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 3ih6_1_F DATA FIRST_RESID 255 DATA SEQUENCE SNAYTVEPVX XXXXXXXXXX XXGTPLVAAX YHLPAAGSPD FVGLDLAATI DATA SEQUENCE LADTPSSRLY HALVPTKLAS GVFGFTXDQL DPGLAXFGAQ LQPGXDQDKA DATA SEQUENCE LQTLTATLES LSSKPFSQEE LERARSKWLT AWQQTYADPE KVGVALSEAI DATA SEQUENCE ASGDWRLFFL QRDRVREAKL DDVQRAAVAY LVRSNRTEGR YIPT 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 255 S HA 0.000 nan 4.470 nan 0.000 0.327 255 S C 0.000 174.663 174.600 0.106 0.000 1.055 255 S CA 0.000 58.248 58.200 0.079 0.000 1.107 255 S CB 0.000 63.255 63.200 0.093 0.000 0.593 256 N N 0.899 119.648 118.700 0.082 0.000 2.491 256 N HA 0.757 5.497 4.740 -0.001 0.000 0.274 256 N C -1.295 174.191 175.510 -0.040 0.000 1.023 256 N CA -0.006 53.118 53.050 0.123 0.000 0.902 256 N CB 2.042 40.686 38.487 0.262 0.000 1.267 256 N HN 0.643 nan 8.380 nan 0.000 0.503 257 A N 2.161 124.782 122.820 -0.331 0.000 2.427 257 A HA 0.652 4.972 4.320 -0.001 0.000 0.298 257 A C -2.049 175.452 177.584 -0.139 0.000 1.036 257 A CA -0.426 51.512 52.037 -0.164 0.000 0.701 257 A CB 0.952 19.880 19.000 -0.120 0.000 1.250 257 A HN 0.617 nan 8.150 nan 0.000 0.412 258 Y N 1.080 121.381 120.300 0.000 0.000 2.298 258 Y HA 0.555 5.105 4.550 -0.001 0.000 0.322 258 Y C -0.565 175.413 175.900 0.130 0.000 1.138 258 Y CA -0.249 57.922 58.100 0.120 0.000 1.127 258 Y CB 2.207 40.769 38.460 0.170 0.000 1.178 258 Y HN 0.648 nan 8.280 nan 0.000 0.428 259 T N 5.648 120.433 114.554 0.384 0.000 2.879 259 T HA 0.662 5.011 4.350 -0.001 0.000 0.290 259 T C -0.660 174.292 174.700 0.420 0.000 0.993 259 T CA -0.620 61.684 62.100 0.340 0.000 0.975 259 T CB 1.068 70.082 68.868 0.244 0.000 0.981 259 T HN 0.508 nan 8.240 nan 0.000 0.439 260 V N 0.595 120.733 119.914 0.374 0.000 3.158 260 V HA 0.797 4.916 4.120 -0.001 0.000 0.315 260 V C -0.221 176.077 176.094 0.340 0.000 1.148 260 V CA -1.434 61.061 62.300 0.325 0.000 1.042 260 V CB 1.755 33.730 31.823 0.253 0.000 1.101 260 V HN 0.946 nan 8.190 nan 0.000 0.448 261 E N 1.725 122.062 120.200 0.229 0.000 2.301 261 E HA 0.434 4.783 4.350 -0.001 0.000 0.275 261 E C -2.418 174.272 176.600 0.150 0.000 1.030 261 E CA -1.915 54.613 56.400 0.214 0.000 0.852 261 E CB 0.947 30.708 29.700 0.102 0.000 1.060 261 E HN 0.633 nan 8.360 nan 0.000 0.401 262 P HA 0.037 nan 4.420 nan 0.000 0.252 262 P C -0.710 176.631 177.300 0.068 0.000 1.694 262 P CA 0.192 63.344 63.100 0.088 0.000 1.163 262 P CB 0.153 31.899 31.700 0.076 0.000 1.934 278 T N 1.693 116.286 114.554 0.065 0.000 2.733 278 T HA 0.763 5.113 4.350 -0.001 0.000 0.294 278 T C -2.499 172.246 174.700 0.074 0.000 0.956 278 T CA -1.450 60.696 62.100 0.076 0.000 0.987 278 T CB 0.618 69.556 68.868 0.116 0.000 0.920 278 T HN 0.287 nan 8.240 nan 0.000 0.470 279 P HA 0.542 nan 4.420 nan 0.000 0.271 279 P C -0.944 176.422 177.300 0.110 0.000 1.216 279 P CA -0.368 62.730 63.100 -0.003 0.000 0.776 279 P CB 0.767 32.453 31.700 -0.023 0.000 0.881 280 L N 2.544 123.868 121.223 0.168 0.000 2.388 280 L HA 0.654 4.993 4.340 -0.001 0.000 0.264 280 L C -0.334 176.652 176.870 0.193 0.000 0.998 280 L CA -0.889 54.095 54.840 0.240 0.000 0.817 280 L CB 2.277 44.559 42.059 0.373 0.000 1.338 280 L HN 0.161 nan 8.230 nan 0.000 0.414 281 V N -0.785 119.223 119.914 0.157 0.000 2.823 281 V HA 1.061 5.181 4.120 -0.001 0.000 0.312 281 V C -0.554 175.594 176.094 0.090 0.000 1.072 281 V CA -0.687 61.678 62.300 0.108 0.000 0.937 281 V CB 1.540 33.394 31.823 0.052 0.000 1.013 281 V HN 0.913 nan 8.190 nan 0.000 0.430 282 A N 2.313 125.191 122.820 0.097 0.000 2.515 282 A HA 1.069 5.388 4.320 -0.001 0.000 0.298 282 A C -0.294 177.345 177.584 0.090 0.000 1.059 282 A CA -0.177 51.917 52.037 0.095 0.000 0.698 282 A CB 1.792 20.917 19.000 0.207 0.000 1.289 282 A HN 2.326 nan 8.150 nan 0.000 0.404 286 H N 3.333 122.568 119.070 0.275 0.000 2.848 286 H HA 0.309 4.864 4.556 -0.001 0.000 0.341 286 H C -0.297 175.198 175.328 0.278 0.000 1.060 286 H CA -0.341 55.849 56.048 0.237 0.000 1.444 286 H CB 0.952 30.832 29.762 0.197 0.000 1.446 286 H HN 0.339 nan 8.280 nan 0.000 0.583 287 L N 4.673 126.068 121.223 0.286 0.000 2.456 287 L HA 0.243 4.583 4.340 -0.001 0.000 0.257 287 L C -1.816 175.131 176.870 0.128 0.000 1.162 287 L CA -2.099 52.839 54.840 0.164 0.000 0.808 287 L CB 0.125 42.303 42.059 0.198 0.000 1.136 287 L HN 0.498 nan 8.230 nan 0.000 0.466 288 P HA 0.146 nan 4.420 nan 0.000 0.274 288 P C -0.879 176.509 177.300 0.146 0.000 1.246 288 P CA -0.587 62.495 63.100 -0.031 0.000 0.795 288 P CB 0.429 31.944 31.700 -0.309 0.000 1.006 289 A N 1.053 123.927 122.820 0.091 0.000 2.587 289 A HA 0.248 4.567 4.320 -0.001 0.000 0.233 289 A C 1.720 179.202 177.584 -0.170 0.000 1.049 289 A CA 0.543 52.574 52.037 -0.011 0.000 0.754 289 A CB -0.736 18.268 19.000 0.007 0.000 0.977 289 A HN 0.609 nan 8.150 nan 0.000 0.509 290 A N 2.502 125.066 122.820 -0.425 0.000 1.978 290 A HA 0.075 4.394 4.320 -0.001 0.000 0.220 290 A C 2.063 179.362 177.584 -0.476 0.000 1.170 290 A CA 2.075 53.541 52.037 -0.952 0.000 0.636 290 A CB -0.850 17.724 19.000 -0.711 0.000 0.810 290 A HN 1.521 nan 8.150 nan 0.000 0.448 291 G N -0.882 107.787 108.800 -0.219 0.000 2.920 291 G HA2 0.215 4.175 3.960 -0.001 0.000 0.208 291 G HA3 0.215 4.175 3.960 -0.001 0.000 0.208 291 G C 0.799 175.675 174.900 -0.039 0.000 1.159 291 G CA 0.735 45.772 45.100 -0.105 0.000 0.784 291 G HN 0.559 nan 8.290 nan 0.000 0.535 292 S N 0.696 116.391 115.700 -0.008 0.000 2.564 292 S HA 0.315 4.785 4.470 -0.001 0.000 0.278 292 S C -1.433 173.203 174.600 0.060 0.000 1.333 292 S CA -1.048 57.179 58.200 0.045 0.000 1.048 292 S CB 1.556 64.805 63.200 0.081 0.000 0.900 292 S HN -0.022 nan 8.310 nan 0.000 0.505 293 P HA 0.183 nan 4.420 nan 0.000 0.249 293 P C -0.063 177.256 177.300 0.032 0.000 1.241 293 P CA 0.293 63.410 63.100 0.027 0.000 0.781 293 P CB 0.096 31.803 31.700 0.011 0.000 1.088 294 D N -2.004 118.428 120.400 0.054 0.000 2.366 294 D HA 0.036 4.676 4.640 -0.001 0.000 0.205 294 D C 1.345 177.627 176.300 -0.030 0.000 1.022 294 D CA 0.110 54.122 54.000 0.021 0.000 0.868 294 D CB -0.299 40.534 40.800 0.055 0.000 0.953 294 D HN 0.087 nan 8.370 nan 0.000 0.514 295 F N 1.776 121.654 119.950 -0.119 0.000 2.069 295 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 295 F C 2.143 177.889 175.800 -0.090 0.000 1.113 295 F CA 1.207 59.139 58.000 -0.113 0.000 1.214 295 F CB -0.351 38.613 39.000 -0.060 0.000 0.978 295 F HN -0.241 nan 8.300 nan 0.000 0.474 296 V N 0.522 120.405 119.914 -0.051 0.000 2.392 296 V HA -0.274 3.846 4.120 -0.001 0.000 0.249 296 V C 2.710 178.647 176.094 -0.263 0.000 1.059 296 V CA 1.899 64.060 62.300 -0.232 0.000 1.051 296 V CB -1.589 30.084 31.823 -0.250 0.000 0.658 296 V HN 0.596 nan 8.190 nan 0.000 0.455 297 G N -0.382 108.317 108.800 -0.169 0.000 2.491 297 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 297 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 297 G C 1.540 176.375 174.900 -0.108 0.000 1.180 297 G CA 1.269 46.303 45.100 -0.109 0.000 0.774 297 G HN 0.431 nan 8.290 nan 0.000 0.562 298 L N 0.476 121.599 121.223 -0.167 0.000 2.027 298 L HA 0.010 4.350 4.340 -0.001 0.000 0.206 298 L C 2.500 179.286 176.870 -0.140 0.000 1.074 298 L CA 1.793 56.550 54.840 -0.138 0.000 0.745 298 L CB -0.513 41.426 42.059 -0.201 0.000 0.898 298 L HN 0.108 nan 8.230 nan 0.000 0.433 299 D N -0.587 119.652 120.400 -0.269 0.000 2.127 299 D HA -0.242 4.397 4.640 -0.001 0.000 0.190 299 D C 2.266 178.546 176.300 -0.033 0.000 1.000 299 D CA 1.642 55.557 54.000 -0.142 0.000 0.839 299 D CB -0.272 40.465 40.800 -0.105 0.000 0.955 299 D HN 0.213 nan 8.370 nan 0.000 0.446 300 L N 0.020 121.179 121.223 -0.106 0.000 2.083 300 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 300 L C 2.516 179.304 176.870 -0.136 0.000 1.083 300 L CA 1.129 55.901 54.840 -0.113 0.000 0.752 300 L CB -0.495 41.444 42.059 -0.200 0.000 0.899 300 L HN 0.010 nan 8.230 nan 0.000 0.433 301 A N 0.321 123.083 122.820 -0.097 0.000 1.883 301 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 301 A C 2.580 180.196 177.584 0.054 0.000 1.186 301 A CA 1.834 53.846 52.037 -0.041 0.000 0.624 301 A CB -0.800 18.321 19.000 0.201 0.000 0.822 301 A HN 0.394 nan 8.150 nan 0.000 0.444 302 A N -0.978 121.928 122.820 0.144 0.000 1.940 302 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 302 A C 2.296 179.970 177.584 0.150 0.000 1.176 302 A CA 2.439 54.649 52.037 0.289 0.000 0.631 302 A CB -1.268 17.795 19.000 0.106 0.000 0.814 302 A HN 0.469 nan 8.150 nan 0.000 0.446 303 T N 0.287 114.863 114.554 0.036 0.000 2.701 303 T HA -0.087 4.262 4.350 -0.001 0.000 0.263 303 T C 1.806 176.480 174.700 -0.043 0.000 1.040 303 T CA 1.471 63.570 62.100 -0.001 0.000 1.147 303 T CB -0.436 68.432 68.868 -0.000 0.000 0.865 303 T HN 0.430 nan 8.240 nan 0.000 0.426 304 I N 0.877 121.360 120.570 -0.144 0.000 2.248 304 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 304 I C 2.190 178.275 176.117 -0.052 0.000 1.107 304 I CA 1.326 62.504 61.300 -0.204 0.000 1.373 304 I CB -0.394 37.253 38.000 -0.588 0.000 1.055 304 I HN 0.207 nan 8.210 nan 0.000 0.418 305 L N -0.246 120.983 121.223 0.009 0.000 2.179 305 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 305 L C 2.163 179.056 176.870 0.039 0.000 1.096 305 L CA 1.140 55.999 54.840 0.031 0.000 0.779 305 L CB -0.303 41.727 42.059 -0.049 0.000 0.922 305 L HN 0.246 nan 8.230 nan 0.000 0.443 306 A N -2.275 120.590 122.820 0.075 0.000 2.548 306 A HA 0.108 4.428 4.320 -0.001 0.000 0.236 306 A C -0.061 177.551 177.584 0.047 0.000 1.246 306 A CA -0.234 51.847 52.037 0.073 0.000 0.993 306 A CB 0.268 19.336 19.000 0.113 0.000 1.209 306 A HN 0.192 nan 8.150 nan 0.000 0.570 307 D N 1.422 121.839 120.400 0.029 0.000 2.233 307 D HA 0.497 5.136 4.640 -0.001 0.000 0.240 307 D C 0.103 176.405 176.300 0.004 0.000 1.074 307 D CA 1.512 55.524 54.000 0.020 0.000 0.838 307 D CB 0.727 41.531 40.800 0.007 0.000 1.124 307 D HN 0.657 nan 8.370 nan 0.000 0.475 308 T N 0.656 115.206 114.554 -0.006 0.000 0.541 308 T HA -0.118 4.231 4.350 -0.001 0.000 0.774 308 T C -2.117 172.450 174.700 -0.221 0.000 0.992 308 T CA -0.491 61.559 62.100 -0.084 0.000 4.077 308 T CB -1.383 67.442 68.868 -0.071 0.000 2.303 308 T HN 0.287 nan 8.240 nan 0.000 0.398 309 P HA 0.027 nan 4.420 nan 0.000 0.221 309 P C 1.465 178.574 177.300 -0.318 0.000 1.145 309 P CA 1.439 64.002 63.100 -0.895 0.000 0.795 309 P CB -0.109 31.175 31.700 -0.694 0.000 0.775 310 S N -1.176 114.442 115.700 -0.137 0.000 2.562 310 S HA 0.013 4.483 4.470 -0.001 0.000 0.221 310 S C 0.979 175.585 174.600 0.010 0.000 0.975 310 S CA 0.104 58.284 58.200 -0.032 0.000 0.918 310 S CB -0.681 62.492 63.200 -0.046 0.000 0.772 310 S HN 0.287 nan 8.310 nan 0.000 0.531 311 S N 1.670 117.391 115.700 0.035 0.000 2.585 311 S HA 0.267 4.737 4.470 -0.001 0.000 0.273 311 S C 1.226 175.889 174.600 0.106 0.000 1.339 311 S CA -0.728 57.508 58.200 0.059 0.000 1.028 311 S CB 0.700 63.941 63.200 0.068 0.000 0.906 311 S HN 0.077 nan 8.310 nan 0.000 0.528 312 R N 1.209 121.753 120.500 0.073 0.000 2.105 312 R HA -0.021 4.318 4.340 -0.001 0.000 0.239 312 R C 2.021 178.369 176.300 0.081 0.000 1.135 312 R CA 1.418 57.559 56.100 0.067 0.000 0.967 312 R CB -1.633 28.692 30.300 0.041 0.000 0.861 312 R HN 0.762 nan 8.270 nan 0.000 0.442 313 L N -1.132 120.124 121.223 0.055 0.000 2.044 313 L HA -0.143 4.197 4.340 -0.001 0.000 0.205 313 L C 2.429 179.350 176.870 0.085 0.000 1.075 313 L CA 1.184 56.041 54.840 0.028 0.000 0.747 313 L CB -0.632 41.411 42.059 -0.026 0.000 0.903 313 L HN 0.079 nan 8.230 nan 0.000 0.435 314 Y N -0.035 120.283 120.300 0.030 0.000 2.070 314 Y HA -0.384 4.166 4.550 -0.001 0.000 0.280 314 Y C 2.988 178.921 175.900 0.055 0.000 1.148 314 Y CA 2.079 60.205 58.100 0.043 0.000 1.125 314 Y CB -0.337 38.157 38.460 0.057 0.000 0.975 314 Y HN 0.170 nan 8.280 nan 0.000 0.492 315 H N -0.210 119.029 119.070 0.281 0.000 2.390 315 H HA -0.189 4.367 4.556 -0.001 0.000 0.298 315 H C 2.029 177.391 175.328 0.057 0.000 1.106 315 H CA 1.468 57.623 56.048 0.177 0.000 1.297 315 H CB -0.077 29.756 29.762 0.119 0.000 1.375 315 H HN 0.535 nan 8.280 nan 0.000 0.509 316 A N -0.016 122.874 122.820 0.116 0.000 2.016 316 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 316 A C 2.479 180.035 177.584 -0.046 0.000 1.162 316 A CA 0.654 52.712 52.037 0.034 0.000 0.662 316 A CB -0.115 18.905 19.000 0.034 0.000 0.812 316 A HN 0.382 nan 8.150 nan 0.000 0.450 317 L N -1.857 119.313 121.223 -0.088 0.000 2.609 317 L HA 0.109 4.448 4.340 -0.001 0.000 0.230 317 L C 1.948 178.706 176.870 -0.187 0.000 1.064 317 L CA 0.153 54.920 54.840 -0.122 0.000 0.873 317 L CB 0.401 42.392 42.059 -0.112 0.000 1.139 317 L HN 0.162 nan 8.230 nan 0.000 0.490 318 V N 0.072 119.802 119.914 -0.307 0.000 2.490 318 V HA 0.053 4.173 4.120 -0.001 0.000 0.238 318 V C -0.608 175.349 176.094 -0.229 0.000 1.056 318 V CA 0.794 62.862 62.300 -0.387 0.000 1.075 318 V CB -1.274 30.006 31.823 -0.905 0.000 0.746 318 V HN 0.210 nan 8.190 nan 0.000 0.479 319 P HA -0.149 nan 4.420 nan 0.000 0.218 319 P C 1.631 178.869 177.300 -0.104 0.000 1.148 319 P CA 2.039 65.072 63.100 -0.113 0.000 0.822 319 P CB -0.443 31.174 31.700 -0.139 0.000 0.784 320 T N -3.573 110.909 114.554 -0.121 0.000 3.051 320 T HA 0.049 4.399 4.350 -0.001 0.000 0.269 320 T C 1.319 175.978 174.700 -0.069 0.000 1.127 320 T CA 1.522 63.571 62.100 -0.085 0.000 1.107 320 T CB -1.261 67.560 68.868 -0.078 0.000 0.898 320 T HN 0.335 nan 8.240 nan 0.000 0.517 321 K N -0.364 119.988 120.400 -0.081 0.000 3.230 321 K HA -0.124 4.195 4.320 -0.001 0.000 0.285 321 K C 0.912 177.480 176.600 -0.054 0.000 1.196 321 K CA 1.091 57.340 56.287 -0.062 0.000 0.838 321 K CB -2.876 29.599 32.500 -0.041 0.000 1.262 321 K HN 0.397 nan 8.250 nan 0.000 0.492 322 L N -1.522 119.662 121.223 -0.065 0.000 2.477 322 L HA 0.624 4.963 4.340 -0.001 0.000 0.220 322 L C 1.252 178.095 176.870 -0.046 0.000 1.106 322 L CA 1.685 56.495 54.840 -0.050 0.000 0.851 322 L CB 0.537 42.566 42.059 -0.051 0.000 0.994 322 L HN 1.109 nan 8.230 nan 0.000 0.462 323 A N -2.577 120.204 122.820 -0.066 0.000 2.610 323 A HA 0.543 4.863 4.320 -0.001 0.000 0.291 323 A C 0.408 177.952 177.584 -0.066 0.000 1.086 323 A CA 0.167 52.175 52.037 -0.050 0.000 0.677 323 A CB 0.752 19.721 19.000 -0.053 0.000 1.278 323 A HN -0.230 nan 8.150 nan 0.000 0.414 324 S N -0.940 114.752 115.700 -0.014 0.000 2.503 324 S HA 0.472 4.942 4.470 -0.001 0.000 0.215 324 S C 0.667 175.279 174.600 0.020 0.000 1.003 324 S CA 1.101 59.301 58.200 0.001 0.000 0.910 324 S CB -0.018 63.212 63.200 0.049 0.000 0.790 324 S HN 2.102 nan 8.310 nan 0.000 0.514 325 G N 0.189 109.017 108.800 0.047 0.000 2.547 325 G HA2 0.497 4.456 3.960 -0.001 0.000 0.291 325 G HA3 0.497 4.456 3.960 -0.001 0.000 0.291 325 G C -1.422 173.534 174.900 0.093 0.000 1.471 325 G CA -0.052 45.120 45.100 0.120 0.000 0.798 325 G HN 0.792 nan 8.290 nan 0.000 0.504 326 V N -1.452 118.517 119.914 0.092 0.000 2.962 326 V HA 0.978 5.098 4.120 -0.001 0.000 0.313 326 V C -0.780 175.254 176.094 -0.100 0.000 1.099 326 V CA -1.264 61.014 62.300 -0.038 0.000 0.971 326 V CB 1.410 33.215 31.823 -0.029 0.000 1.028 326 V HN 1.561 nan 8.190 nan 0.000 0.430 327 F N 0.186 119.949 119.950 -0.313 0.000 2.613 327 F HA 1.057 5.584 4.527 -0.001 0.000 0.314 327 F C -0.065 175.583 175.800 -0.253 0.000 1.075 327 F CA -0.705 57.007 58.000 -0.480 0.000 0.945 327 F CB 1.774 40.242 39.000 -0.886 0.000 1.310 327 F HN 0.965 nan 8.300 nan 0.000 0.467 328 G N 1.284 109.888 108.800 -0.326 0.000 2.740 328 G HA2 0.656 4.616 3.960 -0.001 0.000 0.296 328 G HA3 0.656 4.616 3.960 -0.001 0.000 0.296 328 G C -2.354 172.113 174.900 -0.722 0.000 1.439 328 G CA -0.759 44.123 45.100 -0.364 0.000 1.066 328 G HN 0.580 nan 8.290 nan 0.000 0.527 329 F N 1.073 120.896 119.950 -0.212 0.000 2.569 329 F HA 0.664 5.191 4.527 -0.001 0.000 0.312 329 F C 0.733 176.425 175.800 -0.180 0.000 1.109 329 F CA -0.709 57.230 58.000 -0.101 0.000 0.919 329 F CB 3.040 42.045 39.000 0.009 0.000 1.211 329 F HN 0.633 nan 8.300 nan 0.000 0.446 333 Q N 0.312 120.152 119.800 0.067 0.000 2.439 333 Q HA -0.016 4.323 4.340 -0.001 0.000 0.211 333 Q C 0.486 176.494 176.000 0.014 0.000 0.978 333 Q CA 0.682 56.503 55.803 0.030 0.000 0.897 333 Q CB 0.364 29.113 28.738 0.018 0.000 0.956 333 Q HN 0.343 nan 8.270 nan 0.000 0.483 334 L N 0.780 122.013 121.223 0.017 0.000 2.400 334 L HA 0.402 4.742 4.340 -0.001 0.000 0.264 334 L C -0.116 176.748 176.870 -0.010 0.000 1.061 334 L CA -0.706 54.134 54.840 -0.000 0.000 0.799 334 L CB 1.223 43.281 42.059 -0.002 0.000 1.240 334 L HN -0.006 nan 8.230 nan 0.000 0.461 335 D N 1.607 121.993 120.400 -0.023 0.000 2.476 335 D HA 0.314 4.953 4.640 -0.001 0.000 0.251 335 D C -2.414 173.854 176.300 -0.053 0.000 1.291 335 D CA -0.975 53.004 54.000 -0.035 0.000 0.939 335 D CB 1.781 42.571 40.800 -0.018 0.000 1.221 335 D HN 0.354 nan 8.370 nan 0.000 0.567 336 P HA 0.351 nan 4.420 nan 0.000 0.277 336 P C 0.348 177.562 177.300 -0.143 0.000 1.240 336 P CA -0.404 62.592 63.100 -0.173 0.000 0.798 336 P CB 0.895 32.355 31.700 -0.400 0.000 0.979 337 G N 1.182 109.947 108.800 -0.059 0.000 2.491 337 G HA2 0.441 4.400 3.960 -0.001 0.000 0.238 337 G HA3 0.441 4.400 3.960 -0.001 0.000 0.238 337 G C -0.573 174.348 174.900 0.034 0.000 1.277 337 G CA -0.441 44.676 45.100 0.029 0.000 0.851 337 G HN 0.473 nan 8.290 nan 0.000 0.573 338 L N 0.735 122.008 121.223 0.082 0.000 2.409 338 L HA 0.689 5.028 4.340 -0.001 0.000 0.262 338 L C 0.405 177.343 176.870 0.112 0.000 0.992 338 L CA -1.078 53.833 54.840 0.118 0.000 0.817 338 L CB 2.133 44.254 42.059 0.102 0.000 1.350 338 L HN 0.702 nan 8.230 nan 0.000 0.411 342 G N 0.390 108.529 108.800 -1.100 0.000 2.682 342 G HA2 0.909 4.868 3.960 -0.001 0.000 0.290 342 G HA3 0.909 4.868 3.960 -0.001 0.000 0.290 342 G C -2.218 172.125 174.900 -0.928 0.000 1.425 342 G CA -0.492 43.868 45.100 -1.233 0.000 0.807 342 G HN 1.017 nan 8.290 nan 0.000 0.482 343 A N -0.180 122.451 122.820 -0.316 0.000 2.414 343 A HA 0.771 5.091 4.320 -0.001 0.000 0.306 343 A C -0.424 177.250 177.584 0.151 0.000 1.054 343 A CA -0.625 51.371 52.037 -0.069 0.000 0.724 343 A CB 1.608 20.572 19.000 -0.061 0.000 1.267 343 A HN 0.999 nan 8.150 nan 0.000 0.418 344 Q N 2.211 122.139 119.800 0.214 0.000 2.271 344 Q HA 0.756 5.095 4.340 -0.001 0.000 0.258 344 Q C -1.189 174.888 176.000 0.129 0.000 0.936 344 Q CA -0.580 55.362 55.803 0.231 0.000 0.909 344 Q CB 1.196 30.119 28.738 0.307 0.000 1.253 344 Q HN 0.626 nan 8.270 nan 0.000 0.440 345 L N 0.678 121.963 121.223 0.102 0.000 2.347 345 L HA 0.461 4.801 4.340 -0.001 0.000 0.268 345 L C 0.364 177.264 176.870 0.050 0.000 1.019 345 L CA -1.466 53.407 54.840 0.055 0.000 0.806 345 L CB 1.271 43.351 42.059 0.035 0.000 1.339 345 L HN 0.626 nan 8.230 nan 0.000 0.463 346 Q N 0.442 120.259 119.800 0.028 0.000 2.212 346 Q HA 0.248 4.588 4.340 -0.001 0.000 0.238 346 Q C -1.619 174.389 176.000 0.013 0.000 0.955 346 Q CA -1.695 54.122 55.803 0.023 0.000 0.906 346 Q CB 0.927 29.674 28.738 0.014 0.000 1.215 346 Q HN 0.298 nan 8.270 nan 0.000 0.478 347 P HA -0.229 nan 4.420 nan 0.000 0.222 347 P C 0.399 177.695 177.300 -0.007 0.000 1.155 347 P CA 1.717 64.816 63.100 -0.002 0.000 0.890 347 P CB 0.070 31.770 31.700 0.000 0.000 0.790 351 Q N 2.366 122.164 119.800 -0.003 0.000 2.119 351 Q HA -0.123 4.217 4.340 -0.001 0.000 0.201 351 Q C 1.344 177.345 176.000 0.003 0.000 0.972 351 Q CA 2.066 57.871 55.803 0.002 0.000 0.847 351 Q CB -0.423 28.317 28.738 0.003 0.000 0.903 351 Q HN 0.536 nan 8.270 nan 0.000 0.433 352 D N -0.400 120.000 120.400 -0.000 0.000 2.178 352 D HA -0.045 4.594 4.640 -0.001 0.000 0.202 352 D C 1.875 178.173 176.300 -0.003 0.000 0.974 352 D CA 1.479 55.479 54.000 -0.000 0.000 0.841 352 D CB 0.061 40.860 40.800 -0.002 0.000 0.953 352 D HN 0.547 nan 8.370 nan 0.000 0.478 353 K N 0.513 120.909 120.400 -0.006 0.000 2.116 353 K HA 0.082 4.402 4.320 -0.001 0.000 0.203 353 K C 1.798 178.390 176.600 -0.013 0.000 1.052 353 K CA 1.150 57.431 56.287 -0.010 0.000 0.952 353 K CB -0.180 32.313 32.500 -0.012 0.000 0.729 353 K HN 0.003 nan 8.250 nan 0.000 0.446 354 A N 0.716 123.529 122.820 -0.012 0.000 1.898 354 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 354 A C 2.028 179.603 177.584 -0.014 0.000 1.181 354 A CA 1.358 53.385 52.037 -0.016 0.000 0.620 354 A CB -0.689 18.304 19.000 -0.011 0.000 0.819 354 A HN 0.342 nan 8.150 nan 0.000 0.442 355 L N -0.239 120.982 121.223 -0.004 0.000 2.027 355 L HA -0.164 4.176 4.340 -0.001 0.000 0.206 355 L C 2.496 179.366 176.870 -0.001 0.000 1.074 355 L CA 2.386 57.227 54.840 0.002 0.000 0.745 355 L CB -1.006 41.059 42.059 0.010 0.000 0.898 355 L HN 0.561 nan 8.230 nan 0.000 0.433 356 Q N -0.840 118.958 119.800 -0.004 0.000 2.030 356 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 356 Q C 1.916 177.910 176.000 -0.010 0.000 0.986 356 Q CA 2.714 58.514 55.803 -0.005 0.000 0.843 356 Q CB -0.229 28.505 28.738 -0.006 0.000 0.904 356 Q HN 0.560 nan 8.270 nan 0.000 0.420 357 T N 2.374 116.919 114.554 -0.015 0.000 2.720 357 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 357 T C 1.974 176.657 174.700 -0.029 0.000 1.037 357 T CA 1.375 63.462 62.100 -0.022 0.000 1.144 357 T CB -0.444 68.409 68.868 -0.025 0.000 0.864 357 T HN 0.284 nan 8.240 nan 0.000 0.444 358 L N 1.176 122.381 121.223 -0.030 0.000 1.990 358 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 358 L C 2.879 179.728 176.870 -0.036 0.000 1.072 358 L CA 2.180 56.995 54.840 -0.042 0.000 0.755 358 L CB -0.794 41.242 42.059 -0.037 0.000 0.889 358 L HN 0.472 nan 8.230 nan 0.000 0.432 359 T N -2.978 111.577 114.554 0.001 0.000 2.777 359 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 359 T C 1.864 176.565 174.700 0.001 0.000 1.040 359 T CA 0.826 62.948 62.100 0.037 0.000 1.141 359 T CB -0.764 68.139 68.868 0.059 0.000 0.868 359 T HN 0.397 nan 8.240 nan 0.000 0.444 360 A N 1.676 124.487 122.820 -0.014 0.000 1.972 360 A HA -0.032 4.287 4.320 -0.001 0.000 0.219 360 A C 2.591 180.145 177.584 -0.051 0.000 1.169 360 A CA 2.041 54.062 52.037 -0.027 0.000 0.635 360 A CB -1.480 17.506 19.000 -0.022 0.000 0.810 360 A HN 0.564 nan 8.150 nan 0.000 0.446 361 T N 0.583 115.100 114.554 -0.061 0.000 2.674 361 T HA -0.103 4.247 4.350 -0.001 0.000 0.265 361 T C 1.806 176.423 174.700 -0.139 0.000 1.039 361 T CA 1.547 63.597 62.100 -0.085 0.000 1.150 361 T CB -0.390 68.432 68.868 -0.078 0.000 0.864 361 T HN 0.386 nan 8.240 nan 0.000 0.427 362 L N 0.501 121.616 121.223 -0.180 0.000 2.093 362 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 362 L C 2.257 178.995 176.870 -0.220 0.000 1.085 362 L CA 1.361 56.027 54.840 -0.291 0.000 0.755 362 L CB -0.443 41.379 42.059 -0.395 0.000 0.904 362 L HN 0.330 nan 8.230 nan 0.000 0.435 363 E N -0.861 119.269 120.200 -0.117 0.000 2.474 363 E HA 0.009 4.359 4.350 -0.001 0.000 0.195 363 E C 0.865 177.416 176.600 -0.082 0.000 1.039 363 E CA 0.314 56.671 56.400 -0.073 0.000 0.881 363 E CB 0.357 30.064 29.700 0.012 0.000 0.970 363 E HN 0.347 nan 8.360 nan 0.000 0.486 364 S N -0.263 115.375 115.700 -0.103 0.000 2.711 364 S HA 0.227 4.697 4.470 -0.001 0.000 0.247 364 S C 1.227 175.745 174.600 -0.136 0.000 1.079 364 S CA -0.416 57.725 58.200 -0.099 0.000 1.050 364 S CB -0.276 62.882 63.200 -0.070 0.000 0.885 364 S HN 0.115 nan 8.310 nan 0.000 0.498 365 L N 1.757 122.862 121.223 -0.197 0.000 2.261 365 L HA -0.112 4.228 4.340 -0.001 0.000 0.216 365 L C 2.909 179.631 176.870 -0.247 0.000 1.114 365 L CA 1.386 56.051 54.840 -0.292 0.000 0.777 365 L CB -0.790 40.979 42.059 -0.482 0.000 0.910 365 L HN 0.671 nan 8.230 nan 0.000 0.440 366 S N -1.439 114.156 115.700 -0.175 0.000 2.419 366 S HA -0.157 4.312 4.470 -0.001 0.000 0.233 366 S C 1.980 176.517 174.600 -0.106 0.000 1.016 366 S CA 1.492 59.614 58.200 -0.130 0.000 0.974 366 S CB -0.239 62.904 63.200 -0.095 0.000 0.786 366 S HN 0.381 nan 8.310 nan 0.000 0.492 367 S N 1.195 116.835 115.700 -0.101 0.000 2.458 367 S HA 0.223 4.693 4.470 -0.001 0.000 0.223 367 S C 0.145 174.698 174.600 -0.079 0.000 1.019 367 S CA 0.294 58.448 58.200 -0.077 0.000 0.937 367 S CB 0.018 63.180 63.200 -0.063 0.000 0.788 367 S HN 0.581 nan 8.310 nan 0.000 0.511 368 K N 1.837 122.173 120.400 -0.106 0.000 2.592 368 K HA 0.379 4.699 4.320 -0.001 0.000 0.212 368 K C -3.138 173.374 176.600 -0.145 0.000 1.013 368 K CA -1.654 54.575 56.287 -0.098 0.000 1.034 368 K CB 1.630 34.083 32.500 -0.079 0.000 1.292 368 K HN 0.044 nan 8.250 nan 0.000 0.521 369 P HA 0.189 nan 4.420 nan 0.000 0.276 369 P C -0.597 176.680 177.300 -0.039 0.000 1.244 369 P CA -0.621 62.382 63.100 -0.162 0.000 0.801 369 P CB 0.466 32.110 31.700 -0.092 0.000 1.006 370 F N 0.289 120.211 119.950 -0.046 0.000 2.572 370 F HA 0.133 4.660 4.527 -0.001 0.000 0.370 370 F C 1.597 177.372 175.800 -0.042 0.000 1.103 370 F CA -0.088 57.883 58.000 -0.047 0.000 1.286 370 F CB -0.385 38.586 39.000 -0.047 0.000 1.105 370 F HN 0.228 nan 8.300 nan 0.000 0.583 371 S N 2.023 117.821 115.700 0.164 0.000 2.672 371 S HA 0.244 4.714 4.470 -0.001 0.000 0.276 371 S C 0.840 175.457 174.600 0.027 0.000 1.207 371 S CA -0.696 57.542 58.200 0.063 0.000 1.002 371 S CB 1.589 64.806 63.200 0.028 0.000 0.998 371 S HN 0.590 nan 8.310 nan 0.000 0.542 372 Q N 0.731 120.536 119.800 0.008 0.000 2.084 372 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 372 Q C 1.944 177.926 176.000 -0.031 0.000 0.978 372 Q CA 2.242 58.037 55.803 -0.014 0.000 0.844 372 Q CB -0.524 28.207 28.738 -0.012 0.000 0.898 372 Q HN 0.922 nan 8.270 nan 0.000 0.426 373 E N -0.212 119.972 120.200 -0.026 0.000 2.118 373 E HA -0.258 4.092 4.350 -0.001 0.000 0.195 373 E C 1.725 178.294 176.600 -0.052 0.000 0.992 373 E CA 1.334 57.714 56.400 -0.033 0.000 0.804 373 E CB -0.002 29.683 29.700 -0.025 0.000 0.741 373 E HN 0.526 nan 8.360 nan 0.000 0.458 374 E N 0.027 120.188 120.200 -0.064 0.000 2.051 374 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 374 E C 2.121 178.619 176.600 -0.169 0.000 0.991 374 E CA 0.940 57.269 56.400 -0.119 0.000 0.799 374 E CB -0.078 29.537 29.700 -0.142 0.000 0.748 374 E HN 0.173 nan 8.360 nan 0.000 0.449 375 L N 1.554 122.680 121.223 -0.161 0.000 2.017 375 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 375 L C 1.941 178.745 176.870 -0.110 0.000 1.073 375 L CA 1.850 56.592 54.840 -0.163 0.000 0.745 375 L CB -0.340 41.648 42.059 -0.119 0.000 0.894 375 L HN -0.006 nan 8.230 nan 0.000 0.432 376 E N -0.063 120.092 120.200 -0.075 0.000 2.118 376 E HA -0.276 4.073 4.350 -0.001 0.000 0.195 376 E C 2.307 178.884 176.600 -0.039 0.000 0.992 376 E CA 1.285 57.655 56.400 -0.050 0.000 0.804 376 E CB -0.457 29.221 29.700 -0.036 0.000 0.741 376 E HN 0.552 nan 8.360 nan 0.000 0.458 377 R N 0.672 121.143 120.500 -0.048 0.000 2.083 377 R HA -0.132 4.208 4.340 -0.001 0.000 0.237 377 R C 2.134 178.417 176.300 -0.028 0.000 1.137 377 R CA 1.638 57.716 56.100 -0.037 0.000 0.951 377 R CB -0.156 30.114 30.300 -0.051 0.000 0.851 377 R HN 0.141 nan 8.270 nan 0.000 0.434 378 A N 0.838 123.623 122.820 -0.058 0.000 1.930 378 A HA -0.105 4.214 4.320 -0.001 0.000 0.215 378 A C 2.188 179.788 177.584 0.027 0.000 1.176 378 A CA 1.076 53.093 52.037 -0.034 0.000 0.632 378 A CB -0.458 18.477 19.000 -0.110 0.000 0.819 378 A HN 0.422 nan 8.150 nan 0.000 0.445 379 R N -0.373 120.119 120.500 -0.014 0.000 2.073 379 R HA -0.118 4.222 4.340 -0.001 0.000 0.234 379 R C 2.424 178.782 176.300 0.096 0.000 1.134 379 R CA 1.817 57.923 56.100 0.010 0.000 0.952 379 R CB -0.447 29.820 30.300 -0.054 0.000 0.850 379 R HN 0.433 nan 8.270 nan 0.000 0.433 380 S N 0.313 116.049 115.700 0.060 0.000 2.365 380 S HA -0.213 4.257 4.470 -0.001 0.000 0.225 380 S C 1.884 176.549 174.600 0.108 0.000 1.039 380 S CA 1.761 60.005 58.200 0.073 0.000 1.033 380 S CB -0.213 63.010 63.200 0.039 0.000 0.887 380 S HN 0.404 nan 8.310 nan 0.000 0.447 381 K N -1.155 119.308 120.400 0.104 0.000 2.057 381 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 381 K C 1.986 178.672 176.600 0.142 0.000 1.049 381 K CA 1.491 57.836 56.287 0.098 0.000 0.931 381 K CB -0.352 32.192 32.500 0.073 0.000 0.714 381 K HN 0.596 nan 8.250 nan 0.000 0.440 382 W N 1.325 122.636 121.300 0.018 0.000 2.378 382 W HA -0.156 4.503 4.660 -0.001 0.000 0.313 382 W C 1.669 178.242 176.519 0.090 0.000 1.197 382 W CA 1.306 58.676 57.345 0.041 0.000 1.304 382 W CB -0.200 29.260 29.460 0.000 0.000 1.148 382 W HN -0.015 nan 8.180 nan 0.000 0.494 383 L N -0.440 121.063 121.223 0.466 0.000 2.093 383 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 383 L C 2.430 179.442 176.870 0.236 0.000 1.085 383 L CA 1.684 56.740 54.840 0.360 0.000 0.755 383 L CB -1.346 40.851 42.059 0.229 0.000 0.904 383 L HN -0.105 nan 8.230 nan 0.000 0.435 384 T N -0.015 114.633 114.554 0.157 0.000 2.684 384 T HA -0.245 4.105 4.350 -0.001 0.000 0.267 384 T C 2.023 176.768 174.700 0.075 0.000 1.036 384 T CA 1.518 63.684 62.100 0.109 0.000 1.148 384 T CB -0.281 68.631 68.868 0.074 0.000 0.863 384 T HN 0.472 nan 8.240 nan 0.000 0.436 385 A N 0.194 123.023 122.820 0.015 0.000 1.902 385 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 385 A C 2.062 179.606 177.584 -0.067 0.000 1.181 385 A CA 1.563 53.559 52.037 -0.069 0.000 0.623 385 A CB -1.193 17.701 19.000 -0.177 0.000 0.818 385 A HN 0.715 nan 8.150 nan 0.000 0.443 386 W N 0.658 121.795 121.300 -0.272 0.000 2.358 386 W HA -0.202 4.457 4.660 -0.001 0.000 0.303 386 W C 2.311 178.829 176.519 -0.002 0.000 1.208 386 W CA 1.980 59.200 57.345 -0.209 0.000 1.274 386 W CB 0.043 29.339 29.460 -0.274 0.000 1.138 386 W HN 0.329 nan 8.180 nan 0.000 0.515 387 Q N 0.060 120.056 119.800 0.326 0.000 2.119 387 Q HA -0.219 4.120 4.340 -0.001 0.000 0.201 387 Q C 2.065 178.113 176.000 0.080 0.000 0.972 387 Q CA 1.776 57.735 55.803 0.261 0.000 0.847 387 Q CB -0.786 28.131 28.738 0.298 0.000 0.903 387 Q HN 0.557 nan 8.270 nan 0.000 0.433 388 Q N -0.341 119.476 119.800 0.028 0.000 2.084 388 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 388 Q C 2.085 178.035 176.000 -0.083 0.000 0.978 388 Q CA 1.750 57.541 55.803 -0.021 0.000 0.844 388 Q CB -0.050 28.676 28.738 -0.020 0.000 0.898 388 Q HN 0.340 nan 8.270 nan 0.000 0.426 389 T N 0.086 114.555 114.554 -0.142 0.000 2.674 389 T HA -0.219 4.130 4.350 -0.001 0.000 0.265 389 T C 1.429 176.010 174.700 -0.199 0.000 1.039 389 T CA 1.439 63.423 62.100 -0.193 0.000 1.150 389 T CB -0.559 68.171 68.868 -0.230 0.000 0.864 389 T HN 0.359 nan 8.240 nan 0.000 0.427 390 Y N 2.175 122.222 120.300 -0.423 0.000 2.193 390 Y HA -0.131 4.418 4.550 -0.001 0.000 0.285 390 Y C 2.409 178.220 175.900 -0.149 0.000 1.166 390 Y CA 0.862 58.743 58.100 -0.365 0.000 1.181 390 Y CB -0.692 37.349 38.460 -0.700 0.000 0.976 390 Y HN 0.192 nan 8.280 nan 0.000 0.520 391 A N -0.911 121.778 122.820 -0.218 0.000 2.168 391 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 391 A C 0.531 177.994 177.584 -0.202 0.000 1.152 391 A CA 1.120 53.023 52.037 -0.223 0.000 0.716 391 A CB -0.393 18.563 19.000 -0.073 0.000 0.794 391 A HN 0.417 nan 8.150 nan 0.000 0.465 392 D N -1.284 119.001 120.400 -0.191 0.000 2.461 392 D HA 0.366 5.005 4.640 -0.001 0.000 0.240 392 D C -2.223 173.980 176.300 -0.162 0.000 1.094 392 D CA -2.087 51.823 54.000 -0.150 0.000 0.868 392 D CB 1.564 42.293 40.800 -0.118 0.000 1.062 392 D HN -0.082 nan 8.370 nan 0.000 0.530 393 P HA -0.126 nan 4.420 nan 0.000 0.218 393 P C 0.900 178.128 177.300 -0.120 0.000 1.148 393 P CA 1.058 64.081 63.100 -0.129 0.000 0.822 393 P CB 0.408 32.049 31.700 -0.099 0.000 0.784 394 E N 0.102 120.237 120.200 -0.109 0.000 2.106 394 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 394 E C 1.739 178.261 176.600 -0.129 0.000 0.984 394 E CA 1.052 57.390 56.400 -0.102 0.000 0.806 394 E CB -0.416 29.234 29.700 -0.083 0.000 0.750 394 E HN 0.415 nan 8.360 nan 0.000 0.458 395 K N 0.829 121.140 120.400 -0.149 0.000 2.116 395 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 395 K C 2.307 178.744 176.600 -0.272 0.000 1.052 395 K CA 0.713 56.892 56.287 -0.181 0.000 0.952 395 K CB -0.031 32.370 32.500 -0.165 0.000 0.729 395 K HN -0.076 nan 8.250 nan 0.000 0.446 396 V N 1.339 121.076 119.914 -0.295 0.000 2.287 396 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 396 V C 2.412 178.292 176.094 -0.357 0.000 1.053 396 V CA 2.291 64.337 62.300 -0.424 0.000 1.027 396 V CB -1.089 30.596 31.823 -0.231 0.000 0.646 396 V HN 0.519 nan 8.190 nan 0.000 0.447 397 G N -0.291 108.386 108.800 -0.205 0.000 2.440 397 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 397 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 397 G C 1.651 176.460 174.900 -0.152 0.000 1.154 397 G CA 1.307 46.322 45.100 -0.143 0.000 0.767 397 G HN 0.403 nan 8.290 nan 0.000 0.552 398 V N 1.420 121.232 119.914 -0.170 0.000 2.295 398 V HA -0.110 4.010 4.120 -0.001 0.000 0.246 398 V C 3.305 179.286 176.094 -0.187 0.000 1.049 398 V CA 2.029 64.240 62.300 -0.148 0.000 1.024 398 V CB -0.867 30.877 31.823 -0.132 0.000 0.648 398 V HN 0.477 nan 8.190 nan 0.000 0.447 399 A N -0.388 122.233 122.820 -0.331 0.000 1.930 399 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 399 A C 2.225 179.605 177.584 -0.340 0.000 1.175 399 A CA 1.582 53.360 52.037 -0.432 0.000 0.627 399 A CB -0.468 17.986 19.000 -0.910 0.000 0.815 399 A HN 0.490 nan 8.150 nan 0.000 0.443 400 L N 0.275 121.300 121.223 -0.332 0.000 1.994 400 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 400 L C 3.095 179.976 176.870 0.020 0.000 1.071 400 L CA 1.745 56.549 54.840 -0.059 0.000 0.745 400 L CB -0.564 41.500 42.059 0.008 0.000 0.892 400 L HN 0.603 nan 8.230 nan 0.000 0.431 401 S N -0.651 115.034 115.700 -0.024 0.000 2.400 401 S HA -0.219 4.251 4.470 -0.001 0.000 0.232 401 S C 1.692 176.297 174.600 0.008 0.000 1.025 401 S CA 1.331 59.532 58.200 0.001 0.000 0.993 401 S CB -0.416 62.773 63.200 -0.019 0.000 0.808 401 S HN 0.466 nan 8.310 nan 0.000 0.478 402 E N 1.756 121.948 120.200 -0.012 0.000 2.072 402 E HA -0.012 4.338 4.350 -0.001 0.000 0.191 402 E C 2.519 179.139 176.600 0.032 0.000 0.985 402 E CA 0.982 57.385 56.400 0.004 0.000 0.801 402 E CB -0.491 29.206 29.700 -0.004 0.000 0.750 402 E HN 0.701 nan 8.360 nan 0.000 0.452 403 A N 1.345 124.202 122.820 0.062 0.000 1.892 403 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 403 A C 2.208 179.854 177.584 0.102 0.000 1.188 403 A CA 1.437 53.535 52.037 0.101 0.000 0.631 403 A CB -0.771 18.343 19.000 0.190 0.000 0.822 403 A HN 0.163 nan 8.150 nan 0.000 0.447 404 I N -0.178 120.470 120.570 0.131 0.000 2.163 404 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 404 I C 2.941 179.100 176.117 0.071 0.000 1.085 404 I CA 1.143 62.521 61.300 0.129 0.000 1.347 404 I CB -0.399 37.678 38.000 0.128 0.000 1.044 404 I HN 0.353 nan 8.210 nan 0.000 0.408 405 A N 0.144 122.990 122.820 0.045 0.000 1.978 405 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 405 A C 2.313 179.903 177.584 0.011 0.000 1.170 405 A CA 2.164 54.215 52.037 0.023 0.000 0.636 405 A CB -0.618 18.390 19.000 0.012 0.000 0.810 405 A HN 0.457 nan 8.150 nan 0.000 0.448 406 S N -1.689 114.014 115.700 0.005 0.000 2.593 406 S HA 0.381 4.851 4.470 -0.001 0.000 0.217 406 S C 1.302 175.891 174.600 -0.019 0.000 0.966 406 S CA 0.728 58.913 58.200 -0.025 0.000 0.914 406 S CB 0.168 63.328 63.200 -0.067 0.000 0.776 406 S HN 1.657 nan 8.310 nan 0.000 0.523 407 G N 1.524 110.332 108.800 0.013 0.000 2.163 407 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.213 407 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.213 407 G C -0.456 174.461 174.900 0.028 0.000 0.991 407 G CA -0.033 45.080 45.100 0.022 0.000 0.653 407 G HN 0.502 nan 8.290 nan 0.000 0.518 408 D N -0.530 119.890 120.400 0.032 0.000 2.369 408 D HA 0.189 4.829 4.640 -0.001 0.000 0.212 408 D C 1.295 177.605 176.300 0.017 0.000 1.326 408 D CA -0.147 53.845 54.000 -0.014 0.000 0.933 408 D CB -0.421 40.318 40.800 -0.102 0.000 1.516 408 D HN 0.264 nan 8.370 nan 0.000 0.557 409 W N 4.460 125.812 121.300 0.087 0.000 2.364 409 W HA -0.123 4.537 4.660 -0.001 0.000 0.281 409 W C 0.781 177.423 176.519 0.206 0.000 1.219 409 W CA 0.331 57.753 57.345 0.127 0.000 1.220 409 W CB -0.578 28.950 29.460 0.113 0.000 1.127 409 W HN 0.303 nan 8.180 nan 0.000 0.556 410 R N 0.982 121.049 120.500 -0.722 0.000 2.193 410 R HA -0.069 4.270 4.340 -0.001 0.000 0.229 410 R C 2.396 178.670 176.300 -0.043 0.000 1.110 410 R CA 1.407 57.130 56.100 -0.627 0.000 0.988 410 R CB -0.626 29.170 30.300 -0.840 0.000 0.871 410 R HN 0.266 nan 8.270 nan 0.000 0.458 411 L N -0.216 121.017 121.223 0.018 0.000 2.131 411 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 411 L C 2.188 179.189 176.870 0.218 0.000 1.092 411 L CA 0.937 55.823 54.840 0.077 0.000 0.759 411 L CB -0.361 41.721 42.059 0.037 0.000 0.903 411 L HN 0.143 nan 8.230 nan 0.000 0.435 412 F N 0.074 120.111 119.950 0.144 0.000 2.126 412 F HA -0.247 4.280 4.527 -0.001 0.000 0.299 412 F C 1.911 177.812 175.800 0.169 0.000 1.096 412 F CA 1.550 59.638 58.000 0.145 0.000 1.255 412 F CB -0.300 38.719 39.000 0.032 0.000 0.997 412 F HN -0.075 nan 8.300 nan 0.000 0.479 413 F N -0.875 119.140 119.950 0.108 0.000 2.317 413 F HA 0.014 4.540 4.527 -0.001 0.000 0.293 413 F C 2.083 177.811 175.800 -0.120 0.000 1.085 413 F CA 0.606 58.569 58.000 -0.061 0.000 1.390 413 F CB -0.975 38.049 39.000 0.040 0.000 1.077 413 F HN -0.015 nan 8.300 nan 0.000 0.517 414 L N 0.348 121.631 121.223 0.099 0.000 2.042 414 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 414 L C 2.341 179.187 176.870 -0.040 0.000 1.076 414 L CA 1.869 56.706 54.840 -0.005 0.000 0.749 414 L CB -0.908 41.133 42.059 -0.031 0.000 0.893 414 L HN 0.084 nan 8.230 nan 0.000 0.432 415 Q N -0.337 119.479 119.800 0.026 0.000 2.096 415 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 415 Q C 2.393 178.285 176.000 -0.181 0.000 0.982 415 Q CA 1.666 57.490 55.803 0.035 0.000 0.850 415 Q CB -0.664 28.273 28.738 0.332 0.000 0.901 415 Q HN 0.544 nan 8.270 nan 0.000 0.422 416 R N 0.978 121.377 120.500 -0.169 0.000 2.081 416 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 416 R C 1.133 177.184 176.300 -0.415 0.000 1.131 416 R CA 1.515 57.353 56.100 -0.436 0.000 0.960 416 R CB -0.029 29.578 30.300 -1.156 0.000 0.856 416 R HN 0.195 nan 8.270 nan 0.000 0.436 417 D N 0.103 120.325 120.400 -0.296 0.000 2.219 417 D HA -0.106 4.534 4.640 -0.001 0.000 0.205 417 D C 2.050 178.222 176.300 -0.213 0.000 0.970 417 D CA 0.901 54.767 54.000 -0.223 0.000 0.851 417 D CB -0.097 40.616 40.800 -0.146 0.000 0.943 417 D HN 0.300 nan 8.370 nan 0.000 0.488 418 R N 0.228 120.592 120.500 -0.228 0.000 2.093 418 R HA -0.001 4.339 4.340 -0.001 0.000 0.224 418 R C 2.385 178.506 176.300 -0.299 0.000 1.101 418 R CA 0.376 56.346 56.100 -0.217 0.000 0.979 418 R CB -0.157 30.040 30.300 -0.173 0.000 0.877 418 R HN 0.041 nan 8.270 nan 0.000 0.441 419 V N 1.223 120.855 119.914 -0.471 0.000 2.261 419 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 419 V C 2.503 178.394 176.094 -0.338 0.000 1.047 419 V CA 1.890 63.853 62.300 -0.561 0.000 1.015 419 V CB -0.576 30.629 31.823 -1.030 0.000 0.642 419 V HN 0.324 nan 8.190 nan 0.000 0.446 420 R N 0.507 120.832 120.500 -0.291 0.000 2.113 420 R HA -0.214 4.126 4.340 -0.001 0.000 0.244 420 R C 1.910 178.117 176.300 -0.155 0.000 1.142 420 R CA 2.098 58.081 56.100 -0.195 0.000 0.953 420 R CB -0.205 29.979 30.300 -0.194 0.000 0.860 420 R HN 0.548 nan 8.270 nan 0.000 0.438 421 E N 0.204 120.310 120.200 -0.157 0.000 2.489 421 E HA 0.090 4.440 4.350 -0.001 0.000 0.193 421 E C -0.029 176.502 176.600 -0.115 0.000 1.057 421 E CA 0.350 56.679 56.400 -0.118 0.000 0.866 421 E CB 0.451 30.090 29.700 -0.103 0.000 0.916 421 E HN 0.385 nan 8.360 nan 0.000 0.500 422 A N 1.904 124.636 122.820 -0.146 0.000 2.548 422 A HA 0.320 4.639 4.320 -0.001 0.000 0.247 422 A C 0.583 178.111 177.584 -0.093 0.000 1.067 422 A CA 0.429 52.387 52.037 -0.132 0.000 0.757 422 A CB -0.134 18.758 19.000 -0.180 0.000 0.996 422 A HN 0.196 nan 8.150 nan 0.000 0.504 423 K N 2.062 122.422 120.400 -0.067 0.000 2.123 423 K HA 0.582 4.902 4.320 -0.001 0.000 0.259 423 K C 0.673 177.258 176.600 -0.026 0.000 0.960 423 K CA -0.058 56.203 56.287 -0.044 0.000 0.872 423 K CB 0.758 33.238 32.500 -0.034 0.000 1.079 423 K HN 1.012 nan 8.250 nan 0.000 0.440 424 L N 0.898 122.114 121.223 -0.012 0.000 2.012 424 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 424 L C 1.693 178.587 176.870 0.040 0.000 1.073 424 L CA 2.377 57.229 54.840 0.020 0.000 0.748 424 L CB -0.273 41.801 42.059 0.025 0.000 0.891 424 L HN 0.929 nan 8.230 nan 0.000 0.431 425 D N -0.195 120.215 120.400 0.017 0.000 2.170 425 D HA -0.237 4.403 4.640 -0.001 0.000 0.193 425 D C 1.824 178.135 176.300 0.018 0.000 1.004 425 D CA 1.817 55.824 54.000 0.013 0.000 0.860 425 D CB -0.181 40.620 40.800 0.001 0.000 0.931 425 D HN 0.524 nan 8.370 nan 0.000 0.448 426 D N -0.607 119.800 120.400 0.012 0.000 2.162 426 D HA -0.043 4.597 4.640 -0.001 0.000 0.203 426 D C 2.212 178.531 176.300 0.030 0.000 0.967 426 D CA 0.421 54.428 54.000 0.012 0.000 0.840 426 D CB 0.277 41.070 40.800 -0.011 0.000 0.972 426 D HN 0.115 nan 8.370 nan 0.000 0.482 427 V N 1.268 121.207 119.914 0.042 0.000 2.358 427 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 427 V C 2.545 178.753 176.094 0.190 0.000 1.047 427 V CA 1.488 63.843 62.300 0.091 0.000 1.035 427 V CB -0.517 31.343 31.823 0.062 0.000 0.658 427 V HN 0.071 nan 8.190 nan 0.000 0.452 428 Q N 0.766 120.668 119.800 0.170 0.000 2.050 428 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 428 Q C 2.372 178.369 176.000 -0.005 0.000 0.980 428 Q CA 2.091 57.924 55.803 0.050 0.000 0.840 428 Q CB -0.424 28.314 28.738 0.000 0.000 0.898 428 Q HN 0.528 nan 8.270 nan 0.000 0.424 429 R N -0.810 119.703 120.500 0.022 0.000 2.081 429 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 429 R C 2.038 178.380 176.300 0.070 0.000 1.131 429 R CA 1.298 57.413 56.100 0.025 0.000 0.960 429 R CB -0.396 29.921 30.300 0.027 0.000 0.856 429 R HN 0.367 nan 8.270 nan 0.000 0.436 430 A N 0.612 123.492 122.820 0.100 0.000 1.873 430 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 430 A C 2.327 180.035 177.584 0.206 0.000 1.186 430 A CA 1.555 53.696 52.037 0.173 0.000 0.616 430 A CB -0.720 18.333 19.000 0.089 0.000 0.823 430 A HN 0.507 nan 8.150 nan 0.000 0.442 431 A N -0.623 122.270 122.820 0.122 0.000 1.902 431 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 431 A C 2.232 179.828 177.584 0.020 0.000 1.181 431 A CA 1.783 53.870 52.037 0.082 0.000 0.623 431 A CB -0.919 18.137 19.000 0.093 0.000 0.818 431 A HN 0.373 nan 8.150 nan 0.000 0.443 432 V N -0.253 119.648 119.914 -0.021 0.000 2.343 432 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 432 V C 3.028 179.115 176.094 -0.013 0.000 1.051 432 V CA 1.911 64.181 62.300 -0.051 0.000 1.036 432 V CB -1.053 30.726 31.823 -0.075 0.000 0.654 432 V HN 0.613 nan 8.190 nan 0.000 0.451 433 A N -1.538 121.299 122.820 0.027 0.000 1.969 433 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 433 A C 1.968 179.462 177.584 -0.149 0.000 1.169 433 A CA 1.691 53.694 52.037 -0.057 0.000 0.635 433 A CB -0.495 18.472 19.000 -0.055 0.000 0.810 433 A HN 0.610 nan 8.150 nan 0.000 0.445 434 Y N -0.938 119.382 120.300 0.033 0.000 2.524 434 Y HA 0.326 4.876 4.550 -0.001 0.000 0.270 434 Y C 0.708 176.659 175.900 0.085 0.000 1.094 434 Y CA 0.048 58.195 58.100 0.078 0.000 1.276 434 Y CB 0.268 38.784 38.460 0.094 0.000 1.130 434 Y HN 0.031 nan 8.280 nan 0.000 0.536 435 L N 2.632 123.904 121.223 0.083 0.000 2.422 435 L HA 0.294 4.634 4.340 -0.001 0.000 0.256 435 L C -0.627 176.283 176.870 0.068 0.000 1.202 435 L CA -0.526 54.245 54.840 -0.115 0.000 1.119 435 L CB -0.670 41.189 42.059 -0.332 0.000 1.383 435 L HN -0.104 nan 8.230 nan 0.000 0.411 436 V N -1.541 118.512 119.914 0.232 0.000 2.914 436 V HA 0.454 4.574 4.120 -0.001 0.000 0.314 436 V C 1.054 177.261 176.094 0.189 0.000 1.084 436 V CA -1.082 61.308 62.300 0.150 0.000 0.963 436 V CB 2.203 34.056 31.823 0.050 0.000 1.025 436 V HN 0.510 nan 8.190 nan 0.000 0.432 437 R N 1.768 122.325 120.500 0.095 0.000 2.117 437 R HA -0.150 4.190 4.340 -0.001 0.000 0.243 437 R C 2.065 178.359 176.300 -0.009 0.000 1.143 437 R CA 2.445 58.568 56.100 0.037 0.000 0.968 437 R CB -0.345 29.963 30.300 0.014 0.000 0.863 437 R HN 1.043 nan 8.270 nan 0.000 0.444 438 S N -0.628 115.070 115.700 -0.003 0.000 2.515 438 S HA -0.061 4.408 4.470 -0.001 0.000 0.231 438 S C 1.307 175.878 174.600 -0.047 0.000 0.987 438 S CA 0.961 59.144 58.200 -0.029 0.000 0.936 438 S CB -0.030 63.154 63.200 -0.026 0.000 0.766 438 S HN 0.361 nan 8.310 nan 0.000 0.528 439 N N 1.819 120.514 118.700 -0.009 0.000 2.238 439 N HA 0.146 4.886 4.740 -0.001 0.000 0.222 439 N C -0.207 175.206 175.510 -0.162 0.000 1.133 439 N CA -0.359 52.684 53.050 -0.012 0.000 0.854 439 N CB 0.163 38.746 38.487 0.161 0.000 1.041 439 N HN 0.563 nan 8.380 nan 0.000 0.510 440 R N -0.058 120.275 120.500 -0.278 0.000 2.437 440 R HA 0.420 4.760 4.340 -0.001 0.000 0.310 440 R C -1.251 174.853 176.300 -0.327 0.000 0.955 440 R CA -0.275 55.475 56.100 -0.583 0.000 0.851 440 R CB 0.837 30.842 30.300 -0.492 0.000 1.161 440 R HN -0.084 nan 8.270 nan 0.000 0.446 441 T N 3.879 118.252 114.554 -0.301 0.000 2.791 441 T HA 0.235 4.585 4.350 -0.001 0.000 0.288 441 T C -0.800 173.847 174.700 -0.088 0.000 0.999 441 T CA -0.569 61.451 62.100 -0.134 0.000 0.952 441 T CB 1.383 70.211 68.868 -0.065 0.000 0.938 441 T HN 0.573 nan 8.240 nan 0.000 0.444 442 E N 1.309 121.480 120.200 -0.049 0.000 2.313 442 E HA 0.615 4.964 4.350 -0.001 0.000 0.272 442 E C 0.126 176.742 176.600 0.027 0.000 1.038 442 E CA -0.697 55.698 56.400 -0.009 0.000 0.863 442 E CB 1.329 31.026 29.700 -0.006 0.000 1.060 442 E HN 0.710 nan 8.360 nan 0.000 0.402 443 G N 1.627 110.461 108.800 0.057 0.000 2.682 443 G HA2 0.559 4.519 3.960 -0.001 0.000 0.300 443 G HA3 0.559 4.519 3.960 -0.001 0.000 0.300 443 G C -1.114 173.849 174.900 0.103 0.000 1.391 443 G CA -0.702 44.447 45.100 0.083 0.000 0.990 443 G HN 0.314 nan 8.290 nan 0.000 0.501 444 R N -0.041 120.525 120.500 0.111 0.000 2.599 444 R HA 0.479 4.819 4.340 -0.001 0.000 0.295 444 R C -1.767 174.651 176.300 0.196 0.000 0.963 444 R CA -0.867 55.307 56.100 0.123 0.000 0.883 444 R CB 2.487 32.829 30.300 0.070 0.000 1.171 444 R HN 0.548 nan 8.270 nan 0.000 0.450 445 Y N 3.589 123.932 120.300 0.072 0.000 2.338 445 Y HA 0.491 5.041 4.550 -0.001 0.000 0.328 445 Y C -1.403 174.532 175.900 0.057 0.000 0.965 445 Y CA -1.614 56.525 58.100 0.066 0.000 1.208 445 Y CB 0.872 39.379 38.460 0.078 0.000 1.132 445 Y HN 0.595 nan 8.280 nan 0.000 0.469 446 I N 9.699 129.986 120.570 -0.472 0.000 2.390 446 I HA 0.534 4.704 4.170 -0.001 0.000 0.283 446 I C -2.611 173.138 176.117 -0.613 0.000 1.016 446 I CA -2.834 58.200 61.300 -0.444 0.000 1.151 446 I CB 1.016 38.914 38.000 -0.170 0.000 1.293 446 I HN 0.465 nan 8.210 nan 0.000 0.458 447 P HA 0.256 nan 4.420 nan 0.000 0.260 447 P C -0.193 176.995 177.300 -0.187 0.000 1.185 447 P CA 0.369 63.214 63.100 -0.425 0.000 0.763 447 P CB 0.139 31.706 31.700 -0.222 0.000 0.776 448 T N 0.000 114.497 114.554 -0.095 0.000 3.816 448 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 448 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 448 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 448 T HN 0.000 nan 8.240 nan 0.000 0.658