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 3b2z_1_B DATA FIRST_RESID 216 DATA SEQUENCE LSRFVETLVV ADDKMAAFHG AGLKRYLLTV MAAAAKAFKH PSIRNPVSLV DATA SEQUENCE VTRLVILXXX XXGPQVGPSA AQTLRSFcAW QRGLNTPEDS DPDHFDTAIL DATA SEQUENCE FTRQDLcGVS TcDTLGMADV GTVcDPARSc AIVEDDGLQS AFTAAHQLGH DATA SEQUENCE VFNMLHDNSK PcISLNGPLS TSRHVMAPVM AHVDPEEPWS PcSARFITDF DATA SEQUENCE LDNGYGHcLL DKPEAPLHLP VTFPGKDYDA DRQcQLTFGP DSRHcPQLPP DATA SEQUENCE PcAALWcSGH LNGHAMcQTK HSPWADGTPc GPAQAcMGGR cL 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 216 L HA 0.000 nan 4.340 nan 0.000 0.249 216 L C 0.000 176.860 176.870 -0.016 0.000 1.165 216 L CA 0.000 54.849 54.840 0.015 0.000 0.813 216 L CB 0.000 42.075 42.059 0.026 0.000 0.961 217 S N 1.946 117.625 115.700 -0.034 0.000 2.592 217 S HA 0.745 5.215 4.470 0.001 0.000 0.271 217 S C -0.197 174.243 174.600 -0.265 0.000 1.326 217 S CA -0.692 57.400 58.200 -0.179 0.000 1.024 217 S CB 1.380 64.440 63.200 -0.233 0.000 0.921 217 S HN 0.642 nan 8.310 nan 0.000 0.527 218 R N 0.554 120.789 120.500 -0.442 0.000 2.686 218 R HA 0.584 4.924 4.340 0.001 0.000 0.286 218 R C -1.656 174.367 176.300 -0.462 0.000 0.969 218 R CA -0.482 55.455 56.100 -0.273 0.000 0.898 218 R CB 1.471 31.742 30.300 -0.049 0.000 1.183 218 R HN 0.637 nan 8.270 nan 0.000 0.456 219 F N 1.057 121.045 119.950 0.064 0.000 2.518 219 F HA 0.337 4.864 4.527 0.001 0.000 0.323 219 F C 0.002 175.846 175.800 0.073 0.000 1.129 219 F CA -1.061 56.975 58.000 0.059 0.000 0.920 219 F CB 1.975 41.005 39.000 0.050 0.000 1.160 219 F HN 0.069 nan 8.300 nan 0.000 0.440 220 V N 2.751 122.795 119.914 0.217 0.000 2.247 220 V HA 0.166 4.287 4.120 0.001 0.000 0.262 220 V C -0.071 176.118 176.094 0.158 0.000 1.096 220 V CA -0.857 61.548 62.300 0.174 0.000 0.895 220 V CB 0.064 31.976 31.823 0.148 0.000 1.141 220 V HN 0.689 nan 8.190 nan 0.000 0.478 221 E N 2.909 123.212 120.200 0.172 0.000 2.168 221 E HA 0.088 4.439 4.350 0.001 0.000 0.254 221 E C 0.150 176.847 176.600 0.161 0.000 1.228 221 E CA 0.148 56.644 56.400 0.161 0.000 0.956 221 E CB 0.131 29.935 29.700 0.173 0.000 1.031 221 E HN 0.601 nan 8.360 nan 0.000 0.441 222 T N 3.485 118.106 114.554 0.111 0.000 2.795 222 T HA 0.293 4.643 4.350 0.001 0.000 0.282 222 T C -0.318 174.376 174.700 -0.011 0.000 0.980 222 T CA -0.713 61.426 62.100 0.066 0.000 1.012 222 T CB 0.762 69.669 68.868 0.065 0.000 0.936 222 T HN 0.207 nan 8.240 nan 0.000 0.457 223 L N 5.136 126.259 121.223 -0.168 0.000 2.276 223 L HA 0.553 4.894 4.340 0.001 0.000 0.286 223 L C -0.790 176.035 176.870 -0.075 0.000 1.061 223 L CA -0.230 54.428 54.840 -0.304 0.000 0.807 223 L CB 0.665 42.139 42.059 -0.974 0.000 1.177 223 L HN 0.413 nan 8.230 nan 0.000 0.429 224 V N 6.165 126.086 119.914 0.010 0.000 2.370 224 V HA 0.514 4.635 4.120 0.001 0.000 0.283 224 V C -0.301 175.872 176.094 0.132 0.000 1.023 224 V CA -0.590 61.780 62.300 0.117 0.000 0.857 224 V CB 1.606 33.498 31.823 0.114 0.000 0.985 224 V HN 0.546 nan 8.190 nan 0.000 0.443 225 V N 3.659 123.683 119.914 0.184 0.000 2.604 225 V HA 0.896 5.016 4.120 0.001 0.000 0.305 225 V C 0.179 176.345 176.094 0.120 0.000 1.043 225 V CA -0.576 61.823 62.300 0.164 0.000 0.888 225 V CB 1.813 33.801 31.823 0.274 0.000 0.995 225 V HN 0.978 nan 8.190 nan 0.000 0.429 226 A N 2.895 125.766 122.820 0.086 0.000 2.365 226 A HA 0.834 5.155 4.320 0.001 0.000 0.318 226 A C -0.672 176.921 177.584 0.016 0.000 1.091 226 A CA -0.660 51.419 52.037 0.070 0.000 0.763 226 A CB 1.195 20.233 19.000 0.065 0.000 1.248 226 A HN 0.908 nan 8.150 nan 0.000 0.442 227 D N 0.873 121.267 120.400 -0.010 0.000 2.432 227 D HA 0.195 4.836 4.640 0.001 0.000 0.258 227 D C 0.534 176.834 176.300 -0.001 0.000 1.146 227 D CA 0.013 53.989 54.000 -0.040 0.000 1.015 227 D CB 0.351 41.103 40.800 -0.080 0.000 1.107 227 D HN 0.465 nan 8.370 nan 0.000 0.529 228 D N 0.545 120.939 120.400 -0.011 0.000 2.133 228 D HA -0.289 4.351 4.640 0.001 0.000 0.195 228 D C 1.322 177.636 176.300 0.022 0.000 0.997 228 D CA 1.546 55.550 54.000 0.008 0.000 0.840 228 D CB -0.342 40.456 40.800 -0.002 0.000 0.947 228 D HN 0.489 nan 8.370 nan 0.000 0.452 229 K N -0.877 119.530 120.400 0.012 0.000 2.097 229 K HA -0.070 4.251 4.320 0.001 0.000 0.206 229 K C 2.167 178.799 176.600 0.053 0.000 1.049 229 K CA 1.260 57.560 56.287 0.022 0.000 0.933 229 K CB -0.194 32.303 32.500 -0.006 0.000 0.717 229 K HN 0.092 nan 8.250 nan 0.000 0.442 230 M N 0.542 120.179 119.600 0.062 0.000 2.200 230 M HA -0.045 4.435 4.480 0.001 0.000 0.265 230 M C 1.930 178.347 176.300 0.195 0.000 1.066 230 M CA 1.369 56.748 55.300 0.132 0.000 1.127 230 M CB -0.077 32.598 32.600 0.126 0.000 1.379 230 M HN 0.125 nan 8.290 nan 0.000 0.420 231 A N -0.395 122.497 122.820 0.120 0.000 1.930 231 A HA 0.104 4.424 4.320 0.001 0.000 0.217 231 A C 2.326 179.966 177.584 0.093 0.000 1.175 231 A CA 1.683 53.783 52.037 0.106 0.000 0.627 231 A CB -1.304 17.735 19.000 0.065 0.000 0.815 231 A HN 0.582 nan 8.150 nan 0.000 0.443 232 A N -1.206 121.660 122.820 0.076 0.000 1.902 232 A HA -0.061 4.259 4.320 0.001 0.000 0.217 232 A C 2.057 179.662 177.584 0.034 0.000 1.181 232 A CA 1.606 53.672 52.037 0.048 0.000 0.623 232 A CB -0.687 18.340 19.000 0.045 0.000 0.818 232 A HN 0.607 nan 8.150 nan 0.000 0.443 233 F N -0.419 119.465 119.950 -0.110 0.000 2.113 233 F HA -0.147 4.380 4.527 0.001 0.000 0.297 233 F C 2.557 178.179 175.800 -0.297 0.000 1.103 233 F CA 2.158 60.014 58.000 -0.239 0.000 1.248 233 F CB -0.098 38.685 39.000 -0.362 0.000 0.999 233 F HN 0.337 nan 8.300 nan 0.000 0.475 234 H N -0.333 118.780 119.070 0.071 0.000 2.465 234 H HA 0.216 4.772 4.556 0.001 0.000 0.289 234 H C 1.834 177.132 175.328 -0.049 0.000 1.022 234 H CA 0.898 56.928 56.048 -0.032 0.000 1.340 234 H CB -0.502 29.240 29.762 -0.034 0.000 1.437 234 H HN 0.435 nan 8.280 nan 0.000 0.539 235 G N 0.854 109.705 108.800 0.085 0.000 2.596 235 G HA2 -0.411 3.550 3.960 0.001 0.000 0.295 235 G HA3 -0.411 3.550 3.960 0.001 0.000 0.295 235 G C 1.482 176.419 174.900 0.061 0.000 1.240 235 G CA 1.552 46.678 45.100 0.044 0.000 0.985 235 G HN 0.552 nan 8.290 nan 0.000 0.555 236 A N -0.558 122.287 122.820 0.041 0.000 1.917 236 A HA 0.190 4.511 4.320 0.001 0.000 0.219 236 A C 2.786 180.405 177.584 0.059 0.000 1.182 236 A CA 2.829 54.891 52.037 0.042 0.000 0.633 236 A CB -1.087 17.931 19.000 0.029 0.000 0.819 236 A HN 2.325 nan 8.150 nan 0.000 0.448 237 G N -1.042 107.807 108.800 0.081 0.000 3.094 237 G HA2 0.202 4.162 3.960 0.001 0.000 0.208 237 G HA3 0.202 4.162 3.960 0.001 0.000 0.208 237 G C 1.081 176.048 174.900 0.111 0.000 1.189 237 G CA 0.629 45.798 45.100 0.116 0.000 0.856 237 G HN 0.413 nan 8.290 nan 0.000 0.510 238 L N 0.383 121.646 121.223 0.066 0.000 2.007 238 L HA 0.161 4.502 4.340 0.001 0.000 0.205 238 L C 2.639 179.500 176.870 -0.015 0.000 1.073 238 L CA 1.871 56.697 54.840 -0.023 0.000 0.744 238 L CB -0.607 41.465 42.059 0.020 0.000 0.898 238 L HN 0.098 nan 8.230 nan 0.000 0.435 239 K N -0.584 119.823 120.400 0.012 0.000 2.059 239 K HA -0.292 4.029 4.320 0.001 0.000 0.212 239 K C 2.344 178.953 176.600 0.014 0.000 1.050 239 K CA 2.223 58.514 56.287 0.006 0.000 0.927 239 K CB -0.355 32.157 32.500 0.020 0.000 0.714 239 K HN 0.280 nan 8.250 nan 0.000 0.447 240 R N -0.089 120.445 120.500 0.057 0.000 2.120 240 R HA -0.186 4.155 4.340 0.001 0.000 0.234 240 R C 2.239 178.615 176.300 0.127 0.000 1.123 240 R CA 1.364 57.516 56.100 0.088 0.000 0.975 240 R CB -0.259 30.105 30.300 0.107 0.000 0.866 240 R HN 0.298 nan 8.270 nan 0.000 0.446 241 Y N 0.719 121.003 120.300 -0.027 0.000 2.153 241 Y HA -0.145 4.406 4.550 0.001 0.000 0.289 241 Y C 1.888 177.634 175.900 -0.257 0.000 1.127 241 Y CA 1.657 59.670 58.100 -0.146 0.000 1.131 241 Y CB -0.226 37.998 38.460 -0.394 0.000 0.995 241 Y HN -0.007 nan 8.280 nan 0.000 0.505 242 L N -0.030 121.046 121.223 -0.246 0.000 2.051 242 L HA -0.310 4.031 4.340 0.001 0.000 0.214 242 L C 2.318 179.006 176.870 -0.302 0.000 1.076 242 L CA 1.533 56.135 54.840 -0.396 0.000 0.758 242 L CB -0.622 41.282 42.059 -0.259 0.000 0.890 242 L HN 0.369 nan 8.230 nan 0.000 0.433 243 L N -1.433 119.695 121.223 -0.159 0.000 2.395 243 L HA -0.112 4.228 4.340 0.001 0.000 0.218 243 L C 2.413 179.227 176.870 -0.093 0.000 1.130 243 L CA 0.706 55.494 54.840 -0.088 0.000 0.826 243 L CB -0.547 41.499 42.059 -0.021 0.000 0.941 243 L HN 0.258 nan 8.230 nan 0.000 0.451 244 T N -0.617 113.852 114.554 -0.142 0.000 2.770 244 T HA -0.115 4.236 4.350 0.001 0.000 0.258 244 T C 2.049 176.626 174.700 -0.205 0.000 1.039 244 T CA 1.026 63.059 62.100 -0.111 0.000 1.143 244 T CB -0.094 68.763 68.868 -0.019 0.000 0.866 244 T HN 0.005 nan 8.240 nan 0.000 0.428 245 V N 1.986 121.659 119.914 -0.403 0.000 2.324 245 V HA -0.207 3.913 4.120 0.001 0.000 0.250 245 V C 2.629 178.624 176.094 -0.165 0.000 1.060 245 V CA 1.486 63.568 62.300 -0.362 0.000 1.042 245 V CB -0.546 30.949 31.823 -0.547 0.000 0.650 245 V HN 0.425 nan 8.190 nan 0.000 0.450 246 M N -0.465 119.059 119.600 -0.127 0.000 2.175 246 M HA -0.085 4.396 4.480 0.001 0.000 0.264 246 M C 2.359 178.665 176.300 0.009 0.000 1.063 246 M CA 2.027 57.318 55.300 -0.015 0.000 1.119 246 M CB -1.467 31.131 32.600 -0.004 0.000 1.377 246 M HN 0.413 nan 8.290 nan 0.000 0.415 247 A N -0.223 122.588 122.820 -0.015 0.000 2.019 247 A HA 0.029 4.349 4.320 0.001 0.000 0.219 247 A C 2.331 179.927 177.584 0.020 0.000 1.164 247 A CA 1.876 53.921 52.037 0.013 0.000 0.644 247 A CB -0.660 18.343 19.000 0.004 0.000 0.805 247 A HN 0.483 nan 8.150 nan 0.000 0.449 248 A N -0.711 122.093 122.820 -0.026 0.000 1.975 248 A HA 0.415 4.736 4.320 0.001 0.000 0.215 248 A C 2.330 179.894 177.584 -0.034 0.000 1.170 248 A CA 1.361 53.359 52.037 -0.066 0.000 0.656 248 A CB -0.595 18.291 19.000 -0.190 0.000 0.821 248 A HN 0.894 nan 8.150 nan 0.000 0.449 249 A N -0.251 122.590 122.820 0.034 0.000 2.016 249 A HA 0.376 4.696 4.320 0.001 0.000 0.217 249 A C 2.347 180.130 177.584 0.330 0.000 1.162 249 A CA 1.399 53.551 52.037 0.191 0.000 0.662 249 A CB -0.665 18.468 19.000 0.221 0.000 0.812 249 A HN 0.842 nan 8.150 nan 0.000 0.450 250 A N 0.007 122.950 122.820 0.205 0.000 1.930 250 A HA -0.131 4.190 4.320 0.001 0.000 0.217 250 A C 2.120 179.848 177.584 0.240 0.000 1.175 250 A CA 1.755 53.917 52.037 0.207 0.000 0.627 250 A CB -0.372 18.701 19.000 0.122 0.000 0.815 250 A HN 0.415 nan 8.150 nan 0.000 0.443 251 K N -0.228 120.283 120.400 0.185 0.000 2.288 251 K HA -0.003 4.318 4.320 0.001 0.000 0.201 251 K C 2.080 178.823 176.600 0.238 0.000 1.048 251 K CA 0.927 57.323 56.287 0.182 0.000 0.956 251 K CB -0.245 32.338 32.500 0.138 0.000 0.746 251 K HN 0.392 nan 8.250 nan 0.000 0.461 252 A N 0.641 123.616 122.820 0.258 0.000 1.858 252 A HA -0.127 4.194 4.320 0.001 0.000 0.216 252 A C 1.837 179.699 177.584 0.463 0.000 1.190 252 A CA 1.219 53.421 52.037 0.275 0.000 0.617 252 A CB -0.799 18.317 19.000 0.193 0.000 0.827 252 A HN 0.316 nan 8.150 nan 0.000 0.443 253 F N -0.010 120.158 119.950 0.363 0.000 2.365 253 F HA -0.021 4.506 4.527 0.001 0.000 0.300 253 F C 2.200 178.047 175.800 0.078 0.000 1.090 253 F CA 1.352 59.445 58.000 0.156 0.000 1.408 253 F CB 0.036 39.025 39.000 -0.018 0.000 1.060 253 F HN 0.127 nan 8.300 nan 0.000 0.534 254 K N -1.005 119.561 120.400 0.276 0.000 2.366 254 K HA -0.104 4.217 4.320 0.001 0.000 0.198 254 K C 0.762 177.453 176.600 0.151 0.000 1.044 254 K CA 0.127 56.511 56.287 0.162 0.000 0.973 254 K CB -0.203 32.376 32.500 0.132 0.000 0.767 254 K HN 0.155 nan 8.250 nan 0.000 0.475 255 H N 2.164 121.325 119.070 0.152 0.000 2.886 255 H HA 0.012 4.568 4.556 0.001 0.000 0.329 255 H C -1.782 173.610 175.328 0.105 0.000 1.044 255 H CA -1.314 54.819 56.048 0.142 0.000 1.456 255 H CB 1.348 31.227 29.762 0.195 0.000 1.464 255 H HN -0.047 nan 8.280 nan 0.000 0.573 256 P HA -0.117 nan 4.420 nan 0.000 0.224 256 P C 1.227 178.577 177.300 0.084 0.000 1.142 256 P CA 0.755 63.804 63.100 -0.086 0.000 0.778 256 P CB 0.289 31.885 31.700 -0.173 0.000 0.764 257 S N -0.289 115.629 115.700 0.363 0.000 2.423 257 S HA -0.056 4.415 4.470 0.001 0.000 0.231 257 S C 1.757 176.464 174.600 0.178 0.000 1.014 257 S CA 0.456 58.861 58.200 0.342 0.000 0.965 257 S CB -0.774 62.706 63.200 0.468 0.000 0.785 257 S HN 0.200 nan 8.310 nan 0.000 0.495 258 I N 1.004 121.612 120.570 0.064 0.000 3.291 258 I HA 0.024 4.194 4.170 0.001 0.000 0.279 258 I C 0.590 176.626 176.117 -0.136 0.000 1.294 258 I CA 0.413 61.561 61.300 -0.253 0.000 1.428 258 I CB -0.070 37.498 38.000 -0.719 0.000 1.070 258 I HN 0.184 nan 8.210 nan 0.000 0.478 259 R N 0.211 120.685 120.500 -0.044 0.000 4.016 259 R HA -0.230 4.111 4.340 0.001 0.000 0.385 259 R C -0.548 175.729 176.300 -0.039 0.000 1.158 259 R CA 0.983 57.066 56.100 -0.028 0.000 1.117 259 R CB -2.468 27.823 30.300 -0.014 0.000 1.635 259 R HN 0.454 nan 8.270 nan 0.000 0.560 260 N N -0.148 118.512 118.700 -0.066 0.000 2.242 260 N HA 0.362 5.102 4.740 0.001 0.000 0.292 260 N C -2.946 172.525 175.510 -0.064 0.000 1.125 260 N CA -1.586 51.429 53.050 -0.057 0.000 0.783 260 N CB 2.022 40.477 38.487 -0.054 0.000 1.558 260 N HN -0.209 nan 8.380 nan 0.000 0.472 261 P HA 0.219 nan 4.420 nan 0.000 0.284 261 P C -1.246 175.981 177.300 -0.121 0.000 1.343 261 P CA -0.277 62.772 63.100 -0.085 0.000 0.826 261 P CB 0.634 32.276 31.700 -0.096 0.000 0.956 262 V N 2.631 122.486 119.914 -0.097 0.000 2.419 262 V HA 0.244 4.364 4.120 0.001 0.000 0.287 262 V C 0.219 176.256 176.094 -0.095 0.000 1.017 262 V CA -0.415 61.814 62.300 -0.118 0.000 0.844 262 V CB 1.684 33.435 31.823 -0.121 0.000 1.011 262 V HN 0.328 nan 8.190 nan 0.000 0.429 263 S N 5.476 121.074 115.700 -0.171 0.000 2.399 263 S HA 0.497 4.967 4.470 0.001 0.000 0.301 263 S C 0.030 174.635 174.600 0.008 0.000 1.093 263 S CA -0.352 57.809 58.200 -0.064 0.000 1.077 263 S CB 0.203 63.360 63.200 -0.072 0.000 0.980 263 S HN 0.580 nan 8.310 nan 0.000 0.494 264 L N 4.767 125.984 121.223 -0.011 0.000 2.477 264 L HA 0.276 4.617 4.340 0.001 0.000 0.272 264 L C -0.582 176.331 176.870 0.073 0.000 1.157 264 L CA -0.034 54.801 54.840 -0.009 0.000 0.889 264 L CB 0.567 42.599 42.059 -0.044 0.000 1.158 264 L HN 0.300 nan 8.230 nan 0.000 0.473 265 V N 4.936 124.906 119.914 0.093 0.000 2.569 265 V HA 0.253 4.373 4.120 0.001 0.000 0.301 265 V C -0.200 175.946 176.094 0.085 0.000 1.044 265 V CA -0.649 61.717 62.300 0.109 0.000 0.874 265 V CB 2.349 34.266 31.823 0.158 0.000 1.002 265 V HN 0.344 nan 8.190 nan 0.000 0.424 266 V N 4.606 124.559 119.914 0.066 0.000 2.461 266 V HA 0.314 4.435 4.120 0.001 0.000 0.275 266 V C 1.257 177.378 176.094 0.045 0.000 1.047 266 V CA 0.650 62.981 62.300 0.051 0.000 0.955 266 V CB 1.274 33.119 31.823 0.037 0.000 0.988 266 V HN 1.079 nan 8.190 nan 0.000 0.471 267 T N 1.745 116.328 114.554 0.050 0.000 2.955 267 T HA 0.326 4.677 4.350 0.001 0.000 0.251 267 T C 0.626 175.353 174.700 0.045 0.000 1.002 267 T CA -0.155 61.976 62.100 0.052 0.000 0.970 267 T CB 0.347 69.266 68.868 0.085 0.000 1.091 267 T HN 0.493 nan 8.240 nan 0.000 0.495 268 R N 1.020 121.538 120.500 0.029 0.000 2.512 268 R HA 0.543 4.884 4.340 0.001 0.000 0.291 268 R C -2.089 174.212 176.300 0.002 0.000 1.097 268 R CA -0.777 55.335 56.100 0.020 0.000 0.940 268 R CB 2.052 32.368 30.300 0.028 0.000 1.198 268 R HN 0.322 nan 8.270 nan 0.000 0.429 269 L N 2.407 123.642 121.223 0.020 0.000 2.349 269 L HA 0.753 5.093 4.340 0.001 0.000 0.278 269 L C -0.742 176.156 176.870 0.048 0.000 0.996 269 L CA -0.834 54.024 54.840 0.030 0.000 0.825 269 L CB 1.896 43.967 42.059 0.019 0.000 1.243 269 L HN 0.324 nan 8.230 nan 0.000 0.412 270 V N 2.144 122.103 119.914 0.075 0.000 2.628 270 V HA 0.713 4.833 4.120 0.001 0.000 0.306 270 V C -0.180 175.974 176.094 0.100 0.000 1.045 270 V CA -0.667 61.692 62.300 0.098 0.000 0.905 270 V CB 1.638 33.545 31.823 0.140 0.000 0.997 270 V HN 0.772 nan 8.190 nan 0.000 0.436 271 I N 4.621 125.241 120.570 0.083 0.000 2.377 271 I HA 0.481 4.651 4.170 0.001 0.000 0.293 271 I C 0.050 176.212 176.117 0.074 0.000 0.987 271 I CA -0.473 60.869 61.300 0.069 0.000 1.185 271 I CB 1.667 39.699 38.000 0.054 0.000 1.341 271 I HN 0.527 nan 8.210 nan 0.000 0.455 279 P HA 0.316 nan 4.420 nan 0.000 0.284 279 P C -0.780 176.393 177.300 -0.211 0.000 1.253 279 P CA -0.198 62.645 63.100 -0.428 0.000 0.800 279 P CB 1.368 32.900 31.700 -0.280 0.000 0.961 280 Q N 1.187 120.933 119.800 -0.091 0.000 2.324 280 Q HA 0.243 4.583 4.340 0.001 0.000 0.257 280 Q C 0.221 176.191 176.000 -0.050 0.000 1.080 280 Q CA -0.608 55.158 55.803 -0.062 0.000 0.907 280 Q CB 0.593 29.315 28.738 -0.026 0.000 1.274 280 Q HN 0.363 nan 8.270 nan 0.000 0.434 281 V N 0.740 120.612 119.914 -0.070 0.000 2.555 281 V HA 0.779 4.899 4.120 0.001 0.000 0.286 281 V C 0.676 176.743 176.094 -0.044 0.000 1.044 281 V CA 0.331 62.591 62.300 -0.066 0.000 1.026 281 V CB 0.139 31.907 31.823 -0.091 0.000 0.981 281 V HN 0.924 nan 8.190 nan 0.000 0.480 282 G N 5.164 113.943 108.800 -0.035 0.000 2.757 282 G HA2 -0.103 3.857 3.960 0.001 0.000 0.638 282 G HA3 -0.103 3.857 3.960 0.001 0.000 0.638 282 G C -1.481 173.411 174.900 -0.013 0.000 1.344 282 G CA -0.143 44.943 45.100 -0.024 0.000 0.855 282 G HN 0.742 nan 8.290 nan 0.000 0.537 283 P HA 0.099 nan 4.420 nan 0.000 0.218 283 P C 1.292 178.585 177.300 -0.012 0.000 1.152 283 P CA 1.508 64.601 63.100 -0.011 0.000 0.826 283 P CB 0.017 31.712 31.700 -0.007 0.000 0.790 284 S N -1.309 114.387 115.700 -0.008 0.000 2.614 284 S HA 0.463 4.934 4.470 0.001 0.000 0.265 284 S C 1.451 176.045 174.600 -0.010 0.000 1.303 284 S CA -0.040 58.156 58.200 -0.007 0.000 1.000 284 S CB 0.730 63.929 63.200 -0.002 0.000 0.935 284 S HN 0.105 nan 8.310 nan 0.000 0.551 285 A N 3.188 126.002 122.820 -0.012 0.000 1.898 285 A HA 0.249 4.569 4.320 0.001 0.000 0.214 285 A C 2.318 179.900 177.584 -0.003 0.000 1.183 285 A CA 1.450 53.478 52.037 -0.015 0.000 0.622 285 A CB -1.410 17.581 19.000 -0.016 0.000 0.824 285 A HN 1.120 nan 8.150 nan 0.000 0.444 286 A N -0.454 122.367 122.820 0.002 0.000 1.902 286 A HA -0.220 4.100 4.320 0.001 0.000 0.217 286 A C 2.118 179.714 177.584 0.019 0.000 1.181 286 A CA 1.684 53.726 52.037 0.010 0.000 0.623 286 A CB -0.592 18.411 19.000 0.006 0.000 0.818 286 A HN 0.636 nan 8.150 nan 0.000 0.443 287 Q N -0.991 118.818 119.800 0.016 0.000 2.124 287 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 287 Q C 2.154 178.174 176.000 0.033 0.000 0.977 287 Q CA 1.882 57.698 55.803 0.022 0.000 0.850 287 Q CB -0.388 28.358 28.738 0.014 0.000 0.901 287 Q HN 0.673 nan 8.270 nan 0.000 0.429 288 T N 1.428 115.995 114.554 0.021 0.000 2.788 288 T HA -0.142 4.208 4.350 0.001 0.000 0.268 288 T C 1.731 176.479 174.700 0.079 0.000 1.044 288 T CA 0.943 63.056 62.100 0.021 0.000 1.139 288 T CB -0.207 68.646 68.868 -0.025 0.000 0.867 288 T HN 0.133 nan 8.240 nan 0.000 0.454 289 L N 1.298 122.568 121.223 0.078 0.000 1.976 289 L HA -0.011 4.329 4.340 0.001 0.000 0.209 289 L C 2.534 179.497 176.870 0.156 0.000 1.071 289 L CA 1.736 56.657 54.840 0.135 0.000 0.746 289 L CB -0.440 41.670 42.059 0.084 0.000 0.890 289 L HN 0.031 nan 8.230 nan 0.000 0.432 290 R N -0.869 119.689 120.500 0.097 0.000 2.096 290 R HA -0.202 4.138 4.340 0.001 0.000 0.240 290 R C 2.536 178.898 176.300 0.103 0.000 1.139 290 R CA 1.670 57.820 56.100 0.083 0.000 0.952 290 R CB -0.895 29.438 30.300 0.056 0.000 0.854 290 R HN 0.515 nan 8.270 nan 0.000 0.436 291 S N 0.276 116.043 115.700 0.112 0.000 2.356 291 S HA -0.181 4.289 4.470 0.001 0.000 0.223 291 S C 1.694 176.416 174.600 0.204 0.000 1.032 291 S CA 1.263 59.540 58.200 0.128 0.000 1.005 291 S CB -0.274 62.980 63.200 0.089 0.000 0.867 291 S HN 0.364 nan 8.310 nan 0.000 0.449 292 F N 1.333 121.324 119.950 0.068 0.000 2.146 292 F HA -0.042 4.486 4.527 0.001 0.000 0.298 292 F C 2.602 178.533 175.800 0.218 0.000 1.096 292 F CA 1.176 59.247 58.000 0.119 0.000 1.275 292 F CB -1.115 37.908 39.000 0.039 0.000 1.008 292 F HN 0.345 nan 8.300 nan 0.000 0.480 293 c N 0.443 119.070 118.600 0.044 0.000 2.413 293 c HA -0.099 4.472 4.570 0.001 0.000 0.276 293 c C 3.128 177.191 174.090 -0.045 0.000 1.236 293 c CA 1.512 57.809 56.329 -0.055 0.000 1.735 293 c CB -1.710 40.827 42.510 0.044 0.000 2.031 293 c HN 0.609 nan 8.230 nan 0.000 0.474 294 A N -1.943 120.898 122.820 0.035 0.000 2.014 294 A HA -0.154 4.166 4.320 0.001 0.000 0.218 294 A C 1.868 179.490 177.584 0.064 0.000 1.163 294 A CA 1.300 53.362 52.037 0.042 0.000 0.652 294 A CB -0.844 18.195 19.000 0.065 0.000 0.808 294 A HN 0.869 nan 8.150 nan 0.000 0.449 295 W N 0.404 121.647 121.300 -0.096 0.000 2.494 295 W HA -0.094 4.567 4.660 0.001 0.000 0.286 295 W C 2.197 178.638 176.519 -0.130 0.000 1.218 295 W CA 1.338 58.636 57.345 -0.077 0.000 1.313 295 W CB 0.021 29.469 29.460 -0.020 0.000 1.105 295 W HN 0.426 nan 8.180 nan 0.000 0.561 296 Q N 1.298 121.033 119.800 -0.109 0.000 2.197 296 Q HA -0.254 4.086 4.340 0.001 0.000 0.207 296 Q C 1.959 177.845 176.000 -0.189 0.000 0.984 296 Q CA 1.895 57.538 55.803 -0.268 0.000 0.869 296 Q CB -0.472 28.029 28.738 -0.396 0.000 0.906 296 Q HN 0.405 nan 8.270 nan 0.000 0.426 297 R N -0.532 119.866 120.500 -0.169 0.000 2.103 297 R HA -0.141 4.200 4.340 0.001 0.000 0.242 297 R C 2.381 178.564 176.300 -0.195 0.000 1.142 297 R CA 1.320 57.331 56.100 -0.147 0.000 0.960 297 R CB -0.738 29.498 30.300 -0.105 0.000 0.858 297 R HN 0.438 nan 8.270 nan 0.000 0.439 298 G N 0.406 109.041 108.800 -0.275 0.000 2.535 298 G HA2 -0.162 3.799 3.960 0.001 0.000 0.218 298 G HA3 -0.162 3.799 3.960 0.001 0.000 0.218 298 G C 1.228 175.965 174.900 -0.271 0.000 1.122 298 G CA 0.329 45.264 45.100 -0.275 0.000 0.769 298 G HN 0.179 nan 8.290 nan 0.000 0.549 299 L N -0.600 120.459 121.223 -0.273 0.000 2.616 299 L HA 0.242 4.583 4.340 0.001 0.000 0.229 299 L C 0.467 177.329 176.870 -0.013 0.000 1.110 299 L CA -0.253 54.512 54.840 -0.125 0.000 0.884 299 L CB 0.097 42.076 42.059 -0.132 0.000 1.115 299 L HN 0.031 nan 8.230 nan 0.000 0.481 300 N N 0.946 119.523 118.700 -0.205 0.000 2.438 300 N HA 0.127 4.867 4.740 0.001 0.000 0.282 300 N C -0.192 175.152 175.510 -0.276 0.000 1.037 300 N CA -0.045 52.681 53.050 -0.539 0.000 0.942 300 N CB 1.415 39.348 38.487 -0.923 0.000 1.136 300 N HN -0.018 nan 8.380 nan 0.000 0.481 301 T N 1.030 115.470 114.554 -0.190 0.000 2.913 301 T HA 0.294 4.645 4.350 0.001 0.000 0.297 301 T C -1.598 173.121 174.700 0.033 0.000 1.029 301 T CA -1.202 60.874 62.100 -0.039 0.000 1.104 301 T CB 1.223 70.095 68.868 0.006 0.000 0.964 301 T HN 0.283 nan 8.240 nan 0.000 0.532 302 P HA -0.030 nan 4.420 nan 0.000 0.216 302 P C 0.424 177.685 177.300 -0.065 0.000 1.150 302 P CA 1.081 64.163 63.100 -0.029 0.000 0.843 302 P CB 0.201 31.877 31.700 -0.041 0.000 0.787 303 E N -0.554 119.583 120.200 -0.105 0.000 2.202 303 E HA 0.028 4.379 4.350 0.001 0.000 0.272 303 E C 0.519 176.857 176.600 -0.437 0.000 0.951 303 E CA -0.471 55.805 56.400 -0.208 0.000 0.813 303 E CB 0.943 30.566 29.700 -0.129 0.000 1.151 303 E HN 0.062 nan 8.360 nan 0.000 0.398 304 D N 1.452 121.529 120.400 -0.538 0.000 2.309 304 D HA -0.166 4.474 4.640 0.001 0.000 0.212 304 D C 1.198 177.328 176.300 -0.283 0.000 0.968 304 D CA 1.222 54.836 54.000 -0.643 0.000 0.882 304 D CB 0.118 40.715 40.800 -0.339 0.000 0.918 304 D HN 0.270 nan 8.370 nan 0.000 0.503 305 S N -0.624 114.970 115.700 -0.176 0.000 2.475 305 S HA -0.037 4.433 4.470 0.001 0.000 0.224 305 S C 0.621 175.193 174.600 -0.046 0.000 1.042 305 S CA -0.133 58.016 58.200 -0.086 0.000 0.935 305 S CB -0.277 62.880 63.200 -0.072 0.000 0.801 305 S HN 0.104 nan 8.310 nan 0.000 0.509 306 D N 3.889 124.263 120.400 -0.043 0.000 2.531 306 D HA 0.144 4.784 4.640 0.001 0.000 0.239 306 D C -1.757 174.560 176.300 0.028 0.000 1.144 306 D CA -1.265 52.731 54.000 -0.007 0.000 0.869 306 D CB 0.916 41.714 40.800 -0.003 0.000 1.160 306 D HN 0.040 nan 8.370 nan 0.000 0.484 307 P HA -0.096 nan 4.420 nan 0.000 0.226 307 P C -0.023 177.314 177.300 0.062 0.000 1.146 307 P CA 0.866 63.986 63.100 0.032 0.000 0.773 307 P CB 0.247 31.957 31.700 0.016 0.000 0.772 308 D N -3.315 117.127 120.400 0.070 0.000 2.369 308 D HA 0.007 4.647 4.640 0.001 0.000 0.211 308 D C 0.467 176.833 176.300 0.110 0.000 1.077 308 D CA 0.084 54.141 54.000 0.095 0.000 0.842 308 D CB -0.395 40.446 40.800 0.068 0.000 0.947 308 D HN 0.292 nan 8.370 nan 0.000 0.509 309 H N 0.497 119.553 119.070 -0.024 0.000 2.690 309 H HA 0.267 4.824 4.556 0.001 0.000 0.365 309 H C -0.545 174.769 175.328 -0.024 0.000 1.142 309 H CA 0.017 55.979 56.048 -0.144 0.000 1.417 309 H CB 0.261 29.944 29.762 -0.133 0.000 1.446 309 H HN -0.163 nan 8.280 nan 0.000 0.599 310 F N 0.776 120.399 119.950 -0.545 0.000 2.601 310 F HA 0.332 4.860 4.527 0.001 0.000 0.309 310 F C -0.099 175.520 175.800 -0.302 0.000 1.089 310 F CA -1.121 56.722 58.000 -0.262 0.000 0.940 310 F CB 1.268 40.187 39.000 -0.134 0.000 1.273 310 F HN 0.390 nan 8.300 nan 0.000 0.450 311 D N -0.016 120.476 120.400 0.154 0.000 2.346 311 D HA 0.106 4.746 4.640 0.001 0.000 0.206 311 D C 0.344 176.723 176.300 0.130 0.000 1.001 311 D CA 1.038 55.100 54.000 0.103 0.000 0.871 311 D CB 0.834 41.695 40.800 0.102 0.000 0.943 311 D HN 0.577 nan 8.370 nan 0.000 0.518 312 T N -0.716 113.973 114.554 0.225 0.000 2.830 312 T HA 0.576 4.927 4.350 0.001 0.000 0.322 312 T C -2.010 172.760 174.700 0.116 0.000 1.501 312 T CA -0.632 61.575 62.100 0.178 0.000 1.036 312 T CB 1.764 70.693 68.868 0.102 0.000 1.379 312 T HN -0.053 nan 8.240 nan 0.000 0.493 313 A N 3.394 126.273 122.820 0.097 0.000 2.355 313 A HA 0.886 5.206 4.320 0.001 0.000 0.317 313 A C -0.886 176.849 177.584 0.252 0.000 1.094 313 A CA -0.730 51.342 52.037 0.057 0.000 0.764 313 A CB 0.783 19.770 19.000 -0.022 0.000 1.230 313 A HN 0.784 nan 8.150 nan 0.000 0.448 314 I N 2.069 122.761 120.570 0.204 0.000 2.465 314 I HA 0.432 4.602 4.170 0.001 0.000 0.291 314 I C -1.107 174.966 176.117 -0.074 0.000 1.014 314 I CA -0.861 60.479 61.300 0.066 0.000 1.093 314 I CB 1.791 39.770 38.000 -0.034 0.000 1.267 314 I HN 0.532 nan 8.210 nan 0.000 0.431 315 L N 6.420 127.328 121.223 -0.526 0.000 2.287 315 L HA 0.555 4.895 4.340 0.001 0.000 0.287 315 L C -1.335 175.244 176.870 -0.486 0.000 1.022 315 L CA 0.077 54.499 54.840 -0.697 0.000 0.814 315 L CB 0.824 41.931 42.059 -1.586 0.000 1.217 315 L HN 0.289 nan 8.230 nan 0.000 0.420 316 F N 3.559 123.383 119.950 -0.210 0.000 2.410 316 F HA 0.548 5.076 4.527 0.001 0.000 0.349 316 F C 0.868 176.591 175.800 -0.127 0.000 1.117 316 F CA -0.069 57.856 58.000 -0.125 0.000 1.104 316 F CB 1.776 40.747 39.000 -0.049 0.000 1.122 316 F HN 0.527 nan 8.300 nan 0.000 0.483 317 T N 2.393 116.958 114.554 0.019 0.000 2.926 317 T HA 0.414 4.764 4.350 0.001 0.000 0.289 317 T C 0.814 175.502 174.700 -0.021 0.000 1.054 317 T CA -0.608 61.476 62.100 -0.026 0.000 1.015 317 T CB 1.468 70.281 68.868 -0.091 0.000 1.167 317 T HN 0.589 nan 8.240 nan 0.000 0.526 318 R N 0.501 120.970 120.500 -0.051 0.000 2.335 318 R HA 0.216 4.557 4.340 0.001 0.000 0.210 318 R C 0.767 177.010 176.300 -0.095 0.000 0.892 318 R CA -0.067 55.968 56.100 -0.108 0.000 1.048 318 R CB 0.125 30.350 30.300 -0.125 0.000 1.067 318 R HN 0.668 nan 8.270 nan 0.000 0.524 319 Q N 1.520 121.280 119.800 -0.067 0.000 2.349 319 Q HA -0.074 4.267 4.340 0.001 0.000 0.287 319 Q C -0.687 175.278 176.000 -0.059 0.000 1.044 319 Q CA 0.409 56.179 55.803 -0.055 0.000 0.918 319 Q CB 0.619 29.328 28.738 -0.049 0.000 1.242 319 Q HN -0.027 nan 8.270 nan 0.000 0.405 320 D N 4.885 125.257 120.400 -0.048 0.000 2.745 320 D HA 0.008 4.649 4.640 0.001 0.000 0.229 320 D C 0.806 177.083 176.300 -0.038 0.000 1.088 320 D CA 0.352 54.326 54.000 -0.043 0.000 1.054 320 D CB -0.035 40.747 40.800 -0.031 0.000 1.132 320 D HN 0.515 nan 8.370 nan 0.000 0.464 321 L N -0.607 120.589 121.223 -0.044 0.000 2.201 321 L HA -0.137 4.204 4.340 0.001 0.000 0.212 321 L C 1.941 178.791 176.870 -0.033 0.000 1.105 321 L CA 0.709 55.525 54.840 -0.039 0.000 0.775 321 L CB 0.031 42.061 42.059 -0.048 0.000 0.913 321 L HN 0.344 nan 8.230 nan 0.000 0.440 322 c N -0.715 117.863 118.600 -0.036 0.000 2.673 322 c HA 0.164 4.734 4.570 0.001 0.000 0.264 322 c C 2.381 176.456 174.090 -0.025 0.000 1.304 322 c CA 0.352 56.662 56.329 -0.031 0.000 1.727 322 c CB -0.803 41.684 42.510 -0.038 0.000 1.932 322 c HN 0.630 nan 8.230 nan 0.000 0.563 323 G N -0.444 108.342 108.800 -0.024 0.000 2.986 323 G HA2 0.203 4.163 3.960 0.001 0.000 0.213 323 G HA3 0.203 4.163 3.960 0.001 0.000 0.213 323 G C 1.181 176.073 174.900 -0.013 0.000 1.156 323 G CA 0.624 45.713 45.100 -0.017 0.000 0.763 323 G HN 0.386 nan 8.290 nan 0.000 0.547 324 V N 0.175 120.080 119.914 -0.015 0.000 3.539 324 V HA 0.213 4.334 4.120 0.001 0.000 0.262 324 V C 1.000 177.087 176.094 -0.010 0.000 1.381 324 V CA 0.943 63.236 62.300 -0.012 0.000 1.060 324 V CB 0.816 32.632 31.823 -0.012 0.000 0.842 324 V HN 0.426 nan 8.190 nan 0.000 0.445 325 S N -0.209 115.483 115.700 -0.013 0.000 2.709 325 S HA 0.552 5.023 4.470 0.001 0.000 0.302 325 S C -0.128 174.466 174.600 -0.010 0.000 1.127 325 S CA -0.081 58.113 58.200 -0.010 0.000 0.905 325 S CB 1.747 64.941 63.200 -0.010 0.000 1.151 325 S HN 0.322 nan 8.310 nan 0.000 0.510 326 T N -0.666 113.884 114.554 -0.007 0.000 2.869 326 T HA 0.601 4.951 4.350 0.001 0.000 0.295 326 T C 0.537 175.234 174.700 -0.004 0.000 0.987 326 T CA -0.548 61.549 62.100 -0.005 0.000 1.109 326 T CB -0.782 68.086 68.868 -0.001 0.000 0.932 326 T HN 1.392 nan 8.240 nan 0.000 0.518 327 c N 1.648 120.245 118.600 -0.004 0.000 3.154 327 c HA 0.660 5.230 4.570 0.001 0.000 0.312 327 c C 1.188 175.287 174.090 0.015 0.000 1.349 327 c CA -0.724 55.605 56.329 0.001 0.000 1.518 327 c CB 1.392 43.895 42.510 -0.012 0.000 1.934 327 c HN 0.859 nan 8.230 nan 0.000 0.462 328 D N 0.252 120.677 120.400 0.042 0.000 2.085 328 D HA 0.029 4.670 4.640 0.001 0.000 0.199 328 D C 1.696 178.006 176.300 0.018 0.000 0.981 328 D CA 2.177 56.240 54.000 0.106 0.000 0.834 328 D CB 0.244 41.172 40.800 0.213 0.000 0.992 328 D HN 0.773 nan 8.370 nan 0.000 0.457 329 T N -1.316 113.209 114.554 -0.049 0.000 3.393 329 T HA 0.267 4.617 4.350 0.001 0.000 0.231 329 T C 0.614 175.262 174.700 -0.087 0.000 0.983 329 T CA -0.128 61.875 62.100 -0.160 0.000 1.272 329 T CB 0.649 69.314 68.868 -0.337 0.000 1.214 329 T HN -0.062 nan 8.240 nan 0.000 0.368 330 L N 0.882 122.069 121.223 -0.060 0.000 3.439 330 L HA 0.573 4.913 4.340 0.001 0.000 0.313 330 L C 0.322 177.168 176.870 -0.039 0.000 1.292 330 L CA -0.120 54.692 54.840 -0.046 0.000 1.020 330 L CB 1.168 43.199 42.059 -0.048 0.000 1.424 330 L HN 0.402 nan 8.230 nan 0.000 0.612 331 G N -0.639 108.153 108.800 -0.013 0.000 2.921 331 G HA2 0.723 4.683 3.960 0.001 0.000 0.291 331 G HA3 0.723 4.683 3.960 0.001 0.000 0.291 331 G C -1.704 173.216 174.900 0.033 0.000 1.370 331 G CA -0.523 44.571 45.100 -0.009 0.000 0.847 331 G HN -0.144 nan 8.290 nan 0.000 0.532 332 M N -0.417 119.202 119.600 0.031 0.000 2.365 332 M HA 0.725 5.206 4.480 0.001 0.000 0.287 332 M C -1.105 175.225 176.300 0.049 0.000 1.154 332 M CA -0.088 55.235 55.300 0.037 0.000 0.941 332 M CB 2.227 34.833 32.600 0.011 0.000 1.704 332 M HN 1.460 nan 8.290 nan 0.000 0.479 333 A N 2.177 125.017 122.820 0.033 0.000 2.612 333 A HA 0.748 5.069 4.320 0.001 0.000 0.293 333 A C -1.898 175.667 177.584 -0.032 0.000 1.075 333 A CA -0.848 51.212 52.037 0.037 0.000 0.680 333 A CB 1.287 20.350 19.000 0.106 0.000 1.279 333 A HN 0.674 nan 8.150 nan 0.000 0.411 334 D N 0.632 121.027 120.400 -0.008 0.000 2.264 334 D HA 0.435 5.075 4.640 0.001 0.000 0.249 334 D C -0.023 176.246 176.300 -0.051 0.000 1.070 334 D CA 0.076 54.052 54.000 -0.039 0.000 0.912 334 D CB 1.712 42.507 40.800 -0.008 0.000 1.193 334 D HN 0.222 nan 8.370 nan 0.000 0.427 335 V N 1.014 120.875 119.914 -0.089 0.000 2.530 335 V HA 0.427 4.548 4.120 0.001 0.000 0.282 335 V C 1.103 177.131 176.094 -0.110 0.000 1.048 335 V CA -0.125 62.118 62.300 -0.094 0.000 0.997 335 V CB 0.692 32.450 31.823 -0.109 0.000 0.987 335 V HN 0.844 nan 8.190 nan 0.000 0.477 336 G N 4.004 112.682 108.800 -0.203 0.000 2.422 336 G HA2 -0.173 3.787 3.960 0.001 0.000 0.290 336 G HA3 -0.173 3.787 3.960 0.001 0.000 0.290 336 G C 0.318 175.230 174.900 0.020 0.000 1.059 336 G CA 0.373 45.290 45.100 -0.305 0.000 1.242 336 G HN 1.376 nan 8.290 nan 0.000 0.520 337 T N -3.227 111.355 114.554 0.046 0.000 3.130 337 T HA 0.314 4.664 4.350 0.001 0.000 0.288 337 T C 1.972 176.707 174.700 0.059 0.000 0.936 337 T CA 1.133 63.279 62.100 0.077 0.000 0.897 337 T CB 0.675 69.563 68.868 0.033 0.000 1.178 337 T HN 1.037 nan 8.240 nan 0.000 0.543 338 V N 1.525 121.454 119.914 0.025 0.000 2.277 338 V HA -0.218 3.902 4.120 0.001 0.000 0.253 338 V C 2.042 178.079 176.094 -0.095 0.000 1.067 338 V CA 2.313 64.522 62.300 -0.150 0.000 1.047 338 V CB -0.577 30.942 31.823 -0.506 0.000 0.649 338 V HN 0.812 nan 8.190 nan 0.000 0.447 339 c N 0.159 118.708 118.600 -0.084 0.000 2.688 339 c HA 0.296 4.866 4.570 0.001 0.000 0.297 339 c C 0.592 174.676 174.090 -0.011 0.000 1.308 339 c CA -0.615 55.624 56.329 -0.149 0.000 1.726 339 c CB -1.162 41.044 42.510 -0.505 0.000 1.982 339 c HN 0.596 nan 8.230 nan 0.000 0.604 340 D N 1.994 122.420 120.400 0.043 0.000 2.467 340 D HA 0.178 4.818 4.640 0.001 0.000 0.220 340 D C -1.423 174.898 176.300 0.035 0.000 1.103 340 D CA -2.001 52.038 54.000 0.064 0.000 0.886 340 D CB 1.099 41.948 40.800 0.082 0.000 1.025 340 D HN 0.171 nan 8.370 nan 0.000 0.514 341 P HA -0.013 nan 4.420 nan 0.000 0.244 341 P C 0.607 177.897 177.300 -0.018 0.000 1.211 341 P CA 0.278 63.367 63.100 -0.019 0.000 0.760 341 P CB 0.394 32.059 31.700 -0.059 0.000 0.961 342 A N 0.551 123.373 122.820 0.004 0.000 1.924 342 A HA 0.080 4.401 4.320 0.001 0.000 0.211 342 A C 2.213 179.805 177.584 0.014 0.000 1.198 342 A CA 0.467 52.505 52.037 0.002 0.000 0.657 342 A CB -0.260 18.745 19.000 0.009 0.000 0.852 342 A HN 0.066 nan 8.150 nan 0.000 0.454 343 R N -0.561 119.956 120.500 0.027 0.000 2.334 343 R HA 0.186 4.526 4.340 0.001 0.000 0.212 343 R C 0.615 176.941 176.300 0.044 0.000 0.897 343 R CA 0.343 56.464 56.100 0.035 0.000 1.056 343 R CB 0.234 30.556 30.300 0.036 0.000 1.046 343 R HN 0.277 nan 8.270 nan 0.000 0.513 344 S N 1.153 116.880 115.700 0.045 0.000 4.051 344 S HA 0.131 4.602 4.470 0.001 0.000 0.215 344 S C -0.382 174.271 174.600 0.089 0.000 1.289 344 S CA -0.360 57.873 58.200 0.055 0.000 0.907 344 S CB -0.680 62.547 63.200 0.044 0.000 1.603 344 S HN 0.238 nan 8.310 nan 0.000 0.453 345 c N 1.861 120.524 118.600 0.106 0.000 3.044 345 c HA 1.010 5.580 4.570 0.001 0.000 0.315 345 c C 0.037 174.238 174.090 0.185 0.000 1.320 345 c CA -0.904 55.535 56.329 0.183 0.000 1.582 345 c CB 1.189 43.817 42.510 0.196 0.000 2.039 345 c HN 0.746 nan 8.230 nan 0.000 0.466 346 A N 1.144 124.104 122.820 0.234 0.000 2.540 346 A HA 0.751 5.071 4.320 0.001 0.000 0.297 346 A C -1.554 176.018 177.584 -0.020 0.000 1.056 346 A CA -0.232 51.868 52.037 0.105 0.000 0.700 346 A CB 0.697 19.739 19.000 0.071 0.000 1.280 346 A HN 0.631 nan 8.150 nan 0.000 0.398 347 I N 2.129 122.651 120.570 -0.079 0.000 2.377 347 I HA 0.599 4.770 4.170 0.001 0.000 0.293 347 I C -0.423 175.552 176.117 -0.237 0.000 0.987 347 I CA -0.720 60.451 61.300 -0.215 0.000 1.185 347 I CB 1.280 39.204 38.000 -0.127 0.000 1.341 347 I HN 0.345 nan 8.210 nan 0.000 0.455 348 V N 5.481 125.170 119.914 -0.375 0.000 2.638 348 V HA 0.327 4.448 4.120 0.001 0.000 0.306 348 V C -0.103 175.855 176.094 -0.226 0.000 1.052 348 V CA -0.845 61.241 62.300 -0.356 0.000 0.885 348 V CB 2.426 33.834 31.823 -0.692 0.000 0.999 348 V HN 0.750 nan 8.190 nan 0.000 0.424 349 E N 2.778 122.911 120.200 -0.111 0.000 2.146 349 E HA 0.294 4.644 4.350 0.001 0.000 0.282 349 E C -0.986 175.617 176.600 0.004 0.000 0.989 349 E CA -0.591 55.775 56.400 -0.056 0.000 0.799 349 E CB 1.122 30.782 29.700 -0.066 0.000 1.088 349 E HN 0.748 nan 8.360 nan 0.000 0.397 350 D N 3.569 124.003 120.400 0.056 0.000 2.312 350 D HA 0.024 4.664 4.640 0.001 0.000 0.252 350 D C -0.512 175.741 176.300 -0.079 0.000 1.150 350 D CA -0.191 53.866 54.000 0.094 0.000 0.870 350 D CB 0.936 41.846 40.800 0.183 0.000 1.153 350 D HN 0.492 nan 8.370 nan 0.000 0.457 351 D N 2.704 123.064 120.400 -0.067 0.000 2.760 351 D HA 0.363 5.004 4.640 0.001 0.000 0.314 351 D C 0.641 176.848 176.300 -0.155 0.000 1.464 351 D CA -0.203 53.695 54.000 -0.170 0.000 0.797 351 D CB -0.019 40.688 40.800 -0.156 0.000 1.149 351 D HN 0.577 nan 8.370 nan 0.000 0.455 352 G N 0.006 108.773 108.800 -0.055 0.000 2.352 352 G HA2 -0.161 3.800 3.960 0.001 0.000 0.324 352 G HA3 -0.161 3.800 3.960 0.001 0.000 0.324 352 G C 0.128 175.090 174.900 0.104 0.000 1.249 352 G CA -0.315 44.793 45.100 0.013 0.000 1.053 352 G HN 0.147 nan 8.290 nan 0.000 0.492 353 L N 1.636 122.883 121.223 0.040 0.000 2.313 353 L HA -0.004 4.336 4.340 0.001 0.000 0.214 353 L C 3.102 179.943 176.870 -0.048 0.000 1.119 353 L CA 1.717 56.532 54.840 -0.043 0.000 0.809 353 L CB -0.301 41.730 42.059 -0.047 0.000 0.933 353 L HN 0.774 nan 8.230 nan 0.000 0.449 354 Q N -0.086 119.732 119.800 0.030 0.000 2.436 354 Q HA -0.124 4.217 4.340 0.001 0.000 0.209 354 Q C 1.828 177.891 176.000 0.105 0.000 0.965 354 Q CA 1.462 57.337 55.803 0.120 0.000 0.910 354 Q CB -0.509 28.336 28.738 0.179 0.000 0.980 354 Q HN 0.503 nan 8.270 nan 0.000 0.491 355 S N -0.009 115.729 115.700 0.065 0.000 2.537 355 S HA 0.069 4.540 4.470 0.001 0.000 0.240 355 S C 1.905 176.577 174.600 0.120 0.000 0.981 355 S CA 0.589 58.856 58.200 0.111 0.000 0.948 355 S CB -0.222 63.080 63.200 0.171 0.000 0.759 355 S HN 0.501 nan 8.310 nan 0.000 0.531 356 A N 1.693 124.502 122.820 -0.018 0.000 1.858 356 A HA 0.083 4.404 4.320 0.001 0.000 0.216 356 A C 1.839 179.392 177.584 -0.051 0.000 1.190 356 A CA 1.389 53.369 52.037 -0.096 0.000 0.617 356 A CB -1.233 17.574 19.000 -0.321 0.000 0.827 356 A HN 0.585 nan 8.150 nan 0.000 0.443 357 F N 0.822 120.795 119.950 0.039 0.000 2.126 357 F HA -0.227 4.300 4.527 0.001 0.000 0.299 357 F C 3.017 178.846 175.800 0.048 0.000 1.096 357 F CA 1.730 59.734 58.000 0.008 0.000 1.255 357 F CB -0.604 38.367 39.000 -0.048 0.000 0.997 357 F HN 0.404 nan 8.300 nan 0.000 0.479 358 T N -1.884 112.801 114.554 0.218 0.000 2.915 358 T HA -0.063 4.288 4.350 0.001 0.000 0.269 358 T C 1.896 176.696 174.700 0.166 0.000 1.071 358 T CA 0.917 63.104 62.100 0.145 0.000 1.132 358 T CB -0.425 68.479 68.868 0.060 0.000 0.878 358 T HN 0.221 nan 8.240 nan 0.000 0.479 359 A N 1.341 124.254 122.820 0.155 0.000 1.930 359 A HA 0.594 4.915 4.320 0.001 0.000 0.215 359 A C 2.776 180.523 177.584 0.270 0.000 1.176 359 A CA 1.198 53.322 52.037 0.144 0.000 0.632 359 A CB -1.204 17.883 19.000 0.145 0.000 0.819 359 A HN 0.729 nan 8.150 nan 0.000 0.445 360 A N -0.934 122.077 122.820 0.319 0.000 2.019 360 A HA -0.166 4.155 4.320 0.001 0.000 0.219 360 A C 1.926 179.771 177.584 0.435 0.000 1.164 360 A CA 2.022 54.337 52.037 0.465 0.000 0.644 360 A CB -0.753 18.439 19.000 0.322 0.000 0.805 360 A HN 0.775 nan 8.150 nan 0.000 0.449 361 H N -0.883 118.318 119.070 0.218 0.000 2.372 361 H HA -0.018 4.538 4.556 0.001 0.000 0.301 361 H C 2.127 177.563 175.328 0.180 0.000 1.065 361 H CA 1.697 57.833 56.048 0.147 0.000 1.364 361 H CB 0.103 29.919 29.762 0.091 0.000 1.406 361 H HN 0.350 nan 8.280 nan 0.000 0.521 362 Q N 0.230 120.226 119.800 0.327 0.000 2.172 362 Q HA -0.052 4.288 4.340 0.001 0.000 0.200 362 Q C 2.562 178.729 176.000 0.278 0.000 0.964 362 Q CA 0.746 56.732 55.803 0.306 0.000 0.855 362 Q CB -0.018 28.857 28.738 0.228 0.000 0.918 362 Q HN 0.522 nan 8.270 nan 0.000 0.444 363 L N -0.056 121.366 121.223 0.332 0.000 2.093 363 L HA -0.096 4.244 4.340 0.001 0.000 0.208 363 L C 2.360 179.551 176.870 0.534 0.000 1.085 363 L CA 1.102 56.202 54.840 0.434 0.000 0.755 363 L CB -0.935 41.389 42.059 0.441 0.000 0.904 363 L HN 0.263 nan 8.230 nan 0.000 0.435 364 G N -0.783 108.271 108.800 0.424 0.000 2.529 364 G HA2 -0.312 3.649 3.960 0.001 0.000 0.219 364 G HA3 -0.312 3.649 3.960 0.001 0.000 0.219 364 G C 1.364 176.302 174.900 0.063 0.000 1.177 364 G CA 0.825 46.041 45.100 0.194 0.000 0.773 364 G HN 0.342 nan 8.290 nan 0.000 0.573 365 H N 0.099 119.184 119.070 0.026 0.000 2.289 365 H HA -0.072 4.484 4.556 0.001 0.000 0.296 365 H C 2.933 178.235 175.328 -0.043 0.000 1.091 365 H CA 1.377 57.391 56.048 -0.055 0.000 1.274 365 H CB -0.816 28.909 29.762 -0.062 0.000 1.364 365 H HN 0.165 nan 8.280 nan 0.000 0.490 366 V N 0.767 120.789 119.914 0.179 0.000 2.370 366 V HA -0.256 3.864 4.120 0.001 0.000 0.252 366 V C 1.599 177.616 176.094 -0.128 0.000 1.068 366 V CA 1.522 63.853 62.300 0.052 0.000 1.061 366 V CB -0.704 31.180 31.823 0.101 0.000 0.656 366 V HN 0.191 nan 8.190 nan 0.000 0.455 367 F N 0.284 120.175 119.950 -0.098 0.000 2.696 367 F HA 0.235 4.762 4.527 0.001 0.000 0.296 367 F C 1.338 176.732 175.800 -0.677 0.000 1.181 367 F CA 0.514 58.375 58.000 -0.231 0.000 1.411 367 F CB -0.861 38.150 39.000 0.019 0.000 1.014 367 F HN 0.280 nan 8.300 nan 0.000 0.512 368 N N -0.243 118.087 118.700 -0.616 0.000 2.878 368 N HA -0.243 4.498 4.740 0.001 0.000 0.247 368 N C -0.119 175.325 175.510 -0.110 0.000 1.021 368 N CA 0.612 53.336 53.050 -0.544 0.000 0.873 368 N CB -1.198 36.653 38.487 -1.062 0.000 1.128 368 N HN 0.266 nan 8.380 nan 0.000 0.571 369 M N 0.620 120.167 119.600 -0.088 0.000 2.255 369 M HA 0.342 4.822 4.480 0.001 0.000 0.336 369 M C 0.596 176.753 176.300 -0.238 0.000 1.135 369 M CA -0.056 55.154 55.300 -0.151 0.000 1.145 369 M CB 0.849 33.363 32.600 -0.143 0.000 1.473 369 M HN 0.057 nan 8.290 nan 0.000 0.462 370 L N 0.040 120.991 121.223 -0.454 0.000 2.299 370 L HA 0.464 4.805 4.340 0.001 0.000 0.268 370 L C -0.251 176.499 176.870 -0.200 0.000 1.012 370 L CA -1.040 53.591 54.840 -0.348 0.000 0.816 370 L CB 1.304 43.073 42.059 -0.483 0.000 1.355 370 L HN 0.611 nan 8.230 nan 0.000 0.457 371 H N 0.087 119.114 119.070 -0.072 0.000 2.683 371 H HA -0.017 4.540 4.556 0.001 0.000 0.339 371 H C -0.085 175.204 175.328 -0.065 0.000 1.081 371 H CA -0.680 55.352 56.048 -0.026 0.000 1.432 371 H CB 1.185 30.984 29.762 0.062 0.000 1.462 371 H HN 0.514 nan 8.280 nan 0.000 0.557 372 D N 1.782 122.232 120.400 0.084 0.000 2.311 372 D HA -0.157 4.483 4.640 0.001 0.000 0.212 372 D C 1.409 177.723 176.300 0.024 0.000 0.972 372 D CA 0.994 55.009 54.000 0.025 0.000 0.887 372 D CB 0.029 40.852 40.800 0.037 0.000 0.915 372 D HN 0.657 nan 8.370 nan 0.000 0.497 373 N N 0.112 118.836 118.700 0.041 0.000 2.280 373 N HA -0.091 4.650 4.740 0.001 0.000 0.192 373 N C 0.373 175.902 175.510 0.032 0.000 1.109 373 N CA -0.075 52.991 53.050 0.027 0.000 0.855 373 N CB -0.101 38.395 38.487 0.015 0.000 0.974 373 N HN -0.050 nan 8.380 nan 0.000 0.482 374 S N -0.255 115.467 115.700 0.036 0.000 2.614 374 S HA 0.157 4.627 4.470 0.001 0.000 0.265 374 S C 1.144 175.752 174.600 0.013 0.000 1.303 374 S CA -0.687 57.526 58.200 0.021 0.000 1.000 374 S CB 1.865 65.062 63.200 -0.005 0.000 0.935 374 S HN 0.203 nan 8.310 nan 0.000 0.551 375 K N 1.136 121.548 120.400 0.020 0.000 2.015 375 K HA -0.125 4.195 4.320 0.001 0.000 0.216 375 K C -0.878 175.750 176.600 0.046 0.000 1.052 375 K CA 2.072 58.378 56.287 0.031 0.000 0.937 375 K CB -1.560 30.960 32.500 0.034 0.000 0.719 375 K HN 0.528 nan 8.250 nan 0.000 0.446 376 P HA -0.101 nan 4.420 nan 0.000 0.215 376 P C 1.392 178.754 177.300 0.103 0.000 1.153 376 P CA 1.158 64.335 63.100 0.128 0.000 0.853 376 P CB -0.034 31.818 31.700 0.254 0.000 0.788 377 c N -1.110 117.504 118.600 0.022 0.000 2.440 377 c HA -0.067 4.503 4.570 0.001 0.000 0.278 377 c C 2.640 176.746 174.090 0.027 0.000 1.295 377 c CA 0.347 56.680 56.329 0.007 0.000 1.738 377 c CB -1.696 40.780 42.510 -0.057 0.000 1.987 377 c HN 0.178 nan 8.230 nan 0.000 0.492 378 I N 1.017 121.603 120.570 0.025 0.000 2.194 378 I HA -0.191 3.979 4.170 0.001 0.000 0.246 378 I C 2.734 178.870 176.117 0.032 0.000 1.093 378 I CA 1.844 63.160 61.300 0.026 0.000 1.355 378 I CB -1.477 36.537 38.000 0.023 0.000 1.046 378 I HN 0.339 nan 8.210 nan 0.000 0.413 379 S N 0.351 116.075 115.700 0.041 0.000 2.382 379 S HA -0.141 4.330 4.470 0.001 0.000 0.228 379 S C 1.923 176.550 174.600 0.045 0.000 1.027 379 S CA 1.135 59.361 58.200 0.043 0.000 0.991 379 S CB -0.053 63.178 63.200 0.050 0.000 0.823 379 S HN 0.273 nan 8.310 nan 0.000 0.469 380 L N 1.997 123.254 121.223 0.057 0.000 2.270 380 L HA 0.201 4.541 4.340 0.001 0.000 0.210 380 L C 1.147 178.039 176.870 0.037 0.000 1.104 380 L CA 1.074 55.948 54.840 0.058 0.000 0.804 380 L CB -0.386 41.731 42.059 0.096 0.000 0.937 380 L HN 0.588 nan 8.230 nan 0.000 0.450 381 N N -1.267 117.449 118.700 0.028 0.000 2.238 381 N HA 0.420 5.161 4.740 0.001 0.000 0.235 381 N C 0.221 175.745 175.510 0.023 0.000 1.209 381 N CA 0.405 53.465 53.050 0.016 0.000 0.879 381 N CB 0.698 39.181 38.487 -0.008 0.000 1.136 381 N HN 0.056 nan 8.380 nan 0.000 0.517 382 G N 0.618 109.432 108.800 0.023 0.000 2.697 382 G HA2 -0.112 3.848 3.960 0.001 0.000 0.686 382 G HA3 -0.112 3.848 3.960 0.001 0.000 0.686 382 G C -2.497 172.414 174.900 0.019 0.000 1.179 382 G CA -0.531 44.581 45.100 0.021 0.000 0.765 382 G HN 0.034 nan 8.290 nan 0.000 0.649 383 P HA 0.093 nan 4.420 nan 0.000 0.220 383 P C 1.529 178.834 177.300 0.008 0.000 1.152 383 P CA 0.725 63.832 63.100 0.012 0.000 0.812 383 P CB 0.166 31.873 31.700 0.011 0.000 0.792 384 L N -0.745 120.483 121.223 0.008 0.000 2.939 384 L HA 0.190 4.531 4.340 0.001 0.000 0.239 384 L C 0.759 177.630 176.870 0.002 0.000 1.325 384 L CA -0.182 54.660 54.840 0.003 0.000 1.170 384 L CB -0.629 41.431 42.059 0.003 0.000 1.538 384 L HN -0.073 nan 8.230 nan 0.000 0.452 385 S N 0.029 115.732 115.700 0.005 0.000 2.617 385 S HA 0.639 5.110 4.470 0.001 0.000 0.283 385 S C 0.187 174.781 174.600 -0.010 0.000 1.189 385 S CA -0.492 57.715 58.200 0.011 0.000 1.036 385 S CB 1.154 64.372 63.200 0.030 0.000 1.014 385 S HN 0.405 nan 8.310 nan 0.000 0.522 386 T N 0.735 115.272 114.554 -0.028 0.000 2.932 386 T HA 0.513 4.864 4.350 0.001 0.000 0.289 386 T C -0.340 174.281 174.700 -0.133 0.000 1.039 386 T CA -0.805 61.243 62.100 -0.086 0.000 1.024 386 T CB 1.316 70.112 68.868 -0.120 0.000 1.090 386 T HN 0.328 nan 8.240 nan 0.000 0.496 387 S N 0.917 116.514 115.700 -0.170 0.000 2.686 387 S HA 0.262 4.732 4.470 0.001 0.000 0.324 387 S C 0.748 175.113 174.600 -0.392 0.000 1.172 387 S CA -0.466 57.597 58.200 -0.228 0.000 1.127 387 S CB -0.443 62.637 63.200 -0.200 0.000 1.338 387 S HN 0.655 nan 8.310 nan 0.000 0.547 388 R N 1.210 121.409 120.500 -0.500 0.000 2.496 388 R HA 0.156 4.497 4.340 0.001 0.000 0.369 388 R C -0.425 175.400 176.300 -0.792 0.000 0.896 388 R CA -0.165 55.510 56.100 -0.707 0.000 1.147 388 R CB 0.519 30.382 30.300 -0.728 0.000 1.697 388 R HN 0.512 nan 8.270 nan 0.000 0.518 389 H N -0.966 117.938 119.070 -0.275 0.000 2.771 389 H HA 0.187 4.743 4.556 0.001 0.000 0.367 389 H C 1.262 176.399 175.328 -0.318 0.000 1.172 389 H CA -0.738 55.137 56.048 -0.289 0.000 1.186 389 H CB 1.947 31.601 29.762 -0.181 0.000 1.790 389 H HN -0.281 nan 8.280 nan 0.000 0.556 390 V N 0.806 120.530 119.914 -0.317 0.000 2.392 390 V HA -0.203 3.917 4.120 0.001 0.000 0.249 390 V C 1.770 177.851 176.094 -0.022 0.000 1.059 390 V CA 1.484 63.574 62.300 -0.350 0.000 1.051 390 V CB -0.347 30.945 31.823 -0.885 0.000 0.658 390 V HN 0.583 nan 8.190 nan 0.000 0.455 391 M N 0.248 119.847 119.600 -0.003 0.000 2.719 391 M HA 0.363 4.843 4.480 0.001 0.000 0.247 391 M C 0.604 176.974 176.300 0.117 0.000 1.287 391 M CA -0.674 54.659 55.300 0.055 0.000 1.004 391 M CB -1.197 31.385 32.600 -0.032 0.000 1.514 391 M HN 0.292 nan 8.290 nan 0.000 0.462 392 A N 1.929 124.775 122.820 0.045 0.000 2.407 392 A HA 0.429 4.749 4.320 0.001 0.000 0.248 392 A C -1.114 176.379 177.584 -0.152 0.000 1.082 392 A CA -0.916 51.087 52.037 -0.056 0.000 0.785 392 A CB -0.097 18.827 19.000 -0.127 0.000 1.020 392 A HN 0.257 nan 8.150 nan 0.000 0.489 393 P HA -0.004 nan 4.420 nan 0.000 0.234 393 P C -0.061 177.029 177.300 -0.349 0.000 1.167 393 P CA 1.198 63.994 63.100 -0.507 0.000 0.763 393 P CB -0.480 31.026 31.700 -0.323 0.000 0.835 394 V N -4.481 115.273 119.914 -0.267 0.000 2.971 394 V HA 0.388 4.508 4.120 0.001 0.000 0.309 394 V C 0.011 175.971 176.094 -0.223 0.000 1.130 394 V CA -1.424 60.744 62.300 -0.220 0.000 0.964 394 V CB 2.069 33.797 31.823 -0.159 0.000 1.029 394 V HN -0.217 nan 8.190 nan 0.000 0.427 395 M N 3.206 122.686 119.600 -0.199 0.000 2.760 395 M HA 0.483 4.964 4.480 0.001 0.000 0.314 395 M C 0.394 176.586 176.300 -0.180 0.000 1.582 395 M CA 0.189 55.375 55.300 -0.189 0.000 1.484 395 M CB -0.230 32.292 32.600 -0.130 0.000 1.621 395 M HN 1.104 nan 8.290 nan 0.000 0.470 396 A N 3.886 126.562 122.820 -0.239 0.000 2.326 396 A HA 0.440 4.760 4.320 0.001 0.000 0.303 396 A C -0.233 177.193 177.584 -0.263 0.000 1.164 396 A CA -0.617 51.279 52.037 -0.235 0.000 0.929 396 A CB 0.357 19.173 19.000 -0.306 0.000 1.363 396 A HN 0.814 nan 8.150 nan 0.000 0.498 397 H N 0.511 119.435 119.070 -0.244 0.000 3.109 397 H HA 0.326 4.882 4.556 0.001 0.000 0.266 397 H C -0.731 174.398 175.328 -0.331 0.000 1.334 397 H CA -0.477 55.413 56.048 -0.264 0.000 1.456 397 H CB -1.055 28.606 29.762 -0.168 0.000 1.587 397 H HN 0.145 nan 8.280 nan 0.000 0.500 398 V N 4.021 123.640 119.914 -0.491 0.000 2.509 398 V HA -0.161 3.959 4.120 0.001 0.000 0.297 398 V C 1.062 176.946 176.094 -0.350 0.000 1.014 398 V CA 0.333 62.321 62.300 -0.520 0.000 1.127 398 V CB 0.167 31.563 31.823 -0.712 0.000 0.925 398 V HN 0.767 nan 8.190 nan 0.000 0.480 399 D N 8.085 128.282 120.400 -0.339 0.000 2.426 399 D HA 0.048 4.688 4.640 0.001 0.000 0.261 399 D C -1.423 174.771 176.300 -0.176 0.000 1.245 399 D CA -1.603 52.270 54.000 -0.211 0.000 0.917 399 D CB 1.641 42.309 40.800 -0.219 0.000 1.123 399 D HN 0.268 nan 8.370 nan 0.000 0.508 400 P HA -0.102 nan 4.420 nan 0.000 0.219 400 P C 0.996 178.224 177.300 -0.120 0.000 1.150 400 P CA 0.663 63.715 63.100 -0.081 0.000 0.814 400 P CB 0.376 32.074 31.700 -0.002 0.000 0.787 401 E N 0.221 120.384 120.200 -0.061 0.000 2.208 401 E HA -0.133 4.217 4.350 0.001 0.000 0.193 401 E C 0.587 177.158 176.600 -0.048 0.000 0.988 401 E CA 0.934 57.343 56.400 0.015 0.000 0.828 401 E CB -0.226 29.505 29.700 0.052 0.000 0.763 401 E HN 0.170 nan 8.360 nan 0.000 0.478 402 E N -1.042 119.078 120.200 -0.134 0.000 3.284 402 E HA 0.154 4.505 4.350 0.001 0.000 0.277 402 E C -2.273 174.279 176.600 -0.079 0.000 1.218 402 E CA -1.510 54.848 56.400 -0.070 0.000 0.925 402 E CB 0.956 30.721 29.700 0.108 0.000 1.409 402 E HN 0.008 nan 8.360 nan 0.000 0.388 403 P HA -0.071 nan 4.420 nan 0.000 0.218 403 P C -0.588 176.427 177.300 -0.475 0.000 1.149 403 P CA 0.967 63.796 63.100 -0.450 0.000 0.817 403 P CB 0.130 31.419 31.700 -0.685 0.000 0.785 404 W N 0.400 121.648 121.300 -0.087 0.000 2.520 404 W HA 0.420 5.081 4.660 0.001 0.000 0.323 404 W C 0.557 176.871 176.519 -0.342 0.000 1.062 404 W CA -0.661 56.586 57.345 -0.164 0.000 1.215 404 W CB 0.543 29.899 29.460 -0.173 0.000 1.340 404 W HN -0.260 nan 8.180 nan 0.000 0.516 405 S N 2.083 117.614 115.700 -0.282 0.000 2.592 405 S HA 0.256 4.726 4.470 0.001 0.000 0.271 405 S C -1.760 172.724 174.600 -0.194 0.000 1.326 405 S CA -0.986 56.859 58.200 -0.591 0.000 1.024 405 S CB 1.430 64.373 63.200 -0.427 0.000 0.921 405 S HN 0.291 nan 8.310 nan 0.000 0.527 406 P HA -0.126 nan 4.420 nan 0.000 0.218 406 P C 1.564 178.872 177.300 0.012 0.000 1.146 406 P CA 0.875 63.950 63.100 -0.041 0.000 0.820 406 P CB -0.163 31.520 31.700 -0.028 0.000 0.778 407 c N -1.353 117.252 118.600 0.008 0.000 2.476 407 c HA -0.068 4.502 4.570 0.001 0.000 0.278 407 c C 2.826 176.982 174.090 0.109 0.000 1.274 407 c CA 1.536 57.912 56.329 0.079 0.000 1.713 407 c CB -1.536 40.978 42.510 0.008 0.000 2.039 407 c HN 0.185 nan 8.230 nan 0.000 0.484 408 S N 1.072 116.788 115.700 0.026 0.000 2.370 408 S HA -0.107 4.363 4.470 0.001 0.000 0.226 408 S C 2.180 176.794 174.600 0.023 0.000 1.033 408 S CA 1.472 59.690 58.200 0.029 0.000 1.011 408 S CB -0.622 62.638 63.200 0.100 0.000 0.852 408 S HN 0.832 nan 8.310 nan 0.000 0.457 409 A N 1.753 124.581 122.820 0.012 0.000 1.902 409 A HA -0.140 4.181 4.320 0.001 0.000 0.217 409 A C 2.096 179.700 177.584 0.034 0.000 1.181 409 A CA 1.927 53.953 52.037 -0.018 0.000 0.623 409 A CB -0.522 18.477 19.000 -0.002 0.000 0.818 409 A HN 0.383 nan 8.150 nan 0.000 0.443 410 R N -1.323 119.230 120.500 0.089 0.000 2.066 410 R HA -0.044 4.297 4.340 0.001 0.000 0.232 410 R C 1.705 178.071 176.300 0.109 0.000 1.131 410 R CA 1.717 57.873 56.100 0.095 0.000 0.955 410 R CB -0.767 29.602 30.300 0.114 0.000 0.851 410 R HN 0.407 nan 8.270 nan 0.000 0.432 411 F N 0.233 120.181 119.950 -0.003 0.000 2.171 411 F HA -0.100 4.428 4.527 0.001 0.000 0.300 411 F C 2.191 178.014 175.800 0.038 0.000 1.090 411 F CA 1.408 59.411 58.000 0.005 0.000 1.293 411 F CB -0.308 38.673 39.000 -0.032 0.000 1.013 411 F HN 0.096 nan 8.300 nan 0.000 0.486 412 I N -0.846 119.836 120.570 0.186 0.000 2.353 412 I HA -0.259 3.912 4.170 0.001 0.000 0.248 412 I C 2.112 178.354 176.117 0.208 0.000 1.119 412 I CA 1.340 62.751 61.300 0.186 0.000 1.417 412 I CB -0.362 37.660 38.000 0.036 0.000 1.078 412 I HN 0.073 nan 8.210 nan 0.000 0.421 413 T N 0.666 115.287 114.554 0.113 0.000 2.652 413 T HA -0.200 4.150 4.350 0.001 0.000 0.267 413 T C 1.466 176.233 174.700 0.111 0.000 1.039 413 T CA 1.803 63.956 62.100 0.088 0.000 1.153 413 T CB -0.433 68.460 68.868 0.041 0.000 0.863 413 T HN 0.382 nan 8.240 nan 0.000 0.428 414 D N 0.290 120.745 120.400 0.091 0.000 2.178 414 D HA -0.034 4.607 4.640 0.001 0.000 0.201 414 D C 1.669 178.099 176.300 0.218 0.000 0.980 414 D CA 0.651 54.704 54.000 0.089 0.000 0.842 414 D CB -0.446 40.343 40.800 -0.019 0.000 0.948 414 D HN 0.395 nan 8.370 nan 0.000 0.472 415 F N 0.679 120.686 119.950 0.096 0.000 2.186 415 F HA -0.090 4.438 4.527 0.001 0.000 0.299 415 F C 2.084 178.034 175.800 0.250 0.000 1.090 415 F CA 0.769 58.877 58.000 0.181 0.000 1.307 415 F CB 0.189 39.274 39.000 0.141 0.000 1.019 415 F HN -0.108 nan 8.300 nan 0.000 0.489 416 L N -0.635 120.724 121.223 0.227 0.000 2.127 416 L HA -0.125 4.216 4.340 0.001 0.000 0.203 416 L C 1.950 178.846 176.870 0.043 0.000 1.080 416 L CA 0.722 55.622 54.840 0.100 0.000 0.768 416 L CB -0.713 41.430 42.059 0.140 0.000 0.924 416 L HN -0.031 nan 8.230 nan 0.000 0.444 417 D N 0.379 120.816 120.400 0.062 0.000 2.123 417 D HA -0.172 4.469 4.640 0.001 0.000 0.196 417 D C 1.626 177.925 176.300 -0.001 0.000 0.992 417 D CA 1.123 55.140 54.000 0.027 0.000 0.833 417 D CB -0.320 40.499 40.800 0.032 0.000 0.954 417 D HN 0.230 nan 8.370 nan 0.000 0.455 418 N N 0.158 118.874 118.700 0.026 0.000 2.515 418 N HA 0.044 4.785 4.740 0.001 0.000 0.191 418 N C 0.772 176.129 175.510 -0.255 0.000 1.182 418 N CA 0.807 53.835 53.050 -0.037 0.000 0.879 418 N CB 0.537 39.106 38.487 0.137 0.000 0.984 418 N HN 0.189 nan 8.380 nan 0.000 0.453 419 G N 0.851 109.534 108.800 -0.195 0.000 2.324 419 G HA2 -0.292 3.669 3.960 0.001 0.000 0.292 419 G HA3 -0.292 3.669 3.960 0.001 0.000 0.292 419 G C 0.050 174.719 174.900 -0.386 0.000 1.079 419 G CA -0.070 44.888 45.100 -0.237 0.000 1.026 419 G HN 0.444 nan 8.290 nan 0.000 0.506 420 Y N -0.866 119.213 120.300 -0.367 0.000 2.458 420 Y HA 0.378 4.929 4.550 0.001 0.000 0.256 420 Y C 2.310 177.897 175.900 -0.521 0.000 1.159 420 Y CA 0.534 58.297 58.100 -0.562 0.000 1.261 420 Y CB 1.041 38.676 38.460 -1.375 0.000 1.119 420 Y HN 0.408 nan 8.280 nan 0.000 0.524 421 G N -0.753 107.906 108.800 -0.235 0.000 3.707 421 G HA2 -0.022 3.939 3.960 0.001 0.000 0.286 421 G HA3 -0.022 3.939 3.960 0.001 0.000 0.286 421 G C 1.047 175.867 174.900 -0.133 0.000 1.112 421 G CA -0.115 44.885 45.100 -0.166 0.000 0.861 421 G HN 0.544 nan 8.290 nan 0.000 0.534 422 H N -0.889 118.132 119.070 -0.083 0.000 2.492 422 H HA -0.190 4.367 4.556 0.001 0.000 0.296 422 H C 2.102 177.418 175.328 -0.019 0.000 1.095 422 H CA 1.471 57.483 56.048 -0.059 0.000 1.281 422 H CB -0.965 28.743 29.762 -0.089 0.000 1.374 422 H HN 0.444 nan 8.280 nan 0.000 0.545 423 c N 0.092 118.460 118.600 -0.386 0.000 2.697 423 c HA 0.383 4.953 4.570 0.001 0.000 0.267 423 c C 1.857 175.934 174.090 -0.023 0.000 1.278 423 c CA -0.671 55.554 56.329 -0.174 0.000 1.708 423 c CB -1.309 41.057 42.510 -0.241 0.000 1.860 423 c HN 0.411 nan 8.230 nan 0.000 0.589 424 L N 0.367 121.591 121.223 0.003 0.000 2.791 424 L HA 0.331 4.671 4.340 0.001 0.000 0.239 424 L C 1.519 178.494 176.870 0.175 0.000 1.203 424 L CA 0.116 55.018 54.840 0.103 0.000 1.002 424 L CB -0.124 42.000 42.059 0.108 0.000 1.295 424 L HN 0.328 nan 8.230 nan 0.000 0.504 425 L N -0.776 120.535 121.223 0.146 0.000 2.515 425 L HA 0.103 4.444 4.340 0.001 0.000 0.223 425 L C 0.684 177.664 176.870 0.184 0.000 1.079 425 L CA -0.005 54.942 54.840 0.178 0.000 0.857 425 L CB 0.161 42.283 42.059 0.105 0.000 1.050 425 L HN 0.323 nan 8.230 nan 0.000 0.476 426 D N 1.736 122.199 120.400 0.105 0.000 2.343 426 D HA -0.004 4.636 4.640 0.001 0.000 0.255 426 D C -0.196 176.054 176.300 -0.083 0.000 1.187 426 D CA -0.236 53.773 54.000 0.015 0.000 0.875 426 D CB 1.260 42.055 40.800 -0.009 0.000 1.136 426 D HN -0.030 nan 8.370 nan 0.000 0.469 427 K N 3.385 123.606 120.400 -0.297 0.000 2.368 427 K HA 0.168 4.488 4.320 0.001 0.000 0.282 427 K C -2.118 174.281 176.600 -0.335 0.000 1.035 427 K CA -1.216 54.653 56.287 -0.698 0.000 0.973 427 K CB 0.665 32.701 32.500 -0.774 0.000 0.957 427 K HN 0.398 nan 8.250 nan 0.000 0.474 428 P HA 0.105 nan 4.420 nan 0.000 0.279 428 P C -0.055 177.184 177.300 -0.102 0.000 1.252 428 P CA -0.334 62.699 63.100 -0.111 0.000 0.811 428 P CB 1.075 32.750 31.700 -0.041 0.000 1.035 429 E N 1.268 121.433 120.200 -0.057 0.000 1.999 429 E HA -0.020 4.331 4.350 0.001 0.000 0.194 429 E C 0.637 177.212 176.600 -0.042 0.000 0.995 429 E CA 1.283 57.654 56.400 -0.048 0.000 0.825 429 E CB -0.666 29.016 29.700 -0.030 0.000 0.777 429 E HN 0.600 nan 8.360 nan 0.000 0.459 430 A N 3.140 125.941 122.820 -0.031 0.000 2.508 430 A HA 0.425 4.746 4.320 0.001 0.000 0.336 430 A C -2.159 175.403 177.584 -0.036 0.000 1.360 430 A CA -1.228 50.786 52.037 -0.038 0.000 0.841 430 A CB 0.307 19.286 19.000 -0.036 0.000 1.136 430 A HN 0.025 nan 8.150 nan 0.000 0.489 431 P HA 0.542 nan 4.420 nan 0.000 0.302 431 P C -0.564 176.696 177.300 -0.067 0.000 1.307 431 P CA -0.553 62.534 63.100 -0.022 0.000 0.754 431 P CB 0.795 32.500 31.700 0.008 0.000 1.298 432 L N 0.018 121.218 121.223 -0.040 0.000 2.325 432 L HA 0.274 4.614 4.340 0.001 0.000 0.278 432 L C 0.562 177.428 176.870 -0.005 0.000 1.023 432 L CA -1.018 53.781 54.840 -0.068 0.000 0.811 432 L CB 0.621 42.668 42.059 -0.021 0.000 1.249 432 L HN 0.351 nan 8.230 nan 0.000 0.431 433 H N 4.431 123.509 119.070 0.013 0.000 3.145 433 H HA 0.123 4.679 4.556 0.001 0.000 0.288 433 H C -0.185 175.147 175.328 0.007 0.000 0.969 433 H CA 0.272 56.326 56.048 0.009 0.000 1.444 433 H CB 0.115 29.880 29.762 0.004 0.000 1.500 433 H HN 0.291 nan 8.280 nan 0.000 0.552 434 L N 6.608 127.912 121.223 0.136 0.000 2.350 434 L HA 0.225 4.565 4.340 0.001 0.000 0.275 434 L C -1.464 175.429 176.870 0.038 0.000 1.099 434 L CA -1.969 52.913 54.840 0.069 0.000 0.808 434 L CB 0.643 42.736 42.059 0.056 0.000 1.149 434 L HN 0.425 nan 8.230 nan 0.000 0.442 435 P HA -0.027 nan 4.420 nan 0.000 0.264 435 P C 0.560 177.838 177.300 -0.036 0.000 1.193 435 P CA -0.151 62.941 63.100 -0.013 0.000 0.763 435 P CB 1.000 32.698 31.700 -0.002 0.000 0.810 436 V N 0.236 120.106 119.914 -0.074 0.000 3.354 436 V HA 0.039 4.159 4.120 0.001 0.000 0.258 436 V C 1.029 176.994 176.094 -0.216 0.000 1.159 436 V CA 0.844 63.072 62.300 -0.120 0.000 1.125 436 V CB -1.413 30.340 31.823 -0.116 0.000 0.774 436 V HN 0.641 nan 8.190 nan 0.000 0.464 437 T N -0.971 113.482 114.554 -0.168 0.000 2.899 437 T HA 0.467 4.818 4.350 0.001 0.000 0.295 437 T C -0.374 174.252 174.700 -0.123 0.000 1.033 437 T CA -0.376 61.608 62.100 -0.193 0.000 1.084 437 T CB 0.513 69.329 68.868 -0.088 0.000 0.979 437 T HN 0.134 nan 8.240 nan 0.000 0.532 438 F N 3.298 123.262 119.950 0.023 0.000 2.484 438 F HA 0.307 4.835 4.527 0.001 0.000 0.360 438 F C -1.217 174.615 175.800 0.052 0.000 1.101 438 F CA -1.993 56.030 58.000 0.038 0.000 1.251 438 F CB 0.462 39.488 39.000 0.043 0.000 1.132 438 F HN 0.451 nan 8.300 nan 0.000 0.570 439 P HA -0.097 nan 4.420 nan 0.000 0.218 439 P C 1.675 179.127 177.300 0.255 0.000 1.149 439 P CA 1.569 64.820 63.100 0.252 0.000 0.817 439 P CB 0.095 31.909 31.700 0.190 0.000 0.785 440 G N 0.065 108.989 108.800 0.206 0.000 2.448 440 G HA2 -0.213 3.748 3.960 0.001 0.000 0.219 440 G HA3 -0.213 3.748 3.960 0.001 0.000 0.219 440 G C 1.506 176.485 174.900 0.132 0.000 1.127 440 G CA 0.521 45.718 45.100 0.161 0.000 0.766 440 G HN 0.280 nan 8.290 nan 0.000 0.552 441 K N 0.160 120.644 120.400 0.140 0.000 2.186 441 K HA 0.002 4.323 4.320 0.001 0.000 0.202 441 K C 1.813 178.413 176.600 0.001 0.000 1.052 441 K CA 0.928 57.266 56.287 0.084 0.000 0.965 441 K CB 0.038 32.606 32.500 0.113 0.000 0.746 441 K HN 0.125 nan 8.250 nan 0.000 0.457 442 D N -0.194 120.187 120.400 -0.032 0.000 2.149 442 D HA -0.073 4.568 4.640 0.001 0.000 0.201 442 D C -0.053 175.919 176.300 -0.546 0.000 0.972 442 D CA 1.246 55.069 54.000 -0.295 0.000 0.835 442 D CB 0.153 40.767 40.800 -0.310 0.000 0.966 442 D HN 0.128 nan 8.370 nan 0.000 0.476 443 Y N 1.187 121.523 120.300 0.059 0.000 2.327 443 Y HA 0.193 4.743 4.550 0.001 0.000 0.325 443 Y C 0.087 175.999 175.900 0.020 0.000 0.999 443 Y CA -1.671 56.459 58.100 0.051 0.000 1.195 443 Y CB 1.038 39.548 38.460 0.083 0.000 1.132 443 Y HN -0.206 nan 8.280 nan 0.000 0.455 444 D N 1.305 121.763 120.400 0.097 0.000 2.369 444 D HA 0.123 4.763 4.640 0.001 0.000 0.241 444 D C 1.309 177.575 176.300 -0.058 0.000 1.271 444 D CA 0.088 54.097 54.000 0.016 0.000 0.942 444 D CB 0.765 41.561 40.800 -0.006 0.000 1.129 444 D HN 0.527 nan 8.370 nan 0.000 0.476 445 A N 0.444 123.133 122.820 -0.219 0.000 1.948 445 A HA -0.247 4.073 4.320 0.001 0.000 0.220 445 A C 1.653 179.062 177.584 -0.291 0.000 1.177 445 A CA 2.174 53.901 52.037 -0.517 0.000 0.636 445 A CB -0.834 17.462 19.000 -1.175 0.000 0.815 445 A HN 0.641 nan 8.150 nan 0.000 0.449 446 D N -0.918 119.408 120.400 -0.123 0.000 2.097 446 D HA -0.086 4.554 4.640 0.001 0.000 0.197 446 D C 2.220 178.533 176.300 0.022 0.000 0.984 446 D CA 0.854 54.850 54.000 -0.005 0.000 0.826 446 D CB -0.186 40.623 40.800 0.016 0.000 0.973 446 D HN 0.163 nan 8.370 nan 0.000 0.460 447 R N 0.600 121.124 120.500 0.039 0.000 2.081 447 R HA -0.077 4.264 4.340 0.001 0.000 0.235 447 R C 2.227 178.578 176.300 0.086 0.000 1.131 447 R CA 0.975 57.134 56.100 0.098 0.000 0.960 447 R CB -0.574 29.849 30.300 0.205 0.000 0.856 447 R HN 0.444 nan 8.270 nan 0.000 0.436 448 Q N -0.502 119.329 119.800 0.052 0.000 2.096 448 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 448 Q C 2.426 178.445 176.000 0.031 0.000 0.982 448 Q CA 1.713 57.530 55.803 0.023 0.000 0.850 448 Q CB -0.256 28.466 28.738 -0.027 0.000 0.901 448 Q HN 0.322 nan 8.270 nan 0.000 0.422 449 c N 0.695 119.328 118.600 0.055 0.000 2.436 449 c HA -0.164 4.407 4.570 0.001 0.000 0.277 449 c C 2.608 176.798 174.090 0.166 0.000 1.241 449 c CA 0.851 57.270 56.329 0.150 0.000 1.721 449 c CB -0.871 41.737 42.510 0.163 0.000 2.043 449 c HN 0.551 nan 8.230 nan 0.000 0.472 450 Q N 0.129 119.996 119.800 0.112 0.000 2.152 450 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 450 Q C 2.083 178.176 176.000 0.155 0.000 0.985 450 Q CA 1.421 57.282 55.803 0.097 0.000 0.863 450 Q CB -0.305 28.444 28.738 0.019 0.000 0.904 450 Q HN 0.691 nan 8.270 nan 0.000 0.422 451 L N -0.286 121.006 121.223 0.114 0.000 2.201 451 L HA -0.155 4.185 4.340 0.001 0.000 0.212 451 L C 2.203 179.060 176.870 -0.021 0.000 1.105 451 L CA 1.079 55.993 54.840 0.123 0.000 0.775 451 L CB -0.335 41.741 42.059 0.029 0.000 0.913 451 L HN 0.220 nan 8.230 nan 0.000 0.440 452 T N -1.349 113.141 114.554 -0.106 0.000 2.901 452 T HA 0.046 4.397 4.350 0.001 0.000 0.252 452 T C 0.731 175.100 174.700 -0.552 0.000 1.035 452 T CA 0.864 62.703 62.100 -0.435 0.000 1.142 452 T CB -0.039 68.444 68.868 -0.641 0.000 0.869 452 T HN 0.101 nan 8.240 nan 0.000 0.442 453 F N 1.427 121.413 119.950 0.059 0.000 2.881 453 F HA 0.537 5.064 4.527 0.001 0.000 0.343 453 F C 1.310 177.171 175.800 0.102 0.000 1.233 453 F CA -0.585 57.452 58.000 0.062 0.000 1.262 453 F CB 0.234 39.257 39.000 0.038 0.000 0.980 453 F HN 0.343 nan 8.300 nan 0.000 0.506 454 G N 1.582 110.570 108.800 0.312 0.000 2.796 454 G HA2 -0.246 3.714 3.960 0.001 0.000 0.226 454 G HA3 -0.246 3.714 3.960 0.001 0.000 0.226 454 G C -2.156 172.773 174.900 0.049 0.000 1.381 454 G CA -0.748 44.492 45.100 0.232 0.000 0.867 454 G HN 0.162 nan 8.290 nan 0.000 0.552 455 P HA 0.127 nan 4.420 nan 0.000 0.233 455 P C 0.829 178.107 177.300 -0.037 0.000 1.167 455 P CA 1.484 64.516 63.100 -0.114 0.000 0.770 455 P CB 0.120 31.724 31.700 -0.159 0.000 0.837 456 D N -1.760 118.644 120.400 0.007 0.000 2.327 456 D HA 0.031 4.672 4.640 0.001 0.000 0.205 456 D C 0.786 177.104 176.300 0.029 0.000 0.989 456 D CA 0.550 54.556 54.000 0.011 0.000 0.873 456 D CB -0.338 40.471 40.800 0.015 0.000 0.955 456 D HN -0.002 nan 8.370 nan 0.000 0.515 457 S N 0.316 116.057 115.700 0.068 0.000 2.585 457 S HA 0.330 4.801 4.470 0.001 0.000 0.273 457 S C 0.155 174.794 174.600 0.065 0.000 1.339 457 S CA -0.251 57.996 58.200 0.078 0.000 1.028 457 S CB 0.545 63.843 63.200 0.165 0.000 0.906 457 S HN -0.035 nan 8.310 nan 0.000 0.528 458 R N 1.282 121.814 120.500 0.053 0.000 2.836 458 R HA 0.260 4.600 4.340 0.001 0.000 0.269 458 R C -0.632 175.717 176.300 0.082 0.000 1.010 458 R CA -0.738 55.398 56.100 0.060 0.000 0.930 458 R CB 0.751 31.072 30.300 0.035 0.000 1.218 458 R HN 0.846 nan 8.270 nan 0.000 0.473 459 H N 0.707 119.761 119.070 -0.026 0.000 2.803 459 H HA 0.094 4.651 4.556 0.001 0.000 0.330 459 H C -0.640 174.679 175.328 -0.015 0.000 1.057 459 H CA 0.173 56.187 56.048 -0.056 0.000 1.458 459 H CB 0.699 30.379 29.762 -0.137 0.000 1.470 459 H HN 0.375 nan 8.280 nan 0.000 0.560 460 c N 9.479 127.824 118.600 -0.425 0.000 2.116 460 c HA 0.149 4.719 4.570 0.001 0.000 0.367 460 c C -0.866 172.877 174.090 -0.577 0.000 1.039 460 c CA -1.270 54.847 56.329 -0.353 0.000 1.465 460 c CB -0.192 42.248 42.510 -0.117 0.000 1.783 460 c HN 0.755 nan 8.230 nan 0.000 0.470 461 P HA -0.149 nan 4.420 nan 0.000 0.220 461 P C 1.203 178.520 177.300 0.029 0.000 1.152 461 P CA 1.327 64.298 63.100 -0.215 0.000 0.812 461 P CB 0.042 31.791 31.700 0.082 0.000 0.792 462 Q N 0.431 120.201 119.800 -0.051 0.000 2.319 462 Q HA 0.020 4.361 4.340 0.001 0.000 0.217 462 Q C -0.405 175.549 176.000 -0.077 0.000 0.924 462 Q CA 0.372 56.153 55.803 -0.037 0.000 0.964 462 Q CB -0.978 27.725 28.738 -0.057 0.000 1.025 462 Q HN 0.277 nan 8.270 nan 0.000 0.465 463 L N 2.486 123.677 121.223 -0.053 0.000 2.506 463 L HA 0.412 4.753 4.340 0.001 0.000 0.247 463 L C -2.303 174.563 176.870 -0.008 0.000 1.141 463 L CA -1.617 53.138 54.840 -0.141 0.000 0.973 463 L CB 1.398 43.197 42.059 -0.434 0.000 1.319 463 L HN 0.007 nan 8.230 nan 0.000 0.455 464 P HA 0.186 nan 4.420 nan 0.000 0.269 464 P C -2.349 174.957 177.300 0.010 0.000 1.209 464 P CA -0.816 62.281 63.100 -0.005 0.000 0.776 464 P CB -0.227 31.459 31.700 -0.023 0.000 0.876 465 P HA 0.331 nan 4.420 nan 0.000 0.280 465 P C -2.507 174.751 177.300 -0.070 0.000 1.244 465 P CA -1.520 61.560 63.100 -0.033 0.000 0.784 465 P CB -0.582 31.089 31.700 -0.048 0.000 0.913 466 P HA 0.023 nan 4.420 nan 0.000 0.272 466 P C 0.118 176.962 177.300 -0.760 0.000 1.230 466 P CA -0.167 62.675 63.100 -0.429 0.000 0.788 466 P CB 0.211 31.694 31.700 -0.362 0.000 0.949 467 c N -0.553 116.993 118.600 -1.756 0.000 5.680 467 c HA -0.236 4.334 4.570 0.001 0.000 0.311 467 c C 2.316 176.018 174.090 -0.646 0.000 2.274 467 c CA 1.343 56.829 56.329 -1.406 0.000 2.047 467 c CB -2.540 39.581 42.510 -0.649 0.000 2.998 467 c HN 0.745 nan 8.230 nan 0.000 0.380 468 A N -0.346 122.250 122.820 -0.373 0.000 1.872 468 A HA 0.521 4.842 4.320 0.001 0.000 0.214 468 A C 0.942 178.566 177.584 0.068 0.000 1.187 468 A CA 2.024 54.002 52.037 -0.099 0.000 0.614 468 A CB -0.206 18.768 19.000 -0.043 0.000 0.826 468 A HN 1.982 nan 8.150 nan 0.000 0.442 469 A N -1.226 121.735 122.820 0.234 0.000 2.427 469 A HA 0.586 4.906 4.320 0.001 0.000 0.298 469 A C -1.017 176.808 177.584 0.401 0.000 1.036 469 A CA -0.525 51.642 52.037 0.217 0.000 0.701 469 A CB 0.821 19.830 19.000 0.014 0.000 1.250 469 A HN 0.637 nan 8.150 nan 0.000 0.412 470 L N 2.467 123.807 121.223 0.196 0.000 2.342 470 L HA 0.514 4.854 4.340 0.001 0.000 0.285 470 L C -1.193 175.623 176.870 -0.092 0.000 1.095 470 L CA 0.187 55.074 54.840 0.079 0.000 0.843 470 L CB -0.406 41.646 42.059 -0.011 0.000 1.201 470 L HN 0.622 nan 8.230 nan 0.000 0.445 471 W N 4.923 126.274 121.300 0.086 0.000 2.391 471 W HA 0.541 5.201 4.660 0.001 0.000 0.311 471 W C -0.422 176.073 176.519 -0.040 0.000 1.087 471 W CA -0.363 56.977 57.345 -0.007 0.000 1.209 471 W CB 1.324 30.760 29.460 -0.040 0.000 1.273 471 W HN 0.424 nan 8.180 nan 0.000 0.482 472 c N 2.635 121.312 118.600 0.129 0.000 2.507 472 c HA 0.614 5.184 4.570 0.001 0.000 0.319 472 c C 0.732 174.780 174.090 -0.071 0.000 1.208 472 c CA -0.896 55.455 56.329 0.037 0.000 1.619 472 c CB 0.713 43.281 42.510 0.096 0.000 2.230 472 c HN 0.717 nan 8.230 nan 0.000 0.492 473 S N 2.043 117.722 115.700 -0.035 0.000 2.600 473 S HA 0.785 5.255 4.470 0.001 0.000 0.265 473 S C 0.032 174.590 174.600 -0.069 0.000 1.325 473 S CA 0.349 58.525 58.200 -0.041 0.000 1.002 473 S CB 0.981 64.171 63.200 -0.016 0.000 0.921 473 S HN 1.740 nan 8.310 nan 0.000 0.554 474 G N 0.259 109.046 108.800 -0.022 0.000 2.328 474 G HA2 0.464 4.425 3.960 0.001 0.000 0.295 474 G HA3 0.464 4.425 3.960 0.001 0.000 0.295 474 G C -1.471 173.501 174.900 0.120 0.000 1.413 474 G CA -0.615 44.505 45.100 0.032 0.000 0.817 474 G HN 1.317 nan 8.290 nan 0.000 0.546 475 H N -0.618 118.426 119.070 -0.043 0.000 2.731 475 H HA 0.818 5.374 4.556 0.001 0.000 0.368 475 H C -0.437 174.860 175.328 -0.051 0.000 1.168 475 H CA -1.164 54.861 56.048 -0.039 0.000 1.181 475 H CB 1.920 31.655 29.762 -0.046 0.000 1.743 475 H HN 0.727 nan 8.280 nan 0.000 0.547 476 L N 1.250 122.360 121.223 -0.189 0.000 2.641 476 L HA 0.346 4.686 4.340 0.001 0.000 0.207 476 L C -0.112 176.574 176.870 -0.307 0.000 1.049 476 L CA 0.840 55.533 54.840 -0.246 0.000 0.866 476 L CB -0.168 41.841 42.059 -0.083 0.000 1.264 476 L HN 0.675 nan 8.230 nan 0.000 0.483 477 N N -1.493 116.960 118.700 -0.412 0.000 2.289 477 N HA 0.310 5.050 4.740 0.001 0.000 0.109 477 N C 1.074 176.430 175.510 -0.257 0.000 1.647 477 N CA 0.329 53.164 53.050 -0.358 0.000 1.181 477 N CB -0.617 37.624 38.487 -0.409 0.000 1.080 477 N HN 0.009 nan 8.380 nan 0.000 0.310 478 G N 0.073 108.689 108.800 -0.306 0.000 2.572 478 G HA2 -0.052 3.909 3.960 0.001 0.000 0.216 478 G HA3 -0.052 3.909 3.960 0.001 0.000 0.216 478 G C -0.085 174.782 174.900 -0.055 0.000 1.133 478 G CA 0.599 45.632 45.100 -0.112 0.000 0.791 478 G HN 0.545 nan 8.290 nan 0.000 0.538 479 H N -1.169 117.926 119.070 0.042 0.000 2.616 479 H HA 0.741 5.297 4.556 0.001 0.000 0.353 479 H C -0.143 175.212 175.328 0.045 0.000 1.170 479 H CA -0.759 55.307 56.048 0.030 0.000 1.212 479 H CB 1.514 31.282 29.762 0.010 0.000 1.653 479 H HN 0.010 nan 8.280 nan 0.000 0.537 480 A N 2.631 125.570 122.820 0.198 0.000 2.346 480 A HA 0.494 4.814 4.320 0.001 0.000 0.252 480 A C 0.417 178.073 177.584 0.120 0.000 1.089 480 A CA -0.281 51.830 52.037 0.123 0.000 0.797 480 A CB 0.193 19.227 19.000 0.057 0.000 1.047 480 A HN 0.885 nan 8.150 nan 0.000 0.494 481 M N -0.484 119.158 119.600 0.069 0.000 2.578 481 M HA 0.606 5.086 4.480 0.001 0.000 0.276 481 M C -1.962 174.345 176.300 0.012 0.000 1.245 481 M CA -0.544 54.781 55.300 0.042 0.000 0.871 481 M CB 1.818 34.447 32.600 0.048 0.000 1.722 481 M HN 0.424 nan 8.290 nan 0.000 0.473 482 c N 2.368 120.988 118.600 0.033 0.000 2.293 482 c HA 0.517 5.087 4.570 0.001 0.000 0.323 482 c C 0.143 174.371 174.090 0.230 0.000 1.240 482 c CA -0.372 56.015 56.329 0.097 0.000 1.497 482 c CB 1.071 43.627 42.510 0.076 0.000 2.171 482 c HN 0.898 nan 8.230 nan 0.000 0.465 483 Q N 0.781 120.581 119.800 -0.000 0.000 2.318 483 Q HA 0.644 4.985 4.340 0.001 0.000 0.222 483 Q C 0.074 175.964 176.000 -0.184 0.000 1.003 483 Q CA 0.184 55.885 55.803 -0.171 0.000 0.936 483 Q CB 1.465 29.766 28.738 -0.728 0.000 1.204 483 Q HN 0.759 nan 8.270 nan 0.000 0.524 484 T N -0.545 113.831 114.554 -0.296 0.000 3.087 484 T HA 0.178 4.529 4.350 0.001 0.000 0.351 484 T C -0.519 174.075 174.700 -0.175 0.000 1.520 484 T CA -0.647 61.189 62.100 -0.441 0.000 1.111 484 T CB 0.828 68.802 68.868 -1.489 0.000 1.353 484 T HN 0.493 nan 8.240 nan 0.000 0.481 485 K N 1.666 122.045 120.400 -0.036 0.000 2.426 485 K HA 0.075 4.396 4.320 0.001 0.000 0.193 485 K C 0.508 177.112 176.600 0.006 0.000 1.028 485 K CA 0.124 56.409 56.287 -0.003 0.000 1.047 485 K CB -0.036 32.447 32.500 -0.028 0.000 0.821 485 K HN 0.765 nan 8.250 nan 0.000 0.513 486 H N -0.282 118.679 119.070 -0.182 0.000 3.642 486 H HA -0.131 4.426 4.556 0.001 0.000 0.185 486 H C 0.103 175.381 175.328 -0.082 0.000 0.992 486 H CA 1.017 56.959 56.048 -0.177 0.000 1.216 486 H CB -1.585 28.095 29.762 -0.136 0.000 1.055 486 H HN 0.341 nan 8.280 nan 0.000 0.351 487 S N 1.790 117.517 115.700 0.045 0.000 2.603 487 S HA 0.500 4.970 4.470 0.001 0.000 0.268 487 S C -1.958 172.700 174.600 0.097 0.000 1.317 487 S CA -0.892 57.345 58.200 0.061 0.000 1.012 487 S CB 2.639 65.876 63.200 0.062 0.000 0.926 487 S HN 0.132 nan 8.310 nan 0.000 0.539 488 P HA 0.328 nan 4.420 nan 0.000 0.293 488 P C -0.572 176.930 177.300 0.336 0.000 1.304 488 P CA -0.792 62.432 63.100 0.208 0.000 0.767 488 P CB 0.232 32.001 31.700 0.114 0.000 1.247 489 W N -0.507 120.817 121.300 0.040 0.000 2.089 489 W HA 0.401 5.061 4.660 0.001 0.000 0.355 489 W C 0.806 177.346 176.519 0.035 0.000 1.305 489 W CA -0.343 57.025 57.345 0.038 0.000 1.281 489 W CB -1.150 28.327 29.460 0.028 0.000 1.183 489 W HN 0.336 nan 8.180 nan 0.000 0.604 490 A N 1.591 124.563 122.820 0.253 0.000 2.445 490 A HA 0.183 4.504 4.320 0.001 0.000 0.242 490 A C -0.332 177.333 177.584 0.135 0.000 1.075 490 A CA -0.510 51.627 52.037 0.167 0.000 0.777 490 A CB -0.206 18.879 19.000 0.141 0.000 1.013 490 A HN 0.588 nan 8.150 nan 0.000 0.493 491 D N 0.707 121.150 120.400 0.071 0.000 2.493 491 D HA 0.390 5.030 4.640 0.001 0.000 0.240 491 D C 1.242 177.476 176.300 -0.109 0.000 1.142 491 D CA 1.904 55.864 54.000 -0.066 0.000 0.872 491 D CB 0.404 41.147 40.800 -0.095 0.000 1.173 491 D HN 1.061 nan 8.370 nan 0.000 0.467 492 G N 1.719 110.376 108.800 -0.238 0.000 2.175 492 G HA2 -0.284 3.677 3.960 0.001 0.000 0.244 492 G HA3 -0.284 3.677 3.960 0.001 0.000 0.244 492 G C 0.498 175.423 174.900 0.040 0.000 0.982 492 G CA 0.077 45.096 45.100 -0.134 0.000 0.641 492 G HN 0.588 nan 8.290 nan 0.000 0.527 493 T N 4.402 119.007 114.554 0.085 0.000 2.817 493 T HA 0.451 4.802 4.350 0.001 0.000 0.295 493 T C -1.856 172.937 174.700 0.155 0.000 0.958 493 T CA -0.135 62.055 62.100 0.150 0.000 1.157 493 T CB 1.522 70.546 68.868 0.260 0.000 0.898 493 T HN 0.283 nan 8.240 nan 0.000 0.536 494 P HA 0.102 nan 4.420 nan 0.000 0.268 494 P C 0.468 177.884 177.300 0.194 0.000 1.204 494 P CA -0.320 62.851 63.100 0.118 0.000 0.768 494 P CB 0.492 32.244 31.700 0.087 0.000 0.842 495 c N 2.015 120.708 118.600 0.154 0.000 2.726 495 c HA 0.535 5.106 4.570 0.001 0.000 0.380 495 c C 1.494 175.652 174.090 0.114 0.000 1.691 495 c CA 0.874 57.314 56.329 0.184 0.000 2.388 495 c CB -0.158 42.371 42.510 0.033 0.000 2.227 495 c HN 0.500 nan 8.230 nan 0.000 0.647 496 G N 1.403 110.235 108.800 0.053 0.000 2.574 496 G HA2 0.516 4.476 3.960 0.001 0.000 0.248 496 G HA3 0.516 4.476 3.960 0.001 0.000 0.248 496 G C -1.467 173.458 174.900 0.042 0.000 1.422 496 G CA -0.016 45.108 45.100 0.040 0.000 1.051 496 G HN 0.325 nan 8.290 nan 0.000 0.560 497 P HA 0.046 nan 4.420 nan 0.000 0.213 497 P C 0.997 178.314 177.300 0.028 0.000 1.170 497 P CA 2.390 65.507 63.100 0.028 0.000 0.898 497 P CB 0.210 31.922 31.700 0.020 0.000 0.787 498 A N -2.597 120.237 122.820 0.023 0.000 2.624 498 A HA 0.253 4.574 4.320 0.001 0.000 0.287 498 A C 0.361 177.957 177.584 0.020 0.000 1.087 498 A CA -0.190 51.861 52.037 0.024 0.000 0.964 498 A CB -0.164 18.849 19.000 0.021 0.000 1.231 498 A HN 0.119 nan 8.150 nan 0.000 0.551 499 Q N -0.650 119.159 119.800 0.015 0.000 2.169 499 Q HA 0.858 5.198 4.340 0.001 0.000 0.234 499 Q C -0.064 175.940 176.000 0.007 0.000 0.980 499 Q CA 0.319 56.124 55.803 0.003 0.000 0.941 499 Q CB 1.495 30.225 28.738 -0.013 0.000 1.199 499 Q HN 0.616 nan 8.270 nan 0.000 0.496 500 A N -0.555 122.256 122.820 -0.015 0.000 2.599 500 A HA 0.562 4.883 4.320 0.001 0.000 0.290 500 A C -1.297 176.251 177.584 -0.061 0.000 1.101 500 A CA -0.795 51.233 52.037 -0.015 0.000 0.674 500 A CB 0.675 19.668 19.000 -0.012 0.000 1.277 500 A HN 0.774 nan 8.150 nan 0.000 0.419 501 c N 0.718 119.289 118.600 -0.049 0.000 2.576 501 c HA 0.530 5.101 4.570 0.001 0.000 0.401 501 c C 0.491 174.504 174.090 -0.128 0.000 1.314 501 c CA 0.324 56.602 56.329 -0.085 0.000 1.855 501 c CB -0.738 41.768 42.510 -0.007 0.000 2.537 501 c HN 0.679 nan 8.230 nan 0.000 0.578 502 M N 3.583 123.106 119.600 -0.128 0.000 2.182 502 M HA 0.419 4.900 4.480 0.001 0.000 0.285 502 M C 0.738 176.990 176.300 -0.080 0.000 0.956 502 M CA -0.261 54.956 55.300 -0.140 0.000 0.878 502 M CB -0.072 32.450 32.600 -0.129 0.000 1.373 502 M HN 0.946 nan 8.290 nan 0.000 0.393 503 G N 2.306 111.075 108.800 -0.050 0.000 2.369 503 G HA2 0.026 3.986 3.960 0.001 0.000 0.286 503 G HA3 0.026 3.986 3.960 0.001 0.000 0.286 503 G C 0.627 175.506 174.900 -0.035 0.000 0.938 503 G CA 0.672 45.767 45.100 -0.008 0.000 1.271 503 G HN 1.538 nan 8.290 nan 0.000 0.488 504 G N -0.106 108.655 108.800 -0.065 0.000 3.714 504 G HA2 0.075 4.036 3.960 0.001 0.000 0.146 504 G HA3 0.075 4.036 3.960 0.001 0.000 0.146 504 G C 0.166 174.976 174.900 -0.151 0.000 2.286 504 G CA 0.263 45.303 45.100 -0.100 0.000 1.218 504 G HN 0.925 nan 8.290 nan 0.000 0.362 505 R N -0.890 119.526 120.500 -0.141 0.000 2.817 505 R HA 0.587 4.927 4.340 0.001 0.000 0.268 505 R C -0.812 175.399 176.300 -0.148 0.000 1.027 505 R CA -0.393 55.606 56.100 -0.167 0.000 0.928 505 R CB 1.697 31.919 30.300 -0.129 0.000 1.228 505 R HN 0.393 nan 8.270 nan 0.000 0.469 506 c N 2.199 120.707 118.600 -0.153 0.000 2.648 506 c HA 0.331 4.902 4.570 0.001 0.000 0.419 506 c C 0.417 174.463 174.090 -0.074 0.000 1.352 506 c CA -0.005 56.257 56.329 -0.111 0.000 1.816 506 c CB -1.311 41.139 42.510 -0.099 0.000 2.598 506 c HN 0.439 nan 8.230 nan 0.000 0.598 507 L N 0.000 121.188 121.223 -0.059 0.000 2.949 507 L HA 0.000 4.340 4.340 0.001 0.000 0.249 507 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 507 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 507 L HN 0.000 nan 8.230 nan 0.000 0.502