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 2jj3_1_A DATA FIRST_RESID 261 DATA SEQUENCE DALSPEQLVL TLLEAEPPHV LISRPXXXXX XASMMMSLTK LADKELVHMI DATA SEQUENCE SWAKKIPGFV ELSLFDQVRL LESCWMEVLM MGLMWRSIDH PGKLIFAPDL DATA SEQUENCE VLDRDEGKCV EGILEIFDML LATTSRFREL KLQHKEYLCV KAMILLNSSM DATA SEQUENCE YPLVXXXXXX XSSRKLAHLL NAVTDALVWV IAKSGISSQQ QSMRLANLLM DATA SEQUENCE LLSHVRHASN KGMEHLLNMK XXNVVPVYDL LLEMLNAHV 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 261 D HA 0.000 nan 4.640 nan 0.000 0.175 261 D C 0.000 176.260 176.300 -0.067 0.000 2.045 261 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 261 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 262 A N 0.017 122.805 122.820 -0.054 0.000 2.172 262 A HA 0.411 4.731 4.320 -0.000 0.000 0.216 262 A C 1.964 179.512 177.584 -0.059 0.000 1.154 262 A CA 1.213 53.218 52.037 -0.053 0.000 0.701 262 A CB -0.477 18.499 19.000 -0.039 0.000 0.789 262 A HN 0.611 nan 8.150 nan 0.000 0.465 263 L N -0.359 120.827 121.223 -0.062 0.000 2.640 263 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 263 L C 1.170 177.988 176.870 -0.088 0.000 1.123 263 L CA -0.035 54.768 54.840 -0.060 0.000 0.900 263 L CB 0.215 42.250 42.059 -0.041 0.000 1.146 263 L HN 0.384 nan 8.230 nan 0.000 0.484 264 S N 0.605 116.236 115.700 -0.116 0.000 2.533 264 S HA 0.106 4.576 4.470 -0.000 0.000 0.282 264 S C -1.325 173.121 174.600 -0.256 0.000 1.304 264 S CA -1.071 57.023 58.200 -0.177 0.000 1.063 264 S CB 1.066 64.159 63.200 -0.177 0.000 0.881 264 S HN -0.057 nan 8.310 nan 0.000 0.493 265 P HA -0.258 nan 4.420 nan 0.000 0.218 265 P C 1.284 178.217 177.300 -0.612 0.000 1.132 265 P CA 2.007 64.797 63.100 -0.517 0.000 0.968 265 P CB -0.008 31.110 31.700 -0.969 0.000 0.783 266 E N -1.188 118.422 120.200 -0.983 0.000 2.058 266 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 266 E C 2.204 178.693 176.600 -0.185 0.000 0.997 266 E CA 1.424 57.491 56.400 -0.556 0.000 0.801 266 E CB -0.320 29.120 29.700 -0.434 0.000 0.746 266 E HN 0.100 nan 8.360 nan 0.000 0.450 267 Q N 0.370 120.057 119.800 -0.189 0.000 2.079 267 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 267 Q C 2.061 178.018 176.000 -0.071 0.000 0.974 267 Q CA 1.296 57.038 55.803 -0.101 0.000 0.840 267 Q CB -0.410 28.268 28.738 -0.101 0.000 0.898 267 Q HN 0.359 nan 8.270 nan 0.000 0.430 268 L N -0.448 120.721 121.223 -0.089 0.000 2.046 268 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 268 L C 2.099 178.959 176.870 -0.016 0.000 1.077 268 L CA 1.578 56.386 54.840 -0.053 0.000 0.747 268 L CB -0.731 41.294 42.059 -0.058 0.000 0.896 268 L HN 0.195 nan 8.230 nan 0.000 0.432 269 V N -0.508 119.415 119.914 0.015 0.000 2.358 269 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 269 V C 2.563 178.684 176.094 0.044 0.000 1.047 269 V CA 1.849 64.188 62.300 0.064 0.000 1.035 269 V CB -0.492 31.432 31.823 0.167 0.000 0.658 269 V HN 0.425 nan 8.190 nan 0.000 0.452 270 L N -0.365 120.876 121.223 0.031 0.000 2.083 270 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 270 L C 2.585 179.461 176.870 0.011 0.000 1.083 270 L CA 1.818 56.670 54.840 0.020 0.000 0.752 270 L CB -0.849 41.218 42.059 0.013 0.000 0.899 270 L HN 0.367 nan 8.230 nan 0.000 0.433 271 T N 0.062 114.615 114.554 -0.002 0.000 2.777 271 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 271 T C 1.975 176.676 174.700 0.002 0.000 1.040 271 T CA 0.980 63.075 62.100 -0.008 0.000 1.141 271 T CB -0.139 68.713 68.868 -0.027 0.000 0.868 271 T HN 0.187 nan 8.240 nan 0.000 0.444 272 L N 0.563 121.791 121.223 0.008 0.000 2.083 272 L HA -0.051 4.288 4.340 -0.000 0.000 0.209 272 L C 2.436 179.356 176.870 0.085 0.000 1.083 272 L CA 0.665 55.529 54.840 0.040 0.000 0.752 272 L CB -0.584 41.495 42.059 0.034 0.000 0.899 272 L HN 0.234 nan 8.230 nan 0.000 0.433 273 L N -0.009 121.248 121.223 0.057 0.000 1.989 273 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 273 L C 2.534 179.442 176.870 0.063 0.000 1.071 273 L CA 1.907 56.781 54.840 0.057 0.000 0.749 273 L CB -0.671 41.397 42.059 0.014 0.000 0.890 273 L HN 0.179 nan 8.230 nan 0.000 0.431 274 E N 0.016 120.243 120.200 0.046 0.000 2.204 274 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 274 E C 2.120 178.760 176.600 0.067 0.000 0.990 274 E CA 1.140 57.567 56.400 0.044 0.000 0.821 274 E CB -0.412 29.304 29.700 0.027 0.000 0.750 274 E HN 0.667 nan 8.360 nan 0.000 0.477 275 A N 1.230 124.106 122.820 0.093 0.000 2.119 275 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 275 A C 0.964 178.709 177.584 0.268 0.000 1.153 275 A CA 0.169 52.296 52.037 0.150 0.000 0.692 275 A CB -0.077 18.983 19.000 0.101 0.000 0.799 275 A HN -0.016 nan 8.150 nan 0.000 0.458 276 E N 0.989 121.307 120.200 0.196 0.000 2.534 276 E HA 0.047 4.397 4.350 -0.000 0.000 0.264 276 E C -2.239 174.390 176.600 0.049 0.000 0.981 276 E CA -0.790 55.679 56.400 0.116 0.000 0.948 276 E CB -0.103 29.651 29.700 0.089 0.000 0.934 276 E HN 0.243 nan 8.360 nan 0.000 0.459 277 P HA 0.121 nan 4.420 nan 0.000 0.272 277 P C -2.138 175.059 177.300 -0.171 0.000 1.223 277 P CA -0.778 62.273 63.100 -0.081 0.000 0.784 277 P CB 0.028 31.665 31.700 -0.105 0.000 0.923 278 P HA 0.193 nan 4.420 nan 0.000 0.277 278 P C -0.539 176.609 177.300 -0.254 0.000 1.271 278 P CA -0.300 62.645 63.100 -0.259 0.000 0.795 278 P CB 0.528 32.064 31.700 -0.272 0.000 1.101 279 H N -1.355 117.657 119.070 -0.097 0.000 2.790 279 H HA 0.235 4.791 4.556 -0.000 0.000 0.358 279 H C -0.195 175.095 175.328 -0.064 0.000 1.103 279 H CA 0.048 56.061 56.048 -0.058 0.000 1.426 279 H CB 0.411 30.155 29.762 -0.029 0.000 1.424 279 H HN -0.014 nan 8.280 nan 0.000 0.599 280 V N 5.451 125.436 119.914 0.119 0.000 2.409 280 V HA 0.188 4.308 4.120 -0.000 0.000 0.291 280 V C -0.303 175.850 176.094 0.097 0.000 1.020 280 V CA -0.644 61.716 62.300 0.100 0.000 0.848 280 V CB 1.262 33.158 31.823 0.121 0.000 0.990 280 V HN 0.514 nan 8.190 nan 0.000 0.430 281 L N 5.885 127.156 121.223 0.080 0.000 2.287 281 L HA 0.477 4.817 4.340 -0.000 0.000 0.287 281 L C 1.455 178.357 176.870 0.054 0.000 1.022 281 L CA -0.480 54.393 54.840 0.055 0.000 0.814 281 L CB 1.626 43.707 42.059 0.035 0.000 1.217 281 L HN 0.731 nan 8.230 nan 0.000 0.420 282 I N -0.994 119.604 120.570 0.047 0.000 2.394 282 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 282 I C 0.652 176.785 176.117 0.027 0.000 1.136 282 I CA 0.239 61.562 61.300 0.038 0.000 1.425 282 I CB -0.173 37.845 38.000 0.030 0.000 1.079 282 I HN 0.735 nan 8.210 nan 0.000 0.425 283 S N 1.077 116.790 115.700 0.022 0.000 3.727 283 S HA -0.147 4.323 4.470 -0.000 0.000 0.444 283 S C 0.407 175.013 174.600 0.011 0.000 0.867 283 S CA 0.606 58.815 58.200 0.015 0.000 1.324 283 S CB -1.867 61.344 63.200 0.018 0.000 0.890 283 S HN 0.925 nan 8.310 nan 0.000 0.599 284 R N 0.932 121.436 120.500 0.008 0.000 2.316 284 R HA 0.586 4.926 4.340 -0.000 0.000 0.314 284 R C -0.879 175.423 176.300 0.004 0.000 1.069 284 R CA -0.874 55.229 56.100 0.005 0.000 0.959 284 R CB -1.120 29.181 30.300 0.002 0.000 0.987 284 R HN 0.429 nan 8.270 nan 0.000 0.446 293 S N 0.376 116.072 115.700 -0.006 0.000 2.531 293 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 293 S C 1.297 175.887 174.600 -0.017 0.000 1.305 293 S CA 0.300 58.495 58.200 -0.008 0.000 1.058 293 S CB 0.318 63.515 63.200 -0.004 0.000 0.899 293 S HN 0.465 nan 8.310 nan 0.000 0.493 294 M N 4.911 124.497 119.600 -0.022 0.000 2.082 294 M HA -0.136 4.344 4.480 -0.000 0.000 0.258 294 M C 1.405 177.674 176.300 -0.052 0.000 1.069 294 M CA 1.761 57.037 55.300 -0.039 0.000 1.102 294 M CB -0.179 32.396 32.600 -0.041 0.000 1.336 294 M HN 0.704 nan 8.290 nan 0.000 0.404 295 M N -0.530 119.052 119.600 -0.031 0.000 2.358 295 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 295 M C 2.071 178.369 176.300 -0.004 0.000 1.064 295 M CA 1.394 56.687 55.300 -0.011 0.000 1.093 295 M CB -1.376 31.239 32.600 0.026 0.000 1.401 295 M HN 0.469 nan 8.290 nan 0.000 0.440 296 M N -0.130 119.466 119.600 -0.007 0.000 2.236 296 M HA -0.002 4.478 4.480 -0.000 0.000 0.266 296 M C 2.088 178.383 176.300 -0.009 0.000 1.070 296 M CA 1.600 56.900 55.300 -0.001 0.000 1.137 296 M CB -0.407 32.193 32.600 -0.001 0.000 1.378 296 M HN 0.083 nan 8.290 nan 0.000 0.426 297 S N 0.592 116.277 115.700 -0.025 0.000 2.345 297 S HA -0.038 4.432 4.470 -0.000 0.000 0.220 297 S C 1.863 176.434 174.600 -0.048 0.000 1.031 297 S CA 1.520 59.700 58.200 -0.033 0.000 0.996 297 S CB -0.621 62.551 63.200 -0.047 0.000 0.882 297 S HN 0.542 nan 8.310 nan 0.000 0.445 298 L N 1.417 122.583 121.223 -0.094 0.000 1.990 298 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 298 L C 3.023 179.889 176.870 -0.007 0.000 1.072 298 L CA 1.817 56.587 54.840 -0.118 0.000 0.755 298 L CB -1.535 40.424 42.059 -0.166 0.000 0.889 298 L HN 0.508 nan 8.230 nan 0.000 0.432 299 T N -2.559 112.005 114.554 0.017 0.000 2.788 299 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 299 T C 1.833 176.554 174.700 0.036 0.000 1.044 299 T CA 1.465 63.595 62.100 0.049 0.000 1.139 299 T CB -0.250 68.647 68.868 0.049 0.000 0.867 299 T HN 0.264 nan 8.240 nan 0.000 0.454 300 K N 0.229 120.642 120.400 0.021 0.000 2.148 300 K HA 0.029 4.348 4.320 -0.000 0.000 0.204 300 K C 2.237 178.856 176.600 0.032 0.000 1.050 300 K CA 0.840 57.138 56.287 0.019 0.000 0.942 300 K CB -0.279 32.229 32.500 0.013 0.000 0.724 300 K HN 0.313 nan 8.250 nan 0.000 0.446 301 L N 1.086 122.334 121.223 0.041 0.000 2.005 301 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 301 L C 2.241 179.167 176.870 0.093 0.000 1.072 301 L CA 2.125 57.007 54.840 0.070 0.000 0.744 301 L CB -0.898 41.207 42.059 0.075 0.000 0.895 301 L HN 0.199 nan 8.230 nan 0.000 0.433 302 A N -0.421 122.464 122.820 0.109 0.000 1.873 302 A HA -0.357 3.963 4.320 -0.000 0.000 0.218 302 A C 2.105 179.731 177.584 0.070 0.000 1.193 302 A CA 2.240 54.364 52.037 0.145 0.000 0.629 302 A CB -1.351 17.777 19.000 0.214 0.000 0.826 302 A HN 0.657 nan 8.150 nan 0.000 0.447 303 D N -0.749 119.664 120.400 0.022 0.000 2.133 303 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 303 D C 1.907 178.190 176.300 -0.029 0.000 0.997 303 D CA 1.978 55.957 54.000 -0.035 0.000 0.840 303 D CB -0.136 40.645 40.800 -0.032 0.000 0.947 303 D HN 0.524 nan 8.370 nan 0.000 0.452 304 K N -0.261 120.146 120.400 0.012 0.000 2.062 304 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 304 K C 2.277 178.910 176.600 0.055 0.000 1.051 304 K CA 1.102 57.401 56.287 0.021 0.000 0.941 304 K CB -0.040 32.504 32.500 0.074 0.000 0.719 304 K HN 0.322 nan 8.250 nan 0.000 0.440 305 E N 1.026 121.292 120.200 0.110 0.000 2.110 305 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 305 E C 2.079 178.736 176.600 0.095 0.000 0.988 305 E CA 0.796 57.288 56.400 0.154 0.000 0.804 305 E CB -0.110 29.675 29.700 0.142 0.000 0.745 305 E HN 0.232 nan 8.360 nan 0.000 0.458 306 L N 0.795 122.042 121.223 0.039 0.000 2.079 306 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 306 L C 2.515 179.357 176.870 -0.047 0.000 1.081 306 L CA 0.832 55.670 54.840 -0.004 0.000 0.752 306 L CB -0.541 41.455 42.059 -0.105 0.000 0.896 306 L HN 0.066 nan 8.230 nan 0.000 0.433 307 V N -0.526 119.316 119.914 -0.119 0.000 2.287 307 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 307 V C 2.201 178.187 176.094 -0.181 0.000 1.053 307 V CA 2.130 64.311 62.300 -0.199 0.000 1.027 307 V CB -0.840 30.788 31.823 -0.326 0.000 0.646 307 V HN 0.502 nan 8.190 nan 0.000 0.447 308 H N -1.430 117.652 119.070 0.019 0.000 2.495 308 H HA -0.026 4.530 4.556 -0.000 0.000 0.287 308 H C 2.133 177.505 175.328 0.073 0.000 1.033 308 H CA 1.364 57.434 56.048 0.037 0.000 1.307 308 H CB -0.038 29.740 29.762 0.027 0.000 1.401 308 H HN 0.307 nan 8.280 nan 0.000 0.555 309 M N 0.348 120.042 119.600 0.157 0.000 2.175 309 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 309 M C 1.309 177.742 176.300 0.222 0.000 1.063 309 M CA 1.291 56.706 55.300 0.191 0.000 1.119 309 M CB 0.187 32.870 32.600 0.138 0.000 1.377 309 M HN 0.242 nan 8.290 nan 0.000 0.415 310 I N 0.151 120.763 120.570 0.069 0.000 2.179 310 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 310 I C 2.374 178.459 176.117 -0.053 0.000 1.088 310 I CA 1.325 62.596 61.300 -0.048 0.000 1.357 310 I CB -1.709 36.214 38.000 -0.127 0.000 1.051 310 I HN 0.294 nan 8.210 nan 0.000 0.409 311 S N 0.124 115.838 115.700 0.024 0.000 2.370 311 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 311 S C 1.678 176.316 174.600 0.064 0.000 1.033 311 S CA 1.502 59.728 58.200 0.043 0.000 1.011 311 S CB -0.632 62.630 63.200 0.103 0.000 0.852 311 S HN 0.644 nan 8.310 nan 0.000 0.457 312 W N 2.723 123.982 121.300 -0.069 0.000 2.333 312 W HA -0.166 4.494 4.660 -0.000 0.000 0.316 312 W C 2.450 178.863 176.519 -0.176 0.000 1.215 312 W CA 1.405 58.695 57.345 -0.091 0.000 1.278 312 W CB -0.848 28.568 29.460 -0.073 0.000 1.154 312 W HN 0.230 nan 8.180 nan 0.000 0.486 313 A N 0.864 123.379 122.820 -0.508 0.000 1.908 313 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 313 A C 1.983 179.055 177.584 -0.854 0.000 1.181 313 A CA 2.206 53.575 52.037 -1.113 0.000 0.627 313 A CB -0.879 17.467 19.000 -1.089 0.000 0.818 313 A HN 0.432 nan 8.150 nan 0.000 0.445 314 K N -0.376 119.805 120.400 -0.366 0.000 2.211 314 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 314 K C 1.650 178.216 176.600 -0.058 0.000 1.047 314 K CA 1.497 57.769 56.287 -0.025 0.000 0.935 314 K CB -0.124 32.387 32.500 0.019 0.000 0.728 314 K HN 0.456 nan 8.250 nan 0.000 0.452 315 K N 0.474 120.767 120.400 -0.179 0.000 2.400 315 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 315 K C 0.377 176.864 176.600 -0.189 0.000 1.033 315 K CA 0.087 56.291 56.287 -0.139 0.000 1.021 315 K CB 0.251 32.689 32.500 -0.102 0.000 0.808 315 K HN 0.070 nan 8.250 nan 0.000 0.505 316 I N 3.552 123.930 120.570 -0.322 0.000 2.505 316 I HA 0.031 4.201 4.170 -0.000 0.000 0.287 316 I C -2.240 173.823 176.117 -0.090 0.000 1.104 316 I CA -2.183 58.949 61.300 -0.280 0.000 1.387 316 I CB 0.311 38.050 38.000 -0.434 0.000 1.404 316 I HN -0.243 nan 8.210 nan 0.000 0.528 317 P HA -0.068 nan 4.420 nan 0.000 0.255 317 P C 0.867 178.171 177.300 0.007 0.000 1.161 317 P CA 0.987 64.073 63.100 -0.024 0.000 0.768 317 P CB 0.327 32.007 31.700 -0.035 0.000 0.746 318 G N 2.976 111.790 108.800 0.024 0.000 2.241 318 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.244 318 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.244 318 G C 0.834 175.760 174.900 0.043 0.000 0.998 318 G CA 0.173 45.288 45.100 0.025 0.000 0.621 318 G HN 0.488 nan 8.290 nan 0.000 0.519 319 F N 1.888 121.801 119.950 -0.062 0.000 2.069 319 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 319 F C 2.572 178.364 175.800 -0.014 0.000 1.113 319 F CA 2.613 60.580 58.000 -0.056 0.000 1.214 319 F CB -0.361 38.572 39.000 -0.113 0.000 0.978 319 F HN 0.096 nan 8.300 nan 0.000 0.474 320 V N 0.344 120.298 119.914 0.067 0.000 3.026 320 V HA -0.250 3.870 4.120 -0.000 0.000 0.265 320 V C 1.748 177.793 176.094 -0.083 0.000 1.121 320 V CA 1.981 64.284 62.300 0.005 0.000 1.142 320 V CB -0.806 31.077 31.823 0.100 0.000 0.730 320 V HN 0.403 nan 8.190 nan 0.000 0.503 321 E N -0.532 119.618 120.200 -0.085 0.000 2.479 321 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 321 E C 0.539 177.080 176.600 -0.098 0.000 1.049 321 E CA -0.215 56.142 56.400 -0.071 0.000 0.870 321 E CB 0.257 29.936 29.700 -0.036 0.000 0.944 321 E HN 0.521 nan 8.360 nan 0.000 0.492 322 L N 1.335 122.450 121.223 -0.180 0.000 2.475 322 L HA 0.109 4.449 4.340 -0.000 0.000 0.253 322 L C 0.913 177.698 176.870 -0.141 0.000 1.198 322 L CA -0.579 54.163 54.840 -0.163 0.000 0.814 322 L CB 0.527 42.429 42.059 -0.260 0.000 1.134 322 L HN 0.019 nan 8.230 nan 0.000 0.478 323 S N 0.246 115.906 115.700 -0.067 0.000 2.572 323 S HA 0.040 4.510 4.470 -0.000 0.000 0.279 323 S C 0.795 175.365 174.600 -0.050 0.000 1.341 323 S CA -0.648 57.538 58.200 -0.023 0.000 1.043 323 S CB 0.878 64.116 63.200 0.062 0.000 0.887 323 S HN 0.527 nan 8.310 nan 0.000 0.516 324 L N 1.996 123.189 121.223 -0.051 0.000 2.187 324 L HA 0.023 4.363 4.340 -0.000 0.000 0.213 324 L C 1.847 178.707 176.870 -0.017 0.000 1.100 324 L CA 1.542 56.322 54.840 -0.099 0.000 0.765 324 L CB -1.020 40.970 42.059 -0.116 0.000 0.904 324 L HN 0.891 nan 8.230 nan 0.000 0.437 325 F N -0.009 119.895 119.950 -0.076 0.000 2.102 325 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 325 F C 2.189 177.980 175.800 -0.015 0.000 1.105 325 F CA 1.967 59.945 58.000 -0.036 0.000 1.239 325 F CB -0.090 38.894 39.000 -0.027 0.000 0.991 325 F HN 0.184 nan 8.300 nan 0.000 0.474 326 D N -0.120 120.258 120.400 -0.037 0.000 2.123 326 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 326 D C 2.195 178.424 176.300 -0.118 0.000 0.976 326 D CA 1.210 55.146 54.000 -0.106 0.000 0.831 326 D CB -0.532 40.255 40.800 -0.022 0.000 0.974 326 D HN 0.479 nan 8.370 nan 0.000 0.469 327 Q N 0.462 120.160 119.800 -0.170 0.000 2.045 327 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 327 Q C 2.455 178.551 176.000 0.160 0.000 0.991 327 Q CA 1.130 56.867 55.803 -0.110 0.000 0.851 327 Q CB -0.156 28.461 28.738 -0.202 0.000 0.911 327 Q HN 0.126 nan 8.270 nan 0.000 0.418 328 V N 0.764 120.708 119.914 0.049 0.000 2.343 328 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 328 V C 2.299 178.392 176.094 -0.002 0.000 1.051 328 V CA 1.919 64.251 62.300 0.055 0.000 1.036 328 V CB -0.510 31.300 31.823 -0.021 0.000 0.654 328 V HN 0.242 nan 8.190 nan 0.000 0.451 329 R N 0.344 120.757 120.500 -0.145 0.000 2.083 329 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 329 R C 2.070 178.388 176.300 0.030 0.000 1.137 329 R CA 1.847 57.855 56.100 -0.154 0.000 0.951 329 R CB -0.776 29.315 30.300 -0.348 0.000 0.851 329 R HN 0.488 nan 8.270 nan 0.000 0.434 330 L N -0.222 121.055 121.223 0.090 0.000 2.027 330 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 330 L C 2.378 179.377 176.870 0.215 0.000 1.074 330 L CA 1.210 56.155 54.840 0.175 0.000 0.745 330 L CB -0.509 41.704 42.059 0.256 0.000 0.898 330 L HN 0.193 nan 8.230 nan 0.000 0.433 331 L N -0.509 120.861 121.223 0.245 0.000 2.046 331 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 331 L C 2.781 179.819 176.870 0.280 0.000 1.077 331 L CA 1.068 56.053 54.840 0.241 0.000 0.747 331 L CB -0.604 41.583 42.059 0.213 0.000 0.896 331 L HN 0.336 nan 8.230 nan 0.000 0.432 332 E N 0.539 120.878 120.200 0.233 0.000 2.110 332 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 332 E C 2.142 179.013 176.600 0.452 0.000 0.988 332 E CA 1.774 58.355 56.400 0.302 0.000 0.804 332 E CB 0.113 29.927 29.700 0.189 0.000 0.745 332 E HN 0.525 nan 8.360 nan 0.000 0.458 333 S N -0.723 115.151 115.700 0.290 0.000 2.524 333 S HA -0.035 4.435 4.470 -0.000 0.000 0.216 333 S C 2.261 176.940 174.600 0.131 0.000 0.987 333 S CA 0.425 58.752 58.200 0.213 0.000 0.909 333 S CB -0.503 62.793 63.200 0.159 0.000 0.781 333 S HN 0.439 nan 8.310 nan 0.000 0.521 334 C N 0.654 120.061 119.300 0.179 0.000 3.065 334 C HA 0.408 4.868 4.460 -0.000 0.000 0.285 334 C C 2.497 177.546 174.990 0.098 0.000 1.257 334 C CA -0.386 58.699 59.018 0.112 0.000 1.691 334 C CB -1.645 26.189 27.740 0.157 0.000 2.089 334 C HN 0.787 nan 8.230 nan 0.000 0.630 335 W N 2.006 123.368 121.300 0.103 0.000 2.304 335 W HA -0.246 4.414 4.660 -0.000 0.000 0.315 335 W C 1.998 178.563 176.519 0.077 0.000 1.233 335 W CA 1.634 59.031 57.345 0.087 0.000 1.261 335 W CB -1.402 28.111 29.460 0.088 0.000 1.150 335 W HN 0.359 nan 8.180 nan 0.000 0.494 336 M N 2.002 121.111 119.600 -0.817 0.000 2.175 336 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 336 M C 2.055 178.207 176.300 -0.247 0.000 1.063 336 M CA 2.043 56.919 55.300 -0.706 0.000 1.119 336 M CB -0.625 31.351 32.600 -1.040 0.000 1.377 336 M HN 0.077 nan 8.290 nan 0.000 0.415 337 E N -1.107 118.988 120.200 -0.176 0.000 2.072 337 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 337 E C 1.947 178.536 176.600 -0.019 0.000 0.985 337 E CA 1.476 57.841 56.400 -0.058 0.000 0.801 337 E CB -0.236 29.453 29.700 -0.020 0.000 0.750 337 E HN 0.368 nan 8.360 nan 0.000 0.452 338 V N 1.631 121.539 119.914 -0.010 0.000 2.427 338 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 338 V C 2.284 178.347 176.094 -0.051 0.000 1.051 338 V CA 1.296 63.566 62.300 -0.049 0.000 1.048 338 V CB -0.389 31.402 31.823 -0.053 0.000 0.666 338 V HN 0.268 nan 8.190 nan 0.000 0.456 339 L N -1.096 120.137 121.223 0.016 0.000 2.046 339 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 339 L C 2.512 179.400 176.870 0.030 0.000 1.077 339 L CA 1.752 56.624 54.840 0.053 0.000 0.747 339 L CB -0.418 41.732 42.059 0.151 0.000 0.896 339 L HN 0.327 nan 8.230 nan 0.000 0.432 340 M N -1.514 118.097 119.600 0.018 0.000 2.254 340 M HA -0.204 4.276 4.480 -0.000 0.000 0.265 340 M C 2.264 178.573 176.300 0.015 0.000 1.066 340 M CA 1.429 56.736 55.300 0.010 0.000 1.123 340 M CB -0.218 32.393 32.600 0.018 0.000 1.388 340 M HN 0.225 nan 8.290 nan 0.000 0.425 341 M N 0.652 120.266 119.600 0.023 0.000 2.175 341 M HA 0.001 4.481 4.480 -0.000 0.000 0.264 341 M C 1.972 178.319 176.300 0.079 0.000 1.063 341 M CA 1.729 57.055 55.300 0.044 0.000 1.119 341 M CB -0.922 31.683 32.600 0.009 0.000 1.377 341 M HN 0.209 nan 8.290 nan 0.000 0.415 342 G N -0.016 108.810 108.800 0.043 0.000 2.402 342 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 342 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 342 G C 1.426 176.329 174.900 0.005 0.000 1.162 342 G CA 1.046 46.185 45.100 0.065 0.000 0.777 342 G HN 0.505 nan 8.290 nan 0.000 0.539 343 L N 0.369 121.557 121.223 -0.058 0.000 2.046 343 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 343 L C 2.809 179.566 176.870 -0.189 0.000 1.077 343 L CA 1.788 56.517 54.840 -0.185 0.000 0.747 343 L CB -0.344 41.533 42.059 -0.303 0.000 0.896 343 L HN 0.238 nan 8.230 nan 0.000 0.432 344 M N -1.913 117.629 119.600 -0.097 0.000 2.117 344 M HA -0.240 4.240 4.480 -0.000 0.000 0.262 344 M C 2.219 178.476 176.300 -0.071 0.000 1.065 344 M CA 2.130 57.398 55.300 -0.052 0.000 1.114 344 M CB -0.776 31.874 32.600 0.083 0.000 1.361 344 M HN 0.598 nan 8.290 nan 0.000 0.408 345 W N 2.822 123.929 121.300 -0.322 0.000 2.355 345 W HA -0.212 4.448 4.660 -0.000 0.000 0.309 345 W C 2.064 178.343 176.519 -0.400 0.000 1.206 345 W CA 1.671 58.706 57.345 -0.515 0.000 1.284 345 W CB -0.211 28.635 29.460 -1.022 0.000 1.145 345 W HN 0.229 nan 8.180 nan 0.000 0.502 346 R N 0.003 120.261 120.500 -0.403 0.000 2.280 346 R HA 0.032 4.372 4.340 -0.000 0.000 0.207 346 R C 1.750 177.869 176.300 -0.303 0.000 1.043 346 R CA 1.376 57.219 56.100 -0.427 0.000 1.006 346 R CB -0.665 29.503 30.300 -0.221 0.000 0.885 346 R HN -0.062 nan 8.270 nan 0.000 0.467 347 S N 0.929 116.475 115.700 -0.258 0.000 2.535 347 S HA 0.144 4.614 4.470 -0.000 0.000 0.214 347 S C 1.611 176.115 174.600 -0.160 0.000 0.980 347 S CA -0.294 57.802 58.200 -0.174 0.000 0.907 347 S CB 0.007 63.082 63.200 -0.209 0.000 0.790 347 S HN 0.230 nan 8.310 nan 0.000 0.510 348 I N 2.142 122.562 120.570 -0.251 0.000 2.300 348 I HA -0.259 3.911 4.170 -0.000 0.000 0.252 348 I C 0.843 176.811 176.117 -0.248 0.000 1.119 348 I CA 1.472 62.634 61.300 -0.229 0.000 1.384 348 I CB 0.059 37.870 38.000 -0.315 0.000 1.062 348 I HN 0.180 nan 8.210 nan 0.000 0.426 349 D N -0.821 119.367 120.400 -0.354 0.000 2.339 349 D HA 0.073 4.713 4.640 -0.000 0.000 0.217 349 D C 0.023 175.904 176.300 -0.699 0.000 1.050 349 D CA 0.481 54.184 54.000 -0.494 0.000 0.856 349 D CB 0.059 40.512 40.800 -0.578 0.000 0.922 349 D HN 0.452 nan 8.370 nan 0.000 0.518 350 H N 1.320 120.308 119.070 -0.137 0.000 2.541 350 H HA 0.217 4.773 4.556 -0.000 0.000 0.246 350 H C -2.285 172.986 175.328 -0.094 0.000 1.341 350 H CA -1.553 54.430 56.048 -0.108 0.000 1.469 350 H CB 1.131 30.825 29.762 -0.114 0.000 1.472 350 H HN -0.009 nan 8.280 nan 0.000 0.503 351 P HA -0.005 nan 4.420 nan 0.000 0.266 351 P C 1.139 178.437 177.300 -0.004 0.000 1.195 351 P CA 0.960 64.046 63.100 -0.022 0.000 0.768 351 P CB 0.977 32.658 31.700 -0.032 0.000 0.838 352 G N 1.574 110.366 108.800 -0.013 0.000 2.179 352 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 352 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 352 G C 0.037 174.930 174.900 -0.013 0.000 0.977 352 G CA 0.213 45.311 45.100 -0.003 0.000 0.641 352 G HN 0.622 nan 8.290 nan 0.000 0.533 353 K N -0.723 119.655 120.400 -0.036 0.000 2.443 353 K HA 0.781 5.101 4.320 -0.000 0.000 0.251 353 K C -0.769 175.742 176.600 -0.148 0.000 0.972 353 K CA -0.930 55.316 56.287 -0.068 0.000 0.833 353 K CB 2.152 34.622 32.500 -0.051 0.000 1.317 353 K HN 0.073 nan 8.250 nan 0.000 0.441 354 L N 2.996 124.096 121.223 -0.206 0.000 2.377 354 L HA 0.390 4.730 4.340 -0.000 0.000 0.270 354 L C -0.892 175.797 176.870 -0.302 0.000 0.991 354 L CA -0.845 53.765 54.840 -0.384 0.000 0.851 354 L CB 1.200 42.862 42.059 -0.663 0.000 1.218 354 L HN 0.459 nan 8.230 nan 0.000 0.420 355 I N 3.385 123.788 120.570 -0.278 0.000 2.243 355 I HA 0.074 4.244 4.170 -0.000 0.000 0.297 355 I C 0.800 176.815 176.117 -0.170 0.000 1.161 355 I CA 0.388 61.589 61.300 -0.164 0.000 1.298 355 I CB -0.177 37.735 38.000 -0.146 0.000 1.475 355 I HN 0.442 nan 8.210 nan 0.000 0.561 356 F N 3.543 123.452 119.950 -0.068 0.000 2.186 356 F HA 0.160 4.687 4.527 -0.000 0.000 0.299 356 F C 1.440 177.236 175.800 -0.005 0.000 1.090 356 F CA 0.980 58.959 58.000 -0.035 0.000 1.307 356 F CB 0.064 39.051 39.000 -0.021 0.000 1.019 356 F HN 0.483 nan 8.300 nan 0.000 0.489 357 A N -1.839 121.086 122.820 0.174 0.000 2.586 357 A HA 0.471 4.791 4.320 -0.000 0.000 0.291 357 A C -2.134 175.485 177.584 0.058 0.000 1.062 357 A CA -0.958 51.149 52.037 0.116 0.000 0.666 357 A CB 0.047 19.120 19.000 0.122 0.000 1.281 357 A HN -0.152 nan 8.150 nan 0.000 0.421 358 P HA -0.094 nan 4.420 nan 0.000 0.222 358 P C 0.101 177.383 177.300 -0.031 0.000 1.142 358 P CA 1.965 65.040 63.100 -0.041 0.000 0.788 358 P CB 0.303 31.944 31.700 -0.100 0.000 0.767 359 D N -1.750 118.651 120.400 0.001 0.000 2.740 359 D HA 0.184 4.824 4.640 -0.000 0.000 0.301 359 D C -0.951 175.360 176.300 0.018 0.000 1.408 359 D CA -0.210 53.790 54.000 -0.001 0.000 0.808 359 D CB -0.160 40.639 40.800 -0.002 0.000 1.128 359 D HN -0.139 nan 8.370 nan 0.000 0.465 360 L N 1.038 122.285 121.223 0.040 0.000 2.490 360 L HA 0.387 4.726 4.340 -0.000 0.000 0.261 360 L C -1.852 175.088 176.870 0.117 0.000 1.232 360 L CA -0.586 54.294 54.840 0.068 0.000 0.892 360 L CB 1.214 43.317 42.059 0.073 0.000 1.085 360 L HN -0.220 nan 8.230 nan 0.000 0.491 361 V N 4.671 124.625 119.914 0.067 0.000 2.370 361 V HA 0.551 4.671 4.120 -0.000 0.000 0.283 361 V C -0.041 176.099 176.094 0.077 0.000 1.023 361 V CA -0.395 61.934 62.300 0.049 0.000 0.857 361 V CB 1.690 33.493 31.823 -0.033 0.000 0.985 361 V HN 0.463 nan 8.190 nan 0.000 0.443 362 L N 4.821 126.118 121.223 0.124 0.000 2.362 362 L HA 0.598 4.937 4.340 -0.000 0.000 0.275 362 L C -0.584 176.334 176.870 0.080 0.000 0.998 362 L CA -0.789 54.137 54.840 0.142 0.000 0.820 362 L CB 2.187 44.408 42.059 0.270 0.000 1.270 362 L HN 0.724 nan 8.230 nan 0.000 0.415 363 D N 0.728 121.185 120.400 0.095 0.000 2.340 363 D HA 0.241 4.881 4.640 -0.000 0.000 0.251 363 D C 0.954 177.352 176.300 0.164 0.000 1.080 363 D CA -0.880 53.164 54.000 0.073 0.000 0.971 363 D CB 1.103 41.933 40.800 0.051 0.000 1.137 363 D HN 0.391 nan 8.370 nan 0.000 0.475 364 R N 0.510 121.097 120.500 0.145 0.000 2.162 364 R HA -0.279 4.061 4.340 -0.000 0.000 0.245 364 R C 0.757 177.202 176.300 0.241 0.000 1.129 364 R CA 2.269 58.515 56.100 0.242 0.000 0.940 364 R CB -0.535 29.848 30.300 0.138 0.000 0.875 364 R HN 0.575 nan 8.270 nan 0.000 0.437 365 D N 0.277 120.757 120.400 0.134 0.000 2.221 365 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 365 D C 1.559 177.905 176.300 0.076 0.000 0.982 365 D CA 1.202 55.253 54.000 0.084 0.000 0.857 365 D CB -0.253 40.580 40.800 0.055 0.000 0.934 365 D HN 0.532 nan 8.370 nan 0.000 0.475 366 E N 0.098 120.371 120.200 0.121 0.000 2.401 366 E HA -0.064 4.286 4.350 -0.000 0.000 0.199 366 E C 1.919 178.540 176.600 0.035 0.000 1.023 366 E CA 0.447 56.905 56.400 0.097 0.000 0.859 366 E CB -0.109 29.678 29.700 0.145 0.000 0.780 366 E HN 0.251 nan 8.360 nan 0.000 0.523 367 G N 0.779 109.576 108.800 -0.006 0.000 2.813 367 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.209 367 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.209 367 G C 1.218 175.976 174.900 -0.237 0.000 1.150 367 G CA -0.068 44.809 45.100 -0.371 0.000 0.785 367 G HN 0.110 nan 8.290 nan 0.000 0.535 368 K N -0.144 120.198 120.400 -0.097 0.000 2.296 368 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 368 K C 2.335 178.899 176.600 -0.059 0.000 1.048 368 K CA 0.464 56.712 56.287 -0.065 0.000 0.966 368 K CB -0.205 32.280 32.500 -0.025 0.000 0.754 368 K HN 0.305 nan 8.250 nan 0.000 0.466 369 C N 1.129 120.393 119.300 -0.060 0.000 2.396 369 C HA -0.096 4.364 4.460 -0.000 0.000 0.281 369 C C 1.486 176.447 174.990 -0.048 0.000 1.208 369 C CA 0.111 59.102 59.018 -0.044 0.000 1.754 369 C CB -0.505 27.212 27.740 -0.039 0.000 2.044 369 C HN 0.108 nan 8.230 nan 0.000 0.449 370 V N 1.887 121.758 119.914 -0.072 0.000 2.530 370 V HA 0.158 4.278 4.120 -0.000 0.000 0.282 370 V C 0.223 176.299 176.094 -0.031 0.000 1.048 370 V CA 0.011 62.287 62.300 -0.041 0.000 0.997 370 V CB 0.708 32.507 31.823 -0.041 0.000 0.987 370 V HN 0.448 nan 8.190 nan 0.000 0.477 371 E N 2.690 122.899 120.200 0.015 0.000 2.360 371 E HA 0.378 4.728 4.350 -0.000 0.000 0.269 371 E C 1.254 177.912 176.600 0.096 0.000 1.022 371 E CA 0.889 57.303 56.400 0.022 0.000 0.887 371 E CB 0.682 30.387 29.700 0.008 0.000 0.990 371 E HN 0.989 nan 8.360 nan 0.000 0.426 372 G N 4.266 113.101 108.800 0.059 0.000 2.253 372 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 372 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 372 G C 0.796 175.709 174.900 0.022 0.000 0.998 372 G CA 0.285 45.458 45.100 0.122 0.000 0.621 372 G HN 0.538 nan 8.290 nan 0.000 0.524 373 I N 0.334 120.819 120.570 -0.141 0.000 2.480 373 I HA 0.101 4.271 4.170 -0.000 0.000 0.251 373 I C 2.643 178.516 176.117 -0.406 0.000 1.124 373 I CA 1.402 62.461 61.300 -0.402 0.000 1.444 373 I CB -0.899 36.758 38.000 -0.572 0.000 1.098 373 I HN 0.308 nan 8.210 nan 0.000 0.428 374 L N 1.389 122.439 121.223 -0.288 0.000 2.079 374 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 374 L C 2.446 179.305 176.870 -0.017 0.000 1.081 374 L CA 1.917 56.660 54.840 -0.163 0.000 0.752 374 L CB -0.765 41.246 42.059 -0.080 0.000 0.896 374 L HN 0.277 nan 8.230 nan 0.000 0.433 375 E N -0.357 119.833 120.200 -0.018 0.000 2.085 375 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 375 E C 2.209 178.842 176.600 0.055 0.000 0.994 375 E CA 1.900 58.315 56.400 0.025 0.000 0.801 375 E CB -0.198 29.513 29.700 0.018 0.000 0.743 375 E HN 0.672 nan 8.360 nan 0.000 0.453 376 I N 0.206 120.805 120.570 0.048 0.000 2.252 376 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 376 I C 2.099 178.370 176.117 0.256 0.000 1.102 376 I CA 0.535 61.898 61.300 0.105 0.000 1.385 376 I CB -0.317 37.721 38.000 0.063 0.000 1.064 376 I HN 0.101 nan 8.210 nan 0.000 0.414 377 F N 1.526 121.484 119.950 0.013 0.000 2.161 377 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 377 F C 2.319 178.129 175.800 0.018 0.000 1.089 377 F CA 1.230 59.251 58.000 0.034 0.000 1.282 377 F CB -0.873 38.154 39.000 0.045 0.000 1.010 377 F HN 0.149 nan 8.300 nan 0.000 0.485 378 D N -0.612 119.915 120.400 0.211 0.000 2.178 378 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 378 D C 2.424 178.767 176.300 0.072 0.000 0.974 378 D CA 0.922 54.988 54.000 0.110 0.000 0.841 378 D CB -0.231 40.620 40.800 0.085 0.000 0.953 378 D HN 0.269 nan 8.370 nan 0.000 0.478 379 M N -0.126 119.524 119.600 0.083 0.000 2.200 379 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 379 M C 2.214 178.544 176.300 0.050 0.000 1.066 379 M CA 0.918 56.259 55.300 0.069 0.000 1.127 379 M CB -0.049 32.597 32.600 0.076 0.000 1.379 379 M HN -0.024 nan 8.290 nan 0.000 0.420 380 L N -0.192 121.060 121.223 0.049 0.000 2.072 380 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 380 L C 2.290 179.147 176.870 -0.021 0.000 1.079 380 L CA 0.966 55.812 54.840 0.009 0.000 0.752 380 L CB -0.576 41.460 42.059 -0.039 0.000 0.906 380 L HN 0.309 nan 8.230 nan 0.000 0.436 381 L N -0.389 120.819 121.223 -0.026 0.000 2.093 381 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 381 L C 2.825 179.679 176.870 -0.027 0.000 1.085 381 L CA 1.001 55.819 54.840 -0.037 0.000 0.755 381 L CB -0.646 41.400 42.059 -0.022 0.000 0.904 381 L HN 0.234 nan 8.230 nan 0.000 0.435 382 A N -0.517 122.289 122.820 -0.023 0.000 1.929 382 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 382 A C 2.347 179.874 177.584 -0.094 0.000 1.176 382 A CA 2.019 54.023 52.037 -0.054 0.000 0.628 382 A CB -0.709 18.259 19.000 -0.053 0.000 0.816 382 A HN 0.347 nan 8.150 nan 0.000 0.444 383 T N -0.215 114.295 114.554 -0.073 0.000 2.857 383 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 383 T C 1.997 176.673 174.700 -0.040 0.000 1.048 383 T CA 1.815 63.846 62.100 -0.115 0.000 1.139 383 T CB -0.476 68.391 68.868 -0.001 0.000 0.874 383 T HN 0.528 nan 8.240 nan 0.000 0.455 384 T N 1.682 116.277 114.554 0.068 0.000 2.746 384 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 384 T C 2.371 177.114 174.700 0.071 0.000 1.039 384 T CA 1.299 63.484 62.100 0.142 0.000 1.142 384 T CB -0.482 68.404 68.868 0.030 0.000 0.866 384 T HN 0.258 nan 8.240 nan 0.000 0.444 385 S N 0.446 116.140 115.700 -0.011 0.000 2.374 385 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 385 S C 2.208 176.779 174.600 -0.049 0.000 1.037 385 S CA 1.289 59.468 58.200 -0.034 0.000 1.024 385 S CB -0.212 62.957 63.200 -0.051 0.000 0.861 385 S HN 0.272 nan 8.310 nan 0.000 0.456 386 R N 0.341 120.772 120.500 -0.115 0.000 2.092 386 R HA 0.063 4.403 4.340 -0.000 0.000 0.231 386 R C 1.660 177.876 176.300 -0.140 0.000 1.119 386 R CA 1.479 57.469 56.100 -0.183 0.000 0.970 386 R CB -0.860 29.241 30.300 -0.332 0.000 0.864 386 R HN 0.391 nan 8.270 nan 0.000 0.440 387 F N 0.215 120.166 119.950 0.002 0.000 2.234 387 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 387 F C 2.426 178.240 175.800 0.023 0.000 1.087 387 F CA 1.422 59.443 58.000 0.036 0.000 1.340 387 F CB -0.446 38.598 39.000 0.073 0.000 1.031 387 F HN 0.060 nan 8.300 nan 0.000 0.500 388 R N 0.568 121.163 120.500 0.157 0.000 2.066 388 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 388 R C 2.128 178.450 176.300 0.035 0.000 1.131 388 R CA 1.543 57.677 56.100 0.057 0.000 0.955 388 R CB -0.160 30.136 30.300 -0.008 0.000 0.851 388 R HN 0.083 nan 8.270 nan 0.000 0.432 389 E N 0.829 121.038 120.200 0.015 0.000 2.118 389 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 389 E C 1.991 178.601 176.600 0.017 0.000 0.992 389 E CA 1.127 57.526 56.400 -0.001 0.000 0.804 389 E CB -0.179 29.506 29.700 -0.025 0.000 0.741 389 E HN 0.454 nan 8.360 nan 0.000 0.458 390 L N 0.381 121.629 121.223 0.043 0.000 2.552 390 L HA 0.025 4.365 4.340 -0.000 0.000 0.227 390 L C 0.351 177.272 176.870 0.084 0.000 1.146 390 L CA 0.177 55.054 54.840 0.062 0.000 0.858 390 L CB -0.281 41.832 42.059 0.090 0.000 0.969 390 L HN 0.022 nan 8.230 nan 0.000 0.451 391 K N 0.921 121.374 120.400 0.088 0.000 3.244 391 K HA -0.197 4.123 4.320 -0.000 0.000 0.270 391 K C -0.096 176.584 176.600 0.133 0.000 1.016 391 K CA 0.128 56.467 56.287 0.086 0.000 0.754 391 K CB -1.621 30.909 32.500 0.051 0.000 1.326 391 K HN 0.111 nan 8.250 nan 0.000 0.465 392 L N 1.760 123.105 121.223 0.204 0.000 2.578 392 L HA -0.081 4.259 4.340 -0.000 0.000 0.279 392 L C 0.691 177.711 176.870 0.249 0.000 1.227 392 L CA 1.036 56.014 54.840 0.230 0.000 0.900 392 L CB 0.493 42.719 42.059 0.278 0.000 1.144 392 L HN 0.112 nan 8.230 nan 0.000 0.496 393 Q N 3.203 123.098 119.800 0.159 0.000 2.212 393 Q HA 0.097 4.437 4.340 -0.000 0.000 0.238 393 Q C 0.875 176.947 176.000 0.119 0.000 0.955 393 Q CA -0.436 55.473 55.803 0.176 0.000 0.906 393 Q CB 0.759 29.559 28.738 0.102 0.000 1.215 393 Q HN 0.672 nan 8.270 nan 0.000 0.478 394 H N 1.569 120.723 119.070 0.141 0.000 2.353 394 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 394 H C 1.323 176.609 175.328 -0.070 0.000 1.090 394 H CA 1.816 57.874 56.048 0.016 0.000 1.327 394 H CB 0.588 30.470 29.762 0.199 0.000 1.383 394 H HN 0.473 nan 8.280 nan 0.000 0.508 395 K N 0.354 120.844 120.400 0.151 0.000 2.057 395 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 395 K C 2.272 178.879 176.600 0.012 0.000 1.049 395 K CA 1.599 57.932 56.287 0.076 0.000 0.931 395 K CB 0.079 32.615 32.500 0.060 0.000 0.714 395 K HN 0.458 nan 8.250 nan 0.000 0.440 396 E N -0.299 119.896 120.200 -0.007 0.000 2.047 396 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 396 E C 1.891 178.422 176.600 -0.116 0.000 0.987 396 E CA 1.233 57.615 56.400 -0.029 0.000 0.799 396 E CB -0.245 29.459 29.700 0.007 0.000 0.752 396 E HN 0.341 nan 8.360 nan 0.000 0.449 397 Y N 1.800 121.874 120.300 -0.377 0.000 2.165 397 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 397 Y C 1.858 177.501 175.900 -0.427 0.000 1.155 397 Y CA 1.375 59.105 58.100 -0.618 0.000 1.164 397 Y CB -0.292 37.316 38.460 -1.419 0.000 0.978 397 Y HN -0.054 nan 8.280 nan 0.000 0.513 398 L N -1.175 119.727 121.223 -0.536 0.000 2.083 398 L HA -0.273 4.067 4.340 -0.000 0.000 0.209 398 L C 2.586 179.302 176.870 -0.256 0.000 1.083 398 L CA 1.282 55.861 54.840 -0.436 0.000 0.752 398 L CB -0.791 41.202 42.059 -0.111 0.000 0.899 398 L HN 0.374 nan 8.230 nan 0.000 0.433 399 C N -1.375 117.830 119.300 -0.159 0.000 2.476 399 C HA -0.076 4.383 4.460 -0.000 0.000 0.278 399 C C 2.799 177.741 174.990 -0.080 0.000 1.274 399 C CA 0.147 59.124 59.018 -0.068 0.000 1.713 399 C CB -0.294 27.442 27.740 -0.006 0.000 2.039 399 C HN 0.309 nan 8.230 nan 0.000 0.484 400 V N 1.366 121.207 119.914 -0.123 0.000 2.287 400 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 400 V C 2.514 178.547 176.094 -0.103 0.000 1.053 400 V CA 2.270 64.519 62.300 -0.085 0.000 1.027 400 V CB -0.680 31.094 31.823 -0.081 0.000 0.646 400 V HN 0.582 nan 8.190 nan 0.000 0.447 401 K N 0.034 120.284 120.400 -0.250 0.000 2.097 401 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 401 K C 2.132 178.801 176.600 0.115 0.000 1.049 401 K CA 1.494 57.672 56.287 -0.182 0.000 0.933 401 K CB -0.302 31.903 32.500 -0.491 0.000 0.717 401 K HN 0.450 nan 8.250 nan 0.000 0.442 402 A N 0.861 123.756 122.820 0.125 0.000 1.930 402 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 402 A C 2.071 179.699 177.584 0.074 0.000 1.175 402 A CA 1.460 53.577 52.037 0.134 0.000 0.627 402 A CB -0.398 18.611 19.000 0.015 0.000 0.815 402 A HN 0.320 nan 8.150 nan 0.000 0.443 403 M N -0.642 118.986 119.600 0.046 0.000 2.159 403 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 403 M C 2.027 178.365 176.300 0.064 0.000 1.063 403 M CA 1.362 56.689 55.300 0.045 0.000 1.110 403 M CB -0.526 32.095 32.600 0.034 0.000 1.374 403 M HN 0.376 nan 8.290 nan 0.000 0.411 404 I N 0.267 120.880 120.570 0.073 0.000 2.208 404 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 404 I C 2.450 178.631 176.117 0.108 0.000 1.097 404 I CA 1.009 62.358 61.300 0.081 0.000 1.363 404 I CB -0.407 37.633 38.000 0.067 0.000 1.051 404 I HN 0.296 nan 8.210 nan 0.000 0.413 405 L N 0.895 122.210 121.223 0.153 0.000 2.005 405 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 405 L C 2.232 179.178 176.870 0.127 0.000 1.072 405 L CA 1.860 56.797 54.840 0.162 0.000 0.744 405 L CB -0.560 41.597 42.059 0.164 0.000 0.895 405 L HN 0.112 nan 8.230 nan 0.000 0.433 406 L N -0.222 121.060 121.223 0.099 0.000 2.201 406 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 406 L C 1.559 178.475 176.870 0.077 0.000 1.105 406 L CA 1.251 56.148 54.840 0.095 0.000 0.775 406 L CB -0.601 41.500 42.059 0.070 0.000 0.913 406 L HN 0.428 nan 8.230 nan 0.000 0.440 407 N N -0.740 118.001 118.700 0.068 0.000 2.235 407 N HA -0.056 4.684 4.740 -0.000 0.000 0.209 407 N C 1.714 177.257 175.510 0.055 0.000 1.122 407 N CA 0.550 53.631 53.050 0.050 0.000 0.845 407 N CB 0.260 38.771 38.487 0.040 0.000 1.004 407 N HN 0.180 nan 8.380 nan 0.000 0.499 408 S N -1.964 113.782 115.700 0.077 0.000 2.383 408 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 408 S C 0.902 175.551 174.600 0.082 0.000 1.026 408 S CA 0.270 58.518 58.200 0.080 0.000 0.981 408 S CB -0.238 63.026 63.200 0.106 0.000 0.818 408 S HN 0.128 nan 8.310 nan 0.000 0.472 409 S N -0.183 115.572 115.700 0.091 0.000 2.502 409 S HA 0.574 5.043 4.470 -0.000 0.000 0.304 409 S C 0.449 175.081 174.600 0.053 0.000 1.097 409 S CA -0.824 57.443 58.200 0.111 0.000 1.045 409 S CB 1.237 64.537 63.200 0.168 0.000 1.019 409 S HN 0.233 nan 8.310 nan 0.000 0.481 410 M N 4.000 123.570 119.600 -0.050 0.000 2.236 410 M HA 0.094 4.574 4.480 -0.000 0.000 0.266 410 M C 0.986 177.205 176.300 -0.135 0.000 1.070 410 M CA 1.472 56.679 55.300 -0.155 0.000 1.137 410 M CB -1.345 31.071 32.600 -0.307 0.000 1.378 410 M HN 0.903 nan 8.290 nan 0.000 0.426 411 Y N 1.268 121.596 120.300 0.046 0.000 2.069 411 Y HA -0.193 4.357 4.550 -0.000 0.000 0.278 411 Y C -0.437 175.514 175.900 0.085 0.000 1.175 411 Y CA 1.902 60.043 58.100 0.067 0.000 1.134 411 Y CB -2.702 35.807 38.460 0.082 0.000 0.965 411 Y HN 0.298 nan 8.280 nan 0.000 0.498 412 P HA -0.104 nan 4.420 nan 0.000 0.242 412 P C 0.691 178.060 177.300 0.114 0.000 1.198 412 P CA 1.245 64.456 63.100 0.185 0.000 0.756 412 P CB 0.167 31.936 31.700 0.116 0.000 0.911 413 L N -0.972 120.300 121.223 0.081 0.000 2.948 413 L HA 0.187 4.527 4.340 -0.000 0.000 0.259 413 L C 0.664 177.547 176.870 0.021 0.000 1.136 413 L CA 0.044 54.903 54.840 0.033 0.000 0.959 413 L CB 0.918 42.980 42.059 0.006 0.000 1.370 413 L HN -0.169 nan 8.230 nan 0.000 0.552 423 S N 1.625 117.345 115.700 0.032 0.000 2.370 423 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 423 S C 2.368 176.960 174.600 -0.013 0.000 1.033 423 S CA 2.332 60.544 58.200 0.020 0.000 1.011 423 S CB -0.575 62.638 63.200 0.022 0.000 0.852 423 S HN 0.808 nan 8.310 nan 0.000 0.457 424 R N 1.175 121.674 120.500 -0.001 0.000 2.096 424 R HA -0.068 4.272 4.340 -0.000 0.000 0.240 424 R C 2.219 178.543 176.300 0.040 0.000 1.139 424 R CA 2.150 58.241 56.100 -0.015 0.000 0.952 424 R CB -1.434 28.922 30.300 0.094 0.000 0.854 424 R HN 0.677 nan 8.270 nan 0.000 0.436 425 K N -0.242 120.219 120.400 0.101 0.000 2.057 425 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 425 K C 2.247 178.887 176.600 0.066 0.000 1.049 425 K CA 1.415 57.773 56.287 0.118 0.000 0.931 425 K CB -0.336 32.197 32.500 0.055 0.000 0.714 425 K HN 0.265 nan 8.250 nan 0.000 0.440 426 L N 1.056 122.291 121.223 0.019 0.000 2.046 426 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 426 L C 2.183 179.048 176.870 -0.009 0.000 1.077 426 L CA 1.718 56.567 54.840 0.014 0.000 0.747 426 L CB -0.610 41.458 42.059 0.016 0.000 0.896 426 L HN 0.116 nan 8.230 nan 0.000 0.432 427 A N -1.432 121.341 122.820 -0.079 0.000 1.902 427 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 427 A C 2.177 179.674 177.584 -0.145 0.000 1.181 427 A CA 1.701 53.650 52.037 -0.146 0.000 0.623 427 A CB -0.905 17.941 19.000 -0.256 0.000 0.818 427 A HN 0.662 nan 8.150 nan 0.000 0.443 428 H N -0.786 118.288 119.070 0.007 0.000 2.395 428 H HA 0.034 4.590 4.556 -0.000 0.000 0.299 428 H C 2.110 177.439 175.328 0.003 0.000 1.070 428 H CA 1.286 57.336 56.048 0.002 0.000 1.356 428 H CB -0.340 29.421 29.762 -0.002 0.000 1.401 428 H HN 0.407 nan 8.280 nan 0.000 0.524 429 L N 0.116 121.406 121.223 0.112 0.000 2.027 429 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 429 L C 2.423 179.321 176.870 0.047 0.000 1.074 429 L CA 0.559 55.440 54.840 0.068 0.000 0.745 429 L CB -0.164 41.931 42.059 0.060 0.000 0.898 429 L HN 0.151 nan 8.230 nan 0.000 0.433 430 L N 0.125 121.371 121.223 0.037 0.000 2.083 430 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 430 L C 2.189 179.076 176.870 0.029 0.000 1.083 430 L CA 1.720 56.578 54.840 0.029 0.000 0.752 430 L CB -0.976 41.094 42.059 0.019 0.000 0.899 430 L HN 0.298 nan 8.230 nan 0.000 0.433 431 N N -0.253 118.466 118.700 0.033 0.000 2.270 431 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 431 N C 1.810 177.346 175.510 0.043 0.000 1.016 431 N CA 1.311 54.385 53.050 0.040 0.000 0.870 431 N CB -0.219 38.300 38.487 0.054 0.000 0.979 431 N HN 0.465 nan 8.380 nan 0.000 0.431 432 A N 0.834 123.680 122.820 0.044 0.000 1.877 432 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 432 A C 2.471 180.069 177.584 0.022 0.000 1.186 432 A CA 1.281 53.333 52.037 0.026 0.000 0.620 432 A CB -0.739 18.272 19.000 0.018 0.000 0.822 432 A HN 0.097 nan 8.150 nan 0.000 0.443 433 V N -0.220 119.708 119.914 0.024 0.000 2.427 433 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 433 V C 2.689 178.808 176.094 0.041 0.000 1.051 433 V CA 2.363 64.678 62.300 0.025 0.000 1.048 433 V CB -1.291 30.542 31.823 0.017 0.000 0.666 433 V HN 0.600 nan 8.190 nan 0.000 0.456 434 T N -0.530 114.049 114.554 0.042 0.000 2.746 434 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 434 T C 1.725 176.465 174.700 0.066 0.000 1.039 434 T CA 1.614 63.744 62.100 0.049 0.000 1.142 434 T CB -0.366 68.527 68.868 0.041 0.000 0.866 434 T HN 0.449 nan 8.240 nan 0.000 0.444 435 D N 1.195 121.633 120.400 0.063 0.000 2.123 435 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 435 D C 2.387 178.766 176.300 0.132 0.000 0.992 435 D CA 1.290 55.338 54.000 0.080 0.000 0.833 435 D CB -0.350 40.477 40.800 0.046 0.000 0.954 435 D HN 0.387 nan 8.370 nan 0.000 0.455 436 A N 0.892 123.779 122.820 0.112 0.000 1.883 436 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 436 A C 2.207 179.948 177.584 0.262 0.000 1.186 436 A CA 1.217 53.365 52.037 0.186 0.000 0.624 436 A CB -0.768 18.295 19.000 0.105 0.000 0.822 436 A HN 0.270 nan 8.150 nan 0.000 0.444 437 L N -0.094 121.219 121.223 0.150 0.000 2.046 437 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 437 L C 2.333 179.266 176.870 0.105 0.000 1.077 437 L CA 1.878 56.783 54.840 0.109 0.000 0.747 437 L CB -0.506 41.594 42.059 0.067 0.000 0.896 437 L HN 0.138 nan 8.230 nan 0.000 0.432 438 V N -1.161 118.824 119.914 0.118 0.000 2.407 438 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 438 V C 2.126 178.298 176.094 0.131 0.000 1.055 438 V CA 1.955 64.317 62.300 0.102 0.000 1.049 438 V CB -0.953 30.930 31.823 0.099 0.000 0.662 438 V HN 0.795 nan 8.190 nan 0.000 0.455 439 W N 0.396 121.702 121.300 0.010 0.000 2.379 439 W HA -0.141 4.519 4.660 -0.000 0.000 0.307 439 W C 2.267 178.793 176.519 0.012 0.000 1.200 439 W CA 1.761 59.112 57.345 0.010 0.000 1.297 439 W CB -0.569 28.895 29.460 0.007 0.000 1.140 439 W HN 0.011 nan 8.180 nan 0.000 0.507 440 V N 1.716 121.567 119.914 -0.106 0.000 2.252 440 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 440 V C 2.336 178.267 176.094 -0.271 0.000 1.056 440 V CA 2.430 64.531 62.300 -0.332 0.000 1.022 440 V CB -0.948 30.839 31.823 -0.059 0.000 0.641 440 V HN 0.243 nan 8.190 nan 0.000 0.445 441 I N 0.085 120.583 120.570 -0.119 0.000 2.286 441 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 441 I C 2.641 178.689 176.117 -0.115 0.000 1.115 441 I CA 1.425 62.675 61.300 -0.083 0.000 1.392 441 I CB -0.644 37.343 38.000 -0.022 0.000 1.065 441 I HN 0.317 nan 8.210 nan 0.000 0.418 442 A N 2.010 124.750 122.820 -0.133 0.000 1.883 442 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 442 A C 2.181 179.660 177.584 -0.175 0.000 1.186 442 A CA 2.034 54.000 52.037 -0.119 0.000 0.624 442 A CB -0.648 18.313 19.000 -0.066 0.000 0.822 442 A HN 0.576 nan 8.150 nan 0.000 0.444 443 K N 0.088 120.290 120.400 -0.330 0.000 2.589 443 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 443 K C 1.415 177.900 176.600 -0.192 0.000 1.029 443 K CA 1.096 57.210 56.287 -0.288 0.000 1.031 443 K CB -0.250 31.974 32.500 -0.460 0.000 0.821 443 K HN 0.259 nan 8.250 nan 0.000 0.502 444 S N 0.587 116.193 115.700 -0.156 0.000 2.481 444 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 444 S C 1.497 176.058 174.600 -0.065 0.000 0.996 444 S CA 0.847 58.989 58.200 -0.097 0.000 0.942 444 S CB -0.600 62.556 63.200 -0.074 0.000 0.768 444 S HN 0.745 nan 8.310 nan 0.000 0.520 445 G N 1.133 109.895 108.800 -0.065 0.000 2.162 445 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 445 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 445 G C 0.231 175.115 174.900 -0.028 0.000 0.976 445 G CA 0.518 45.593 45.100 -0.041 0.000 0.655 445 G HN 0.932 nan 8.290 nan 0.000 0.533 446 I N -0.431 120.123 120.570 -0.028 0.000 2.886 446 I HA 0.717 4.887 4.170 -0.000 0.000 0.299 446 I C 1.068 177.178 176.117 -0.012 0.000 1.044 446 I CA -0.345 60.945 61.300 -0.017 0.000 1.310 446 I CB 1.044 39.035 38.000 -0.015 0.000 1.441 446 I HN 0.363 nan 8.210 nan 0.000 0.578 447 S N 2.658 118.354 115.700 -0.007 0.000 2.580 447 S HA 0.063 4.533 4.470 -0.000 0.000 0.266 447 S C 0.962 175.561 174.600 -0.002 0.000 1.354 447 S CA -0.068 58.130 58.200 -0.003 0.000 1.008 447 S CB 1.052 64.251 63.200 -0.002 0.000 0.898 447 S HN 0.734 nan 8.310 nan 0.000 0.555 448 S N 0.411 116.112 115.700 0.001 0.000 2.423 448 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 448 S C 1.922 176.526 174.600 0.005 0.000 1.014 448 S CA 0.887 59.090 58.200 0.005 0.000 0.965 448 S CB -0.429 62.775 63.200 0.007 0.000 0.785 448 S HN 0.755 nan 8.310 nan 0.000 0.495 449 Q N 1.126 120.928 119.800 0.004 0.000 2.123 449 Q HA -0.075 4.265 4.340 -0.000 0.000 0.199 449 Q C 1.883 177.886 176.000 0.004 0.000 0.966 449 Q CA 1.230 57.035 55.803 0.004 0.000 0.845 449 Q CB -0.130 28.610 28.738 0.003 0.000 0.907 449 Q HN 0.626 nan 8.270 nan 0.000 0.439 450 Q N -0.300 119.502 119.800 0.002 0.000 2.172 450 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 450 Q C 2.116 178.119 176.000 0.004 0.000 0.964 450 Q CA 0.964 56.768 55.803 0.002 0.000 0.855 450 Q CB 0.081 28.819 28.738 -0.000 0.000 0.918 450 Q HN 0.445 nan 8.270 nan 0.000 0.444 451 Q N -0.085 119.717 119.800 0.003 0.000 2.050 451 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 451 Q C 2.223 178.229 176.000 0.011 0.000 0.980 451 Q CA 1.489 57.295 55.803 0.004 0.000 0.840 451 Q CB 0.042 28.781 28.738 0.003 0.000 0.898 451 Q HN 0.225 nan 8.270 nan 0.000 0.424 452 S N 0.500 116.207 115.700 0.012 0.000 2.383 452 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 452 S C 1.813 176.422 174.600 0.014 0.000 1.026 452 S CA 1.064 59.273 58.200 0.014 0.000 0.981 452 S CB -0.122 63.085 63.200 0.012 0.000 0.818 452 S HN 0.218 nan 8.310 nan 0.000 0.472 453 M N 1.292 120.899 119.600 0.011 0.000 2.175 453 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 453 M C 2.027 178.337 176.300 0.016 0.000 1.063 453 M CA 1.303 56.610 55.300 0.011 0.000 1.119 453 M CB -0.243 32.362 32.600 0.007 0.000 1.377 453 M HN 0.124 nan 8.290 nan 0.000 0.415 454 R N -0.579 119.932 120.500 0.018 0.000 2.073 454 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 454 R C 2.025 178.346 176.300 0.035 0.000 1.120 454 R CA 1.253 57.369 56.100 0.026 0.000 0.967 454 R CB -0.447 29.867 30.300 0.023 0.000 0.862 454 R HN 0.358 nan 8.270 nan 0.000 0.436 455 L N 0.810 122.051 121.223 0.031 0.000 2.012 455 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 455 L C 2.231 179.124 176.870 0.038 0.000 1.073 455 L CA 2.297 57.159 54.840 0.038 0.000 0.748 455 L CB -0.822 41.257 42.059 0.033 0.000 0.891 455 L HN 0.235 nan 8.230 nan 0.000 0.431 456 A N -0.543 122.294 122.820 0.029 0.000 1.908 456 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 456 A C 2.126 179.726 177.584 0.027 0.000 1.181 456 A CA 2.182 54.234 52.037 0.024 0.000 0.627 456 A CB -1.066 17.944 19.000 0.016 0.000 0.818 456 A HN 0.726 nan 8.150 nan 0.000 0.445 457 N N -0.649 118.068 118.700 0.027 0.000 2.188 457 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 457 N C 1.460 176.993 175.510 0.039 0.000 1.018 457 N CA 1.000 54.064 53.050 0.023 0.000 0.858 457 N CB -0.153 38.344 38.487 0.017 0.000 0.989 457 N HN 0.260 nan 8.380 nan 0.000 0.426 458 L N 1.169 122.435 121.223 0.071 0.000 2.005 458 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 458 L C 2.033 178.975 176.870 0.121 0.000 1.072 458 L CA 1.364 56.281 54.840 0.128 0.000 0.744 458 L CB -0.957 41.181 42.059 0.132 0.000 0.895 458 L HN 0.234 nan 8.230 nan 0.000 0.433 459 L N -1.746 119.526 121.223 0.081 0.000 2.131 459 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 459 L C 2.501 179.401 176.870 0.050 0.000 1.092 459 L CA 1.101 55.981 54.840 0.066 0.000 0.759 459 L CB -0.495 41.590 42.059 0.043 0.000 0.903 459 L HN 0.321 nan 8.230 nan 0.000 0.435 460 M N -0.596 119.028 119.600 0.039 0.000 2.229 460 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 460 M C 2.202 178.534 176.300 0.052 0.000 1.063 460 M CA 1.471 56.784 55.300 0.021 0.000 1.114 460 M CB -0.210 32.405 32.600 0.024 0.000 1.387 460 M HN 0.273 nan 8.290 nan 0.000 0.420 461 L N 0.071 121.340 121.223 0.076 0.000 2.275 461 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 461 L C 2.195 179.152 176.870 0.145 0.000 1.119 461 L CA 0.681 55.574 54.840 0.089 0.000 0.790 461 L CB -0.484 41.474 42.059 -0.168 0.000 0.919 461 L HN 0.374 nan 8.230 nan 0.000 0.443 462 L N -1.192 120.107 121.223 0.127 0.000 2.131 462 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 462 L C 2.640 179.543 176.870 0.055 0.000 1.092 462 L CA 0.885 55.795 54.840 0.116 0.000 0.759 462 L CB -0.516 41.593 42.059 0.085 0.000 0.903 462 L HN 0.207 nan 8.230 nan 0.000 0.435 463 S N -1.103 114.578 115.700 -0.031 0.000 2.382 463 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 463 S C 1.781 176.301 174.600 -0.132 0.000 1.027 463 S CA 1.267 59.389 58.200 -0.131 0.000 0.991 463 S CB -0.311 62.724 63.200 -0.276 0.000 0.823 463 S HN 0.544 nan 8.310 nan 0.000 0.469 464 H N -0.037 119.054 119.070 0.035 0.000 2.395 464 H HA 0.066 4.622 4.556 -0.000 0.000 0.299 464 H C 2.068 177.463 175.328 0.111 0.000 1.070 464 H CA 1.256 57.345 56.048 0.068 0.000 1.356 464 H CB -0.072 29.692 29.762 0.002 0.000 1.401 464 H HN 0.143 nan 8.280 nan 0.000 0.524 465 V N 0.714 120.754 119.914 0.210 0.000 2.358 465 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 465 V C 2.431 178.593 176.094 0.112 0.000 1.047 465 V CA 1.861 64.264 62.300 0.172 0.000 1.035 465 V CB -0.356 31.579 31.823 0.187 0.000 0.658 465 V HN 0.253 nan 8.190 nan 0.000 0.452 466 R N 0.061 120.619 120.500 0.096 0.000 2.081 466 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 466 R C 2.301 178.655 176.300 0.091 0.000 1.131 466 R CA 2.009 58.148 56.100 0.065 0.000 0.960 466 R CB -0.841 29.487 30.300 0.047 0.000 0.856 466 R HN 0.668 nan 8.270 nan 0.000 0.436 467 H N -0.397 118.680 119.070 0.011 0.000 2.321 467 H HA 0.075 4.631 4.556 -0.000 0.000 0.300 467 H C 1.596 176.944 175.328 0.033 0.000 1.087 467 H CA 2.170 58.229 56.048 0.018 0.000 1.319 467 H CB -0.419 29.361 29.762 0.030 0.000 1.379 467 H HN 0.315 nan 8.280 nan 0.000 0.501 468 A N -0.922 121.912 122.820 0.024 0.000 2.015 468 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 468 A C 2.627 180.181 177.584 -0.051 0.000 1.163 468 A CA 1.646 53.662 52.037 -0.035 0.000 0.646 468 A CB -0.911 18.116 19.000 0.046 0.000 0.806 468 A HN 0.487 nan 8.150 nan 0.000 0.448 469 S N 0.155 115.832 115.700 -0.039 0.000 2.368 469 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 469 S C 1.943 176.480 174.600 -0.105 0.000 1.029 469 S CA 1.441 59.589 58.200 -0.087 0.000 0.988 469 S CB -0.484 62.664 63.200 -0.086 0.000 0.838 469 S HN 0.672 nan 8.310 nan 0.000 0.462 470 N N 1.369 120.022 118.700 -0.079 0.000 2.188 470 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 470 N C 1.643 177.107 175.510 -0.076 0.000 1.018 470 N CA 0.869 53.879 53.050 -0.066 0.000 0.858 470 N CB -0.270 38.200 38.487 -0.028 0.000 0.989 470 N HN 0.326 nan 8.380 nan 0.000 0.426 471 K N 0.664 120.991 120.400 -0.121 0.000 2.057 471 K HA 0.019 4.339 4.320 -0.000 0.000 0.206 471 K C 2.076 178.668 176.600 -0.014 0.000 1.050 471 K CA 0.934 57.168 56.287 -0.088 0.000 0.935 471 K CB -0.932 31.483 32.500 -0.143 0.000 0.715 471 K HN 0.241 nan 8.250 nan 0.000 0.439 472 G N 1.180 109.963 108.800 -0.028 0.000 2.422 472 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 472 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 472 G C 1.526 176.444 174.900 0.030 0.000 1.146 472 G CA 0.571 45.673 45.100 0.003 0.000 0.769 472 G HN 0.107 nan 8.290 nan 0.000 0.547 473 M N 0.410 119.992 119.600 -0.030 0.000 2.132 473 M HA 0.023 4.503 4.480 -0.000 0.000 0.263 473 M C 2.234 178.552 176.300 0.030 0.000 1.065 473 M CA 1.051 56.342 55.300 -0.014 0.000 1.122 473 M CB -1.046 31.514 32.600 -0.067 0.000 1.365 473 M HN 0.435 nan 8.290 nan 0.000 0.411 474 E N -0.621 119.592 120.200 0.022 0.000 2.051 474 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 474 E C 2.198 178.825 176.600 0.044 0.000 0.991 474 E CA 1.140 57.553 56.400 0.021 0.000 0.799 474 E CB -0.178 29.529 29.700 0.012 0.000 0.748 474 E HN 0.467 nan 8.360 nan 0.000 0.449 475 H N 0.552 119.616 119.070 -0.010 0.000 2.387 475 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 475 H C 2.227 177.563 175.328 0.014 0.000 1.090 475 H CA 1.495 57.541 56.048 -0.003 0.000 1.332 475 H CB -0.033 29.726 29.762 -0.004 0.000 1.386 475 H HN 0.267 nan 8.280 nan 0.000 0.516 476 L N 0.702 122.057 121.223 0.220 0.000 2.093 476 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 476 L C 2.341 179.263 176.870 0.086 0.000 1.085 476 L CA 1.225 56.180 54.840 0.191 0.000 0.755 476 L CB -0.604 41.584 42.059 0.215 0.000 0.904 476 L HN 0.230 nan 8.230 nan 0.000 0.435 477 L N -0.653 120.596 121.223 0.044 0.000 2.179 477 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 477 L C 1.700 178.553 176.870 -0.028 0.000 1.096 477 L CA 0.484 55.328 54.840 0.007 0.000 0.779 477 L CB -0.572 41.478 42.059 -0.014 0.000 0.922 477 L HN 0.314 nan 8.230 nan 0.000 0.443 478 N N -0.232 118.429 118.700 -0.065 0.000 2.521 478 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 478 N C 0.698 176.120 175.510 -0.145 0.000 1.146 478 N CA 0.330 53.317 53.050 -0.106 0.000 0.893 478 N CB 0.175 38.579 38.487 -0.139 0.000 0.975 478 N HN 0.288 nan 8.380 nan 0.000 0.451 479 M N 1.660 121.182 119.600 -0.130 0.000 2.248 479 M HA 0.105 4.585 4.480 -0.000 0.000 0.337 479 M C 0.587 176.857 176.300 -0.049 0.000 1.121 479 M CA 0.285 55.521 55.300 -0.107 0.000 1.155 479 M CB 0.573 33.163 32.600 -0.018 0.000 1.514 479 M HN 0.010 nan 8.290 nan 0.000 0.452 484 V N -3.476 116.446 119.914 0.014 0.000 3.065 484 V HA 0.750 4.870 4.120 -0.000 0.000 0.312 484 V C -0.514 175.592 176.094 0.020 0.000 1.412 484 V CA -0.718 61.593 62.300 0.019 0.000 1.039 484 V CB 2.111 33.951 31.823 0.028 0.000 1.077 484 V HN -0.267 nan 8.190 nan 0.000 0.473 485 V N 1.822 121.751 119.914 0.025 0.000 2.513 485 V HA 0.554 4.674 4.120 -0.000 0.000 0.299 485 V C -2.355 173.758 176.094 0.030 0.000 1.035 485 V CA -1.389 60.923 62.300 0.020 0.000 0.889 485 V CB 1.731 33.561 31.823 0.012 0.000 0.988 485 V HN 0.959 nan 8.190 nan 0.000 0.440 486 P HA 0.207 nan 4.420 nan 0.000 0.241 486 P C 0.749 178.053 177.300 0.006 0.000 1.780 486 P CA -0.056 63.065 63.100 0.036 0.000 1.111 486 P CB 1.125 32.843 31.700 0.030 0.000 1.852 487 V N 2.440 122.361 119.914 0.011 0.000 2.295 487 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 487 V C 2.172 178.146 176.094 -0.199 0.000 1.049 487 V CA 1.698 63.944 62.300 -0.091 0.000 1.024 487 V CB -1.598 30.187 31.823 -0.063 0.000 0.648 487 V HN 0.314 nan 8.190 nan 0.000 0.447 488 Y N 1.572 121.764 120.300 -0.180 0.000 2.128 488 Y HA -0.273 4.276 4.550 -0.000 0.000 0.284 488 Y C 2.472 178.288 175.900 -0.139 0.000 1.154 488 Y CA 2.127 60.119 58.100 -0.180 0.000 1.149 488 Y CB -0.415 38.058 38.460 0.021 0.000 0.976 488 Y HN 0.341 nan 8.280 nan 0.000 0.505 489 D N -0.096 120.269 120.400 -0.058 0.000 2.144 489 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 489 D C 2.320 178.515 176.300 -0.175 0.000 0.978 489 D CA 1.444 55.382 54.000 -0.104 0.000 0.833 489 D CB -0.345 40.458 40.800 0.005 0.000 0.961 489 D HN 0.405 nan 8.370 nan 0.000 0.470 490 L N 0.365 121.491 121.223 -0.163 0.000 2.093 490 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 490 L C 2.451 179.185 176.870 -0.227 0.000 1.085 490 L CA 0.353 55.097 54.840 -0.160 0.000 0.755 490 L CB -0.279 41.701 42.059 -0.131 0.000 0.904 490 L HN 0.059 nan 8.230 nan 0.000 0.435 491 L N -0.097 120.914 121.223 -0.354 0.000 2.046 491 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 491 L C 2.301 178.964 176.870 -0.345 0.000 1.077 491 L CA 1.704 56.295 54.840 -0.415 0.000 0.747 491 L CB -0.398 41.250 42.059 -0.684 0.000 0.896 491 L HN 0.105 nan 8.230 nan 0.000 0.432 492 L N -0.740 120.235 121.223 -0.414 0.000 2.131 492 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 492 L C 2.506 179.281 176.870 -0.158 0.000 1.092 492 L CA 1.421 56.085 54.840 -0.294 0.000 0.759 492 L CB -0.661 41.211 42.059 -0.311 0.000 0.903 492 L HN 0.416 nan 8.230 nan 0.000 0.435 493 E N -0.054 120.059 120.200 -0.145 0.000 2.072 493 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 493 E C 2.302 178.860 176.600 -0.069 0.000 0.985 493 E CA 1.197 57.544 56.400 -0.088 0.000 0.801 493 E CB -0.097 29.555 29.700 -0.080 0.000 0.750 493 E HN 0.487 nan 8.360 nan 0.000 0.452 494 M N 0.495 120.039 119.600 -0.092 0.000 2.213 494 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 494 M C 2.147 178.441 176.300 -0.011 0.000 1.062 494 M CA 1.076 56.337 55.300 -0.064 0.000 1.105 494 M CB -0.059 32.480 32.600 -0.102 0.000 1.385 494 M HN 0.126 nan 8.290 nan 0.000 0.417 495 L N -0.588 120.620 121.223 -0.026 0.000 2.156 495 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 495 L C 1.978 178.881 176.870 0.056 0.000 1.095 495 L CA 1.185 56.053 54.840 0.046 0.000 0.770 495 L CB -1.021 41.032 42.059 -0.009 0.000 0.914 495 L HN 0.353 nan 8.230 nan 0.000 0.439 496 N N 0.488 119.193 118.700 0.008 0.000 2.216 496 N HA -0.075 4.664 4.740 -0.000 0.000 0.183 496 N C 1.849 177.372 175.510 0.022 0.000 1.017 496 N CA 1.270 54.323 53.050 0.006 0.000 0.861 496 N CB 0.058 38.538 38.487 -0.011 0.000 0.986 496 N HN 0.230 nan 8.380 nan 0.000 0.428 497 A N -0.438 122.399 122.820 0.029 0.000 1.933 497 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 497 A C 2.106 179.746 177.584 0.094 0.000 1.175 497 A CA 1.536 53.596 52.037 0.040 0.000 0.628 497 A CB -1.019 17.994 19.000 0.022 0.000 0.814 497 A HN 0.617 nan 8.150 nan 0.000 0.444 498 H N -1.150 117.918 119.070 -0.005 0.000 2.326 498 H HA 0.263 4.819 4.556 -0.000 0.000 0.301 498 H C 0.728 176.064 175.328 0.014 0.000 1.081 498 H CA 1.338 57.394 56.048 0.013 0.000 1.334 498 H CB 0.071 29.850 29.762 0.028 0.000 1.385 498 H HN 0.531 nan 8.280 nan 0.000 0.504 499 V N 0.000 119.875 119.914 -0.065 0.000 2.409 499 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 499 V CA 0.000 nan 62.300 nan 0.000 1.235 499 V CB 0.000 nan 31.823 nan 0.000 1.184 499 V HN 0.000 nan 8.190 nan 0.000 0.556