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 2gp7_1_C DATA FIRST_RESID 235 DATA SEQUENCE NKIVSHLLVA EPEKIYAMPD PTVPDSDIKA LTTLCDLADR ELVVIIGWAK DATA SEQUENCE HIPGFSTLSL ADQMSLLQSA WMEILILGVV YRSLSFEDEL VYADDYIMDE DATA SEQUENCE DQSKLAGLLD LNNAILQLVK KYKSMKLEKE EFVTLKAIAL ANSDSMHIED DATA SEQUENCE VEAVQKLQDV LHEALQDYEA GQHMEDPRRA GKMLMTLPLL RQTSTKAVQH DATA SEQUENCE FYNIKLEGKV PMHKLFLEML EAKV 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 235 N HA 0.000 nan 4.740 nan 0.000 0.220 235 N C 0.000 175.557 175.510 0.078 0.000 1.280 235 N CA 0.000 53.106 53.050 0.093 0.000 0.885 235 N CB 0.000 38.566 38.487 0.132 0.000 1.341 236 K N 2.171 122.612 120.400 0.069 0.000 2.097 236 K HA 0.123 4.443 4.320 -0.000 0.000 0.205 236 K C 1.576 178.243 176.600 0.112 0.000 1.050 236 K CA 1.105 57.443 56.287 0.085 0.000 0.938 236 K CB 0.258 32.808 32.500 0.084 0.000 0.718 236 K HN 0.532 nan 8.250 nan 0.000 0.442 237 I N 0.394 121.009 120.570 0.075 0.000 2.286 237 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 237 I C 2.156 178.306 176.117 0.054 0.000 1.104 237 I CA 0.795 62.129 61.300 0.056 0.000 1.397 237 I CB -0.162 37.844 38.000 0.009 0.000 1.072 237 I HN -0.086 nan 8.210 nan 0.000 0.417 238 V N 0.315 120.246 119.914 0.029 0.000 2.287 238 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 238 V C 2.566 178.661 176.094 0.002 0.000 1.053 238 V CA 2.261 64.549 62.300 -0.020 0.000 1.027 238 V CB -0.635 31.155 31.823 -0.056 0.000 0.646 238 V HN 0.385 nan 8.190 nan 0.000 0.447 239 S N -1.368 114.352 115.700 0.033 0.000 2.359 239 S HA -0.292 4.178 4.470 -0.000 0.000 0.224 239 S C 1.898 176.502 174.600 0.007 0.000 1.035 239 S CA 2.008 60.219 58.200 0.019 0.000 1.018 239 S CB -0.478 62.734 63.200 0.020 0.000 0.876 239 S HN 0.745 nan 8.310 nan 0.000 0.448 240 H N 0.650 119.708 119.070 -0.020 0.000 2.387 240 H HA 0.057 4.612 4.556 -0.000 0.000 0.299 240 H C 1.891 177.195 175.328 -0.040 0.000 1.099 240 H CA 1.382 57.413 56.048 -0.028 0.000 1.315 240 H CB -0.085 29.661 29.762 -0.027 0.000 1.380 240 H HN 0.239 nan 8.280 nan 0.000 0.513 241 L N -0.524 120.757 121.223 0.096 0.000 2.131 241 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 241 L C 2.098 178.994 176.870 0.043 0.000 1.087 241 L CA 0.524 55.397 54.840 0.054 0.000 0.767 241 L CB -0.225 41.845 42.059 0.018 0.000 0.917 241 L HN 0.285 nan 8.230 nan 0.000 0.441 242 L N -0.896 120.329 121.223 0.004 0.000 2.017 242 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 242 L C 2.521 179.388 176.870 -0.005 0.000 1.073 242 L CA 0.934 55.771 54.840 -0.005 0.000 0.745 242 L CB -0.555 41.497 42.059 -0.011 0.000 0.894 242 L HN 0.039 nan 8.230 nan 0.000 0.432 243 V N 0.034 119.929 119.914 -0.031 0.000 2.407 243 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 243 V C 2.570 178.622 176.094 -0.071 0.000 1.055 243 V CA 1.734 63.996 62.300 -0.063 0.000 1.049 243 V CB -0.769 30.981 31.823 -0.121 0.000 0.662 243 V HN 0.491 nan 8.190 nan 0.000 0.455 244 A N -0.355 122.438 122.820 -0.045 0.000 2.167 244 A HA -0.043 4.276 4.320 -0.000 0.000 0.214 244 A C 1.218 178.884 177.584 0.136 0.000 1.151 244 A CA 0.294 52.300 52.037 -0.052 0.000 0.735 244 A CB -0.343 18.648 19.000 -0.016 0.000 0.802 244 A HN 0.511 nan 8.150 nan 0.000 0.467 245 E N 1.617 121.882 120.200 0.109 0.000 2.493 245 E HA 0.235 4.584 4.350 -0.000 0.000 0.255 245 E C -2.261 174.369 176.600 0.049 0.000 0.999 245 E CA -1.605 54.844 56.400 0.082 0.000 0.934 245 E CB 0.215 29.934 29.700 0.032 0.000 0.940 245 E HN 0.276 nan 8.360 nan 0.000 0.473 246 P HA 0.115 nan 4.420 nan 0.000 0.273 246 P C -0.763 176.538 177.300 0.002 0.000 1.250 246 P CA -0.391 62.721 63.100 0.021 0.000 0.793 246 P CB 0.512 32.204 31.700 -0.013 0.000 1.011 247 E N 0.475 120.680 120.200 0.007 0.000 2.373 247 E HA 0.085 4.435 4.350 -0.000 0.000 0.263 247 E C -0.224 176.356 176.600 -0.033 0.000 1.073 247 E CA -0.239 56.163 56.400 0.004 0.000 0.894 247 E CB 0.312 30.026 29.700 0.023 0.000 1.008 247 E HN 0.136 nan 8.360 nan 0.000 0.420 248 K N 2.360 122.726 120.400 -0.058 0.000 2.489 248 K HA 0.099 4.419 4.320 -0.000 0.000 0.278 248 K C -0.266 176.175 176.600 -0.264 0.000 1.000 248 K CA 0.423 56.599 56.287 -0.186 0.000 1.012 248 K CB 0.350 32.706 32.500 -0.240 0.000 0.903 248 K HN 0.447 nan 8.250 nan 0.000 0.485 249 I N 2.784 123.150 120.570 -0.340 0.000 2.562 249 I HA 0.273 4.443 4.170 -0.000 0.000 0.301 249 I C -0.842 175.010 176.117 -0.441 0.000 1.003 249 I CA -0.977 60.173 61.300 -0.250 0.000 1.127 249 I CB 1.118 39.045 38.000 -0.121 0.000 1.304 249 I HN 0.423 nan 8.210 nan 0.000 0.446 250 Y N 2.585 122.883 120.300 -0.003 0.000 2.409 250 Y HA 0.454 5.003 4.550 -0.000 0.000 0.343 250 Y C 0.863 176.750 175.900 -0.021 0.000 0.973 250 Y CA -0.674 57.429 58.100 0.004 0.000 1.064 250 Y CB 2.006 40.472 38.460 0.010 0.000 1.207 250 Y HN 0.623 nan 8.280 nan 0.000 0.452 251 A N 2.686 125.579 122.820 0.121 0.000 1.930 251 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 251 A C 1.036 178.605 177.584 -0.023 0.000 1.175 251 A CA 0.870 52.890 52.037 -0.028 0.000 0.627 251 A CB -0.669 18.252 19.000 -0.132 0.000 0.815 251 A HN 0.946 nan 8.150 nan 0.000 0.443 252 M N -0.238 119.401 119.600 0.064 0.000 2.852 252 M HA -0.113 4.367 4.480 -0.000 0.000 0.176 252 M C -2.293 174.010 176.300 0.005 0.000 1.160 252 M CA 0.068 55.393 55.300 0.042 0.000 0.702 252 M CB -1.490 31.130 32.600 0.033 0.000 1.193 252 M HN 0.327 nan 8.290 nan 0.000 0.775 253 P HA 0.150 nan 4.420 nan 0.000 0.274 253 P C -0.504 176.813 177.300 0.028 0.000 1.237 253 P CA -0.067 63.039 63.100 0.010 0.000 0.793 253 P CB 0.600 32.359 31.700 0.099 0.000 0.977 254 D N 1.674 122.086 120.400 0.020 0.000 2.325 254 D HA 0.136 4.776 4.640 -0.000 0.000 0.251 254 D C -1.561 174.755 176.300 0.027 0.000 1.196 254 D CA -2.066 51.945 54.000 0.019 0.000 0.866 254 D CB 0.745 41.553 40.800 0.013 0.000 1.101 254 D HN 0.087 nan 8.370 nan 0.000 0.476 255 P HA -0.094 nan 4.420 nan 0.000 0.220 255 P C 1.252 178.564 177.300 0.019 0.000 1.148 255 P CA 1.117 64.232 63.100 0.025 0.000 0.803 255 P CB 0.097 31.808 31.700 0.019 0.000 0.782 256 T N -3.809 110.754 114.554 0.015 0.000 2.995 256 T HA 0.010 4.360 4.350 -0.000 0.000 0.269 256 T C 0.768 175.476 174.700 0.013 0.000 1.091 256 T CA 0.358 62.465 62.100 0.012 0.000 1.128 256 T CB -0.965 67.909 68.868 0.009 0.000 0.891 256 T HN -0.175 nan 8.240 nan 0.000 0.492 257 V N 4.709 124.633 119.914 0.016 0.000 2.406 257 V HA 0.355 4.475 4.120 -0.000 0.000 0.272 257 V C -2.164 173.943 176.094 0.022 0.000 1.043 257 V CA -2.298 60.012 62.300 0.017 0.000 0.915 257 V CB 0.868 32.700 31.823 0.016 0.000 0.988 257 V HN 0.310 nan 8.190 nan 0.000 0.466 258 P HA 0.111 nan 4.420 nan 0.000 0.269 258 P C -0.489 176.827 177.300 0.026 0.000 1.209 258 P CA -0.327 62.786 63.100 0.020 0.000 0.776 258 P CB 0.516 32.224 31.700 0.015 0.000 0.876 259 D N 0.929 121.347 120.400 0.029 0.000 2.450 259 D HA 0.175 4.815 4.640 -0.000 0.000 0.247 259 D C 0.752 177.070 176.300 0.029 0.000 1.162 259 D CA 0.910 54.932 54.000 0.037 0.000 0.879 259 D CB 0.297 41.116 40.800 0.033 0.000 1.163 259 D HN 0.423 nan 8.370 nan 0.000 0.472 260 S N 0.488 116.209 115.700 0.035 0.000 2.688 260 S HA 0.241 4.711 4.470 -0.000 0.000 0.275 260 S C 0.545 175.165 174.600 0.033 0.000 1.175 260 S CA -0.768 57.448 58.200 0.027 0.000 0.818 260 S CB 1.629 64.841 63.200 0.020 0.000 1.157 260 S HN 0.281 nan 8.310 nan 0.000 0.482 261 D N 0.731 121.146 120.400 0.024 0.000 2.218 261 D HA -0.078 4.561 4.640 -0.000 0.000 0.204 261 D C 1.620 177.936 176.300 0.027 0.000 0.976 261 D CA 1.049 55.064 54.000 0.026 0.000 0.853 261 D CB -0.416 40.394 40.800 0.017 0.000 0.939 261 D HN 0.559 nan 8.370 nan 0.000 0.481 262 I N 0.067 120.651 120.570 0.022 0.000 2.585 262 I HA -0.096 4.073 4.170 -0.000 0.000 0.254 262 I C 2.600 178.730 176.117 0.022 0.000 1.129 262 I CA 0.243 61.555 61.300 0.019 0.000 1.455 262 I CB -0.126 37.880 38.000 0.011 0.000 1.111 262 I HN -0.065 nan 8.210 nan 0.000 0.433 263 K N 1.788 122.204 120.400 0.027 0.000 2.032 263 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 263 K C 2.220 178.838 176.600 0.029 0.000 1.048 263 K CA 1.714 58.018 56.287 0.028 0.000 0.927 263 K CB -0.083 32.442 32.500 0.042 0.000 0.712 263 K HN 0.251 nan 8.250 nan 0.000 0.441 264 A N 1.426 124.286 122.820 0.066 0.000 1.865 264 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 264 A C 2.176 179.771 177.584 0.017 0.000 1.191 264 A CA 1.585 53.682 52.037 0.099 0.000 0.623 264 A CB -0.743 18.343 19.000 0.143 0.000 0.826 264 A HN 0.338 nan 8.150 nan 0.000 0.444 265 L N -0.855 120.391 121.223 0.039 0.000 2.046 265 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 265 L C 2.798 179.713 176.870 0.074 0.000 1.077 265 L CA 1.721 56.605 54.840 0.074 0.000 0.747 265 L CB -0.962 41.136 42.059 0.065 0.000 0.896 265 L HN 0.354 nan 8.230 nan 0.000 0.432 266 T N -1.153 113.418 114.554 0.029 0.000 2.708 266 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 266 T C 1.920 176.593 174.700 -0.045 0.000 1.037 266 T CA 1.941 64.047 62.100 0.010 0.000 1.146 266 T CB -0.306 68.562 68.868 0.000 0.000 0.865 266 T HN 0.346 nan 8.240 nan 0.000 0.435 267 T N 2.514 117.002 114.554 -0.110 0.000 2.684 267 T HA 0.006 4.356 4.350 -0.000 0.000 0.267 267 T C 1.983 176.502 174.700 -0.301 0.000 1.036 267 T CA 0.952 62.907 62.100 -0.241 0.000 1.148 267 T CB -0.471 68.141 68.868 -0.427 0.000 0.863 267 T HN 0.245 nan 8.240 nan 0.000 0.436 268 L N 0.282 121.342 121.223 -0.272 0.000 2.056 268 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 268 L C 2.852 179.559 176.870 -0.271 0.000 1.078 268 L CA 0.912 55.594 54.840 -0.262 0.000 0.749 268 L CB -0.615 41.359 42.059 -0.141 0.000 0.901 268 L HN 0.392 nan 8.230 nan 0.000 0.433 269 C N -0.474 118.713 119.300 -0.190 0.000 2.440 269 C HA -0.147 4.313 4.460 -0.000 0.000 0.278 269 C C 2.478 177.223 174.990 -0.409 0.000 1.295 269 C CA 0.759 59.528 59.018 -0.415 0.000 1.738 269 C CB -0.671 27.067 27.740 -0.004 0.000 1.987 269 C HN 0.573 nan 8.230 nan 0.000 0.492 270 D N 0.623 120.931 120.400 -0.154 0.000 2.117 270 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 270 D C 1.952 178.120 176.300 -0.220 0.000 0.987 270 D CA 0.906 54.855 54.000 -0.086 0.000 0.829 270 D CB -0.232 40.566 40.800 -0.004 0.000 0.961 270 D HN 0.263 nan 8.370 nan 0.000 0.460 271 L N 0.445 121.530 121.223 -0.229 0.000 2.046 271 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 271 L C 2.166 178.911 176.870 -0.209 0.000 1.077 271 L CA 2.103 56.826 54.840 -0.195 0.000 0.747 271 L CB -1.130 40.821 42.059 -0.179 0.000 0.896 271 L HN 0.084 nan 8.230 nan 0.000 0.432 272 A N -0.657 121.963 122.820 -0.332 0.000 1.883 272 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 272 A C 2.100 179.523 177.584 -0.269 0.000 1.186 272 A CA 1.952 53.787 52.037 -0.338 0.000 0.624 272 A CB -1.151 17.410 19.000 -0.731 0.000 0.822 272 A HN 0.588 nan 8.150 nan 0.000 0.444 273 D N -0.854 119.315 120.400 -0.385 0.000 2.116 273 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 273 D C 2.180 178.393 176.300 -0.145 0.000 0.998 273 D CA 1.687 55.574 54.000 -0.189 0.000 0.836 273 D CB -0.123 40.559 40.800 -0.198 0.000 0.951 273 D HN 0.429 nan 8.370 nan 0.000 0.449 274 R N -0.109 120.288 120.500 -0.171 0.000 2.090 274 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 274 R C 2.295 178.555 176.300 -0.066 0.000 1.110 274 R CA 0.891 56.920 56.100 -0.118 0.000 0.973 274 R CB -0.099 30.129 30.300 -0.120 0.000 0.869 274 R HN 0.313 nan 8.270 nan 0.000 0.440 275 E N 0.933 121.096 120.200 -0.061 0.000 2.085 275 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 275 E C 2.100 178.710 176.600 0.017 0.000 0.994 275 E CA 1.053 57.441 56.400 -0.021 0.000 0.801 275 E CB -0.129 29.571 29.700 -0.001 0.000 0.743 275 E HN 0.331 nan 8.360 nan 0.000 0.453 276 L N 0.380 121.619 121.223 0.025 0.000 2.012 276 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 276 L C 2.604 179.488 176.870 0.024 0.000 1.073 276 L CA 0.860 55.722 54.840 0.036 0.000 0.748 276 L CB -0.455 41.578 42.059 -0.043 0.000 0.891 276 L HN 0.001 nan 8.230 nan 0.000 0.431 277 V N -0.734 119.179 119.914 -0.001 0.000 2.278 277 V HA -0.334 3.785 4.120 -0.000 0.000 0.251 277 V C 2.377 178.497 176.094 0.043 0.000 1.062 277 V CA 1.945 64.251 62.300 0.010 0.000 1.038 277 V CB -0.498 31.319 31.823 -0.011 0.000 0.646 277 V HN 0.231 nan 8.190 nan 0.000 0.447 278 V N -0.506 119.432 119.914 0.039 0.000 2.343 278 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 278 V C 2.150 178.316 176.094 0.120 0.000 1.051 278 V CA 2.236 64.575 62.300 0.063 0.000 1.036 278 V CB -0.430 31.404 31.823 0.019 0.000 0.654 278 V HN 0.446 nan 8.190 nan 0.000 0.451 279 I N -0.422 120.207 120.570 0.098 0.000 2.179 279 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 279 I C 2.244 178.518 176.117 0.262 0.000 1.088 279 I CA 1.800 63.201 61.300 0.169 0.000 1.357 279 I CB -0.290 37.784 38.000 0.123 0.000 1.051 279 I HN 0.233 nan 8.210 nan 0.000 0.409 280 I N 0.528 121.194 120.570 0.159 0.000 2.226 280 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 280 I C 2.638 178.823 176.117 0.114 0.000 1.100 280 I CA 1.681 63.057 61.300 0.126 0.000 1.374 280 I CB -0.886 37.164 38.000 0.084 0.000 1.057 280 I HN 0.271 nan 8.210 nan 0.000 0.413 281 G N -0.019 108.857 108.800 0.127 0.000 2.402 281 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 281 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 281 G C 1.421 176.422 174.900 0.168 0.000 1.162 281 G CA 0.515 45.687 45.100 0.120 0.000 0.777 281 G HN 0.565 nan 8.290 nan 0.000 0.539 282 W N 1.909 123.237 121.300 0.046 0.000 2.358 282 W HA 0.068 4.728 4.660 -0.000 0.000 0.303 282 W C 2.587 179.093 176.519 -0.022 0.000 1.208 282 W CA 2.064 59.460 57.345 0.084 0.000 1.274 282 W CB -0.212 29.247 29.460 -0.001 0.000 1.138 282 W HN 0.233 nan 8.180 nan 0.000 0.515 283 A N 0.710 123.365 122.820 -0.275 0.000 1.986 283 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 283 A C 1.893 179.040 177.584 -0.728 0.000 1.171 283 A CA 2.135 53.635 52.037 -0.896 0.000 0.640 283 A CB -0.796 17.682 19.000 -0.871 0.000 0.811 283 A HN 0.425 nan 8.150 nan 0.000 0.451 284 K N -0.997 119.208 120.400 -0.325 0.000 2.209 284 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 284 K C 1.477 177.874 176.600 -0.338 0.000 1.048 284 K CA 1.307 57.472 56.287 -0.202 0.000 0.940 284 K CB -0.179 32.161 32.500 -0.266 0.000 0.729 284 K HN 0.666 nan 8.250 nan 0.000 0.451 285 H N -0.328 118.596 119.070 -0.245 0.000 2.548 285 H HA 0.111 4.666 4.556 -0.000 0.000 0.265 285 H C 0.204 175.363 175.328 -0.281 0.000 0.969 285 H CA 0.268 56.197 56.048 -0.199 0.000 1.155 285 H CB 0.062 29.731 29.762 -0.155 0.000 1.394 285 H HN 0.089 nan 8.280 nan 0.000 0.570 286 I N 3.971 124.327 120.570 -0.358 0.000 2.505 286 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 286 I C -2.018 173.996 176.117 -0.172 0.000 1.104 286 I CA -1.715 59.382 61.300 -0.339 0.000 1.387 286 I CB 0.561 38.268 38.000 -0.489 0.000 1.404 286 I HN -0.227 nan 8.210 nan 0.000 0.528 287 P HA -0.006 nan 4.420 nan 0.000 0.261 287 P C 0.903 178.153 177.300 -0.082 0.000 1.183 287 P CA 0.813 63.804 63.100 -0.181 0.000 0.761 287 P CB 0.582 32.143 31.700 -0.233 0.000 0.785 288 G N 2.689 111.454 108.800 -0.059 0.000 2.268 288 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.240 288 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.240 288 G C 0.836 175.732 174.900 -0.008 0.000 1.010 288 G CA 0.219 45.299 45.100 -0.033 0.000 0.618 288 G HN 0.496 nan 8.290 nan 0.000 0.516 289 F N 3.128 123.002 119.950 -0.127 0.000 2.084 289 F HA 0.006 4.533 4.527 -0.000 0.000 0.296 289 F C 2.760 178.499 175.800 -0.101 0.000 1.111 289 F CA 2.700 60.629 58.000 -0.119 0.000 1.224 289 F CB -0.305 38.595 39.000 -0.166 0.000 0.991 289 F HN 0.408 nan 8.300 nan 0.000 0.471 290 S N -1.495 114.175 115.700 -0.050 0.000 2.555 290 S HA -0.101 4.369 4.470 -0.000 0.000 0.230 290 S C 1.585 176.091 174.600 -0.155 0.000 0.978 290 S CA 1.067 59.187 58.200 -0.134 0.000 0.934 290 S CB -1.125 62.054 63.200 -0.036 0.000 0.766 290 S HN 0.440 nan 8.310 nan 0.000 0.533 291 T N 2.418 116.890 114.554 -0.137 0.000 3.023 291 T HA 0.241 4.591 4.350 -0.000 0.000 0.266 291 T C 0.756 175.370 174.700 -0.143 0.000 1.093 291 T CA 0.217 62.248 62.100 -0.114 0.000 1.129 291 T CB -0.430 68.388 68.868 -0.083 0.000 0.899 291 T HN 0.351 nan 8.240 nan 0.000 0.491 292 L N 2.469 123.559 121.223 -0.221 0.000 2.482 292 L HA 0.178 4.517 4.340 -0.000 0.000 0.273 292 L C 1.101 177.849 176.870 -0.203 0.000 1.228 292 L CA -0.697 54.006 54.840 -0.228 0.000 0.827 292 L CB 0.020 41.870 42.059 -0.349 0.000 1.099 292 L HN 0.232 nan 8.230 nan 0.000 0.494 293 S N 1.025 116.636 115.700 -0.149 0.000 2.568 293 S HA 0.081 4.551 4.470 -0.000 0.000 0.282 293 S C 1.123 175.639 174.600 -0.141 0.000 1.338 293 S CA -0.596 57.534 58.200 -0.117 0.000 1.045 293 S CB 0.554 63.707 63.200 -0.078 0.000 0.873 293 S HN 0.561 nan 8.310 nan 0.000 0.516 294 L N 2.022 123.181 121.223 -0.107 0.000 2.127 294 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 294 L C 2.981 179.809 176.870 -0.070 0.000 1.089 294 L CA 1.650 56.434 54.840 -0.093 0.000 0.757 294 L CB -1.105 40.919 42.059 -0.058 0.000 0.899 294 L HN 0.967 nan 8.230 nan 0.000 0.434 295 A N -0.102 122.684 122.820 -0.056 0.000 1.877 295 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 295 A C 1.936 179.504 177.584 -0.026 0.000 1.186 295 A CA 2.052 54.069 52.037 -0.033 0.000 0.620 295 A CB -0.504 18.481 19.000 -0.025 0.000 0.822 295 A HN 0.335 nan 8.150 nan 0.000 0.443 296 D N -0.549 119.819 120.400 -0.054 0.000 2.144 296 D HA -0.110 4.529 4.640 -0.000 0.000 0.200 296 D C 2.220 178.473 176.300 -0.078 0.000 0.978 296 D CA 1.207 55.176 54.000 -0.051 0.000 0.833 296 D CB -0.418 40.336 40.800 -0.076 0.000 0.961 296 D HN 0.600 nan 8.370 nan 0.000 0.470 297 Q N -0.429 119.254 119.800 -0.196 0.000 2.061 297 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 297 Q C 2.059 178.113 176.000 0.090 0.000 0.984 297 Q CA 1.235 56.874 55.803 -0.272 0.000 0.846 297 Q CB -0.146 28.351 28.738 -0.400 0.000 0.902 297 Q HN 0.191 nan 8.270 nan 0.000 0.421 298 M N 0.040 119.671 119.600 0.052 0.000 2.175 298 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 298 M C 1.964 178.332 176.300 0.114 0.000 1.063 298 M CA 1.493 56.847 55.300 0.090 0.000 1.119 298 M CB -0.055 32.568 32.600 0.038 0.000 1.377 298 M HN -0.055 nan 8.290 nan 0.000 0.415 299 S N 0.269 116.029 115.700 0.100 0.000 2.368 299 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 299 S C 1.833 176.531 174.600 0.164 0.000 1.030 299 S CA 1.409 59.690 58.200 0.136 0.000 0.999 299 S CB -0.484 62.794 63.200 0.130 0.000 0.844 299 S HN 0.527 nan 8.310 nan 0.000 0.459 300 L N 0.801 122.130 121.223 0.177 0.000 2.056 300 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 300 L C 2.258 179.274 176.870 0.243 0.000 1.078 300 L CA 0.957 55.924 54.840 0.212 0.000 0.749 300 L CB -0.550 41.680 42.059 0.286 0.000 0.901 300 L HN 0.277 nan 8.230 nan 0.000 0.433 301 L N -0.692 120.698 121.223 0.279 0.000 2.017 301 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 301 L C 2.714 179.779 176.870 0.324 0.000 1.073 301 L CA 1.366 56.373 54.840 0.278 0.000 0.745 301 L CB -0.468 41.740 42.059 0.249 0.000 0.894 301 L HN 0.320 nan 8.230 nan 0.000 0.432 302 Q N -1.118 118.836 119.800 0.256 0.000 2.226 302 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 302 Q C 2.350 178.583 176.000 0.389 0.000 0.975 302 Q CA 1.519 57.493 55.803 0.284 0.000 0.866 302 Q CB -0.004 28.835 28.738 0.168 0.000 0.915 302 Q HN 0.381 nan 8.270 nan 0.000 0.440 303 S N -0.691 115.173 115.700 0.273 0.000 2.421 303 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 303 S C 1.614 176.279 174.600 0.108 0.000 1.035 303 S CA 0.702 59.006 58.200 0.175 0.000 0.953 303 S CB 0.245 63.516 63.200 0.118 0.000 0.810 303 S HN 0.430 nan 8.310 nan 0.000 0.497 304 A N 1.103 124.014 122.820 0.152 0.000 2.252 304 A HA 0.144 4.464 4.320 -0.000 0.000 0.213 304 A C 1.773 179.375 177.584 0.029 0.000 1.188 304 A CA -0.001 52.076 52.037 0.067 0.000 0.863 304 A CB -0.595 18.469 19.000 0.107 0.000 0.893 304 A HN 0.799 nan 8.150 nan 0.000 0.495 305 W N -0.626 120.710 121.300 0.060 0.000 2.321 305 W HA -0.276 4.384 4.660 -0.000 0.000 0.306 305 W C 1.445 177.987 176.519 0.039 0.000 1.217 305 W CA 1.811 59.188 57.345 0.052 0.000 1.257 305 W CB -1.100 28.399 29.460 0.065 0.000 1.145 305 W HN 0.345 nan 8.180 nan 0.000 0.509 306 M N 1.861 120.842 119.600 -1.032 0.000 2.175 306 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 306 M C 2.086 178.174 176.300 -0.353 0.000 1.063 306 M CA 1.906 56.659 55.300 -0.912 0.000 1.119 306 M CB -0.713 31.197 32.600 -1.149 0.000 1.377 306 M HN 0.054 nan 8.290 nan 0.000 0.415 307 E N -0.208 119.837 120.200 -0.257 0.000 2.051 307 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 307 E C 2.009 178.564 176.600 -0.076 0.000 0.991 307 E CA 1.779 58.108 56.400 -0.118 0.000 0.799 307 E CB -0.333 29.323 29.700 -0.073 0.000 0.748 307 E HN 0.549 nan 8.360 nan 0.000 0.449 308 I N 0.653 121.177 120.570 -0.075 0.000 2.226 308 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 308 I C 2.405 178.465 176.117 -0.096 0.000 1.100 308 I CA 0.446 61.681 61.300 -0.108 0.000 1.374 308 I CB -0.144 37.785 38.000 -0.117 0.000 1.057 308 I HN 0.130 nan 8.210 nan 0.000 0.413 309 L N 0.985 122.179 121.223 -0.047 0.000 1.989 309 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 309 L C 2.355 179.211 176.870 -0.024 0.000 1.071 309 L CA 1.948 56.781 54.840 -0.011 0.000 0.749 309 L CB -0.520 41.567 42.059 0.047 0.000 0.890 309 L HN 0.122 nan 8.230 nan 0.000 0.431 310 I N -1.386 119.160 120.570 -0.041 0.000 2.208 310 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 310 I C 2.328 178.441 176.117 -0.006 0.000 1.097 310 I CA 0.978 62.257 61.300 -0.035 0.000 1.363 310 I CB -0.313 37.667 38.000 -0.033 0.000 1.051 310 I HN 0.290 nan 8.210 nan 0.000 0.413 311 L N 1.044 122.286 121.223 0.032 0.000 2.079 311 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 311 L C 2.369 179.354 176.870 0.192 0.000 1.081 311 L CA 2.073 56.985 54.840 0.120 0.000 0.752 311 L CB -1.278 40.848 42.059 0.111 0.000 0.896 311 L HN 0.214 nan 8.230 nan 0.000 0.433 312 G N -1.402 107.484 108.800 0.143 0.000 2.433 312 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 312 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 312 G C 1.579 176.460 174.900 -0.032 0.000 1.186 312 G CA 1.109 46.283 45.100 0.123 0.000 0.779 312 G HN 0.307 nan 8.290 nan 0.000 0.543 313 V N 0.560 120.420 119.914 -0.090 0.000 2.332 313 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 313 V C 3.024 178.999 176.094 -0.198 0.000 1.055 313 V CA 1.589 63.762 62.300 -0.212 0.000 1.038 313 V CB -0.668 30.925 31.823 -0.383 0.000 0.651 313 V HN 0.241 nan 8.190 nan 0.000 0.450 314 V N -0.998 118.848 119.914 -0.113 0.000 2.255 314 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 314 V C 2.227 178.256 176.094 -0.108 0.000 1.051 314 V CA 2.617 64.883 62.300 -0.056 0.000 1.018 314 V CB -0.782 31.092 31.823 0.085 0.000 0.641 314 V HN 0.621 nan 8.190 nan 0.000 0.445 315 Y N 1.296 121.392 120.300 -0.341 0.000 2.128 315 Y HA -0.249 4.300 4.550 -0.000 0.000 0.284 315 Y C 2.706 178.377 175.900 -0.382 0.000 1.154 315 Y CA 1.828 59.585 58.100 -0.571 0.000 1.149 315 Y CB -0.310 37.301 38.460 -1.414 0.000 0.976 315 Y HN 0.124 nan 8.280 nan 0.000 0.505 316 R N -0.732 119.578 120.500 -0.317 0.000 2.200 316 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 316 R C 1.885 178.041 176.300 -0.240 0.000 1.127 316 R CA 1.359 57.294 56.100 -0.274 0.000 0.989 316 R CB -0.337 29.848 30.300 -0.192 0.000 0.869 316 R HN 0.251 nan 8.270 nan 0.000 0.459 317 S N 0.655 116.217 115.700 -0.229 0.000 2.575 317 S HA 0.132 4.602 4.470 -0.000 0.000 0.215 317 S C 1.700 176.307 174.600 0.011 0.000 0.966 317 S CA 0.021 58.135 58.200 -0.143 0.000 0.911 317 S CB 0.130 63.227 63.200 -0.171 0.000 0.780 317 S HN 0.197 nan 8.310 nan 0.000 0.514 318 L N 1.892 123.055 121.223 -0.101 0.000 2.046 318 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 318 L C 2.441 179.298 176.870 -0.021 0.000 1.077 318 L CA 1.447 56.236 54.840 -0.086 0.000 0.747 318 L CB -0.602 41.323 42.059 -0.222 0.000 0.896 318 L HN 0.435 nan 8.230 nan 0.000 0.432 319 S N -1.504 114.196 115.700 -0.001 0.000 2.671 319 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 319 S C 0.263 174.738 174.600 -0.208 0.000 0.951 319 S CA -0.433 57.704 58.200 -0.105 0.000 0.932 319 S CB -0.343 62.748 63.200 -0.182 0.000 0.777 319 S HN 0.066 nan 8.310 nan 0.000 0.508 320 F N 1.485 121.384 119.950 -0.085 0.000 2.509 320 F HA 0.640 5.167 4.527 -0.000 0.000 0.334 320 F C 0.471 176.240 175.800 -0.052 0.000 1.060 320 F CA -1.089 56.873 58.000 -0.064 0.000 0.997 320 F CB 1.070 40.029 39.000 -0.067 0.000 1.271 320 F HN -0.028 nan 8.300 nan 0.000 0.488 321 E N 1.214 121.507 120.200 0.156 0.000 2.182 321 E HA 0.203 4.552 4.350 -0.000 0.000 0.258 321 E C -0.963 175.681 176.600 0.073 0.000 0.879 321 E CA -0.282 56.162 56.400 0.074 0.000 0.754 321 E CB 1.105 30.821 29.700 0.027 0.000 1.162 321 E HN 0.542 nan 8.360 nan 0.000 0.419 322 D N 1.757 122.185 120.400 0.048 0.000 2.911 322 D HA -0.201 4.439 4.640 -0.000 0.000 0.227 322 D C -0.370 175.944 176.300 0.025 0.000 1.164 322 D CA 1.266 55.282 54.000 0.027 0.000 0.782 322 D CB -0.709 40.103 40.800 0.020 0.000 1.094 322 D HN 0.523 nan 8.370 nan 0.000 0.425 323 E N -0.534 119.684 120.200 0.030 0.000 2.293 323 E HA 0.597 4.947 4.350 -0.000 0.000 0.270 323 E C -0.224 176.313 176.600 -0.106 0.000 0.879 323 E CA -0.771 55.619 56.400 -0.017 0.000 0.756 323 E CB 2.077 31.790 29.700 0.022 0.000 1.208 323 E HN -0.015 nan 8.360 nan 0.000 0.428 324 L N 2.701 123.846 121.223 -0.131 0.000 2.294 324 L HA 0.343 4.683 4.340 -0.000 0.000 0.283 324 L C -0.508 176.214 176.870 -0.246 0.000 1.015 324 L CA -0.915 53.801 54.840 -0.207 0.000 0.831 324 L CB 1.492 43.445 42.059 -0.177 0.000 1.217 324 L HN 0.332 nan 8.230 nan 0.000 0.420 325 V N 4.339 124.026 119.914 -0.379 0.000 2.149 325 V HA -0.036 4.084 4.120 -0.000 0.000 0.245 325 V C 0.848 176.829 176.094 -0.189 0.000 1.349 325 V CA 0.029 62.125 62.300 -0.340 0.000 1.289 325 V CB -0.801 30.717 31.823 -0.509 0.000 1.401 325 V HN 0.651 nan 8.190 nan 0.000 0.501 326 Y N 2.374 122.639 120.300 -0.058 0.000 2.224 326 Y HA 0.089 4.638 4.550 -0.000 0.000 0.289 326 Y C 1.406 177.296 175.900 -0.017 0.000 1.146 326 Y CA 1.500 59.603 58.100 0.005 0.000 1.182 326 Y CB 0.242 38.773 38.460 0.119 0.000 0.983 326 Y HN 0.644 nan 8.280 nan 0.000 0.524 327 A N -1.435 121.479 122.820 0.156 0.000 2.599 327 A HA 0.401 4.720 4.320 -0.000 0.000 0.290 327 A C -0.128 177.477 177.584 0.035 0.000 1.101 327 A CA -0.412 51.649 52.037 0.040 0.000 0.674 327 A CB 0.277 19.313 19.000 0.060 0.000 1.277 327 A HN 0.010 nan 8.150 nan 0.000 0.419 328 D N 0.476 120.877 120.400 0.003 0.000 2.218 328 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 328 D C 0.783 177.181 176.300 0.163 0.000 0.976 328 D CA 2.015 56.065 54.000 0.084 0.000 0.853 328 D CB 0.137 41.030 40.800 0.155 0.000 0.939 328 D HN 0.637 nan 8.370 nan 0.000 0.481 329 D N -1.571 118.978 120.400 0.249 0.000 2.368 329 D HA -0.069 4.571 4.640 -0.000 0.000 0.218 329 D C -0.480 175.979 176.300 0.264 0.000 1.112 329 D CA -0.422 53.717 54.000 0.232 0.000 0.834 329 D CB -0.443 40.513 40.800 0.261 0.000 0.953 329 D HN 0.173 nan 8.370 nan 0.000 0.505 330 Y N 0.918 121.252 120.300 0.056 0.000 2.517 330 Y HA 0.347 4.897 4.550 -0.000 0.000 0.346 330 Y C -1.118 174.807 175.900 0.041 0.000 1.113 330 Y CA -0.868 57.258 58.100 0.044 0.000 1.295 330 Y CB 0.447 38.933 38.460 0.044 0.000 1.094 330 Y HN -0.140 nan 8.280 nan 0.000 0.608 331 I N 5.904 126.378 120.570 -0.159 0.000 2.321 331 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 331 I C -0.301 175.694 176.117 -0.202 0.000 0.998 331 I CA -0.650 60.551 61.300 -0.165 0.000 1.227 331 I CB 1.125 39.013 38.000 -0.187 0.000 1.368 331 I HN 0.394 nan 8.210 nan 0.000 0.466 332 M N 4.645 124.190 119.600 -0.093 0.000 2.268 332 M HA 0.498 4.978 4.480 -0.000 0.000 0.344 332 M C -0.989 175.293 176.300 -0.031 0.000 1.106 332 M CA -0.858 54.396 55.300 -0.076 0.000 1.010 332 M CB 1.600 34.193 32.600 -0.011 0.000 1.649 332 M HN 0.403 nan 8.290 nan 0.000 0.443 333 D N 1.480 121.858 120.400 -0.036 0.000 2.506 333 D HA 0.171 4.811 4.640 -0.000 0.000 0.272 333 D C 0.496 176.795 176.300 -0.002 0.000 1.214 333 D CA -0.445 53.548 54.000 -0.012 0.000 1.067 333 D CB 0.756 41.550 40.800 -0.009 0.000 1.117 333 D HN 0.787 nan 8.370 nan 0.000 0.578 334 E N -0.830 119.372 120.200 0.003 0.000 2.085 334 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 334 E C 1.106 177.708 176.600 0.003 0.000 0.994 334 E CA 1.311 57.714 56.400 0.005 0.000 0.801 334 E CB 0.074 29.777 29.700 0.005 0.000 0.743 334 E HN 0.388 nan 8.360 nan 0.000 0.453 335 D N 0.248 120.647 120.400 -0.001 0.000 2.117 335 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 335 D C 1.991 178.288 176.300 -0.004 0.000 0.987 335 D CA 1.031 55.029 54.000 -0.002 0.000 0.829 335 D CB -0.268 40.529 40.800 -0.005 0.000 0.961 335 D HN 0.288 nan 8.370 nan 0.000 0.460 336 Q N 0.377 120.169 119.800 -0.013 0.000 2.124 336 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 336 Q C 2.350 178.351 176.000 0.002 0.000 0.977 336 Q CA 1.115 56.908 55.803 -0.017 0.000 0.850 336 Q CB 0.026 28.731 28.738 -0.056 0.000 0.901 336 Q HN 0.098 nan 8.270 nan 0.000 0.429 337 S N 0.825 116.531 115.700 0.011 0.000 2.356 337 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 337 S C 1.714 176.321 174.600 0.012 0.000 1.032 337 S CA 1.214 59.427 58.200 0.022 0.000 1.005 337 S CB -0.108 63.111 63.200 0.031 0.000 0.867 337 S HN 0.278 nan 8.310 nan 0.000 0.449 338 K N 0.864 121.269 120.400 0.009 0.000 2.032 338 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 338 K C 2.004 178.611 176.600 0.011 0.000 1.048 338 K CA 1.259 57.552 56.287 0.009 0.000 0.927 338 K CB -0.432 32.072 32.500 0.007 0.000 0.712 338 K HN 0.287 nan 8.250 nan 0.000 0.441 339 L N 0.174 121.403 121.223 0.010 0.000 2.141 339 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 339 L C 2.348 179.228 176.870 0.018 0.000 1.094 339 L CA 0.944 55.791 54.840 0.012 0.000 0.763 339 L CB -0.406 41.659 42.059 0.010 0.000 0.908 339 L HN 0.170 nan 8.230 nan 0.000 0.437 340 A N -0.278 122.555 122.820 0.020 0.000 2.206 340 A HA 0.252 4.571 4.320 -0.000 0.000 0.211 340 A C 1.780 179.381 177.584 0.027 0.000 1.158 340 A CA 0.787 52.839 52.037 0.024 0.000 0.761 340 A CB -0.544 18.472 19.000 0.027 0.000 0.801 340 A HN 0.525 nan 8.150 nan 0.000 0.473 341 G N -1.500 107.316 108.800 0.028 0.000 2.137 341 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.237 341 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.237 341 G C 0.344 175.271 174.900 0.044 0.000 1.002 341 G CA 0.391 45.524 45.100 0.055 0.000 0.702 341 G HN 0.579 nan 8.290 nan 0.000 0.515 342 L N -0.475 120.726 121.223 -0.035 0.000 3.014 342 L HA 0.374 4.713 4.340 -0.000 0.000 0.263 342 L C 2.214 179.043 176.870 -0.067 0.000 1.207 342 L CA -0.309 54.445 54.840 -0.144 0.000 1.017 342 L CB 0.303 42.287 42.059 -0.126 0.000 1.360 342 L HN 0.217 nan 8.230 nan 0.000 0.560 343 L N 0.269 121.478 121.223 -0.023 0.000 2.012 343 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 343 L C 2.036 178.900 176.870 -0.010 0.000 1.073 343 L CA 2.056 56.893 54.840 -0.006 0.000 0.748 343 L CB -0.305 41.756 42.059 0.004 0.000 0.891 343 L HN 0.266 nan 8.230 nan 0.000 0.431 344 D N -0.771 119.621 120.400 -0.013 0.000 2.097 344 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 344 D C 2.161 178.452 176.300 -0.016 0.000 0.989 344 D CA 1.603 55.599 54.000 -0.006 0.000 0.827 344 D CB -0.161 40.646 40.800 0.012 0.000 0.966 344 D HN 0.324 nan 8.370 nan 0.000 0.456 345 L N 1.670 122.861 121.223 -0.054 0.000 1.994 345 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 345 L C 1.566 178.437 176.870 0.001 0.000 1.071 345 L CA 1.772 56.586 54.840 -0.044 0.000 0.745 345 L CB -0.864 41.113 42.059 -0.136 0.000 0.892 345 L HN -0.121 nan 8.230 nan 0.000 0.431 346 N N 0.117 118.824 118.700 0.012 0.000 2.244 346 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 346 N C 1.614 177.130 175.510 0.010 0.000 1.016 346 N CA 1.073 54.147 53.050 0.039 0.000 0.866 346 N CB -0.603 37.930 38.487 0.077 0.000 0.980 346 N HN 0.413 nan 8.380 nan 0.000 0.430 347 N N 0.978 119.679 118.700 0.003 0.000 2.120 347 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 347 N C 1.572 177.077 175.510 -0.008 0.000 1.024 347 N CA 1.152 54.200 53.050 -0.003 0.000 0.852 347 N CB -0.355 38.131 38.487 -0.002 0.000 1.003 347 N HN 0.248 nan 8.380 nan 0.000 0.424 348 A N 0.978 123.794 122.820 -0.007 0.000 1.898 348 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 348 A C 2.334 179.909 177.584 -0.016 0.000 1.181 348 A CA 0.829 52.859 52.037 -0.010 0.000 0.620 348 A CB -0.619 18.379 19.000 -0.003 0.000 0.819 348 A HN 0.223 nan 8.150 nan 0.000 0.442 349 I N -0.385 120.178 120.570 -0.012 0.000 2.208 349 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 349 I C 2.323 178.423 176.117 -0.028 0.000 1.097 349 I CA 1.164 62.450 61.300 -0.023 0.000 1.363 349 I CB -0.320 37.653 38.000 -0.046 0.000 1.051 349 I HN 0.282 nan 8.210 nan 0.000 0.413 350 L N -0.012 121.195 121.223 -0.027 0.000 2.131 350 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 350 L C 2.633 179.487 176.870 -0.026 0.000 1.092 350 L CA 1.183 56.009 54.840 -0.023 0.000 0.759 350 L CB -0.496 41.554 42.059 -0.016 0.000 0.903 350 L HN 0.337 nan 8.230 nan 0.000 0.435 351 Q N -0.347 119.434 119.800 -0.032 0.000 2.135 351 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 351 Q C 2.196 178.148 176.000 -0.079 0.000 0.981 351 Q CA 1.449 57.224 55.803 -0.047 0.000 0.856 351 Q CB 0.044 28.756 28.738 -0.043 0.000 0.902 351 Q HN 0.325 nan 8.270 nan 0.000 0.425 352 L N -0.644 120.534 121.223 -0.075 0.000 2.068 352 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 352 L C 2.165 178.978 176.870 -0.096 0.000 1.076 352 L CA 1.183 55.947 54.840 -0.126 0.000 0.753 352 L CB -0.688 41.353 42.059 -0.029 0.000 0.910 352 L HN 0.049 nan 8.230 nan 0.000 0.439 353 V N 0.061 119.984 119.914 0.015 0.000 2.282 353 V HA -0.380 3.740 4.120 -0.000 0.000 0.249 353 V C 2.633 178.745 176.094 0.031 0.000 1.057 353 V CA 2.199 64.538 62.300 0.066 0.000 1.032 353 V CB -0.711 31.124 31.823 0.019 0.000 0.645 353 V HN 0.515 nan 8.190 nan 0.000 0.447 354 K N 0.066 120.456 120.400 -0.016 0.000 2.074 354 K HA -0.282 4.037 4.320 -0.000 0.000 0.209 354 K C 2.327 178.903 176.600 -0.039 0.000 1.048 354 K CA 2.085 58.358 56.287 -0.022 0.000 0.926 354 K CB -0.203 32.279 32.500 -0.032 0.000 0.713 354 K HN 0.370 nan 8.250 nan 0.000 0.444 355 K N -0.625 119.709 120.400 -0.111 0.000 2.057 355 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 355 K C 2.060 178.599 176.600 -0.100 0.000 1.050 355 K CA 1.486 57.676 56.287 -0.161 0.000 0.935 355 K CB -0.109 32.211 32.500 -0.300 0.000 0.715 355 K HN 0.167 nan 8.250 nan 0.000 0.439 356 Y N 1.204 121.507 120.300 0.006 0.000 2.293 356 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 356 Y C 2.078 177.982 175.900 0.007 0.000 1.137 356 Y CA 0.896 59.006 58.100 0.016 0.000 1.202 356 Y CB -0.123 38.355 38.460 0.030 0.000 0.990 356 Y HN -0.005 nan 8.280 nan 0.000 0.537 357 K N -0.260 120.222 120.400 0.137 0.000 2.057 357 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 357 K C 2.200 178.831 176.600 0.051 0.000 1.049 357 K CA 1.605 57.933 56.287 0.068 0.000 0.931 357 K CB -0.279 32.242 32.500 0.035 0.000 0.714 357 K HN 0.205 nan 8.250 nan 0.000 0.440 358 S N 1.327 117.049 115.700 0.037 0.000 2.370 358 S HA -0.134 4.336 4.470 -0.000 0.000 0.226 358 S C 1.840 176.463 174.600 0.038 0.000 1.033 358 S CA 1.442 59.657 58.200 0.025 0.000 1.011 358 S CB -0.126 63.078 63.200 0.006 0.000 0.852 358 S HN 0.295 nan 8.310 nan 0.000 0.457 359 M N 0.424 120.061 119.600 0.061 0.000 2.595 359 M HA 0.129 4.609 4.480 -0.000 0.000 0.248 359 M C -0.233 176.108 176.300 0.067 0.000 1.119 359 M CA 0.414 55.752 55.300 0.064 0.000 1.079 359 M CB -0.155 32.506 32.600 0.101 0.000 1.472 359 M HN 0.079 nan 8.290 nan 0.000 0.501 360 K N 1.649 122.096 120.400 0.079 0.000 3.419 360 K HA -0.161 4.159 4.320 -0.000 0.000 0.272 360 K C -0.548 176.110 176.600 0.097 0.000 0.973 360 K CA -0.108 56.225 56.287 0.077 0.000 0.749 360 K CB -1.793 30.750 32.500 0.073 0.000 1.403 360 K HN 0.221 nan 8.250 nan 0.000 0.456 361 L N 1.681 122.973 121.223 0.116 0.000 2.540 361 L HA -0.019 4.321 4.340 -0.000 0.000 0.276 361 L C 0.470 177.433 176.870 0.156 0.000 1.212 361 L CA 1.007 55.917 54.840 0.116 0.000 0.893 361 L CB 0.407 42.495 42.059 0.047 0.000 1.138 361 L HN 0.183 nan 8.230 nan 0.000 0.491 362 E N 3.674 123.978 120.200 0.173 0.000 2.227 362 E HA 0.159 4.509 4.350 -0.000 0.000 0.268 362 E C 0.298 177.003 176.600 0.175 0.000 0.990 362 E CA -0.624 55.903 56.400 0.213 0.000 0.856 362 E CB 1.486 31.349 29.700 0.272 0.000 1.159 362 E HN 0.574 nan 8.360 nan 0.000 0.401 363 K N 1.318 121.826 120.400 0.180 0.000 2.097 363 K HA -0.222 4.097 4.320 -0.000 0.000 0.206 363 K C 1.263 177.832 176.600 -0.052 0.000 1.049 363 K CA 1.561 57.868 56.287 0.034 0.000 0.933 363 K CB 0.151 32.714 32.500 0.106 0.000 0.717 363 K HN 0.373 nan 8.250 nan 0.000 0.442 364 E N 0.790 120.935 120.200 -0.092 0.000 2.130 364 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 364 E C 1.686 178.058 176.600 -0.379 0.000 0.998 364 E CA 1.872 58.084 56.400 -0.314 0.000 0.806 364 E CB 0.025 29.358 29.700 -0.612 0.000 0.738 364 E HN 0.450 nan 8.360 nan 0.000 0.459 365 E N -0.696 119.360 120.200 -0.240 0.000 2.122 365 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 365 E C 1.790 178.324 176.600 -0.111 0.000 0.977 365 E CA 0.505 56.819 56.400 -0.144 0.000 0.820 365 E CB -0.202 29.496 29.700 -0.002 0.000 0.770 365 E HN 0.239 nan 8.360 nan 0.000 0.462 366 F N 2.386 122.162 119.950 -0.289 0.000 2.069 366 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 366 F C 2.179 177.797 175.800 -0.303 0.000 1.113 366 F CA 1.718 59.483 58.000 -0.393 0.000 1.214 366 F CB -0.664 37.886 39.000 -0.749 0.000 0.978 366 F HN -0.076 nan 8.300 nan 0.000 0.474 367 V N -2.022 117.505 119.914 -0.646 0.000 2.515 367 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 367 V C 2.017 177.946 176.094 -0.276 0.000 1.058 367 V CA 2.326 64.268 62.300 -0.596 0.000 1.064 367 V CB -1.717 29.922 31.823 -0.308 0.000 0.675 367 V HN 0.464 nan 8.190 nan 0.000 0.461 368 T N 0.877 115.307 114.554 -0.206 0.000 2.812 368 T HA 0.089 4.439 4.350 -0.000 0.000 0.264 368 T C 1.935 176.591 174.700 -0.074 0.000 1.042 368 T CA 1.766 63.802 62.100 -0.107 0.000 1.140 368 T CB -0.337 68.471 68.868 -0.100 0.000 0.870 368 T HN 0.388 nan 8.240 nan 0.000 0.445 369 L N 0.531 121.695 121.223 -0.099 0.000 2.083 369 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 369 L C 2.684 179.516 176.870 -0.064 0.000 1.083 369 L CA 1.322 56.129 54.840 -0.054 0.000 0.752 369 L CB -0.363 41.674 42.059 -0.037 0.000 0.899 369 L HN 0.212 nan 8.230 nan 0.000 0.433 370 K N -0.152 120.148 120.400 -0.167 0.000 2.032 370 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 370 K C 2.109 178.777 176.600 0.112 0.000 1.048 370 K CA 1.589 57.788 56.287 -0.146 0.000 0.927 370 K CB -0.144 32.092 32.500 -0.441 0.000 0.712 370 K HN 0.312 nan 8.250 nan 0.000 0.441 371 A N 0.766 123.678 122.820 0.153 0.000 1.898 371 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 371 A C 2.088 179.703 177.584 0.052 0.000 1.181 371 A CA 1.339 53.448 52.037 0.120 0.000 0.620 371 A CB -0.546 18.456 19.000 0.003 0.000 0.819 371 A HN 0.295 nan 8.150 nan 0.000 0.442 372 I N -0.101 120.489 120.570 0.033 0.000 2.208 372 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 372 I C 2.988 179.125 176.117 0.033 0.000 1.097 372 I CA 1.049 62.367 61.300 0.029 0.000 1.363 372 I CB -0.355 37.656 38.000 0.019 0.000 1.051 372 I HN 0.365 nan 8.210 nan 0.000 0.413 373 A N 0.649 123.489 122.820 0.034 0.000 1.917 373 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 373 A C 2.250 179.867 177.584 0.055 0.000 1.182 373 A CA 1.854 53.912 52.037 0.035 0.000 0.633 373 A CB -0.832 18.182 19.000 0.023 0.000 0.819 373 A HN 0.399 nan 8.150 nan 0.000 0.448 374 L N -0.404 120.868 121.223 0.082 0.000 2.005 374 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 374 L C 2.719 179.652 176.870 0.105 0.000 1.072 374 L CA 2.316 57.217 54.840 0.102 0.000 0.744 374 L CB -0.950 41.160 42.059 0.086 0.000 0.895 374 L HN 0.331 nan 8.230 nan 0.000 0.433 375 A N -0.777 122.095 122.820 0.086 0.000 1.972 375 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 375 A C 1.873 179.496 177.584 0.064 0.000 1.169 375 A CA 1.799 53.889 52.037 0.089 0.000 0.635 375 A CB -0.812 18.228 19.000 0.067 0.000 0.810 375 A HN 0.591 nan 8.150 nan 0.000 0.446 376 N N -0.365 118.363 118.700 0.046 0.000 2.376 376 N HA 0.050 4.789 4.740 -0.000 0.000 0.249 376 N C 1.144 176.669 175.510 0.026 0.000 1.140 376 N CA 0.676 53.741 53.050 0.026 0.000 0.870 376 N CB -0.064 38.427 38.487 0.007 0.000 1.124 376 N HN 0.389 nan 8.380 nan 0.000 0.505 377 S N -0.931 114.795 115.700 0.044 0.000 2.489 377 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 377 S C 0.245 174.861 174.600 0.026 0.000 0.995 377 S CA 0.178 58.404 58.200 0.043 0.000 0.934 377 S CB 0.011 63.257 63.200 0.077 0.000 0.771 377 S HN 0.316 nan 8.310 nan 0.000 0.522 378 D N 1.227 121.638 120.400 0.018 0.000 2.746 378 D HA -0.133 4.506 4.640 -0.000 0.000 0.236 378 D C -0.322 175.967 176.300 -0.018 0.000 1.129 378 D CA 0.898 54.897 54.000 -0.003 0.000 0.691 378 D CB -1.653 39.141 40.800 -0.010 0.000 1.077 378 D HN 0.531 nan 8.370 nan 0.000 0.432 379 S N -0.604 115.093 115.700 -0.005 0.000 2.549 379 S HA 0.203 4.673 4.470 -0.000 0.000 0.283 379 S C 1.642 176.167 174.600 -0.125 0.000 1.320 379 S CA -0.232 57.947 58.200 -0.034 0.000 1.058 379 S CB 0.874 64.100 63.200 0.044 0.000 0.882 379 S HN 0.209 nan 8.310 nan 0.000 0.498 380 M N 3.672 123.085 119.600 -0.310 0.000 2.374 380 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 380 M C 0.672 176.779 176.300 -0.322 0.000 1.067 380 M CA 0.995 56.074 55.300 -0.368 0.000 1.103 380 M CB -0.153 32.142 32.600 -0.508 0.000 1.402 380 M HN 0.677 nan 8.290 nan 0.000 0.444 381 H N -0.495 118.583 119.070 0.013 0.000 2.567 381 H HA 0.323 4.879 4.556 -0.000 0.000 0.294 381 H C 0.076 175.407 175.328 0.005 0.000 1.050 381 H CA 0.026 56.079 56.048 0.009 0.000 1.168 381 H CB -0.588 29.181 29.762 0.012 0.000 1.422 381 H HN 0.304 nan 8.280 nan 0.000 0.562 382 I N 1.281 121.884 120.570 0.055 0.000 2.529 382 I HA -0.051 4.119 4.170 -0.000 0.000 0.284 382 I C 1.190 177.322 176.117 0.024 0.000 1.082 382 I CA 0.326 61.647 61.300 0.035 0.000 1.406 382 I CB 1.309 39.318 38.000 0.014 0.000 1.405 382 I HN 0.194 nan 8.210 nan 0.000 0.548 383 E N 2.620 122.828 120.200 0.013 0.000 2.094 383 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 383 E C -0.003 176.594 176.600 -0.006 0.000 0.950 383 E CA 0.321 56.724 56.400 0.004 0.000 0.842 383 E CB 0.222 29.920 29.700 -0.002 0.000 0.816 383 E HN 0.495 nan 8.360 nan 0.000 0.465 384 D N 1.294 121.685 120.400 -0.014 0.000 2.524 384 D HA 0.076 4.716 4.640 -0.000 0.000 0.222 384 D C 0.798 177.089 176.300 -0.014 0.000 1.142 384 D CA -0.106 53.883 54.000 -0.018 0.000 0.973 384 D CB 0.927 41.709 40.800 -0.030 0.000 1.025 384 D HN -0.158 nan 8.370 nan 0.000 0.519 385 V N 2.999 122.908 119.914 -0.008 0.000 2.332 385 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 385 V C 2.181 178.273 176.094 -0.004 0.000 1.055 385 V CA 1.642 63.940 62.300 -0.004 0.000 1.038 385 V CB -0.333 31.488 31.823 -0.003 0.000 0.651 385 V HN 0.511 nan 8.190 nan 0.000 0.450 386 E N 0.214 120.411 120.200 -0.005 0.000 2.110 386 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 386 E C 2.308 178.904 176.600 -0.006 0.000 0.988 386 E CA 1.236 57.634 56.400 -0.004 0.000 0.804 386 E CB -0.302 29.395 29.700 -0.005 0.000 0.745 386 E HN 0.616 nan 8.360 nan 0.000 0.458 387 A N 0.801 123.613 122.820 -0.013 0.000 1.930 387 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 387 A C 2.442 180.018 177.584 -0.013 0.000 1.175 387 A CA 0.831 52.856 52.037 -0.019 0.000 0.627 387 A CB -0.402 18.577 19.000 -0.035 0.000 0.815 387 A HN 0.099 nan 8.150 nan 0.000 0.443 388 V N 0.191 120.100 119.914 -0.008 0.000 2.307 388 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 388 V C 2.697 178.801 176.094 0.018 0.000 1.045 388 V CA 1.993 64.298 62.300 0.008 0.000 1.024 388 V CB -0.732 31.098 31.823 0.012 0.000 0.651 388 V HN 0.577 nan 8.190 nan 0.000 0.449 389 Q N -0.141 119.667 119.800 0.013 0.000 2.096 389 Q HA -0.251 4.088 4.340 -0.000 0.000 0.204 389 Q C 2.339 178.353 176.000 0.024 0.000 0.982 389 Q CA 1.324 57.138 55.803 0.019 0.000 0.850 389 Q CB -0.387 28.360 28.738 0.014 0.000 0.901 389 Q HN 0.465 nan 8.270 nan 0.000 0.422 390 K N 0.903 121.312 120.400 0.015 0.000 2.155 390 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 390 K C 2.060 178.671 176.600 0.018 0.000 1.052 390 K CA 0.387 56.682 56.287 0.014 0.000 0.948 390 K CB -0.106 32.395 32.500 0.002 0.000 0.728 390 K HN 0.130 nan 8.250 nan 0.000 0.448 391 L N 1.747 122.982 121.223 0.020 0.000 2.109 391 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 391 L C 2.227 179.122 176.870 0.041 0.000 1.086 391 L CA 1.525 56.381 54.840 0.027 0.000 0.760 391 L CB -0.309 41.773 42.059 0.039 0.000 0.910 391 L HN 0.160 nan 8.230 nan 0.000 0.437 392 Q N -0.741 119.087 119.800 0.046 0.000 2.061 392 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 392 Q C 1.985 178.042 176.000 0.095 0.000 0.984 392 Q CA 1.989 57.827 55.803 0.058 0.000 0.846 392 Q CB -0.465 28.300 28.738 0.044 0.000 0.902 392 Q HN 0.626 nan 8.270 nan 0.000 0.421 393 D N 0.029 120.481 120.400 0.087 0.000 2.144 393 D HA -0.134 4.505 4.640 -0.000 0.000 0.199 393 D C 1.912 178.253 176.300 0.068 0.000 0.984 393 D CA 0.870 54.932 54.000 0.104 0.000 0.834 393 D CB 0.281 41.119 40.800 0.063 0.000 0.955 393 D HN 0.056 nan 8.370 nan 0.000 0.465 394 V N 1.137 121.076 119.914 0.042 0.000 2.295 394 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 394 V C 2.706 178.819 176.094 0.031 0.000 1.049 394 V CA 1.189 63.502 62.300 0.020 0.000 1.024 394 V CB -0.367 31.459 31.823 0.004 0.000 0.648 394 V HN 0.255 nan 8.190 nan 0.000 0.447 395 L N -0.955 120.297 121.223 0.049 0.000 2.072 395 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 395 L C 2.509 179.447 176.870 0.112 0.000 1.079 395 L CA 1.921 56.794 54.840 0.055 0.000 0.752 395 L CB -0.884 41.199 42.059 0.040 0.000 0.906 395 L HN 0.483 nan 8.230 nan 0.000 0.436 396 H N 0.315 119.395 119.070 0.016 0.000 2.290 396 H HA -0.262 4.294 4.556 -0.000 0.000 0.298 396 H C 2.272 177.619 175.328 0.032 0.000 1.087 396 H CA 1.969 58.032 56.048 0.025 0.000 1.291 396 H CB 0.257 30.032 29.762 0.023 0.000 1.369 396 H HN 0.361 nan 8.280 nan 0.000 0.492 397 E N 0.260 120.421 120.200 -0.066 0.000 2.085 397 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 397 E C 2.348 178.936 176.600 -0.021 0.000 0.994 397 E CA 0.994 57.319 56.400 -0.125 0.000 0.801 397 E CB -0.178 29.474 29.700 -0.080 0.000 0.743 397 E HN 0.581 nan 8.360 nan 0.000 0.453 398 A N 1.002 123.837 122.820 0.025 0.000 1.883 398 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 398 A C 2.163 179.806 177.584 0.099 0.000 1.186 398 A CA 1.544 53.614 52.037 0.054 0.000 0.624 398 A CB -0.745 18.278 19.000 0.038 0.000 0.822 398 A HN 0.399 nan 8.150 nan 0.000 0.444 399 L N -0.839 120.449 121.223 0.109 0.000 2.046 399 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 399 L C 2.492 179.472 176.870 0.183 0.000 1.077 399 L CA 2.572 57.507 54.840 0.159 0.000 0.747 399 L CB -0.575 41.580 42.059 0.160 0.000 0.896 399 L HN 0.453 nan 8.230 nan 0.000 0.432 400 Q N -0.388 119.479 119.800 0.110 0.000 2.050 400 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 400 Q C 1.876 177.917 176.000 0.068 0.000 0.980 400 Q CA 2.086 57.928 55.803 0.064 0.000 0.840 400 Q CB -0.214 28.486 28.738 -0.064 0.000 0.898 400 Q HN 0.532 nan 8.270 nan 0.000 0.424 401 D N -1.253 119.185 120.400 0.063 0.000 2.104 401 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 401 D C 1.493 177.856 176.300 0.105 0.000 0.994 401 D CA 1.196 55.236 54.000 0.066 0.000 0.830 401 D CB -0.377 40.462 40.800 0.065 0.000 0.959 401 D HN 0.334 nan 8.370 nan 0.000 0.452 402 Y N 1.704 122.031 120.300 0.045 0.000 2.128 402 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 402 Y C 2.024 177.983 175.900 0.100 0.000 1.154 402 Y CA 1.571 59.711 58.100 0.067 0.000 1.149 402 Y CB 0.030 38.536 38.460 0.076 0.000 0.976 402 Y HN -0.113 nan 8.280 nan 0.000 0.505 403 E N 0.163 120.450 120.200 0.144 0.000 2.150 403 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 403 E C 2.376 178.994 176.600 0.030 0.000 0.985 403 E CA 0.978 57.438 56.400 0.099 0.000 0.814 403 E CB -0.649 29.144 29.700 0.154 0.000 0.752 403 E HN 0.582 nan 8.360 nan 0.000 0.466 404 A N 0.915 123.746 122.820 0.019 0.000 1.933 404 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 404 A C 2.385 179.944 177.584 -0.040 0.000 1.175 404 A CA 1.831 53.868 52.037 0.000 0.000 0.628 404 A CB -0.692 18.312 19.000 0.006 0.000 0.814 404 A HN 0.328 nan 8.150 nan 0.000 0.444 405 G N -2.179 106.571 108.800 -0.084 0.000 2.490 405 G HA2 0.021 3.981 3.960 -0.000 0.000 0.211 405 G HA3 0.021 3.981 3.960 -0.000 0.000 0.211 405 G C 1.463 176.244 174.900 -0.199 0.000 1.159 405 G CA 0.465 45.495 45.100 -0.117 0.000 0.819 405 G HN 0.413 nan 8.290 nan 0.000 0.539 406 Q N -0.130 119.462 119.800 -0.346 0.000 2.319 406 Q HA 0.117 4.457 4.340 -0.000 0.000 0.209 406 Q C -0.082 175.524 176.000 -0.657 0.000 0.884 406 Q CA 0.258 55.756 55.803 -0.508 0.000 0.938 406 Q CB 0.685 28.954 28.738 -0.782 0.000 1.098 406 Q HN 0.547 nan 8.270 nan 0.000 0.517 407 H N -0.315 118.657 119.070 -0.163 0.000 2.712 407 H HA 0.214 4.770 4.556 -0.000 0.000 0.226 407 H C 0.652 175.954 175.328 -0.043 0.000 1.422 407 H CA -0.113 55.889 56.048 -0.076 0.000 1.270 407 H CB 0.326 30.063 29.762 -0.043 0.000 1.891 407 H HN 0.109 nan 8.280 nan 0.000 0.518 408 M N 1.090 120.689 119.600 -0.000 0.000 2.279 408 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 408 M C 2.345 178.660 176.300 0.025 0.000 1.062 408 M CA 1.485 56.789 55.300 0.006 0.000 1.099 408 M CB 0.213 32.800 32.600 -0.021 0.000 1.394 408 M HN 0.322 nan 8.290 nan 0.000 0.426 409 E N -0.254 119.967 120.200 0.035 0.000 2.265 409 E HA -0.204 4.145 4.350 -0.000 0.000 0.196 409 E C -0.310 176.321 176.600 0.051 0.000 0.996 409 E CA 1.134 57.559 56.400 0.041 0.000 0.832 409 E CB -0.343 29.385 29.700 0.047 0.000 0.756 409 E HN 0.379 nan 8.360 nan 0.000 0.491 410 D N 0.872 121.313 120.400 0.069 0.000 2.389 410 D HA 0.190 4.830 4.640 -0.000 0.000 0.256 410 D C -2.033 174.299 176.300 0.054 0.000 1.239 410 D CA -2.523 51.510 54.000 0.056 0.000 0.925 410 D CB 1.717 42.550 40.800 0.055 0.000 1.145 410 D HN -0.193 nan 8.370 nan 0.000 0.542 411 P HA 0.001 nan 4.420 nan 0.000 0.234 411 P C 0.615 177.940 177.300 0.042 0.000 1.167 411 P CA 0.425 63.548 63.100 0.038 0.000 0.763 411 P CB 0.382 32.099 31.700 0.029 0.000 0.835 412 R N -0.947 119.578 120.500 0.041 0.000 2.577 412 R HA 0.244 4.583 4.340 -0.000 0.000 0.344 412 R C 2.044 178.369 176.300 0.043 0.000 1.037 412 R CA -0.273 55.852 56.100 0.041 0.000 1.102 412 R CB 0.070 30.389 30.300 0.032 0.000 1.313 412 R HN 0.023 nan 8.270 nan 0.000 0.561 413 R N 0.954 121.480 120.500 0.043 0.000 2.092 413 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 413 R C 1.917 178.249 176.300 0.054 0.000 1.119 413 R CA 1.596 57.713 56.100 0.029 0.000 0.970 413 R CB -0.039 30.255 30.300 -0.010 0.000 0.864 413 R HN 0.191 nan 8.270 nan 0.000 0.440 414 A N 0.321 123.190 122.820 0.082 0.000 1.883 414 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 414 A C 2.355 179.996 177.584 0.095 0.000 1.186 414 A CA 1.846 53.950 52.037 0.112 0.000 0.624 414 A CB -1.401 17.685 19.000 0.143 0.000 0.822 414 A HN 0.574 nan 8.150 nan 0.000 0.444 415 G N -0.562 108.286 108.800 0.081 0.000 2.442 415 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.219 415 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.219 415 G C 1.673 176.597 174.900 0.040 0.000 1.141 415 G CA 1.157 46.291 45.100 0.056 0.000 0.763 415 G HN 0.586 nan 8.290 nan 0.000 0.554 416 K N -0.535 119.890 120.400 0.042 0.000 2.097 416 K HA 0.019 4.338 4.320 -0.000 0.000 0.206 416 K C 2.662 179.292 176.600 0.050 0.000 1.049 416 K CA 1.053 57.360 56.287 0.034 0.000 0.933 416 K CB -0.172 32.346 32.500 0.029 0.000 0.717 416 K HN 0.202 nan 8.250 nan 0.000 0.442 417 M N 0.606 120.252 119.600 0.076 0.000 2.099 417 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 417 M C 2.213 178.570 176.300 0.096 0.000 1.067 417 M CA 1.547 56.918 55.300 0.119 0.000 1.124 417 M CB -0.768 31.903 32.600 0.119 0.000 1.353 417 M HN 0.152 nan 8.290 nan 0.000 0.410 418 L N -0.623 120.633 121.223 0.055 0.000 2.127 418 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 418 L C 2.352 179.229 176.870 0.012 0.000 1.089 418 L CA 1.027 55.877 54.840 0.017 0.000 0.757 418 L CB -0.574 41.468 42.059 -0.029 0.000 0.899 418 L HN 0.313 nan 8.230 nan 0.000 0.434 419 M N -0.611 118.997 119.600 0.013 0.000 2.686 419 M HA -0.071 4.409 4.480 -0.000 0.000 0.246 419 M C 1.925 178.216 176.300 -0.014 0.000 1.096 419 M CA 1.231 56.529 55.300 -0.003 0.000 1.076 419 M CB -0.329 32.268 32.600 -0.005 0.000 1.504 419 M HN 0.367 nan 8.290 nan 0.000 0.524 420 T N -2.554 112.000 114.554 -0.000 0.000 3.065 420 T HA 0.133 4.483 4.350 -0.000 0.000 0.252 420 T C 1.541 176.242 174.700 0.002 0.000 1.099 420 T CA 0.149 62.225 62.100 -0.040 0.000 1.063 420 T CB -0.184 68.643 68.868 -0.069 0.000 0.948 420 T HN 0.340 nan 8.240 nan 0.000 0.506 421 L N 0.824 122.062 121.223 0.026 0.000 2.093 421 L HA 0.089 4.428 4.340 -0.000 0.000 0.208 421 L C -0.429 176.443 176.870 0.005 0.000 1.085 421 L CA 0.954 55.811 54.840 0.028 0.000 0.755 421 L CB -1.400 40.670 42.059 0.018 0.000 0.904 421 L HN 0.229 nan 8.230 nan 0.000 0.435 422 P HA -0.194 nan 4.420 nan 0.000 0.216 422 P C 1.742 179.031 177.300 -0.017 0.000 1.153 422 P CA 1.019 64.111 63.100 -0.014 0.000 0.848 422 P CB 0.075 31.765 31.700 -0.017 0.000 0.787 423 L N -0.615 120.592 121.223 -0.027 0.000 2.017 423 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 423 L C 2.142 179.001 176.870 -0.019 0.000 1.073 423 L CA 1.725 56.546 54.840 -0.033 0.000 0.745 423 L CB -1.713 40.308 42.059 -0.063 0.000 0.894 423 L HN -0.128 nan 8.230 nan 0.000 0.432 424 L N -0.059 121.161 121.223 -0.004 0.000 2.021 424 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 424 L C 2.768 179.632 176.870 -0.009 0.000 1.074 424 L CA 2.307 57.156 54.840 0.014 0.000 0.760 424 L CB -0.828 41.261 42.059 0.049 0.000 0.889 424 L HN 0.402 nan 8.230 nan 0.000 0.433 425 R N -0.818 119.675 120.500 -0.012 0.000 2.075 425 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 425 R C 2.420 178.706 176.300 -0.023 0.000 1.126 425 R CA 1.829 57.916 56.100 -0.022 0.000 0.963 425 R CB -0.489 29.801 30.300 -0.017 0.000 0.858 425 R HN 0.637 nan 8.270 nan 0.000 0.435 426 Q N -0.460 119.330 119.800 -0.016 0.000 2.050 426 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 426 Q C 1.727 177.723 176.000 -0.006 0.000 0.980 426 Q CA 2.416 58.212 55.803 -0.010 0.000 0.840 426 Q CB -0.145 28.587 28.738 -0.010 0.000 0.898 426 Q HN 0.590 nan 8.270 nan 0.000 0.424 427 T N -2.237 112.312 114.554 -0.008 0.000 2.904 427 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 427 T C 1.958 176.657 174.700 -0.002 0.000 1.059 427 T CA 1.305 63.406 62.100 0.001 0.000 1.137 427 T CB -0.304 68.564 68.868 0.000 0.000 0.879 427 T HN 0.244 nan 8.240 nan 0.000 0.467 428 S N 1.122 116.802 115.700 -0.033 0.000 2.359 428 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 428 S C 2.215 176.777 174.600 -0.063 0.000 1.035 428 S CA 2.129 60.279 58.200 -0.083 0.000 1.018 428 S CB -1.322 61.802 63.200 -0.127 0.000 0.876 428 S HN 0.659 nan 8.310 nan 0.000 0.448 429 T N 2.026 116.560 114.554 -0.033 0.000 2.788 429 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 429 T C 1.825 176.547 174.700 0.038 0.000 1.044 429 T CA 1.386 63.482 62.100 -0.007 0.000 1.139 429 T CB -0.247 68.618 68.868 -0.005 0.000 0.867 429 T HN 0.482 nan 8.240 nan 0.000 0.454 430 K N 1.143 121.571 120.400 0.048 0.000 2.032 430 K HA -0.023 4.297 4.320 -0.000 0.000 0.209 430 K C 2.689 179.384 176.600 0.157 0.000 1.048 430 K CA 1.304 57.643 56.287 0.087 0.000 0.927 430 K CB -0.323 32.215 32.500 0.063 0.000 0.712 430 K HN 0.280 nan 8.250 nan 0.000 0.441 431 A N 1.084 123.998 122.820 0.156 0.000 1.902 431 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 431 A C 2.405 180.227 177.584 0.396 0.000 1.181 431 A CA 1.455 53.673 52.037 0.300 0.000 0.623 431 A CB -0.702 18.432 19.000 0.222 0.000 0.818 431 A HN 0.079 nan 8.150 nan 0.000 0.443 432 V N -0.087 119.945 119.914 0.196 0.000 2.261 432 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 432 V C 2.679 178.928 176.094 0.260 0.000 1.047 432 V CA 2.388 64.804 62.300 0.194 0.000 1.015 432 V CB -0.887 30.970 31.823 0.057 0.000 0.642 432 V HN 0.663 nan 8.190 nan 0.000 0.446 433 Q N -1.095 118.821 119.800 0.194 0.000 2.124 433 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 433 Q C 2.166 178.298 176.000 0.219 0.000 0.977 433 Q CA 2.074 57.989 55.803 0.186 0.000 0.850 433 Q CB -0.265 28.546 28.738 0.121 0.000 0.901 433 Q HN 0.817 nan 8.270 nan 0.000 0.429 434 H N -0.458 118.702 119.070 0.150 0.000 2.326 434 H HA -0.109 4.446 4.556 -0.000 0.000 0.301 434 H C 1.357 176.696 175.328 0.018 0.000 1.081 434 H CA 1.649 57.727 56.048 0.052 0.000 1.334 434 H CB -0.040 29.714 29.762 -0.013 0.000 1.385 434 H HN 0.156 nan 8.280 nan 0.000 0.504 435 F N -1.188 118.934 119.950 0.287 0.000 2.407 435 F HA -0.085 4.441 4.527 -0.000 0.000 0.299 435 F C 1.913 177.798 175.800 0.142 0.000 1.097 435 F CA 0.692 58.841 58.000 0.248 0.000 1.422 435 F CB -0.258 38.958 39.000 0.360 0.000 1.067 435 F HN 0.257 nan 8.300 nan 0.000 0.539 436 Y N 0.904 121.305 120.300 0.169 0.000 2.263 436 Y HA -0.154 4.395 4.550 -0.000 0.000 0.292 436 Y C 1.942 177.851 175.900 0.014 0.000 1.130 436 Y CA 1.584 59.727 58.100 0.072 0.000 1.179 436 Y CB -0.806 37.690 38.460 0.060 0.000 0.998 436 Y HN 0.033 nan 8.280 nan 0.000 0.532 437 N N -0.047 118.654 118.700 0.002 0.000 2.120 437 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 437 N C 1.743 177.148 175.510 -0.176 0.000 1.024 437 N CA 1.699 54.677 53.050 -0.119 0.000 0.852 437 N CB -0.224 38.171 38.487 -0.153 0.000 1.003 437 N HN 0.311 nan 8.380 nan 0.000 0.424 438 I N 1.246 121.712 120.570 -0.173 0.000 2.286 438 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 438 I C 2.469 178.539 176.117 -0.079 0.000 1.115 438 I CA 0.964 62.190 61.300 -0.122 0.000 1.392 438 I CB -0.203 37.750 38.000 -0.079 0.000 1.065 438 I HN 0.184 nan 8.210 nan 0.000 0.418 439 K N 1.712 122.051 120.400 -0.102 0.000 2.026 439 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 439 K C 2.152 178.632 176.600 -0.200 0.000 1.048 439 K CA 1.523 57.723 56.287 -0.144 0.000 0.929 439 K CB -0.138 32.222 32.500 -0.233 0.000 0.713 439 K HN 0.288 nan 8.250 nan 0.000 0.439 440 L N 0.931 121.982 121.223 -0.287 0.000 2.141 440 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 440 L C 2.262 179.057 176.870 -0.126 0.000 1.094 440 L CA 1.183 55.890 54.840 -0.221 0.000 0.763 440 L CB -0.313 41.608 42.059 -0.230 0.000 0.908 440 L HN 0.269 nan 8.230 nan 0.000 0.437 441 E N 0.104 120.237 120.200 -0.111 0.000 2.268 441 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 441 E C 1.573 178.138 176.600 -0.058 0.000 0.995 441 E CA 0.600 56.954 56.400 -0.076 0.000 0.836 441 E CB -0.079 29.576 29.700 -0.075 0.000 0.763 441 E HN 0.585 nan 8.360 nan 0.000 0.491 442 G N 1.579 110.343 108.800 -0.060 0.000 2.166 442 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 442 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 442 G C 0.867 175.749 174.900 -0.029 0.000 0.986 442 G CA 1.053 46.127 45.100 -0.043 0.000 0.683 442 G HN 0.273 nan 8.290 nan 0.000 0.527 443 K N -1.026 119.358 120.400 -0.026 0.000 2.323 443 K HA 0.324 4.643 4.320 -0.000 0.000 0.197 443 K C 0.680 177.275 176.600 -0.008 0.000 1.043 443 K CA 0.687 56.964 56.287 -0.017 0.000 0.997 443 K CB 0.755 33.244 32.500 -0.018 0.000 0.807 443 K HN 0.301 nan 8.250 nan 0.000 0.497 444 V N 3.945 123.859 119.914 0.001 0.000 2.417 444 V HA 0.226 4.346 4.120 -0.000 0.000 0.291 444 V C -2.355 173.750 176.094 0.018 0.000 1.024 444 V CA -2.146 60.166 62.300 0.020 0.000 0.861 444 V CB 1.258 33.113 31.823 0.054 0.000 0.985 444 V HN 0.088 nan 8.190 nan 0.000 0.436 445 P HA 0.407 nan 4.420 nan 0.000 0.276 445 P C -0.941 176.338 177.300 -0.036 0.000 1.235 445 P CA -0.159 62.916 63.100 -0.042 0.000 0.772 445 P CB 0.846 32.497 31.700 -0.082 0.000 0.871 446 M N 2.081 121.666 119.600 -0.025 0.000 2.518 446 M HA 0.343 4.823 4.480 -0.000 0.000 0.300 446 M C 0.382 176.670 176.300 -0.019 0.000 1.175 446 M CA -0.810 54.534 55.300 0.072 0.000 0.890 446 M CB 2.222 34.975 32.600 0.255 0.000 1.710 446 M HN 0.349 nan 8.290 nan 0.000 0.453 447 H N 0.803 119.946 119.070 0.122 0.000 2.546 447 H HA 0.116 4.672 4.556 -0.000 0.000 0.365 447 H C 0.462 175.841 175.328 0.085 0.000 1.220 447 H CA -0.075 56.019 56.048 0.075 0.000 1.386 447 H CB 1.192 30.978 29.762 0.039 0.000 1.510 447 H HN 0.539 nan 8.280 nan 0.000 0.591 448 K N 1.127 121.629 120.400 0.170 0.000 2.057 448 K HA -0.140 4.179 4.320 -0.000 0.000 0.207 448 K C 1.935 178.571 176.600 0.060 0.000 1.049 448 K CA 1.221 57.559 56.287 0.085 0.000 0.931 448 K CB -0.582 31.953 32.500 0.058 0.000 0.714 448 K HN 0.409 nan 8.250 nan 0.000 0.440 449 L N -0.078 121.184 121.223 0.066 0.000 2.027 449 L HA 0.040 4.380 4.340 -0.000 0.000 0.206 449 L C 2.121 178.973 176.870 -0.030 0.000 1.074 449 L CA 1.614 56.453 54.840 -0.002 0.000 0.745 449 L CB -0.909 41.141 42.059 -0.016 0.000 0.898 449 L HN 0.264 nan 8.230 nan 0.000 0.433 450 F N 0.026 119.901 119.950 -0.125 0.000 2.091 450 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 450 F C 2.139 177.877 175.800 -0.104 0.000 1.103 450 F CA 1.951 59.851 58.000 -0.168 0.000 1.228 450 F CB -0.577 38.397 39.000 -0.043 0.000 0.984 450 F HN 0.069 nan 8.300 nan 0.000 0.477 451 L N -0.139 121.046 121.223 -0.063 0.000 2.083 451 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 451 L C 2.526 179.341 176.870 -0.090 0.000 1.083 451 L CA 1.830 56.611 54.840 -0.098 0.000 0.752 451 L CB -0.729 41.333 42.059 0.005 0.000 0.899 451 L HN 0.240 nan 8.230 nan 0.000 0.433 452 E N -0.132 120.014 120.200 -0.090 0.000 2.106 452 E HA -0.219 4.130 4.350 -0.000 0.000 0.192 452 E C 2.242 178.760 176.600 -0.136 0.000 0.984 452 E CA 1.002 57.351 56.400 -0.085 0.000 0.806 452 E CB 0.155 29.810 29.700 -0.074 0.000 0.750 452 E HN 0.332 nan 8.360 nan 0.000 0.458 453 M N 0.209 119.639 119.600 -0.282 0.000 2.419 453 M HA -0.031 4.448 4.480 -0.000 0.000 0.264 453 M C 2.140 178.367 176.300 -0.122 0.000 1.082 453 M CA 0.801 55.848 55.300 -0.421 0.000 1.119 453 M CB -0.417 31.493 32.600 -1.150 0.000 1.398 453 M HN 0.213 nan 8.290 nan 0.000 0.453 454 L N -0.530 120.627 121.223 -0.110 0.000 2.072 454 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 454 L C 2.468 179.372 176.870 0.057 0.000 1.079 454 L CA 0.899 55.785 54.840 0.076 0.000 0.752 454 L CB -0.429 41.635 42.059 0.008 0.000 0.906 454 L HN 0.177 nan 8.230 nan 0.000 0.436 455 E N 0.577 120.800 120.200 0.039 0.000 2.058 455 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 455 E C 2.155 178.747 176.600 -0.013 0.000 0.997 455 E CA 1.582 57.994 56.400 0.019 0.000 0.801 455 E CB -0.190 29.537 29.700 0.045 0.000 0.746 455 E HN 0.368 nan 8.360 nan 0.000 0.450 456 A N 0.917 123.745 122.820 0.015 0.000 1.917 456 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 456 A C 2.059 179.688 177.584 0.075 0.000 1.182 456 A CA 2.005 54.066 52.037 0.041 0.000 0.633 456 A CB -0.455 18.578 19.000 0.055 0.000 0.819 456 A HN 0.094 nan 8.150 nan 0.000 0.448 457 K N -0.520 119.943 120.400 0.105 0.000 2.021 457 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 457 K C 1.148 177.746 176.600 -0.003 0.000 1.047 457 K CA 0.476 56.822 56.287 0.097 0.000 0.943 457 K CB -0.757 31.840 32.500 0.162 0.000 0.725 457 K HN 0.334 nan 8.250 nan 0.000 0.439 458 V N 0.000 119.853 119.914 -0.102 0.000 2.409 458 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 458 V CA 0.000 62.158 62.300 -0.237 0.000 1.235 458 V CB 0.000 31.434 31.823 -0.649 0.000 1.184 458 V HN 0.000 nan 8.190 nan 0.000 0.556