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 2g2i_1_A DATA FIRST_RESID 229 DATA SEQUENCE SPNYDKWEME RTDITMKHKL GGXXXGEVYE GVWKKYSLTV AVKTLKEDTM DATA SEQUENCE EVEEFLKEAA VMKEIKHPNL VQLLGVCTRE PPFYIITEFM TYGNLLDYLR DATA SEQUENCE ECNRQEVNAV VLLYMATQIS SAMEYLEKKN FIHRDLAARN CLVGENHLVK DATA SEQUENCE VADFGLSRLM TGDTYTAPAG AKFPIKWTAP ESLAYNKFSI KSDVWAFGVL DATA SEQUENCE LWEIATYGMS PYPGIDLSQV YELLEKDYRM ERPEGCPEKV YELMRACWQW DATA SEQUENCE NPSDRPSFAE IHQAFETMFQ ESSI 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 229 S HA 0.000 nan 4.470 nan 0.000 0.327 229 S C 0.000 174.720 174.600 0.200 0.000 1.055 229 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 229 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 230 P HA 0.426 nan 4.420 nan 0.000 0.286 230 P C 0.802 178.302 177.300 0.335 0.000 1.293 230 P CA -0.631 62.724 63.100 0.425 0.000 0.770 230 P CB 0.485 32.276 31.700 0.152 0.000 1.206 231 N N -0.247 118.683 118.700 0.383 0.000 2.003 231 N HA -0.177 4.564 4.740 0.002 0.000 0.179 231 N C 1.493 177.027 175.510 0.040 0.000 1.136 231 N CA 1.594 54.760 53.050 0.192 0.000 0.960 231 N CB -1.280 37.376 38.487 0.281 0.000 0.992 231 N HN 0.422 nan 8.380 nan 0.000 0.425 232 Y N 0.065 120.432 120.300 0.111 0.000 2.578 232 Y HA 0.092 4.643 4.550 0.002 0.000 0.297 232 Y C 0.443 176.378 175.900 0.059 0.000 1.176 232 Y CA 0.281 58.425 58.100 0.072 0.000 1.315 232 Y CB 0.124 38.621 38.460 0.061 0.000 1.031 232 Y HN 0.225 nan 8.280 nan 0.000 0.524 233 D N -2.247 118.260 120.400 0.179 0.000 2.639 233 D HA 0.147 4.788 4.640 0.002 0.000 0.271 233 D C 0.439 176.771 176.300 0.052 0.000 1.254 233 D CA -0.449 53.621 54.000 0.118 0.000 0.810 233 D CB 1.405 42.285 40.800 0.134 0.000 1.351 233 D HN -0.368 nan 8.370 nan 0.000 0.427 234 K N 0.813 121.214 120.400 0.002 0.000 2.015 234 K HA -0.141 4.180 4.320 0.002 0.000 0.216 234 K C 1.231 177.654 176.600 -0.295 0.000 1.052 234 K CA 1.796 57.979 56.287 -0.174 0.000 0.937 234 K CB -0.222 32.198 32.500 -0.134 0.000 0.719 234 K HN 0.563 nan 8.250 nan 0.000 0.446 235 W N 0.200 121.528 121.300 0.047 0.000 2.534 235 W HA 0.203 4.864 4.660 0.001 0.000 0.339 235 W C 0.204 176.734 176.519 0.019 0.000 0.961 235 W CA -0.640 56.719 57.345 0.023 0.000 1.545 235 W CB 0.633 30.100 29.460 0.011 0.000 1.104 235 W HN -0.206 nan 8.180 nan 0.000 0.538 236 E N 1.873 122.211 120.200 0.231 0.000 2.257 236 E HA 0.194 4.545 4.350 0.002 0.000 0.278 236 E C 0.042 176.724 176.600 0.136 0.000 1.049 236 E CA 0.438 56.937 56.400 0.165 0.000 0.876 236 E CB 0.682 30.466 29.700 0.140 0.000 1.035 236 E HN -0.070 nan 8.360 nan 0.000 0.419 237 M N 2.492 122.153 119.600 0.101 0.000 2.268 237 M HA 0.221 4.702 4.480 0.002 0.000 0.344 237 M C 0.134 176.486 176.300 0.087 0.000 1.106 237 M CA -0.919 54.425 55.300 0.073 0.000 1.010 237 M CB 1.508 34.099 32.600 -0.016 0.000 1.649 237 M HN 0.291 nan 8.290 nan 0.000 0.443 238 E N 1.564 121.835 120.200 0.119 0.000 2.373 238 E HA 0.070 4.421 4.350 0.002 0.000 0.267 238 E C 0.916 177.558 176.600 0.070 0.000 1.032 238 E CA 0.260 56.713 56.400 0.087 0.000 0.889 238 E CB 0.804 30.576 29.700 0.120 0.000 0.984 238 E HN 0.509 nan 8.360 nan 0.000 0.425 239 R N 2.020 122.531 120.500 0.017 0.000 2.249 239 R HA -0.116 4.225 4.340 0.002 0.000 0.230 239 R C 1.043 177.387 176.300 0.074 0.000 1.121 239 R CA 1.760 57.868 56.100 0.013 0.000 0.997 239 R CB 0.030 30.274 30.300 -0.093 0.000 0.867 239 R HN 0.576 nan 8.270 nan 0.000 0.465 240 T N 0.072 114.670 114.554 0.075 0.000 2.942 240 T HA -0.051 4.299 4.350 0.002 0.000 0.265 240 T C 0.650 175.431 174.700 0.136 0.000 1.062 240 T CA 1.402 63.557 62.100 0.091 0.000 1.139 240 T CB -0.062 68.854 68.868 0.080 0.000 0.883 240 T HN 0.386 nan 8.240 nan 0.000 0.468 241 D N 0.475 120.982 120.400 0.178 0.000 2.350 241 D HA 0.021 4.662 4.640 0.002 0.000 0.216 241 D C 0.184 176.655 176.300 0.285 0.000 0.968 241 D CA 0.622 54.780 54.000 0.262 0.000 0.894 241 D CB 0.099 41.114 40.800 0.359 0.000 0.909 241 D HN 0.301 nan 8.370 nan 0.000 0.520 242 I N 0.420 121.103 120.570 0.188 0.000 2.412 242 I HA 0.231 4.402 4.170 0.002 0.000 0.296 242 I C 0.037 176.224 176.117 0.116 0.000 0.987 242 I CA -0.286 61.111 61.300 0.161 0.000 1.180 242 I CB 1.767 39.834 38.000 0.112 0.000 1.340 242 I HN -0.309 nan 8.210 nan 0.000 0.455 243 T N 6.492 121.101 114.554 0.091 0.000 2.893 243 T HA 0.377 4.728 4.350 0.002 0.000 0.324 243 T C 0.370 175.077 174.700 0.011 0.000 1.082 243 T CA -0.593 61.538 62.100 0.051 0.000 0.983 243 T CB 0.508 69.408 68.868 0.054 0.000 1.005 243 T HN 0.259 nan 8.240 nan 0.000 0.475 244 M N 2.888 122.471 119.600 -0.029 0.000 2.250 244 M HA 0.180 4.661 4.480 0.002 0.000 0.337 244 M C 1.234 177.509 176.300 -0.042 0.000 1.161 244 M CA 0.591 55.836 55.300 -0.092 0.000 1.088 244 M CB 0.228 32.700 32.600 -0.213 0.000 1.639 244 M HN 0.530 nan 8.290 nan 0.000 0.447 245 K N 0.816 121.187 120.400 -0.048 0.000 2.367 245 K HA 0.092 4.412 4.320 0.002 0.000 0.198 245 K C -0.777 175.898 176.600 0.125 0.000 1.132 245 K CA 0.427 56.717 56.287 0.005 0.000 0.941 245 K CB 0.664 33.133 32.500 -0.052 0.000 1.052 245 K HN 0.949 nan 8.250 nan 0.000 0.507 246 H N -2.001 117.199 119.070 0.217 0.000 2.906 246 H HA 0.155 4.711 4.556 0.001 0.000 0.265 246 H C -1.433 174.015 175.328 0.198 0.000 1.278 246 H CA -1.096 55.100 56.048 0.247 0.000 1.549 246 H CB 0.107 29.931 29.762 0.103 0.000 1.908 246 H HN -0.182 nan 8.280 nan 0.000 0.494 247 K N 1.090 121.553 120.400 0.104 0.000 2.494 247 K HA 0.149 4.470 4.320 0.002 0.000 0.273 247 K C -0.209 176.365 176.600 -0.043 0.000 0.970 247 K CA 0.513 56.555 56.287 -0.408 0.000 0.963 247 K CB 0.321 32.618 32.500 -0.339 0.000 0.913 247 K HN 0.633 nan 8.250 nan 0.000 0.502 248 L N 1.229 122.360 121.223 -0.152 0.000 2.966 248 L HA 0.307 4.648 4.340 0.002 0.000 0.262 248 L C 0.761 177.600 176.870 -0.052 0.000 1.068 248 L CA -0.055 54.782 54.840 -0.005 0.000 1.004 248 L CB 1.124 43.209 42.059 0.043 0.000 1.629 248 L HN 0.775 nan 8.230 nan 0.000 0.542 249 G N -0.569 108.162 108.800 -0.115 0.000 2.672 249 G HA2 0.571 4.532 3.960 0.002 0.000 0.292 249 G HA3 0.571 4.532 3.960 0.002 0.000 0.292 249 G C -0.946 173.902 174.900 -0.086 0.000 1.375 249 G CA -0.072 44.980 45.100 -0.079 0.000 0.890 249 G HN -0.011 nan 8.290 nan 0.000 0.476 255 E N 0.485 120.704 120.200 0.032 0.000 2.212 255 E HA 0.628 4.979 4.350 0.002 0.000 0.268 255 E C -1.265 175.348 176.600 0.021 0.000 0.902 255 E CA -0.676 55.713 56.400 -0.018 0.000 0.779 255 E CB 3.152 32.881 29.700 0.048 0.000 1.172 255 E HN -0.024 nan 8.360 nan 0.000 0.409 256 V N 3.738 123.588 119.914 -0.107 0.000 2.482 256 V HA 0.303 4.424 4.120 0.002 0.000 0.295 256 V C -1.273 174.743 176.094 -0.131 0.000 1.026 256 V CA -0.762 61.523 62.300 -0.024 0.000 0.856 256 V CB 0.595 32.411 31.823 -0.011 0.000 1.001 256 V HN 0.556 nan 8.190 nan 0.000 0.424 257 Y N 1.613 121.876 120.300 -0.062 0.000 2.568 257 Y HA 0.594 5.144 4.550 0.001 0.000 0.327 257 Y C 0.470 176.315 175.900 -0.092 0.000 1.163 257 Y CA -1.140 56.901 58.100 -0.100 0.000 1.219 257 Y CB 1.158 39.528 38.460 -0.149 0.000 1.308 257 Y HN 0.655 nan 8.280 nan 0.000 0.503 258 E N 0.387 120.563 120.200 -0.040 0.000 2.191 258 E HA 0.648 4.999 4.350 0.002 0.000 0.278 258 E C -0.662 175.858 176.600 -0.133 0.000 0.972 258 E CA -0.545 55.803 56.400 -0.085 0.000 0.804 258 E CB 1.243 30.752 29.700 -0.318 0.000 1.110 258 E HN 0.847 nan 8.360 nan 0.000 0.394 259 G N 1.369 110.128 108.800 -0.068 0.000 2.866 259 G HA2 0.531 4.492 3.960 0.002 0.000 0.289 259 G HA3 0.531 4.492 3.960 0.002 0.000 0.289 259 G C -1.464 173.435 174.900 -0.002 0.000 1.396 259 G CA -0.569 44.506 45.100 -0.041 0.000 0.848 259 G HN 0.424 nan 8.290 nan 0.000 0.515 260 V N 0.248 120.194 119.914 0.054 0.000 2.482 260 V HA 0.378 4.499 4.120 0.002 0.000 0.295 260 V C -1.346 174.879 176.094 0.218 0.000 1.026 260 V CA -0.671 61.691 62.300 0.103 0.000 0.856 260 V CB 1.798 33.652 31.823 0.052 0.000 1.001 260 V HN 0.709 nan 8.190 nan 0.000 0.424 261 W N 5.751 127.085 121.300 0.056 0.000 2.387 261 W HA 0.423 5.085 4.660 0.002 0.000 0.310 261 W C 0.984 177.560 176.519 0.095 0.000 1.181 261 W CA -1.303 56.098 57.345 0.093 0.000 1.333 261 W CB 0.740 30.276 29.460 0.127 0.000 1.286 261 W HN 0.669 nan 8.180 nan 0.000 0.455 262 K N 3.830 124.397 120.400 0.280 0.000 1.987 262 K HA -0.287 4.034 4.320 0.002 0.000 0.216 262 K C 1.921 178.421 176.600 -0.166 0.000 1.051 262 K CA 2.077 58.397 56.287 0.055 0.000 0.942 262 K CB -0.192 32.364 32.500 0.095 0.000 0.722 262 K HN 0.400 nan 8.250 nan 0.000 0.444 263 K N -0.055 120.189 120.400 -0.260 0.000 2.259 263 K HA -0.237 4.084 4.320 0.002 0.000 0.206 263 K C 0.735 176.783 176.600 -0.920 0.000 1.044 263 K CA 1.828 57.778 56.287 -0.562 0.000 0.931 263 K CB -0.010 32.151 32.500 -0.564 0.000 0.726 263 K HN 0.297 nan 8.250 nan 0.000 0.467 264 Y N -1.950 118.000 120.300 -0.582 0.000 2.610 264 Y HA 0.252 4.803 4.550 0.000 0.000 0.254 264 Y C 0.461 176.205 175.900 -0.261 0.000 1.110 264 Y CA -0.235 57.604 58.100 -0.434 0.000 1.238 264 Y CB 1.004 39.116 38.460 -0.581 0.000 1.322 264 Y HN -0.141 nan 8.280 nan 0.000 0.547 265 S N 1.169 116.814 115.700 -0.093 0.000 3.581 265 S HA -0.220 4.251 4.470 0.002 0.000 0.354 265 S C -0.085 174.529 174.600 0.024 0.000 1.059 265 S CA 0.314 58.505 58.200 -0.016 0.000 1.060 265 S CB -1.416 61.769 63.200 -0.026 0.000 0.908 265 S HN 0.370 nan 8.310 nan 0.000 0.475 266 L N 1.391 122.648 121.223 0.056 0.000 2.357 266 L HA 0.433 4.774 4.340 0.002 0.000 0.273 266 L C 0.646 177.604 176.870 0.147 0.000 1.080 266 L CA 0.160 55.060 54.840 0.100 0.000 0.803 266 L CB 1.243 43.374 42.059 0.121 0.000 1.174 266 L HN 0.126 nan 8.230 nan 0.000 0.443 267 T N 3.979 118.589 114.554 0.093 0.000 2.817 267 T HA 0.512 4.863 4.350 0.002 0.000 0.293 267 T C -0.378 174.414 174.700 0.154 0.000 0.964 267 T CA -0.348 61.763 62.100 0.019 0.000 1.085 267 T CB 0.838 69.602 68.868 -0.173 0.000 0.921 267 T HN 0.475 nan 8.240 nan 0.000 0.502 268 V N 0.208 120.225 119.914 0.172 0.000 3.126 268 V HA 1.019 5.140 4.120 0.002 0.000 0.314 268 V C -0.389 175.890 176.094 0.309 0.000 1.138 268 V CA -1.616 60.846 62.300 0.269 0.000 1.034 268 V CB 1.624 33.580 31.823 0.221 0.000 1.075 268 V HN 0.954 nan 8.190 nan 0.000 0.442 269 A N 1.248 124.243 122.820 0.292 0.000 2.312 269 A HA 0.870 5.191 4.320 0.002 0.000 0.326 269 A C -0.650 176.992 177.584 0.097 0.000 1.172 269 A CA -0.674 51.505 52.037 0.236 0.000 0.821 269 A CB 1.472 20.548 19.000 0.127 0.000 1.166 269 A HN 1.432 nan 8.150 nan 0.000 0.493 270 V N 2.862 122.811 119.914 0.058 0.000 2.409 270 V HA 0.309 4.430 4.120 0.002 0.000 0.290 270 V C 0.000 176.109 176.094 0.024 0.000 1.017 270 V CA -0.644 61.638 62.300 -0.031 0.000 0.841 270 V CB 1.369 33.059 31.823 -0.222 0.000 1.003 270 V HN 0.940 nan 8.190 nan 0.000 0.426 271 K N 2.679 123.129 120.400 0.083 0.000 2.234 271 K HA 0.565 4.886 4.320 0.002 0.000 0.282 271 K C -0.200 176.592 176.600 0.320 0.000 1.039 271 K CA -0.068 56.331 56.287 0.186 0.000 0.928 271 K CB 1.105 33.719 32.500 0.189 0.000 1.039 271 K HN 0.710 nan 8.250 nan 0.000 0.470 272 T N 3.488 118.214 114.554 0.287 0.000 2.918 272 T HA 0.390 4.741 4.350 0.002 0.000 0.286 272 T C -1.371 173.323 174.700 -0.010 0.000 1.026 272 T CA -0.696 61.555 62.100 0.253 0.000 1.031 272 T CB 0.927 69.938 68.868 0.239 0.000 1.046 272 T HN 0.421 nan 8.240 nan 0.000 0.479 273 L N 2.961 124.016 121.223 -0.280 0.000 2.317 273 L HA 0.502 4.843 4.340 0.002 0.000 0.281 273 L C -0.209 176.522 176.870 -0.231 0.000 1.024 273 L CA -0.475 53.990 54.840 -0.624 0.000 0.810 273 L CB 0.876 42.294 42.059 -1.068 0.000 1.240 273 L HN 0.513 nan 8.230 nan 0.000 0.427 274 K N 4.619 124.916 120.400 -0.172 0.000 2.319 274 K HA -0.046 4.275 4.320 0.002 0.000 0.277 274 K C 1.035 177.600 176.600 -0.059 0.000 1.111 274 K CA 0.666 56.908 56.287 -0.074 0.000 1.093 274 K CB 0.028 32.499 32.500 -0.047 0.000 0.910 274 K HN 0.765 nan 8.250 nan 0.000 0.452 275 E N 1.048 121.215 120.200 -0.054 0.000 2.354 275 E HA -0.322 4.029 4.350 0.002 0.000 0.214 275 E C 0.014 176.611 176.600 -0.005 0.000 1.072 275 E CA 1.680 58.050 56.400 -0.049 0.000 0.855 275 E CB 0.017 29.680 29.700 -0.061 0.000 0.742 275 E HN 0.405 nan 8.360 nan 0.000 0.475 276 D N 0.154 120.552 120.400 -0.003 0.000 2.330 276 D HA 0.227 4.868 4.640 0.002 0.000 0.249 276 D C -1.629 174.676 176.300 0.008 0.000 1.306 276 D CA -0.193 53.814 54.000 0.011 0.000 0.956 276 D CB 1.182 41.986 40.800 0.006 0.000 1.261 276 D HN 0.194 nan 8.370 nan 0.000 0.544 277 T N 0.408 114.971 114.554 0.015 0.000 3.709 277 T HA 0.142 4.493 4.350 0.002 0.000 0.378 277 T C 0.379 175.091 174.700 0.020 0.000 1.352 277 T CA -0.891 61.217 62.100 0.012 0.000 1.144 277 T CB 0.710 69.580 68.868 0.003 0.000 1.289 277 T HN 0.066 nan 8.240 nan 0.000 0.476 278 M N 3.575 123.186 119.600 0.020 0.000 3.583 278 M HA 0.020 4.501 4.480 0.002 0.000 0.177 278 M C 0.749 177.064 176.300 0.026 0.000 1.792 278 M CA 0.663 55.976 55.300 0.020 0.000 1.798 278 M CB -1.270 31.339 32.600 0.016 0.000 1.315 278 M HN 0.692 nan 8.290 nan 0.000 0.518 279 E N -0.248 119.971 120.200 0.032 0.000 2.399 279 E HA 0.041 4.392 4.350 0.002 0.000 0.205 279 E C 1.878 178.520 176.600 0.070 0.000 0.906 279 E CA 0.325 56.762 56.400 0.061 0.000 0.998 279 E CB -0.081 29.658 29.700 0.065 0.000 1.002 279 E HN 0.357 nan 8.360 nan 0.000 0.501 280 V N 2.672 122.590 119.914 0.007 0.000 2.352 280 V HA -0.357 3.764 4.120 0.002 0.000 0.263 280 V C 2.477 178.528 176.094 -0.072 0.000 1.103 280 V CA 2.663 64.894 62.300 -0.114 0.000 1.099 280 V CB -0.522 31.167 31.823 -0.223 0.000 0.685 280 V HN 0.380 nan 8.190 nan 0.000 0.455 281 E N -0.399 119.784 120.200 -0.029 0.000 2.014 281 E HA -0.231 4.120 4.350 0.002 0.000 0.190 281 E C 2.221 178.824 176.600 0.005 0.000 0.980 281 E CA 1.105 57.490 56.400 -0.024 0.000 0.807 281 E CB -0.130 29.560 29.700 -0.016 0.000 0.770 281 E HN 0.586 nan 8.360 nan 0.000 0.451 282 E N 0.580 120.802 120.200 0.037 0.000 2.033 282 E HA -0.237 4.114 4.350 0.002 0.000 0.199 282 E C 1.857 178.507 176.600 0.083 0.000 1.011 282 E CA 1.636 58.066 56.400 0.051 0.000 0.815 282 E CB -0.778 28.961 29.700 0.066 0.000 0.755 282 E HN 0.344 nan 8.360 nan 0.000 0.451 283 F N 0.311 120.246 119.950 -0.024 0.000 2.063 283 F HA -0.220 4.307 4.527 0.001 0.000 0.298 283 F C 1.990 177.774 175.800 -0.026 0.000 1.109 283 F CA 1.578 59.573 58.000 -0.008 0.000 1.212 283 F CB -0.668 38.344 39.000 0.020 0.000 0.973 283 F HN 0.153 nan 8.300 nan 0.000 0.480 284 L N 0.556 121.775 121.223 -0.006 0.000 2.187 284 L HA -0.211 4.130 4.340 0.002 0.000 0.213 284 L C 2.263 179.039 176.870 -0.156 0.000 1.100 284 L CA 1.585 56.349 54.840 -0.128 0.000 0.765 284 L CB -0.919 41.089 42.059 -0.085 0.000 0.904 284 L HN 0.116 nan 8.230 nan 0.000 0.437 285 K N -0.824 119.508 120.400 -0.114 0.000 2.152 285 K HA -0.224 4.097 4.320 0.002 0.000 0.206 285 K C 2.017 178.535 176.600 -0.136 0.000 1.048 285 K CA 1.277 57.499 56.287 -0.108 0.000 0.933 285 K CB -0.087 32.368 32.500 -0.075 0.000 0.721 285 K HN 0.395 nan 8.250 nan 0.000 0.447 286 E N 0.640 120.736 120.200 -0.173 0.000 2.051 286 E HA -0.170 4.181 4.350 0.002 0.000 0.192 286 E C 1.740 178.237 176.600 -0.173 0.000 0.991 286 E CA 1.049 57.353 56.400 -0.161 0.000 0.799 286 E CB -0.032 29.535 29.700 -0.222 0.000 0.748 286 E HN 0.315 nan 8.360 nan 0.000 0.449 287 A N 0.186 122.859 122.820 -0.246 0.000 2.248 287 A HA 0.049 4.370 4.320 0.002 0.000 0.210 287 A C 1.905 179.321 177.584 -0.280 0.000 1.174 287 A CA 1.297 53.183 52.037 -0.252 0.000 0.750 287 A CB -0.223 18.625 19.000 -0.254 0.000 0.780 287 A HN 0.345 nan 8.150 nan 0.000 0.478 288 A N -1.182 121.507 122.820 -0.219 0.000 2.035 288 A HA 0.286 4.607 4.320 0.002 0.000 0.208 288 A C 1.938 179.431 177.584 -0.151 0.000 1.206 288 A CA 0.924 52.839 52.037 -0.202 0.000 0.773 288 A CB -0.290 18.623 19.000 -0.145 0.000 0.878 288 A HN 0.255 nan 8.150 nan 0.000 0.469 289 V N 0.544 120.391 119.914 -0.111 0.000 2.407 289 V HA -0.297 3.824 4.120 0.002 0.000 0.248 289 V C 2.589 178.627 176.094 -0.094 0.000 1.055 289 V CA 2.207 64.499 62.300 -0.014 0.000 1.049 289 V CB -0.781 31.029 31.823 -0.021 0.000 0.662 289 V HN 0.551 nan 8.190 nan 0.000 0.455 290 M N -0.524 118.949 119.600 -0.212 0.000 2.132 290 M HA -0.166 4.314 4.480 0.002 0.000 0.263 290 M C 2.220 178.344 176.300 -0.294 0.000 1.065 290 M CA 1.714 56.847 55.300 -0.279 0.000 1.122 290 M CB -0.553 31.926 32.600 -0.201 0.000 1.365 290 M HN 0.214 nan 8.290 nan 0.000 0.411 291 K N 0.088 120.232 120.400 -0.427 0.000 2.286 291 K HA -0.159 4.162 4.320 0.002 0.000 0.203 291 K C 1.763 178.297 176.600 -0.111 0.000 1.045 291 K CA 0.918 56.883 56.287 -0.536 0.000 0.935 291 K CB -0.141 31.922 32.500 -0.728 0.000 0.737 291 K HN 0.340 nan 8.250 nan 0.000 0.460 292 E N 0.876 121.021 120.200 -0.092 0.000 2.051 292 E HA -0.029 4.322 4.350 0.002 0.000 0.189 292 E C 1.360 177.920 176.600 -0.067 0.000 0.979 292 E CA 0.570 56.962 56.400 -0.014 0.000 0.803 292 E CB -0.151 29.601 29.700 0.087 0.000 0.761 292 E HN 0.427 nan 8.360 nan 0.000 0.451 293 I N -0.912 119.543 120.570 -0.191 0.000 2.577 293 I HA 0.376 4.547 4.170 0.002 0.000 0.300 293 I C -0.305 175.778 176.117 -0.057 0.000 0.990 293 I CA -0.581 60.630 61.300 -0.147 0.000 1.283 293 I CB 0.943 38.735 38.000 -0.346 0.000 1.411 293 I HN -0.270 nan 8.210 nan 0.000 0.515 294 K N 4.787 125.174 120.400 -0.022 0.000 2.690 294 K HA 0.355 4.676 4.320 0.002 0.000 0.264 294 K C -1.433 175.014 176.600 -0.256 0.000 1.040 294 K CA -0.613 55.629 56.287 -0.075 0.000 0.946 294 K CB 1.278 33.786 32.500 0.013 0.000 1.268 294 K HN 0.672 nan 8.250 nan 0.000 0.473 295 H N 3.487 122.285 119.070 -0.453 0.000 2.961 295 H HA 0.272 4.829 4.556 0.001 0.000 0.371 295 H C -2.327 172.825 175.328 -0.293 0.000 1.190 295 H CA -1.770 53.937 56.048 -0.569 0.000 1.138 295 H CB 2.626 31.775 29.762 -1.022 0.000 1.816 295 H HN 0.255 nan 8.280 nan 0.000 0.551 296 P HA 0.010 nan 4.420 nan 0.000 0.234 296 P C -0.169 177.110 177.300 -0.035 0.000 1.167 296 P CA 0.822 63.793 63.100 -0.215 0.000 0.763 296 P CB 0.401 31.922 31.700 -0.299 0.000 0.835 297 N N -0.716 118.110 118.700 0.211 0.000 2.238 297 N HA 0.242 4.983 4.740 0.002 0.000 0.235 297 N C -0.398 175.126 175.510 0.023 0.000 1.209 297 N CA -0.207 52.895 53.050 0.088 0.000 0.879 297 N CB 0.585 39.109 38.487 0.062 0.000 1.136 297 N HN 0.061 nan 8.380 nan 0.000 0.517 298 L N 1.693 122.948 121.223 0.053 0.000 2.349 298 L HA 0.452 4.793 4.340 0.002 0.000 0.278 298 L C -0.038 176.896 176.870 0.106 0.000 0.996 298 L CA -0.971 53.918 54.840 0.082 0.000 0.825 298 L CB 2.341 44.416 42.059 0.027 0.000 1.243 298 L HN -0.169 nan 8.230 nan 0.000 0.412 299 V N 2.607 122.592 119.914 0.118 0.000 2.678 299 V HA -0.159 3.962 4.120 0.002 0.000 0.304 299 V C 0.477 176.655 176.094 0.140 0.000 1.086 299 V CA 0.360 62.711 62.300 0.085 0.000 1.246 299 V CB 0.472 32.305 31.823 0.018 0.000 0.861 299 V HN 0.720 nan 8.190 nan 0.000 0.491 300 Q N 3.869 123.725 119.800 0.094 0.000 2.288 300 Q HA 0.415 4.756 4.340 0.002 0.000 0.258 300 Q C -0.720 175.355 176.000 0.124 0.000 0.957 300 Q CA -0.239 55.626 55.803 0.104 0.000 0.919 300 Q CB 1.304 30.096 28.738 0.089 0.000 1.185 300 Q HN 0.669 nan 8.270 nan 0.000 0.408 301 L N 4.593 125.894 121.223 0.131 0.000 2.397 301 L HA 0.227 4.568 4.340 0.002 0.000 0.271 301 L C -0.339 176.686 176.870 0.259 0.000 1.148 301 L CA 0.578 55.491 54.840 0.121 0.000 0.825 301 L CB 0.479 42.526 42.059 -0.021 0.000 1.117 301 L HN 0.935 nan 8.230 nan 0.000 0.456 302 L N 4.165 125.504 121.223 0.195 0.000 2.878 302 L HA 0.561 4.902 4.340 0.002 0.000 0.253 302 L C 0.621 177.555 176.870 0.107 0.000 1.135 302 L CA 0.246 55.181 54.840 0.157 0.000 0.943 302 L CB 0.372 42.437 42.059 0.011 0.000 1.307 302 L HN 0.838 nan 8.230 nan 0.000 0.545 303 G N 0.228 109.124 108.800 0.161 0.000 2.328 303 G HA2 0.409 4.370 3.960 0.002 0.000 0.299 303 G HA3 0.409 4.370 3.960 0.002 0.000 0.299 303 G C -1.859 173.094 174.900 0.087 0.000 1.435 303 G CA -0.004 45.191 45.100 0.159 0.000 0.865 303 G HN -0.073 nan 8.290 nan 0.000 0.601 304 V N -3.564 116.419 119.914 0.114 0.000 3.114 304 V HA 0.849 4.970 4.120 0.002 0.000 0.308 304 V C -0.560 175.615 176.094 0.134 0.000 1.168 304 V CA -1.114 61.252 62.300 0.109 0.000 1.015 304 V CB 1.551 33.406 31.823 0.052 0.000 1.050 304 V HN 1.321 nan 8.190 nan 0.000 0.433 305 C N 2.635 122.040 119.300 0.175 0.000 2.322 305 C HA 0.780 5.241 4.460 0.002 0.000 0.324 305 C C 1.373 176.497 174.990 0.224 0.000 1.249 305 C CA 0.584 59.682 59.018 0.133 0.000 1.453 305 C CB 0.674 28.417 27.740 0.005 0.000 2.145 305 C HN 1.191 nan 8.230 nan 0.000 0.466 306 T N -0.169 114.502 114.554 0.195 0.000 3.115 306 T HA 0.054 4.405 4.350 0.002 0.000 0.256 306 T C 1.680 176.537 174.700 0.260 0.000 0.970 306 T CA -0.184 62.059 62.100 0.238 0.000 1.010 306 T CB -0.159 68.755 68.868 0.077 0.000 1.151 306 T HN 0.563 nan 8.240 nan 0.000 0.479 307 R N 1.793 122.383 120.500 0.151 0.000 2.133 307 R HA -0.007 4.334 4.340 0.002 0.000 0.247 307 R C -0.034 176.356 176.300 0.149 0.000 1.151 307 R CA 1.484 57.655 56.100 0.118 0.000 0.971 307 R CB -0.299 30.039 30.300 0.063 0.000 0.866 307 R HN 0.548 nan 8.270 nan 0.000 0.447 308 E N -1.374 118.903 120.200 0.129 0.000 2.393 308 E HA 0.367 4.718 4.350 0.002 0.000 0.273 308 E C -2.722 173.730 176.600 -0.246 0.000 0.918 308 E CA -2.259 54.152 56.400 0.018 0.000 0.773 308 E CB 1.745 31.407 29.700 -0.063 0.000 1.275 308 E HN -0.170 nan 8.360 nan 0.000 0.451 309 P HA 0.362 nan 4.420 nan 0.000 0.282 309 P C -2.500 174.443 177.300 -0.596 0.000 1.259 309 P CA -1.415 61.060 63.100 -1.042 0.000 0.826 309 P CB 0.119 31.338 31.700 -0.801 0.000 1.064 310 P HA 0.250 nan 4.420 nan 0.000 0.274 310 P C -1.027 175.823 177.300 -0.750 0.000 1.237 310 P CA -0.143 62.567 63.100 -0.651 0.000 0.793 310 P CB 0.267 31.823 31.700 -0.240 0.000 0.977 311 F N 0.710 120.635 119.950 -0.041 0.000 2.411 311 F HA 0.361 4.889 4.527 0.001 0.000 0.355 311 F C 0.534 176.551 175.800 0.363 0.000 1.117 311 F CA -0.267 57.781 58.000 0.079 0.000 1.139 311 F CB 0.401 39.491 39.000 0.149 0.000 1.120 311 F HN 0.219 nan 8.300 nan 0.000 0.493 312 Y N 3.030 123.514 120.300 0.305 0.000 2.534 312 Y HA 0.710 5.261 4.550 0.002 0.000 0.329 312 Y C 0.044 176.079 175.900 0.226 0.000 1.154 312 Y CA -1.394 56.853 58.100 0.245 0.000 1.192 312 Y CB 2.161 40.686 38.460 0.109 0.000 1.275 312 Y HN 0.280 nan 8.280 nan 0.000 0.491 313 I N 3.283 124.044 120.570 0.319 0.000 2.529 313 I HA 0.229 4.400 4.170 0.002 0.000 0.284 313 I C -1.400 174.762 176.117 0.077 0.000 1.088 313 I CA -0.547 60.827 61.300 0.123 0.000 1.062 313 I CB 1.622 39.611 38.000 -0.019 0.000 1.218 313 I HN 0.348 nan 8.210 nan 0.000 0.442 314 I N 5.671 126.266 120.570 0.040 0.000 2.412 314 I HA 0.562 4.733 4.170 0.002 0.000 0.296 314 I C 0.528 176.653 176.117 0.015 0.000 0.987 314 I CA -0.077 61.223 61.300 -0.000 0.000 1.180 314 I CB 1.903 39.849 38.000 -0.090 0.000 1.340 314 I HN 0.587 nan 8.210 nan 0.000 0.455 315 T N 1.148 115.730 114.554 0.046 0.000 2.838 315 T HA 0.591 4.942 4.350 0.002 0.000 0.292 315 T C -0.594 174.176 174.700 0.117 0.000 1.113 315 T CA -1.039 61.106 62.100 0.075 0.000 1.008 315 T CB 1.288 70.191 68.868 0.058 0.000 1.259 315 T HN 0.644 nan 8.240 nan 0.000 0.520 316 E N 0.624 120.897 120.200 0.123 0.000 2.415 316 E HA 0.334 4.685 4.350 0.002 0.000 0.262 316 E C -0.992 175.696 176.600 0.148 0.000 1.038 316 E CA -0.800 55.692 56.400 0.154 0.000 0.921 316 E CB 0.330 30.099 29.700 0.115 0.000 0.950 316 E HN 0.503 nan 8.360 nan 0.000 0.438 317 F N 2.344 122.337 119.950 0.072 0.000 2.375 317 F HA 0.295 4.824 4.527 0.002 0.000 0.333 317 F C -0.105 175.733 175.800 0.062 0.000 1.104 317 F CA -0.798 57.239 58.000 0.061 0.000 1.149 317 F CB 1.222 40.262 39.000 0.067 0.000 1.190 317 F HN 0.375 nan 8.300 nan 0.000 0.533 318 M N 5.942 125.139 119.600 -0.671 0.000 1.998 318 M HA 0.102 4.583 4.480 0.002 0.000 0.289 318 M C 1.117 177.250 176.300 -0.278 0.000 0.886 318 M CA -0.224 54.904 55.300 -0.286 0.000 0.853 318 M CB 0.760 33.223 32.600 -0.229 0.000 1.462 318 M HN 0.845 nan 8.290 nan 0.000 0.375 319 T N -0.839 113.835 114.554 0.200 0.000 2.718 319 T HA -0.244 4.107 4.350 0.002 0.000 0.266 319 T C 1.159 176.013 174.700 0.256 0.000 1.033 319 T CA 1.924 64.299 62.100 0.458 0.000 1.151 319 T CB -0.484 68.654 68.868 0.450 0.000 0.853 319 T HN 0.528 nan 8.240 nan 0.000 0.466 320 Y N 2.431 122.790 120.300 0.098 0.000 2.466 320 Y HA 0.458 5.008 4.550 -0.000 0.000 0.272 320 Y C 1.934 177.906 175.900 0.120 0.000 1.169 320 Y CA -0.371 57.822 58.100 0.156 0.000 1.285 320 Y CB -0.338 38.294 38.460 0.286 0.000 1.078 320 Y HN 0.708 nan 8.280 nan 0.000 0.523 321 G N 1.199 110.066 108.800 0.112 0.000 2.750 321 G HA2 -0.337 3.624 3.960 0.002 0.000 0.228 321 G HA3 -0.337 3.624 3.960 0.002 0.000 0.228 321 G C -0.269 174.659 174.900 0.048 0.000 1.367 321 G CA -0.476 44.645 45.100 0.034 0.000 0.871 321 G HN 0.636 nan 8.290 nan 0.000 0.560 322 N N -0.447 118.266 118.700 0.021 0.000 2.395 322 N HA 0.281 5.022 4.740 0.002 0.000 0.246 322 N C 1.341 176.887 175.510 0.060 0.000 1.246 322 N CA 0.289 53.343 53.050 0.007 0.000 0.879 322 N CB 0.674 39.154 38.487 -0.012 0.000 1.098 322 N HN 1.076 nan 8.380 nan 0.000 0.444 323 L N 1.631 122.856 121.223 0.004 0.000 2.046 323 L HA -0.005 4.336 4.340 0.002 0.000 0.208 323 L C 1.756 178.678 176.870 0.087 0.000 1.077 323 L CA 1.331 56.175 54.840 0.007 0.000 0.747 323 L CB -1.147 40.868 42.059 -0.074 0.000 0.896 323 L HN 0.814 nan 8.230 nan 0.000 0.432 324 L N -0.243 121.020 121.223 0.067 0.000 1.970 324 L HA -0.237 4.104 4.340 0.002 0.000 0.212 324 L C 2.196 179.146 176.870 0.133 0.000 1.071 324 L CA 2.132 57.031 54.840 0.098 0.000 0.751 324 L CB -1.139 40.969 42.059 0.081 0.000 0.889 324 L HN 0.320 nan 8.230 nan 0.000 0.432 325 D N -1.381 119.092 120.400 0.120 0.000 2.103 325 D HA -0.307 4.334 4.640 0.002 0.000 0.190 325 D C 2.068 178.471 176.300 0.172 0.000 0.997 325 D CA 2.103 56.177 54.000 0.123 0.000 0.833 325 D CB -0.594 40.264 40.800 0.097 0.000 0.961 325 D HN 0.532 nan 8.370 nan 0.000 0.447 326 Y N 1.360 121.708 120.300 0.080 0.000 2.062 326 Y HA -0.292 4.258 4.550 0.001 0.000 0.276 326 Y C 2.480 178.450 175.900 0.117 0.000 1.189 326 Y CA 1.553 59.721 58.100 0.113 0.000 1.130 326 Y CB -0.415 38.120 38.460 0.125 0.000 0.959 326 Y HN -0.046 nan 8.280 nan 0.000 0.499 327 L N -0.224 121.259 121.223 0.433 0.000 2.013 327 L HA -0.304 4.037 4.340 0.002 0.000 0.212 327 L C 2.668 179.681 176.870 0.239 0.000 1.073 327 L CA 1.798 56.847 54.840 0.347 0.000 0.753 327 L CB -0.520 41.673 42.059 0.224 0.000 0.890 327 L HN 0.264 nan 8.230 nan 0.000 0.432 328 R N -0.145 120.454 120.500 0.166 0.000 2.070 328 R HA -0.184 4.157 4.340 0.002 0.000 0.232 328 R C 2.205 178.538 176.300 0.056 0.000 1.138 328 R CA 1.803 57.968 56.100 0.109 0.000 0.936 328 R CB -0.369 29.987 30.300 0.094 0.000 0.839 328 R HN 0.458 nan 8.270 nan 0.000 0.429 329 E N 0.493 120.710 120.200 0.028 0.000 2.047 329 E HA -0.142 4.209 4.350 0.002 0.000 0.191 329 E C 1.335 177.897 176.600 -0.063 0.000 0.987 329 E CA 0.772 57.157 56.400 -0.026 0.000 0.799 329 E CB -0.453 29.217 29.700 -0.049 0.000 0.752 329 E HN 0.415 nan 8.360 nan 0.000 0.449 330 C N 2.247 121.485 119.300 -0.104 0.000 2.837 330 C HA -0.118 4.343 4.460 0.002 0.000 0.392 330 C C 0.535 175.497 174.990 -0.048 0.000 1.226 330 C CA -0.676 58.274 59.018 -0.114 0.000 1.766 330 C CB -0.460 27.287 27.740 0.012 0.000 2.631 330 C HN 0.354 nan 8.230 nan 0.000 0.656 331 N N 1.110 119.795 118.700 -0.025 0.000 2.426 331 N HA 0.324 5.065 4.740 0.002 0.000 0.257 331 N C 0.685 176.170 175.510 -0.043 0.000 1.002 331 N CA -0.407 52.622 53.050 -0.035 0.000 0.942 331 N CB 0.408 38.889 38.487 -0.010 0.000 1.112 331 N HN 0.695 nan 8.380 nan 0.000 0.499 332 R N 1.713 122.125 120.500 -0.148 0.000 2.387 332 R HA -0.025 4.316 4.340 0.002 0.000 0.203 332 R C 0.365 176.608 176.300 -0.095 0.000 1.121 332 R CA 0.469 56.430 56.100 -0.232 0.000 1.129 332 R CB 0.080 30.085 30.300 -0.491 0.000 0.905 332 R HN 0.656 nan 8.270 nan 0.000 0.477 333 Q N -0.314 119.464 119.800 -0.035 0.000 2.548 333 Q HA -0.005 4.336 4.340 0.002 0.000 0.230 333 Q C 1.570 177.584 176.000 0.024 0.000 0.899 333 Q CA 0.637 56.435 55.803 -0.008 0.000 0.936 333 Q CB 0.235 28.968 28.738 -0.009 0.000 1.114 333 Q HN 0.350 nan 8.270 nan 0.000 0.606 334 E N 0.514 120.743 120.200 0.047 0.000 2.274 334 E HA -0.029 4.322 4.350 0.002 0.000 0.194 334 E C -0.246 176.401 176.600 0.078 0.000 0.996 334 E CA 0.362 56.818 56.400 0.093 0.000 0.840 334 E CB 0.595 30.379 29.700 0.140 0.000 0.772 334 E HN -0.073 nan 8.360 nan 0.000 0.491 335 V N 4.027 123.982 119.914 0.069 0.000 2.217 335 V HA 0.075 4.196 4.120 0.002 0.000 0.264 335 V C -0.278 175.876 176.094 0.101 0.000 1.107 335 V CA -0.774 61.553 62.300 0.044 0.000 0.913 335 V CB 0.217 32.169 31.823 0.215 0.000 1.153 335 V HN 0.258 nan 8.190 nan 0.000 0.469 336 N N 3.049 121.767 118.700 0.029 0.000 2.434 336 N HA 0.410 5.151 4.740 0.002 0.000 0.266 336 N C 0.190 175.725 175.510 0.043 0.000 1.223 336 N CA -0.464 52.617 53.050 0.051 0.000 0.972 336 N CB 1.312 39.809 38.487 0.017 0.000 1.207 336 N HN 0.414 nan 8.380 nan 0.000 0.525 337 A N -0.092 122.755 122.820 0.045 0.000 2.981 337 A HA 0.424 4.745 4.320 0.002 0.000 0.280 337 A C 0.791 178.374 177.584 -0.001 0.000 1.743 337 A CA 0.129 52.172 52.037 0.009 0.000 1.430 337 A CB -1.300 17.707 19.000 0.011 0.000 1.085 337 A HN 1.093 nan 8.150 nan 0.000 0.597 338 V N 1.291 121.201 119.914 -0.006 0.000 3.333 338 V HA -0.106 4.015 4.120 0.002 0.000 0.257 338 V C 1.135 177.240 176.094 0.019 0.000 1.821 338 V CA 1.282 63.589 62.300 0.011 0.000 0.978 338 V CB -0.876 30.948 31.823 0.001 0.000 0.948 338 V HN 0.282 nan 8.190 nan 0.000 0.348 339 V N 1.420 121.319 119.914 -0.025 0.000 2.591 339 V HA -0.033 4.088 4.120 0.002 0.000 0.249 339 V C 2.297 178.373 176.094 -0.029 0.000 1.053 339 V CA 2.446 64.718 62.300 -0.047 0.000 1.068 339 V CB -0.219 31.451 31.823 -0.256 0.000 0.689 339 V HN 0.545 nan 8.190 nan 0.000 0.462 340 L N -0.689 120.487 121.223 -0.077 0.000 2.005 340 L HA -0.168 4.173 4.340 0.002 0.000 0.207 340 L C 2.455 179.260 176.870 -0.109 0.000 1.072 340 L CA 1.425 56.181 54.840 -0.140 0.000 0.744 340 L CB -0.556 41.382 42.059 -0.201 0.000 0.895 340 L HN 0.321 nan 8.230 nan 0.000 0.433 341 L N -1.042 120.157 121.223 -0.041 0.000 2.079 341 L HA -0.298 4.043 4.340 0.002 0.000 0.210 341 L C 2.486 179.352 176.870 -0.008 0.000 1.081 341 L CA 1.786 56.622 54.840 -0.006 0.000 0.752 341 L CB -0.745 41.367 42.059 0.088 0.000 0.896 341 L HN 0.214 nan 8.230 nan 0.000 0.433 342 Y N -0.223 120.025 120.300 -0.087 0.000 2.165 342 Y HA -0.279 4.272 4.550 0.001 0.000 0.286 342 Y C 2.323 178.158 175.900 -0.109 0.000 1.155 342 Y CA 2.160 60.217 58.100 -0.070 0.000 1.164 342 Y CB -0.392 38.038 38.460 -0.050 0.000 0.978 342 Y HN 0.245 nan 8.280 nan 0.000 0.513 343 M N -0.616 118.828 119.600 -0.260 0.000 2.132 343 M HA -0.158 4.323 4.480 0.002 0.000 0.263 343 M C 2.501 178.603 176.300 -0.330 0.000 1.065 343 M CA 1.643 56.731 55.300 -0.354 0.000 1.122 343 M CB -0.643 31.804 32.600 -0.255 0.000 1.365 343 M HN 0.344 nan 8.290 nan 0.000 0.411 344 A N 0.198 122.809 122.820 -0.347 0.000 1.883 344 A HA -0.169 4.152 4.320 0.002 0.000 0.217 344 A C 2.220 179.512 177.584 -0.486 0.000 1.186 344 A CA 2.395 54.154 52.037 -0.463 0.000 0.624 344 A CB -1.260 17.289 19.000 -0.751 0.000 0.822 344 A HN 0.462 nan 8.150 nan 0.000 0.444 345 T N 0.095 114.359 114.554 -0.483 0.000 2.684 345 T HA -0.192 4.159 4.350 0.002 0.000 0.267 345 T C 2.071 176.696 174.700 -0.124 0.000 1.036 345 T CA 1.718 63.707 62.100 -0.185 0.000 1.148 345 T CB -0.317 68.570 68.868 0.032 0.000 0.863 345 T HN 0.608 nan 8.240 nan 0.000 0.436 346 Q N 0.167 119.821 119.800 -0.243 0.000 2.096 346 Q HA -0.074 4.267 4.340 0.002 0.000 0.204 346 Q C 2.397 178.280 176.000 -0.196 0.000 0.982 346 Q CA 1.353 57.012 55.803 -0.241 0.000 0.850 346 Q CB -0.404 28.103 28.738 -0.384 0.000 0.901 346 Q HN 0.559 nan 8.270 nan 0.000 0.422 347 I N 0.686 121.154 120.570 -0.171 0.000 2.233 347 I HA -0.237 3.934 4.170 0.002 0.000 0.243 347 I C 2.674 178.705 176.117 -0.144 0.000 1.093 347 I CA 1.169 62.405 61.300 -0.108 0.000 1.380 347 I CB -0.602 37.410 38.000 0.019 0.000 1.067 347 I HN 0.194 nan 8.210 nan 0.000 0.413 348 S N 0.148 115.811 115.700 -0.061 0.000 2.402 348 S HA -0.269 4.202 4.470 0.002 0.000 0.233 348 S C 2.152 176.503 174.600 -0.415 0.000 1.030 348 S CA 1.815 59.877 58.200 -0.229 0.000 1.003 348 S CB -0.809 62.491 63.200 0.166 0.000 0.813 348 S HN 0.487 nan 8.310 nan 0.000 0.477 349 S N 2.042 117.420 115.700 -0.537 0.000 2.368 349 S HA 0.083 4.554 4.470 0.002 0.000 0.224 349 S C 2.102 176.384 174.600 -0.530 0.000 1.029 349 S CA 1.093 58.809 58.200 -0.806 0.000 0.988 349 S CB -0.913 61.971 63.200 -0.527 0.000 0.838 349 S HN 0.827 nan 8.310 nan 0.000 0.462 350 A N 1.282 123.784 122.820 -0.531 0.000 2.067 350 A HA 0.077 4.398 4.320 0.002 0.000 0.219 350 A C 2.156 179.422 177.584 -0.531 0.000 1.158 350 A CA 1.321 52.914 52.037 -0.739 0.000 0.661 350 A CB -0.453 18.257 19.000 -0.484 0.000 0.801 350 A HN 0.554 nan 8.150 nan 0.000 0.452 351 M N -0.837 118.408 119.600 -0.592 0.000 2.287 351 M HA -0.010 4.471 4.480 0.002 0.000 0.266 351 M C 1.946 177.931 176.300 -0.524 0.000 1.079 351 M CA 1.349 56.130 55.300 -0.866 0.000 1.146 351 M CB -1.298 30.144 32.600 -1.930 0.000 1.374 351 M HN 0.690 nan 8.290 nan 0.000 0.435 352 E N -0.357 119.669 120.200 -0.290 0.000 2.110 352 E HA -0.253 4.098 4.350 0.002 0.000 0.193 352 E C 2.073 178.667 176.600 -0.011 0.000 0.988 352 E CA 1.270 57.660 56.400 -0.018 0.000 0.804 352 E CB -0.187 29.543 29.700 0.050 0.000 0.745 352 E HN 0.508 nan 8.360 nan 0.000 0.458 353 Y N 0.474 120.653 120.300 -0.202 0.000 2.163 353 Y HA -0.209 4.343 4.550 0.002 0.000 0.288 353 Y C 2.017 177.821 175.900 -0.161 0.000 1.136 353 Y CA 1.272 59.280 58.100 -0.154 0.000 1.147 353 Y CB -0.236 38.081 38.460 -0.238 0.000 0.987 353 Y HN 0.084 nan 8.280 nan 0.000 0.509 354 L N 1.170 122.367 121.223 -0.043 0.000 2.083 354 L HA -0.185 4.155 4.340 0.002 0.000 0.209 354 L C 2.499 179.346 176.870 -0.039 0.000 1.083 354 L CA 2.072 56.859 54.840 -0.088 0.000 0.752 354 L CB -1.130 40.902 42.059 -0.045 0.000 0.899 354 L HN 0.443 nan 8.230 nan 0.000 0.433 355 E N -0.404 119.801 120.200 0.008 0.000 2.049 355 E HA -0.287 4.064 4.350 0.002 0.000 0.198 355 E C 2.136 178.757 176.600 0.035 0.000 1.007 355 E CA 1.659 58.129 56.400 0.115 0.000 0.809 355 E CB 0.032 29.862 29.700 0.217 0.000 0.749 355 E HN 0.446 nan 8.360 nan 0.000 0.450 356 K N 0.211 120.583 120.400 -0.048 0.000 2.026 356 K HA -0.159 4.162 4.320 0.002 0.000 0.208 356 K C 2.186 178.722 176.600 -0.107 0.000 1.048 356 K CA 1.368 57.606 56.287 -0.081 0.000 0.929 356 K CB -0.095 32.334 32.500 -0.119 0.000 0.713 356 K HN -0.114 nan 8.250 nan 0.000 0.439 357 K N 1.096 121.359 120.400 -0.230 0.000 2.515 357 K HA -0.058 4.263 4.320 0.002 0.000 0.196 357 K C -0.102 176.624 176.600 0.211 0.000 1.038 357 K CA 0.221 56.428 56.287 -0.133 0.000 0.967 357 K CB -0.348 31.876 32.500 -0.459 0.000 0.780 357 K HN 0.203 nan 8.250 nan 0.000 0.483 358 N N 0.283 119.078 118.700 0.159 0.000 2.648 358 N HA -0.218 4.523 4.740 0.002 0.000 0.265 358 N C -1.587 174.060 175.510 0.229 0.000 1.100 358 N CA 0.529 53.675 53.050 0.161 0.000 0.715 358 N CB -1.106 37.422 38.487 0.069 0.000 0.881 358 N HN -0.024 nan 8.380 nan 0.000 0.548 359 F N 1.321 121.251 119.950 -0.034 0.000 2.576 359 F HA 0.617 5.145 4.527 0.002 0.000 0.313 359 F C 0.726 176.539 175.800 0.022 0.000 1.078 359 F CA -0.923 57.057 58.000 -0.033 0.000 0.921 359 F CB 1.291 40.248 39.000 -0.072 0.000 1.232 359 F HN 0.121 nan 8.300 nan 0.000 0.459 360 I N -0.017 120.637 120.570 0.139 0.000 2.474 360 I HA 0.452 4.623 4.170 0.002 0.000 0.294 360 I C -0.686 175.527 176.117 0.160 0.000 1.005 360 I CA -0.636 60.759 61.300 0.158 0.000 1.113 360 I CB 1.987 40.045 38.000 0.097 0.000 1.289 360 I HN 0.551 nan 8.210 nan 0.000 0.436 361 H N 6.401 125.551 119.070 0.135 0.000 2.702 361 H HA 0.362 4.919 4.556 0.001 0.000 0.252 361 H C 0.170 175.538 175.328 0.068 0.000 1.493 361 H CA -0.434 55.695 56.048 0.134 0.000 1.273 361 H CB 0.661 30.520 29.762 0.162 0.000 1.537 361 H HN 0.713 nan 8.280 nan 0.000 0.547 362 R N 1.754 122.212 120.500 -0.071 0.000 2.416 362 R HA -0.100 4.241 4.340 0.002 0.000 0.205 362 R C -0.307 175.956 176.300 -0.062 0.000 1.150 362 R CA 0.673 56.678 56.100 -0.159 0.000 1.139 362 R CB 0.049 30.090 30.300 -0.432 0.000 0.861 362 R HN 0.381 nan 8.270 nan 0.000 0.480 363 D N -0.186 120.312 120.400 0.164 0.000 3.449 363 D HA 0.043 4.684 4.640 0.002 0.000 0.262 363 D C -1.521 174.963 176.300 0.307 0.000 1.343 363 D CA -0.384 53.716 54.000 0.168 0.000 0.787 363 D CB 0.089 40.900 40.800 0.019 0.000 1.412 363 D HN -0.077 nan 8.370 nan 0.000 0.652 364 L N 1.674 123.070 121.223 0.288 0.000 2.331 364 L HA 0.802 5.143 4.340 0.002 0.000 0.278 364 L C -0.377 176.497 176.870 0.008 0.000 1.106 364 L CA 0.416 55.284 54.840 0.048 0.000 0.824 364 L CB 0.867 43.006 42.059 0.133 0.000 1.142 364 L HN 0.357 nan 8.230 nan 0.000 0.443 365 A N 3.565 126.316 122.820 -0.116 0.000 2.522 365 A HA 0.597 4.918 4.320 0.002 0.000 0.294 365 A C 0.370 177.868 177.584 -0.144 0.000 1.001 365 A CA -0.142 51.775 52.037 -0.200 0.000 0.642 365 A CB -0.251 18.267 19.000 -0.802 0.000 1.326 365 A HN 1.050 nan 8.150 nan 0.000 0.435 366 A N 0.930 123.720 122.820 -0.050 0.000 1.892 366 A HA -0.192 4.129 4.320 0.002 0.000 0.218 366 A C 1.887 179.425 177.584 -0.076 0.000 1.188 366 A CA 2.424 54.439 52.037 -0.037 0.000 0.631 366 A CB -0.791 18.235 19.000 0.043 0.000 0.822 366 A HN 1.558 nan 8.150 nan 0.000 0.447 367 R N -0.622 119.813 120.500 -0.109 0.000 2.371 367 R HA -0.074 4.267 4.340 0.002 0.000 0.226 367 R C 0.294 176.526 176.300 -0.114 0.000 1.132 367 R CA 1.669 57.708 56.100 -0.102 0.000 1.027 367 R CB -0.474 29.745 30.300 -0.134 0.000 0.848 367 R HN 0.436 nan 8.270 nan 0.000 0.479 368 N N -0.420 118.199 118.700 -0.135 0.000 2.200 368 N HA 0.122 4.863 4.740 0.002 0.000 0.224 368 N C -0.919 174.494 175.510 -0.162 0.000 1.179 368 N CA -0.197 52.771 53.050 -0.137 0.000 0.877 368 N CB 0.821 39.247 38.487 -0.102 0.000 1.072 368 N HN 0.108 nan 8.380 nan 0.000 0.519 369 C N 1.338 120.552 119.300 -0.143 0.000 2.358 369 C HA 0.574 5.035 4.460 0.002 0.000 0.342 369 C C 0.115 175.029 174.990 -0.127 0.000 1.234 369 C CA -0.719 58.210 59.018 -0.148 0.000 1.969 369 C CB 0.516 28.173 27.740 -0.139 0.000 2.346 369 C HN 0.125 nan 8.230 nan 0.000 0.525 370 L N 2.724 123.867 121.223 -0.134 0.000 2.313 370 L HA 0.801 5.142 4.340 0.002 0.000 0.268 370 L C -0.055 176.743 176.870 -0.120 0.000 1.010 370 L CA -0.327 54.442 54.840 -0.117 0.000 0.814 370 L CB 1.570 43.547 42.059 -0.136 0.000 1.304 370 L HN 0.442 nan 8.230 nan 0.000 0.441 371 V N -0.091 119.773 119.914 -0.084 0.000 2.823 371 V HA 0.925 5.046 4.120 0.002 0.000 0.312 371 V C 0.260 176.334 176.094 -0.034 0.000 1.072 371 V CA -0.426 61.802 62.300 -0.120 0.000 0.937 371 V CB 1.454 33.134 31.823 -0.238 0.000 1.013 371 V HN 0.866 nan 8.190 nan 0.000 0.430 372 G N 1.321 110.054 108.800 -0.112 0.000 3.212 372 G HA2 0.588 4.549 3.960 0.002 0.000 0.188 372 G HA3 0.588 4.549 3.960 0.002 0.000 0.188 372 G C -0.884 173.878 174.900 -0.229 0.000 1.254 372 G CA -0.434 44.636 45.100 -0.050 0.000 0.957 372 G HN 0.549 nan 8.290 nan 0.000 0.596 373 E N 0.418 120.546 120.200 -0.120 0.000 2.360 373 E HA 0.155 4.506 4.350 0.002 0.000 0.269 373 E C 0.673 177.139 176.600 -0.223 0.000 1.022 373 E CA 0.231 56.525 56.400 -0.177 0.000 0.887 373 E CB 0.281 29.963 29.700 -0.031 0.000 0.990 373 E HN 0.548 nan 8.360 nan 0.000 0.426 374 N N 3.334 121.827 118.700 -0.345 0.000 2.740 374 N HA -0.265 4.476 4.740 0.002 0.000 0.248 374 N C -0.861 174.495 175.510 -0.257 0.000 1.062 374 N CA 0.531 53.374 53.050 -0.345 0.000 0.704 374 N CB -0.837 37.589 38.487 -0.101 0.000 0.968 374 N HN 0.645 nan 8.380 nan 0.000 0.547 375 H N -3.169 115.837 119.070 -0.108 0.000 2.936 375 H HA -0.207 4.351 4.556 0.003 0.000 0.276 375 H C 0.587 175.853 175.328 -0.104 0.000 1.216 375 H CA 1.236 57.210 56.048 -0.124 0.000 1.132 375 H CB -1.632 28.148 29.762 0.030 0.000 1.303 375 H HN 0.506 nan 8.280 nan 0.000 0.370 376 L N 1.122 122.312 121.223 -0.055 0.000 2.453 376 L HA 0.294 4.635 4.340 0.002 0.000 0.272 376 L C 0.156 176.923 176.870 -0.171 0.000 1.182 376 L CA -0.104 54.688 54.840 -0.081 0.000 0.858 376 L CB 0.550 42.579 42.059 -0.051 0.000 1.120 376 L HN 0.001 nan 8.230 nan 0.000 0.474 377 V N 5.158 124.943 119.914 -0.214 0.000 2.680 377 V HA 0.513 4.634 4.120 0.002 0.000 0.309 377 V C -0.450 175.548 176.094 -0.159 0.000 1.052 377 V CA -0.884 61.292 62.300 -0.205 0.000 0.908 377 V CB 1.963 33.639 31.823 -0.244 0.000 1.001 377 V HN 0.710 nan 8.190 nan 0.000 0.431 378 K N 2.490 122.808 120.400 -0.136 0.000 2.443 378 K HA 0.615 4.936 4.320 0.002 0.000 0.252 378 K C -1.263 175.264 176.600 -0.123 0.000 0.933 378 K CA -0.767 55.456 56.287 -0.105 0.000 0.792 378 K CB 2.777 35.233 32.500 -0.073 0.000 1.185 378 K HN 0.421 nan 8.250 nan 0.000 0.425 379 V N 2.314 122.158 119.914 -0.116 0.000 2.637 379 V HA 0.422 4.543 4.120 0.002 0.000 0.296 379 V C 0.144 176.123 176.094 -0.192 0.000 1.046 379 V CA 0.251 62.456 62.300 -0.158 0.000 1.066 379 V CB 1.093 32.827 31.823 -0.149 0.000 0.968 379 V HN 0.978 nan 8.190 nan 0.000 0.483 380 A N 3.548 126.165 122.820 -0.338 0.000 2.583 380 A HA 0.734 5.055 4.320 0.002 0.000 0.289 380 A C -0.446 176.784 177.584 -0.589 0.000 1.151 380 A CA -0.299 51.379 52.037 -0.599 0.000 0.695 380 A CB 1.397 20.193 19.000 -0.340 0.000 1.290 380 A HN 0.783 nan 8.150 nan 0.000 0.419 381 D N -1.222 118.741 120.400 -0.728 0.000 3.667 381 D HA -0.126 4.515 4.640 0.002 0.000 0.252 381 D C -0.841 175.156 176.300 -0.506 0.000 1.035 381 D CA 0.701 54.443 54.000 -0.430 0.000 1.062 381 D CB -1.472 39.208 40.800 -0.200 0.000 0.948 381 D HN 0.488 nan 8.370 nan 0.000 0.418 382 F N 0.119 119.978 119.950 -0.151 0.000 2.898 382 F HA 0.364 4.892 4.527 0.001 0.000 0.290 382 F C 2.108 177.771 175.800 -0.229 0.000 1.195 382 F CA -0.140 57.705 58.000 -0.258 0.000 1.387 382 F CB 0.552 39.467 39.000 -0.141 0.000 0.976 382 F HN 0.306 nan 8.300 nan 0.000 0.510 383 G N 0.809 109.548 108.800 -0.102 0.000 2.453 383 G HA2 -0.167 3.793 3.960 0.002 0.000 0.215 383 G HA3 -0.167 3.793 3.960 0.002 0.000 0.215 383 G C 1.382 176.216 174.900 -0.111 0.000 1.201 383 G CA 0.450 45.499 45.100 -0.086 0.000 0.784 383 G HN 0.395 nan 8.290 nan 0.000 0.545 384 L N 1.536 122.662 121.223 -0.162 0.000 2.599 384 L HA 0.183 4.524 4.340 0.002 0.000 0.230 384 L C 0.730 177.445 176.870 -0.258 0.000 1.141 384 L CA -0.370 54.347 54.840 -0.206 0.000 0.877 384 L CB -0.096 41.829 42.059 -0.223 0.000 1.009 384 L HN -0.002 nan 8.230 nan 0.000 0.447 385 S N 1.051 116.630 115.700 -0.202 0.000 2.533 385 S HA 0.245 4.716 4.470 0.002 0.000 0.282 385 S C 0.332 174.815 174.600 -0.196 0.000 1.304 385 S CA -0.160 57.947 58.200 -0.155 0.000 1.063 385 S CB 0.543 63.735 63.200 -0.013 0.000 0.881 385 S HN 0.195 nan 8.310 nan 0.000 0.493 386 R N 2.298 122.646 120.500 -0.254 0.000 2.670 386 R HA 0.431 4.772 4.340 0.002 0.000 0.289 386 R C 0.223 176.254 176.300 -0.449 0.000 0.965 386 R CA -0.663 55.231 56.100 -0.343 0.000 0.899 386 R CB 1.598 31.610 30.300 -0.480 0.000 1.173 386 R HN 0.579 nan 8.270 nan 0.000 0.456 387 L N 1.524 122.396 121.223 -0.586 0.000 2.638 387 L HA 0.420 4.761 4.340 0.002 0.000 0.158 387 L C -0.046 176.544 176.870 -0.466 0.000 1.081 387 L CA -0.041 54.220 54.840 -0.965 0.000 1.434 387 L CB 0.362 41.932 42.059 -0.815 0.000 2.076 387 L HN 0.596 nan 8.230 nan 0.000 0.470 388 M N -1.635 117.776 119.600 -0.316 0.000 2.462 388 M HA 0.025 4.505 4.480 0.002 0.000 0.275 388 M C -0.045 176.213 176.300 -0.071 0.000 0.978 388 M CA -0.095 55.132 55.300 -0.123 0.000 0.852 388 M CB 1.509 34.064 32.600 -0.075 0.000 1.925 388 M HN 0.705 nan 8.290 nan 0.000 0.545 389 T N 0.326 114.864 114.554 -0.026 0.000 2.914 389 T HA 0.376 4.727 4.350 0.002 0.000 0.240 389 T C 1.009 175.708 174.700 -0.002 0.000 1.025 389 T CA 0.649 62.739 62.100 -0.016 0.000 1.198 389 T CB -0.448 68.414 68.868 -0.011 0.000 0.892 389 T HN 0.733 nan 8.240 nan 0.000 0.417 390 G N 2.109 110.914 108.800 0.009 0.000 2.621 390 G HA2 0.387 4.348 3.960 0.002 0.000 0.271 390 G HA3 0.387 4.348 3.960 0.002 0.000 0.271 390 G C -0.419 174.495 174.900 0.023 0.000 1.236 390 G CA -0.122 44.984 45.100 0.011 0.000 0.958 390 G HN 0.573 nan 8.290 nan 0.000 0.512 391 D N -1.467 118.946 120.400 0.021 0.000 2.722 391 D HA 0.275 4.916 4.640 0.002 0.000 0.239 391 D C -0.018 176.308 176.300 0.043 0.000 1.249 391 D CA -0.408 53.610 54.000 0.031 0.000 0.830 391 D CB 0.353 41.164 40.800 0.018 0.000 1.025 391 D HN 0.110 nan 8.370 nan 0.000 0.486 392 T N 0.288 114.879 114.554 0.062 0.000 3.767 392 T HA 0.128 4.479 4.350 0.002 0.000 0.360 392 T C -2.032 172.741 174.700 0.122 0.000 1.181 392 T CA -0.713 61.434 62.100 0.079 0.000 1.110 392 T CB 0.724 69.604 68.868 0.020 0.000 1.201 392 T HN 0.177 nan 8.240 nan 0.000 0.474 393 Y N 2.554 122.899 120.300 0.075 0.000 2.330 393 Y HA 0.585 5.136 4.550 0.002 0.000 0.336 393 Y C 0.070 176.056 175.900 0.143 0.000 1.036 393 Y CA -0.309 57.849 58.100 0.097 0.000 1.125 393 Y CB 1.352 39.879 38.460 0.111 0.000 1.194 393 Y HN 0.492 nan 8.280 nan 0.000 0.469 394 T N 6.806 121.081 114.554 -0.466 0.000 2.781 394 T HA 0.531 4.882 4.350 0.002 0.000 0.305 394 T C -0.163 174.365 174.700 -0.286 0.000 1.001 394 T CA -0.437 61.533 62.100 -0.217 0.000 0.950 394 T CB -0.023 68.748 68.868 -0.162 0.000 0.955 394 T HN 0.838 nan 8.240 nan 0.000 0.471 395 A N 6.576 129.562 122.820 0.276 0.000 2.540 395 A HA 0.366 4.687 4.320 0.002 0.000 0.239 395 A C -1.763 175.967 177.584 0.243 0.000 1.061 395 A CA -1.145 51.195 52.037 0.505 0.000 0.758 395 A CB -0.280 19.191 19.000 0.785 0.000 0.991 395 A HN 0.530 nan 8.150 nan 0.000 0.502 396 P HA 0.101 nan 4.420 nan 0.000 0.260 396 P C 0.237 177.594 177.300 0.095 0.000 1.172 396 P CA 0.651 63.813 63.100 0.103 0.000 0.760 396 P CB 0.254 32.015 31.700 0.102 0.000 0.773 397 A N 3.693 126.546 122.820 0.055 0.000 2.536 397 A HA 0.384 4.705 4.320 0.002 0.000 0.234 397 A C 1.365 178.950 177.584 0.001 0.000 1.076 397 A CA 0.615 52.672 52.037 0.033 0.000 0.769 397 A CB -1.118 17.890 19.000 0.013 0.000 1.020 397 A HN 0.941 nan 8.150 nan 0.000 0.508 398 G N -0.609 108.174 108.800 -0.029 0.000 2.385 398 G HA2 0.298 4.259 3.960 0.002 0.000 0.294 398 G HA3 0.298 4.259 3.960 0.002 0.000 0.294 398 G C 0.167 175.012 174.900 -0.091 0.000 1.070 398 G CA 0.558 45.622 45.100 -0.060 0.000 1.172 398 G HN 2.197 nan 8.290 nan 0.000 0.516 399 A N 0.240 122.954 122.820 -0.177 0.000 2.389 399 A HA 0.997 5.318 4.320 0.002 0.000 0.293 399 A C 0.022 177.319 177.584 -0.479 0.000 1.186 399 A CA -0.775 51.105 52.037 -0.262 0.000 0.828 399 A CB 1.416 20.286 19.000 -0.216 0.000 1.369 399 A HN 0.533 nan 8.150 nan 0.000 0.446 400 K N 0.503 120.629 120.400 -0.456 0.000 2.601 400 K HA 0.535 4.856 4.320 0.002 0.000 0.249 400 K C -1.899 174.560 176.600 -0.235 0.000 0.966 400 K CA -0.139 55.909 56.287 -0.399 0.000 0.827 400 K CB 1.607 34.019 32.500 -0.148 0.000 1.178 400 K HN 0.539 nan 8.250 nan 0.000 0.437 401 F N 0.304 120.329 119.950 0.125 0.000 2.611 401 F HA 0.541 5.069 4.527 0.001 0.000 0.324 401 F C -2.340 173.570 175.800 0.184 0.000 1.061 401 F CA -3.626 54.466 58.000 0.153 0.000 0.954 401 F CB -0.408 38.725 39.000 0.222 0.000 1.301 401 F HN 0.243 nan 8.300 nan 0.000 0.482 402 P HA 0.007 nan 4.420 nan 0.000 0.257 402 P C 1.093 178.692 177.300 0.498 0.000 1.269 402 P CA 0.129 63.502 63.100 0.456 0.000 1.122 402 P CB 0.143 32.092 31.700 0.414 0.000 1.285 403 I N 3.535 124.338 120.570 0.388 0.000 2.065 403 I HA -0.299 3.872 4.170 0.002 0.000 0.236 403 I C 2.054 178.283 176.117 0.185 0.000 1.028 403 I CA 1.908 63.364 61.300 0.260 0.000 1.299 403 I CB -1.392 36.707 38.000 0.165 0.000 1.015 403 I HN 0.342 nan 8.210 nan 0.000 0.396 404 K N -0.965 119.510 120.400 0.125 0.000 2.442 404 K HA -0.192 4.129 4.320 0.002 0.000 0.199 404 K C 1.779 178.331 176.600 -0.080 0.000 1.044 404 K CA 1.024 57.282 56.287 -0.048 0.000 0.941 404 K CB -0.097 32.268 32.500 -0.226 0.000 0.759 404 K HN 0.502 nan 8.250 nan 0.000 0.472 405 W N 0.678 122.156 121.300 0.296 0.000 3.058 405 W HA 0.133 4.794 4.660 0.002 0.000 0.306 405 W C 0.079 176.816 176.519 0.364 0.000 1.188 405 W CA -0.163 57.391 57.345 0.348 0.000 1.651 405 W CB 0.454 30.078 29.460 0.273 0.000 1.051 405 W HN -0.205 nan 8.180 nan 0.000 0.592 406 T N 1.642 116.413 114.554 0.362 0.000 2.856 406 T HA 0.499 4.850 4.350 0.002 0.000 0.292 406 T C 0.286 174.802 174.700 -0.307 0.000 0.980 406 T CA -0.189 61.965 62.100 0.090 0.000 1.091 406 T CB 1.900 70.733 68.868 -0.058 0.000 0.936 406 T HN -0.049 nan 8.240 nan 0.000 0.503 407 A N 5.182 127.666 122.820 -0.560 0.000 2.371 407 A HA 0.496 4.817 4.320 0.002 0.000 0.257 407 A C -1.267 175.772 177.584 -0.908 0.000 1.089 407 A CA -1.471 49.844 52.037 -1.203 0.000 0.794 407 A CB 0.003 18.554 19.000 -0.749 0.000 1.029 407 A HN 0.523 nan 8.150 nan 0.000 0.488 408 P HA -0.291 nan 4.420 nan 0.000 0.218 408 P C 1.307 178.329 177.300 -0.463 0.000 1.165 408 P CA 2.003 64.567 63.100 -0.892 0.000 0.922 408 P CB 0.056 30.714 31.700 -1.737 0.000 0.794 409 E N -0.598 119.279 120.200 -0.538 0.000 2.463 409 E HA -0.094 4.257 4.350 0.002 0.000 0.201 409 E C 1.076 177.538 176.600 -0.231 0.000 1.045 409 E CA 1.308 57.542 56.400 -0.276 0.000 0.872 409 E CB -0.659 28.834 29.700 -0.344 0.000 0.797 409 E HN 0.243 nan 8.360 nan 0.000 0.538 410 S N 0.393 115.841 115.700 -0.420 0.000 2.566 410 S HA 0.208 4.679 4.470 0.002 0.000 0.234 410 S C 1.935 176.246 174.600 -0.482 0.000 1.075 410 S CA -0.247 57.539 58.200 -0.689 0.000 0.926 410 S CB -0.032 62.434 63.200 -1.222 0.000 0.811 410 S HN 0.122 nan 8.310 nan 0.000 0.518 411 L N 1.322 122.347 121.223 -0.329 0.000 2.131 411 L HA -0.088 4.253 4.340 0.002 0.000 0.210 411 L C 2.479 179.375 176.870 0.043 0.000 1.092 411 L CA 1.367 56.171 54.840 -0.061 0.000 0.759 411 L CB -0.389 41.717 42.059 0.078 0.000 0.903 411 L HN 0.390 nan 8.230 nan 0.000 0.435 412 A N -1.764 121.076 122.820 0.033 0.000 1.942 412 A HA -0.039 4.282 4.320 0.002 0.000 0.209 412 A C 1.174 178.594 177.584 -0.274 0.000 1.214 412 A CA 0.501 52.469 52.037 -0.115 0.000 0.686 412 A CB -0.104 18.924 19.000 0.048 0.000 0.871 412 A HN 0.395 nan 8.150 nan 0.000 0.460 413 Y N -0.661 119.605 120.300 -0.057 0.000 2.660 413 Y HA 0.271 4.822 4.550 0.001 0.000 0.254 413 Y C 0.469 176.342 175.900 -0.047 0.000 1.176 413 Y CA -0.836 57.236 58.100 -0.047 0.000 1.195 413 Y CB -0.365 38.061 38.460 -0.058 0.000 1.190 413 Y HN 0.355 nan 8.280 nan 0.000 0.535 414 N N 1.127 119.873 118.700 0.077 0.000 2.696 414 N HA -0.250 4.491 4.740 0.002 0.000 0.249 414 N C -0.884 174.657 175.510 0.051 0.000 1.090 414 N CA 0.931 54.059 53.050 0.130 0.000 0.716 414 N CB -0.708 37.925 38.487 0.243 0.000 1.020 414 N HN 0.369 nan 8.380 nan 0.000 0.548 415 K N 0.294 120.606 120.400 -0.147 0.000 2.425 415 K HA 0.338 4.659 4.320 0.002 0.000 0.259 415 K C -0.707 175.740 176.600 -0.255 0.000 0.978 415 K CA -0.419 55.818 56.287 -0.084 0.000 0.883 415 K CB 0.730 33.196 32.500 -0.057 0.000 1.110 415 K HN -0.018 nan 8.250 nan 0.000 0.436 416 F N 1.020 121.051 119.950 0.134 0.000 2.425 416 F HA 0.397 4.925 4.527 0.002 0.000 0.331 416 F C 0.875 176.739 175.800 0.107 0.000 1.085 416 F CA -0.241 57.822 58.000 0.105 0.000 1.028 416 F CB 1.834 40.910 39.000 0.127 0.000 1.177 416 F HN 0.465 nan 8.300 nan 0.000 0.487 417 S N 1.231 117.075 115.700 0.241 0.000 2.671 417 S HA 0.397 4.868 4.470 0.002 0.000 0.277 417 S C -0.073 174.634 174.600 0.178 0.000 1.165 417 S CA -0.769 57.529 58.200 0.164 0.000 0.822 417 S CB 1.213 64.459 63.200 0.076 0.000 1.150 417 S HN 0.543 nan 8.310 nan 0.000 0.479 418 I N 0.745 121.404 120.570 0.147 0.000 3.164 418 I HA 0.113 4.284 4.170 0.002 0.000 0.278 418 I C 1.386 177.575 176.117 0.120 0.000 1.320 418 I CA 1.149 62.558 61.300 0.182 0.000 1.422 418 I CB -0.544 37.552 38.000 0.159 0.000 1.066 418 I HN 0.547 nan 8.210 nan 0.000 0.503 419 K N -0.740 119.711 120.400 0.086 0.000 2.361 419 K HA 0.251 4.572 4.320 0.002 0.000 0.194 419 K C 1.990 178.670 176.600 0.132 0.000 1.032 419 K CA 0.367 56.680 56.287 0.043 0.000 1.048 419 K CB 0.321 32.827 32.500 0.010 0.000 0.842 419 K HN 0.240 nan 8.250 nan 0.000 0.526 420 S N 1.796 117.607 115.700 0.185 0.000 2.357 420 S HA -0.105 4.366 4.470 0.002 0.000 0.221 420 S C 1.265 176.096 174.600 0.385 0.000 1.031 420 S CA 1.234 59.587 58.200 0.255 0.000 0.982 420 S CB -0.103 63.300 63.200 0.338 0.000 0.853 420 S HN 0.269 nan 8.310 nan 0.000 0.458 421 D N 1.536 122.170 120.400 0.391 0.000 2.104 421 D HA -0.093 4.548 4.640 0.002 0.000 0.194 421 D C 2.089 178.710 176.300 0.534 0.000 0.994 421 D CA 0.954 55.261 54.000 0.512 0.000 0.830 421 D CB -0.686 40.487 40.800 0.623 0.000 0.959 421 D HN 0.207 nan 8.370 nan 0.000 0.452 422 V N 1.129 121.170 119.914 0.212 0.000 2.380 422 V HA -0.225 3.896 4.120 0.002 0.000 0.251 422 V C 2.192 178.442 176.094 0.261 0.000 1.063 422 V CA 1.456 63.749 62.300 -0.012 0.000 1.055 422 V CB -0.555 31.093 31.823 -0.292 0.000 0.657 422 V HN 0.385 nan 8.190 nan 0.000 0.455 423 W N 1.140 122.560 121.300 0.201 0.000 2.354 423 W HA -0.224 4.437 4.660 0.002 0.000 0.315 423 W C 2.532 179.316 176.519 0.441 0.000 1.206 423 W CA 2.417 59.949 57.345 0.311 0.000 1.290 423 W CB -0.538 29.049 29.460 0.211 0.000 1.152 423 W HN 0.298 nan 8.180 nan 0.000 0.489 424 A N 0.563 123.779 122.820 0.660 0.000 1.865 424 A HA -0.286 4.035 4.320 0.002 0.000 0.217 424 A C 1.960 179.845 177.584 0.502 0.000 1.191 424 A CA 1.899 54.313 52.037 0.629 0.000 0.623 424 A CB -1.811 17.547 19.000 0.596 0.000 0.826 424 A HN 0.383 nan 8.150 nan 0.000 0.444 425 F N 1.357 121.520 119.950 0.354 0.000 2.147 425 F HA -0.169 4.359 4.527 0.001 0.000 0.301 425 F C 2.245 178.158 175.800 0.188 0.000 1.084 425 F CA 1.546 59.717 58.000 0.284 0.000 1.268 425 F CB -0.604 38.628 39.000 0.388 0.000 1.009 425 F HN 0.202 nan 8.300 nan 0.000 0.486 426 G N -0.587 108.301 108.800 0.148 0.000 2.432 426 G HA2 -0.175 3.786 3.960 0.002 0.000 0.219 426 G HA3 -0.175 3.786 3.960 0.002 0.000 0.219 426 G C 1.640 176.627 174.900 0.145 0.000 1.135 426 G CA 1.134 46.113 45.100 -0.202 0.000 0.767 426 G HN 0.366 nan 8.290 nan 0.000 0.550 427 V N 0.679 120.819 119.914 0.378 0.000 2.346 427 V HA -0.020 4.101 4.120 0.002 0.000 0.244 427 V C 2.513 178.797 176.094 0.318 0.000 1.037 427 V CA 1.172 63.681 62.300 0.349 0.000 1.029 427 V CB -0.472 31.419 31.823 0.113 0.000 0.663 427 V HN 0.344 nan 8.190 nan 0.000 0.454 428 L N -0.157 121.216 121.223 0.251 0.000 2.351 428 L HA -0.138 4.203 4.340 0.002 0.000 0.220 428 L C 1.954 178.774 176.870 -0.084 0.000 1.127 428 L CA 1.805 56.712 54.840 0.112 0.000 0.786 428 L CB -0.600 41.452 42.059 -0.012 0.000 0.914 428 L HN 0.231 nan 8.230 nan 0.000 0.443 429 L N -2.869 118.253 121.223 -0.168 0.000 2.249 429 L HA -0.108 4.233 4.340 0.002 0.000 0.207 429 L C 2.181 179.049 176.870 -0.003 0.000 1.090 429 L CA 0.773 55.504 54.840 -0.181 0.000 0.802 429 L CB -0.478 41.452 42.059 -0.216 0.000 0.947 429 L HN 0.441 nan 8.230 nan 0.000 0.453 430 W N 1.472 122.759 121.300 -0.020 0.000 2.409 430 W HA -0.135 4.526 4.660 0.002 0.000 0.299 430 W C 2.345 178.870 176.519 0.010 0.000 1.203 430 W CA 1.349 58.717 57.345 0.038 0.000 1.298 430 W CB 0.155 29.686 29.460 0.118 0.000 1.127 430 W HN 0.054 nan 8.180 nan 0.000 0.528 431 E N 0.317 120.700 120.200 0.304 0.000 2.012 431 E HA -0.298 4.053 4.350 0.002 0.000 0.197 431 E C 2.111 178.677 176.600 -0.058 0.000 1.007 431 E CA 2.190 58.712 56.400 0.203 0.000 0.816 431 E CB -0.774 29.103 29.700 0.295 0.000 0.762 431 E HN 0.324 nan 8.360 nan 0.000 0.451 432 I N 1.262 121.777 120.570 -0.091 0.000 2.151 432 I HA -0.328 3.843 4.170 0.002 0.000 0.243 432 I C 2.658 178.559 176.117 -0.359 0.000 1.080 432 I CA 1.209 62.385 61.300 -0.206 0.000 1.339 432 I CB -0.489 37.386 38.000 -0.208 0.000 1.039 432 I HN 0.106 nan 8.210 nan 0.000 0.409 433 A N 0.605 123.222 122.820 -0.339 0.000 1.940 433 A HA -0.219 4.102 4.320 0.002 0.000 0.219 433 A C 2.171 179.486 177.584 -0.448 0.000 1.176 433 A CA 2.329 54.132 52.037 -0.391 0.000 0.631 433 A CB -1.142 17.668 19.000 -0.316 0.000 0.814 433 A HN 0.558 nan 8.150 nan 0.000 0.446 434 T N -5.940 108.301 114.554 -0.521 0.000 3.324 434 T HA 0.219 4.570 4.350 0.002 0.000 0.250 434 T C 0.259 174.893 174.700 -0.110 0.000 1.059 434 T CA 0.163 62.008 62.100 -0.426 0.000 0.951 434 T CB -0.860 67.498 68.868 -0.849 0.000 1.030 434 T HN 0.488 nan 8.240 nan 0.000 0.576 435 Y N 0.848 121.057 120.300 -0.152 0.000 3.721 435 Y HA -0.177 4.374 4.550 0.001 0.000 0.218 435 Y C 1.464 177.353 175.900 -0.017 0.000 1.188 435 Y CA 1.082 59.145 58.100 -0.061 0.000 1.607 435 Y CB -1.835 36.597 38.460 -0.047 0.000 1.496 435 Y HN 0.763 nan 8.280 nan 0.000 0.626 436 G N -1.684 107.155 108.800 0.064 0.000 2.143 436 G HA2 -0.234 3.727 3.960 0.002 0.000 0.175 436 G HA3 -0.234 3.727 3.960 0.002 0.000 0.175 436 G C 0.317 175.308 174.900 0.151 0.000 1.004 436 G CA -0.118 45.053 45.100 0.119 0.000 0.671 436 G HN 0.326 nan 8.290 nan 0.000 0.512 437 M N 0.561 120.234 119.600 0.121 0.000 2.103 437 M HA 0.413 4.894 4.480 0.002 0.000 0.291 437 M C 1.075 177.619 176.300 0.408 0.000 1.216 437 M CA 0.252 55.692 55.300 0.234 0.000 1.132 437 M CB 0.774 33.495 32.600 0.203 0.000 1.396 437 M HN 0.177 nan 8.290 nan 0.000 0.479 438 S N 0.892 116.821 115.700 0.383 0.000 2.475 438 S HA 0.400 4.871 4.470 0.002 0.000 0.281 438 S C -2.318 172.414 174.600 0.220 0.000 1.198 438 S CA -1.663 56.732 58.200 0.325 0.000 1.063 438 S CB 0.672 64.015 63.200 0.238 0.000 0.972 438 S HN 0.227 nan 8.310 nan 0.000 0.486 439 P HA 0.019 nan 4.420 nan 0.000 0.267 439 P C -0.831 176.226 177.300 -0.404 0.000 1.201 439 P CA 0.283 63.031 63.100 -0.587 0.000 0.775 439 P CB -0.099 31.150 31.700 -0.751 0.000 0.854 440 Y N -0.684 119.221 120.300 -0.659 0.000 2.976 440 Y HA -0.189 4.362 4.550 0.002 0.000 0.209 440 Y C -1.362 174.436 175.900 -0.169 0.000 1.200 440 Y CA -0.458 57.434 58.100 -0.347 0.000 0.840 440 Y CB -2.216 36.099 38.460 -0.242 0.000 1.185 440 Y HN 0.373 nan 8.280 nan 0.000 0.445 441 P HA 0.084 nan 4.420 nan 0.000 0.260 441 P C 1.198 178.549 177.300 0.084 0.000 1.185 441 P CA 1.786 64.938 63.100 0.087 0.000 0.763 441 P CB 1.151 32.958 31.700 0.177 0.000 0.776 442 G N 3.295 112.139 108.800 0.074 0.000 2.217 442 G HA2 -0.222 3.739 3.960 0.002 0.000 0.246 442 G HA3 -0.222 3.739 3.960 0.002 0.000 0.246 442 G C 0.140 175.058 174.900 0.030 0.000 0.990 442 G CA -0.229 44.903 45.100 0.053 0.000 0.627 442 G HN 0.517 nan 8.290 nan 0.000 0.522 443 I N 2.382 122.971 120.570 0.031 0.000 2.428 443 I HA 0.306 4.477 4.170 0.002 0.000 0.296 443 I C 0.017 176.133 176.117 -0.002 0.000 0.985 443 I CA -0.912 60.386 61.300 -0.004 0.000 1.260 443 I CB 0.930 38.921 38.000 -0.015 0.000 1.389 443 I HN 0.083 nan 8.210 nan 0.000 0.484 444 D N 5.764 126.152 120.400 -0.019 0.000 2.344 444 D HA 0.140 4.781 4.640 0.002 0.000 0.244 444 D C 1.160 177.447 176.300 -0.022 0.000 1.134 444 D CA -0.439 53.556 54.000 -0.008 0.000 0.930 444 D CB 1.822 42.616 40.800 -0.009 0.000 1.175 444 D HN 0.430 nan 8.370 nan 0.000 0.437 445 L N 0.677 121.902 121.223 0.003 0.000 2.093 445 L HA -0.202 4.139 4.340 0.002 0.000 0.208 445 L C 2.580 179.448 176.870 -0.003 0.000 1.085 445 L CA 1.156 56.000 54.840 0.007 0.000 0.755 445 L CB -0.507 41.581 42.059 0.049 0.000 0.904 445 L HN 0.402 nan 8.230 nan 0.000 0.435 446 S N -1.297 114.401 115.700 -0.002 0.000 2.447 446 S HA -0.183 4.287 4.470 0.002 0.000 0.233 446 S C 1.820 176.413 174.600 -0.011 0.000 1.006 446 S CA 0.632 58.829 58.200 -0.005 0.000 0.957 446 S CB -0.145 63.051 63.200 -0.008 0.000 0.773 446 S HN 0.298 nan 8.310 nan 0.000 0.507 447 Q N 0.674 120.455 119.800 -0.032 0.000 2.392 447 Q HA 0.347 4.688 4.340 0.002 0.000 0.203 447 Q C 1.837 177.794 176.000 -0.071 0.000 0.917 447 Q CA 0.140 55.915 55.803 -0.046 0.000 0.939 447 Q CB -0.290 28.408 28.738 -0.066 0.000 1.063 447 Q HN 0.472 nan 8.270 nan 0.000 0.516 448 V N -0.143 119.707 119.914 -0.107 0.000 2.223 448 V HA -0.301 3.820 4.120 0.002 0.000 0.244 448 V C 1.765 177.806 176.094 -0.088 0.000 1.045 448 V CA 2.125 64.293 62.300 -0.219 0.000 1.000 448 V CB -0.788 30.825 31.823 -0.351 0.000 0.635 448 V HN 0.418 nan 8.190 nan 0.000 0.445 449 Y N 0.901 121.137 120.300 -0.107 0.000 2.081 449 Y HA -0.327 4.224 4.550 0.001 0.000 0.280 449 Y C 2.765 178.684 175.900 0.031 0.000 1.163 449 Y CA 2.432 60.518 58.100 -0.023 0.000 1.135 449 Y CB -0.129 38.325 38.460 -0.010 0.000 0.970 449 Y HN 0.329 nan 8.280 nan 0.000 0.498 450 E N -0.039 120.359 120.200 0.332 0.000 2.265 450 E HA -0.208 4.143 4.350 0.002 0.000 0.196 450 E C 1.964 178.604 176.600 0.066 0.000 0.996 450 E CA 0.979 57.503 56.400 0.205 0.000 0.832 450 E CB -0.228 29.538 29.700 0.111 0.000 0.756 450 E HN 0.604 nan 8.360 nan 0.000 0.491 451 L N 0.112 121.355 121.223 0.032 0.000 2.307 451 L HA -0.014 4.326 4.340 0.002 0.000 0.211 451 L C 2.114 179.043 176.870 0.098 0.000 1.099 451 L CA 0.170 55.024 54.840 0.024 0.000 0.816 451 L CB 0.096 42.126 42.059 -0.048 0.000 0.952 451 L HN 0.228 nan 8.230 nan 0.000 0.455 452 L N -0.909 120.348 121.223 0.056 0.000 2.179 452 L HA -0.121 4.220 4.340 0.002 0.000 0.208 452 L C 2.330 179.247 176.870 0.080 0.000 1.096 452 L CA 0.853 55.774 54.840 0.134 0.000 0.779 452 L CB -0.225 41.900 42.059 0.110 0.000 0.922 452 L HN 0.243 nan 8.230 nan 0.000 0.443 453 E N 0.297 120.436 120.200 -0.103 0.000 2.106 453 E HA -0.150 4.201 4.350 0.002 0.000 0.192 453 E C 1.275 177.730 176.600 -0.241 0.000 0.984 453 E CA 0.720 56.883 56.400 -0.395 0.000 0.806 453 E CB 0.221 29.758 29.700 -0.271 0.000 0.750 453 E HN 0.293 nan 8.360 nan 0.000 0.458 454 K N 0.900 121.252 120.400 -0.080 0.000 2.522 454 K HA -0.017 4.304 4.320 0.002 0.000 0.194 454 K C -0.402 176.206 176.600 0.013 0.000 1.026 454 K CA 0.294 56.559 56.287 -0.037 0.000 1.119 454 K CB 0.157 32.659 32.500 0.003 0.000 0.856 454 K HN 0.030 nan 8.250 nan 0.000 0.513 455 D N -0.585 119.825 120.400 0.016 0.000 3.017 455 D HA -0.216 4.425 4.640 0.002 0.000 0.220 455 D C -0.744 175.632 176.300 0.126 0.000 1.141 455 D CA 0.674 54.716 54.000 0.070 0.000 0.848 455 D CB -1.893 38.928 40.800 0.036 0.000 1.102 455 D HN 0.408 nan 8.370 nan 0.000 0.427 456 Y N 1.007 121.336 120.300 0.049 0.000 2.304 456 Y HA 0.541 5.092 4.550 0.001 0.000 0.328 456 Y C 0.370 176.323 175.900 0.087 0.000 1.123 456 Y CA 0.018 58.154 58.100 0.059 0.000 1.218 456 Y CB 0.580 39.060 38.460 0.034 0.000 1.207 456 Y HN -0.171 nan 8.280 nan 0.000 0.495 457 R N 5.391 125.476 120.500 -0.691 0.000 2.774 457 R HA 0.384 4.725 4.340 0.002 0.000 0.272 457 R C -0.920 174.956 176.300 -0.706 0.000 1.000 457 R CA -1.150 54.673 56.100 -0.462 0.000 0.906 457 R CB 1.916 32.152 30.300 -0.105 0.000 1.227 457 R HN 0.836 nan 8.270 nan 0.000 0.468 458 M N 1.851 121.136 119.600 -0.526 0.000 2.245 458 M HA 0.076 4.557 4.480 0.002 0.000 0.330 458 M C 1.060 177.393 176.300 0.055 0.000 1.098 458 M CA 0.587 55.676 55.300 -0.351 0.000 1.172 458 M CB 0.298 32.483 32.600 -0.691 0.000 1.467 458 M HN 0.427 nan 8.290 nan 0.000 0.454 459 E N 2.080 122.332 120.200 0.086 0.000 2.314 459 E HA 0.282 4.633 4.350 0.002 0.000 0.262 459 E C -0.537 176.011 176.600 -0.086 0.000 1.093 459 E CA -0.935 55.498 56.400 0.056 0.000 0.908 459 E CB 0.849 30.561 29.700 0.020 0.000 1.091 459 E HN 0.560 nan 8.360 nan 0.000 0.425 460 R N 1.663 121.756 120.500 -0.679 0.000 2.473 460 R HA 0.083 4.424 4.340 0.002 0.000 0.315 460 R C -2.002 174.135 176.300 -0.272 0.000 0.972 460 R CA -1.024 54.562 56.100 -0.857 0.000 1.047 460 R CB -0.164 29.562 30.300 -0.957 0.000 0.932 460 R HN 0.372 nan 8.270 nan 0.000 0.411 461 P HA -0.106 nan 4.420 nan 0.000 0.268 461 P C -0.839 176.374 177.300 -0.146 0.000 1.208 461 P CA 0.028 63.019 63.100 -0.180 0.000 0.777 461 P CB 0.508 31.992 31.700 -0.360 0.000 0.875 462 E N 0.962 121.098 120.200 -0.108 0.000 2.373 462 E HA 0.275 4.626 4.350 0.002 0.000 0.267 462 E C 0.970 177.533 176.600 -0.061 0.000 1.032 462 E CA 0.349 56.707 56.400 -0.071 0.000 0.889 462 E CB -0.339 29.337 29.700 -0.041 0.000 0.984 462 E HN 0.711 nan 8.360 nan 0.000 0.425 463 G N 3.094 111.864 108.800 -0.050 0.000 2.168 463 G HA2 -0.321 3.639 3.960 0.002 0.000 0.263 463 G HA3 -0.321 3.639 3.960 0.002 0.000 0.263 463 G C 0.142 175.011 174.900 -0.052 0.000 0.977 463 G CA 0.224 45.303 45.100 -0.035 0.000 0.659 463 G HN 0.672 nan 8.290 nan 0.000 0.533 464 C N 3.342 122.597 119.300 -0.076 0.000 2.325 464 C HA 0.636 5.097 4.460 0.002 0.000 0.347 464 C C -1.249 173.704 174.990 -0.061 0.000 1.263 464 C CA -2.142 56.831 59.018 -0.075 0.000 1.806 464 C CB 0.374 28.060 27.740 -0.091 0.000 2.405 464 C HN 0.434 nan 8.230 nan 0.000 0.537 465 P HA 0.034 nan 4.420 nan 0.000 0.262 465 P C 0.440 177.703 177.300 -0.062 0.000 1.199 465 P CA 0.727 63.776 63.100 -0.086 0.000 0.763 465 P CB 0.448 32.062 31.700 -0.142 0.000 0.790 466 E N 2.627 122.802 120.200 -0.042 0.000 2.284 466 E HA -0.271 4.080 4.350 0.002 0.000 0.200 466 E C 1.431 178.032 176.600 0.002 0.000 1.008 466 E CA 1.360 57.772 56.400 0.020 0.000 0.829 466 E CB 0.092 29.797 29.700 0.009 0.000 0.744 466 E HN 0.185 nan 8.360 nan 0.000 0.491 467 K N -0.391 119.934 120.400 -0.125 0.000 2.057 467 K HA -0.054 4.267 4.320 0.002 0.000 0.206 467 K C 1.773 178.301 176.600 -0.120 0.000 1.050 467 K CA 0.955 57.106 56.287 -0.227 0.000 0.935 467 K CB -0.074 32.041 32.500 -0.642 0.000 0.715 467 K HN 0.021 nan 8.250 nan 0.000 0.439 468 V N 0.116 119.963 119.914 -0.113 0.000 2.788 468 V HA -0.144 3.977 4.120 0.002 0.000 0.251 468 V C 1.806 177.962 176.094 0.102 0.000 1.068 468 V CA 1.197 63.556 62.300 0.097 0.000 1.090 468 V CB -0.528 31.376 31.823 0.135 0.000 0.710 468 V HN 0.268 nan 8.190 nan 0.000 0.467 469 Y N 1.540 121.812 120.300 -0.047 0.000 2.163 469 Y HA -0.200 4.351 4.550 0.001 0.000 0.288 469 Y C 2.570 178.414 175.900 -0.093 0.000 1.136 469 Y CA 2.003 60.065 58.100 -0.063 0.000 1.147 469 Y CB -0.342 38.101 38.460 -0.029 0.000 0.987 469 Y HN 0.362 nan 8.280 nan 0.000 0.509 470 E N 0.105 120.257 120.200 -0.080 0.000 2.169 470 E HA -0.301 4.050 4.350 0.002 0.000 0.202 470 E C 2.228 178.696 176.600 -0.219 0.000 1.016 470 E CA 1.717 58.025 56.400 -0.154 0.000 0.817 470 E CB -0.502 29.184 29.700 -0.024 0.000 0.736 470 E HN 0.623 nan 8.360 nan 0.000 0.462 471 L N -0.205 120.927 121.223 -0.152 0.000 2.240 471 L HA -0.067 4.274 4.340 0.002 0.000 0.211 471 L C 2.305 178.972 176.870 -0.339 0.000 1.106 471 L CA 0.622 55.358 54.840 -0.173 0.000 0.793 471 L CB -0.019 42.002 42.059 -0.064 0.000 0.927 471 L HN 0.269 nan 8.230 nan 0.000 0.446 472 M N -0.959 118.326 119.600 -0.525 0.000 2.132 472 M HA -0.132 4.349 4.480 0.002 0.000 0.263 472 M C 2.260 177.789 176.300 -1.284 0.000 1.065 472 M CA 1.238 55.921 55.300 -1.028 0.000 1.122 472 M CB -0.196 31.703 32.600 -1.168 0.000 1.365 472 M HN 0.177 nan 8.290 nan 0.000 0.411 473 R N 0.391 120.379 120.500 -0.854 0.000 2.091 473 R HA -0.071 4.270 4.340 0.002 0.000 0.238 473 R C 2.187 178.303 176.300 -0.306 0.000 1.136 473 R CA 1.679 57.500 56.100 -0.465 0.000 0.959 473 R CB -1.566 28.509 30.300 -0.373 0.000 0.856 473 R HN 0.410 nan 8.270 nan 0.000 0.437 474 A N 1.039 123.674 122.820 -0.310 0.000 1.873 474 A HA -0.205 4.115 4.320 0.002 0.000 0.218 474 A C 2.578 180.043 177.584 -0.199 0.000 1.193 474 A CA 1.869 53.788 52.037 -0.197 0.000 0.629 474 A CB -1.042 17.846 19.000 -0.187 0.000 0.826 474 A HN 0.452 nan 8.150 nan 0.000 0.447 475 C N -2.294 116.795 119.300 -0.351 0.000 2.437 475 C HA -0.062 4.399 4.460 0.002 0.000 0.283 475 C C 0.786 175.613 174.990 -0.272 0.000 1.424 475 C CA -0.392 58.435 59.018 -0.318 0.000 1.782 475 C CB -1.430 26.058 27.740 -0.419 0.000 1.833 475 C HN 0.748 nan 8.230 nan 0.000 0.532 476 W N 1.274 122.327 121.300 -0.412 0.000 1.948 476 W HA 0.396 5.057 4.660 0.001 0.000 0.335 476 W C 0.063 176.566 176.519 -0.028 0.000 0.753 476 W CA -0.834 56.098 57.345 -0.688 0.000 2.601 476 W CB -1.000 27.916 29.460 -0.906 0.000 2.143 476 W HN 0.293 nan 8.180 nan 0.000 0.636 477 Q N 0.171 120.160 119.800 0.315 0.000 2.243 477 Q HA 0.034 4.375 4.340 0.002 0.000 0.252 477 Q C 1.345 177.587 176.000 0.402 0.000 0.909 477 Q CA -0.357 55.623 55.803 0.295 0.000 0.922 477 Q CB 1.686 30.519 28.738 0.157 0.000 1.215 477 Q HN 0.407 nan 8.270 nan 0.000 0.427 478 W N 3.990 125.421 121.300 0.218 0.000 2.342 478 W HA -0.142 4.519 4.660 0.002 0.000 0.297 478 W C 0.093 176.648 176.519 0.060 0.000 1.213 478 W CA 1.028 58.447 57.345 0.123 0.000 1.251 478 W CB 0.401 29.889 29.460 0.047 0.000 1.136 478 W HN 0.527 nan 8.180 nan 0.000 0.526 479 N N 1.801 120.602 118.700 0.168 0.000 2.406 479 N HA 0.041 4.782 4.740 0.002 0.000 0.251 479 N C -1.481 174.031 175.510 0.004 0.000 1.069 479 N CA -1.369 51.716 53.050 0.058 0.000 0.947 479 N CB 1.281 39.841 38.487 0.122 0.000 1.111 479 N HN -0.069 nan 8.380 nan 0.000 0.497 480 P HA -0.117 nan 4.420 nan 0.000 0.218 480 P C 0.798 178.088 177.300 -0.016 0.000 1.146 480 P CA 1.084 64.162 63.100 -0.037 0.000 0.813 480 P CB 0.389 32.039 31.700 -0.083 0.000 0.778 481 S N -0.087 115.604 115.700 -0.014 0.000 2.447 481 S HA -0.064 4.407 4.470 0.002 0.000 0.233 481 S C 1.207 175.804 174.600 -0.004 0.000 1.006 481 S CA 1.031 59.224 58.200 -0.011 0.000 0.957 481 S CB -0.522 62.674 63.200 -0.007 0.000 0.773 481 S HN 0.274 nan 8.310 nan 0.000 0.507 482 D N 0.956 121.364 120.400 0.013 0.000 2.340 482 D HA 0.122 4.763 4.640 0.002 0.000 0.217 482 D C 0.365 176.665 176.300 -0.001 0.000 1.081 482 D CA 0.126 54.134 54.000 0.013 0.000 0.842 482 D CB 0.276 41.100 40.800 0.041 0.000 0.934 482 D HN 0.322 nan 8.370 nan 0.000 0.511 483 R N 1.797 122.291 120.500 -0.010 0.000 2.404 483 R HA 0.304 4.645 4.340 0.002 0.000 0.291 483 R C -2.117 174.131 176.300 -0.086 0.000 1.025 483 R CA -1.412 54.666 56.100 -0.037 0.000 0.991 483 R CB 0.988 31.281 30.300 -0.011 0.000 1.053 483 R HN -0.007 nan 8.270 nan 0.000 0.479 484 P HA -0.015 nan 4.420 nan 0.000 0.275 484 P C -0.624 176.554 177.300 -0.204 0.000 1.270 484 P CA -0.278 62.736 63.100 -0.144 0.000 0.791 484 P CB 0.682 32.289 31.700 -0.155 0.000 1.089 485 S N -1.444 114.142 115.700 -0.190 0.000 2.718 485 S HA 0.367 4.838 4.470 0.002 0.000 0.300 485 S C 0.984 175.437 174.600 -0.244 0.000 1.117 485 S CA -0.509 57.552 58.200 -0.231 0.000 1.002 485 S CB 0.301 63.439 63.200 -0.105 0.000 1.092 485 S HN 0.187 nan 8.310 nan 0.000 0.542 486 F N 0.837 120.735 119.950 -0.088 0.000 2.216 486 F HA 0.083 4.611 4.527 0.002 0.000 0.300 486 F C 2.798 178.554 175.800 -0.074 0.000 1.085 486 F CA 1.097 59.014 58.000 -0.138 0.000 1.326 486 F CB -1.206 37.705 39.000 -0.148 0.000 1.027 486 F HN 0.789 nan 8.300 nan 0.000 0.497 487 A N 0.102 122.997 122.820 0.125 0.000 1.908 487 A HA -0.213 4.108 4.320 0.002 0.000 0.218 487 A C 2.147 179.750 177.584 0.032 0.000 1.181 487 A CA 1.931 54.022 52.037 0.090 0.000 0.627 487 A CB -0.693 18.338 19.000 0.052 0.000 0.818 487 A HN 0.471 nan 8.150 nan 0.000 0.445 488 E N -0.490 119.693 120.200 -0.028 0.000 2.152 488 E HA -0.055 4.295 4.350 0.002 0.000 0.192 488 E C 1.897 178.421 176.600 -0.126 0.000 0.983 488 E CA 0.886 57.234 56.400 -0.085 0.000 0.818 488 E CB -0.246 29.390 29.700 -0.106 0.000 0.758 488 E HN 0.692 nan 8.360 nan 0.000 0.467 489 I N 1.041 121.554 120.570 -0.096 0.000 2.202 489 I HA -0.281 3.890 4.170 0.002 0.000 0.242 489 I C 2.719 178.821 176.117 -0.025 0.000 1.091 489 I CA 1.304 62.529 61.300 -0.124 0.000 1.368 489 I CB -0.399 37.552 38.000 -0.081 0.000 1.058 489 I HN 0.226 nan 8.210 nan 0.000 0.410 490 H N 0.608 119.678 119.070 -0.001 0.000 2.352 490 H HA -0.259 4.298 4.556 0.001 0.000 0.299 490 H C 2.336 177.671 175.328 0.012 0.000 1.097 490 H CA 1.768 57.866 56.048 0.084 0.000 1.311 490 H CB 0.213 30.008 29.762 0.056 0.000 1.377 490 H HN 0.352 nan 8.280 nan 0.000 0.504 491 Q N 0.339 120.076 119.800 -0.104 0.000 2.084 491 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 491 Q C 2.433 178.258 176.000 -0.290 0.000 0.978 491 Q CA 1.518 57.191 55.803 -0.217 0.000 0.844 491 Q CB -0.150 28.493 28.738 -0.158 0.000 0.898 491 Q HN 0.552 nan 8.270 nan 0.000 0.426 492 A N -0.119 122.446 122.820 -0.426 0.000 1.908 492 A HA -0.183 4.137 4.320 0.002 0.000 0.218 492 A C 1.634 178.653 177.584 -0.941 0.000 1.181 492 A CA 1.504 53.043 52.037 -0.829 0.000 0.627 492 A CB -0.783 17.576 19.000 -1.068 0.000 0.818 492 A HN 0.457 nan 8.150 nan 0.000 0.445 493 F N -0.514 119.235 119.950 -0.335 0.000 2.059 493 F HA -0.011 4.517 4.527 0.002 0.000 0.289 493 F C 2.321 178.099 175.800 -0.036 0.000 1.128 493 F CA 1.141 59.088 58.000 -0.089 0.000 1.181 493 F CB -1.076 37.980 39.000 0.094 0.000 1.012 493 F HN 0.399 nan 8.300 nan 0.000 0.473 494 E N -0.127 120.150 120.200 0.129 0.000 2.279 494 E HA -0.257 4.094 4.350 0.002 0.000 0.205 494 E C 1.075 177.670 176.600 -0.008 0.000 1.028 494 E CA 1.873 58.272 56.400 -0.002 0.000 0.830 494 E CB -0.292 29.225 29.700 -0.304 0.000 0.736 494 E HN 0.350 nan 8.360 nan 0.000 0.478 495 T N 1.105 115.630 114.554 -0.048 0.000 3.122 495 T HA 0.115 4.466 4.350 0.002 0.000 0.250 495 T C 0.531 175.260 174.700 0.048 0.000 1.067 495 T CA 0.229 62.311 62.100 -0.031 0.000 0.966 495 T CB 0.173 68.987 68.868 -0.090 0.000 1.002 495 T HN 0.185 nan 8.240 nan 0.000 0.542 496 M N 0.526 120.207 119.600 0.136 0.000 2.703 496 M HA -0.181 4.299 4.480 0.002 0.000 0.186 496 M C -0.557 175.987 176.300 0.407 0.000 0.582 496 M CA 0.716 56.181 55.300 0.274 0.000 0.578 496 M CB -2.375 30.325 32.600 0.167 0.000 2.115 496 M HN 0.482 nan 8.290 nan 0.000 0.611 497 F N -0.389 119.556 119.950 -0.009 0.000 2.228 497 F HA -0.160 4.368 4.527 0.001 0.000 0.484 497 F C 0.686 176.465 175.800 -0.036 0.000 1.239 497 F CA 1.369 59.343 58.000 -0.044 0.000 1.558 497 F CB -1.438 37.538 39.000 -0.039 0.000 2.443 497 F HN 0.530 nan 8.300 nan 0.000 0.741 498 Q N 1.264 121.064 119.800 -0.001 0.000 2.925 498 Q HA 0.451 4.792 4.340 0.002 0.000 0.276 498 Q C -0.947 175.019 176.000 -0.057 0.000 0.711 498 Q CA -0.190 55.611 55.803 -0.003 0.000 1.021 498 Q CB 0.787 29.530 28.738 0.008 0.000 1.494 498 Q HN 0.456 nan 8.270 nan 0.000 0.367 499 E N -1.156 118.990 120.200 -0.091 0.000 2.401 499 E HA 0.082 4.433 4.350 0.002 0.000 0.283 499 E C -0.068 176.455 176.600 -0.128 0.000 1.053 499 E CA 0.328 56.661 56.400 -0.113 0.000 0.842 499 E CB 0.971 30.582 29.700 -0.147 0.000 1.222 499 E HN 0.102 nan 8.360 nan 0.000 0.429 500 S N 1.310 116.952 115.700 -0.097 0.000 2.532 500 S HA -0.208 4.263 4.470 0.002 0.000 0.297 500 S C 0.033 174.582 174.600 -0.085 0.000 0.956 500 S CA 1.340 59.492 58.200 -0.081 0.000 0.965 500 S CB -1.033 62.121 63.200 -0.076 0.000 0.717 500 S HN 0.356 nan 8.310 nan 0.000 0.526 501 S N 1.257 116.897 115.700 -0.100 0.000 3.158 501 S HA 0.676 5.147 4.470 0.002 0.000 0.215 501 S C -0.134 174.428 174.600 -0.064 0.000 1.359 501 S CA -0.696 57.449 58.200 -0.093 0.000 0.974 501 S CB -0.243 62.880 63.200 -0.128 0.000 1.336 501 S HN 0.548 nan 8.310 nan 0.000 0.488 502 I N 0.000 120.542 120.570 -0.047 0.000 2.984 502 I HA 0.000 4.171 4.170 0.002 0.000 0.288 502 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 502 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494