S CB -0.158 63.088 63.200 0.076 0.000 0.800 291 S HN 0.355 nan 8.310 nan 0.000 0.484 292 F N 1.339 121.325 119.950 0.060 0.000 2.293 292 F HA 0.087 4.614 4.527 0.001 0.000 0.297 292 F C 2.276 178.194 175.800 0.196 0.000 1.089 292 F CA 0.612 58.677 58.000 0.109 0.000 1.377 292 F CB -0.756 38.266 39.000 0.037 0.000 1.051 292 F HN 0.304 nan 8.300 nan 0.000 0.511 293 c N 0.522 119.149 118.600 0.044 0.000 2.453 293 c HA -0.019 4.551 4.570 0.001 0.000 0.277 293 c C 3.167 177.243 174.090 -0.022 0.000 1.262 293 c CA 1.130 57.431 56.329 -0.046 0.000 1.718 293 c CB -1.670 40.859 42.510 0.032 0.000 2.031 293 c HN 0.601 nan 8.230 nan 0.000 0.480 294 A N -0.725 122.124 122.820 0.048 0.000 1.948 294 A HA -0.294 4.027 4.320 0.001 0.000 0.220 294 A C 1.947 179.577 177.584 0.078 0.000 1.177 294 A CA 1.974 54.046 52.037 0.058 0.000 0.636 294 A CB -0.953 18.096 19.000 0.082 0.000 0.815 294 A HN 0.826 nan 8.150 nan 0.000 0.449 295 W N 0.366 121.613 121.300 -0.087 0.000 2.441 295 W HA -0.117 4.543 4.660 0.001 0.000 0.302 295 W C 2.376 178.821 176.519 -0.123 0.000 1.191 295 W CA 1.580 58.877 57.345 -0.079 0.000 1.327 295 W CB -0.140 29.298 29.460 -0.038 0.000 1.128 295 W HN 0.459 nan 8.180 nan 0.000 0.522 296 Q N 1.429 121.159 119.800 -0.118 0.000 2.152 296 Q HA -0.262 4.078 4.340 0.001 0.000 0.206 296 Q C 1.895 177.791 176.000 -0.173 0.000 0.985 296 Q CA 2.143 57.769 55.803 -0.295 0.000 0.863 296 Q CB -0.636 27.871 28.738 -0.386 0.000 0.904 296 Q HN 0.419 nan 8.270 nan 0.000 0.422 297 R N -0.402 120.007 120.500 -0.151 0.000 2.159 297 R HA -0.115 4.226 4.340 0.001 0.000 0.237 297 R C 2.395 178.583 176.300 -0.186 0.000 1.131 297 R CA 1.123 57.137 56.100 -0.144 0.000 0.982 297 R CB -0.599 29.636 30.300 -0.109 0.000 0.868 297 R HN 0.456 nan 8.270 nan 0.000 0.453 298 G N 0.666 109.312 108.800 -0.256 0.000 2.448 298 G HA2 -0.151 3.810 3.960 0.001 0.000 0.218 298 G HA3 -0.151 3.810 3.960 0.001 0.000 0.218 298 G C 1.308 176.058 174.900 -0.251 0.000 1.135 298 G CA 0.137 45.080 45.100 -0.261 0.000 0.784 298 G HN 0.159 nan 8.290 nan 0.000 0.543 299 L N 0.128 121.183 121.223 -0.280 0.000 2.554 299 L HA 0.159 4.500 4.340 0.001 0.000 0.226 299 L C 1.022 177.907 176.870 0.025 0.000 1.137 299 L CA -0.295 54.466 54.840 -0.131 0.000 0.863 299 L CB -0.205 41.758 42.059 -0.161 0.000 0.985 299 L HN 0.078 nan 8.230 nan 0.000 0.451 300 N N 0.102 118.727 118.700 -0.127 0.000 2.476 300 N HA 0.201 4.941 4.740 0.001 0.000 0.275 300 N C -0.166 175.196 175.510 -0.248 0.000 1.190 300 N CA 0.002 52.803 53.050 -0.414 0.000 0.977 300 N CB 1.229 39.260 38.487 -0.760 0.000 1.200 300 N HN -0.045 nan 8.380 nan 0.000 0.515 301 T N -1.945 112.473 114.554 -0.226 0.000 2.918 301 T HA 0.476 4.826 4.350 0.001 0.000 0.286 301 T C -1.759 172.981 174.700 0.067 0.000 1.026 301 T CA -1.513 60.569 62.100 -0.031 0.000 1.031 301 T CB 2.050 70.941 68.868 0.038 0.000 1.046 301 T HN 0.291 nan 8.240 nan 0.000 0.479 302 P HA -0.019 nan 4.420 nan 0.000 0.215 302 P C 0.223 177.526 177.300 0.005 0.000 1.153 302 P CA 1.101 64.209 63.100 0.013 0.000 0.853 302 P CB 0.228 31.919 31.700 -0.014 0.000 0.788 303 E N -0.726 119.452 120.200 -0.036 0.000 2.207 303 E HA 0.098 4.449 4.350 0.001 0.000 0.270 303 E C 0.302 176.678 176.600 -0.373 0.000 0.927 303 E CA -0.540 55.763 56.400 -0.161 0.000 0.799 303 E CB 1.112 30.750 29.700 -0.103 0.000 1.172 303 E HN -0.152 nan 8.360 nan 0.000 0.404 304 D N 0.940 120.967 120.400 -0.622 0.000 2.350 304 D HA -0.123 4.518 4.640 0.001 0.000 0.216 304 D C 1.755 177.898 176.300 -0.262 0.000 0.968 304 D CA 0.668 54.217 54.000 -0.751 0.000 0.894 304 D CB 0.142 40.635 40.800 -0.513 0.000 0.909 304 D HN 0.368 nan 8.370 nan 0.000 0.520 305 S N 0.073 115.668 115.700 -0.175 0.000 2.359 305 S HA -0.201 4.269 4.470 0.001 0.000 0.223 305 S C 0.144 174.717 174.600 -0.046 0.000 1.039 305 S CA 0.859 59.007 58.200 -0.088 0.000 1.042 305 S CB -0.360 62.797 63.200 -0.071 0.000 0.915 305 S HN 0.141 nan 8.310 nan 0.000 0.439 306 D N 2.984 123.369 120.400 -0.026 0.000 2.450 306 D HA 0.180 4.821 4.640 0.001 0.000 0.247 306 D C -1.574 174.748 176.300 0.036 0.000 1.162 306 D CA -0.994 53.012 54.000 0.011 0.000 0.879 306 D CB 0.617 41.433 40.800 0.026 0.000 1.163 306 D HN 0.202 nan 8.370 nan 0.000 0.472 307 P HA -0.191 nan 4.420 nan 0.000 0.218 307 P C 0.583 177.921 177.300 0.063 0.000 1.146 307 P CA 1.048 64.165 63.100 0.030 0.000 0.820 307 P CB 0.252 31.960 31.700 0.014 0.000 0.778 308 D N -2.994 117.448 120.400 0.071 0.000 2.323 308 D HA -0.058 4.583 4.640 0.001 0.000 0.209 308 D C 0.675 177.055 176.300 0.134 0.000 0.973 308 D CA 0.335 54.390 54.000 0.093 0.000 0.874 308 D CB -0.567 40.271 40.800 0.062 0.000 0.930 308 D HN 0.320 nan 8.370 nan 0.000 0.521 309 H N 0.073 119.145 119.070 0.003 0.000 2.928 309 H HA 0.108 4.664 4.556 0.001 0.000 0.338 309 H C -0.428 174.909 175.328 0.015 0.000 1.047 309 H CA 0.089 56.088 56.048 -0.082 0.000 1.435 309 H CB 0.084 29.780 29.762 -0.109 0.000 1.428 309 H HN -0.170 nan 8.280 nan 0.000 0.590 310 F N 1.914 121.675 119.950 -0.314 0.000 2.546 310 F HA 0.348 4.875 4.527 0.001 0.000 0.320 310 F C 0.098 175.823 175.800 -0.124 0.000 1.076 310 F CA -1.179 56.751 58.000 -0.117 0.000 0.928 310 F CB 1.334 40.279 39.000 -0.093 0.000 1.189 310 F HN 0.399 nan 8.300 nan 0.000 0.465 311 D N 0.157 120.684 120.400 0.211 0.000 2.333 311 D HA 0.093 4.733 4.640 0.001 0.000 0.208 311 D C 0.355 176.739 176.300 0.140 0.000 0.984 311 D CA 1.006 55.083 54.000 0.128 0.000 0.873 311 D CB 0.683 41.549 40.800 0.110 0.000 0.935 311 D HN 0.589 nan 8.370 nan 0.000 0.521 312 T N -0.780 113.933 114.554 0.265 0.000 2.840 312 T HA 0.616 4.966 4.350 0.001 0.000 0.317 312 T C -1.978 172.842 174.700 0.200 0.000 1.401 312 T CA -0.632 61.587 62.100 0.199 0.000 1.028 312 T CB 1.894 70.793 68.868 0.052 0.000 1.317 312 T HN -0.065 nan 8.240 nan 0.000 0.495 313 A N 2.990 125.893 122.820 0.139 0.000 2.374 313 A HA 0.856 5.177 4.320 0.001 0.000 0.305 313 A C -1.203 176.535 177.584 0.258 0.000 1.053 313 A CA -0.592 51.481 52.037 0.059 0.000 0.726 313 A CB 0.753 19.702 19.000 -0.084 0.000 1.229 313 A HN 0.748 nan 8.150 nan 0.000 0.431 314 I N 2.457 123.149 120.570 0.203 0.000 2.465 314 I HA 0.440 4.611 4.170 0.001 0.000 0.291 314 I C -0.859 175.218 176.117 -0.067 0.000 1.014 314 I CA -0.827 60.509 61.300 0.061 0.000 1.093 314 I CB 1.892 39.884 38.000 -0.013 0.000 1.267 314 I HN 0.589 nan 8.210 nan 0.000 0.431 315 L N 6.603 127.528 121.223 -0.496 0.000 2.317 315 L HA 0.619 4.959 4.340 0.001 0.000 0.281 315 L C -1.507 175.045 176.870 -0.530 0.000 1.024 315 L CA 0.127 54.590 54.840 -0.628 0.000 0.810 315 L CB 1.064 42.285 42.059 -1.395 0.000 1.240 315 L HN 0.294 nan 8.230 nan 0.000 0.427 316 F N 2.980 122.817 119.950 -0.189 0.000 2.458 316 F HA 0.673 5.200 4.527 0.001 0.000 0.336 316 F C 0.423 176.153 175.800 -0.116 0.000 1.114 316 F CA -0.352 57.578 58.000 -0.115 0.000 0.987 316 F CB 2.209 41.183 39.000 -0.043 0.000 1.130 316 F HN 0.498 nan 8.300 nan 0.000 0.458 317 T N 2.686 117.263 114.554 0.038 0.000 2.933 317 T HA 0.340 4.690 4.350 0.001 0.000 0.305 317 T C 0.630 175.306 174.700 -0.040 0.000 1.092 317 T CA -0.744 61.343 62.100 -0.022 0.000 1.008 317 T CB 1.183 69.994 68.868 -0.094 0.000 1.102 317 T HN 0.531 nan 8.240 nan 0.000 0.469 318 R N 1.617 122.076 120.500 -0.069 0.000 2.276 318 R HA 0.085 4.426 4.340 0.001 0.000 0.203 318 R C 0.761 176.985 176.300 -0.126 0.000 1.017 318 R CA 0.114 56.124 56.100 -0.151 0.000 1.010 318 R CB -0.689 29.478 30.300 -0.222 0.000 0.900 318 R HN 0.622 nan 8.270 nan 0.000 0.469 319 Q N 2.240 121.986 119.800 -0.091 0.000 2.283 319 Q HA -0.102 4.239 4.340 0.001 0.000 0.301 319 Q C -0.579 175.372 176.000 -0.082 0.000 1.063 319 Q CA 0.406 56.162 55.803 -0.079 0.000 0.952 319 Q CB 0.330 29.024 28.738 -0.073 0.000 1.166 319 Q HN -0.072 nan 8.270 nan 0.000 0.381 320 D N 4.330 124.686 120.400 -0.073 0.000 2.346 320 D HA 0.092 4.733 4.640 0.001 0.000 0.260 320 D C -0.713 175.553 176.300 -0.056 0.000 1.252 320 D CA 0.052 54.012 54.000 -0.066 0.000 0.895 320 D CB 0.214 40.981 40.800 -0.056 0.000 1.097 320 D HN 0.558 nan 8.370 nan 0.000 0.489 321 L N 3.333 124.521 121.223 -0.058 0.000 2.350 321 L HA 0.360 4.701 4.340 0.001 0.000 0.275 321 L C 0.021 176.867 176.870 -0.039 0.000 1.099 321 L CA -0.696 54.114 54.840 -0.051 0.000 0.808 321 L CB 1.253 43.278 42.059 -0.058 0.000 1.149 321 L HN 0.405 nan 8.230 nan 0.000 0.442 322 C N 1.319 120.600 119.300 -0.032 0.000 2.802 322 C HA 0.788 5.248 4.460 0.001 0.000 0.307 322 C C 0.804 175.783 174.990 -0.019 0.000 1.222 322 C CA -0.781 58.222 59.018 -0.024 0.000 1.580 322 C CB 1.196 28.924 27.740 -0.021 0.000 2.119 322 C HN 0.958 nan 8.230 nan 0.000 0.479 323 G N 0.426 109.217 108.800 -0.014 0.000 2.641 323 G HA2 0.473 4.433 3.960 0.001 0.000 0.239 323 G HA3 0.473 4.433 3.960 0.001 0.000 0.239 323 G C 0.799 175.693 174.900 -0.009 0.000 1.402 323 G CA -0.101 44.993 45.100 -0.010 0.000 1.046 323 G HN 0.623 nan 8.290 nan 0.000 0.565 324 V N 0.087 119.997 119.914 -0.006 0.000 2.591 324 V HA -0.042 4.078 4.120 0.001 0.000 0.249 324 V C 2.638 178.730 176.094 -0.004 0.000 1.053 324 V CA 2.175 64.472 62.300 -0.005 0.000 1.068 324 V CB -0.091 31.729 31.823 -0.004 0.000 0.689 324 V HN 0.535 nan 8.190 nan 0.000 0.462 325 S N -1.575 114.123 115.700 -0.004 0.000 2.444 325 S HA 0.094 4.565 4.470 0.001 0.000 0.223 325 S C 1.018 175.616 174.600 -0.004 0.000 1.054 325 S CA 0.799 58.998 58.200 -0.003 0.000 0.947 325 S CB 0.321 63.521 63.200 -0.001 0.000 0.850 325 S HN 0.555 nan 8.310 nan 0.000 0.527 326 T N -0.649 113.902 114.554 -0.005 0.000 2.907 326 T HA 0.357 4.707 4.350 0.001 0.000 0.290 326 T C -0.262 174.432 174.700 -0.011 0.000 1.066 326 T CA -0.614 61.482 62.100 -0.007 0.000 1.012 326 T CB 1.459 70.323 68.868 -0.006 0.000 1.184 326 T HN 0.224 nan 8.240 nan 0.000 0.522 327 C N 1.748 121.040 119.300 -0.013 0.000 2.780 327 C HA 0.281 4.741 4.460 0.001 0.000 0.287 327 C C 1.420 176.397 174.990 -0.022 0.000 1.288 327 C CA -0.496 58.511 59.018 -0.019 0.000 1.713 327 C CB -1.344 26.384 27.740 -0.021 0.000 1.955 327 C HN 0.803 nan 8.230 nan 0.000 0.613 328 D N 1.166 121.555 120.400 -0.018 0.000 2.378 328 D HA -0.032 4.609 4.640 0.001 0.000 0.227 328 D C 0.955 177.240 176.300 -0.025 0.000 1.012 328 D CA 0.715 54.702 54.000 -0.021 0.000 0.905 328 D CB -0.204 40.586 40.800 -0.016 0.000 0.895 328 D HN 0.387 nan 8.370 nan 0.000 0.532 329 T N 0.605 115.146 114.554 -0.022 0.000 2.908 329 T HA 0.058 4.409 4.350 0.001 0.000 0.301 329 T C 1.499 176.180 174.700 -0.031 0.000 1.019 329 T CA 0.200 62.288 62.100 -0.021 0.000 1.152 329 T CB 1.024 69.881 68.868 -0.019 0.000 0.966 329 T HN 0.060 nan 8.240 nan 0.000 0.540 330 L N 1.755 122.960 121.223 -0.029 0.000 2.672 330 L HA 0.402 4.743 4.340 0.001 0.000 0.236 330 L C 1.187 178.036 176.870 -0.035 0.000 1.092 330 L CA -0.089 54.729 54.840 -0.037 0.000 0.887 330 L CB 0.415 42.450 42.059 -0.039 0.000 1.168 330 L HN 0.849 nan 8.230 nan 0.000 0.502 331 G N -0.163 108.627 108.800 -0.017 0.000 2.466 331 G HA2 0.475 4.435 3.960 0.001 0.000 0.291 331 G HA3 0.475 4.435 3.960 0.001 0.000 0.291 331 G C -1.892 173.014 174.900 0.010 0.000 1.460 331 G CA -0.406 44.682 45.100 -0.020 0.000 0.791 331 G HN -0.178 nan 8.290 nan 0.000 0.505 332 M N 0.009 119.605 119.600 -0.007 0.000 2.520 332 M HA 0.737 5.218 4.480 0.001 0.000 0.283 332 M C -1.661 174.638 176.300 -0.002 0.000 1.237 332 M CA -0.745 54.553 55.300 -0.005 0.000 0.885 332 M CB 2.319 34.904 32.600 -0.026 0.000 1.727 332 M HN 1.743 nan 8.290 nan 0.000 0.468 333 A N 2.528 125.332 122.820 -0.027 0.000 2.547 333 A HA 0.542 4.863 4.320 0.001 0.000 0.298 333 A C -1.797 175.736 177.584 -0.085 0.000 1.062 333 A CA -0.772 51.257 52.037 -0.014 0.000 0.748 333 A CB 1.196 20.228 19.000 0.053 0.000 1.288 333 A HN 0.743 nan 8.150 nan 0.000 0.396 334 D N 0.717 121.087 120.400 -0.051 0.000 2.400 334 D HA 0.345 4.986 4.640 0.001 0.000 0.238 334 D C 0.196 176.450 176.300 -0.076 0.000 1.157 334 D CA 0.479 54.436 54.000 -0.071 0.000 0.889 334 D CB 1.104 41.886 40.800 -0.031 0.000 1.199 334 D HN 0.248 nan 8.370 nan 0.000 0.436 335 V N 1.235 121.089 119.914 -0.100 0.000 2.406 335 V HA 0.507 4.628 4.120 0.001 0.000 0.272 335 V C 1.001 177.026 176.094 -0.115 0.000 1.043 335 V CA -0.035 62.204 62.300 -0.101 0.000 0.915 335 V CB 0.772 32.524 31.823 -0.119 0.000 0.988 335 V HN 0.818 nan 8.190 nan 0.000 0.466 336 G N 3.937 112.627 108.800 -0.185 0.000 2.401 336 G HA2 -0.177 3.783 3.960 0.001 0.000 0.283 336 G HA3 -0.177 3.783 3.960 0.001 0.000 0.283 336 G C 0.289 175.224 174.900 0.057 0.000 1.117 336 G CA 0.274 45.203 45.100 -0.286 0.000 1.051 336 G HN 1.242 nan 8.290 nan 0.000 0.510 337 T N -3.699 110.894 114.554 0.066 0.000 3.144 337 T HA 0.346 4.696 4.350 0.001 0.000 0.290 337 T C 1.935 176.678 174.700 0.071 0.000 0.966 337 T CA 1.029 63.178 62.100 0.083 0.000 0.907 337 T CB 0.887 69.771 68.868 0.026 0.000 1.152 337 T HN 0.957 nan 8.240 nan 0.000 0.532 338 V N 1.214 121.167 119.914 0.066 0.000 2.370 338 V HA -0.171 3.949 4.120 0.001 0.000 0.252 338 V C 1.883 177.946 176.094 -0.050 0.000 1.068 338 V CA 1.966 64.212 62.300 -0.089 0.000 1.061 338 V CB -0.540 31.099 31.823 -0.307 0.000 0.656 338 V HN 0.816 nan 8.190 nan 0.000 0.455 339 c N 0.063 118.653 118.600 -0.016 0.000 2.881 339 c HA 0.315 4.885 4.570 0.001 0.000 0.290 339 c C 0.543 174.653 174.090 0.032 0.000 1.362 339 c CA -0.666 55.613 56.329 -0.082 0.000 1.757 339 c CB -0.987 41.305 42.510 -0.364 0.000 2.265 339 c HN 0.588 nan 8.230 nan 0.000 0.600 340 D N 1.869 122.305 120.400 0.060 0.000 2.467 340 D HA 0.190 4.830 4.640 0.001 0.000 0.220 340 D C -1.231 175.083 176.300 0.025 0.000 1.103 340 D CA -2.035 52.003 54.000 0.063 0.000 0.886 340 D CB 1.180 42.026 40.800 0.075 0.000 1.025 340 D HN 0.131 nan 8.370 nan 0.000 0.514 341 P HA -0.131 nan 4.420 nan 0.000 0.223 341 P C 0.858 178.127 177.300 -0.051 0.000 1.144 341 P CA 0.633 63.697 63.100 -0.060 0.000 0.783 341 P CB 0.332 31.971 31.700 -0.101 0.000 0.771 342 A N 0.057 122.865 122.820 -0.019 0.000 1.975 342 A HA 0.007 4.327 4.320 0.001 0.000 0.215 342 A C 2.237 179.824 177.584 0.005 0.000 1.170 342 A CA 0.742 52.771 52.037 -0.013 0.000 0.656 342 A CB -0.436 18.562 19.000 -0.003 0.000 0.821 342 A HN 0.092 nan 8.150 nan 0.000 0.449 343 R N -0.955 119.556 120.500 0.018 0.000 2.404 343 R HA 0.169 4.509 4.340 0.001 0.000 0.237 343 R C 0.559 176.879 176.300 0.034 0.000 0.907 343 R CA 0.338 56.454 56.100 0.027 0.000 1.063 343 R CB 0.279 30.596 30.300 0.029 0.000 1.134 343 R HN 0.286 nan 8.270 nan 0.000 0.529 344 S N 1.436 117.157 115.700 0.035 0.000 4.120 344 S HA 0.138 4.609 4.470 0.001 0.000 0.215 344 S C -0.294 174.351 174.600 0.075 0.000 1.347 344 S CA -0.470 57.752 58.200 0.038 0.000 0.889 344 S CB -0.728 62.488 63.200 0.026 0.000 1.585 344 S HN 0.258 nan 8.310 nan 0.000 0.447 345 c N 1.851 120.505 118.600 0.091 0.000 2.889 345 c HA 1.017 5.588 4.570 0.001 0.000 0.307 345 c C 0.072 174.255 174.090 0.156 0.000 1.251 345 c CA -1.112 55.322 56.329 0.174 0.000 1.593 345 c CB 0.790 43.436 42.510 0.227 0.000 2.104 345 c HN 0.752 nan 8.230 nan 0.000 0.476 346 A N 0.947 123.877 122.820 0.184 0.000 2.572 346 A HA 0.947 5.267 4.320 0.001 0.000 0.295 346 A C -1.092 176.444 177.584 -0.079 0.000 1.072 346 A CA -0.558 51.513 52.037 0.056 0.000 0.691 346 A CB 1.053 20.070 19.000 0.027 0.000 1.291 346 A HN 1.330 nan 8.150 nan 0.000 0.404 347 I N -1.256 119.224 120.570 -0.150 0.000 2.689 347 I HA 0.900 5.071 4.170 0.001 0.000 0.299 347 I C -1.175 174.776 176.117 -0.277 0.000 1.059 347 I CA -1.185 59.933 61.300 -0.303 0.000 1.055 347 I CB 2.154 39.992 38.000 -0.269 0.000 1.243 347 I HN 0.271 nan 8.210 nan 0.000 0.425 348 V N 3.577 123.251 119.914 -0.399 0.000 2.686 348 V HA 0.351 4.471 4.120 0.001 0.000 0.306 348 V C -0.326 175.646 176.094 -0.204 0.000 1.065 348 V CA -0.526 61.576 62.300 -0.331 0.000 0.894 348 V CB 1.790 33.263 31.823 -0.584 0.000 1.004 348 V HN 0.906 nan 8.190 nan 0.000 0.424 349 E N 2.908 123.046 120.200 -0.103 0.000 2.259 349 E HA 0.190 4.541 4.350 0.001 0.000 0.281 349 E C -0.841 175.758 176.600 -0.003 0.000 1.037 349 E CA -0.523 55.841 56.400 -0.061 0.000 0.854 349 E CB 0.968 30.625 29.700 -0.072 0.000 1.051 349 E HN 0.740 nan 8.360 nan 0.000 0.409 350 D N 4.258 124.678 120.400 0.034 0.000 2.365 350 D HA 0.003 4.643 4.640 0.001 0.000 0.237 350 D C -0.507 175.738 176.300 -0.092 0.000 1.190 350 D CA -0.469 53.572 54.000 0.068 0.000 0.867 350 D CB 0.700 41.594 40.800 0.156 0.000 1.050 350 D HN 0.437 nan 8.370 nan 0.000 0.491 351 D N 3.048 123.393 120.400 -0.092 0.000 2.615 351 D HA 0.361 5.001 4.640 0.001 0.000 0.236 351 D C 0.860 177.053 176.300 -0.179 0.000 1.233 351 D CA -0.393 53.498 54.000 -0.181 0.000 0.829 351 D CB -0.146 40.557 40.800 -0.163 0.000 1.024 351 D HN 0.543 nan 8.370 nan 0.000 0.490 352 G N 0.070 108.810 108.800 -0.100 0.000 2.549 352 G HA2 -0.226 3.734 3.960 0.001 0.000 0.404 352 G HA3 -0.226 3.734 3.960 0.001 0.000 0.404 352 G C 0.483 175.392 174.900 0.016 0.000 1.292 352 G CA -0.356 44.727 45.100 -0.029 0.000 0.935 352 G HN 0.216 nan 8.290 nan 0.000 0.512 353 L N 1.164 122.369 121.223 -0.030 0.000 2.189 353 L HA -0.208 4.132 4.340 0.001 0.000 0.214 353 L C 3.262 179.939 176.870 -0.322 0.000 1.097 353 L CA 2.408 57.145 54.840 -0.173 0.000 0.764 353 L CB -0.380 41.587 42.059 -0.154 0.000 0.900 353 L HN 0.802 nan 8.230 nan 0.000 0.436 354 Q N -0.114 119.537 119.800 -0.249 0.000 2.364 354 Q HA -0.174 4.166 4.340 0.001 0.000 0.209 354 Q C 1.967 177.810 176.000 -0.262 0.000 0.977 354 Q CA 1.704 57.312 55.803 -0.324 0.000 0.885 354 Q CB -0.781 27.952 28.738 -0.009 0.000 0.941 354 Q HN 0.634 nan 8.270 nan 0.000 0.464 355 S N 0.524 116.144 115.700 -0.132 0.000 2.469 355 S HA 0.025 4.495 4.470 0.001 0.000 0.238 355 S C 2.041 176.668 174.600 0.044 0.000 0.998 355 S CA 0.764 58.975 58.200 0.019 0.000 0.957 355 S CB -0.327 62.962 63.200 0.148 0.000 0.764 355 S HN 0.523 nan 8.310 nan 0.000 0.514 356 A N 1.558 124.270 122.820 -0.180 0.000 1.902 356 A HA 0.079 4.400 4.320 0.001 0.000 0.217 356 A C 1.807 179.435 177.584 0.073 0.000 1.181 356 A CA 1.429 53.395 52.037 -0.118 0.000 0.623 356 A CB -0.921 17.880 19.000 -0.331 0.000 0.818 356 A HN 0.546 nan 8.150 nan 0.000 0.443 357 F N 0.722 120.715 119.950 0.073 0.000 2.206 357 F HA -0.049 4.479 4.527 0.001 0.000 0.298 357 F C 2.669 178.511 175.800 0.071 0.000 1.090 357 F CA 1.220 59.246 58.000 0.042 0.000 1.323 357 F CB -1.634 37.362 39.000 -0.006 0.000 1.028 357 F HN 0.125 nan 8.300 nan 0.000 0.492 358 T N 0.399 115.083 114.554 0.217 0.000 2.708 358 T HA -0.184 4.167 4.350 0.001 0.000 0.266 358 T C 2.372 177.195 174.700 0.205 0.000 1.037 358 T CA 1.553 63.746 62.100 0.156 0.000 1.146 358 T CB -0.785 68.129 68.868 0.075 0.000 0.865 358 T HN 0.269 nan 8.240 nan 0.000 0.435 359 A N 1.596 124.532 122.820 0.193 0.000 1.902 359 A HA 0.125 4.445 4.320 0.001 0.000 0.217 359 A C 2.681 180.456 177.584 0.320 0.000 1.181 359 A CA 1.920 54.075 52.037 0.198 0.000 0.623 359 A CB -1.191 17.965 19.000 0.259 0.000 0.818 359 A HN 0.523 nan 8.150 nan 0.000 0.443 360 A N -1.083 121.967 122.820 0.383 0.000 1.933 360 A HA -0.192 4.128 4.320 0.001 0.000 0.218 360 A C 1.994 179.850 177.584 0.453 0.000 1.175 360 A CA 2.129 54.474 52.037 0.513 0.000 0.628 360 A CB -0.869 18.344 19.000 0.356 0.000 0.814 360 A HN 0.794 nan 8.150 nan 0.000 0.444 361 H N -0.643 118.556 119.070 0.214 0.000 2.321 361 H HA -0.117 4.440 4.556 0.001 0.000 0.300 361 H C 2.246 177.683 175.328 0.182 0.000 1.087 361 H CA 2.059 58.190 56.048 0.138 0.000 1.319 361 H CB 0.058 29.876 29.762 0.094 0.000 1.379 361 H HN 0.376 nan 8.280 nan 0.000 0.501 362 Q N 0.358 120.351 119.800 0.321 0.000 2.046 362 Q HA -0.105 4.236 4.340 0.001 0.000 0.200 362 Q C 2.708 178.851 176.000 0.239 0.000 0.975 362 Q CA 1.251 57.222 55.803 0.280 0.000 0.836 362 Q CB -0.417 28.436 28.738 0.191 0.000 0.896 362 Q HN 0.524 nan 8.270 nan 0.000 0.428 363 L N 0.086 121.491 121.223 0.303 0.000 2.127 363 L HA -0.142 4.199 4.340 0.001 0.000 0.211 363 L C 2.392 179.570 176.870 0.512 0.000 1.089 363 L CA 1.175 56.226 54.840 0.351 0.000 0.757 363 L CB -1.025 41.260 42.059 0.378 0.000 0.899 363 L HN 0.273 nan 8.230 nan 0.000 0.434 364 G N -0.785 108.324 108.800 0.515 0.000 2.491 364 G HA2 -0.301 3.659 3.960 0.001 0.000 0.218 364 G HA3 -0.301 3.659 3.960 0.001 0.000 0.218 364 G C 1.391 176.326 174.900 0.058 0.000 1.180 364 G CA 0.849 46.124 45.100 0.291 0.000 0.774 364 G HN 0.365 nan 8.290 nan 0.000 0.562 365 H N 0.157 119.228 119.070 0.002 0.000 2.352 365 H HA -0.066 4.490 4.556 0.001 0.000 0.299 365 H C 2.909 178.177 175.328 -0.099 0.000 1.097 365 H CA 1.375 57.366 56.048 -0.096 0.000 1.311 365 H CB -0.645 29.052 29.762 -0.108 0.000 1.377 365 H HN 0.199 nan 8.280 nan 0.000 0.504 366 V N 0.584 120.541 119.914 0.071 0.000 2.332 366 V HA -0.244 3.876 4.120 0.001 0.000 0.248 366 V C 1.753 177.711 176.094 -0.227 0.000 1.055 366 V CA 1.478 63.729 62.300 -0.081 0.000 1.038 366 V CB -0.764 30.988 31.823 -0.119 0.000 0.651 366 V HN 0.206 nan 8.190 nan 0.000 0.450 367 F N 0.409 120.319 119.950 -0.066 0.000 2.697 367 F HA 0.200 4.727 4.527 0.001 0.000 0.297 367 F C 1.340 176.804 175.800 -0.560 0.000 1.203 367 F CA 0.463 58.353 58.000 -0.182 0.000 1.421 367 F CB -0.652 38.369 39.000 0.035 0.000 1.033 367 F HN 0.265 nan 8.300 nan 0.000 0.512 368 N N 0.131 118.545 118.700 -0.476 0.000 2.850 368 N HA -0.229 4.511 4.740 0.001 0.000 0.249 368 N C -0.174 175.219 175.510 -0.195 0.000 1.060 368 N CA 0.492 53.246 53.050 -0.493 0.000 0.825 368 N CB -1.138 36.729 38.487 -1.034 0.000 1.132 368 N HN 0.245 nan 8.380 nan 0.000 0.564 369 M N 0.521 120.021 119.600 -0.166 0.000 2.241 369 M HA 0.302 4.782 4.480 0.001 0.000 0.335 369 M C 0.751 176.844 176.300 -0.346 0.000 1.122 369 M CA 0.009 55.151 55.300 -0.263 0.000 1.164 369 M CB 0.739 33.237 32.600 -0.169 0.000 1.459 369 M HN 0.058 nan 8.290 nan 0.000 0.461 370 L N -0.035 120.868 121.223 -0.533 0.000 2.421 370 L HA 0.474 4.815 4.340 0.001 0.000 0.267 370 L C -0.082 176.681 176.870 -0.178 0.000 1.036 370 L CA -1.018 53.608 54.840 -0.357 0.000 0.829 370 L CB 0.808 42.587 42.059 -0.465 0.000 1.437 370 L HN 0.582 nan 8.230 nan 0.000 0.488 371 H N -0.408 118.627 119.070 -0.059 0.000 2.562 371 H HA 0.025 4.581 4.556 0.001 0.000 0.352 371 H C -0.312 174.994 175.328 -0.036 0.000 1.125 371 H CA -0.686 55.357 56.048 -0.009 0.000 1.379 371 H CB 1.264 31.069 29.762 0.072 0.000 1.464 371 H HN 0.489 nan 8.280 nan 0.000 0.563 372 D N 1.075 121.548 120.400 0.121 0.000 2.378 372 D HA -0.108 4.533 4.640 0.001 0.000 0.227 372 D C 0.776 177.108 176.300 0.053 0.000 1.012 372 D CA 0.644 54.680 54.000 0.059 0.000 0.905 372 D CB 0.046 40.882 40.800 0.060 0.000 0.895 372 D HN 0.579 nan 8.370 nan 0.000 0.532 373 N N -0.626 118.112 118.700 0.064 0.000 2.235 373 N HA -0.057 4.684 4.740 0.001 0.000 0.231 373 N C 0.098 175.640 175.510 0.054 0.000 1.177 373 N CA -0.258 52.820 53.050 0.047 0.000 0.874 373 N CB 0.087 38.590 38.487 0.027 0.000 1.097 373 N HN -0.131 nan 8.380 nan 0.000 0.518 374 S N 0.079 115.814 115.700 0.059 0.000 2.686 374 S HA 0.358 4.828 4.470 0.001 0.000 0.270 374 S C 1.139 175.763 174.600 0.039 0.000 1.194 374 S CA -0.616 57.610 58.200 0.044 0.000 0.990 374 S CB 1.716 64.929 63.200 0.022 0.000 1.029 374 S HN 0.045 nan 8.310 nan 0.000 0.560 375 K N 0.896 121.320 120.400 0.039 0.000 1.987 375 K HA -0.090 4.230 4.320 0.001 0.000 0.216 375 K C -0.729 175.912 176.600 0.068 0.000 1.051 375 K CA 1.974 58.290 56.287 0.049 0.000 0.942 375 K CB -1.556 30.973 32.500 0.048 0.000 0.722 375 K HN 0.514 nan 8.250 nan 0.000 0.444 376 P HA -0.056 nan 4.420 nan 0.000 0.219 376 P C 1.012 178.402 177.300 0.149 0.000 1.150 376 P CA 0.950 64.146 63.100 0.160 0.000 0.814 376 P CB 0.054 31.946 31.700 0.320 0.000 0.787 377 c N -1.094 117.570 118.600 0.106 0.000 2.440 377 c HA -0.049 4.521 4.570 0.001 0.000 0.278 377 c C 2.620 176.749 174.090 0.065 0.000 1.295 377 c CA 0.383 56.763 56.329 0.085 0.000 1.738 377 c CB -1.629 40.905 42.510 0.039 0.000 1.987 377 c HN 0.191 nan 8.230 nan 0.000 0.492 378 I N 0.650 121.252 120.570 0.055 0.000 2.264 378 I HA -0.217 3.954 4.170 0.001 0.000 0.248 378 I C 2.690 178.832 176.117 0.042 0.000 1.111 378 I CA 1.763 63.089 61.300 0.043 0.000 1.382 378 I CB -0.244 37.778 38.000 0.037 0.000 1.060 378 I HN 0.344 nan 8.210 nan 0.000 0.418 379 S N 0.568 116.298 115.700 0.049 0.000 2.382 379 S HA -0.110 4.360 4.470 0.001 0.000 0.228 379 S C 1.858 176.482 174.600 0.040 0.000 1.027 379 S CA 1.310 59.536 58.200 0.043 0.000 0.991 379 S CB -0.141 63.087 63.200 0.047 0.000 0.823 379 S HN 0.410 nan 8.310 nan 0.000 0.469 380 L N 0.879 122.133 121.223 0.051 0.000 2.554 380 L HA 0.273 4.613 4.340 0.001 0.000 0.225 380 L C 0.674 177.561 176.870 0.030 0.000 1.104 380 L CA -0.248 54.618 54.840 0.044 0.000 0.866 380 L CB -0.116 41.983 42.059 0.066 0.000 1.047 380 L HN 0.200 nan 8.230 nan 0.000 0.468 388 R N 1.530 121.863 120.500 -0.279 0.000 2.629 388 R HA 0.400 4.740 4.340 0.001 0.000 0.408 388 R C -0.312 175.576 176.300 -0.687 0.000 1.057 388 R CA -0.540 55.281 56.100 -0.465 0.000 1.119 388 R CB 0.220 30.231 30.300 -0.482 0.000 1.403 388 R HN 0.493 nan 8.270 nan 0.000 0.576 389 H N -0.631 118.310 119.070 -0.215 0.000 2.824 389 H HA 0.230 4.786 4.556 0.001 0.000 0.345 389 H C 1.308 176.456 175.328 -0.299 0.000 1.252 389 H CA -0.939 54.950 56.048 -0.265 0.000 1.246 389 H CB 2.005 31.660 29.762 -0.180 0.000 1.908 389 H HN -0.201 nan 8.280 nan 0.000 0.601 390 V N 0.673 120.410 119.914 -0.296 0.000 2.343 390 V HA -0.191 3.929 4.120 0.001 0.000 0.247 390 V C 1.785 177.852 176.094 -0.045 0.000 1.051 390 V CA 1.515 63.582 62.300 -0.390 0.000 1.036 390 V CB -0.302 30.900 31.823 -1.035 0.000 0.654 390 V HN 0.555 nan 8.190 nan 0.000 0.451 391 M N 0.356 119.950 119.600 -0.010 0.000 2.719 391 M HA 0.354 4.834 4.480 0.001 0.000 0.247 391 M C 0.587 176.973 176.300 0.143 0.000 1.287 391 M CA -0.565 54.791 55.300 0.094 0.000 1.004 391 M CB -1.163 31.431 32.600 -0.011 0.000 1.514 391 M HN 0.284 nan 8.290 nan 0.000 0.462 392 A N 2.245 125.092 122.820 0.045 0.000 2.445 392 A HA 0.335 4.655 4.320 0.001 0.000 0.242 392 A C -1.044 176.385 177.584 -0.259 0.000 1.075 392 A CA -0.789 51.200 52.037 -0.081 0.000 0.777 392 A CB -0.184 18.750 19.000 -0.110 0.000 1.013 392 A HN 0.289 nan 8.150 nan 0.000 0.493 393 P HA 0.011 nan 4.420 nan 0.000 0.237 393 P C 0.046 177.118 177.300 -0.379 0.000 1.178 393 P CA 1.253 63.925 63.100 -0.714 0.000 0.766 393 P CB -0.473 31.009 31.700 -0.364 0.000 0.876 394 V N -5.060 114.694 119.914 -0.265 0.000 3.114 394 V HA 0.506 4.626 4.120 0.001 0.000 0.308 394 V C -0.002 175.988 176.094 -0.173 0.000 1.168 394 V CA -1.884 60.304 62.300 -0.186 0.000 1.015 394 V CB 1.611 33.363 31.823 -0.119 0.000 1.050 394 V HN -0.242 nan 8.190 nan 0.000 0.433 395 M N 3.280 122.801 119.600 -0.132 0.000 2.921 395 M HA 0.522 5.002 4.480 0.001 0.000 0.319 395 M C 0.127 176.387 176.300 -0.067 0.000 1.710 395 M CA 0.514 55.760 55.300 -0.089 0.000 1.471 395 M CB -1.327 31.250 32.600 -0.039 0.000 1.832 395 M HN 1.203 nan 8.290 nan 0.000 0.467 396 A N 3.556 126.317 122.820 -0.098 0.000 2.320 396 A HA 0.518 4.839 4.320 0.001 0.000 0.334 396 A C -0.992 176.536 177.584 -0.093 0.000 1.147 396 A CA -0.754 51.227 52.037 -0.092 0.000 0.820 396 A CB 0.357 19.277 19.000 -0.132 0.000 1.218 396 A HN 0.796 nan 8.150 nan 0.000 0.482 397 H N 1.069 120.055 119.070 -0.140 0.000 2.955 397 H HA 0.441 4.997 4.556 0.001 0.000 0.290 397 H C -0.823 174.374 175.328 -0.219 0.000 1.047 397 H CA 0.224 56.176 56.048 -0.160 0.000 1.484 397 H CB 0.225 29.922 29.762 -0.109 0.000 1.501 397 H HN 0.251 nan 8.280 nan 0.000 0.521 398 V N 5.456 124.956 119.914 -0.689 0.000 2.435 398 V HA 0.066 4.187 4.120 0.001 0.000 0.290 398 V C 0.155 175.829 176.094 -0.699 0.000 1.030 398 V CA -1.013 60.888 62.300 -0.666 0.000 0.881 398 V CB 1.448 32.949 31.823 -0.537 0.000 0.983 398 V HN 0.872 nan 8.190 nan 0.000 0.445 399 D N 7.416 127.467 120.400 -0.583 0.000 2.389 399 D HA 0.078 4.718 4.640 0.001 0.000 0.263 399 D C -1.070 175.056 176.300 -0.289 0.000 1.255 399 D CA -1.468 52.303 54.000 -0.382 0.000 0.914 399 D CB 1.371 41.990 40.800 -0.303 0.000 1.116 399 D HN 0.267 nan 8.370 nan 0.000 0.502 400 P HA -0.145 nan 4.420 nan 0.000 0.223 400 P C 0.654 177.912 177.300 -0.070 0.000 1.151 400 P CA 0.915 63.935 63.100 -0.134 0.000 0.787 400 P CB 0.067 31.741 31.700 -0.042 0.000 0.788 401 E N 0.213 120.393 120.200 -0.032 0.000 2.479 401 E HA 0.019 4.369 4.350 0.001 0.000 0.193 401 E C 0.648 177.255 176.600 0.013 0.000 1.049 401 E CA -0.003 56.457 56.400 0.100 0.000 0.870 401 E CB 0.002 29.753 29.700 0.085 0.000 0.944 401 E HN 0.181 nan 8.360 nan 0.000 0.492 402 E N 1.023 121.109 120.200 -0.190 0.000 3.079 402 E HA 0.105 4.456 4.350 0.001 0.000 0.329 402 E C -2.208 174.263 176.600 -0.215 0.000 1.166 402 E CA -1.398 54.885 56.400 -0.194 0.000 0.876 402 E CB 1.094 30.801 29.700 0.013 0.000 1.479 402 E HN 0.013 nan 8.360 nan 0.000 0.384 403 P HA -0.101 nan 4.420 nan 0.000 0.219 403 P C -0.146 176.869 177.300 -0.474 0.000 1.150 403 P CA 0.770 63.561 63.100 -0.515 0.000 0.814 403 P CB 0.099 31.358 31.700 -0.735 0.000 0.787 404 W N 1.861 123.055 121.300 -0.177 0.000 2.335 404 W HA 0.318 4.978 4.660 0.001 0.000 0.307 404 W C 0.795 177.118 176.519 -0.327 0.000 1.117 404 W CA -0.580 56.645 57.345 -0.200 0.000 1.228 404 W CB 0.547 29.891 29.460 -0.194 0.000 1.240 404 W HN -0.130 nan 8.180 nan 0.000 0.468 405 S N 3.341 118.855 115.700 -0.310 0.000 2.564 405 S HA 0.185 4.656 4.470 0.001 0.000 0.278 405 S C -1.620 172.863 174.600 -0.196 0.000 1.333 405 S CA -0.959 56.862 58.200 -0.631 0.000 1.048 405 S CB 1.357 64.224 63.200 -0.555 0.000 0.900 405 S HN 0.280 nan 8.310 nan 0.000 0.505 406 P HA -0.188 nan 4.420 nan 0.000 0.218 406 P C 1.778 179.081 177.300 0.005 0.000 1.154 406 P CA 1.278 64.349 63.100 -0.048 0.000 0.872 406 P CB -0.307 31.371 31.700 -0.037 0.000 0.790 407 c N -1.011 117.601 118.600 0.019 0.000 2.393 407 c HA -0.167 4.404 4.570 0.001 0.000 0.276 407 c C 2.873 177.066 174.090 0.171 0.000 1.215 407 c CA 1.982 58.379 56.329 0.113 0.000 1.743 407 c CB -1.686 40.879 42.510 0.091 0.000 2.044 407 c HN 0.197 nan 8.230 nan 0.000 0.464 408 S N 0.610 116.362 115.700 0.086 0.000 2.359 408 S HA -0.125 4.345 4.470 0.001 0.000 0.224 408 S C 2.212 176.837 174.600 0.041 0.000 1.035 408 S CA 1.561 59.812 58.200 0.085 0.000 1.018 408 S CB -0.673 62.623 63.200 0.160 0.000 0.876 408 S HN 0.866 nan 8.310 nan 0.000 0.448 409 A N 1.530 124.354 122.820 0.006 0.000 1.940 409 A HA -0.163 4.157 4.320 0.001 0.000 0.219 409 A C 2.059 179.640 177.584 -0.006 0.000 1.176 409 A CA 2.004 54.013 52.037 -0.047 0.000 0.631 409 A CB -0.497 18.485 19.000 -0.030 0.000 0.814 409 A HN 0.374 nan 8.150 nan 0.000 0.446 410 R N -1.223 119.304 120.500 0.045 0.000 2.062 410 R HA 0.028 4.369 4.340 0.001 0.000 0.229 410 R C 1.701 178.018 176.300 0.028 0.000 1.128 410 R CA 1.591 57.705 56.100 0.024 0.000 0.960 410 R CB -0.907 29.402 30.300 0.016 0.000 0.855 410 R HN 0.426 nan 8.270 nan 0.000 0.432 411 F N 0.234 120.176 119.950 -0.012 0.000 2.095 411 F HA -0.139 4.388 4.527 0.001 0.000 0.298 411 F C 2.254 178.074 175.800 0.033 0.000 1.104 411 F CA 1.817 59.817 58.000 -0.000 0.000 1.232 411 F CB -0.328 38.652 39.000 -0.034 0.000 0.987 411 F HN 0.067 nan 8.300 nan 0.000 0.475 412 I N -0.602 120.070 120.570 0.171 0.000 2.226 412 I HA -0.332 3.839 4.170 0.001 0.000 0.245 412 I C 2.201 178.409 176.117 0.152 0.000 1.100 412 I CA 1.623 63.006 61.300 0.139 0.000 1.374 412 I CB -0.401 37.558 38.000 -0.067 0.000 1.057 412 I HN 0.125 nan 8.210 nan 0.000 0.413 413 T N 0.800 115.389 114.554 0.060 0.000 2.635 413 T HA -0.227 4.123 4.350 0.001 0.000 0.267 413 T C 1.477 176.226 174.700 0.083 0.000 1.040 413 T CA 1.978 64.102 62.100 0.040 0.000 1.156 413 T CB -0.431 68.437 68.868 -0.000 0.000 0.863 413 T HN 0.430 nan 8.240 nan 0.000 0.430 414 D N 0.189 120.636 120.400 0.079 0.000 2.117 414 D HA -0.022 4.619 4.640 0.001 0.000 0.197 414 D C 1.770 178.207 176.300 0.228 0.000 0.987 414 D CA 0.633 54.687 54.000 0.090 0.000 0.829 414 D CB -0.603 40.198 40.800 0.001 0.000 0.961 414 D HN 0.366 nan 8.370 nan 0.000 0.460 415 F N 1.231 121.256 119.950 0.126 0.000 2.065 415 F HA -0.250 4.277 4.527 0.001 0.000 0.298 415 F C 2.266 178.229 175.800 0.272 0.000 1.112 415 F CA 1.237 59.386 58.000 0.249 0.000 1.212 415 F CB -0.047 39.089 39.000 0.228 0.000 0.975 415 F HN -0.100 nan 8.300 nan 0.000 0.476 416 L N -0.315 121.057 121.223 0.247 0.000 2.056 416 L HA -0.237 4.104 4.340 0.001 0.000 0.207 416 L C 1.952 178.843 176.870 0.034 0.000 1.078 416 L CA 1.337 56.237 54.840 0.100 0.000 0.749 416 L CB -0.809 41.307 42.059 0.094 0.000 0.901 416 L HN 0.097 nan 8.230 nan 0.000 0.433 417 D N -0.156 120.271 120.400 0.045 0.000 2.218 417 D HA -0.131 4.509 4.640 0.001 0.000 0.204 417 D C 1.533 177.822 176.300 -0.018 0.000 0.976 417 D CA 0.869 54.874 54.000 0.010 0.000 0.853 417 D CB -0.290 40.518 40.800 0.013 0.000 0.939 417 D HN 0.254 nan 8.370 nan 0.000 0.481 418 N N -0.214 118.481 118.700 -0.008 0.000 2.383 418 N HA 0.104 4.845 4.740 0.001 0.000 0.192 418 N C 1.132 176.454 175.510 -0.315 0.000 1.141 418 N CA 0.691 53.682 53.050 -0.098 0.000 0.851 418 N CB 0.808 39.320 38.487 0.043 0.000 0.976 418 N HN 0.197 nan 8.380 nan 0.000 0.465 419 G N 0.277 108.947 108.800 -0.218 0.000 2.143 419 G HA2 -0.325 3.636 3.960 0.001 0.000 0.248 419 G HA3 -0.325 3.636 3.960 0.001 0.000 0.248 419 G C 0.380 175.125 174.900 -0.258 0.000 0.991 419 G CA 0.041 45.011 45.100 -0.218 0.000 0.689 419 G HN 0.400 nan 8.290 nan 0.000 0.522 420 Y N 0.142 120.271 120.300 -0.286 0.000 2.578 420 Y HA 0.323 4.874 4.550 0.001 0.000 0.297 420 Y C 2.389 178.035 175.900 -0.422 0.000 1.176 420 Y CA 1.022 58.822 58.100 -0.500 0.000 1.315 420 Y CB 0.487 38.155 38.460 -1.320 0.000 1.031 420 Y HN 0.339 nan 8.280 nan 0.000 0.524 421 G N -1.146 107.582 108.800 -0.119 0.000 3.936 421 G HA2 -0.006 3.954 3.960 0.001 0.000 0.296 421 G HA3 -0.006 3.954 3.960 0.001 0.000 0.296 421 G C 1.051 175.912 174.900 -0.065 0.000 1.121 421 G CA -0.146 44.932 45.100 -0.037 0.000 0.899 421 G HN 0.545 nan 8.290 nan 0.000 0.542 422 H N -1.058 117.993 119.070 -0.032 0.000 2.457 422 H HA -0.158 4.399 4.556 0.001 0.000 0.297 422 H C 2.093 177.421 175.328 0.001 0.000 1.092 422 H CA 1.419 57.450 56.048 -0.029 0.000 1.309 422 H CB -0.897 28.827 29.762 -0.064 0.000 1.382 422 H HN 0.416 nan 8.280 nan 0.000 0.535 423 c N 0.206 118.498 118.600 -0.513 0.000 2.626 423 c HA 0.378 4.948 4.570 0.001 0.000 0.266 423 c C 1.834 175.890 174.090 -0.056 0.000 1.317 423 c CA -0.636 55.541 56.329 -0.253 0.000 1.716 423 c CB -1.537 40.780 42.510 -0.322 0.000 1.819 423 c HN 0.435 nan 8.230 nan 0.000 0.578 424 L N 0.086 121.307 121.223 -0.003 0.000 2.818 424 L HA 0.306 4.647 4.340 0.001 0.000 0.243 424 L C 1.871 178.841 176.870 0.167 0.000 1.185 424 L CA 0.055 54.960 54.840 0.108 0.000 0.988 424 L CB -0.095 42.049 42.059 0.142 0.000 1.292 424 L HN 0.326 nan 8.230 nan 0.000 0.519 425 L N -0.278 121.020 121.223 0.125 0.000 2.354 425 L HA 0.055 4.396 4.340 0.001 0.000 0.212 425 L C 0.612 177.581 176.870 0.166 0.000 1.091 425 L CA 0.171 55.101 54.840 0.150 0.000 0.828 425 L CB 0.009 42.122 42.059 0.091 0.000 0.973 425 L HN 0.388 nan 8.230 nan 0.000 0.461 426 D N 1.197 121.653 120.400 0.093 0.000 2.304 426 D HA 0.034 4.674 4.640 0.001 0.000 0.250 426 D C -0.180 176.055 176.300 -0.109 0.000 1.107 426 D CA -0.361 53.641 54.000 0.004 0.000 0.885 426 D CB 1.490 42.274 40.800 -0.027 0.000 1.192 426 D HN -0.080 nan 8.370 nan 0.000 0.436 427 K N 2.771 122.982 120.400 -0.315 0.000 2.368 427 K HA 0.172 4.493 4.320 0.001 0.000 0.282 427 K C -2.075 174.297 176.600 -0.381 0.000 1.035 427 K CA -1.300 54.543 56.287 -0.739 0.000 0.973 427 K CB 0.424 32.478 32.500 -0.743 0.000 0.957 427 K HN 0.297 nan 8.250 nan 0.000 0.474 428 P HA -0.046 nan 4.420 nan 0.000 0.267 428 P C -0.442 176.782 177.300 -0.128 0.000 1.200 428 P CA 0.246 63.262 63.100 -0.141 0.000 0.772 428 P CB 1.007 32.663 31.700 -0.073 0.000 0.855 429 E N 1.725 121.883 120.200 -0.070 0.000 2.216 429 E HA 0.176 4.526 4.350 0.001 0.000 0.192 429 E C 0.479 177.055 176.600 -0.039 0.000 0.973 429 E CA 0.392 56.758 56.400 -0.055 0.000 0.851 429 E CB 0.142 29.818 29.700 -0.039 0.000 0.804 429 E HN 0.526 nan 8.360 nan 0.000 0.477 430 A N 1.523 124.322 122.820 -0.034 0.000 3.409 430 A HA 0.310 4.630 4.320 0.001 0.000 0.282 430 A C -2.598 174.947 177.584 -0.064 0.000 1.064 430 A CA -1.056 50.955 52.037 -0.044 0.000 0.889 430 A CB 0.023 18.999 19.000 -0.040 0.000 1.251 430 A HN 0.043 nan 8.150 nan 0.000 0.538 431 P HA 0.356 nan 4.420 nan 0.000 0.271 431 P C -0.354 176.859 177.300 -0.145 0.000 1.216 431 P CA -0.177 62.897 63.100 -0.043 0.000 0.771 431 P CB 0.805 32.522 31.700 0.027 0.000 0.864 432 L N 4.411 125.574 121.223 -0.101 0.000 2.540 432 L HA -0.001 4.339 4.340 0.001 0.000 0.276 432 L C 1.276 178.106 176.870 -0.068 0.000 1.212 432 L CA 0.645 55.409 54.840 -0.128 0.000 0.893 432 L CB -0.701 41.332 42.059 -0.042 0.000 1.138 432 L HN 0.345 nan 8.230 nan 0.000 0.491 433 H N 4.786 123.868 119.070 0.019 0.000 2.848 433 H HA 0.257 4.814 4.556 0.001 0.000 0.317 433 H C -0.140 175.197 175.328 0.015 0.000 1.046 433 H CA -0.190 55.869 56.048 0.018 0.000 1.470 433 H CB 0.311 30.080 29.762 0.012 0.000 1.483 433 H HN 0.403 nan 8.280 nan 0.000 0.548 434 L N 5.574 126.888 121.223 0.152 0.000 2.325 434 L HA 0.320 4.661 4.340 0.001 0.000 0.279 434 L C -1.686 175.217 176.870 0.055 0.000 1.054 434 L CA -2.089 52.800 54.840 0.083 0.000 0.804 434 L CB 0.572 42.676 42.059 0.076 0.000 1.200 434 L HN 0.381 nan 8.230 nan 0.000 0.436 435 P HA -0.025 nan 4.420 nan 0.000 0.265 435 P C 0.473 177.760 177.300 -0.021 0.000 1.187 435 P CA -0.169 62.932 63.100 0.001 0.000 0.766 435 P CB 0.773 32.475 31.700 0.003 0.000 0.820 436 V N 0.569 120.447 119.914 -0.060 0.000 3.471 436 V HA -0.031 4.090 4.120 0.001 0.000 0.258 436 V C 1.073 177.040 176.094 -0.212 0.000 1.192 436 V CA 1.088 63.322 62.300 -0.110 0.000 1.116 436 V CB -0.909 30.848 31.823 -0.110 0.000 0.792 436 V HN 0.692 nan 8.190 nan 0.000 0.459 437 T N -0.493 113.963 114.554 -0.164 0.000 2.932 437 T HA 0.238 4.588 4.350 0.001 0.000 0.312 437 T C -0.260 174.351 174.700 -0.148 0.000 1.071 437 T CA -0.315 61.670 62.100 -0.192 0.000 1.128 437 T CB 0.032 68.861 68.868 -0.066 0.000 0.984 437 T HN 0.104 nan 8.240 nan 0.000 0.549 438 F N 3.737 123.717 119.950 0.050 0.000 2.538 438 F HA 0.202 4.730 4.527 0.001 0.000 0.371 438 F C -0.626 175.218 175.800 0.074 0.000 1.087 438 F CA -2.110 55.929 58.000 0.066 0.000 1.250 438 F CB 0.474 39.516 39.000 0.070 0.000 1.110 438 F HN 0.473 nan 8.300 nan 0.000 0.570 439 P HA -0.152 nan 4.420 nan 0.000 0.218 439 P C 1.631 179.069 177.300 0.231 0.000 1.148 439 P CA 1.595 64.824 63.100 0.215 0.000 0.822 439 P CB -0.063 31.731 31.700 0.156 0.000 0.784 440 G N 0.191 109.120 108.800 0.215 0.000 2.470 440 G HA2 -0.203 3.757 3.960 0.001 0.000 0.220 440 G HA3 -0.203 3.757 3.960 0.001 0.000 0.220 440 G C 1.658 176.648 174.900 0.150 0.000 1.121 440 G CA 0.464 45.667 45.100 0.172 0.000 0.766 440 G HN 0.308 nan 8.290 nan 0.000 0.553 441 K N -0.249 120.254 120.400 0.171 0.000 2.323 441 K HA 0.054 4.374 4.320 0.001 0.000 0.197 441 K C 1.581 178.210 176.600 0.049 0.000 1.043 441 K CA 0.396 56.755 56.287 0.120 0.000 0.997 441 K CB 0.213 32.812 32.500 0.165 0.000 0.807 441 K HN 0.078 nan 8.250 nan 0.000 0.497 442 D N -0.008 120.416 120.400 0.041 0.000 2.091 442 D HA -0.086 4.555 4.640 0.001 0.000 0.199 442 D C -0.081 176.036 176.300 -0.306 0.000 0.980 442 D CA 1.346 55.265 54.000 -0.135 0.000 0.831 442 D CB 0.117 40.861 40.800 -0.092 0.000 0.987 442 D HN 0.067 nan 8.370 nan 0.000 0.460 443 Y N 0.915 121.247 120.300 0.054 0.000 2.326 443 Y HA 0.236 4.787 4.550 0.001 0.000 0.331 443 Y C 0.063 175.969 175.900 0.010 0.000 0.962 443 Y CA -1.533 56.593 58.100 0.043 0.000 1.167 443 Y CB 1.160 39.664 38.460 0.073 0.000 1.148 443 Y HN -0.166 nan 8.280 nan 0.000 0.463 444 D N 1.097 121.556 120.400 0.098 0.000 2.414 444 D HA 0.287 4.928 4.640 0.001 0.000 0.251 444 D C 1.270 177.519 176.300 -0.085 0.000 1.252 444 D CA -0.127 53.875 54.000 0.003 0.000 0.999 444 D CB 0.677 41.466 40.800 -0.020 0.000 1.093 444 D HN 0.515 nan 8.370 nan 0.000 0.515 445 A N 0.141 122.800 122.820 -0.269 0.000 1.917 445 A HA -0.265 4.056 4.320 0.001 0.000 0.219 445 A C 1.796 179.162 177.584 -0.364 0.000 1.182 445 A CA 2.028 53.708 52.037 -0.595 0.000 0.633 445 A CB -0.877 17.337 19.000 -1.311 0.000 0.819 445 A HN 0.666 nan 8.150 nan 0.000 0.448 446 D N -0.945 119.348 120.400 -0.177 0.000 2.117 446 D HA -0.117 4.523 4.640 0.001 0.000 0.197 446 D C 2.267 178.571 176.300 0.006 0.000 0.987 446 D CA 1.129 55.112 54.000 -0.030 0.000 0.829 446 D CB -0.234 40.569 40.800 0.006 0.000 0.961 446 D HN 0.458 nan 8.370 nan 0.000 0.460 447 R N 0.430 120.943 120.500 0.022 0.000 2.073 447 R HA -0.025 4.315 4.340 0.001 0.000 0.229 447 R C 2.415 178.752 176.300 0.061 0.000 1.120 447 R CA 0.574 56.719 56.100 0.075 0.000 0.967 447 R CB -0.147 30.255 30.300 0.170 0.000 0.862 447 R HN 0.297 nan 8.270 nan 0.000 0.436 448 Q N -0.018 119.801 119.800 0.032 0.000 2.133 448 Q HA -0.246 4.094 4.340 0.001 0.000 0.208 448 Q C 2.319 178.324 176.000 0.008 0.000 0.991 448 Q CA 1.722 57.523 55.803 -0.005 0.000 0.867 448 Q CB -0.278 28.425 28.738 -0.058 0.000 0.911 448 Q HN 0.398 nan 8.270 nan 0.000 0.417 449 c N 0.561 119.183 118.600 0.037 0.000 2.432 449 c HA -0.145 4.425 4.570 0.001 0.000 0.277 449 c C 2.538 176.723 174.090 0.157 0.000 1.249 449 c CA 0.811 57.228 56.329 0.147 0.000 1.725 449 c CB -0.810 41.793 42.510 0.155 0.000 2.028 449 c HN 0.546 nan 8.230 nan 0.000 0.477 450 Q N 0.157 120.017 119.800 0.099 0.000 2.226 450 Q HA -0.083 4.257 4.340 0.001 0.000 0.204 450 Q C 1.935 178.013 176.000 0.130 0.000 0.975 450 Q CA 1.062 56.919 55.803 0.091 0.000 0.866 450 Q CB -0.206 28.547 28.738 0.025 0.000 0.915 450 Q HN 0.699 nan 8.270 nan 0.000 0.440 451 L N -0.387 120.887 121.223 0.084 0.000 2.395 451 L HA -0.066 4.274 4.340 0.001 0.000 0.218 451 L C 1.717 178.535 176.870 -0.087 0.000 1.130 451 L CA 0.751 55.641 54.840 0.084 0.000 0.826 451 L CB -0.059 41.995 42.059 -0.008 0.000 0.941 451 L HN 0.194 nan 8.230 nan 0.000 0.451 452 T N -1.532 112.924 114.554 -0.162 0.000 3.071 452 T HA 0.109 4.460 4.350 0.001 0.000 0.239 452 T C 0.969 175.308 174.700 -0.602 0.000 0.997 452 T CA 0.510 62.309 62.100 -0.502 0.000 1.134 452 T CB 0.031 68.431 68.868 -0.780 0.000 0.928 452 T HN 0.078 nan 8.240 nan 0.000 0.453 453 F N 1.432 121.384 119.950 0.003 0.000 2.653 453 F HA 0.544 5.072 4.527 0.001 0.000 0.304 453 F C 1.468 177.296 175.800 0.046 0.000 1.092 453 F CA -0.192 57.813 58.000 0.009 0.000 1.279 453 F CB 0.263 39.262 39.000 -0.001 0.000 1.044 453 F HN 0.379 nan 8.300 nan 0.000 0.564 454 G N 1.219 110.141 108.800 0.203 0.000 2.685 454 G HA2 -0.185 3.775 3.960 0.001 0.000 0.387 454 G HA3 -0.185 3.775 3.960 0.001 0.000 0.387 454 G C -2.397 172.564 174.900 0.101 0.000 1.324 454 G CA -0.748 44.467 45.100 0.193 0.000 0.878 454 G HN -0.025 nan 8.290 nan 0.000 0.527 455 P HA 0.162 nan 4.420 nan 0.000 0.241 455 P C 0.834 178.140 177.300 0.009 0.000 1.191 455 P CA 1.195 64.276 63.100 -0.032 0.000 0.771 455 P CB 0.193 31.841 31.700 -0.086 0.000 0.929 456 D N -1.334 119.092 120.400 0.044 0.000 2.301 456 D HA 0.025 4.665 4.640 0.001 0.000 0.206 456 D C 0.736 177.082 176.300 0.077 0.000 0.979 456 D CA 0.601 54.636 54.000 0.058 0.000 0.874 456 D CB -0.065 40.776 40.800 0.069 0.000 0.968 456 D HN 0.056 nan 8.370 nan 0.000 0.510 457 S N 0.528 116.284 115.700 0.094 0.000 2.562 457 S HA 0.196 4.667 4.470 0.001 0.000 0.281 457 S C 0.298 174.943 174.600 0.075 0.000 1.333 457 S CA -0.172 58.082 58.200 0.091 0.000 1.052 457 S CB 0.688 63.990 63.200 0.170 0.000 0.884 457 S HN -0.010 nan 8.310 nan 0.000 0.506 458 R N 1.505 122.036 120.500 0.052 0.000 2.930 458 R HA 0.305 4.645 4.340 0.001 0.000 0.257 458 R C -1.049 175.300 176.300 0.082 0.000 1.107 458 R CA -0.852 55.283 56.100 0.059 0.000 0.999 458 R CB 0.281 30.604 30.300 0.038 0.000 1.209 458 R HN 0.782 nan 8.270 nan 0.000 0.486 459 H N -0.106 118.944 119.070 -0.033 0.000 2.690 459 H HA 0.210 4.766 4.556 0.001 0.000 0.314 459 H C -0.728 174.586 175.328 -0.024 0.000 1.069 459 H CA -0.290 55.722 56.048 -0.060 0.000 1.436 459 H CB 0.453 30.136 29.762 -0.132 0.000 1.462 459 H HN 0.388 nan 8.280 nan 0.000 0.511 460 c N 9.974 128.345 118.600 -0.381 0.000 2.200 460 c HA 0.326 4.896 4.570 0.001 0.000 0.328 460 c C -1.921 171.835 174.090 -0.558 0.000 1.148 460 c CA -1.061 55.071 56.329 -0.329 0.000 1.624 460 c CB -0.744 41.717 42.510 -0.082 0.000 2.167 460 c HN 0.755 nan 8.230 nan 0.000 0.484 467 c N 0.651 118.281 118.600 -1.617 0.000 5.861 467 c HA -0.249 4.322 4.570 0.001 0.000 0.325 467 c C 2.375 176.045 174.090 -0.702 0.000 2.404 467 c CA 2.256 57.816 56.329 -1.281 0.000 2.167 467 c CB -1.928 40.257 42.510 -0.543 0.000 3.197 467 c HN 0.960 nan 8.230 nan 0.000 0.285 468 A N -0.296 122.252 122.820 -0.454 0.000 1.898 468 A HA 0.462 4.783 4.320 0.001 0.000 0.216 468 A C 0.938 178.513 177.584 -0.016 0.000 1.181 468 A CA 2.207 54.133 52.037 -0.186 0.000 0.620 468 A CB -0.239 18.688 19.000 -0.121 0.000 0.819 468 A HN 2.010 nan 8.150 nan 0.000 0.442 469 A N -1.273 121.628 122.820 0.136 0.000 2.427 469 A HA 0.574 4.894 4.320 0.001 0.000 0.298 469 A C -0.966 176.955 177.584 0.561 0.000 1.036 469 A CA -0.565 51.633 52.037 0.268 0.000 0.701 469 A CB 0.822 19.946 19.000 0.207 0.000 1.250 469 A HN 0.704 nan 8.150 nan 0.000 0.412 470 L N 2.471 123.940 121.223 0.410 0.000 2.407 470 L HA 0.518 4.859 4.340 0.001 0.000 0.282 470 L C -1.157 175.757 176.870 0.075 0.000 1.110 470 L CA -0.009 55.020 54.840 0.316 0.000 0.863 470 L CB -0.574 41.555 42.059 0.117 0.000 1.207 470 L HN 0.604 nan 8.230 nan 0.000 0.454 471 W N 5.115 126.531 121.300 0.194 0.000 2.361 471 W HA 0.547 5.207 4.660 0.001 0.000 0.309 471 W C -0.382 176.115 176.519 -0.037 0.000 1.122 471 W CA -0.249 57.110 57.345 0.024 0.000 1.208 471 W CB 1.351 30.804 29.460 -0.012 0.000 1.246 471 W HN 0.462 nan 8.180 nan 0.000 0.490 472 c N 2.599 121.229 118.600 0.051 0.000 2.563 472 c HA 0.600 5.170 4.570 0.001 0.000 0.314 472 c C 0.687 174.678 174.090 -0.165 0.000 1.199 472 c CA -0.949 55.350 56.329 -0.049 0.000 1.564 472 c CB 0.764 43.250 42.510 -0.040 0.000 2.173 472 c HN 0.723 nan 8.230 nan 0.000 0.485 473 S N 1.900 117.537 115.700 -0.105 0.000 2.596 473 S HA 0.765 5.235 4.470 0.001 0.000 0.260 473 S C 0.101 174.586 174.600 -0.192 0.000 1.336 473 S CA 0.370 58.486 58.200 -0.141 0.000 0.993 473 S CB 0.870 64.005 63.200 -0.109 0.000 0.923 473 S HN 1.698 nan 8.310 nan 0.000 0.567 474 G N -0.279 108.372 108.800 -0.248 0.000 2.342 474 G HA2 0.523 4.484 3.960 0.001 0.000 0.297 474 G HA3 0.523 4.484 3.960 0.001 0.000 0.297 474 G C -2.206 172.460 174.900 -0.389 0.000 1.313 474 G CA -0.943 44.036 45.100 -0.202 0.000 0.830 474 G HN 0.888 nan 8.290 nan 0.000 0.506 475 H N -1.450 117.587 119.070 -0.055 0.000 2.806 475 H HA 0.803 5.359 4.556 0.001 0.000 0.367 475 H C -1.186 174.078 175.328 -0.106 0.000 1.136 475 H CA -0.594 55.411 56.048 -0.071 0.000 1.178 475 H CB 2.408 32.134 29.762 -0.059 0.000 1.718 475 H HN 0.504 nan 8.280 nan 0.000 0.540 476 L N 2.074 123.245 121.223 -0.087 0.000 2.588 476 L HA 0.266 4.606 4.340 0.001 0.000 0.263 476 L C -0.336 176.237 176.870 -0.495 0.000 0.935 476 L CA -0.443 54.275 54.840 -0.204 0.000 0.891 476 L CB 1.212 43.186 42.059 -0.142 0.000 1.318 476 L HN 0.949 nan 8.230 nan 0.000 0.409 477 N N 3.180 121.709 118.700 -0.285 0.000 2.678 477 N HA -0.196 4.545 4.740 0.001 0.000 0.250 477 N C 0.813 176.190 175.510 -0.221 0.000 1.136 477 N CA 1.304 54.212 53.050 -0.237 0.000 0.757 477 N CB -0.910 37.489 38.487 -0.147 0.000 1.135 477 N HN 1.361 nan 8.380 nan 0.000 0.565 478 G N -0.935 107.735 108.800 -0.217 0.000 2.131 478 G HA2 -0.227 3.733 3.960 0.001 0.000 0.201 478 G HA3 -0.227 3.733 3.960 0.001 0.000 0.201 478 G C -0.311 174.610 174.900 0.034 0.000 1.000 478 G CA 0.249 45.316 45.100 -0.055 0.000 0.680 478 G HN 1.104 nan 8.290 nan 0.000 0.514 479 H N -2.294 116.824 119.070 0.080 0.000 3.016 479 H HA 0.861 5.417 4.556 0.001 0.000 0.362 479 H C 0.141 175.484 175.328 0.024 0.000 1.233 479 H CA -0.432 55.650 56.048 0.057 0.000 1.124 479 H CB 0.777 30.550 29.762 0.018 0.000 1.850 479 H HN 0.879 nan 8.280 nan 0.000 0.549 480 A N 1.984 124.881 122.820 0.129 0.000 2.425 480 A HA 0.548 4.868 4.320 0.001 0.000 0.242 480 A C 0.258 177.823 177.584 -0.031 0.000 1.077 480 A CA 0.261 52.248 52.037 -0.083 0.000 0.781 480 A CB -0.396 18.551 19.000 -0.088 0.000 1.020 480 A HN 0.969 nan 8.150 nan 0.000 0.494 481 M N 0.137 119.656 119.600 -0.136 0.000 2.721 481 M HA 0.690 5.171 4.480 0.001 0.000 0.271 481 M C -1.612 174.638 176.300 -0.083 0.000 1.259 481 M CA -0.517 54.745 55.300 -0.063 0.000 0.835 481 M CB 1.829 34.410 32.600 -0.032 0.000 1.689 481 M HN 0.426 nan 8.290 nan 0.000 0.470 482 c N 1.836 120.437 118.600 0.002 0.000 2.441 482 c HA 0.770 5.340 4.570 0.001 0.000 0.318 482 c C -0.853 173.383 174.090 0.243 0.000 1.222 482 c CA -0.444 55.947 56.329 0.102 0.000 1.474 482 c CB 1.680 44.288 42.510 0.164 0.000 2.125 482 c HN 0.904 nan 8.230 nan 0.000 0.479 483 Q N 1.138 120.912 119.800 -0.042 0.000 2.433 483 Q HA 0.875 5.215 4.340 0.001 0.000 0.279 483 Q C -1.037 174.601 176.000 -0.603 0.000 1.105 483 Q CA -0.444 55.196 55.803 -0.271 0.000 0.815 483 Q CB 2.304 30.803 28.738 -0.398 0.000 1.403 483 Q HN 0.569 nan 8.270 nan 0.000 0.435 484 T N -0.465 113.664 114.554 -0.708 0.000 2.923 484 T HA 0.319 4.670 4.350 0.001 0.000 0.311 484 T C -0.531 173.968 174.700 -0.335 0.000 1.183 484 T CA -0.658 61.022 62.100 -0.700 0.000 1.020 484 T CB 1.617 69.523 68.868 -1.603 0.000 1.165 484 T HN 0.672 nan 8.240 nan 0.000 0.482 485 K N 1.571 121.937 120.400 -0.057 0.000 2.417 485 K HA 0.094 4.414 4.320 0.001 0.000 0.196 485 K C 0.270 176.877 176.600 0.011 0.000 1.023 485 K CA -0.188 56.093 56.287 -0.009 0.000 1.122 485 K CB -0.059 32.422 32.500 -0.030 0.000 0.850 485 K HN 0.674 nan 8.250 nan 0.000 0.521 486 H N -1.130 117.872 119.070 -0.113 0.000 3.366 486 H HA -0.163 4.393 4.556 0.001 0.000 0.233 486 H C 0.154 175.477 175.328 -0.009 0.000 1.102 486 H CA 0.804 56.797 56.048 -0.092 0.000 1.184 486 H CB -1.465 28.253 29.762 -0.073 0.000 1.216 486 H HN 0.109 nan 8.280 nan 0.000 0.317 487 S N 2.056 117.815 115.700 0.099 0.000 2.564 487 S HA 0.222 4.693 4.470 0.001 0.000 0.278 487 S C -1.650 173.055 174.600 0.174 0.000 1.333 487 S CA -0.932 57.353 58.200 0.142 0.000 1.048 487 S CB 1.198 64.483 63.200 0.141 0.000 0.900 487 S HN 0.173 nan 8.310 nan 0.000 0.505 488 P HA 0.160 nan 4.420 nan 0.000 0.274 488 P C -0.756 176.771 177.300 0.380 0.000 1.256 488 P CA -0.531 62.708 63.100 0.233 0.000 0.795 488 P CB 0.257 32.032 31.700 0.124 0.000 1.038 489 W N -0.035 121.311 121.300 0.078 0.000 2.223 489 W HA 0.342 5.003 4.660 0.001 0.000 0.334 489 W C 0.786 177.350 176.519 0.075 0.000 1.334 489 W CA -0.473 56.911 57.345 0.067 0.000 1.246 489 W CB -1.270 28.221 29.460 0.053 0.000 1.184 489 W HN 0.363 nan 8.180 nan 0.000 0.563 490 A N 3.755 126.736 122.820 0.268 0.000 2.565 490 A HA -0.035 4.286 4.320 0.001 0.000 0.237 490 A C 0.430 178.132 177.584 0.197 0.000 1.053 490 A CA -0.170 51.990 52.037 0.205 0.000 0.755 490 A CB -0.072 19.014 19.000 0.144 0.000 0.980 490 A HN 0.565 nan 8.150 nan 0.000 0.506 491 D N 1.372 121.880 120.400 0.180 0.000 2.520 491 D HA 0.308 4.949 4.640 0.001 0.000 0.243 491 D C 1.288 177.609 176.300 0.035 0.000 1.160 491 D CA 2.149 56.206 54.000 0.096 0.000 0.877 491 D CB 0.571 41.446 40.800 0.125 0.000 1.150 491 D HN 1.112 nan 8.370 nan 0.000 0.494 492 G N 2.281 111.025 108.800 -0.093 0.000 2.179 492 G HA2 -0.242 3.718 3.960 0.001 0.000 0.220 492 G HA3 -0.242 3.718 3.960 0.001 0.000 0.220 492 G C 0.538 175.460 174.900 0.037 0.000 0.990 492 G CA -0.023 44.995 45.100 -0.137 0.000 0.646 492 G HN 0.538 nan 8.290 nan 0.000 0.517 493 T N 3.101 117.718 114.554 0.105 0.000 2.916 493 T HA 0.433 4.784 4.350 0.001 0.000 0.303 493 T C -2.144 172.656 174.700 0.166 0.000 1.025 493 T CA -0.335 61.854 62.100 0.148 0.000 1.142 493 T CB 1.188 70.188 68.868 0.219 0.000 0.947 493 T HN 0.053 nan 8.240 nan 0.000 0.544 494 P HA -0.004 nan 4.420 nan 0.000 0.247 494 P C 0.472 177.922 177.300 0.250 0.000 1.141 494 P CA 0.028 63.211 63.100 0.139 0.000 0.858 494 P CB -0.243 31.514 31.700 0.095 0.000 0.804 495 c N 3.316 122.035 118.600 0.198 0.000 2.538 495 c HA 0.429 4.999 4.570 0.001 0.000 0.281 495 c C 1.277 175.450 174.090 0.138 0.000 1.320 495 c CA 1.451 57.891 56.329 0.185 0.000 1.714 495 c CB -0.857 41.680 42.510 0.045 0.000 2.095 495 c HN 0.554 nan 8.230 nan 0.000 0.497 496 G N -0.806 108.048 108.800 0.090 0.000 2.911 496 G HA2 0.495 4.455 3.960 0.001 0.000 0.299 496 G HA3 0.495 4.455 3.960 0.001 0.000 0.299 496 G C -2.226 172.709 174.900 0.059 0.000 1.283 496 G CA -0.007 45.136 45.100 0.071 0.000 0.805 496 G HN 0.053 nan 8.290 nan 0.000 0.548 497 P HA 0.035 nan 4.420 nan 0.000 0.208 497 P C 1.433 178.754 177.300 0.034 0.000 1.189 497 P CA 2.433 65.556 63.100 0.037 0.000 0.931 497 P CB 0.145 31.863 31.700 0.029 0.000 0.783 498 A N -1.559 121.277 122.820 0.027 0.000 2.460 498 A HA 0.164 4.484 4.320 0.001 0.000 0.258 498 A C 0.416 178.010 177.584 0.018 0.000 1.300 498 A CA -0.002 52.049 52.037 0.023 0.000 0.913 498 A CB -0.619 18.393 19.000 0.019 0.000 1.031 498 A HN 0.258 nan 8.150 nan 0.000 0.512 499 Q N -0.592 119.221 119.800 0.020 0.000 2.345 499 Q HA 0.773 5.114 4.340 0.001 0.000 0.268 499 Q C -0.590 175.420 176.000 0.017 0.000 1.054 499 Q CA -0.465 55.344 55.803 0.010 0.000 0.835 499 Q CB 2.257 30.998 28.738 0.005 0.000 1.339 499 Q HN 0.397 nan 8.270 nan 0.000 0.447 500 A N 0.599 123.414 122.820 -0.008 0.000 2.587 500 A HA 0.608 4.929 4.320 0.001 0.000 0.293 500 A C -1.047 176.515 177.584 -0.037 0.000 1.087 500 A CA -0.668 51.365 52.037 -0.008 0.000 0.692 500 A CB 1.056 20.030 19.000 -0.044 0.000 1.291 500 A HN 0.847 nan 8.150 nan 0.000 0.407 501 c N 0.877 119.475 118.600 -0.003 0.000 2.637 501 c HA 0.608 5.178 4.570 0.001 0.000 0.418 501 c C 0.266 174.318 174.090 -0.063 0.000 1.319 501 c CA 0.376 56.695 56.329 -0.017 0.000 1.949 501 c CB -0.396 42.164 42.510 0.084 0.000 2.639 501 c HN 0.762 nan 8.230 nan 0.000 0.594 502 M N 2.618 122.183 119.600 -0.058 0.000 2.165 502 M HA 0.515 4.996 4.480 0.001 0.000 0.283 502 M C 0.525 176.819 176.300 -0.011 0.000 0.978 502 M CA 0.045 55.315 55.300 -0.052 0.000 0.948 502 M CB 1.039 33.598 32.600 -0.068 0.000 1.599 502 M HN 0.982 nan 8.290 nan 0.000 0.450 503 G N 3.192 112.007 108.800 0.025 0.000 2.379 503 G HA2 -0.005 3.956 3.960 0.001 0.000 0.297 503 G HA3 -0.005 3.956 3.960 0.001 0.000 0.297 503 G C 0.985 175.926 174.900 0.069 0.000 1.004 503 G CA 1.231 46.361 45.100 0.049 0.000 0.921 503 G HN 2.100 nan 8.290 nan 0.000 0.511 504 G N -1.443 107.373 108.800 0.028 0.000 2.527 504 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 504 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 504 G C 0.874 175.704 174.900 -0.118 0.000 1.177 504 G CA 0.903 45.968 45.100 -0.057 0.000 0.695 504 G HN 0.869 nan 8.290 nan 0.000 0.517 505 R N -0.288 120.163 120.500 -0.080 0.000 2.697 505 R HA 0.626 4.966 4.340 0.001 0.000 0.262 505 R C 0.095 176.330 176.300 -0.110 0.000 1.255 505 R CA 0.483 56.526 56.100 -0.096 0.000 1.136 505 R CB 0.783 31.049 30.300 -0.056 0.000 1.169 505 R HN 0.527 nan 8.270 nan 0.000 0.594 506 c N 0.000 118.539 118.600 -0.102 0.000 2.653 506 c HA 0.000 4.570 4.570 0.001 0.000 0.325 506 c CA 0.000 56.274 56.329 -0.092 0.000 1.963 506 c CB 0.000 42.437 42.510 -0.123 0.000 2.134 506 c HN 0.000 nan 8.230 nan 0.000 0.568