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_D 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 0.000 176.844 176.870 -0.043 0.000 1.165 216 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 216 L CB 0.000 42.065 42.059 0.011 0.000 0.961 217 S N 2.372 118.038 115.700 -0.055 0.000 2.573 217 S HA 0.251 4.721 4.470 0.000 0.000 0.297 217 S C -0.059 174.370 174.600 -0.285 0.000 1.280 217 S CA 0.170 58.247 58.200 -0.206 0.000 1.061 217 S CB 0.267 63.386 63.200 -0.136 0.000 0.812 217 S HN 0.412 nan 8.310 nan 0.000 0.500 218 R N 1.073 121.261 120.500 -0.520 0.000 2.744 218 R HA 0.557 4.897 4.340 0.000 0.000 0.279 218 R C -1.624 174.339 176.300 -0.561 0.000 0.977 218 R CA -0.527 55.370 56.100 -0.338 0.000 0.906 218 R CB 1.487 31.735 30.300 -0.087 0.000 1.197 218 R HN 0.493 nan 8.270 nan 0.000 0.463 219 F N 0.972 120.963 119.950 0.068 0.000 2.579 219 F HA 0.303 4.830 4.527 0.000 0.000 0.325 219 F C -0.142 175.704 175.800 0.077 0.000 1.162 219 F CA -0.962 57.076 58.000 0.064 0.000 0.946 219 F CB 2.025 41.057 39.000 0.053 0.000 1.211 219 F HN 0.063 nan 8.300 nan 0.000 0.447 220 V N 2.598 122.640 119.914 0.214 0.000 2.247 220 V HA 0.172 4.292 4.120 0.000 0.000 0.262 220 V C 0.052 176.233 176.094 0.144 0.000 1.096 220 V CA -0.866 61.528 62.300 0.157 0.000 0.895 220 V CB 0.101 31.995 31.823 0.119 0.000 1.141 220 V HN 0.693 nan 8.190 nan 0.000 0.478 221 E N 2.774 123.072 120.200 0.163 0.000 2.311 221 E HA 0.060 4.410 4.350 0.000 0.000 0.247 221 E C 0.110 176.803 176.600 0.156 0.000 1.215 221 E CA 0.127 56.622 56.400 0.158 0.000 0.957 221 E CB 0.163 29.968 29.700 0.175 0.000 1.020 221 E HN 0.576 nan 8.360 nan 0.000 0.461 222 T N 3.460 118.079 114.554 0.108 0.000 2.795 222 T HA 0.289 4.639 4.350 0.000 0.000 0.282 222 T C -0.265 174.432 174.700 -0.005 0.000 0.980 222 T CA -0.718 61.424 62.100 0.071 0.000 1.012 222 T CB 0.809 69.718 68.868 0.068 0.000 0.936 222 T HN 0.206 nan 8.240 nan 0.000 0.457 223 L N 4.921 126.055 121.223 -0.149 0.000 2.292 223 L HA 0.648 4.988 4.340 0.000 0.000 0.284 223 L C -0.883 175.949 176.870 -0.065 0.000 1.065 223 L CA -0.244 54.413 54.840 -0.305 0.000 0.806 223 L CB 0.872 42.342 42.059 -0.982 0.000 1.175 223 L HN 0.411 nan 8.230 nan 0.000 0.431 224 V N 5.957 125.876 119.914 0.007 0.000 2.417 224 V HA 0.537 4.657 4.120 0.000 0.000 0.291 224 V C -0.481 175.694 176.094 0.135 0.000 1.024 224 V CA -0.596 61.779 62.300 0.125 0.000 0.861 224 V CB 1.745 33.640 31.823 0.120 0.000 0.985 224 V HN 0.580 nan 8.190 nan 0.000 0.436 225 V N 4.048 124.075 119.914 0.187 0.000 2.487 225 V HA 0.841 4.961 4.120 0.000 0.000 0.298 225 V C 0.209 176.358 176.094 0.093 0.000 1.028 225 V CA -0.515 61.875 62.300 0.151 0.000 0.860 225 V CB 1.736 33.712 31.823 0.254 0.000 0.991 225 V HN 0.970 nan 8.190 nan 0.000 0.427 226 A N 3.825 126.684 122.820 0.066 0.000 2.337 226 A HA 0.797 5.117 4.320 0.000 0.000 0.329 226 A C -0.410 177.169 177.584 -0.009 0.000 1.146 226 A CA -0.635 51.428 52.037 0.043 0.000 0.800 226 A CB 1.002 20.017 19.000 0.024 0.000 1.220 226 A HN 0.873 nan 8.150 nan 0.000 0.472 227 D N 1.223 121.602 120.400 -0.035 0.000 2.437 227 D HA 0.099 4.739 4.640 0.000 0.000 0.259 227 D C 0.207 176.490 176.300 -0.028 0.000 1.118 227 D CA 0.102 54.063 54.000 -0.065 0.000 1.017 227 D CB 0.632 41.368 40.800 -0.108 0.000 1.120 227 D HN 0.513 nan 8.370 nan 0.000 0.541 228 D N 1.296 121.676 120.400 -0.034 0.000 2.154 228 D HA -0.313 4.327 4.640 0.000 0.000 0.190 228 D C 1.332 177.637 176.300 0.008 0.000 1.003 228 D CA 1.591 55.585 54.000 -0.010 0.000 0.849 228 D CB -0.423 40.367 40.800 -0.017 0.000 0.942 228 D HN 0.506 nan 8.370 nan 0.000 0.446 229 K N -0.688 119.712 120.400 -0.001 0.000 2.211 229 K HA -0.102 4.218 4.320 0.000 0.000 0.204 229 K C 2.199 178.825 176.600 0.043 0.000 1.047 229 K CA 1.163 57.459 56.287 0.015 0.000 0.935 229 K CB -0.218 32.276 32.500 -0.010 0.000 0.728 229 K HN 0.140 nan 8.250 nan 0.000 0.452 230 M N 0.682 120.304 119.600 0.036 0.000 2.200 230 M HA -0.026 4.454 4.480 0.000 0.000 0.265 230 M C 1.975 178.373 176.300 0.163 0.000 1.066 230 M CA 1.290 56.638 55.300 0.080 0.000 1.127 230 M CB -0.064 32.571 32.600 0.058 0.000 1.379 230 M HN 0.118 nan 8.290 nan 0.000 0.420 231 A N -0.418 122.462 122.820 0.101 0.000 1.874 231 A HA 0.186 4.506 4.320 0.000 0.000 0.214 231 A C 2.336 179.975 177.584 0.093 0.000 1.189 231 A CA 1.509 53.605 52.037 0.098 0.000 0.615 231 A CB -1.421 17.610 19.000 0.053 0.000 0.830 231 A HN 0.558 nan 8.150 nan 0.000 0.443 232 A N -1.118 121.742 122.820 0.067 0.000 1.948 232 A HA -0.153 4.167 4.320 0.000 0.000 0.220 232 A C 2.057 179.662 177.584 0.036 0.000 1.177 232 A CA 1.785 53.846 52.037 0.041 0.000 0.636 232 A CB -0.728 18.292 19.000 0.032 0.000 0.815 232 A HN 0.672 nan 8.150 nan 0.000 0.449 233 F N -0.743 119.152 119.950 -0.092 0.000 2.074 233 F HA -0.130 4.397 4.527 0.000 0.000 0.293 233 F C 2.592 178.262 175.800 -0.218 0.000 1.116 233 F CA 2.105 59.991 58.000 -0.189 0.000 1.212 233 F CB -0.148 38.676 39.000 -0.294 0.000 0.998 233 F HN 0.318 nan 8.300 nan 0.000 0.471 234 H N 0.103 119.281 119.070 0.180 0.000 2.448 234 H HA 0.173 4.729 4.556 0.000 0.000 0.292 234 H C 1.762 177.087 175.328 -0.005 0.000 1.035 234 H CA 0.995 57.083 56.048 0.068 0.000 1.349 234 H CB -0.558 29.198 29.762 -0.009 0.000 1.425 234 H HN 0.493 nan 8.280 nan 0.000 0.539 235 G N 0.513 109.379 108.800 0.109 0.000 2.566 235 G HA2 -0.392 3.568 3.960 0.000 0.000 0.280 235 G HA3 -0.392 3.568 3.960 0.000 0.000 0.280 235 G C 1.448 176.387 174.900 0.066 0.000 1.225 235 G CA 1.430 46.563 45.100 0.054 0.000 0.966 235 G HN 0.560 nan 8.290 nan 0.000 0.560 236 A N -0.679 122.168 122.820 0.046 0.000 1.958 236 A HA 0.164 4.484 4.320 0.000 0.000 0.221 236 A C 2.730 180.350 177.584 0.060 0.000 1.178 236 A CA 2.881 54.944 52.037 0.044 0.000 0.642 236 A CB -1.013 18.006 19.000 0.032 0.000 0.816 236 A HN 2.344 nan 8.150 nan 0.000 0.453 237 G N -1.187 107.667 108.800 0.090 0.000 3.210 237 G HA2 0.258 4.218 3.960 0.000 0.000 0.220 237 G HA3 0.258 4.218 3.960 0.000 0.000 0.220 237 G C 1.053 176.016 174.900 0.105 0.000 1.200 237 G CA 0.534 45.707 45.100 0.121 0.000 0.834 237 G HN 0.404 nan 8.290 nan 0.000 0.524 238 L N 0.624 121.874 121.223 0.044 0.000 1.988 238 L HA 0.067 4.407 4.340 0.000 0.000 0.207 238 L C 2.634 179.469 176.870 -0.059 0.000 1.071 238 L CA 1.919 56.715 54.840 -0.073 0.000 0.744 238 L CB -0.528 41.515 42.059 -0.026 0.000 0.893 238 L HN 0.124 nan 8.230 nan 0.000 0.433 239 K N -0.523 119.868 120.400 -0.014 0.000 2.001 239 K HA -0.277 4.043 4.320 0.000 0.000 0.214 239 K C 2.303 178.903 176.600 0.000 0.000 1.050 239 K CA 2.064 58.340 56.287 -0.018 0.000 0.934 239 K CB -0.507 31.991 32.500 -0.005 0.000 0.718 239 K HN 0.276 nan 8.250 nan 0.000 0.443 240 R N 0.102 120.632 120.500 0.050 0.000 2.139 240 R HA -0.221 4.119 4.340 0.000 0.000 0.243 240 R C 2.288 178.668 176.300 0.134 0.000 1.145 240 R CA 1.517 57.671 56.100 0.090 0.000 0.976 240 R CB -0.237 30.130 30.300 0.111 0.000 0.866 240 R HN 0.320 nan 8.270 nan 0.000 0.449 241 Y N 0.434 120.720 120.300 -0.024 0.000 2.176 241 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 241 Y C 1.846 177.588 175.900 -0.263 0.000 1.122 241 Y CA 1.327 59.349 58.100 -0.130 0.000 1.128 241 Y CB -0.275 37.985 38.460 -0.333 0.000 1.005 241 Y HN -0.034 nan 8.280 nan 0.000 0.509 242 L N -0.026 121.138 121.223 -0.098 0.000 2.021 242 L HA -0.311 4.029 4.340 0.000 0.000 0.215 242 L C 2.371 179.088 176.870 -0.254 0.000 1.074 242 L CA 1.578 56.249 54.840 -0.281 0.000 0.760 242 L CB -0.703 41.215 42.059 -0.235 0.000 0.889 242 L HN 0.334 nan 8.230 nan 0.000 0.433 243 L N -1.246 119.889 121.223 -0.147 0.000 2.362 243 L HA -0.152 4.188 4.340 0.000 0.000 0.219 243 L C 2.391 179.200 176.870 -0.103 0.000 1.134 243 L CA 0.937 55.717 54.840 -0.100 0.000 0.807 243 L CB -0.730 41.291 42.059 -0.064 0.000 0.927 243 L HN 0.319 nan 8.230 nan 0.000 0.447 244 T N -0.673 113.781 114.554 -0.167 0.000 2.814 244 T HA -0.090 4.260 4.350 0.000 0.000 0.254 244 T C 2.063 176.611 174.700 -0.255 0.000 1.037 244 T CA 0.826 62.823 62.100 -0.172 0.000 1.143 244 T CB -0.056 68.717 68.868 -0.158 0.000 0.866 244 T HN -0.009 nan 8.240 nan 0.000 0.431 245 V N 2.150 121.800 119.914 -0.440 0.000 2.282 245 V HA -0.223 3.897 4.120 0.000 0.000 0.249 245 V C 2.640 178.649 176.094 -0.142 0.000 1.057 245 V CA 1.572 63.657 62.300 -0.358 0.000 1.032 245 V CB -0.525 31.019 31.823 -0.465 0.000 0.645 245 V HN 0.440 nan 8.190 nan 0.000 0.447 246 M N -0.674 118.862 119.600 -0.107 0.000 2.229 246 M HA -0.084 4.396 4.480 0.000 0.000 0.264 246 M C 2.298 178.616 176.300 0.030 0.000 1.063 246 M CA 2.028 57.336 55.300 0.013 0.000 1.114 246 M CB -1.314 31.294 32.600 0.013 0.000 1.387 246 M HN 0.429 nan 8.290 nan 0.000 0.420 247 A N -0.327 122.489 122.820 -0.007 0.000 2.066 247 A HA 0.130 4.450 4.320 0.000 0.000 0.218 247 A C 2.343 179.947 177.584 0.034 0.000 1.157 247 A CA 1.578 53.629 52.037 0.022 0.000 0.670 247 A CB -0.560 18.445 19.000 0.009 0.000 0.804 247 A HN 0.456 nan 8.150 nan 0.000 0.453 248 A N -0.048 122.765 122.820 -0.012 0.000 1.874 248 A HA 0.312 4.632 4.320 0.000 0.000 0.214 248 A C 2.499 180.105 177.584 0.036 0.000 1.189 248 A CA 1.577 53.594 52.037 -0.034 0.000 0.615 248 A CB -1.094 17.804 19.000 -0.170 0.000 0.830 248 A HN 0.961 nan 8.150 nan 0.000 0.443 249 A N 0.279 123.148 122.820 0.081 0.000 1.892 249 A HA 0.016 4.336 4.320 0.000 0.000 0.218 249 A C 2.514 180.325 177.584 0.379 0.000 1.188 249 A CA 2.590 54.784 52.037 0.262 0.000 0.631 249 A CB -1.220 17.961 19.000 0.302 0.000 0.822 249 A HN 1.198 nan 8.150 nan 0.000 0.447 250 A N -0.488 122.487 122.820 0.259 0.000 1.978 250 A HA -0.215 4.105 4.320 0.000 0.000 0.220 250 A C 2.129 179.877 177.584 0.273 0.000 1.170 250 A CA 2.149 54.336 52.037 0.250 0.000 0.636 250 A CB -0.432 18.657 19.000 0.150 0.000 0.810 250 A HN 0.622 nan 8.150 nan 0.000 0.448 251 K N -0.626 119.909 120.400 0.225 0.000 2.305 251 K HA 0.142 4.462 4.320 0.000 0.000 0.199 251 K C 2.001 178.761 176.600 0.267 0.000 1.047 251 K CA 0.892 57.303 56.287 0.207 0.000 0.976 251 K CB -0.230 32.361 32.500 0.152 0.000 0.765 251 K HN 0.348 nan 8.250 nan 0.000 0.474 252 A N 0.706 123.709 122.820 0.304 0.000 1.854 252 A HA -0.042 4.278 4.320 0.000 0.000 0.214 252 A C 1.661 179.564 177.584 0.530 0.000 1.192 252 A CA 0.864 53.093 52.037 0.320 0.000 0.611 252 A CB -0.761 18.357 19.000 0.196 0.000 0.832 252 A HN 0.338 nan 8.150 nan 0.000 0.442 253 F N -0.061 120.163 119.950 0.457 0.000 2.583 253 F HA -0.019 4.508 4.527 0.000 0.000 0.297 253 F C 2.003 177.869 175.800 0.110 0.000 1.131 253 F CA 1.530 59.680 58.000 0.250 0.000 1.467 253 F CB 0.121 39.188 39.000 0.111 0.000 1.097 253 F HN 0.173 nan 8.300 nan 0.000 0.586 254 K N -0.888 119.704 120.400 0.320 0.000 2.372 254 K HA -0.027 4.293 4.320 0.000 0.000 0.200 254 K C 0.392 177.097 176.600 0.174 0.000 1.022 254 K CA -0.052 56.346 56.287 0.186 0.000 1.125 254 K CB 0.091 32.685 32.500 0.157 0.000 0.855 254 K HN 0.106 nan 8.250 nan 0.000 0.524 255 H N 0.958 120.134 119.070 0.177 0.000 2.548 255 H HA 0.106 4.662 4.556 0.000 0.000 0.331 255 H C -2.027 173.370 175.328 0.116 0.000 1.093 255 H CA -1.733 54.412 56.048 0.160 0.000 1.367 255 H CB 1.860 31.749 29.762 0.212 0.000 1.455 255 H HN -0.097 nan 8.280 nan 0.000 0.519 256 P HA -0.208 nan 4.420 nan 0.000 0.218 256 P C 1.557 178.910 177.300 0.089 0.000 1.154 256 P CA 1.901 64.922 63.100 -0.131 0.000 0.872 256 P CB 0.159 31.715 31.700 -0.240 0.000 0.790 257 S N -0.588 115.354 115.700 0.403 0.000 2.421 257 S HA -0.233 4.237 4.470 0.000 0.000 0.239 257 S C 1.795 176.496 174.600 0.168 0.000 1.054 257 S CA 1.302 59.707 58.200 0.342 0.000 1.035 257 S CB -1.246 62.220 63.200 0.443 0.000 0.840 257 S HN 0.223 nan 8.310 nan 0.000 0.475 258 I N 0.934 121.552 120.570 0.079 0.000 3.444 258 I HA 0.020 4.190 4.170 0.000 0.000 0.287 258 I C 0.700 176.736 176.117 -0.135 0.000 1.302 258 I CA 0.255 61.432 61.300 -0.204 0.000 1.368 258 I CB -0.105 37.561 38.000 -0.558 0.000 1.048 258 I HN 0.166 nan 8.210 nan 0.000 0.487 259 R N 0.994 121.462 120.500 -0.053 0.000 3.989 259 R HA -0.215 4.125 4.340 0.000 0.000 0.335 259 R C -0.555 175.707 176.300 -0.064 0.000 1.223 259 R CA 0.826 56.899 56.100 -0.045 0.000 0.962 259 R CB -2.344 27.940 30.300 -0.027 0.000 1.393 259 R HN 0.495 nan 8.270 nan 0.000 0.554 260 N N 0.238 118.880 118.700 -0.097 0.000 2.260 260 N HA 0.266 5.006 4.740 0.000 0.000 0.293 260 N C -2.804 172.641 175.510 -0.107 0.000 1.058 260 N CA -1.464 51.525 53.050 -0.102 0.000 0.824 260 N CB 2.707 41.117 38.487 -0.129 0.000 1.551 260 N HN -0.183 nan 8.380 nan 0.000 0.475 261 P HA 0.189 nan 4.420 nan 0.000 0.279 261 P C -0.816 176.389 177.300 -0.159 0.000 1.318 261 P CA -0.102 62.931 63.100 -0.112 0.000 0.819 261 P CB 0.626 32.261 31.700 -0.109 0.000 0.927 262 V N 3.210 123.041 119.914 -0.139 0.000 2.531 262 V HA 0.312 4.432 4.120 0.000 0.000 0.301 262 V C 0.180 176.216 176.094 -0.097 0.000 1.034 262 V CA -0.329 61.875 62.300 -0.160 0.000 0.865 262 V CB 2.099 33.797 31.823 -0.207 0.000 0.995 262 V HN 0.391 nan 8.190 nan 0.000 0.424 263 S N 5.474 121.084 115.700 -0.150 0.000 2.594 263 S HA 0.553 5.023 4.470 0.000 0.000 0.322 263 S C -0.288 174.330 174.600 0.030 0.000 1.085 263 S CA -0.446 57.729 58.200 -0.042 0.000 1.116 263 S CB 0.528 63.693 63.200 -0.059 0.000 0.979 263 S HN 0.547 nan 8.310 nan 0.000 0.465 264 L N 4.521 125.763 121.223 0.032 0.000 2.418 264 L HA 0.333 4.673 4.340 0.000 0.000 0.274 264 L C 0.048 176.973 176.870 0.093 0.000 1.135 264 L CA -0.323 54.538 54.840 0.036 0.000 0.870 264 L CB 0.378 42.447 42.059 0.017 0.000 1.154 264 L HN 0.400 nan 8.230 nan 0.000 0.462 265 V N 2.339 122.318 119.914 0.109 0.000 2.588 265 V HA 0.507 4.627 4.120 0.000 0.000 0.304 265 V C -0.189 175.954 176.094 0.083 0.000 1.042 265 V CA -0.799 61.566 62.300 0.109 0.000 0.877 265 V CB 1.827 33.737 31.823 0.146 0.000 0.996 265 V HN 0.323 nan 8.190 nan 0.000 0.425 266 V N 4.813 124.760 119.914 0.057 0.000 2.488 266 V HA 0.367 4.487 4.120 0.000 0.000 0.277 266 V C 1.548 177.660 176.094 0.031 0.000 1.046 266 V CA 0.726 63.048 62.300 0.036 0.000 0.986 266 V CB 0.994 32.824 31.823 0.012 0.000 0.989 266 V HN 1.169 nan 8.190 nan 0.000 0.475 267 T N 1.740 116.316 114.554 0.036 0.000 2.971 267 T HA 0.261 4.611 4.350 0.000 0.000 0.252 267 T C 0.469 175.183 174.700 0.024 0.000 1.022 267 T CA -0.255 61.870 62.100 0.042 0.000 0.980 267 T CB 0.248 69.164 68.868 0.079 0.000 1.044 267 T HN 0.722 nan 8.240 nan 0.000 0.501 268 R N 0.798 121.297 120.500 -0.002 0.000 2.634 268 R HA 0.628 4.969 4.340 0.000 0.000 0.263 268 R C -2.094 174.188 176.300 -0.031 0.000 1.060 268 R CA -1.190 54.901 56.100 -0.016 0.000 0.898 268 R CB 1.056 31.351 30.300 -0.010 0.000 1.253 268 R HN 0.218 nan 8.270 nan 0.000 0.461 269 L N -0.346 120.870 121.223 -0.013 0.000 2.381 269 L HA 0.762 5.102 4.340 0.000 0.000 0.274 269 L C -0.346 176.540 176.870 0.027 0.000 0.988 269 L CA -0.991 53.852 54.840 0.005 0.000 0.824 269 L CB 2.035 44.093 42.059 -0.002 0.000 1.263 269 L HN 0.541 nan 8.230 nan 0.000 0.410 270 V N 1.977 121.928 119.914 0.062 0.000 2.435 270 V HA 0.667 4.787 4.120 0.000 0.000 0.290 270 V C -0.173 175.977 176.094 0.093 0.000 1.030 270 V CA -0.484 61.872 62.300 0.094 0.000 0.881 270 V CB 1.376 33.294 31.823 0.158 0.000 0.983 270 V HN 0.778 nan 8.190 nan 0.000 0.445 271 I N 5.954 126.566 120.570 0.070 0.000 2.312 271 I HA 0.323 4.493 4.170 0.000 0.000 0.290 271 I C 0.032 176.182 176.117 0.055 0.000 1.008 271 I CA -0.507 60.823 61.300 0.051 0.000 1.226 271 I CB 1.345 39.365 38.000 0.033 0.000 1.371 271 I HN 0.537 nan 8.210 nan 0.000 0.468 279 P HA 0.300 nan 4.420 nan 0.000 0.277 279 P C -0.685 176.477 177.300 -0.230 0.000 1.240 279 P CA -0.393 62.427 63.100 -0.467 0.000 0.798 279 P CB 1.470 32.938 31.700 -0.387 0.000 0.979 280 Q N 1.265 121.007 119.800 -0.097 0.000 2.323 280 Q HA 0.183 4.523 4.340 0.000 0.000 0.257 280 Q C -0.087 175.878 176.000 -0.059 0.000 1.022 280 Q CA -0.336 55.429 55.803 -0.063 0.000 0.919 280 Q CB 0.427 29.151 28.738 -0.022 0.000 1.220 280 Q HN 0.193 nan 8.270 nan 0.000 0.427 281 V N 3.637 123.504 119.914 -0.077 0.000 3.563 281 V HA 0.302 4.422 4.120 0.000 0.000 0.299 281 V C 0.566 176.626 176.094 -0.056 0.000 1.290 281 V CA 0.658 62.910 62.300 -0.081 0.000 1.201 281 V CB -0.250 31.509 31.823 -0.107 0.000 1.045 281 V HN 0.768 nan 8.190 nan 0.000 0.425 282 G N 0.156 108.933 108.800 -0.038 0.000 2.684 282 G HA2 0.548 4.508 3.960 0.000 0.000 0.290 282 G HA3 0.548 4.508 3.960 0.000 0.000 0.290 282 G C -2.456 172.434 174.900 -0.017 0.000 1.425 282 G CA -0.401 44.682 45.100 -0.028 0.000 0.822 282 G HN -0.035 nan 8.290 nan 0.000 0.482 283 P HA 0.171 nan 4.420 nan 0.000 0.238 283 P C 0.802 178.092 177.300 -0.017 0.000 1.183 283 P CA 0.201 63.291 63.100 -0.016 0.000 0.813 283 P CB 0.670 32.363 31.700 -0.012 0.000 0.944 284 S N -0.167 115.526 115.700 -0.011 0.000 2.603 284 S HA 0.421 4.891 4.470 0.000 0.000 0.268 284 S C 1.536 176.129 174.600 -0.013 0.000 1.317 284 S CA -0.009 58.185 58.200 -0.010 0.000 1.012 284 S CB 0.982 64.180 63.200 -0.003 0.000 0.926 284 S HN 0.097 nan 8.310 nan 0.000 0.539 285 A N 1.573 124.385 122.820 -0.013 0.000 2.066 285 A HA 0.193 4.513 4.320 0.000 0.000 0.218 285 A C 1.954 179.537 177.584 -0.003 0.000 1.157 285 A CA 1.289 53.318 52.037 -0.014 0.000 0.670 285 A CB -0.620 18.371 19.000 -0.015 0.000 0.804 285 A HN 0.833 nan 8.150 nan 0.000 0.453 286 A N -1.005 121.816 122.820 0.001 0.000 2.030 286 A HA 0.035 4.355 4.320 0.000 0.000 0.215 286 A C 1.970 179.565 177.584 0.018 0.000 1.164 286 A CA 1.085 53.127 52.037 0.008 0.000 0.697 286 A CB -0.189 18.814 19.000 0.004 0.000 0.827 286 A HN 0.559 nan 8.150 nan 0.000 0.457 287 Q N -1.045 118.763 119.800 0.014 0.000 2.354 287 Q HA -0.001 4.340 4.340 0.000 0.000 0.203 287 Q C 1.616 177.633 176.000 0.030 0.000 0.933 287 Q CA 1.352 57.168 55.803 0.021 0.000 0.901 287 Q CB 0.148 28.893 28.738 0.012 0.000 1.007 287 Q HN 0.580 nan 8.270 nan 0.000 0.495 288 T N 0.884 115.450 114.554 0.020 0.000 2.978 288 T HA -0.040 4.310 4.350 0.000 0.000 0.262 288 T C 1.605 176.351 174.700 0.078 0.000 1.063 288 T CA 0.308 62.421 62.100 0.022 0.000 1.140 288 T CB 0.001 68.853 68.868 -0.027 0.000 0.886 288 T HN 0.077 nan 8.240 nan 0.000 0.470 289 L N 1.598 122.864 121.223 0.072 0.000 1.994 289 L HA 0.005 4.345 4.340 0.000 0.000 0.208 289 L C 2.447 179.403 176.870 0.143 0.000 1.071 289 L CA 1.818 56.728 54.840 0.118 0.000 0.745 289 L CB -0.430 41.670 42.059 0.069 0.000 0.892 289 L HN 0.028 nan 8.230 nan 0.000 0.431 290 R N -1.421 119.135 120.500 0.094 0.000 2.075 290 R HA -0.119 4.221 4.340 0.000 0.000 0.232 290 R C 2.562 178.927 176.300 0.108 0.000 1.126 290 R CA 1.355 57.505 56.100 0.083 0.000 0.963 290 R CB -0.577 29.756 30.300 0.055 0.000 0.858 290 R HN 0.406 nan 8.270 nan 0.000 0.435 291 S N -0.065 115.705 115.700 0.116 0.000 2.368 291 S HA -0.154 4.316 4.470 0.000 0.000 0.225 291 S C 1.600 176.334 174.600 0.222 0.000 1.030 291 S CA 1.087 59.366 58.200 0.131 0.000 0.999 291 S CB -0.238 63.011 63.200 0.081 0.000 0.844 291 S HN 0.324 nan 8.310 nan 0.000 0.459 292 F N 1.329 121.321 119.950 0.070 0.000 2.146 292 F HA -0.032 4.495 4.527 0.000 0.000 0.298 292 F C 2.569 178.494 175.800 0.209 0.000 1.096 292 F CA 0.831 58.909 58.000 0.131 0.000 1.275 292 F CB -1.154 37.883 39.000 0.061 0.000 1.008 292 F HN 0.306 nan 8.300 nan 0.000 0.480 293 c N 0.340 118.990 118.600 0.083 0.000 2.413 293 c HA -0.136 4.434 4.570 0.000 0.000 0.277 293 c C 3.163 177.236 174.090 -0.028 0.000 1.228 293 c CA 1.542 57.853 56.329 -0.029 0.000 1.731 293 c CB -1.660 40.873 42.510 0.039 0.000 2.042 293 c HN 0.621 nan 8.230 nan 0.000 0.468 294 A N -1.328 121.521 122.820 0.048 0.000 1.877 294 A HA -0.244 4.077 4.320 0.000 0.000 0.216 294 A C 1.959 179.583 177.584 0.066 0.000 1.186 294 A CA 1.741 53.810 52.037 0.053 0.000 0.620 294 A CB -1.179 17.870 19.000 0.081 0.000 0.822 294 A HN 0.827 nan 8.150 nan 0.000 0.443 295 W N 0.678 121.939 121.300 -0.065 0.000 2.354 295 W HA -0.229 4.432 4.660 0.000 0.000 0.315 295 W C 2.436 178.900 176.519 -0.092 0.000 1.206 295 W CA 2.253 59.571 57.345 -0.046 0.000 1.290 295 W CB -0.323 29.146 29.460 0.016 0.000 1.152 295 W HN 0.510 nan 8.180 nan 0.000 0.489 296 Q N 1.188 120.932 119.800 -0.094 0.000 2.065 296 Q HA -0.393 3.947 4.340 0.000 0.000 0.213 296 Q C 2.267 178.160 176.000 -0.179 0.000 1.012 296 Q CA 2.801 58.439 55.803 -0.275 0.000 0.876 296 Q CB -0.977 27.507 28.738 -0.424 0.000 0.954 296 Q HN 0.433 nan 8.270 nan 0.000 0.413 297 R N -0.712 119.699 120.500 -0.148 0.000 2.196 297 R HA -0.213 4.127 4.340 0.000 0.000 0.259 297 R C 2.211 178.399 176.300 -0.187 0.000 1.154 297 R CA 2.175 58.186 56.100 -0.148 0.000 0.976 297 R CB -0.924 29.312 30.300 -0.106 0.000 0.888 297 R HN 0.504 nan 8.270 nan 0.000 0.453 298 G N -0.776 107.865 108.800 -0.265 0.000 2.598 298 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 298 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 298 G C 1.159 175.897 174.900 -0.271 0.000 1.131 298 G CA 0.206 45.143 45.100 -0.272 0.000 0.785 298 G HN 0.302 nan 8.290 nan 0.000 0.539 299 L N -0.457 120.608 121.223 -0.264 0.000 2.616 299 L HA 0.273 4.613 4.340 0.000 0.000 0.229 299 L C 0.709 177.616 176.870 0.061 0.000 1.110 299 L CA -0.364 54.406 54.840 -0.117 0.000 0.884 299 L CB 0.136 42.092 42.059 -0.170 0.000 1.115 299 L HN 0.018 nan 8.230 nan 0.000 0.481 300 N N 0.301 118.927 118.700 -0.123 0.000 2.515 300 N HA 0.159 4.899 4.740 0.000 0.000 0.279 300 N C -0.184 175.200 175.510 -0.210 0.000 1.164 300 N CA 0.025 52.814 53.050 -0.435 0.000 0.982 300 N CB 1.174 39.126 38.487 -0.892 0.000 1.170 300 N HN -0.033 nan 8.380 nan 0.000 0.474 301 T N -0.824 113.649 114.554 -0.134 0.000 2.902 301 T HA 0.442 4.792 4.350 0.000 0.000 0.283 301 T C -1.836 172.928 174.700 0.106 0.000 1.009 301 T CA -1.659 60.447 62.100 0.010 0.000 1.051 301 T CB 1.802 70.697 68.868 0.044 0.000 0.999 301 T HN 0.217 nan 8.240 nan 0.000 0.474 302 P HA -0.064 nan 4.420 nan 0.000 0.214 302 P C 0.036 177.276 177.300 -0.100 0.000 1.163 302 P CA 1.189 64.276 63.100 -0.023 0.000 0.889 302 P CB 0.045 31.722 31.700 -0.039 0.000 0.790 303 E N -0.533 119.582 120.200 -0.141 0.000 2.197 303 E HA 0.050 4.400 4.350 0.000 0.000 0.281 303 E C 0.421 176.756 176.600 -0.441 0.000 0.995 303 E CA -0.399 55.857 56.400 -0.241 0.000 0.808 303 E CB 0.479 30.099 29.700 -0.133 0.000 1.093 303 E HN -0.017 nan 8.360 nan 0.000 0.394 304 D N 1.630 121.668 120.400 -0.604 0.000 2.389 304 D HA -0.137 4.503 4.640 0.000 0.000 0.221 304 D C 1.459 177.641 176.300 -0.196 0.000 0.974 304 D CA 1.031 54.691 54.000 -0.568 0.000 0.923 304 D CB 0.208 40.819 40.800 -0.315 0.000 0.892 304 D HN 0.435 nan 8.370 nan 0.000 0.518 305 S N -0.965 114.646 115.700 -0.148 0.000 2.436 305 S HA -0.052 4.418 4.470 0.000 0.000 0.228 305 S C 0.792 175.373 174.600 -0.032 0.000 1.014 305 S CA -0.102 58.056 58.200 -0.070 0.000 0.950 305 S CB 0.120 63.283 63.200 -0.063 0.000 0.784 305 S HN 0.089 nan 8.310 nan 0.000 0.504 306 D N 3.491 123.879 120.400 -0.020 0.000 2.472 306 D HA 0.086 4.726 4.640 0.000 0.000 0.237 306 D C -1.649 174.682 176.300 0.052 0.000 1.141 306 D CA -0.770 53.244 54.000 0.023 0.000 0.875 306 D CB 0.945 41.773 40.800 0.048 0.000 1.192 306 D HN 0.160 nan 8.370 nan 0.000 0.450 307 P HA -0.081 nan 4.420 nan 0.000 0.219 307 P C 0.664 178.014 177.300 0.084 0.000 1.150 307 P CA 0.823 63.954 63.100 0.052 0.000 0.814 307 P CB 0.365 32.086 31.700 0.035 0.000 0.787 308 D N -2.323 118.129 120.400 0.087 0.000 2.317 308 D HA -0.078 4.562 4.640 0.000 0.000 0.211 308 D C 0.701 177.093 176.300 0.154 0.000 0.966 308 D CA 0.616 54.684 54.000 0.112 0.000 0.876 308 D CB -0.695 40.153 40.800 0.079 0.000 0.927 308 D HN 0.308 nan 8.370 nan 0.000 0.519 309 H N -0.238 118.845 119.070 0.021 0.000 2.790 309 H HA 0.218 4.774 4.556 0.000 0.000 0.358 309 H C -0.413 174.937 175.328 0.037 0.000 1.103 309 H CA 0.064 56.066 56.048 -0.078 0.000 1.426 309 H CB 0.177 29.873 29.762 -0.110 0.000 1.424 309 H HN -0.158 nan 8.280 nan 0.000 0.599 310 F N 1.049 120.676 119.950 -0.538 0.000 2.613 310 F HA 0.346 4.873 4.527 0.000 0.000 0.314 310 F C -0.086 175.540 175.800 -0.291 0.000 1.075 310 F CA -1.077 56.773 58.000 -0.249 0.000 0.945 310 F CB 1.229 40.139 39.000 -0.149 0.000 1.310 310 F HN 0.370 nan 8.300 nan 0.000 0.467 311 D N -0.305 120.178 120.400 0.139 0.000 2.277 311 D HA 0.116 4.756 4.640 0.000 0.000 0.209 311 D C 0.373 176.738 176.300 0.108 0.000 0.970 311 D CA 1.196 55.245 54.000 0.081 0.000 0.874 311 D CB 0.693 41.547 40.800 0.090 0.000 0.982 311 D HN 0.563 nan 8.370 nan 0.000 0.504 312 T N -0.807 113.880 114.554 0.221 0.000 2.840 312 T HA 0.616 4.966 4.350 0.000 0.000 0.317 312 T C -1.965 172.834 174.700 0.165 0.000 1.401 312 T CA -0.667 61.545 62.100 0.186 0.000 1.028 312 T CB 1.788 70.692 68.868 0.060 0.000 1.317 312 T HN -0.054 nan 8.240 nan 0.000 0.495 313 A N 3.716 126.617 122.820 0.135 0.000 2.318 313 A HA 0.832 5.152 4.320 0.000 0.000 0.317 313 A C -0.672 177.127 177.584 0.359 0.000 1.159 313 A CA -0.695 51.412 52.037 0.116 0.000 0.799 313 A CB 0.492 19.469 19.000 -0.039 0.000 1.194 313 A HN 0.776 nan 8.150 nan 0.000 0.479 314 I N 2.772 123.506 120.570 0.273 0.000 2.378 314 I HA 0.343 4.513 4.170 0.000 0.000 0.291 314 I C -0.812 175.242 176.117 -0.106 0.000 0.992 314 I CA -0.824 60.538 61.300 0.103 0.000 1.154 314 I CB 1.674 39.644 38.000 -0.051 0.000 1.315 314 I HN 0.550 nan 8.210 nan 0.000 0.448 315 L N 7.183 128.032 121.223 -0.624 0.000 2.257 315 L HA 0.518 4.858 4.340 0.000 0.000 0.290 315 L C -1.116 175.429 176.870 -0.541 0.000 1.044 315 L CA 0.229 54.565 54.840 -0.841 0.000 0.810 315 L CB 0.384 41.441 42.059 -1.670 0.000 1.193 315 L HN 0.261 nan 8.230 nan 0.000 0.425 316 F N 3.346 123.158 119.950 -0.230 0.000 2.385 316 F HA 0.619 5.146 4.527 0.000 0.000 0.336 316 F C 0.871 176.577 175.800 -0.157 0.000 1.100 316 F CA -0.029 57.886 58.000 -0.142 0.000 1.116 316 F CB 1.848 40.805 39.000 -0.070 0.000 1.166 316 F HN 0.520 nan 8.300 nan 0.000 0.511 317 T N 1.609 116.180 114.554 0.027 0.000 2.896 317 T HA 0.401 4.751 4.350 0.000 0.000 0.297 317 T C 0.279 174.952 174.700 -0.045 0.000 1.108 317 T CA -0.568 61.511 62.100 -0.036 0.000 1.004 317 T CB 1.770 70.579 68.868 -0.098 0.000 1.159 317 T HN 0.635 nan 8.240 nan 0.000 0.499 318 R N 1.143 121.597 120.500 -0.078 0.000 2.254 318 R HA 0.287 4.627 4.340 0.000 0.000 0.193 318 R C 0.841 177.072 176.300 -0.115 0.000 0.929 318 R CA 0.249 56.260 56.100 -0.149 0.000 1.038 318 R CB -0.004 30.180 30.300 -0.194 0.000 1.009 318 R HN 0.700 nan 8.270 nan 0.000 0.512 319 Q N 1.925 121.679 119.800 -0.077 0.000 2.275 319 Q HA -0.116 4.224 4.340 0.000 0.000 0.293 319 Q C -0.826 175.135 176.000 -0.065 0.000 1.129 319 Q CA 0.163 55.929 55.803 -0.061 0.000 0.971 319 Q CB 0.227 28.932 28.738 -0.055 0.000 1.098 319 Q HN 0.079 nan 8.270 nan 0.000 0.386 320 D N 4.432 124.796 120.400 -0.059 0.000 2.518 320 D HA -0.086 4.554 4.640 0.000 0.000 0.270 320 D C -0.014 176.260 176.300 -0.043 0.000 1.338 320 D CA 0.291 54.260 54.000 -0.052 0.000 0.983 320 D CB 0.252 41.029 40.800 -0.038 0.000 1.126 320 D HN 0.567 nan 8.370 nan 0.000 0.543 321 L N 1.589 122.784 121.223 -0.047 0.000 3.086 321 L HA 0.373 4.713 4.340 0.000 0.000 0.274 321 L C 1.063 177.912 176.870 -0.035 0.000 1.184 321 L CA -0.238 54.579 54.840 -0.040 0.000 1.002 321 L CB -0.205 41.827 42.059 -0.045 0.000 1.383 321 L HN 0.323 nan 8.230 nan 0.000 0.582 322 c N 0.505 119.082 118.600 -0.038 0.000 2.611 322 c HA 0.375 4.945 4.570 0.000 0.000 0.282 322 c C 2.657 176.730 174.090 -0.028 0.000 1.321 322 c CA 0.520 56.829 56.329 -0.033 0.000 1.747 322 c CB -0.708 41.778 42.510 -0.040 0.000 2.124 322 c HN 0.732 nan 8.230 nan 0.000 0.531 323 G N 0.731 109.514 108.800 -0.028 0.000 2.432 323 G HA2 -0.091 3.869 3.960 0.000 0.000 0.219 323 G HA3 -0.091 3.869 3.960 0.000 0.000 0.219 323 G C 1.487 176.377 174.900 -0.016 0.000 1.135 323 G CA 1.643 46.731 45.100 -0.020 0.000 0.767 323 G HN 0.402 nan 8.290 nan 0.000 0.550 324 V N 0.611 120.515 119.914 -0.017 0.000 2.502 324 V HA 0.117 4.237 4.120 0.000 0.000 0.234 324 V C 1.659 177.745 176.094 -0.013 0.000 1.072 324 V CA 1.172 63.464 62.300 -0.014 0.000 1.094 324 V CB -0.128 31.687 31.823 -0.014 0.000 0.761 324 V HN 0.453 nan 8.190 nan 0.000 0.489 325 S N 0.751 116.442 115.700 -0.015 0.000 2.616 325 S HA 0.353 4.824 4.470 0.000 0.000 0.277 325 S C 0.169 174.761 174.600 -0.014 0.000 1.234 325 S CA 0.032 58.224 58.200 -0.013 0.000 1.028 325 S CB 1.105 64.297 63.200 -0.012 0.000 0.988 325 S HN 0.645 nan 8.310 nan 0.000 0.522 326 T N -0.301 114.247 114.554 -0.011 0.000 2.940 326 T HA 0.400 4.750 4.350 0.000 0.000 0.309 326 T C 0.578 175.272 174.700 -0.010 0.000 1.056 326 T CA -0.353 61.740 62.100 -0.011 0.000 1.137 326 T CB -1.167 67.697 68.868 -0.006 0.000 0.976 326 T HN 1.375 nan 8.240 nan 0.000 0.547 327 c N 1.875 120.468 118.600 -0.012 0.000 3.213 327 c HA 0.686 5.256 4.570 0.000 0.000 0.319 327 c C 1.058 175.150 174.090 0.003 0.000 1.386 327 c CA -0.570 55.755 56.329 -0.007 0.000 1.494 327 c CB 1.284 43.785 42.510 -0.016 0.000 1.905 327 c HN 0.872 nan 8.230 nan 0.000 0.456 328 D N -0.219 120.198 120.400 0.028 0.000 2.197 328 D HA 0.125 4.765 4.640 0.000 0.000 0.212 328 D C 1.555 177.865 176.300 0.017 0.000 0.963 328 D CA 1.905 55.953 54.000 0.081 0.000 0.864 328 D CB 0.465 41.358 40.800 0.155 0.000 1.009 328 D HN 0.798 nan 8.370 nan 0.000 0.479 329 T N -1.278 113.266 114.554 -0.017 0.000 3.349 329 T HA 0.313 4.663 4.350 0.000 0.000 0.169 329 T C 0.648 175.307 174.700 -0.068 0.000 0.938 329 T CA -0.261 61.770 62.100 -0.114 0.000 1.017 329 T CB 0.590 69.325 68.868 -0.221 0.000 1.476 329 T HN -0.096 nan 8.240 nan 0.000 0.327 330 L N 1.289 122.484 121.223 -0.045 0.000 3.288 330 L HA 0.640 4.980 4.340 0.000 0.000 0.293 330 L C 0.423 177.275 176.870 -0.029 0.000 1.294 330 L CA -0.398 54.418 54.840 -0.040 0.000 1.006 330 L CB 1.026 43.057 42.059 -0.047 0.000 1.407 330 L HN 0.473 nan 8.230 nan 0.000 0.592 331 G N -0.396 108.404 108.800 0.002 0.000 2.749 331 G HA2 0.827 4.787 3.960 0.000 0.000 0.300 331 G HA3 0.827 4.787 3.960 0.000 0.000 0.300 331 G C -1.468 173.461 174.900 0.048 0.000 1.352 331 G CA -0.377 44.728 45.100 0.009 0.000 0.789 331 G HN -0.169 nan 8.290 nan 0.000 0.509 332 M N -0.608 119.020 119.600 0.046 0.000 2.534 332 M HA 0.770 5.250 4.480 0.000 0.000 0.280 332 M C -0.714 175.613 176.300 0.045 0.000 1.217 332 M CA -0.867 54.453 55.300 0.035 0.000 0.893 332 M CB 1.369 33.974 32.600 0.009 0.000 1.730 332 M HN 1.655 nan 8.290 nan 0.000 0.483 333 A N 0.972 123.798 122.820 0.010 0.000 2.597 333 A HA 0.700 5.020 4.320 0.000 0.000 0.292 333 A C -1.707 175.856 177.584 -0.036 0.000 1.057 333 A CA -0.760 51.289 52.037 0.020 0.000 0.674 333 A CB 1.153 20.200 19.000 0.079 0.000 1.278 333 A HN 0.667 nan 8.150 nan 0.000 0.416 334 D N 0.189 120.583 120.400 -0.010 0.000 2.354 334 D HA 0.481 5.121 4.640 0.000 0.000 0.247 334 D C 0.196 176.475 176.300 -0.035 0.000 1.138 334 D CA 0.073 54.055 54.000 -0.029 0.000 0.958 334 D CB 1.326 42.124 40.800 -0.004 0.000 1.144 334 D HN 0.305 nan 8.370 nan 0.000 0.458 335 V N -0.117 119.767 119.914 -0.050 0.000 2.644 335 V HA 0.517 4.637 4.120 0.000 0.000 0.295 335 V C 1.044 177.087 176.094 -0.084 0.000 1.053 335 V CA -0.579 61.687 62.300 -0.056 0.000 0.987 335 V CB 1.099 32.889 31.823 -0.055 0.000 1.006 335 V HN 0.806 nan 8.190 nan 0.000 0.472 336 G N 2.585 111.257 108.800 -0.213 0.000 2.325 336 G HA2 -0.218 3.742 3.960 0.000 0.000 0.274 336 G HA3 -0.218 3.742 3.960 0.000 0.000 0.274 336 G C 0.369 175.308 174.900 0.065 0.000 0.921 336 G CA 0.737 45.638 45.100 -0.332 0.000 1.340 336 G HN 1.051 nan 8.290 nan 0.000 0.447 337 T N -0.198 114.388 114.554 0.054 0.000 3.192 337 T HA 0.234 4.584 4.350 0.000 0.000 0.295 337 T C 2.127 176.860 174.700 0.055 0.000 0.947 337 T CA 0.980 63.128 62.100 0.081 0.000 0.916 337 T CB 0.204 69.085 68.868 0.022 0.000 1.169 337 T HN 0.648 nan 8.240 nan 0.000 0.540 338 V N 0.622 120.560 119.914 0.041 0.000 2.392 338 V HA -0.103 4.017 4.120 0.000 0.000 0.249 338 V C 1.754 177.801 176.094 -0.078 0.000 1.059 338 V CA 1.930 64.150 62.300 -0.133 0.000 1.051 338 V CB -0.271 31.301 31.823 -0.418 0.000 0.658 338 V HN 0.723 nan 8.190 nan 0.000 0.455 339 c N 0.164 118.746 118.600 -0.029 0.000 2.881 339 c HA 0.316 4.886 4.570 0.000 0.000 0.290 339 c C 0.577 174.664 174.090 -0.004 0.000 1.362 339 c CA -0.726 55.540 56.329 -0.105 0.000 1.757 339 c CB -1.020 41.260 42.510 -0.382 0.000 2.265 339 c HN 0.524 nan 8.230 nan 0.000 0.600 340 D N 1.364 121.784 120.400 0.034 0.000 2.499 340 D HA 0.205 4.845 4.640 0.000 0.000 0.225 340 D C -1.594 174.713 176.300 0.012 0.000 1.124 340 D CA -1.649 52.380 54.000 0.049 0.000 0.938 340 D CB 1.108 41.950 40.800 0.069 0.000 1.014 340 D HN 0.073 nan 8.370 nan 0.000 0.517 341 P HA -0.183 nan 4.420 nan 0.000 0.219 341 P C 0.900 178.166 177.300 -0.056 0.000 1.145 341 P CA 1.051 64.112 63.100 -0.063 0.000 0.813 341 P CB 0.348 32.011 31.700 -0.062 0.000 0.771 342 A N -0.352 122.454 122.820 -0.023 0.000 2.067 342 A HA -0.061 4.259 4.320 0.000 0.000 0.217 342 A C 1.568 179.147 177.584 -0.009 0.000 1.156 342 A CA 0.933 52.959 52.037 -0.019 0.000 0.683 342 A CB -0.425 18.573 19.000 -0.004 0.000 0.808 342 A HN 0.325 nan 8.150 nan 0.000 0.455 343 R N -1.732 118.770 120.500 0.003 0.000 2.517 343 R HA 0.241 4.581 4.340 0.000 0.000 0.434 343 R C -0.167 176.145 176.300 0.019 0.000 0.884 343 R CA 0.252 56.360 56.100 0.013 0.000 1.090 343 R CB -0.777 29.536 30.300 0.022 0.000 1.601 343 R HN 0.080 nan 8.270 nan 0.000 0.579 344 S N 1.378 117.087 115.700 0.014 0.000 3.530 344 S HA 0.333 4.803 4.470 0.000 0.000 0.279 344 S C -0.130 174.496 174.600 0.044 0.000 1.280 344 S CA -0.283 57.928 58.200 0.020 0.000 0.946 344 S CB -0.558 62.647 63.200 0.009 0.000 1.501 344 S HN 0.457 nan 8.310 nan 0.000 0.498 345 c N 2.469 121.107 118.600 0.063 0.000 2.973 345 c HA 1.040 5.610 4.570 0.000 0.000 0.329 345 c C 0.088 174.281 174.090 0.172 0.000 1.327 345 c CA -0.767 55.644 56.329 0.135 0.000 1.632 345 c CB 1.113 43.701 42.510 0.131 0.000 2.098 345 c HN 0.858 nan 8.230 nan 0.000 0.469 346 A N 0.831 123.810 122.820 0.264 0.000 2.582 346 A HA 0.754 5.074 4.320 0.000 0.000 0.297 346 A C -1.811 175.788 177.584 0.025 0.000 1.059 346 A CA -0.228 51.885 52.037 0.127 0.000 0.705 346 A CB 0.733 19.781 19.000 0.080 0.000 1.279 346 A HN 0.611 nan 8.150 nan 0.000 0.404 347 I N 1.730 122.265 120.570 -0.058 0.000 2.465 347 I HA 0.605 4.775 4.170 0.000 0.000 0.291 347 I C -0.596 175.392 176.117 -0.215 0.000 1.014 347 I CA -0.908 60.276 61.300 -0.192 0.000 1.093 347 I CB 1.344 39.272 38.000 -0.121 0.000 1.267 347 I HN 0.345 nan 8.210 nan 0.000 0.431 348 V N 5.224 124.918 119.914 -0.367 0.000 2.531 348 V HA 0.306 4.426 4.120 0.000 0.000 0.301 348 V C 0.082 176.062 176.094 -0.190 0.000 1.034 348 V CA -0.773 61.342 62.300 -0.307 0.000 0.865 348 V CB 2.277 33.782 31.823 -0.530 0.000 0.995 348 V HN 0.759 nan 8.190 nan 0.000 0.424 349 E N 3.407 123.553 120.200 -0.090 0.000 2.001 349 E HA 0.178 4.528 4.350 0.000 0.000 0.279 349 E C -0.560 176.031 176.600 -0.016 0.000 1.045 349 E CA -0.589 55.777 56.400 -0.058 0.000 0.833 349 E CB 0.638 30.297 29.700 -0.068 0.000 1.077 349 E HN 0.746 nan 8.360 nan 0.000 0.397 350 D N 3.764 124.186 120.400 0.038 0.000 2.458 350 D HA -0.080 4.560 4.640 0.000 0.000 0.243 350 D C -0.279 175.962 176.300 -0.099 0.000 1.146 350 D CA 0.279 54.314 54.000 0.058 0.000 0.877 350 D CB 0.772 41.634 40.800 0.103 0.000 1.176 350 D HN 0.513 nan 8.370 nan 0.000 0.461 351 D N 2.647 122.998 120.400 -0.082 0.000 2.785 351 D HA 0.351 4.991 4.640 0.000 0.000 0.324 351 D C 0.549 176.759 176.300 -0.150 0.000 1.523 351 D CA -0.160 53.737 54.000 -0.172 0.000 0.789 351 D CB -0.125 40.575 40.800 -0.168 0.000 1.171 351 D HN 0.593 nan 8.370 nan 0.000 0.447 352 G N 0.157 108.926 108.800 -0.052 0.000 2.434 352 G HA2 -0.160 3.800 3.960 0.000 0.000 0.671 352 G HA3 -0.160 3.800 3.960 0.000 0.000 0.671 352 G C 0.366 175.288 174.900 0.037 0.000 1.280 352 G CA -0.395 44.713 45.100 0.013 0.000 0.975 352 G HN 0.123 nan 8.290 nan 0.000 0.510 353 L N 1.166 122.364 121.223 -0.042 0.000 2.353 353 L HA -0.123 4.217 4.340 0.000 0.000 0.220 353 L C 3.179 179.952 176.870 -0.162 0.000 1.133 353 L CA 2.011 56.748 54.840 -0.172 0.000 0.798 353 L CB -0.415 41.523 42.059 -0.201 0.000 0.922 353 L HN 0.804 nan 8.230 nan 0.000 0.445 354 Q N 0.239 119.994 119.800 -0.075 0.000 2.291 354 Q HA -0.160 4.180 4.340 0.000 0.000 0.205 354 Q C 1.981 177.984 176.000 0.005 0.000 0.970 354 Q CA 1.688 57.478 55.803 -0.022 0.000 0.876 354 Q CB -0.604 28.173 28.738 0.065 0.000 0.935 354 Q HN 0.542 nan 8.270 nan 0.000 0.455 355 S N 0.216 115.922 115.700 0.011 0.000 2.537 355 S HA 0.052 4.522 4.470 0.000 0.000 0.240 355 S C 1.930 176.595 174.600 0.109 0.000 0.981 355 S CA 0.671 58.921 58.200 0.083 0.000 0.948 355 S CB -0.247 63.041 63.200 0.147 0.000 0.759 355 S HN 0.511 nan 8.310 nan 0.000 0.531 356 A N 1.138 123.934 122.820 -0.039 0.000 1.898 356 A HA 0.147 4.467 4.320 0.000 0.000 0.216 356 A C 1.847 179.426 177.584 -0.008 0.000 1.181 356 A CA 1.105 53.095 52.037 -0.078 0.000 0.620 356 A CB -0.982 17.837 19.000 -0.302 0.000 0.819 356 A HN 0.623 nan 8.150 nan 0.000 0.442 357 F N 0.373 120.347 119.950 0.040 0.000 2.146 357 F HA -0.150 4.377 4.527 0.000 0.000 0.298 357 F C 2.803 178.637 175.800 0.057 0.000 1.096 357 F CA 1.353 59.358 58.000 0.009 0.000 1.275 357 F CB -0.566 38.400 39.000 -0.056 0.000 1.008 357 F HN 0.145 nan 8.300 nan 0.000 0.480 358 T N 0.227 114.919 114.554 0.230 0.000 2.699 358 T HA -0.282 4.068 4.350 0.000 0.000 0.268 358 T C 2.168 176.987 174.700 0.198 0.000 1.036 358 T CA 1.257 63.454 62.100 0.162 0.000 1.147 358 T CB -0.687 68.229 68.868 0.081 0.000 0.862 358 T HN 0.335 nan 8.240 nan 0.000 0.446 359 A N 1.894 124.822 122.820 0.178 0.000 1.842 359 A HA 0.025 4.345 4.320 0.000 0.000 0.217 359 A C 2.734 180.498 177.584 0.300 0.000 1.206 359 A CA 2.365 54.506 52.037 0.173 0.000 0.630 359 A CB -1.522 17.614 19.000 0.228 0.000 0.839 359 A HN 0.533 nan 8.150 nan 0.000 0.447 360 A N -1.016 122.035 122.820 0.386 0.000 1.896 360 A HA -0.334 3.986 4.320 0.000 0.000 0.220 360 A C 2.020 179.883 177.584 0.465 0.000 1.206 360 A CA 2.718 55.086 52.037 0.552 0.000 0.647 360 A CB -1.266 17.976 19.000 0.404 0.000 0.828 360 A HN 0.874 nan 8.150 nan 0.000 0.455 361 H N -0.545 118.659 119.070 0.224 0.000 2.321 361 H HA -0.203 4.353 4.556 0.000 0.000 0.295 361 H C 2.269 177.724 175.328 0.211 0.000 1.102 361 H CA 2.470 58.609 56.048 0.151 0.000 1.266 361 H CB -0.003 29.820 29.762 0.100 0.000 1.363 361 H HN 0.458 nan 8.280 nan 0.000 0.492 362 Q N 0.410 120.398 119.800 0.313 0.000 2.020 362 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 362 Q C 2.818 178.970 176.000 0.254 0.000 0.982 362 Q CA 1.405 57.381 55.803 0.289 0.000 0.838 362 Q CB -0.700 28.169 28.738 0.220 0.000 0.899 362 Q HN 0.540 nan 8.270 nan 0.000 0.423 363 L N 0.285 121.707 121.223 0.331 0.000 2.137 363 L HA -0.206 4.134 4.340 0.000 0.000 0.213 363 L C 2.321 179.499 176.870 0.513 0.000 1.085 363 L CA 1.301 56.385 54.840 0.408 0.000 0.760 363 L CB -1.123 41.220 42.059 0.473 0.000 0.893 363 L HN 0.319 nan 8.230 nan 0.000 0.434 364 G N -0.961 108.099 108.800 0.434 0.000 2.476 364 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 364 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 364 G C 1.361 176.256 174.900 -0.009 0.000 1.164 364 G CA 0.698 45.908 45.100 0.182 0.000 0.768 364 G HN 0.400 nan 8.290 nan 0.000 0.560 365 H N -0.041 119.026 119.070 -0.005 0.000 2.423 365 H HA 0.004 4.560 4.556 0.000 0.000 0.297 365 H C 2.853 178.119 175.328 -0.103 0.000 1.075 365 H CA 1.175 57.168 56.048 -0.091 0.000 1.342 365 H CB -0.334 29.373 29.762 -0.093 0.000 1.395 365 H HN 0.225 nan 8.280 nan 0.000 0.530 366 V N 0.342 120.296 119.914 0.067 0.000 2.407 366 V HA -0.209 3.912 4.120 0.000 0.000 0.248 366 V C 1.629 177.553 176.094 -0.284 0.000 1.055 366 V CA 1.317 63.565 62.300 -0.086 0.000 1.049 366 V CB -0.687 31.081 31.823 -0.092 0.000 0.662 366 V HN 0.181 nan 8.190 nan 0.000 0.455 367 F N 0.389 120.242 119.950 -0.161 0.000 2.676 367 F HA 0.240 4.767 4.527 0.000 0.000 0.300 367 F C 1.377 176.758 175.800 -0.698 0.000 1.160 367 F CA 0.396 58.207 58.000 -0.315 0.000 1.401 367 F CB -0.386 38.580 39.000 -0.056 0.000 1.037 367 F HN 0.249 nan 8.300 nan 0.000 0.522 368 N N -0.360 117.972 118.700 -0.612 0.000 2.984 368 N HA -0.217 4.523 4.740 0.000 0.000 0.227 368 N C -0.183 175.266 175.510 -0.102 0.000 0.903 368 N CA 0.676 53.406 53.050 -0.534 0.000 0.995 368 N CB -1.157 36.765 38.487 -0.942 0.000 1.065 368 N HN 0.205 nan 8.380 nan 0.000 0.585 369 M N 0.823 120.354 119.600 -0.115 0.000 2.255 369 M HA 0.387 4.867 4.480 0.000 0.000 0.336 369 M C 0.501 176.634 176.300 -0.278 0.000 1.135 369 M CA -0.140 55.048 55.300 -0.187 0.000 1.145 369 M CB 1.051 33.540 32.600 -0.184 0.000 1.473 369 M HN 0.023 nan 8.290 nan 0.000 0.462 370 L N 0.217 121.152 121.223 -0.480 0.000 2.335 370 L HA 0.462 4.802 4.340 0.000 0.000 0.268 370 L C -0.223 176.503 176.870 -0.239 0.000 1.016 370 L CA -1.009 53.599 54.840 -0.386 0.000 0.805 370 L CB 1.203 42.964 42.059 -0.497 0.000 1.311 370 L HN 0.617 nan 8.230 nan 0.000 0.456 371 H N 0.039 119.069 119.070 -0.066 0.000 2.764 371 H HA -0.025 4.531 4.556 0.000 0.000 0.341 371 H C -0.057 175.235 175.328 -0.060 0.000 1.072 371 H CA -0.675 55.365 56.048 -0.014 0.000 1.444 371 H CB 1.059 30.860 29.762 0.064 0.000 1.458 371 H HN 0.515 nan 8.280 nan 0.000 0.572 372 D N 1.710 122.166 120.400 0.094 0.000 2.311 372 D HA -0.170 4.470 4.640 0.000 0.000 0.212 372 D C 1.598 177.918 176.300 0.034 0.000 0.972 372 D CA 0.966 54.986 54.000 0.034 0.000 0.887 372 D CB -0.022 40.811 40.800 0.056 0.000 0.915 372 D HN 0.659 nan 8.370 nan 0.000 0.497 373 N N 0.385 119.118 118.700 0.054 0.000 2.422 373 N HA -0.106 4.634 4.740 0.000 0.000 0.181 373 N C 0.521 176.054 175.510 0.038 0.000 1.080 373 N CA 0.061 53.133 53.050 0.037 0.000 0.893 373 N CB -0.234 38.267 38.487 0.023 0.000 0.973 373 N HN 0.012 nan 8.380 nan 0.000 0.456 374 S N -0.213 115.513 115.700 0.043 0.000 2.600 374 S HA 0.124 4.594 4.470 0.000 0.000 0.265 374 S C 1.145 175.754 174.600 0.014 0.000 1.325 374 S CA -0.644 57.571 58.200 0.025 0.000 1.002 374 S CB 1.646 64.844 63.200 -0.004 0.000 0.921 374 S HN 0.236 nan 8.310 nan 0.000 0.554 375 K N 1.359 121.772 120.400 0.023 0.000 2.015 375 K HA -0.118 4.202 4.320 0.000 0.000 0.216 375 K C -0.869 175.759 176.600 0.048 0.000 1.052 375 K CA 2.114 58.421 56.287 0.034 0.000 0.937 375 K CB -1.526 30.997 32.500 0.038 0.000 0.719 375 K HN 0.543 nan 8.250 nan 0.000 0.446 376 P HA -0.098 nan 4.420 nan 0.000 0.215 376 P C 1.386 178.744 177.300 0.095 0.000 1.157 376 P CA 1.186 64.363 63.100 0.129 0.000 0.863 376 P CB -0.061 31.805 31.700 0.277 0.000 0.787 377 c N -0.984 117.623 118.600 0.012 0.000 2.411 377 c HA -0.103 4.467 4.570 0.000 0.000 0.279 377 c C 2.642 176.745 174.090 0.020 0.000 1.288 377 c CA 0.464 56.787 56.329 -0.010 0.000 1.764 377 c CB -1.786 40.677 42.510 -0.077 0.000 1.974 377 c HN 0.187 nan 8.230 nan 0.000 0.498 378 I N 1.013 121.598 120.570 0.025 0.000 2.179 378 I HA -0.161 4.010 4.170 0.000 0.000 0.242 378 I C 2.746 178.882 176.117 0.033 0.000 1.088 378 I CA 1.940 63.256 61.300 0.027 0.000 1.357 378 I CB -1.509 36.506 38.000 0.025 0.000 1.051 378 I HN 0.368 nan 8.210 nan 0.000 0.409 379 S N 0.617 116.342 115.700 0.042 0.000 2.382 379 S HA -0.125 4.345 4.470 0.000 0.000 0.228 379 S C 2.015 176.642 174.600 0.046 0.000 1.027 379 S CA 1.211 59.437 58.200 0.044 0.000 0.991 379 S CB -0.128 63.103 63.200 0.052 0.000 0.823 379 S HN 0.413 nan 8.310 nan 0.000 0.469 380 L N 0.850 122.107 121.223 0.056 0.000 2.477 380 L HA 0.236 4.576 4.340 0.000 0.000 0.220 380 L C 1.853 178.745 176.870 0.037 0.000 1.106 380 L CA 0.323 55.197 54.840 0.056 0.000 0.851 380 L CB -0.157 41.957 42.059 0.091 0.000 0.994 380 L HN 0.257 nan 8.230 nan 0.000 0.462 381 N N -0.158 118.560 118.700 0.030 0.000 2.388 381 N HA 0.149 4.889 4.740 0.000 0.000 0.176 381 N C 0.633 176.161 175.510 0.030 0.000 1.062 381 N CA 0.960 54.025 53.050 0.025 0.000 0.895 381 N CB 0.804 39.307 38.487 0.025 0.000 1.018 381 N HN 0.221 nan 8.380 nan 0.000 0.456 382 G N 1.378 110.195 108.800 0.028 0.000 2.785 382 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 382 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 382 G C -2.111 172.803 174.900 0.023 0.000 1.155 382 G CA -0.457 44.658 45.100 0.025 0.000 0.760 382 G HN -0.027 nan 8.290 nan 0.000 0.624 383 P HA 0.020 nan 4.420 nan 0.000 0.225 383 P C 1.535 178.843 177.300 0.013 0.000 1.156 383 P CA 0.716 63.826 63.100 0.016 0.000 0.787 383 P CB 0.178 31.886 31.700 0.014 0.000 0.802 384 L N 0.012 121.242 121.223 0.012 0.000 2.777 384 L HA 0.136 4.476 4.340 0.000 0.000 0.244 384 L C 0.999 177.875 176.870 0.009 0.000 1.235 384 L CA -0.178 54.667 54.840 0.008 0.000 1.062 384 L CB -0.728 41.335 42.059 0.006 0.000 1.340 384 L HN -0.097 nan 8.230 nan 0.000 0.439 385 S N 0.544 116.253 115.700 0.015 0.000 2.455 385 S HA 0.190 4.660 4.470 0.000 0.000 0.278 385 S C 0.798 175.402 174.600 0.007 0.000 1.216 385 S CA -0.748 57.468 58.200 0.026 0.000 1.055 385 S CB 0.189 63.413 63.200 0.040 0.000 0.939 385 S HN 0.474 nan 8.310 nan 0.000 0.494 386 T N 3.020 117.568 114.554 -0.009 0.000 2.701 386 T HA 0.157 4.507 4.350 0.000 0.000 0.303 386 T C 0.888 175.547 174.700 -0.070 0.000 1.030 386 T CA -0.574 61.495 62.100 -0.050 0.000 1.010 386 T CB 0.550 69.369 68.868 -0.081 0.000 1.007 386 T HN 0.446 nan 8.240 nan 0.000 0.532 387 S N -0.774 114.860 115.700 -0.110 0.000 2.552 387 S HA 0.200 4.670 4.470 0.000 0.000 0.246 387 S C 1.307 175.777 174.600 -0.217 0.000 1.019 387 S CA -0.677 57.445 58.200 -0.130 0.000 1.045 387 S CB -0.539 62.584 63.200 -0.129 0.000 0.784 387 S HN 0.541 nan 8.310 nan 0.000 0.453 388 R N 1.088 121.384 120.500 -0.341 0.000 2.325 388 R HA 0.133 4.473 4.340 0.000 0.000 0.214 388 R C -0.081 175.826 176.300 -0.656 0.000 0.961 388 R CA 0.445 56.257 56.100 -0.481 0.000 1.086 388 R CB 0.042 30.038 30.300 -0.506 0.000 1.037 388 R HN 0.446 nan 8.270 nan 0.000 0.493 389 H N -1.590 117.359 119.070 -0.202 0.000 2.771 389 H HA 0.114 4.670 4.556 0.000 0.000 0.367 389 H C 1.406 176.546 175.328 -0.313 0.000 1.172 389 H CA -0.850 55.043 56.048 -0.258 0.000 1.186 389 H CB 1.722 31.389 29.762 -0.159 0.000 1.790 389 H HN -0.295 nan 8.280 nan 0.000 0.556 390 V N 0.812 120.532 119.914 -0.322 0.000 2.392 390 V HA -0.206 3.914 4.120 0.000 0.000 0.249 390 V C 1.765 177.833 176.094 -0.042 0.000 1.059 390 V CA 1.510 63.568 62.300 -0.403 0.000 1.051 390 V CB -0.337 30.903 31.823 -0.971 0.000 0.658 390 V HN 0.577 nan 8.190 nan 0.000 0.455 391 M N 0.207 119.813 119.600 0.010 0.000 2.631 391 M HA 0.358 4.838 4.480 0.000 0.000 0.241 391 M C 0.574 176.962 176.300 0.145 0.000 1.255 391 M CA -0.728 54.640 55.300 0.112 0.000 0.983 391 M CB -1.198 31.415 32.600 0.023 0.000 1.580 391 M HN 0.285 nan 8.290 nan 0.000 0.464 392 A N 1.793 124.646 122.820 0.056 0.000 2.371 392 A HA 0.472 4.792 4.320 0.000 0.000 0.257 392 A C -1.111 176.394 177.584 -0.132 0.000 1.089 392 A CA -0.976 51.041 52.037 -0.034 0.000 0.794 392 A CB 0.070 19.008 19.000 -0.103 0.000 1.029 392 A HN 0.238 nan 8.150 nan 0.000 0.488 393 P HA -0.038 nan 4.420 nan 0.000 0.218 393 P C 0.143 177.219 177.300 -0.373 0.000 1.149 393 P CA 1.085 63.881 63.100 -0.506 0.000 0.817 393 P CB -0.079 31.403 31.700 -0.364 0.000 0.785 394 V N 1.307 121.062 119.914 -0.265 0.000 2.555 394 V HA 0.265 4.385 4.120 0.000 0.000 0.302 394 V C 0.496 176.441 176.094 -0.247 0.000 1.038 394 V CA -0.965 61.191 62.300 -0.239 0.000 0.887 394 V CB 1.526 33.241 31.823 -0.180 0.000 0.991 394 V HN -0.126 nan 8.190 nan 0.000 0.434 395 M N 3.978 123.425 119.600 -0.254 0.000 2.307 395 M HA 0.407 4.887 4.480 0.000 0.000 0.346 395 M C 0.342 176.485 176.300 -0.263 0.000 1.552 395 M CA 0.481 55.628 55.300 -0.256 0.000 1.116 395 M CB -0.202 32.277 32.600 -0.202 0.000 1.889 395 M HN 0.928 nan 8.290 nan 0.000 0.460 396 A N 3.915 126.554 122.820 -0.302 0.000 2.858 396 A HA 0.569 4.889 4.320 0.000 0.000 0.232 396 A C -0.141 177.224 177.584 -0.365 0.000 1.258 396 A CA -0.568 51.265 52.037 -0.340 0.000 0.909 396 A CB 0.550 19.389 19.000 -0.268 0.000 1.491 396 A HN 0.721 nan 8.150 nan 0.000 0.472 397 H N 0.858 119.811 119.070 -0.195 0.000 3.392 397 H HA 0.181 4.737 4.556 0.000 0.000 0.253 397 H C -0.253 174.916 175.328 -0.265 0.000 1.682 397 H CA 0.077 56.011 56.048 -0.189 0.000 1.535 397 H CB -0.999 28.682 29.762 -0.134 0.000 1.823 397 H HN 0.210 nan 8.280 nan 0.000 0.576 398 V N 3.024 122.764 119.914 -0.290 0.000 2.475 398 V HA -0.150 3.970 4.120 0.000 0.000 0.292 398 V C 1.093 177.021 176.094 -0.276 0.000 1.003 398 V CA 0.102 62.158 62.300 -0.407 0.000 1.120 398 V CB 0.201 31.581 31.823 -0.739 0.000 0.937 398 V HN 0.584 nan 8.190 nan 0.000 0.476 399 D N 8.382 128.626 120.400 -0.261 0.000 2.389 399 D HA 0.076 4.717 4.640 0.000 0.000 0.263 399 D C -1.479 174.719 176.300 -0.171 0.000 1.255 399 D CA -1.789 52.103 54.000 -0.180 0.000 0.914 399 D CB 1.571 42.270 40.800 -0.169 0.000 1.116 399 D HN 0.284 nan 8.370 nan 0.000 0.502 400 P HA -0.047 nan 4.420 nan 0.000 0.234 400 P C 0.622 177.860 177.300 -0.103 0.000 1.167 400 P CA 0.555 63.600 63.100 -0.092 0.000 0.763 400 P CB 0.385 32.080 31.700 -0.009 0.000 0.835 401 E N -0.579 119.578 120.200 -0.073 0.000 2.447 401 E HA 0.033 4.383 4.350 0.000 0.000 0.195 401 E C 0.457 177.036 176.600 -0.036 0.000 1.028 401 E CA 0.469 56.875 56.400 0.010 0.000 0.876 401 E CB 0.322 30.050 29.700 0.047 0.000 0.885 401 E HN 0.362 nan 8.360 nan 0.000 0.500 402 E N -0.028 120.068 120.200 -0.173 0.000 2.956 402 E HA 0.111 4.461 4.350 0.000 0.000 0.353 402 E C -2.345 174.175 176.600 -0.134 0.000 1.131 402 E CA -1.249 55.082 56.400 -0.116 0.000 0.851 402 E CB 1.020 30.778 29.700 0.096 0.000 1.500 402 E HN -0.171 nan 8.360 nan 0.000 0.384 403 P HA -0.133 nan 4.420 nan 0.000 0.216 403 P C -0.428 176.579 177.300 -0.488 0.000 1.150 403 P CA 1.322 64.122 63.100 -0.499 0.000 0.843 403 P CB 0.116 31.395 31.700 -0.702 0.000 0.787 404 W N -0.385 120.854 121.300 -0.102 0.000 2.570 404 W HA 0.460 5.120 4.660 0.000 0.000 0.337 404 W C 0.458 176.764 176.519 -0.354 0.000 1.067 404 W CA -0.664 56.578 57.345 -0.173 0.000 1.229 404 W CB 0.631 29.993 29.460 -0.164 0.000 1.355 404 W HN -0.295 nan 8.180 nan 0.000 0.555 405 S N 2.818 118.357 115.700 -0.268 0.000 2.541 405 S HA 0.359 4.829 4.470 0.000 0.000 0.283 405 S C -1.480 173.024 174.600 -0.160 0.000 1.196 405 S CA -1.361 56.518 58.200 -0.534 0.000 1.062 405 S CB 1.650 64.503 63.200 -0.579 0.000 1.009 405 S HN 0.264 nan 8.310 nan 0.000 0.502 406 P HA -0.228 nan 4.420 nan 0.000 0.222 406 P C 1.717 179.027 177.300 0.017 0.000 1.155 406 P CA 1.415 64.499 63.100 -0.027 0.000 0.890 406 P CB -0.452 31.238 31.700 -0.016 0.000 0.790 407 c N -0.626 117.978 118.600 0.007 0.000 2.413 407 c HA -0.142 4.428 4.570 0.000 0.000 0.277 407 c C 2.966 177.099 174.090 0.072 0.000 1.228 407 c CA 1.949 58.312 56.329 0.057 0.000 1.731 407 c CB -1.630 40.861 42.510 -0.031 0.000 2.042 407 c HN 0.248 nan 8.230 nan 0.000 0.468 408 S N 1.214 116.908 115.700 -0.011 0.000 2.370 408 S HA -0.137 4.333 4.470 0.000 0.000 0.226 408 S C 2.181 176.783 174.600 0.005 0.000 1.033 408 S CA 1.573 59.770 58.200 -0.005 0.000 1.011 408 S CB -0.723 62.527 63.200 0.083 0.000 0.852 408 S HN 0.862 nan 8.310 nan 0.000 0.457 409 A N 1.543 124.361 122.820 -0.004 0.000 1.930 409 A HA -0.029 4.291 4.320 0.000 0.000 0.217 409 A C 2.148 179.745 177.584 0.021 0.000 1.175 409 A CA 1.606 53.620 52.037 -0.038 0.000 0.627 409 A CB -0.448 18.537 19.000 -0.024 0.000 0.815 409 A HN 0.328 nan 8.150 nan 0.000 0.443 410 R N -1.542 119.010 120.500 0.088 0.000 2.115 410 R HA 0.065 4.405 4.340 0.000 0.000 0.226 410 R C 1.448 177.821 176.300 0.121 0.000 1.100 410 R CA 1.151 57.310 56.100 0.098 0.000 0.980 410 R CB -0.620 29.746 30.300 0.110 0.000 0.875 410 R HN 0.457 nan 8.270 nan 0.000 0.445 411 F N -0.360 119.577 119.950 -0.022 0.000 2.206 411 F HA 0.046 4.573 4.527 0.000 0.000 0.298 411 F C 2.057 177.864 175.800 0.012 0.000 1.090 411 F CA 0.834 58.826 58.000 -0.013 0.000 1.323 411 F CB -0.245 38.725 39.000 -0.048 0.000 1.028 411 F HN 0.012 nan 8.300 nan 0.000 0.492 412 I N -0.796 119.862 120.570 0.147 0.000 2.286 412 I HA -0.259 3.911 4.170 0.000 0.000 0.245 412 I C 2.130 178.346 176.117 0.164 0.000 1.104 412 I CA 1.326 62.695 61.300 0.114 0.000 1.397 412 I CB -0.354 37.594 38.000 -0.088 0.000 1.072 412 I HN 0.075 nan 8.210 nan 0.000 0.417 413 T N 0.676 115.277 114.554 0.078 0.000 2.622 413 T HA -0.209 4.141 4.350 0.000 0.000 0.266 413 T C 1.374 176.137 174.700 0.105 0.000 1.047 413 T CA 1.823 63.963 62.100 0.067 0.000 1.159 413 T CB -0.495 68.386 68.868 0.023 0.000 0.863 413 T HN 0.368 nan 8.240 nan 0.000 0.422 414 D N 0.123 120.569 120.400 0.076 0.000 2.351 414 D HA 0.002 4.642 4.640 0.000 0.000 0.216 414 D C 1.487 177.899 176.300 0.186 0.000 0.968 414 D CA 0.409 54.450 54.000 0.068 0.000 0.899 414 D CB -0.349 40.427 40.800 -0.040 0.000 0.907 414 D HN 0.395 nan 8.370 nan 0.000 0.514 415 F N 0.578 120.564 119.950 0.060 0.000 2.118 415 F HA -0.020 4.507 4.527 0.000 0.000 0.293 415 F C 2.139 178.084 175.800 0.242 0.000 1.102 415 F CA 0.623 58.706 58.000 0.137 0.000 1.247 415 F CB 0.108 39.181 39.000 0.122 0.000 1.017 415 F HN -0.163 nan 8.300 nan 0.000 0.475 416 L N -0.111 121.272 121.223 0.266 0.000 2.056 416 L HA -0.217 4.123 4.340 0.000 0.000 0.207 416 L C 1.982 178.891 176.870 0.066 0.000 1.078 416 L CA 1.215 56.136 54.840 0.135 0.000 0.749 416 L CB -0.831 41.311 42.059 0.138 0.000 0.901 416 L HN 0.104 nan 8.230 nan 0.000 0.433 417 D N 0.182 120.625 120.400 0.072 0.000 2.123 417 D HA -0.172 4.469 4.640 0.000 0.000 0.196 417 D C 1.818 178.132 176.300 0.022 0.000 0.992 417 D CA 1.079 55.102 54.000 0.038 0.000 0.833 417 D CB -0.316 40.505 40.800 0.035 0.000 0.954 417 D HN 0.250 nan 8.370 nan 0.000 0.455 418 N N -0.070 118.666 118.700 0.060 0.000 2.571 418 N HA 0.001 4.741 4.740 0.000 0.000 0.189 418 N C 0.930 176.359 175.510 -0.134 0.000 1.154 418 N CA 0.976 54.048 53.050 0.036 0.000 0.907 418 N CB 0.656 39.265 38.487 0.203 0.000 0.977 418 N HN 0.237 nan 8.380 nan 0.000 0.449 419 G N 0.460 109.194 108.800 -0.111 0.000 2.203 419 G HA2 -0.280 3.680 3.960 0.000 0.000 0.231 419 G HA3 -0.280 3.680 3.960 0.000 0.000 0.231 419 G C 0.145 174.877 174.900 -0.281 0.000 1.058 419 G CA -0.238 44.761 45.100 -0.168 0.000 0.781 419 G HN 0.407 nan 8.290 nan 0.000 0.496 420 Y N -0.215 119.874 120.300 -0.352 0.000 2.466 420 Y HA 0.364 4.914 4.550 0.000 0.000 0.272 420 Y C 2.285 177.922 175.900 -0.437 0.000 1.169 420 Y CA 0.892 58.641 58.100 -0.586 0.000 1.285 420 Y CB 0.997 38.495 38.460 -1.603 0.000 1.078 420 Y HN 0.386 nan 8.280 nan 0.000 0.523 421 G N -1.517 107.213 108.800 -0.117 0.000 4.098 421 G HA2 0.030 3.990 3.960 0.000 0.000 0.300 421 G HA3 0.030 3.990 3.960 0.000 0.000 0.300 421 G C 0.611 175.461 174.900 -0.084 0.000 1.187 421 G CA -0.206 44.859 45.100 -0.059 0.000 0.964 421 G HN 0.581 nan 8.290 nan 0.000 0.559 422 H N -1.659 117.387 119.070 -0.040 0.000 2.460 422 H HA -0.182 4.374 4.556 0.000 0.000 0.297 422 H C 2.158 177.485 175.328 -0.002 0.000 1.103 422 H CA 1.520 57.545 56.048 -0.037 0.000 1.292 422 H CB -0.713 29.001 29.762 -0.080 0.000 1.376 422 H HN 0.345 nan 8.280 nan 0.000 0.531 423 c N -0.674 117.702 118.600 -0.374 0.000 2.697 423 c HA 0.389 4.959 4.570 0.000 0.000 0.267 423 c C 1.155 175.236 174.090 -0.015 0.000 1.278 423 c CA -0.714 55.517 56.329 -0.162 0.000 1.708 423 c CB -1.195 41.156 42.510 -0.265 0.000 1.860 423 c HN 0.424 nan 8.230 nan 0.000 0.589 424 L N 0.916 122.151 121.223 0.020 0.000 2.728 424 L HA 0.394 4.735 4.340 0.000 0.000 0.235 424 L C 1.557 178.545 176.870 0.197 0.000 1.197 424 L CA 0.719 55.632 54.840 0.122 0.000 0.992 424 L CB -0.561 41.579 42.059 0.135 0.000 1.263 424 L HN 0.409 nan 8.230 nan 0.000 0.484 425 L N -0.900 120.422 121.223 0.164 0.000 2.470 425 L HA 0.140 4.480 4.340 0.000 0.000 0.219 425 L C 0.363 177.353 176.870 0.199 0.000 1.071 425 L CA -0.103 54.854 54.840 0.195 0.000 0.850 425 L CB 0.081 42.210 42.059 0.118 0.000 1.040 425 L HN 0.308 nan 8.230 nan 0.000 0.475 426 D N 1.549 122.013 120.400 0.106 0.000 2.351 426 D HA 0.061 4.701 4.640 0.000 0.000 0.251 426 D C -0.244 175.980 176.300 -0.127 0.000 1.137 426 D CA -0.231 53.770 54.000 0.002 0.000 0.879 426 D CB 1.009 41.802 40.800 -0.012 0.000 1.181 426 D HN -0.073 nan 8.370 nan 0.000 0.448 427 K N 2.732 122.920 120.400 -0.354 0.000 2.448 427 K HA 0.146 4.466 4.320 0.000 0.000 0.278 427 K C -1.856 174.550 176.600 -0.324 0.000 1.009 427 K CA -0.973 54.901 56.287 -0.688 0.000 0.995 427 K CB 0.295 32.422 32.500 -0.621 0.000 0.917 427 K HN 0.438 nan 8.250 nan 0.000 0.481 428 P HA -0.031 nan 4.420 nan 0.000 0.269 428 P C -0.021 177.229 177.300 -0.083 0.000 1.215 428 P CA -0.065 62.977 63.100 -0.097 0.000 0.780 428 P CB 0.826 32.505 31.700 -0.035 0.000 0.898 429 E N 1.351 121.530 120.200 -0.034 0.000 2.015 429 E HA -0.036 4.315 4.350 0.000 0.000 0.191 429 E C 0.605 177.196 176.600 -0.015 0.000 0.991 429 E CA 1.432 57.817 56.400 -0.025 0.000 0.802 429 E CB -0.225 29.472 29.700 -0.004 0.000 0.759 429 E HN 0.611 nan 8.360 nan 0.000 0.447 430 A N 2.124 124.945 122.820 0.002 0.000 3.158 430 A HA 0.320 4.640 4.320 0.000 0.000 0.302 430 A C -2.487 175.110 177.584 0.022 0.000 1.162 430 A CA -1.037 51.008 52.037 0.013 0.000 0.824 430 A CB 0.254 19.265 19.000 0.019 0.000 1.322 430 A HN -0.029 nan 8.150 nan 0.000 0.510 431 P HA 0.340 nan 4.420 nan 0.000 0.272 431 P C -0.083 177.227 177.300 0.017 0.000 1.223 431 P CA -0.185 62.931 63.100 0.027 0.000 0.784 431 P CB 0.750 32.476 31.700 0.042 0.000 0.923 432 L N 2.441 123.650 121.223 -0.022 0.000 2.490 432 L HA 0.047 4.387 4.340 0.000 0.000 0.274 432 L C 1.160 177.972 176.870 -0.097 0.000 1.201 432 L CA -0.451 54.319 54.840 -0.117 0.000 0.869 432 L CB -0.449 41.510 42.059 -0.166 0.000 1.123 432 L HN 0.592 nan 8.230 nan 0.000 0.484 433 H N 2.104 121.186 119.070 0.019 0.000 2.929 433 H HA 0.336 4.892 4.556 0.000 0.000 0.317 433 H C -0.704 174.633 175.328 0.014 0.000 1.031 433 H CA -0.583 55.476 56.048 0.017 0.000 1.466 433 H CB 0.126 29.895 29.762 0.011 0.000 1.482 433 H HN 0.363 nan 8.280 nan 0.000 0.561 434 L N 5.271 126.563 121.223 0.114 0.000 2.307 434 L HA 0.352 4.692 4.340 0.000 0.000 0.282 434 L C -1.893 175.029 176.870 0.086 0.000 1.051 434 L CA -2.347 52.535 54.840 0.071 0.000 0.804 434 L CB 1.202 43.290 42.059 0.048 0.000 1.197 434 L HN 0.583 nan 8.230 nan 0.000 0.431 435 P HA -0.065 nan 4.420 nan 0.000 0.262 435 P C 0.621 177.924 177.300 0.005 0.000 1.182 435 P CA -0.066 63.060 63.100 0.044 0.000 0.761 435 P CB 0.596 32.320 31.700 0.039 0.000 0.795 436 V N 0.429 120.329 119.914 -0.024 0.000 3.590 436 V HA 0.049 4.169 4.120 0.000 0.000 0.265 436 V C 0.792 176.784 176.094 -0.170 0.000 1.239 436 V CA 0.581 62.835 62.300 -0.076 0.000 1.117 436 V CB -1.242 30.543 31.823 -0.064 0.000 0.818 436 V HN 0.563 nan 8.190 nan 0.000 0.451 437 T N -0.896 113.581 114.554 -0.128 0.000 2.910 437 T HA 0.526 4.876 4.350 0.000 0.000 0.293 437 T C -0.267 174.365 174.700 -0.114 0.000 1.015 437 T CA -0.467 61.537 62.100 -0.160 0.000 1.094 437 T CB 0.551 69.391 68.868 -0.046 0.000 0.968 437 T HN 0.191 nan 8.240 nan 0.000 0.521 438 F N 3.187 123.160 119.950 0.037 0.000 2.602 438 F HA 0.165 4.693 4.527 0.000 0.000 0.367 438 F C -0.586 175.246 175.800 0.054 0.000 1.126 438 F CA -1.846 56.180 58.000 0.043 0.000 1.321 438 F CB 0.428 39.456 39.000 0.047 0.000 1.094 438 F HN 0.493 nan 8.300 nan 0.000 0.594 439 P HA -0.108 nan 4.420 nan 0.000 0.222 439 P C 1.506 178.943 177.300 0.228 0.000 1.147 439 P CA 1.426 64.650 63.100 0.207 0.000 0.790 439 P CB -0.074 31.690 31.700 0.107 0.000 0.780 440 G N 0.474 109.390 108.800 0.194 0.000 2.443 440 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 440 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 440 G C 1.650 176.628 174.900 0.129 0.000 1.131 440 G CA 0.448 45.637 45.100 0.148 0.000 0.775 440 G HN 0.280 nan 8.290 nan 0.000 0.547 441 K N -0.017 120.471 120.400 0.146 0.000 2.243 441 K HA 0.037 4.357 4.320 0.000 0.000 0.201 441 K C 1.708 178.323 176.600 0.025 0.000 1.051 441 K CA 0.915 57.259 56.287 0.095 0.000 0.970 441 K CB 0.182 32.758 32.500 0.126 0.000 0.755 441 K HN 0.106 nan 8.250 nan 0.000 0.465 442 D N -0.663 119.746 120.400 0.016 0.000 2.162 442 D HA -0.041 4.600 4.640 0.000 0.000 0.205 442 D C -0.224 175.823 176.300 -0.423 0.000 0.964 442 D CA 1.102 54.986 54.000 -0.193 0.000 0.847 442 D CB 0.256 40.964 40.800 -0.154 0.000 0.988 442 D HN 0.075 nan 8.370 nan 0.000 0.480 443 Y N 1.336 121.658 120.300 0.037 0.000 2.326 443 Y HA 0.238 4.788 4.550 0.000 0.000 0.331 443 Y C 0.105 176.006 175.900 0.001 0.000 0.962 443 Y CA -1.552 56.567 58.100 0.033 0.000 1.167 443 Y CB 1.164 39.657 38.460 0.055 0.000 1.148 443 Y HN -0.193 nan 8.280 nan 0.000 0.463 444 D N 1.132 121.581 120.400 0.082 0.000 2.451 444 D HA 0.310 4.950 4.640 0.000 0.000 0.259 444 D C 1.255 177.504 176.300 -0.086 0.000 1.201 444 D CA -0.269 53.727 54.000 -0.008 0.000 1.028 444 D CB 0.796 41.581 40.800 -0.026 0.000 1.095 444 D HN 0.521 nan 8.370 nan 0.000 0.539 445 A N 0.309 122.966 122.820 -0.270 0.000 1.958 445 A HA -0.269 4.051 4.320 0.000 0.000 0.221 445 A C 1.681 179.094 177.584 -0.283 0.000 1.178 445 A CA 2.093 53.796 52.037 -0.557 0.000 0.642 445 A CB -0.751 17.520 19.000 -1.215 0.000 0.816 445 A HN 0.644 nan 8.150 nan 0.000 0.453 446 D N -0.706 119.627 120.400 -0.111 0.000 2.084 446 D HA -0.123 4.517 4.640 0.000 0.000 0.196 446 D C 2.174 178.495 176.300 0.036 0.000 0.985 446 D CA 1.027 55.028 54.000 0.002 0.000 0.826 446 D CB -0.342 40.471 40.800 0.021 0.000 0.978 446 D HN 0.278 nan 8.370 nan 0.000 0.456 447 R N 0.952 121.488 120.500 0.060 0.000 2.091 447 R HA -0.104 4.236 4.340 0.000 0.000 0.238 447 R C 2.299 178.683 176.300 0.139 0.000 1.136 447 R CA 0.843 57.027 56.100 0.139 0.000 0.959 447 R CB -0.693 29.753 30.300 0.245 0.000 0.856 447 R HN 0.468 nan 8.270 nan 0.000 0.437 448 Q N -0.348 119.501 119.800 0.082 0.000 2.096 448 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 448 Q C 2.373 178.409 176.000 0.061 0.000 0.982 448 Q CA 1.590 57.418 55.803 0.042 0.000 0.850 448 Q CB -0.231 28.485 28.738 -0.037 0.000 0.901 448 Q HN 0.327 nan 8.270 nan 0.000 0.422 449 c N 0.569 119.216 118.600 0.077 0.000 2.440 449 c HA -0.116 4.454 4.570 0.000 0.000 0.278 449 c C 2.505 176.727 174.090 0.219 0.000 1.295 449 c CA 0.713 57.151 56.329 0.182 0.000 1.738 449 c CB -0.651 41.959 42.510 0.166 0.000 1.987 449 c HN 0.532 nan 8.230 nan 0.000 0.492 450 Q N -0.252 119.641 119.800 0.155 0.000 2.172 450 Q HA -0.086 4.255 4.340 0.000 0.000 0.200 450 Q C 1.876 178.005 176.000 0.214 0.000 0.964 450 Q CA 0.932 56.827 55.803 0.153 0.000 0.855 450 Q CB -0.146 28.640 28.738 0.079 0.000 0.918 450 Q HN 0.469 nan 8.270 nan 0.000 0.444 451 L N -0.234 121.090 121.223 0.169 0.000 2.291 451 L HA -0.057 4.283 4.340 0.000 0.000 0.214 451 L C 1.867 178.727 176.870 -0.017 0.000 1.120 451 L CA 1.629 56.549 54.840 0.135 0.000 0.799 451 L CB -0.475 41.660 42.059 0.127 0.000 0.925 451 L HN 0.155 nan 8.230 nan 0.000 0.446 452 T N -2.512 112.010 114.554 -0.053 0.000 3.039 452 T HA 0.099 4.450 4.350 0.000 0.000 0.250 452 T C 1.233 175.610 174.700 -0.538 0.000 1.052 452 T CA 0.649 62.547 62.100 -0.337 0.000 1.125 452 T CB 0.043 68.667 68.868 -0.406 0.000 0.908 452 T HN 0.104 nan 8.240 nan 0.000 0.473 453 F N 0.512 120.498 119.950 0.060 0.000 2.831 453 F HA 0.501 5.028 4.527 0.000 0.000 0.334 453 F C 1.337 177.198 175.800 0.100 0.000 1.071 453 F CA 0.040 58.078 58.000 0.063 0.000 1.172 453 F CB 1.227 40.256 39.000 0.048 0.000 1.054 453 F HN 0.332 nan 8.300 nan 0.000 0.572 454 G N 0.773 109.748 108.800 0.292 0.000 2.462 454 G HA2 -0.103 3.857 3.960 0.000 0.000 0.685 454 G HA3 -0.103 3.857 3.960 0.000 0.000 0.685 454 G C -2.512 172.423 174.900 0.059 0.000 1.295 454 G CA -0.780 44.440 45.100 0.201 0.000 0.941 454 G HN -0.164 nan 8.290 nan 0.000 0.554 455 P HA 0.080 nan 4.420 nan 0.000 0.219 455 P C 0.993 178.271 177.300 -0.037 0.000 1.150 455 P CA 1.566 64.605 63.100 -0.103 0.000 0.814 455 P CB 0.099 31.700 31.700 -0.166 0.000 0.787 456 D N -1.359 119.034 120.400 -0.012 0.000 2.323 456 D HA 0.004 4.644 4.640 0.000 0.000 0.209 456 D C 0.766 177.072 176.300 0.010 0.000 0.973 456 D CA 0.671 54.665 54.000 -0.011 0.000 0.874 456 D CB -0.455 40.333 40.800 -0.021 0.000 0.930 456 D HN 0.052 nan 8.370 nan 0.000 0.521 457 S N 0.481 116.209 115.700 0.047 0.000 2.564 457 S HA 0.264 4.735 4.470 0.000 0.000 0.278 457 S C 0.151 174.786 174.600 0.059 0.000 1.333 457 S CA -0.304 57.933 58.200 0.063 0.000 1.048 457 S CB 0.556 63.838 63.200 0.137 0.000 0.900 457 S HN -0.052 nan 8.310 nan 0.000 0.505 458 R N 1.858 122.388 120.500 0.049 0.000 2.867 458 R HA 0.284 4.624 4.340 0.000 0.000 0.268 458 R C -0.441 175.913 176.300 0.091 0.000 1.014 458 R CA -0.731 55.404 56.100 0.059 0.000 0.946 458 R CB 0.790 31.108 30.300 0.030 0.000 1.208 458 R HN 0.871 nan 8.270 nan 0.000 0.477 459 H N 0.565 119.623 119.070 -0.021 0.000 2.732 459 H HA 0.115 4.671 4.556 0.000 0.000 0.351 459 H C -0.646 174.680 175.328 -0.004 0.000 1.090 459 H CA 0.005 56.030 56.048 -0.040 0.000 1.431 459 H CB 0.772 30.456 29.762 -0.129 0.000 1.447 459 H HN 0.400 nan 8.280 nan 0.000 0.582 460 c N 8.739 127.130 118.600 -0.348 0.000 2.135 460 c HA 0.171 4.741 4.570 0.000 0.000 0.345 460 c C -1.218 172.455 174.090 -0.695 0.000 1.067 460 c CA -1.303 54.806 56.329 -0.367 0.000 1.517 460 c CB -0.276 42.177 42.510 -0.095 0.000 1.923 460 c HN 0.747 nan 8.230 nan 0.000 0.466 461 P HA -0.142 nan 4.420 nan 0.000 0.222 461 P C 1.843 179.145 177.300 0.003 0.000 1.153 461 P CA 1.052 63.952 63.100 -0.334 0.000 0.798 461 P CB -0.005 31.652 31.700 -0.072 0.000 0.796 462 Q N -0.301 119.454 119.800 -0.075 0.000 2.297 462 Q HA -0.118 4.223 4.340 0.000 0.000 0.208 462 Q C 0.538 176.512 176.000 -0.043 0.000 0.981 462 Q CA 0.973 56.748 55.803 -0.047 0.000 0.876 462 Q CB -1.135 27.552 28.738 -0.085 0.000 0.921 462 Q HN 0.227 nan 8.270 nan 0.000 0.446 463 L N 4.268 125.459 121.223 -0.053 0.000 2.565 463 L HA 0.214 4.554 4.340 0.000 0.000 0.275 463 L C -2.130 174.746 176.870 0.011 0.000 1.137 463 L CA -0.736 54.046 54.840 -0.097 0.000 0.915 463 L CB -0.382 41.544 42.059 -0.222 0.000 1.232 463 L HN 0.121 nan 8.230 nan 0.000 0.473 464 P HA 0.481 nan 4.420 nan 0.000 0.290 464 P C -2.403 174.888 177.300 -0.015 0.000 1.275 464 P CA -1.432 61.656 63.100 -0.020 0.000 0.841 464 P CB 0.407 32.091 31.700 -0.027 0.000 1.042 465 P HA 0.476 nan 4.420 nan 0.000 0.282 465 P C -2.708 174.508 177.300 -0.141 0.000 1.259 465 P CA -1.931 61.127 63.100 -0.070 0.000 0.826 465 P CB -0.702 30.952 31.700 -0.076 0.000 1.064 466 P HA 0.043 nan 4.420 nan 0.000 0.270 466 P C 0.129 176.951 177.300 -0.797 0.000 1.223 466 P CA -0.130 62.656 63.100 -0.522 0.000 0.785 466 P CB 0.049 31.525 31.700 -0.375 0.000 0.923 467 c N -0.719 116.838 118.600 -1.738 0.000 5.812 467 c HA -0.223 4.347 4.570 0.000 0.000 0.308 467 c C 2.336 175.996 174.090 -0.718 0.000 2.271 467 c CA 1.054 56.560 56.329 -1.373 0.000 2.025 467 c CB -2.543 39.624 42.510 -0.572 0.000 3.036 467 c HN 0.738 nan 8.230 nan 0.000 0.372 468 A N 0.235 122.788 122.820 -0.444 0.000 1.873 468 A HA 0.454 4.774 4.320 0.000 0.000 0.215 468 A C 0.992 178.593 177.584 0.028 0.000 1.186 468 A CA 2.290 54.238 52.037 -0.147 0.000 0.616 468 A CB -0.293 18.658 19.000 -0.081 0.000 0.823 468 A HN 2.104 nan 8.150 nan 0.000 0.442 469 A N -1.322 121.574 122.820 0.127 0.000 2.398 469 A HA 0.591 4.911 4.320 0.000 0.000 0.301 469 A C -0.988 176.857 177.584 0.434 0.000 1.041 469 A CA -0.508 51.648 52.037 0.199 0.000 0.711 469 A CB 0.914 19.977 19.000 0.106 0.000 1.240 469 A HN 0.726 nan 8.150 nan 0.000 0.420 470 L N 2.786 124.214 121.223 0.341 0.000 2.312 470 L HA 0.590 4.930 4.340 0.000 0.000 0.287 470 L C -1.188 175.765 176.870 0.139 0.000 1.091 470 L CA -0.075 55.000 54.840 0.392 0.000 0.846 470 L CB -0.439 41.748 42.059 0.215 0.000 1.219 470 L HN 0.642 nan 8.230 nan 0.000 0.439 471 W N 4.444 125.903 121.300 0.265 0.000 2.376 471 W HA 0.601 5.261 4.660 0.000 0.000 0.322 471 W C -0.266 176.308 176.519 0.092 0.000 1.160 471 W CA -0.269 57.146 57.345 0.116 0.000 1.218 471 W CB 1.259 30.759 29.460 0.068 0.000 1.205 471 W HN 0.423 nan 8.180 nan 0.000 0.559 472 c N 1.709 120.414 118.600 0.176 0.000 2.797 472 c HA 0.549 5.119 4.570 0.000 0.000 0.306 472 c C 0.485 174.533 174.090 -0.070 0.000 1.207 472 c CA -1.027 55.328 56.329 0.043 0.000 1.507 472 c CB 1.243 43.762 42.510 0.015 0.000 2.028 472 c HN 0.682 nan 8.230 nan 0.000 0.475 473 S N 1.252 116.934 115.700 -0.030 0.000 2.573 473 S HA 0.631 5.101 4.470 0.000 0.000 0.277 473 S C 0.110 174.668 174.600 -0.070 0.000 1.346 473 S CA 0.799 58.978 58.200 -0.036 0.000 1.034 473 S CB 0.390 63.585 63.200 -0.010 0.000 0.879 473 S HN 1.657 nan 8.310 nan 0.000 0.528 474 G N 1.608 110.393 108.800 -0.024 0.000 2.451 474 G HA2 0.470 4.430 3.960 0.000 0.000 0.292 474 G HA3 0.470 4.430 3.960 0.000 0.000 0.292 474 G C -1.573 173.389 174.900 0.104 0.000 1.427 474 G CA -0.559 44.552 45.100 0.019 0.000 0.792 474 G HN 1.265 nan 8.290 nan 0.000 0.498 475 H N 0.015 119.055 119.070 -0.051 0.000 2.856 475 H HA 0.681 5.237 4.556 0.000 0.000 0.355 475 H C -0.922 174.352 175.328 -0.091 0.000 1.079 475 H CA -0.859 55.150 56.048 -0.066 0.000 1.240 475 H CB 1.701 31.425 29.762 -0.064 0.000 1.701 475 H HN 0.542 nan 8.280 nan 0.000 0.527 476 L N 2.773 123.798 121.223 -0.331 0.000 2.453 476 L HA 0.329 4.670 4.340 0.000 0.000 0.190 476 L C 0.727 177.342 176.870 -0.425 0.000 1.093 476 L CA 0.793 55.420 54.840 -0.356 0.000 0.834 476 L CB 0.113 42.077 42.059 -0.158 0.000 1.090 476 L HN 0.711 nan 8.230 nan 0.000 0.489 477 N N -0.818 117.524 118.700 -0.597 0.000 2.377 477 N HA 0.257 4.997 4.740 0.000 0.000 0.259 477 N C 0.317 175.614 175.510 -0.355 0.000 1.332 477 N CA 0.765 53.559 53.050 -0.425 0.000 0.877 477 N CB 1.234 39.560 38.487 -0.268 0.000 1.299 477 N HN 0.419 nan 8.380 nan 0.000 0.501 478 G N 1.649 110.272 108.800 -0.295 0.000 2.134 478 G HA2 -0.207 3.753 3.960 0.000 0.000 0.209 478 G HA3 -0.207 3.753 3.960 0.000 0.000 0.209 478 G C -0.486 174.389 174.900 -0.042 0.000 0.993 478 G CA 0.227 45.276 45.100 -0.086 0.000 0.669 478 G HN 0.654 nan 8.290 nan 0.000 0.519 479 H N -1.704 117.390 119.070 0.040 0.000 2.806 479 H HA 0.855 5.411 4.556 0.000 0.000 0.367 479 H C 0.107 175.455 175.328 0.034 0.000 1.136 479 H CA -0.584 55.480 56.048 0.027 0.000 1.178 479 H CB 0.999 30.767 29.762 0.009 0.000 1.718 479 H HN 0.746 nan 8.280 nan 0.000 0.540 480 A N 4.010 126.935 122.820 0.175 0.000 2.407 480 A HA 0.526 4.846 4.320 0.000 0.000 0.248 480 A C 0.323 177.978 177.584 0.118 0.000 1.082 480 A CA -0.282 51.822 52.037 0.112 0.000 0.785 480 A CB -0.189 18.846 19.000 0.059 0.000 1.020 480 A HN 0.925 nan 8.150 nan 0.000 0.489 481 M N 1.148 120.796 119.600 0.079 0.000 2.572 481 M HA 0.675 5.155 4.480 0.000 0.000 0.299 481 M C -1.591 174.730 176.300 0.035 0.000 1.205 481 M CA -0.506 54.833 55.300 0.065 0.000 0.876 481 M CB 1.931 34.570 32.600 0.066 0.000 1.728 481 M HN 0.437 nan 8.290 nan 0.000 0.458 482 c N 2.643 121.279 118.600 0.061 0.000 2.351 482 c HA 0.724 5.295 4.570 0.000 0.000 0.326 482 c C -0.438 173.807 174.090 0.257 0.000 1.272 482 c CA -0.330 56.075 56.329 0.127 0.000 1.650 482 c CB 1.519 44.092 42.510 0.104 0.000 2.257 482 c HN 0.926 nan 8.230 nan 0.000 0.505 483 Q N 1.388 121.257 119.800 0.115 0.000 2.451 483 Q HA 0.838 5.178 4.340 0.000 0.000 0.281 483 Q C -1.149 174.709 176.000 -0.237 0.000 1.099 483 Q CA -0.446 55.321 55.803 -0.060 0.000 0.806 483 Q CB 2.271 30.823 28.738 -0.310 0.000 1.419 483 Q HN 0.567 nan 8.270 nan 0.000 0.427 484 T N -0.353 113.979 114.554 -0.369 0.000 2.932 484 T HA 0.324 4.674 4.350 0.000 0.000 0.318 484 T C -0.224 174.364 174.700 -0.186 0.000 1.265 484 T CA -0.612 61.209 62.100 -0.464 0.000 1.036 484 T CB 1.490 69.485 68.868 -1.455 0.000 1.209 484 T HN 0.607 nan 8.240 nan 0.000 0.484 485 K N 1.526 121.918 120.400 -0.013 0.000 2.365 485 K HA 0.082 4.402 4.320 0.000 0.000 0.197 485 K C 0.489 177.109 176.600 0.034 0.000 1.042 485 K CA 0.629 56.922 56.287 0.010 0.000 0.987 485 K CB -0.142 32.328 32.500 -0.050 0.000 0.779 485 K HN 0.828 nan 8.250 nan 0.000 0.484 486 H N -1.066 117.917 119.070 -0.144 0.000 3.434 486 H HA -0.103 4.453 4.556 0.000 0.000 0.191 486 H C -0.434 174.865 175.328 -0.047 0.000 1.037 486 H CA 0.546 56.514 56.048 -0.134 0.000 1.187 486 H CB -1.630 28.048 29.762 -0.140 0.000 1.080 486 H HN 0.040 nan 8.280 nan 0.000 0.338 487 S N 3.160 118.891 115.700 0.052 0.000 2.572 487 S HA 0.190 4.661 4.470 0.000 0.000 0.279 487 S C -1.567 173.133 174.600 0.166 0.000 1.341 487 S CA -0.731 57.526 58.200 0.095 0.000 1.043 487 S CB 1.477 64.727 63.200 0.082 0.000 0.887 487 S HN 0.200 nan 8.310 nan 0.000 0.516 488 P HA 0.155 nan 4.420 nan 0.000 0.274 488 P C -0.567 176.926 177.300 0.321 0.000 1.256 488 P CA -0.634 62.596 63.100 0.218 0.000 0.795 488 P CB 0.350 32.136 31.700 0.143 0.000 1.038 489 W N -0.043 121.285 121.300 0.047 0.000 2.148 489 W HA 0.320 4.980 4.660 0.000 0.000 0.347 489 W C 0.824 177.350 176.519 0.012 0.000 1.288 489 W CA -0.593 56.763 57.345 0.019 0.000 1.252 489 W CB -1.210 28.251 29.460 0.002 0.000 1.156 489 W HN 0.372 nan 8.180 nan 0.000 0.580 490 A N 2.720 125.672 122.820 0.220 0.000 2.531 490 A HA 0.024 4.344 4.320 0.000 0.000 0.236 490 A C 0.194 177.845 177.584 0.112 0.000 1.062 490 A CA -0.236 51.878 52.037 0.128 0.000 0.760 490 A CB -0.153 18.904 19.000 0.095 0.000 0.995 490 A HN 0.526 nan 8.150 nan 0.000 0.501 491 D N 0.965 121.400 120.400 0.059 0.000 2.458 491 D HA 0.377 5.017 4.640 0.000 0.000 0.243 491 D C 1.327 177.571 176.300 -0.094 0.000 1.146 491 D CA 1.938 55.908 54.000 -0.050 0.000 0.877 491 D CB 0.801 41.572 40.800 -0.048 0.000 1.176 491 D HN 1.074 nan 8.370 nan 0.000 0.461 492 G N 2.008 110.664 108.800 -0.241 0.000 2.232 492 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 492 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 492 G C 0.521 175.434 174.900 0.022 0.000 0.996 492 G CA 0.143 45.150 45.100 -0.155 0.000 0.626 492 G HN 0.577 nan 8.290 nan 0.000 0.509 493 T N 4.550 119.147 114.554 0.073 0.000 2.867 493 T HA 0.452 4.802 4.350 0.000 0.000 0.297 493 T C -1.989 172.796 174.700 0.142 0.000 0.989 493 T CA -0.063 62.113 62.100 0.126 0.000 1.159 493 T CB 1.513 70.505 68.868 0.207 0.000 0.928 493 T HN 0.295 nan 8.240 nan 0.000 0.538 494 P HA 0.120 nan 4.420 nan 0.000 0.267 494 P C 0.551 177.976 177.300 0.209 0.000 1.209 494 P CA -0.344 62.828 63.100 0.121 0.000 0.763 494 P CB 0.248 32.000 31.700 0.086 0.000 0.816 495 c N 1.784 120.501 118.600 0.194 0.000 3.491 495 c HA 0.748 5.318 4.570 0.000 0.000 0.298 495 c C 0.856 175.035 174.090 0.148 0.000 1.424 495 c CA 0.104 56.583 56.329 0.251 0.000 1.772 495 c CB -0.351 42.238 42.510 0.132 0.000 2.447 495 c HN 0.653 nan 8.230 nan 0.000 0.670 496 G N 0.608 109.470 108.800 0.105 0.000 2.335 496 G HA2 0.432 4.392 3.960 0.000 0.000 0.291 496 G HA3 0.432 4.392 3.960 0.000 0.000 0.291 496 G C -2.626 172.306 174.900 0.053 0.000 1.261 496 G CA -0.042 45.101 45.100 0.073 0.000 0.871 496 G HN -0.117 nan 8.290 nan 0.000 0.491 497 P HA 0.074 nan 4.420 nan 0.000 0.210 497 P C 1.172 178.491 177.300 0.032 0.000 1.185 497 P CA 2.812 65.932 63.100 0.033 0.000 0.924 497 P CB 0.171 31.887 31.700 0.025 0.000 0.786 498 A N -1.424 121.412 122.820 0.027 0.000 2.749 498 A HA 0.243 4.563 4.320 0.000 0.000 0.299 498 A C 0.007 177.605 177.584 0.024 0.000 1.105 498 A CA -0.204 51.849 52.037 0.027 0.000 0.987 498 A CB -0.496 18.518 19.000 0.024 0.000 1.180 498 A HN 0.180 nan 8.150 nan 0.000 0.528 499 Q N -0.023 119.793 119.800 0.026 0.000 2.309 499 Q HA 0.773 5.113 4.340 0.000 0.000 0.264 499 Q C -0.409 175.605 176.000 0.024 0.000 1.008 499 Q CA -0.443 55.370 55.803 0.017 0.000 0.853 499 Q CB 2.274 31.021 28.738 0.014 0.000 1.314 499 Q HN 0.509 nan 8.270 nan 0.000 0.448 500 A N 0.809 123.630 122.820 0.000 0.000 2.566 500 A HA 0.630 4.950 4.320 0.000 0.000 0.292 500 A C -1.054 176.505 177.584 -0.042 0.000 1.112 500 A CA -0.669 51.367 52.037 -0.003 0.000 0.707 500 A CB 1.145 20.129 19.000 -0.027 0.000 1.302 500 A HN 0.850 nan 8.150 nan 0.000 0.409 501 c N 1.644 120.230 118.600 -0.023 0.000 2.514 501 c HA 0.612 5.182 4.570 0.000 0.000 0.392 501 c C -0.006 174.015 174.090 -0.116 0.000 1.294 501 c CA -0.223 56.076 56.329 -0.050 0.000 1.957 501 c CB -0.656 41.879 42.510 0.041 0.000 2.541 501 c HN 0.640 nan 8.230 nan 0.000 0.569 502 M N 3.156 122.689 119.600 -0.112 0.000 1.980 502 M HA 0.298 4.778 4.480 0.000 0.000 0.282 502 M C 0.664 176.923 176.300 -0.069 0.000 0.878 502 M CA -0.059 55.170 55.300 -0.119 0.000 0.900 502 M CB 0.444 32.968 32.600 -0.127 0.000 1.577 502 M HN 1.073 nan 8.290 nan 0.000 0.396 503 G N 1.403 110.180 108.800 -0.037 0.000 2.272 503 G HA2 -0.070 3.890 3.960 0.000 0.000 0.280 503 G HA3 -0.070 3.890 3.960 0.000 0.000 0.280 503 G C 0.882 175.754 174.900 -0.047 0.000 1.067 503 G CA 0.731 45.822 45.100 -0.015 0.000 0.902 503 G HN 1.460 nan 8.290 nan 0.000 0.500 504 G N -1.653 107.111 108.800 -0.059 0.000 2.225 504 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 504 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 504 G C 0.597 175.398 174.900 -0.165 0.000 0.988 504 G CA 1.034 46.065 45.100 -0.115 0.000 0.625 504 G HN 1.002 nan 8.290 nan 0.000 0.527 505 R N -0.720 119.700 120.500 -0.134 0.000 2.596 505 R HA 0.615 4.955 4.340 0.000 0.000 0.267 505 R C -0.300 175.915 176.300 -0.141 0.000 1.026 505 R CA -0.019 56.001 56.100 -0.134 0.000 1.087 505 R CB 1.500 31.741 30.300 -0.097 0.000 1.132 505 R HN 0.303 nan 8.270 nan 0.000 0.531 506 c N 3.839 122.361 118.600 -0.129 0.000 2.239 506 c HA 0.561 5.131 4.570 0.000 0.000 0.323 506 c C -0.359 173.692 174.090 -0.065 0.000 1.205 506 c CA -0.439 55.827 56.329 -0.105 0.000 1.584 506 c CB -1.380 41.061 42.510 -0.115 0.000 2.201 506 c HN 0.580 nan 8.230 nan 0.000 0.475 507 L N 0.000 121.190 121.223 -0.054 0.000 2.949 507 L HA 0.000 4.340 4.340 0.000 0.000 0.249 507 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 507 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 507 L HN 0.000 nan 8.230 nan 0.000 0.502