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_C DATA FIRST_RESID 215 DATA SEQUENCE SLSRFVETLV VADDKMAAFH GAGLKRYLLT VMAAAAKAFK HPSIRNPVSL DATA SEQUENCE VVTRLVILXX XXEGPQVGPS AAQTLRSFcA WQRGLNTPED SDPDHFDTAI DATA SEQUENCE LFTRQDLCGV STCDTLGMAD VGTVcDPARS cAIVEDDGLQ SAFTAAHQLG DATA SEQUENCE HVFNMLHDNS KPcISLNGPL STSRHVMAPV MAHVDPEEPW SPcSARFITD DATA SEQUENCE FLDNGYGHcL LDKPEAPLHL PVTFPGKDYD ADRQcQLTFG PDSRHcPQLP DATA SEQUENCE PPcAALWcSG HLNGHAMcQT KHSPWADGTP cGPAQAcMGG RcLH 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 0.000 174.593 174.600 -0.012 0.000 1.055 215 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 215 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 216 L N 4.259 125.479 121.223 -0.004 0.000 2.477 216 L HA 0.261 4.600 4.340 -0.001 0.000 0.272 216 L C 1.016 177.871 176.870 -0.025 0.000 1.157 216 L CA -0.184 54.657 54.840 0.002 0.000 0.889 216 L CB 0.624 42.694 42.059 0.019 0.000 1.158 216 L HN 0.735 nan 8.230 nan 0.000 0.473 217 S N 4.240 119.917 115.700 -0.039 0.000 2.533 217 S HA 0.353 4.823 4.470 -0.001 0.000 0.282 217 S C -0.060 174.404 174.600 -0.227 0.000 1.304 217 S CA -0.677 57.435 58.200 -0.147 0.000 1.063 217 S CB 0.722 63.836 63.200 -0.143 0.000 0.881 217 S HN 0.586 nan 8.310 nan 0.000 0.493 218 R N 1.359 121.641 120.500 -0.363 0.000 2.670 218 R HA 0.594 4.934 4.340 -0.001 0.000 0.289 218 R C -1.462 174.571 176.300 -0.444 0.000 0.965 218 R CA -0.547 55.407 56.100 -0.243 0.000 0.899 218 R CB 1.434 31.713 30.300 -0.034 0.000 1.173 218 R HN 0.643 nan 8.270 nan 0.000 0.456 219 F N 1.141 121.131 119.950 0.068 0.000 2.493 219 F HA 0.361 4.887 4.527 -0.001 0.000 0.329 219 F C -0.059 175.787 175.800 0.078 0.000 1.126 219 F CA -0.993 57.045 58.000 0.063 0.000 0.937 219 F CB 1.997 41.027 39.000 0.050 0.000 1.146 219 F HN 0.057 nan 8.300 nan 0.000 0.442 220 V N 2.902 122.949 119.914 0.222 0.000 2.259 220 V HA 0.209 4.328 4.120 -0.001 0.000 0.267 220 V C -0.197 175.991 176.094 0.156 0.000 1.051 220 V CA -0.904 61.495 62.300 0.166 0.000 0.830 220 V CB 0.374 32.272 31.823 0.126 0.000 1.080 220 V HN 0.694 nan 8.190 nan 0.000 0.467 221 E N 2.810 123.113 120.200 0.172 0.000 2.265 221 E HA 0.259 4.609 4.350 -0.001 0.000 0.272 221 E C -0.097 176.609 176.600 0.177 0.000 1.067 221 E CA 0.102 56.605 56.400 0.172 0.000 0.900 221 E CB 0.616 30.430 29.700 0.189 0.000 1.017 221 E HN 0.591 nan 8.360 nan 0.000 0.431 222 T N 3.566 118.198 114.554 0.131 0.000 2.792 222 T HA 0.300 4.650 4.350 -0.001 0.000 0.280 222 T C -0.652 174.049 174.700 0.003 0.000 0.990 222 T CA -0.744 61.407 62.100 0.085 0.000 0.960 222 T CB 0.828 69.742 68.868 0.077 0.000 0.939 222 T HN 0.194 nan 8.240 nan 0.000 0.439 223 L N 4.965 126.082 121.223 -0.178 0.000 2.276 223 L HA 0.653 4.993 4.340 -0.001 0.000 0.286 223 L C -0.906 175.910 176.870 -0.090 0.000 1.061 223 L CA -0.231 54.400 54.840 -0.349 0.000 0.807 223 L CB 0.758 42.135 42.059 -1.137 0.000 1.177 223 L HN 0.428 nan 8.230 nan 0.000 0.429 224 V N 6.191 126.111 119.914 0.009 0.000 2.384 224 V HA 0.491 4.611 4.120 -0.001 0.000 0.287 224 V C -0.424 175.761 176.094 0.152 0.000 1.020 224 V CA -0.619 61.762 62.300 0.134 0.000 0.850 224 V CB 1.692 33.588 31.823 0.122 0.000 0.987 224 V HN 0.563 nan 8.190 nan 0.000 0.436 225 V N 4.250 124.298 119.914 0.225 0.000 2.409 225 V HA 0.801 4.920 4.120 -0.001 0.000 0.291 225 V C 0.357 176.542 176.094 0.152 0.000 1.020 225 V CA -0.539 61.889 62.300 0.214 0.000 0.848 225 V CB 1.640 33.684 31.823 0.369 0.000 0.990 225 V HN 0.948 nan 8.190 nan 0.000 0.430 226 A N 3.931 126.816 122.820 0.109 0.000 2.324 226 A HA 0.789 5.109 4.320 -0.001 0.000 0.330 226 A C -0.338 177.261 177.584 0.025 0.000 1.165 226 A CA -0.573 51.509 52.037 0.075 0.000 0.813 226 A CB 0.867 19.899 19.000 0.052 0.000 1.197 226 A HN 0.887 nan 8.150 nan 0.000 0.484 227 D N 0.840 121.237 120.400 -0.004 0.000 2.440 227 D HA 0.153 4.793 4.640 -0.001 0.000 0.258 227 D C 0.571 176.857 176.300 -0.024 0.000 1.092 227 D CA -0.279 53.689 54.000 -0.052 0.000 1.016 227 D CB 0.508 41.247 40.800 -0.103 0.000 1.141 227 D HN 0.410 nan 8.370 nan 0.000 0.552 228 D N -0.054 120.320 120.400 -0.044 0.000 2.558 228 D HA -0.297 4.342 4.640 -0.001 0.000 0.190 228 D C 1.502 177.800 176.300 -0.003 0.000 1.047 228 D CA 2.497 56.482 54.000 -0.025 0.000 0.880 228 D CB 0.151 40.926 40.800 -0.042 0.000 0.926 228 D HN 0.492 nan 8.370 nan 0.000 0.465 229 K N -1.160 119.236 120.400 -0.007 0.000 2.211 229 K HA 0.034 4.353 4.320 -0.001 0.000 0.201 229 K C 2.275 178.905 176.600 0.050 0.000 1.052 229 K CA 0.354 56.645 56.287 0.008 0.000 0.973 229 K CB -0.012 32.475 32.500 -0.021 0.000 0.766 229 K HN 0.215 nan 8.250 nan 0.000 0.466 230 M N 1.144 120.781 119.600 0.062 0.000 2.086 230 M HA -0.122 4.357 4.480 -0.001 0.000 0.261 230 M C 2.523 178.930 176.300 0.179 0.000 1.067 230 M CA 1.568 56.956 55.300 0.146 0.000 1.116 230 M CB -1.023 31.649 32.600 0.120 0.000 1.348 230 M HN 0.176 nan 8.290 nan 0.000 0.407 231 A N 0.297 123.176 122.820 0.099 0.000 1.892 231 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 231 A C 2.402 180.026 177.584 0.067 0.000 1.188 231 A CA 2.530 54.613 52.037 0.076 0.000 0.631 231 A CB -1.014 18.013 19.000 0.044 0.000 0.822 231 A HN 0.523 nan 8.150 nan 0.000 0.447 232 A N -1.762 121.095 122.820 0.061 0.000 1.930 232 A HA 0.041 4.361 4.320 -0.001 0.000 0.217 232 A C 2.044 179.652 177.584 0.040 0.000 1.175 232 A CA 1.557 53.618 52.037 0.040 0.000 0.627 232 A CB -0.582 18.440 19.000 0.036 0.000 0.815 232 A HN 0.682 nan 8.150 nan 0.000 0.443 233 F N -0.211 119.683 119.950 -0.092 0.000 2.118 233 F HA -0.036 4.491 4.527 -0.001 0.000 0.293 233 F C 2.264 177.912 175.800 -0.253 0.000 1.102 233 F CA 2.143 60.023 58.000 -0.201 0.000 1.247 233 F CB -0.315 38.505 39.000 -0.299 0.000 1.017 233 F HN 0.343 nan 8.300 nan 0.000 0.475 234 H N -0.191 118.834 119.070 -0.074 0.000 2.403 234 H HA 0.248 4.804 4.556 -0.001 0.000 0.298 234 H C 1.613 176.848 175.328 -0.154 0.000 1.059 234 H CA 0.924 56.858 56.048 -0.190 0.000 1.363 234 H CB -0.602 29.091 29.762 -0.116 0.000 1.410 234 H HN 0.492 nan 8.280 nan 0.000 0.528 235 G N 0.061 108.875 108.800 0.023 0.000 2.539 235 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.256 235 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.256 235 G C 1.344 176.262 174.900 0.030 0.000 1.233 235 G CA 0.432 45.533 45.100 0.002 0.000 0.936 235 G HN 0.607 nan 8.290 nan 0.000 0.571 236 A N -0.470 122.360 122.820 0.017 0.000 1.978 236 A HA 0.286 4.605 4.320 -0.001 0.000 0.220 236 A C 2.695 180.303 177.584 0.041 0.000 1.170 236 A CA 2.497 54.548 52.037 0.024 0.000 0.636 236 A CB -0.908 18.101 19.000 0.014 0.000 0.810 236 A HN 2.339 nan 8.150 nan 0.000 0.448 237 G N -0.884 107.950 108.800 0.057 0.000 3.094 237 G HA2 0.180 4.139 3.960 -0.001 0.000 0.208 237 G HA3 0.180 4.139 3.960 -0.001 0.000 0.208 237 G C 1.079 176.045 174.900 0.109 0.000 1.189 237 G CA 0.618 45.777 45.100 0.098 0.000 0.856 237 G HN 0.406 nan 8.290 nan 0.000 0.510 238 L N 0.596 121.853 121.223 0.057 0.000 2.023 238 L HA 0.182 4.521 4.340 -0.001 0.000 0.205 238 L C 2.664 179.528 176.870 -0.009 0.000 1.073 238 L CA 2.134 56.961 54.840 -0.021 0.000 0.745 238 L CB -0.538 41.522 42.059 0.001 0.000 0.900 238 L HN 0.219 nan 8.230 nan 0.000 0.435 239 K N -0.389 120.018 120.400 0.012 0.000 2.020 239 K HA -0.303 4.017 4.320 -0.001 0.000 0.212 239 K C 2.442 179.049 176.600 0.013 0.000 1.050 239 K CA 2.158 58.449 56.287 0.007 0.000 0.929 239 K CB -0.312 32.199 32.500 0.018 0.000 0.714 239 K HN 0.305 nan 8.250 nan 0.000 0.443 240 R N -0.580 119.950 120.500 0.050 0.000 2.091 240 R HA -0.223 4.116 4.340 -0.001 0.000 0.238 240 R C 2.329 178.689 176.300 0.099 0.000 1.136 240 R CA 1.878 58.022 56.100 0.073 0.000 0.959 240 R CB -0.579 29.778 30.300 0.094 0.000 0.856 240 R HN 0.407 nan 8.270 nan 0.000 0.437 241 Y N 1.007 121.296 120.300 -0.018 0.000 2.097 241 Y HA -0.232 4.317 4.550 -0.001 0.000 0.282 241 Y C 1.936 177.695 175.900 -0.234 0.000 1.152 241 Y CA 2.039 60.068 58.100 -0.118 0.000 1.136 241 Y CB -0.237 38.002 38.460 -0.367 0.000 0.975 241 Y HN 0.049 nan 8.280 nan 0.000 0.498 242 L N -0.383 120.720 121.223 -0.200 0.000 2.042 242 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 242 L C 2.368 179.056 176.870 -0.303 0.000 1.076 242 L CA 1.318 55.942 54.840 -0.360 0.000 0.749 242 L CB -0.595 41.309 42.059 -0.257 0.000 0.893 242 L HN 0.321 nan 8.230 nan 0.000 0.432 243 L N -1.275 119.847 121.223 -0.168 0.000 2.156 243 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 243 L C 2.582 179.376 176.870 -0.126 0.000 1.095 243 L CA 1.106 55.879 54.840 -0.112 0.000 0.770 243 L CB -0.930 41.100 42.059 -0.049 0.000 0.914 243 L HN 0.235 nan 8.230 nan 0.000 0.439 244 T N -0.245 114.221 114.554 -0.146 0.000 2.622 244 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 244 T C 2.045 176.616 174.700 -0.215 0.000 1.047 244 T CA 1.573 63.594 62.100 -0.132 0.000 1.159 244 T CB -0.343 68.483 68.868 -0.069 0.000 0.863 244 T HN 0.036 nan 8.240 nan 0.000 0.422 245 V N 1.747 121.423 119.914 -0.397 0.000 2.282 245 V HA -0.201 3.919 4.120 -0.001 0.000 0.249 245 V C 2.619 178.601 176.094 -0.188 0.000 1.057 245 V CA 1.555 63.621 62.300 -0.390 0.000 1.032 245 V CB -0.550 30.914 31.823 -0.597 0.000 0.645 245 V HN 0.441 nan 8.190 nan 0.000 0.447 246 M N -0.536 118.972 119.600 -0.153 0.000 2.279 246 M HA -0.091 4.389 4.480 -0.001 0.000 0.264 246 M C 2.300 178.603 176.300 0.005 0.000 1.062 246 M CA 1.890 57.175 55.300 -0.026 0.000 1.099 246 M CB -1.502 31.087 32.600 -0.019 0.000 1.394 246 M HN 0.430 nan 8.290 nan 0.000 0.426 247 A N 0.050 122.850 122.820 -0.033 0.000 1.930 247 A HA 0.050 4.369 4.320 -0.001 0.000 0.217 247 A C 2.436 180.046 177.584 0.044 0.000 1.175 247 A CA 1.847 53.880 52.037 -0.007 0.000 0.627 247 A CB -0.749 18.228 19.000 -0.040 0.000 0.815 247 A HN 0.450 nan 8.150 nan 0.000 0.443 248 A N -0.002 122.835 122.820 0.029 0.000 1.873 248 A HA 0.186 4.505 4.320 -0.001 0.000 0.215 248 A C 2.525 180.214 177.584 0.175 0.000 1.186 248 A CA 2.041 54.129 52.037 0.086 0.000 0.616 248 A CB -1.118 17.868 19.000 -0.023 0.000 0.823 248 A HN 1.064 nan 8.150 nan 0.000 0.442 249 A N -0.126 122.790 122.820 0.159 0.000 1.940 249 A HA 0.110 4.430 4.320 -0.001 0.000 0.219 249 A C 2.481 180.286 177.584 0.369 0.000 1.176 249 A CA 2.224 54.434 52.037 0.289 0.000 0.631 249 A CB -0.984 18.173 19.000 0.261 0.000 0.814 249 A HN 1.076 nan 8.150 nan 0.000 0.446 250 A N -0.438 122.526 122.820 0.240 0.000 1.902 250 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 250 A C 2.130 179.872 177.584 0.263 0.000 1.181 250 A CA 1.919 54.091 52.037 0.225 0.000 0.623 250 A CB -0.456 18.615 19.000 0.119 0.000 0.818 250 A HN 0.538 nan 8.150 nan 0.000 0.443 251 K N -0.311 120.222 120.400 0.222 0.000 2.063 251 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 251 K C 2.214 178.981 176.600 0.278 0.000 1.048 251 K CA 1.238 57.653 56.287 0.213 0.000 0.928 251 K CB -0.361 32.252 32.500 0.189 0.000 0.713 251 K HN 0.390 nan 8.250 nan 0.000 0.442 252 A N 0.641 123.655 122.820 0.323 0.000 1.884 252 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 252 A C 1.908 179.767 177.584 0.458 0.000 1.197 252 A CA 1.689 53.924 52.037 0.330 0.000 0.637 252 A CB -0.974 18.197 19.000 0.285 0.000 0.827 252 A HN 0.401 nan 8.150 nan 0.000 0.450 253 F N -0.539 119.622 119.950 0.352 0.000 2.699 253 F HA 0.025 4.552 4.527 -0.001 0.000 0.298 253 F C 2.134 177.985 175.800 0.085 0.000 1.154 253 F CA 1.231 59.345 58.000 0.190 0.000 1.457 253 F CB 0.073 39.105 39.000 0.053 0.000 1.106 253 F HN 0.147 nan 8.300 nan 0.000 0.585 254 K N -1.245 119.323 120.400 0.281 0.000 2.314 254 K HA -0.065 4.254 4.320 -0.001 0.000 0.198 254 K C 0.811 177.494 176.600 0.138 0.000 1.045 254 K CA 0.044 56.426 56.287 0.158 0.000 0.988 254 K CB -0.052 32.524 32.500 0.126 0.000 0.783 254 K HN 0.066 nan 8.250 nan 0.000 0.484 255 H N 1.195 120.348 119.070 0.139 0.000 3.001 255 H HA -0.012 4.544 4.556 -0.001 0.000 0.334 255 H C -2.006 173.371 175.328 0.080 0.000 1.034 255 H CA -1.054 55.069 56.048 0.126 0.000 1.420 255 H CB 1.297 31.168 29.762 0.181 0.000 1.405 255 H HN -0.059 nan 8.280 nan 0.000 0.593 256 P HA -0.032 nan 4.420 nan 0.000 0.239 256 P C 1.307 178.710 177.300 0.172 0.000 1.184 256 P CA 0.535 63.670 63.100 0.059 0.000 0.760 256 P CB 0.289 31.972 31.700 -0.029 0.000 0.884 257 S N -0.072 115.884 115.700 0.427 0.000 2.374 257 S HA -0.181 4.289 4.470 -0.001 0.000 0.227 257 S C 1.734 176.397 174.600 0.104 0.000 1.037 257 S CA 1.048 59.418 58.200 0.285 0.000 1.024 257 S CB -0.983 62.414 63.200 0.328 0.000 0.861 257 S HN 0.226 nan 8.310 nan 0.000 0.456 258 I N 0.897 121.439 120.570 -0.046 0.000 2.928 258 I HA -0.047 4.123 4.170 -0.001 0.000 0.266 258 I C 0.476 176.460 176.117 -0.222 0.000 1.234 258 I CA 0.499 61.562 61.300 -0.394 0.000 1.483 258 I CB -0.003 37.472 38.000 -0.876 0.000 1.097 258 I HN 0.109 nan 8.210 nan 0.000 0.455 259 R N 0.754 121.194 120.500 -0.100 0.000 4.000 259 R HA -0.219 4.121 4.340 -0.001 0.000 0.362 259 R C -0.783 175.469 176.300 -0.080 0.000 1.183 259 R CA 0.776 56.837 56.100 -0.064 0.000 1.011 259 R CB -2.988 27.286 30.300 -0.043 0.000 1.501 259 R HN 0.494 nan 8.270 nan 0.000 0.553 260 N N 0.013 118.641 118.700 -0.122 0.000 2.260 260 N HA 0.358 5.097 4.740 -0.001 0.000 0.293 260 N C -2.917 172.523 175.510 -0.118 0.000 1.058 260 N CA -1.558 51.425 53.050 -0.113 0.000 0.824 260 N CB 2.408 40.817 38.487 -0.129 0.000 1.551 260 N HN -0.233 nan 8.380 nan 0.000 0.475 261 P HA 0.190 nan 4.420 nan 0.000 0.280 261 P C -1.208 175.992 177.300 -0.166 0.000 1.386 261 P CA -0.231 62.799 63.100 -0.116 0.000 0.899 261 P CB 0.623 32.256 31.700 -0.111 0.000 1.098 262 V N 2.876 122.710 119.914 -0.134 0.000 2.443 262 V HA 0.331 4.450 4.120 -0.001 0.000 0.293 262 V C 0.115 176.147 176.094 -0.104 0.000 1.021 262 V CA -0.403 61.811 62.300 -0.144 0.000 0.848 262 V CB 1.875 33.612 31.823 -0.143 0.000 0.998 262 V HN 0.300 nan 8.190 nan 0.000 0.424 263 S N 5.391 120.987 115.700 -0.173 0.000 2.448 263 S HA 0.566 5.036 4.470 -0.001 0.000 0.320 263 S C -0.363 174.251 174.600 0.024 0.000 1.071 263 S CA -0.417 57.748 58.200 -0.057 0.000 1.113 263 S CB 0.943 64.112 63.200 -0.052 0.000 0.972 263 S HN 0.516 nan 8.310 nan 0.000 0.465 264 L N 4.742 125.974 121.223 0.014 0.000 2.361 264 L HA 0.386 4.726 4.340 -0.001 0.000 0.278 264 L C -0.456 176.459 176.870 0.075 0.000 1.113 264 L CA 0.351 55.201 54.840 0.017 0.000 0.849 264 L CB 0.716 42.768 42.059 -0.012 0.000 1.155 264 L HN 0.379 nan 8.230 nan 0.000 0.452 265 V N 5.112 125.085 119.914 0.099 0.000 2.588 265 V HA 0.407 4.527 4.120 -0.001 0.000 0.304 265 V C -0.526 175.618 176.094 0.084 0.000 1.042 265 V CA -0.805 61.557 62.300 0.103 0.000 0.877 265 V CB 2.395 34.307 31.823 0.148 0.000 0.996 265 V HN 0.321 nan 8.190 nan 0.000 0.425 266 V N 4.797 124.748 119.914 0.063 0.000 2.348 266 V HA 0.244 4.364 4.120 -0.001 0.000 0.270 266 V C 1.236 177.364 176.094 0.058 0.000 1.037 266 V CA 0.398 62.730 62.300 0.054 0.000 0.872 266 V CB 1.039 32.883 31.823 0.035 0.000 1.002 266 V HN 1.092 nan 8.190 nan 0.000 0.464 267 T N 2.118 116.713 114.554 0.068 0.000 3.040 267 T HA 0.277 4.626 4.350 -0.001 0.000 0.252 267 T C 0.770 175.507 174.700 0.063 0.000 1.064 267 T CA 0.109 62.253 62.100 0.074 0.000 1.110 267 T CB 0.384 69.315 68.868 0.104 0.000 0.921 267 T HN 0.466 nan 8.240 nan 0.000 0.480 268 R N 0.120 120.644 120.500 0.041 0.000 2.604 268 R HA 0.693 5.032 4.340 -0.001 0.000 0.281 268 R C -2.059 174.243 176.300 0.003 0.000 1.020 268 R CA -0.701 55.411 56.100 0.021 0.000 0.899 268 R CB 2.488 32.796 30.300 0.013 0.000 1.205 268 R HN 0.209 nan 8.270 nan 0.000 0.450 269 L N 3.345 124.582 121.223 0.024 0.000 2.404 269 L HA 0.544 4.883 4.340 -0.001 0.000 0.272 269 L C -1.545 175.359 176.870 0.056 0.000 0.980 269 L CA -0.812 54.050 54.840 0.035 0.000 0.836 269 L CB 1.886 43.962 42.059 0.028 0.000 1.238 269 L HN 0.353 nan 8.230 nan 0.000 0.408 270 V N 6.103 126.069 119.914 0.086 0.000 2.448 270 V HA 0.461 4.581 4.120 -0.001 0.000 0.295 270 V C 0.003 176.170 176.094 0.121 0.000 1.025 270 V CA -0.388 61.986 62.300 0.123 0.000 0.859 270 V CB 1.876 33.818 31.823 0.198 0.000 0.988 270 V HN 0.565 nan 8.190 nan 0.000 0.431 271 I N 5.843 126.471 120.570 0.095 0.000 2.330 271 I HA 0.373 4.542 4.170 -0.001 0.000 0.289 271 I C 0.029 176.190 176.117 0.074 0.000 1.001 271 I CA -0.170 61.173 61.300 0.073 0.000 1.193 271 I CB 1.241 39.272 38.000 0.052 0.000 1.345 271 I HN 0.439 nan 8.210 nan 0.000 0.461 278 G N 2.954 111.667 108.800 -0.146 0.000 2.793 278 G HA2 0.595 4.555 3.960 -0.001 0.000 0.248 278 G HA3 0.595 4.555 3.960 -0.001 0.000 0.248 278 G C -2.851 171.697 174.900 -0.586 0.000 1.198 278 G CA -0.521 44.243 45.100 -0.560 0.000 0.865 278 G HN 0.360 nan 8.290 nan 0.000 0.534 279 P HA 0.284 nan 4.420 nan 0.000 0.277 279 P C -1.027 176.176 177.300 -0.163 0.000 1.240 279 P CA -0.277 62.629 63.100 -0.323 0.000 0.798 279 P CB 1.043 32.633 31.700 -0.182 0.000 0.979 280 Q N 1.152 120.918 119.800 -0.057 0.000 2.263 280 Q HA 0.203 4.543 4.340 -0.001 0.000 0.270 280 Q C -0.255 175.720 176.000 -0.042 0.000 1.104 280 Q CA 0.087 55.867 55.803 -0.040 0.000 0.909 280 Q CB 0.139 28.873 28.738 -0.007 0.000 1.214 280 Q HN 0.212 nan 8.270 nan 0.000 0.400 281 V N 2.153 122.030 119.914 -0.062 0.000 2.417 281 V HA 0.839 4.959 4.120 -0.001 0.000 0.291 281 V C 0.568 176.633 176.094 -0.049 0.000 1.024 281 V CA -0.369 61.892 62.300 -0.065 0.000 0.861 281 V CB 1.613 33.380 31.823 -0.094 0.000 0.985 281 V HN 0.886 nan 8.190 nan 0.000 0.436 282 G N 4.624 113.399 108.800 -0.041 0.000 2.782 282 G HA2 0.559 4.519 3.960 -0.001 0.000 0.304 282 G HA3 0.559 4.519 3.960 -0.001 0.000 0.304 282 G C -2.672 172.208 174.900 -0.033 0.000 1.315 282 G CA -0.684 44.397 45.100 -0.033 0.000 0.791 282 G HN 0.412 nan 8.290 nan 0.000 0.519 283 P HA 0.017 nan 4.420 nan 0.000 0.216 283 P C 1.197 178.483 177.300 -0.023 0.000 1.153 283 P CA 0.946 64.030 63.100 -0.026 0.000 0.848 283 P CB 0.138 31.826 31.700 -0.020 0.000 0.787 284 S N -0.633 115.057 115.700 -0.016 0.000 2.506 284 S HA 0.266 4.736 4.470 -0.001 0.000 0.291 284 S C 1.443 176.035 174.600 -0.012 0.000 1.230 284 S CA -0.008 58.185 58.200 -0.011 0.000 1.107 284 S CB -0.252 62.945 63.200 -0.005 0.000 0.942 284 S HN 0.111 nan 8.310 nan 0.000 0.502 285 A N 6.116 128.928 122.820 -0.014 0.000 1.877 285 A HA 0.079 4.399 4.320 -0.001 0.000 0.216 285 A C 2.460 180.043 177.584 -0.002 0.000 1.186 285 A CA 1.743 53.771 52.037 -0.015 0.000 0.620 285 A CB -1.435 17.556 19.000 -0.015 0.000 0.822 285 A HN 1.236 nan 8.150 nan 0.000 0.443 286 A N -0.886 121.936 122.820 0.002 0.000 1.892 286 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 286 A C 2.208 179.803 177.584 0.018 0.000 1.188 286 A CA 2.092 54.134 52.037 0.009 0.000 0.631 286 A CB -0.635 18.368 19.000 0.006 0.000 0.822 286 A HN 0.663 nan 8.150 nan 0.000 0.447 287 Q N -1.278 118.531 119.800 0.014 0.000 2.083 287 Q HA -0.117 4.222 4.340 -0.001 0.000 0.198 287 Q C 2.091 178.109 176.000 0.030 0.000 0.969 287 Q CA 1.905 57.720 55.803 0.020 0.000 0.838 287 Q CB -0.177 28.568 28.738 0.012 0.000 0.900 287 Q HN 0.641 nan 8.270 nan 0.000 0.436 288 T N 1.239 115.804 114.554 0.018 0.000 2.746 288 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 288 T C 1.637 176.380 174.700 0.072 0.000 1.039 288 T CA 1.115 63.227 62.100 0.020 0.000 1.142 288 T CB -0.239 68.615 68.868 -0.024 0.000 0.866 288 T HN 0.222 nan 8.240 nan 0.000 0.444 289 L N 1.100 122.364 121.223 0.069 0.000 2.083 289 L HA 0.031 4.371 4.340 -0.001 0.000 0.209 289 L C 2.437 179.401 176.870 0.156 0.000 1.083 289 L CA 1.675 56.591 54.840 0.127 0.000 0.752 289 L CB -0.397 41.709 42.059 0.078 0.000 0.899 289 L HN 0.040 nan 8.230 nan 0.000 0.433 290 R N -1.324 119.237 120.500 0.100 0.000 2.075 290 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 290 R C 2.527 178.891 176.300 0.107 0.000 1.126 290 R CA 1.334 57.486 56.100 0.086 0.000 0.963 290 R CB -0.487 29.847 30.300 0.056 0.000 0.858 290 R HN 0.430 nan 8.270 nan 0.000 0.435 291 S N 0.131 115.903 115.700 0.120 0.000 2.368 291 S HA -0.154 4.315 4.470 -0.001 0.000 0.225 291 S C 1.589 176.322 174.600 0.221 0.000 1.030 291 S CA 1.100 59.381 58.200 0.135 0.000 0.999 291 S CB -0.202 63.054 63.200 0.094 0.000 0.844 291 S HN 0.355 nan 8.310 nan 0.000 0.459 292 F N 1.131 121.136 119.950 0.091 0.000 2.259 292 F HA 0.039 4.566 4.527 -0.001 0.000 0.298 292 F C 2.323 178.250 175.800 0.211 0.000 1.088 292 F CA 0.609 58.705 58.000 0.161 0.000 1.358 292 F CB -0.766 38.280 39.000 0.077 0.000 1.040 292 F HN 0.279 nan 8.300 nan 0.000 0.505 293 c N 0.421 119.053 118.600 0.054 0.000 2.446 293 c HA -0.053 4.516 4.570 -0.001 0.000 0.277 293 c C 3.166 177.230 174.090 -0.044 0.000 1.275 293 c CA 1.294 57.593 56.329 -0.050 0.000 1.727 293 c CB -1.639 40.892 42.510 0.035 0.000 2.010 293 c HN 0.625 nan 8.230 nan 0.000 0.486 294 A N -1.084 121.757 122.820 0.035 0.000 1.873 294 A HA -0.229 4.090 4.320 -0.001 0.000 0.215 294 A C 1.945 179.561 177.584 0.054 0.000 1.186 294 A CA 1.547 53.609 52.037 0.043 0.000 0.616 294 A CB -1.025 18.020 19.000 0.074 0.000 0.823 294 A HN 0.782 nan 8.150 nan 0.000 0.442 295 W N 1.462 122.715 121.300 -0.077 0.000 2.358 295 W HA -0.278 4.381 4.660 -0.001 0.000 0.303 295 W C 2.534 178.992 176.519 -0.102 0.000 1.208 295 W CA 2.312 59.622 57.345 -0.058 0.000 1.274 295 W CB -0.271 29.191 29.460 0.004 0.000 1.138 295 W HN 0.599 nan 8.180 nan 0.000 0.515 296 Q N 0.216 119.883 119.800 -0.222 0.000 2.096 296 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 296 Q C 2.079 177.945 176.000 -0.223 0.000 0.982 296 Q CA 2.038 57.609 55.803 -0.387 0.000 0.850 296 Q CB -0.958 27.523 28.738 -0.429 0.000 0.901 296 Q HN 0.282 nan 8.270 nan 0.000 0.422 297 R N 0.500 120.898 120.500 -0.170 0.000 2.154 297 R HA -0.142 4.197 4.340 -0.001 0.000 0.248 297 R C 2.507 178.701 176.300 -0.178 0.000 1.155 297 R CA 1.355 57.368 56.100 -0.144 0.000 0.979 297 R CB -0.749 29.486 30.300 -0.109 0.000 0.869 297 R HN 0.595 nan 8.270 nan 0.000 0.452 298 G N 0.937 109.597 108.800 -0.234 0.000 2.422 298 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 298 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 298 G C 1.347 176.108 174.900 -0.232 0.000 1.146 298 G CA 0.321 45.278 45.100 -0.238 0.000 0.769 298 G HN 0.167 nan 8.290 nan 0.000 0.547 299 L N 0.197 121.252 121.223 -0.279 0.000 2.552 299 L HA 0.096 4.436 4.340 -0.001 0.000 0.227 299 L C 1.422 178.316 176.870 0.041 0.000 1.146 299 L CA -0.178 54.583 54.840 -0.131 0.000 0.858 299 L CB -0.528 41.416 42.059 -0.191 0.000 0.969 299 L HN 0.137 nan 8.230 nan 0.000 0.451 300 N N 0.663 119.282 118.700 -0.135 0.000 2.366 300 N HA 0.175 4.914 4.740 -0.001 0.000 0.277 300 N C 0.053 175.402 175.510 -0.267 0.000 1.275 300 N CA 0.372 53.123 53.050 -0.499 0.000 0.964 300 N CB 1.026 39.043 38.487 -0.784 0.000 1.167 300 N HN 0.020 nan 8.380 nan 0.000 0.568 301 T N -2.787 111.618 114.554 -0.248 0.000 2.909 301 T HA 0.446 4.795 4.350 -0.001 0.000 0.299 301 T C -2.090 172.648 174.700 0.062 0.000 1.073 301 T CA -1.317 60.761 62.100 -0.037 0.000 0.999 301 T CB 2.224 71.113 68.868 0.035 0.000 1.098 301 T HN 0.260 nan 8.240 nan 0.000 0.477 302 P HA 0.028 nan 4.420 nan 0.000 0.217 302 P C 0.202 177.486 177.300 -0.027 0.000 1.150 302 P CA 0.930 64.030 63.100 -0.000 0.000 0.832 302 P CB 0.215 31.901 31.700 -0.023 0.000 0.787 303 E N 0.108 120.273 120.200 -0.059 0.000 2.175 303 E HA 0.092 4.441 4.350 -0.001 0.000 0.278 303 E C -0.004 176.375 176.600 -0.369 0.000 0.969 303 E CA -0.421 55.882 56.400 -0.160 0.000 0.796 303 E CB 0.623 30.262 29.700 -0.101 0.000 1.104 303 E HN -0.147 nan 8.360 nan 0.000 0.395 304 D N 1.690 121.740 120.400 -0.584 0.000 2.490 304 D HA -0.038 4.602 4.640 -0.001 0.000 0.255 304 D C 0.690 176.808 176.300 -0.302 0.000 1.248 304 D CA 0.440 53.960 54.000 -0.800 0.000 0.887 304 D CB -0.032 40.439 40.800 -0.548 0.000 0.978 304 D HN 0.294 nan 8.370 nan 0.000 0.491 305 S N -0.875 114.711 115.700 -0.189 0.000 2.613 305 S HA 0.048 4.518 4.470 -0.001 0.000 0.235 305 S C 0.113 174.690 174.600 -0.039 0.000 1.073 305 S CA -0.418 57.728 58.200 -0.090 0.000 0.899 305 S CB 0.140 63.294 63.200 -0.078 0.000 0.818 305 S HN 0.047 nan 8.310 nan 0.000 0.484 306 D N 3.862 124.251 120.400 -0.017 0.000 2.488 306 D HA 0.129 4.769 4.640 -0.001 0.000 0.238 306 D C -1.511 174.816 176.300 0.046 0.000 1.138 306 D CA -1.177 52.835 54.000 0.021 0.000 0.873 306 D CB 0.671 41.495 40.800 0.040 0.000 1.183 306 D HN 0.220 nan 8.370 nan 0.000 0.458 307 P HA -0.141 nan 4.420 nan 0.000 0.226 307 P C 0.359 177.709 177.300 0.084 0.000 1.146 307 P CA 0.887 64.016 63.100 0.050 0.000 0.773 307 P CB 0.444 32.164 31.700 0.033 0.000 0.772 308 D N -1.806 118.648 120.400 0.091 0.000 2.271 308 D HA -0.053 4.587 4.640 -0.001 0.000 0.206 308 D C 0.838 177.238 176.300 0.167 0.000 0.967 308 D CA 0.371 54.441 54.000 0.117 0.000 0.867 308 D CB -0.724 40.126 40.800 0.083 0.000 0.960 308 D HN 0.313 nan 8.370 nan 0.000 0.509 309 H N -0.198 118.883 119.070 0.018 0.000 2.948 309 H HA 0.103 4.659 4.556 -0.001 0.000 0.351 309 H C -0.503 174.847 175.328 0.036 0.000 1.079 309 H CA 0.335 56.333 56.048 -0.083 0.000 1.407 309 H CB 0.109 29.803 29.762 -0.112 0.000 1.373 309 H HN -0.153 nan 8.280 nan 0.000 0.605 310 F N 1.353 121.050 119.950 -0.421 0.000 2.588 310 F HA 0.325 4.852 4.527 -0.001 0.000 0.310 310 F C -0.153 175.526 175.800 -0.202 0.000 1.082 310 F CA -1.139 56.760 58.000 -0.169 0.000 0.929 310 F CB 1.381 40.313 39.000 -0.113 0.000 1.254 310 F HN 0.405 nan 8.300 nan 0.000 0.455 311 D N 0.193 120.707 120.400 0.189 0.000 2.333 311 D HA 0.091 4.730 4.640 -0.001 0.000 0.208 311 D C 0.322 176.697 176.300 0.126 0.000 0.984 311 D CA 0.982 55.053 54.000 0.118 0.000 0.873 311 D CB 0.826 41.689 40.800 0.106 0.000 0.935 311 D HN 0.567 nan 8.370 nan 0.000 0.521 312 T N -0.641 114.052 114.554 0.232 0.000 2.840 312 T HA 0.585 4.935 4.350 -0.001 0.000 0.317 312 T C -1.991 172.809 174.700 0.165 0.000 1.401 312 T CA -0.624 61.578 62.100 0.169 0.000 1.028 312 T CB 1.909 70.818 68.868 0.067 0.000 1.317 312 T HN -0.056 nan 8.240 nan 0.000 0.495 313 A N 3.235 126.133 122.820 0.130 0.000 2.356 313 A HA 0.858 5.177 4.320 -0.001 0.000 0.310 313 A C -1.099 176.658 177.584 0.288 0.000 1.075 313 A CA -0.607 51.494 52.037 0.108 0.000 0.746 313 A CB 0.695 19.690 19.000 -0.009 0.000 1.221 313 A HN 0.761 nan 8.150 nan 0.000 0.443 314 I N 2.743 123.460 120.570 0.245 0.000 2.436 314 I HA 0.362 4.531 4.170 -0.001 0.000 0.289 314 I C -0.905 175.182 176.117 -0.050 0.000 1.010 314 I CA -0.765 60.585 61.300 0.084 0.000 1.098 314 I CB 1.869 39.870 38.000 0.002 0.000 1.266 314 I HN 0.582 nan 8.210 nan 0.000 0.434 315 L N 7.239 128.153 121.223 -0.516 0.000 2.272 315 L HA 0.578 4.917 4.340 -0.001 0.000 0.289 315 L C -1.429 175.133 176.870 -0.514 0.000 1.032 315 L CA 0.209 54.637 54.840 -0.687 0.000 0.810 315 L CB 0.630 41.761 42.059 -1.548 0.000 1.205 315 L HN 0.271 nan 8.230 nan 0.000 0.422 316 F N 3.554 123.388 119.950 -0.194 0.000 2.415 316 F HA 0.623 5.150 4.527 -0.001 0.000 0.348 316 F C 0.722 176.449 175.800 -0.122 0.000 1.119 316 F CA -0.227 57.704 58.000 -0.116 0.000 1.069 316 F CB 1.958 40.933 39.000 -0.041 0.000 1.124 316 F HN 0.540 nan 8.300 nan 0.000 0.472 317 T N 2.387 116.952 114.554 0.018 0.000 2.906 317 T HA 0.383 4.732 4.350 -0.001 0.000 0.295 317 T C 0.746 175.427 174.700 -0.032 0.000 1.075 317 T CA -0.746 61.339 62.100 -0.026 0.000 1.005 317 T CB 1.308 70.119 68.868 -0.095 0.000 1.136 317 T HN 0.528 nan 8.240 nan 0.000 0.498 318 R N 1.213 121.676 120.500 -0.062 0.000 2.300 318 R HA 0.121 4.461 4.340 -0.001 0.000 0.199 318 R C 0.545 176.774 176.300 -0.118 0.000 0.920 318 R CA -0.013 56.007 56.100 -0.133 0.000 1.046 318 R CB -0.573 29.611 30.300 -0.193 0.000 0.984 318 R HN 0.585 nan 8.270 nan 0.000 0.493 319 Q N 2.460 122.207 119.800 -0.087 0.000 2.262 319 Q HA -0.105 4.234 4.340 -0.001 0.000 0.298 319 Q C -0.641 175.312 176.000 -0.078 0.000 1.083 319 Q CA 0.321 56.078 55.803 -0.077 0.000 0.962 319 Q CB 0.278 28.973 28.738 -0.071 0.000 1.104 319 Q HN -0.105 nan 8.270 nan 0.000 0.376 320 D N 4.645 125.002 120.400 -0.071 0.000 2.346 320 D HA 0.050 4.690 4.640 -0.001 0.000 0.267 320 D C -0.659 175.610 176.300 -0.052 0.000 1.320 320 D CA 0.154 54.116 54.000 -0.064 0.000 0.951 320 D CB -0.039 40.728 40.800 -0.054 0.000 1.079 320 D HN 0.574 nan 8.370 nan 0.000 0.509 321 L N 3.068 124.258 121.223 -0.053 0.000 2.397 321 L HA 0.305 4.645 4.340 -0.001 0.000 0.271 321 L C 0.096 176.946 176.870 -0.033 0.000 1.148 321 L CA -0.633 54.180 54.840 -0.045 0.000 0.825 321 L CB 1.069 43.098 42.059 -0.050 0.000 1.117 321 L HN 0.375 nan 8.230 nan 0.000 0.456 322 C N 1.673 120.957 119.300 -0.025 0.000 2.712 322 C HA 0.719 5.178 4.460 -0.001 0.000 0.308 322 C C 0.885 175.868 174.990 -0.012 0.000 1.201 322 C CA -0.754 58.253 59.018 -0.018 0.000 1.554 322 C CB 1.211 28.942 27.740 -0.016 0.000 2.117 322 C HN 0.970 nan 8.230 nan 0.000 0.480 323 G N 0.807 109.602 108.800 -0.008 0.000 2.509 323 G HA2 0.422 4.382 3.960 -0.001 0.000 0.269 323 G HA3 0.422 4.382 3.960 -0.001 0.000 0.269 323 G C 1.062 175.961 174.900 -0.002 0.000 1.416 323 G CA -0.121 44.978 45.100 -0.003 0.000 1.052 323 G HN 0.573 nan 8.290 nan 0.000 0.542 324 V N -0.061 119.854 119.914 0.001 0.000 2.287 324 V HA -0.156 3.964 4.120 -0.001 0.000 0.248 324 V C 2.761 178.856 176.094 0.000 0.000 1.053 324 V CA 2.700 65.001 62.300 0.001 0.000 1.027 324 V CB -0.272 31.553 31.823 0.003 0.000 0.646 324 V HN 0.586 nan 8.190 nan 0.000 0.447 325 S N -3.084 112.616 115.700 0.000 0.000 2.613 325 S HA 0.146 4.616 4.470 -0.001 0.000 0.235 325 S C 0.773 175.372 174.600 -0.002 0.000 1.073 325 S CA 0.491 58.691 58.200 -0.000 0.000 0.899 325 S CB 0.875 64.076 63.200 0.001 0.000 0.818 325 S HN 0.591 nan 8.310 nan 0.000 0.484 326 T N -0.721 113.831 114.554 -0.003 0.000 2.907 326 T HA 0.354 4.703 4.350 -0.001 0.000 0.290 326 T C -0.200 174.495 174.700 -0.008 0.000 1.066 326 T CA -0.492 61.605 62.100 -0.005 0.000 1.012 326 T CB 1.471 70.335 68.868 -0.006 0.000 1.184 326 T HN 0.133 nan 8.240 nan 0.000 0.522 327 C N 1.752 121.046 119.300 -0.010 0.000 2.855 327 C HA 0.262 4.721 4.460 -0.001 0.000 0.279 327 C C 1.894 176.873 174.990 -0.019 0.000 1.270 327 C CA -0.489 58.520 59.018 -0.015 0.000 1.702 327 C CB -1.100 26.631 27.740 -0.015 0.000 1.949 327 C HN 0.811 nan 8.230 nan 0.000 0.618 328 D N 1.178 121.568 120.400 -0.016 0.000 2.178 328 D HA -0.073 4.567 4.640 -0.001 0.000 0.201 328 D C 0.953 177.237 176.300 -0.027 0.000 0.980 328 D CA 1.003 54.991 54.000 -0.020 0.000 0.842 328 D CB -0.393 40.395 40.800 -0.019 0.000 0.948 328 D HN 0.384 nan 8.370 nan 0.000 0.472 329 T N 1.175 115.716 114.554 -0.022 0.000 2.781 329 T HA -0.077 4.273 4.350 -0.001 0.000 0.270 329 T C 1.464 176.147 174.700 -0.028 0.000 1.022 329 T CA 0.393 62.481 62.100 -0.019 0.000 1.144 329 T CB 0.679 69.540 68.868 -0.012 0.000 1.039 329 T HN 0.088 nan 8.240 nan 0.000 0.494 330 L N 1.925 123.132 121.223 -0.027 0.000 2.781 330 L HA 0.417 4.757 4.340 -0.001 0.000 0.245 330 L C 1.228 178.083 176.870 -0.025 0.000 1.118 330 L CA -0.069 54.752 54.840 -0.032 0.000 0.918 330 L CB 0.424 42.462 42.059 -0.036 0.000 1.246 330 L HN 0.859 nan 8.230 nan 0.000 0.526 331 G N -0.237 108.561 108.800 -0.003 0.000 2.466 331 G HA2 0.506 4.466 3.960 -0.001 0.000 0.291 331 G HA3 0.506 4.466 3.960 -0.001 0.000 0.291 331 G C -1.895 173.029 174.900 0.039 0.000 1.460 331 G CA -0.403 44.699 45.100 0.004 0.000 0.791 331 G HN -0.188 nan 8.290 nan 0.000 0.505 332 M N -0.131 119.486 119.600 0.028 0.000 2.520 332 M HA 0.715 5.194 4.480 -0.001 0.000 0.280 332 M C -1.617 174.702 176.300 0.032 0.000 1.232 332 M CA -0.627 54.691 55.300 0.029 0.000 0.892 332 M CB 2.353 34.956 32.600 0.005 0.000 1.728 332 M HN 1.847 nan 8.290 nan 0.000 0.475 333 A N 2.162 124.983 122.820 0.003 0.000 2.583 333 A HA 0.550 4.870 4.320 -0.001 0.000 0.298 333 A C -1.919 175.632 177.584 -0.054 0.000 1.055 333 A CA -0.815 51.231 52.037 0.015 0.000 0.714 333 A CB 1.205 20.250 19.000 0.075 0.000 1.277 333 A HN 0.717 nan 8.150 nan 0.000 0.406 334 D N 0.463 120.848 120.400 -0.025 0.000 2.368 334 D HA 0.408 5.048 4.640 -0.001 0.000 0.240 334 D C 0.153 176.418 176.300 -0.058 0.000 1.169 334 D CA 0.294 54.265 54.000 -0.050 0.000 0.906 334 D CB 1.201 41.991 40.800 -0.016 0.000 1.187 334 D HN 0.282 nan 8.370 nan 0.000 0.435 335 V N 0.391 120.258 119.914 -0.079 0.000 2.439 335 V HA 0.537 4.656 4.120 -0.001 0.000 0.282 335 V C 0.943 176.972 176.094 -0.108 0.000 1.039 335 V CA -0.313 61.938 62.300 -0.082 0.000 0.913 335 V CB 0.871 32.645 31.823 -0.081 0.000 0.983 335 V HN 0.812 nan 8.190 nan 0.000 0.460 336 G N 3.823 112.497 108.800 -0.210 0.000 2.417 336 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.291 336 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.291 336 G C 0.304 175.227 174.900 0.038 0.000 1.094 336 G CA 0.399 45.302 45.100 -0.329 0.000 1.146 336 G HN 1.368 nan 8.290 nan 0.000 0.519 337 T N -3.742 110.847 114.554 0.059 0.000 3.192 337 T HA 0.330 4.680 4.350 -0.001 0.000 0.295 337 T C 1.896 176.638 174.700 0.070 0.000 0.947 337 T CA 1.078 63.231 62.100 0.088 0.000 0.916 337 T CB 0.773 69.660 68.868 0.032 0.000 1.169 337 T HN 0.993 nan 8.240 nan 0.000 0.540 338 V N 1.159 121.108 119.914 0.058 0.000 2.370 338 V HA -0.161 3.959 4.120 -0.001 0.000 0.252 338 V C 1.887 177.933 176.094 -0.080 0.000 1.068 338 V CA 1.990 64.222 62.300 -0.113 0.000 1.061 338 V CB -0.540 31.038 31.823 -0.408 0.000 0.656 338 V HN 0.821 nan 8.190 nan 0.000 0.455 339 c N 0.167 118.735 118.600 -0.052 0.000 2.778 339 c HA 0.314 4.883 4.570 -0.001 0.000 0.294 339 c C 0.519 174.604 174.090 -0.008 0.000 1.331 339 c CA -0.690 55.567 56.329 -0.120 0.000 1.741 339 c CB -1.028 41.235 42.510 -0.412 0.000 2.106 339 c HN 0.572 nan 8.230 nan 0.000 0.603 340 D N 1.827 122.249 120.400 0.036 0.000 2.467 340 D HA 0.187 4.826 4.640 -0.001 0.000 0.220 340 D C -1.378 174.933 176.300 0.019 0.000 1.103 340 D CA -1.877 52.155 54.000 0.053 0.000 0.886 340 D CB 1.273 42.117 40.800 0.074 0.000 1.025 340 D HN 0.150 nan 8.370 nan 0.000 0.514 341 P HA -0.063 nan 4.420 nan 0.000 0.229 341 P C 0.609 177.878 177.300 -0.050 0.000 1.150 341 P CA 0.463 63.531 63.100 -0.055 0.000 0.765 341 P CB 0.373 32.022 31.700 -0.087 0.000 0.783 342 A N -0.566 122.242 122.820 -0.019 0.000 2.288 342 A HA 0.189 4.508 4.320 -0.001 0.000 0.216 342 A C 2.050 179.633 177.584 -0.001 0.000 1.199 342 A CA 0.037 52.063 52.037 -0.017 0.000 0.891 342 A CB 0.042 19.036 19.000 -0.009 0.000 0.923 342 A HN 0.045 nan 8.150 nan 0.000 0.500 343 R N -1.066 119.441 120.500 0.012 0.000 2.487 343 R HA 0.173 4.512 4.340 -0.001 0.000 0.272 343 R C 0.594 176.911 176.300 0.029 0.000 0.928 343 R CA 0.396 56.510 56.100 0.023 0.000 1.077 343 R CB 0.389 30.707 30.300 0.030 0.000 1.265 343 R HN 0.259 nan 8.270 nan 0.000 0.537 344 S N 1.456 117.173 115.700 0.028 0.000 4.069 344 S HA 0.146 4.615 4.470 -0.001 0.000 0.192 344 S C -0.005 174.634 174.600 0.065 0.000 1.441 344 S CA -0.495 57.726 58.200 0.034 0.000 0.994 344 S CB -0.799 62.415 63.200 0.024 0.000 1.456 344 S HN 0.252 nan 8.310 nan 0.000 0.458 345 c N 1.325 119.974 118.600 0.082 0.000 2.630 345 c HA 1.026 5.596 4.570 -0.001 0.000 0.346 345 c C 0.224 174.415 174.090 0.168 0.000 1.245 345 c CA -1.043 55.383 56.329 0.162 0.000 1.804 345 c CB 0.702 43.325 42.510 0.187 0.000 2.279 345 c HN 0.707 nan 8.230 nan 0.000 0.498 346 A N 0.922 123.876 122.820 0.223 0.000 2.547 346 A HA 0.832 5.152 4.320 -0.001 0.000 0.297 346 A C -0.972 176.605 177.584 -0.011 0.000 1.056 346 A CA -0.460 51.639 52.037 0.102 0.000 0.688 346 A CB 0.880 19.920 19.000 0.067 0.000 1.282 346 A HN 1.222 nan 8.150 nan 0.000 0.400 347 I N -0.539 119.978 120.570 -0.087 0.000 2.493 347 I HA 0.910 5.079 4.170 -0.001 0.000 0.298 347 I C -1.163 174.809 176.117 -0.241 0.000 0.998 347 I CA -1.087 60.064 61.300 -0.248 0.000 1.137 347 I CB 2.006 39.880 38.000 -0.209 0.000 1.310 347 I HN 0.255 nan 8.210 nan 0.000 0.445 348 V N 4.337 124.025 119.914 -0.377 0.000 2.638 348 V HA 0.337 4.457 4.120 -0.001 0.000 0.306 348 V C -0.207 175.769 176.094 -0.196 0.000 1.052 348 V CA -0.557 61.555 62.300 -0.314 0.000 0.885 348 V CB 1.711 33.200 31.823 -0.558 0.000 0.999 348 V HN 0.887 nan 8.190 nan 0.000 0.424 349 E N 2.863 123.004 120.200 -0.098 0.000 2.259 349 E HA 0.169 4.518 4.350 -0.001 0.000 0.281 349 E C -0.902 175.692 176.600 -0.009 0.000 1.037 349 E CA -0.517 55.847 56.400 -0.061 0.000 0.854 349 E CB 0.945 30.604 29.700 -0.068 0.000 1.051 349 E HN 0.730 nan 8.360 nan 0.000 0.409 350 D N 4.063 124.474 120.400 0.018 0.000 2.393 350 D HA 0.007 4.647 4.640 -0.001 0.000 0.232 350 D C -0.373 175.871 176.300 -0.093 0.000 1.192 350 D CA -0.360 53.675 54.000 0.059 0.000 0.882 350 D CB 0.629 41.518 40.800 0.148 0.000 1.038 350 D HN 0.444 nan 8.370 nan 0.000 0.499 351 D N 2.846 123.192 120.400 -0.090 0.000 2.501 351 D HA 0.326 4.966 4.640 -0.001 0.000 0.226 351 D C 0.795 176.984 176.300 -0.185 0.000 1.198 351 D CA -0.457 53.427 54.000 -0.193 0.000 0.830 351 D CB 0.095 40.787 40.800 -0.179 0.000 1.014 351 D HN 0.497 nan 8.370 nan 0.000 0.496 352 G N 0.082 108.840 108.800 -0.070 0.000 2.316 352 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.349 352 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.349 352 G C 0.187 175.107 174.900 0.033 0.000 1.274 352 G CA -0.366 44.730 45.100 -0.006 0.000 1.018 352 G HN 0.106 nan 8.290 nan 0.000 0.486 353 L N 1.407 122.603 121.223 -0.045 0.000 2.353 353 L HA -0.096 4.244 4.340 -0.001 0.000 0.220 353 L C 3.124 179.813 176.870 -0.301 0.000 1.133 353 L CA 1.967 56.686 54.840 -0.201 0.000 0.798 353 L CB -0.353 41.593 42.059 -0.189 0.000 0.922 353 L HN 0.789 nan 8.230 nan 0.000 0.445 354 Q N -0.042 119.648 119.800 -0.184 0.000 2.500 354 Q HA -0.129 4.210 4.340 -0.001 0.000 0.213 354 Q C 1.818 177.702 176.000 -0.193 0.000 0.974 354 Q CA 1.485 57.169 55.803 -0.198 0.000 0.918 354 Q CB -0.465 28.335 28.738 0.102 0.000 0.980 354 Q HN 0.559 nan 8.270 nan 0.000 0.505 355 S N 0.020 115.648 115.700 -0.121 0.000 2.507 355 S HA 0.126 4.596 4.470 -0.001 0.000 0.235 355 S C 1.991 176.610 174.600 0.031 0.000 0.988 355 S CA 0.532 58.740 58.200 0.013 0.000 0.944 355 S CB -0.149 63.131 63.200 0.133 0.000 0.762 355 S HN 0.488 nan 8.310 nan 0.000 0.526 356 A N 1.218 123.922 122.820 -0.193 0.000 1.969 356 A HA 0.152 4.471 4.320 -0.001 0.000 0.218 356 A C 1.717 179.291 177.584 -0.016 0.000 1.169 356 A CA 1.099 53.042 52.037 -0.157 0.000 0.635 356 A CB -0.813 17.957 19.000 -0.384 0.000 0.810 356 A HN 0.533 nan 8.150 nan 0.000 0.445 357 F N 0.420 120.420 119.950 0.083 0.000 2.187 357 F HA -0.034 4.492 4.527 -0.001 0.000 0.295 357 F C 2.670 178.517 175.800 0.078 0.000 1.091 357 F CA 1.314 59.346 58.000 0.053 0.000 1.308 357 F CB -1.511 37.491 39.000 0.003 0.000 1.030 357 F HN 0.089 nan 8.300 nan 0.000 0.487 358 T N 0.461 115.149 114.554 0.223 0.000 2.684 358 T HA -0.223 4.127 4.350 -0.001 0.000 0.267 358 T C 2.343 177.161 174.700 0.197 0.000 1.036 358 T CA 1.549 63.744 62.100 0.158 0.000 1.148 358 T CB -0.758 68.157 68.868 0.077 0.000 0.863 358 T HN 0.277 nan 8.240 nan 0.000 0.436 359 A N 1.568 124.494 122.820 0.177 0.000 1.883 359 A HA 0.059 4.379 4.320 -0.001 0.000 0.217 359 A C 2.675 180.441 177.584 0.303 0.000 1.186 359 A CA 2.055 54.203 52.037 0.186 0.000 0.624 359 A CB -1.214 17.930 19.000 0.240 0.000 0.822 359 A HN 0.532 nan 8.150 nan 0.000 0.444 360 A N -1.207 121.835 122.820 0.369 0.000 1.933 360 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 360 A C 1.968 179.828 177.584 0.460 0.000 1.175 360 A CA 2.106 54.456 52.037 0.522 0.000 0.628 360 A CB -0.877 18.371 19.000 0.412 0.000 0.814 360 A HN 0.791 nan 8.150 nan 0.000 0.444 361 H N -0.353 118.842 119.070 0.209 0.000 2.253 361 H HA -0.166 4.389 4.556 -0.001 0.000 0.296 361 H C 2.251 177.705 175.328 0.209 0.000 1.074 361 H CA 2.346 58.477 56.048 0.137 0.000 1.263 361 H CB -0.033 29.786 29.762 0.096 0.000 1.363 361 H HN 0.352 nan 8.280 nan 0.000 0.489 362 Q N 0.274 120.269 119.800 0.326 0.000 2.096 362 Q HA -0.139 4.200 4.340 -0.001 0.000 0.204 362 Q C 2.765 178.922 176.000 0.261 0.000 0.982 362 Q CA 1.431 57.405 55.803 0.285 0.000 0.850 362 Q CB -0.499 28.368 28.738 0.216 0.000 0.901 362 Q HN 0.542 nan 8.270 nan 0.000 0.422 363 L N -0.244 121.180 121.223 0.335 0.000 2.131 363 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 363 L C 2.362 179.577 176.870 0.574 0.000 1.092 363 L CA 1.106 56.197 54.840 0.418 0.000 0.759 363 L CB -0.864 41.447 42.059 0.421 0.000 0.903 363 L HN 0.279 nan 8.230 nan 0.000 0.435 364 G N -1.098 108.017 108.800 0.525 0.000 2.446 364 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 364 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 364 G C 1.387 176.347 174.900 0.101 0.000 1.168 364 G CA 0.631 45.916 45.100 0.307 0.000 0.771 364 G HN 0.342 nan 8.290 nan 0.000 0.551 365 H N 0.207 119.285 119.070 0.013 0.000 2.352 365 H HA -0.074 4.482 4.556 -0.001 0.000 0.299 365 H C 2.889 178.178 175.328 -0.065 0.000 1.097 365 H CA 1.400 57.402 56.048 -0.077 0.000 1.311 365 H CB -0.590 29.115 29.762 -0.094 0.000 1.377 365 H HN 0.194 nan 8.280 nan 0.000 0.504 366 V N 0.474 120.465 119.914 0.127 0.000 2.392 366 V HA -0.235 3.884 4.120 -0.001 0.000 0.249 366 V C 1.778 177.765 176.094 -0.178 0.000 1.059 366 V CA 1.423 63.715 62.300 -0.014 0.000 1.051 366 V CB -0.742 31.074 31.823 -0.012 0.000 0.658 366 V HN 0.197 nan 8.190 nan 0.000 0.455 367 F N 0.349 120.252 119.950 -0.079 0.000 2.725 367 F HA 0.199 4.725 4.527 -0.001 0.000 0.303 367 F C 1.332 176.728 175.800 -0.672 0.000 1.167 367 F CA 0.561 58.431 58.000 -0.218 0.000 1.403 367 F CB -0.724 38.292 39.000 0.027 0.000 1.077 367 F HN 0.276 nan 8.300 nan 0.000 0.537 368 N N 0.188 118.579 118.700 -0.515 0.000 2.818 368 N HA -0.228 4.512 4.740 -0.001 0.000 0.250 368 N C -0.312 175.152 175.510 -0.078 0.000 1.108 368 N CA 0.411 53.186 53.050 -0.458 0.000 0.745 368 N CB -1.184 36.720 38.487 -0.971 0.000 1.104 368 N HN 0.232 nan 8.380 nan 0.000 0.557 369 M N 0.506 120.059 119.600 -0.078 0.000 2.250 369 M HA 0.392 4.871 4.480 -0.001 0.000 0.344 369 M C 0.520 176.668 176.300 -0.253 0.000 1.150 369 M CA -0.186 55.009 55.300 -0.175 0.000 1.147 369 M CB 0.925 33.425 32.600 -0.165 0.000 1.498 369 M HN 0.055 nan 8.290 nan 0.000 0.461 370 L N 0.120 121.069 121.223 -0.457 0.000 2.298 370 L HA 0.500 4.840 4.340 -0.001 0.000 0.268 370 L C -0.230 176.488 176.870 -0.253 0.000 1.010 370 L CA -1.108 53.529 54.840 -0.340 0.000 0.812 370 L CB 1.087 42.921 42.059 -0.375 0.000 1.331 370 L HN 0.608 nan 8.230 nan 0.000 0.450 371 H N -0.359 118.680 119.070 -0.053 0.000 2.690 371 H HA -0.009 4.547 4.556 -0.001 0.000 0.365 371 H C -0.151 175.136 175.328 -0.069 0.000 1.142 371 H CA -0.568 55.468 56.048 -0.021 0.000 1.417 371 H CB 1.100 30.899 29.762 0.063 0.000 1.446 371 H HN 0.519 nan 8.280 nan 0.000 0.599 372 D N 0.917 121.374 120.400 0.094 0.000 2.312 372 D HA -0.131 4.508 4.640 -0.001 0.000 0.211 372 D C 1.104 177.418 176.300 0.023 0.000 0.964 372 D CA 0.781 54.794 54.000 0.021 0.000 0.877 372 D CB -0.060 40.761 40.800 0.035 0.000 0.924 372 D HN 0.593 nan 8.370 nan 0.000 0.515 373 N N 0.342 119.068 118.700 0.044 0.000 2.313 373 N HA -0.068 4.671 4.740 -0.001 0.000 0.207 373 N C -0.091 175.441 175.510 0.037 0.000 1.141 373 N CA -0.170 52.898 53.050 0.030 0.000 0.830 373 N CB -0.071 38.425 38.487 0.016 0.000 1.008 373 N HN -0.086 nan 8.380 nan 0.000 0.481 374 S N -0.773 114.948 115.700 0.035 0.000 2.687 374 S HA 0.361 4.830 4.470 -0.001 0.000 0.283 374 S C 0.995 175.606 174.600 0.018 0.000 1.170 374 S CA -0.796 57.421 58.200 0.027 0.000 1.008 374 S CB 2.194 65.401 63.200 0.012 0.000 1.026 374 S HN 0.012 nan 8.310 nan 0.000 0.541 375 K N 1.049 121.464 120.400 0.026 0.000 2.009 375 K HA -0.053 4.267 4.320 -0.001 0.000 0.210 375 K C -0.704 175.924 176.600 0.047 0.000 1.049 375 K CA 1.738 58.045 56.287 0.034 0.000 0.929 375 K CB -1.220 31.303 32.500 0.037 0.000 0.714 375 K HN 0.608 nan 8.250 nan 0.000 0.440 376 P HA -0.067 nan 4.420 nan 0.000 0.223 376 P C 1.133 178.495 177.300 0.103 0.000 1.151 376 P CA 1.046 64.219 63.100 0.122 0.000 0.787 376 P CB -0.008 31.834 31.700 0.238 0.000 0.788 377 c N -0.496 118.114 118.600 0.018 0.000 2.475 377 c HA -0.005 4.565 4.570 -0.001 0.000 0.279 377 c C 2.770 176.867 174.090 0.013 0.000 1.322 377 c CA 0.096 56.417 56.329 -0.013 0.000 1.734 377 c CB -1.485 40.980 42.510 -0.074 0.000 2.005 377 c HN 0.135 nan 8.230 nan 0.000 0.495 378 I N 1.154 121.735 120.570 0.019 0.000 2.145 378 I HA -0.205 3.965 4.170 -0.001 0.000 0.244 378 I C 2.745 178.877 176.117 0.026 0.000 1.075 378 I CA 2.070 63.382 61.300 0.021 0.000 1.332 378 I CB -1.577 36.435 38.000 0.022 0.000 1.033 378 I HN 0.364 nan 8.210 nan 0.000 0.410 379 S N 0.444 116.166 115.700 0.036 0.000 2.368 379 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 379 S C 2.073 176.695 174.600 0.037 0.000 1.030 379 S CA 1.221 59.444 58.200 0.038 0.000 0.999 379 S CB -0.132 63.096 63.200 0.047 0.000 0.844 379 S HN 0.410 nan 8.310 nan 0.000 0.459 380 L N 1.031 122.282 121.223 0.046 0.000 2.202 380 L HA 0.159 4.498 4.340 -0.001 0.000 0.205 380 L C 2.176 179.058 176.870 0.019 0.000 1.083 380 L CA 0.563 55.428 54.840 0.042 0.000 0.790 380 L CB -0.408 41.695 42.059 0.074 0.000 0.942 380 L HN 0.231 nan 8.230 nan 0.000 0.452 381 N N 0.259 118.964 118.700 0.009 0.000 2.459 381 N HA 0.035 4.775 4.740 -0.001 0.000 0.181 381 N C 0.869 176.385 175.510 0.011 0.000 1.046 381 N CA 0.961 54.008 53.050 -0.003 0.000 0.904 381 N CB 0.039 38.523 38.487 -0.005 0.000 0.964 381 N HN 0.334 nan 8.380 nan 0.000 0.444 382 G N 0.563 109.371 108.800 0.015 0.000 2.781 382 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.683 382 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.683 382 G C -1.799 173.110 174.900 0.015 0.000 1.390 382 G CA -0.226 44.883 45.100 0.015 0.000 0.850 382 G HN 0.074 nan 8.290 nan 0.000 0.557 383 P HA 0.002 nan 4.420 nan 0.000 0.221 383 P C 1.689 178.994 177.300 0.009 0.000 1.150 383 P CA 0.941 64.047 63.100 0.010 0.000 0.800 383 P CB 0.011 31.716 31.700 0.008 0.000 0.787 384 L N -0.237 120.993 121.223 0.010 0.000 2.798 384 L HA 0.091 4.431 4.340 -0.001 0.000 0.254 384 L C 1.148 178.025 176.870 0.012 0.000 1.176 384 L CA 0.061 54.906 54.840 0.008 0.000 0.991 384 L CB -1.022 41.042 42.059 0.009 0.000 1.225 384 L HN -0.040 nan 8.230 nan 0.000 0.420 385 S N -0.789 114.919 115.700 0.015 0.000 2.537 385 S HA 0.703 5.172 4.470 -0.001 0.000 0.301 385 S C 0.299 174.903 174.600 0.006 0.000 1.092 385 S CA -0.101 58.114 58.200 0.025 0.000 1.048 385 S CB 1.404 64.627 63.200 0.038 0.000 1.053 385 S HN 0.353 nan 8.310 nan 0.000 0.501 386 T N 0.957 115.508 114.554 -0.005 0.000 2.101 386 T HA 0.581 4.930 4.350 -0.001 0.000 0.186 386 T C -0.468 174.216 174.700 -0.026 0.000 0.743 386 T CA -0.499 61.585 62.100 -0.026 0.000 1.232 386 T CB 0.370 69.207 68.868 -0.050 0.000 2.686 386 T HN 0.464 nan 8.240 nan 0.000 0.449 387 S N 1.347 117.006 115.700 -0.068 0.000 2.524 387 S HA 0.488 4.957 4.470 -0.001 0.000 0.227 387 S C -0.206 174.297 174.600 -0.161 0.000 1.304 387 S CA -0.891 57.261 58.200 -0.080 0.000 1.185 387 S CB 0.350 63.510 63.200 -0.068 0.000 1.104 387 S HN 0.752 nan 8.310 nan 0.000 0.475 388 R N 1.199 121.535 120.500 -0.273 0.000 2.548 388 R HA 0.358 4.698 4.340 -0.001 0.000 0.449 388 R C -0.406 175.507 176.300 -0.646 0.000 0.928 388 R CA -0.598 55.237 56.100 -0.441 0.000 1.107 388 R CB 0.172 30.185 30.300 -0.477 0.000 1.557 388 R HN 0.358 nan 8.270 nan 0.000 0.584 389 H N -0.660 118.281 119.070 -0.215 0.000 2.896 389 H HA 0.281 4.837 4.556 -0.001 0.000 0.318 389 H C 1.206 176.350 175.328 -0.307 0.000 1.409 389 H CA -0.882 55.007 56.048 -0.265 0.000 1.328 389 H CB 1.924 31.575 29.762 -0.184 0.000 1.940 389 H HN -0.168 nan 8.280 nan 0.000 0.665 390 V N 0.597 120.324 119.914 -0.312 0.000 2.358 390 V HA -0.156 3.964 4.120 -0.001 0.000 0.246 390 V C 1.778 177.832 176.094 -0.068 0.000 1.047 390 V CA 1.395 63.439 62.300 -0.426 0.000 1.035 390 V CB -0.268 30.851 31.823 -1.173 0.000 0.658 390 V HN 0.529 nan 8.190 nan 0.000 0.452 391 M N 0.480 120.065 119.600 -0.025 0.000 2.652 391 M HA 0.355 4.834 4.480 -0.001 0.000 0.226 391 M C 0.687 177.089 176.300 0.171 0.000 1.244 391 M CA -0.789 54.564 55.300 0.088 0.000 0.986 391 M CB -1.270 31.310 32.600 -0.034 0.000 1.666 391 M HN 0.272 nan 8.290 nan 0.000 0.460 392 A N 2.240 125.112 122.820 0.085 0.000 2.511 392 A HA 0.288 4.608 4.320 -0.001 0.000 0.242 392 A C -0.962 176.563 177.584 -0.099 0.000 1.069 392 A CA -0.771 51.261 52.037 -0.009 0.000 0.763 392 A CB -0.229 18.726 19.000 -0.075 0.000 1.001 392 A HN 0.287 nan 8.150 nan 0.000 0.498 393 P HA -0.039 nan 4.420 nan 0.000 0.225 393 P C 0.246 177.316 177.300 -0.384 0.000 1.148 393 P CA 1.649 64.411 63.100 -0.564 0.000 0.779 393 P CB -0.490 31.003 31.700 -0.345 0.000 0.780 394 V N -5.360 114.406 119.914 -0.246 0.000 3.078 394 V HA 0.546 4.666 4.120 -0.001 0.000 0.311 394 V C -0.099 175.891 176.094 -0.174 0.000 1.138 394 V CA -2.039 60.144 62.300 -0.195 0.000 1.007 394 V CB 1.629 33.372 31.823 -0.133 0.000 1.045 394 V HN -0.217 nan 8.190 nan 0.000 0.432 395 M N 3.361 122.873 119.600 -0.147 0.000 2.620 395 M HA 0.497 4.976 4.480 -0.001 0.000 0.378 395 M C 0.048 176.296 176.300 -0.086 0.000 1.764 395 M CA 0.777 56.014 55.300 -0.105 0.000 1.103 395 M CB -1.071 31.496 32.600 -0.054 0.000 2.145 395 M HN 1.359 nan 8.290 nan 0.000 0.473 396 A N 4.318 127.075 122.820 -0.105 0.000 2.374 396 A HA 0.523 4.842 4.320 -0.001 0.000 0.317 396 A C -1.215 176.315 177.584 -0.091 0.000 1.094 396 A CA -0.790 51.187 52.037 -0.100 0.000 0.765 396 A CB 0.506 19.424 19.000 -0.136 0.000 1.268 396 A HN 0.821 nan 8.150 nan 0.000 0.438 397 H N 1.767 120.742 119.070 -0.158 0.000 3.086 397 H HA 0.399 4.955 4.556 -0.000 0.000 0.265 397 H C -0.449 174.744 175.328 -0.226 0.000 1.092 397 H CA 0.182 56.124 56.048 -0.177 0.000 1.487 397 H CB -0.161 29.524 29.762 -0.129 0.000 1.514 397 H HN 0.278 nan 8.280 nan 0.000 0.497 398 V N 4.997 124.645 119.914 -0.443 0.000 2.686 398 V HA 0.028 4.147 4.120 -0.001 0.000 0.295 398 V C 0.649 176.380 176.094 -0.604 0.000 1.057 398 V CA -0.788 61.200 62.300 -0.520 0.000 1.012 398 V CB 1.330 32.882 31.823 -0.452 0.000 1.006 398 V HN 0.801 nan 8.190 nan 0.000 0.477 399 D N 6.020 126.103 120.400 -0.529 0.000 2.363 399 D HA 0.109 4.749 4.640 -0.001 0.000 0.263 399 D C -1.221 174.903 176.300 -0.292 0.000 1.258 399 D CA -1.767 52.000 54.000 -0.389 0.000 0.907 399 D CB 1.557 42.160 40.800 -0.328 0.000 1.107 399 D HN 0.260 nan 8.370 nan 0.000 0.495 400 P HA -0.110 nan 4.420 nan 0.000 0.222 400 P C 0.721 177.975 177.300 -0.076 0.000 1.147 400 P CA 0.707 63.728 63.100 -0.132 0.000 0.790 400 P CB 0.538 32.213 31.700 -0.043 0.000 0.780 401 E N 0.079 120.246 120.200 -0.055 0.000 2.285 401 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 401 E C 0.737 177.332 176.600 -0.008 0.000 0.997 401 E CA 0.728 57.153 56.400 0.042 0.000 0.845 401 E CB 0.123 29.840 29.700 0.027 0.000 0.782 401 E HN 0.445 nan 8.360 nan 0.000 0.491 402 E N -0.268 119.831 120.200 -0.168 0.000 3.074 402 E HA 0.128 4.478 4.350 -0.001 0.000 0.287 402 E C -2.302 174.183 176.600 -0.192 0.000 1.194 402 E CA -1.491 54.817 56.400 -0.153 0.000 0.836 402 E CB 1.091 30.811 29.700 0.033 0.000 1.468 402 E HN -0.183 nan 8.360 nan 0.000 0.383 403 P HA -0.128 nan 4.420 nan 0.000 0.215 403 P C -0.504 176.530 177.300 -0.443 0.000 1.157 403 P CA 1.289 64.083 63.100 -0.511 0.000 0.874 403 P CB 0.126 31.416 31.700 -0.683 0.000 0.790 404 W N -0.157 121.055 121.300 -0.146 0.000 2.512 404 W HA 0.429 5.089 4.660 -0.001 0.000 0.335 404 W C 0.544 176.864 176.519 -0.332 0.000 1.088 404 W CA -0.546 56.687 57.345 -0.186 0.000 1.236 404 W CB 0.355 29.688 29.460 -0.212 0.000 1.307 404 W HN -0.247 nan 8.180 nan 0.000 0.567 405 S N 1.302 116.807 115.700 -0.324 0.000 2.616 405 S HA 0.354 4.824 4.470 -0.001 0.000 0.277 405 S C -1.912 172.565 174.600 -0.205 0.000 1.234 405 S CA -1.178 56.649 58.200 -0.621 0.000 1.028 405 S CB 1.697 64.484 63.200 -0.689 0.000 0.988 405 S HN 0.254 nan 8.310 nan 0.000 0.522 406 P HA -0.117 nan 4.420 nan 0.000 0.217 406 P C 1.554 178.853 177.300 -0.003 0.000 1.148 406 P CA 0.847 63.919 63.100 -0.047 0.000 0.834 406 P CB -0.171 31.510 31.700 -0.031 0.000 0.783 407 c N -1.300 117.285 118.600 -0.024 0.000 2.453 407 c HA -0.100 4.469 4.570 -0.001 0.000 0.277 407 c C 2.852 176.964 174.090 0.037 0.000 1.262 407 c CA 1.635 57.980 56.329 0.026 0.000 1.718 407 c CB -1.584 40.886 42.510 -0.067 0.000 2.031 407 c HN 0.187 nan 8.230 nan 0.000 0.480 408 S N 0.803 116.482 115.700 -0.034 0.000 2.359 408 S HA -0.177 4.293 4.470 -0.001 0.000 0.223 408 S C 2.181 176.784 174.600 0.004 0.000 1.039 408 S CA 1.713 59.911 58.200 -0.003 0.000 1.042 408 S CB -0.713 62.564 63.200 0.127 0.000 0.915 408 S HN 0.838 nan 8.310 nan 0.000 0.439 409 A N 1.466 124.278 122.820 -0.014 0.000 1.940 409 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 409 A C 2.068 179.662 177.584 0.016 0.000 1.176 409 A CA 2.063 54.073 52.037 -0.045 0.000 0.631 409 A CB -0.531 18.450 19.000 -0.032 0.000 0.814 409 A HN 0.379 nan 8.150 nan 0.000 0.446 410 R N -1.372 119.181 120.500 0.088 0.000 2.090 410 R HA 0.005 4.345 4.340 -0.001 0.000 0.228 410 R C 1.605 177.971 176.300 0.111 0.000 1.110 410 R CA 1.469 57.627 56.100 0.097 0.000 0.973 410 R CB -0.776 29.595 30.300 0.119 0.000 0.869 410 R HN 0.416 nan 8.270 nan 0.000 0.440 411 F N 0.095 120.033 119.950 -0.020 0.000 2.146 411 F HA -0.025 4.502 4.527 -0.001 0.000 0.298 411 F C 2.180 177.999 175.800 0.032 0.000 1.096 411 F CA 1.316 59.310 58.000 -0.009 0.000 1.275 411 F CB -0.358 38.613 39.000 -0.048 0.000 1.008 411 F HN 0.040 nan 8.300 nan 0.000 0.480 412 I N -0.958 119.712 120.570 0.168 0.000 2.439 412 I HA -0.249 3.921 4.170 -0.001 0.000 0.251 412 I C 2.079 178.292 176.117 0.161 0.000 1.139 412 I CA 1.231 62.624 61.300 0.155 0.000 1.438 412 I CB -0.286 37.680 38.000 -0.057 0.000 1.085 412 I HN 0.077 nan 8.210 nan 0.000 0.427 413 T N 0.698 115.299 114.554 0.078 0.000 2.737 413 T HA -0.163 4.187 4.350 -0.001 0.000 0.265 413 T C 1.453 176.203 174.700 0.083 0.000 1.038 413 T CA 1.715 63.849 62.100 0.056 0.000 1.144 413 T CB -0.266 68.613 68.868 0.018 0.000 0.866 413 T HN 0.406 nan 8.240 nan 0.000 0.434 414 D N 0.337 120.780 120.400 0.071 0.000 2.144 414 D HA -0.018 4.622 4.640 -0.001 0.000 0.200 414 D C 1.788 178.198 176.300 0.183 0.000 0.978 414 D CA 0.611 54.652 54.000 0.068 0.000 0.833 414 D CB -0.464 40.318 40.800 -0.030 0.000 0.961 414 D HN 0.354 nan 8.370 nan 0.000 0.470 415 F N 1.362 121.349 119.950 0.061 0.000 2.065 415 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 415 F C 2.230 178.167 175.800 0.229 0.000 1.112 415 F CA 1.199 59.286 58.000 0.146 0.000 1.212 415 F CB 0.019 39.107 39.000 0.146 0.000 0.975 415 F HN -0.113 nan 8.300 nan 0.000 0.476 416 L N -0.576 120.776 121.223 0.214 0.000 2.109 416 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 416 L C 1.806 178.702 176.870 0.042 0.000 1.086 416 L CA 0.927 55.823 54.840 0.092 0.000 0.760 416 L CB -0.844 41.292 42.059 0.127 0.000 0.910 416 L HN 0.027 nan 8.230 nan 0.000 0.437 417 D N 0.324 120.758 120.400 0.057 0.000 2.265 417 D HA -0.145 4.495 4.640 -0.001 0.000 0.208 417 D C 1.471 177.776 176.300 0.008 0.000 0.977 417 D CA 0.983 54.999 54.000 0.027 0.000 0.871 417 D CB -0.264 40.553 40.800 0.029 0.000 0.925 417 D HN 0.284 nan 8.370 nan 0.000 0.485 418 N N -0.882 117.834 118.700 0.026 0.000 2.280 418 N HA 0.185 4.924 4.740 -0.001 0.000 0.192 418 N C 1.248 176.630 175.510 -0.214 0.000 1.109 418 N CA 0.714 53.754 53.050 -0.016 0.000 0.855 418 N CB 1.057 39.648 38.487 0.174 0.000 0.974 418 N HN 0.193 nan 8.380 nan 0.000 0.482 419 G N -0.178 108.521 108.800 -0.168 0.000 2.175 419 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.244 419 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.244 419 G C 0.542 175.312 174.900 -0.217 0.000 0.982 419 G CA 0.031 45.015 45.100 -0.194 0.000 0.641 419 G HN 0.401 nan 8.290 nan 0.000 0.527 420 Y N 0.868 120.984 120.300 -0.307 0.000 2.680 420 Y HA 0.276 4.825 4.550 -0.001 0.000 0.303 420 Y C 2.453 178.065 175.900 -0.481 0.000 1.166 420 Y CA 1.209 59.008 58.100 -0.502 0.000 1.344 420 Y CB 0.186 37.913 38.460 -1.221 0.000 1.002 420 Y HN 0.341 nan 8.280 nan 0.000 0.537 421 G N -1.256 107.431 108.800 -0.188 0.000 3.502 421 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.267 421 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.267 421 G C 1.153 175.985 174.900 -0.114 0.000 1.090 421 G CA -0.032 44.999 45.100 -0.115 0.000 0.795 421 G HN 0.574 nan 8.290 nan 0.000 0.535 422 H N -0.642 118.393 119.070 -0.058 0.000 2.426 422 H HA -0.198 4.358 4.556 -0.001 0.000 0.298 422 H C 2.181 177.501 175.328 -0.012 0.000 1.107 422 H CA 1.526 57.547 56.048 -0.045 0.000 1.298 422 H CB -1.020 28.695 29.762 -0.078 0.000 1.377 422 H HN 0.422 nan 8.280 nan 0.000 0.519 423 c N 0.299 118.652 118.600 -0.413 0.000 2.576 423 c HA 0.374 4.944 4.570 -0.001 0.000 0.267 423 c C 1.953 176.022 174.090 -0.034 0.000 1.364 423 c CA -0.627 55.594 56.329 -0.180 0.000 1.723 423 c CB -1.514 40.843 42.510 -0.255 0.000 1.778 423 c HN 0.457 nan 8.230 nan 0.000 0.572 424 L N -0.027 121.197 121.223 0.003 0.000 2.728 424 L HA 0.302 4.642 4.340 -0.001 0.000 0.238 424 L C 1.864 178.838 176.870 0.174 0.000 1.143 424 L CA 0.116 55.018 54.840 0.103 0.000 0.937 424 L CB -0.101 42.028 42.059 0.117 0.000 1.225 424 L HN 0.315 nan 8.230 nan 0.000 0.507 425 L N -0.347 120.958 121.223 0.138 0.000 2.416 425 L HA 0.055 4.394 4.340 -0.001 0.000 0.216 425 L C 0.632 177.613 176.870 0.186 0.000 1.098 425 L CA 0.000 54.943 54.840 0.171 0.000 0.840 425 L CB -0.143 41.978 42.059 0.104 0.000 0.981 425 L HN 0.340 nan 8.230 nan 0.000 0.462 426 D N 1.166 121.632 120.400 0.110 0.000 2.350 426 D HA 0.013 4.653 4.640 -0.001 0.000 0.249 426 D C -0.186 176.064 176.300 -0.084 0.000 1.119 426 D CA -0.276 53.735 54.000 0.018 0.000 0.886 426 D CB 1.215 42.008 40.800 -0.011 0.000 1.195 426 D HN -0.094 nan 8.370 nan 0.000 0.437 427 K N 2.773 123.017 120.400 -0.260 0.000 2.312 427 K HA 0.198 4.518 4.320 -0.001 0.000 0.287 427 K C -2.101 174.293 176.600 -0.343 0.000 1.062 427 K CA -1.584 54.333 56.287 -0.617 0.000 0.934 427 K CB 0.516 32.662 32.500 -0.591 0.000 1.027 427 K HN 0.358 nan 8.250 nan 0.000 0.478 428 P HA -0.064 nan 4.420 nan 0.000 0.265 428 P C -0.106 177.136 177.300 -0.097 0.000 1.187 428 P CA 0.168 63.200 63.100 -0.113 0.000 0.766 428 P CB 1.025 32.699 31.700 -0.042 0.000 0.820 429 E N 2.995 123.169 120.200 -0.042 0.000 2.014 429 E HA 0.048 4.398 4.350 -0.001 0.000 0.190 429 E C 0.527 177.117 176.600 -0.016 0.000 0.980 429 E CA 1.318 57.699 56.400 -0.032 0.000 0.807 429 E CB -0.211 29.481 29.700 -0.013 0.000 0.770 429 E HN 0.546 nan 8.360 nan 0.000 0.451 430 A N 1.231 124.054 122.820 0.005 0.000 3.127 430 A HA 0.369 4.688 4.320 -0.001 0.000 0.319 430 A C -2.530 175.075 177.584 0.035 0.000 1.104 430 A CA -1.157 50.890 52.037 0.018 0.000 0.802 430 A CB 0.127 19.138 19.000 0.018 0.000 1.193 430 A HN 0.110 nan 8.150 nan 0.000 0.479 431 P HA 0.324 nan 4.420 nan 0.000 0.271 431 P C -0.229 177.111 177.300 0.066 0.000 1.218 431 P CA -0.245 62.888 63.100 0.054 0.000 0.780 431 P CB 0.757 32.491 31.700 0.056 0.000 0.901 432 L N 2.554 123.813 121.223 0.061 0.000 2.559 432 L HA -0.028 4.312 4.340 -0.001 0.000 0.282 432 L C 1.197 178.118 176.870 0.084 0.000 1.232 432 L CA 0.514 55.395 54.840 0.070 0.000 0.885 432 L CB -0.751 41.338 42.059 0.049 0.000 1.131 432 L HN 0.479 nan 8.230 nan 0.000 0.498 433 H N 3.506 122.585 119.070 0.014 0.000 2.819 433 H HA 0.349 4.905 4.556 -0.001 0.000 0.303 433 H C -0.682 174.650 175.328 0.007 0.000 1.058 433 H CA -0.221 55.834 56.048 0.012 0.000 1.471 433 H CB 0.367 30.133 29.762 0.006 0.000 1.480 433 H HN 0.416 nan 8.280 nan 0.000 0.517 434 L N 7.813 128.780 121.223 -0.428 0.000 2.326 434 L HA 0.338 4.677 4.340 -0.001 0.000 0.278 434 L C -1.855 174.803 176.870 -0.353 0.000 1.092 434 L CA -2.244 52.426 54.840 -0.283 0.000 0.810 434 L CB 0.821 42.774 42.059 -0.177 0.000 1.153 434 L HN 0.636 nan 8.230 nan 0.000 0.439 435 P HA -0.051 nan 4.420 nan 0.000 0.264 435 P C 0.434 177.673 177.300 -0.101 0.000 1.183 435 P CA 0.017 63.078 63.100 -0.066 0.000 0.763 435 P CB 0.814 32.497 31.700 -0.027 0.000 0.807 436 V N 1.318 121.191 119.914 -0.068 0.000 3.565 436 V HA -0.021 4.098 4.120 -0.001 0.000 0.260 436 V C 1.094 177.066 176.094 -0.204 0.000 1.231 436 V CA 1.128 63.359 62.300 -0.116 0.000 1.100 436 V CB -0.486 31.307 31.823 -0.050 0.000 0.807 436 V HN 0.676 nan 8.190 nan 0.000 0.454 437 T N -1.088 113.390 114.554 -0.128 0.000 2.903 437 T HA 0.182 4.532 4.350 -0.001 0.000 0.314 437 T C -0.282 174.338 174.700 -0.133 0.000 1.078 437 T CA -0.220 61.806 62.100 -0.124 0.000 1.114 437 T CB 0.170 69.025 68.868 -0.023 0.000 0.987 437 T HN 0.071 nan 8.240 nan 0.000 0.548 438 F N 3.419 123.390 119.950 0.035 0.000 2.495 438 F HA 0.240 4.766 4.527 -0.001 0.000 0.365 438 F C -0.704 175.131 175.800 0.057 0.000 1.090 438 F CA -2.116 55.913 58.000 0.049 0.000 1.235 438 F CB 0.955 39.986 39.000 0.052 0.000 1.119 438 F HN 0.479 nan 8.300 nan 0.000 0.562 439 P HA -0.145 nan 4.420 nan 0.000 0.216 439 P C 1.491 178.936 177.300 0.241 0.000 1.150 439 P CA 1.535 64.771 63.100 0.225 0.000 0.837 439 P CB -0.017 31.784 31.700 0.167 0.000 0.786 440 G N -0.345 108.583 108.800 0.214 0.000 2.598 440 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.215 440 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.215 440 G C 1.600 176.569 174.900 0.115 0.000 1.131 440 G CA 0.266 45.458 45.100 0.153 0.000 0.785 440 G HN 0.291 nan 8.290 nan 0.000 0.539 441 K N -0.074 120.409 120.400 0.138 0.000 2.242 441 K HA 0.061 4.380 4.320 -0.001 0.000 0.200 441 K C 1.594 178.204 176.600 0.016 0.000 1.050 441 K CA 0.495 56.834 56.287 0.087 0.000 0.981 441 K CB 0.234 32.817 32.500 0.139 0.000 0.795 441 K HN 0.037 nan 8.250 nan 0.000 0.477 442 D N -0.061 120.336 120.400 -0.005 0.000 2.123 442 D HA -0.086 4.554 4.640 -0.001 0.000 0.200 442 D C -0.080 175.957 176.300 -0.438 0.000 0.976 442 D CA 1.296 55.162 54.000 -0.223 0.000 0.831 442 D CB 0.146 40.812 40.800 -0.224 0.000 0.974 442 D HN 0.104 nan 8.370 nan 0.000 0.469 443 Y N 1.070 121.394 120.300 0.040 0.000 2.328 443 Y HA 0.234 4.783 4.550 -0.001 0.000 0.333 443 Y C 0.007 175.905 175.900 -0.003 0.000 0.958 443 Y CA -1.550 56.568 58.100 0.031 0.000 1.167 443 Y CB 1.010 39.504 38.460 0.057 0.000 1.151 443 Y HN -0.180 nan 8.280 nan 0.000 0.470 444 D N 0.888 121.336 120.400 0.080 0.000 2.398 444 D HA 0.335 4.974 4.640 -0.001 0.000 0.247 444 D C 1.299 177.552 176.300 -0.079 0.000 1.227 444 D CA -0.142 53.852 54.000 -0.011 0.000 0.980 444 D CB 0.852 41.633 40.800 -0.031 0.000 1.106 444 D HN 0.504 nan 8.370 nan 0.000 0.493 445 A N 0.393 123.060 122.820 -0.255 0.000 1.927 445 A HA -0.284 4.035 4.320 -0.001 0.000 0.220 445 A C 1.752 179.185 177.584 -0.253 0.000 1.185 445 A CA 2.063 53.790 52.037 -0.516 0.000 0.639 445 A CB -0.889 17.436 19.000 -1.125 0.000 0.820 445 A HN 0.688 nan 8.150 nan 0.000 0.451 446 D N -0.806 119.532 120.400 -0.102 0.000 2.097 446 D HA -0.128 4.512 4.640 -0.001 0.000 0.195 446 D C 2.228 178.550 176.300 0.036 0.000 0.989 446 D CA 1.363 55.367 54.000 0.007 0.000 0.827 446 D CB -0.301 40.512 40.800 0.022 0.000 0.966 446 D HN 0.479 nan 8.370 nan 0.000 0.456 447 R N 0.595 121.126 120.500 0.051 0.000 2.092 447 R HA -0.062 4.278 4.340 -0.001 0.000 0.231 447 R C 2.480 178.841 176.300 0.103 0.000 1.119 447 R CA 0.777 56.944 56.100 0.111 0.000 0.970 447 R CB -0.115 30.310 30.300 0.209 0.000 0.864 447 R HN 0.314 nan 8.270 nan 0.000 0.440 448 Q N -0.134 119.704 119.800 0.063 0.000 2.112 448 Q HA -0.232 4.108 4.340 -0.001 0.000 0.206 448 Q C 2.318 178.342 176.000 0.039 0.000 0.987 448 Q CA 1.680 57.496 55.803 0.022 0.000 0.858 448 Q CB -0.270 28.445 28.738 -0.039 0.000 0.905 448 Q HN 0.413 nan 8.270 nan 0.000 0.420 449 c N 0.629 119.270 118.600 0.068 0.000 2.440 449 c HA -0.127 4.443 4.570 -0.001 0.000 0.278 449 c C 2.594 176.792 174.090 0.179 0.000 1.295 449 c CA 0.708 57.137 56.329 0.168 0.000 1.738 449 c CB -0.752 41.864 42.510 0.178 0.000 1.987 449 c HN 0.526 nan 8.230 nan 0.000 0.492 450 Q N 0.194 120.069 119.800 0.126 0.000 2.079 450 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 450 Q C 2.148 178.249 176.000 0.169 0.000 0.974 450 Q CA 1.153 57.031 55.803 0.125 0.000 0.840 450 Q CB -0.242 28.536 28.738 0.066 0.000 0.898 450 Q HN 0.657 nan 8.270 nan 0.000 0.430 451 L N 0.160 121.459 121.223 0.127 0.000 2.191 451 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 451 L C 2.086 178.938 176.870 -0.029 0.000 1.103 451 L CA 1.025 55.951 54.840 0.143 0.000 0.769 451 L CB -0.359 41.745 42.059 0.075 0.000 0.908 451 L HN 0.291 nan 8.230 nan 0.000 0.438 452 T N -1.354 113.132 114.554 -0.114 0.000 2.904 452 T HA 0.020 4.369 4.350 -0.001 0.000 0.243 452 T C 1.031 175.415 174.700 -0.526 0.000 1.024 452 T CA 0.880 62.720 62.100 -0.433 0.000 1.158 452 T CB -0.131 68.342 68.868 -0.659 0.000 0.867 452 T HN 0.108 nan 8.240 nan 0.000 0.429 453 F N 1.322 121.276 119.950 0.006 0.000 2.639 453 F HA 0.529 5.055 4.527 -0.000 0.000 0.302 453 F C 1.406 177.239 175.800 0.056 0.000 1.097 453 F CA -0.171 57.836 58.000 0.012 0.000 1.294 453 F CB 0.261 39.266 39.000 0.008 0.000 1.027 453 F HN 0.413 nan 8.300 nan 0.000 0.550 454 G N 1.039 109.978 108.800 0.231 0.000 2.655 454 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.680 454 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.680 454 G C -2.409 172.572 174.900 0.136 0.000 1.302 454 G CA -0.832 44.402 45.100 0.222 0.000 0.872 454 G HN -0.052 nan 8.290 nan 0.000 0.540 455 P HA 0.121 nan 4.420 nan 0.000 0.225 455 P C 1.009 178.334 177.300 0.042 0.000 1.156 455 P CA 1.335 64.442 63.100 0.012 0.000 0.787 455 P CB 0.154 31.831 31.700 -0.037 0.000 0.802 456 D N -0.860 119.581 120.400 0.069 0.000 2.194 456 D HA -0.030 4.609 4.640 -0.001 0.000 0.204 456 D C 0.870 177.229 176.300 0.097 0.000 0.964 456 D CA 0.788 54.840 54.000 0.086 0.000 0.846 456 D CB -0.508 40.358 40.800 0.111 0.000 0.962 456 D HN 0.072 nan 8.370 nan 0.000 0.490 457 S N 0.589 116.354 115.700 0.108 0.000 2.560 457 S HA 0.145 4.614 4.470 -0.001 0.000 0.284 457 S C 0.305 174.955 174.600 0.082 0.000 1.327 457 S CA -0.234 58.024 58.200 0.097 0.000 1.055 457 S CB 0.523 63.825 63.200 0.171 0.000 0.868 457 S HN -0.055 nan 8.310 nan 0.000 0.506 458 R N 1.876 122.408 120.500 0.054 0.000 2.939 458 R HA 0.329 4.669 4.340 -0.001 0.000 0.254 458 R C -0.348 176.003 176.300 0.086 0.000 1.123 458 R CA -0.736 55.401 56.100 0.063 0.000 1.020 458 R CB 0.454 30.777 30.300 0.037 0.000 1.206 458 R HN 0.874 nan 8.270 nan 0.000 0.491 459 H N 0.337 119.392 119.070 -0.025 0.000 2.646 459 H HA 0.166 4.722 4.556 -0.001 0.000 0.325 459 H C -0.710 174.607 175.328 -0.019 0.000 1.075 459 H CA -0.164 55.856 56.048 -0.046 0.000 1.421 459 H CB 0.786 30.469 29.762 -0.132 0.000 1.461 459 H HN 0.369 nan 8.280 nan 0.000 0.525 460 c N 8.862 127.207 118.600 -0.424 0.000 2.135 460 c HA 0.171 4.740 4.570 -0.001 0.000 0.345 460 c C -1.019 172.714 174.090 -0.594 0.000 1.067 460 c CA -1.245 54.865 56.329 -0.364 0.000 1.517 460 c CB -0.055 42.372 42.510 -0.139 0.000 1.923 460 c HN 0.729 nan 8.230 nan 0.000 0.466 461 P HA -0.105 nan 4.420 nan 0.000 0.241 461 P C 1.167 178.456 177.300 -0.017 0.000 1.191 461 P CA 1.159 64.129 63.100 -0.216 0.000 0.771 461 P CB 0.172 31.878 31.700 0.010 0.000 0.929 462 Q N -0.179 119.559 119.800 -0.104 0.000 2.320 462 Q HA 0.106 4.446 4.340 -0.001 0.000 0.201 462 Q C 0.084 175.991 176.000 -0.155 0.000 0.910 462 Q CA 0.119 55.866 55.803 -0.094 0.000 0.946 462 Q CB -0.439 28.237 28.738 -0.103 0.000 1.062 462 Q HN 0.308 nan 8.270 nan 0.000 0.503 463 L N 3.065 124.164 121.223 -0.207 0.000 2.295 463 L HA 0.348 4.687 4.340 -0.001 0.000 0.285 463 L C -1.579 175.187 176.870 -0.172 0.000 1.035 463 L CA -1.830 52.768 54.840 -0.404 0.000 0.806 463 L CB 1.800 43.208 42.059 -1.086 0.000 1.214 463 L HN -0.109 nan 8.230 nan 0.000 0.426 464 P HA 0.121 nan 4.420 nan 0.000 0.245 464 P C -2.185 175.123 177.300 0.013 0.000 1.212 464 P CA -0.040 63.034 63.100 -0.043 0.000 0.774 464 P CB -0.625 31.039 31.700 -0.061 0.000 0.999 465 P HA 0.328 nan 4.420 nan 0.000 0.262 465 P C -2.749 174.518 177.300 -0.055 0.000 1.620 465 P CA -2.121 61.014 63.100 0.058 0.000 1.089 465 P CB -0.086 31.713 31.700 0.167 0.000 1.601 466 P HA 0.106 nan 4.420 nan 0.000 0.286 466 P C 0.190 176.940 177.300 -0.917 0.000 1.269 466 P CA -0.207 62.560 63.100 -0.554 0.000 0.787 466 P CB 0.630 32.144 31.700 -0.311 0.000 0.920 467 c N 2.312 119.717 118.600 -1.991 0.000 5.883 467 c HA -0.273 4.297 4.570 -0.001 0.000 0.327 467 c C 2.442 176.087 174.090 -0.741 0.000 2.428 467 c CA 1.665 57.181 56.329 -1.354 0.000 2.191 467 c CB -2.398 39.768 42.510 -0.574 0.000 3.230 467 c HN 0.669 nan 8.230 nan 0.000 0.265 468 A N 0.028 122.531 122.820 -0.528 0.000 1.929 468 A HA 0.508 4.828 4.320 -0.001 0.000 0.216 468 A C 0.923 178.412 177.584 -0.159 0.000 1.176 468 A CA 2.127 53.968 52.037 -0.325 0.000 0.628 468 A CB -0.232 18.601 19.000 -0.279 0.000 0.816 468 A HN 1.985 nan 8.150 nan 0.000 0.444 469 A N -1.130 121.678 122.820 -0.019 0.000 2.422 469 A HA 0.608 4.928 4.320 -0.001 0.000 0.302 469 A C -1.071 176.778 177.584 0.442 0.000 1.041 469 A CA -0.509 51.602 52.037 0.123 0.000 0.708 469 A CB 0.929 19.972 19.000 0.072 0.000 1.257 469 A HN 0.624 nan 8.150 nan 0.000 0.414 470 L N 2.354 123.784 121.223 0.346 0.000 2.268 470 L HA 0.615 4.954 4.340 -0.001 0.000 0.289 470 L C -1.210 175.728 176.870 0.114 0.000 1.064 470 L CA -0.081 54.997 54.840 0.397 0.000 0.824 470 L CB -0.217 41.971 42.059 0.214 0.000 1.202 470 L HN 0.661 nan 8.230 nan 0.000 0.433 471 W N 4.581 126.022 121.300 0.235 0.000 2.376 471 W HA 0.601 5.261 4.660 -0.001 0.000 0.322 471 W C -0.416 176.110 176.519 0.012 0.000 1.160 471 W CA -0.214 57.164 57.345 0.056 0.000 1.218 471 W CB 1.421 30.876 29.460 -0.007 0.000 1.205 471 W HN 0.437 nan 8.180 nan 0.000 0.559 472 c N 2.170 120.852 118.600 0.136 0.000 2.686 472 c HA 0.491 5.061 4.570 -0.001 0.000 0.318 472 c C 0.333 174.345 174.090 -0.130 0.000 1.160 472 c CA -1.144 55.193 56.329 0.013 0.000 1.396 472 c CB 0.616 43.170 42.510 0.074 0.000 1.924 472 c HN 0.695 nan 8.230 nan 0.000 0.471 473 S N 1.954 117.598 115.700 -0.095 0.000 2.579 473 S HA 0.744 5.214 4.470 -0.001 0.000 0.275 473 S C 0.156 174.621 174.600 -0.226 0.000 1.345 473 S CA 0.386 58.492 58.200 -0.157 0.000 1.031 473 S CB 1.069 64.188 63.200 -0.135 0.000 0.892 473 S HN 1.494 nan 8.310 nan 0.000 0.529 474 G N 0.654 109.263 108.800 -0.318 0.000 2.634 474 G HA2 0.612 4.571 3.960 -0.001 0.000 0.309 474 G HA3 0.612 4.571 3.960 -0.001 0.000 0.309 474 G C -2.108 172.457 174.900 -0.558 0.000 1.299 474 G CA -0.923 43.983 45.100 -0.323 0.000 0.798 474 G HN 0.839 nan 8.290 nan 0.000 0.490 475 H N -1.513 117.531 119.070 -0.043 0.000 2.771 475 H HA 0.747 5.303 4.556 -0.001 0.000 0.361 475 H C -1.251 174.029 175.328 -0.079 0.000 1.108 475 H CA -0.487 55.531 56.048 -0.050 0.000 1.201 475 H CB 2.477 32.211 29.762 -0.045 0.000 1.681 475 H HN 0.466 nan 8.280 nan 0.000 0.534 476 L N 2.226 123.422 121.223 -0.045 0.000 2.470 476 L HA 0.335 4.675 4.340 -0.001 0.000 0.268 476 L C -0.431 176.184 176.870 -0.424 0.000 0.964 476 L CA -0.436 54.314 54.840 -0.150 0.000 0.839 476 L CB 1.493 43.508 42.059 -0.073 0.000 1.276 476 L HN 0.794 nan 8.230 nan 0.000 0.403 477 N N 3.421 121.962 118.700 -0.264 0.000 2.650 477 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 477 N C 0.841 176.165 175.510 -0.311 0.000 1.155 477 N CA 1.812 54.704 53.050 -0.263 0.000 0.747 477 N CB -1.151 37.210 38.487 -0.209 0.000 1.132 477 N HN 1.248 nan 8.380 nan 0.000 0.564 478 G N -2.047 106.584 108.800 -0.283 0.000 2.184 478 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.206 478 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.206 478 G C -0.247 174.618 174.900 -0.059 0.000 0.995 478 G CA 0.135 45.155 45.100 -0.134 0.000 0.651 478 G HN 0.970 nan 8.290 nan 0.000 0.511 479 H N -1.317 117.784 119.070 0.053 0.000 2.907 479 H HA 0.818 5.373 4.556 -0.001 0.000 0.361 479 H C 0.356 175.702 175.328 0.030 0.000 1.194 479 H CA -0.646 55.427 56.048 0.042 0.000 1.152 479 H CB 1.374 31.143 29.762 0.012 0.000 1.867 479 H HN 0.732 nan 8.280 nan 0.000 0.561 480 A N 1.851 124.780 122.820 0.182 0.000 2.462 480 A HA 0.411 4.730 4.320 -0.001 0.000 0.243 480 A C 0.468 178.074 177.584 0.037 0.000 1.076 480 A CA -0.027 52.022 52.037 0.019 0.000 0.773 480 A CB -0.415 18.572 19.000 -0.021 0.000 1.010 480 A HN 0.744 nan 8.150 nan 0.000 0.493 481 M N 1.323 120.884 119.600 -0.066 0.000 2.593 481 M HA 0.718 5.198 4.480 -0.001 0.000 0.290 481 M C -1.394 174.856 176.300 -0.084 0.000 1.244 481 M CA -0.525 54.752 55.300 -0.038 0.000 0.857 481 M CB 1.971 34.564 32.600 -0.012 0.000 1.738 481 M HN 0.419 nan 8.290 nan 0.000 0.461 482 c N 1.237 119.822 118.600 -0.025 0.000 2.456 482 c HA 0.751 5.321 4.570 -0.001 0.000 0.325 482 c C -0.489 173.713 174.090 0.186 0.000 1.217 482 c CA -0.346 56.010 56.329 0.045 0.000 1.687 482 c CB 1.812 44.360 42.510 0.063 0.000 2.270 482 c HN 0.924 nan 8.230 nan 0.000 0.499 483 Q N 0.523 120.348 119.800 0.042 0.000 2.423 483 Q HA 0.720 5.060 4.340 -0.001 0.000 0.278 483 Q C -1.067 174.699 176.000 -0.390 0.000 1.097 483 Q CA -0.125 55.560 55.803 -0.198 0.000 0.809 483 Q CB 2.437 30.840 28.738 -0.558 0.000 1.391 483 Q HN 0.791 nan 8.270 nan 0.000 0.428 484 T N 0.787 115.018 114.554 -0.539 0.000 2.923 484 T HA 0.376 4.725 4.350 -0.001 0.000 0.311 484 T C -0.728 173.770 174.700 -0.338 0.000 1.183 484 T CA -0.451 61.260 62.100 -0.649 0.000 1.020 484 T CB 1.289 69.145 68.868 -1.686 0.000 1.165 484 T HN 0.596 nan 8.240 nan 0.000 0.482 485 K N 1.432 121.749 120.400 -0.138 0.000 2.397 485 K HA 0.161 4.481 4.320 -0.001 0.000 0.202 485 K C -0.082 176.495 176.600 -0.039 0.000 1.022 485 K CA -0.125 56.131 56.287 -0.052 0.000 1.141 485 K CB -0.095 32.387 32.500 -0.030 0.000 0.857 485 K HN 0.811 nan 8.250 nan 0.000 0.514 486 H N -0.346 118.633 119.070 -0.152 0.000 2.776 486 H HA -0.177 4.379 4.556 -0.001 0.000 0.300 486 H C -0.329 174.967 175.328 -0.053 0.000 1.161 486 H CA 0.692 56.661 56.048 -0.133 0.000 1.147 486 H CB -1.570 28.125 29.762 -0.111 0.000 1.366 486 H HN 0.258 nan 8.280 nan 0.000 0.397 487 S N 0.023 115.756 115.700 0.055 0.000 2.608 487 S HA 0.622 5.092 4.470 -0.001 0.000 0.291 487 S C -2.296 172.387 174.600 0.138 0.000 1.146 487 S CA -1.481 56.785 58.200 0.109 0.000 1.043 487 S CB 2.974 66.264 63.200 0.150 0.000 1.037 487 S HN 0.087 nan 8.310 nan 0.000 0.520 488 P HA 0.246 nan 4.420 nan 0.000 0.276 488 P C -0.761 176.748 177.300 0.348 0.000 1.261 488 P CA -0.628 62.566 63.100 0.156 0.000 0.800 488 P CB 0.307 32.032 31.700 0.042 0.000 1.066 489 W N 0.165 121.500 121.300 0.060 0.000 2.170 489 W HA 0.331 4.990 4.660 -0.001 0.000 0.342 489 W C 0.845 177.412 176.519 0.079 0.000 1.294 489 W CA -0.442 56.935 57.345 0.054 0.000 1.246 489 W CB -1.136 28.341 29.460 0.028 0.000 1.156 489 W HN 0.373 nan 8.180 nan 0.000 0.572 490 A N 2.949 125.934 122.820 0.275 0.000 2.520 490 A HA 0.041 4.361 4.320 -0.001 0.000 0.235 490 A C 0.178 177.887 177.584 0.209 0.000 1.065 490 A CA -0.269 51.897 52.037 0.215 0.000 0.764 490 A CB -0.048 19.042 19.000 0.150 0.000 1.002 490 A HN 0.529 nan 8.150 nan 0.000 0.502 491 D N 0.738 121.262 120.400 0.206 0.000 2.450 491 D HA 0.391 5.030 4.640 -0.001 0.000 0.247 491 D C 1.266 177.602 176.300 0.060 0.000 1.162 491 D CA 1.948 56.034 54.000 0.143 0.000 0.879 491 D CB 0.821 41.749 40.800 0.214 0.000 1.163 491 D HN 1.078 nan 8.370 nan 0.000 0.472 492 G N 2.048 110.762 108.800 -0.144 0.000 2.179 492 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.220 492 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.220 492 G C 0.534 175.399 174.900 -0.058 0.000 0.990 492 G CA 0.076 45.007 45.100 -0.282 0.000 0.646 492 G HN 0.559 nan 8.290 nan 0.000 0.517 493 T N 3.483 118.067 114.554 0.051 0.000 2.888 493 T HA 0.434 4.784 4.350 -0.001 0.000 0.301 493 T C -2.164 172.602 174.700 0.111 0.000 1.001 493 T CA -0.173 61.985 62.100 0.097 0.000 1.147 493 T CB 1.307 70.281 68.868 0.176 0.000 0.931 493 T HN 0.118 nan 8.240 nan 0.000 0.541 494 P HA 0.131 nan 4.420 nan 0.000 0.262 494 P C 0.362 177.772 177.300 0.183 0.000 1.199 494 P CA -0.272 62.874 63.100 0.077 0.000 0.763 494 P CB -0.028 31.696 31.700 0.040 0.000 0.790 495 c N 2.501 121.210 118.600 0.182 0.000 3.101 495 c HA 0.806 5.376 4.570 -0.001 0.000 0.253 495 c C 0.479 174.653 174.090 0.139 0.000 1.754 495 c CA -0.188 56.295 56.329 0.256 0.000 1.756 495 c CB -0.693 41.929 42.510 0.187 0.000 3.227 495 c HN 0.696 nan 8.230 nan 0.000 0.483 496 G N 0.928 109.788 108.800 0.099 0.000 2.347 496 G HA2 0.378 4.338 3.960 -0.001 0.000 0.321 496 G HA3 0.378 4.338 3.960 -0.001 0.000 0.321 496 G C -3.437 171.487 174.900 0.040 0.000 1.412 496 G CA -0.692 44.449 45.100 0.068 0.000 0.990 496 G HN -0.016 nan 8.290 nan 0.000 0.637 497 P HA 0.342 nan 4.420 nan 0.000 0.260 497 P C 0.889 178.191 177.300 0.003 0.000 1.185 497 P CA 1.646 64.762 63.100 0.025 0.000 0.763 497 P CB 0.827 32.551 31.700 0.039 0.000 0.776 498 A N 2.648 125.438 122.820 -0.049 0.000 2.816 498 A HA -0.259 4.061 4.320 -0.001 0.000 0.270 498 A C 0.166 177.571 177.584 -0.300 0.000 1.413 498 A CA 1.185 53.114 52.037 -0.180 0.000 0.866 498 A CB -2.631 16.262 19.000 -0.180 0.000 1.032 498 A HN 0.669 nan 8.150 nan 0.000 0.642 499 Q N -1.356 118.369 119.800 -0.125 0.000 2.356 499 Q HA 0.741 5.080 4.340 -0.001 0.000 0.270 499 Q C -0.318 175.652 176.000 -0.049 0.000 1.058 499 Q CA 0.273 56.027 55.803 -0.080 0.000 0.802 499 Q CB 2.268 31.010 28.738 0.007 0.000 1.303 499 Q HN 1.308 nan 8.270 nan 0.000 0.444 500 A N 1.056 123.836 122.820 -0.066 0.000 2.539 500 A HA 0.671 4.990 4.320 -0.001 0.000 0.296 500 A C -0.950 176.601 177.584 -0.055 0.000 1.073 500 A CA -0.641 51.361 52.037 -0.058 0.000 0.700 500 A CB 1.079 19.995 19.000 -0.140 0.000 1.296 500 A HN 0.852 nan 8.150 nan 0.000 0.405 501 c N 2.002 120.598 118.600 -0.008 0.000 2.593 501 c HA 0.657 5.227 4.570 -0.001 0.000 0.409 501 c C 0.046 174.113 174.090 -0.039 0.000 1.304 501 c CA -0.314 56.011 56.329 -0.007 0.000 2.007 501 c CB -0.560 41.999 42.510 0.082 0.000 2.614 501 c HN 0.698 nan 8.230 nan 0.000 0.585 502 M N 2.464 122.048 119.600 -0.027 0.000 2.165 502 M HA 0.343 4.822 4.480 -0.001 0.000 0.283 502 M C 0.566 176.881 176.300 0.025 0.000 0.978 502 M CA -0.047 55.254 55.300 0.002 0.000 0.948 502 M CB 0.900 33.496 32.600 -0.006 0.000 1.599 502 M HN 1.069 nan 8.290 nan 0.000 0.450 503 G N 2.175 111.007 108.800 0.053 0.000 2.371 503 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.299 503 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.299 503 G C 0.939 175.862 174.900 0.040 0.000 1.014 503 G CA 1.061 46.184 45.100 0.038 0.000 1.097 503 G HN 1.628 nan 8.290 nan 0.000 0.512 504 G N -1.373 107.429 108.800 0.004 0.000 2.189 504 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.267 504 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.267 504 G C 0.463 175.275 174.900 -0.148 0.000 0.975 504 G CA 1.200 46.243 45.100 -0.096 0.000 0.644 504 G HN 1.070 nan 8.290 nan 0.000 0.537 505 R N -0.859 119.589 120.500 -0.087 0.000 2.637 505 R HA 0.532 4.871 4.340 -0.001 0.000 0.291 505 R C -0.179 176.062 176.300 -0.097 0.000 0.963 505 R CA -0.382 55.660 56.100 -0.096 0.000 0.901 505 R CB 1.699 31.974 30.300 -0.042 0.000 1.160 505 R HN 0.279 nan 8.270 nan 0.000 0.457 506 c N 5.943 124.473 118.600 -0.117 0.000 2.383 506 c HA 0.405 4.974 4.570 -0.001 0.000 0.350 506 c C -0.224 173.847 174.090 -0.031 0.000 1.173 506 c CA -0.401 55.877 56.329 -0.084 0.000 1.645 506 c CB -1.526 40.922 42.510 -0.103 0.000 2.221 506 c HN 0.562 nan 8.230 nan 0.000 0.528 507 L N 4.217 125.430 121.223 -0.016 0.000 2.347 507 L HA 0.629 4.969 4.340 -0.001 0.000 0.268 507 L C 0.237 177.138 176.870 0.052 0.000 1.019 507 L CA -0.388 54.465 54.840 0.021 0.000 0.806 507 L CB 1.094 43.161 42.059 0.014 0.000 1.339 507 L HN 0.757 nan 8.230 nan 0.000 0.463 508 H N 0.000 119.060 119.070 -0.017 0.000 2.539 508 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 508 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 508 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 508 H HN 0.000 nan 8.280 nan 0.000 0.496