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 1zkc_1_B DATA FIRST_RESID 273 DATA SEQUENCE GLVPRGSGYV RLHTNKGDLN LELHCDLTPK TCENFIRLCK KHYYDGTIFH DATA SEQUENCE RSIRNFVIQG GDPTGTGTGG ESYWGKPFKD EFRPNLSHTG RGILSMANSG DATA SEQUENCE PNSNRSQFFI TFRSCAYLDK KHTIFGRVVG GFDVLTAMEN VESDPKTDRP DATA SEQUENCE KEEIRIDATT VFVDPYEEAD AQIAQERKTQ LKVAP 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 273 G HA2 0.000 nan 3.960 nan 0.000 0.244 273 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 273 G C 0.000 174.930 174.900 0.051 0.000 0.946 273 G CA 0.000 45.107 45.100 0.011 0.000 0.502 274 L N 1.262 122.540 121.223 0.091 0.000 2.318 274 L HA 0.480 4.820 4.340 0.000 0.000 0.277 274 L C 0.121 177.127 176.870 0.227 0.000 1.008 274 L CA -0.947 53.988 54.840 0.158 0.000 0.846 274 L CB 1.815 43.982 42.059 0.180 0.000 1.220 274 L HN 0.309 nan 8.230 nan 0.000 0.423 275 V N 5.651 125.638 119.914 0.121 0.000 2.455 275 V HA 0.249 4.369 4.120 0.000 0.000 0.273 275 V C -1.618 174.435 176.094 -0.068 0.000 1.045 275 V CA -1.194 61.136 62.300 0.050 0.000 0.976 275 V CB 0.922 32.752 31.823 0.012 0.000 0.993 275 V HN 0.560 nan 8.190 nan 0.000 0.475 276 P HA 0.341 nan 4.420 nan 0.000 0.276 276 P C -0.871 176.259 177.300 -0.284 0.000 1.244 276 P CA -0.649 62.088 63.100 -0.604 0.000 0.801 276 P CB 0.961 32.228 31.700 -0.722 0.000 1.006 277 R N 1.306 121.652 120.500 -0.256 0.000 2.352 277 R HA 0.582 4.922 4.340 0.000 0.000 0.304 277 R C 0.305 176.544 176.300 -0.101 0.000 1.104 277 R CA -0.259 55.763 56.100 -0.129 0.000 0.991 277 R CB 0.928 31.178 30.300 -0.083 0.000 1.140 277 R HN 0.940 nan 8.270 nan 0.000 0.540 278 G N 1.288 110.041 108.800 -0.077 0.000 2.685 278 G HA2 -0.236 3.724 3.960 0.000 0.000 0.387 278 G HA3 -0.236 3.724 3.960 0.000 0.000 0.387 278 G C -0.547 174.328 174.900 -0.041 0.000 1.324 278 G CA -0.937 44.144 45.100 -0.032 0.000 0.878 278 G HN 0.416 nan 8.290 nan 0.000 0.527 279 S N -0.278 115.422 115.700 -0.001 0.000 2.592 279 S HA 0.630 5.100 4.470 0.000 0.000 0.271 279 S C 0.969 175.514 174.600 -0.092 0.000 1.326 279 S CA 0.312 58.472 58.200 -0.066 0.000 1.024 279 S CB 1.350 64.489 63.200 -0.101 0.000 0.921 279 S HN 1.629 nan 8.310 nan 0.000 0.527 280 G N 0.290 108.977 108.800 -0.189 0.000 2.437 280 G HA2 0.611 4.571 3.960 0.000 0.000 0.319 280 G HA3 0.611 4.571 3.960 0.000 0.000 0.319 280 G C -1.737 172.941 174.900 -0.370 0.000 1.158 280 G CA -0.421 44.616 45.100 -0.105 0.000 0.899 280 G HN 0.587 nan 8.290 nan 0.000 0.502 281 Y N -0.330 120.019 120.300 0.082 0.000 2.354 281 Y HA 0.500 5.050 4.550 -0.000 0.000 0.330 281 Y C -0.243 175.752 175.900 0.158 0.000 1.011 281 Y CA -0.642 57.515 58.100 0.094 0.000 1.099 281 Y CB 2.762 41.279 38.460 0.096 0.000 1.179 281 Y HN 0.370 nan 8.280 nan 0.000 0.442 282 V N 3.987 124.051 119.914 0.249 0.000 2.709 282 V HA 0.542 4.662 4.120 0.000 0.000 0.308 282 V C -0.768 175.444 176.094 0.196 0.000 1.062 282 V CA -1.143 61.288 62.300 0.219 0.000 0.901 282 V CB 2.278 34.238 31.823 0.229 0.000 1.003 282 V HN 0.694 nan 8.190 nan 0.000 0.425 283 R N 4.157 124.762 120.500 0.175 0.000 2.338 283 R HA 0.661 5.001 4.340 0.000 0.000 0.317 283 R C -1.429 174.815 176.300 -0.093 0.000 0.968 283 R CA -0.640 55.482 56.100 0.037 0.000 0.849 283 R CB 1.059 31.411 30.300 0.086 0.000 1.128 283 R HN 0.723 nan 8.270 nan 0.000 0.448 284 L N 5.446 126.636 121.223 -0.054 0.000 2.261 284 L HA 0.300 4.640 4.340 0.000 0.000 0.289 284 L C -0.462 176.385 176.870 -0.038 0.000 1.059 284 L CA -0.734 54.122 54.840 0.027 0.000 0.816 284 L CB 1.042 43.198 42.059 0.162 0.000 1.191 284 L HN 0.678 nan 8.230 nan 0.000 0.431 285 H N 1.152 120.297 119.070 0.125 0.000 3.008 285 H HA 0.172 4.729 4.556 0.000 0.000 0.268 285 H C 0.688 176.093 175.328 0.129 0.000 1.323 285 H CA -0.227 55.890 56.048 0.114 0.000 1.401 285 H CB 0.283 30.102 29.762 0.094 0.000 1.556 285 H HN 0.571 nan 8.280 nan 0.000 0.502 286 T N -0.737 113.942 114.554 0.208 0.000 2.881 286 T HA 0.010 4.360 4.350 0.000 0.000 0.278 286 T C 1.479 176.276 174.700 0.162 0.000 0.982 286 T CA -1.005 61.221 62.100 0.210 0.000 0.989 286 T CB 0.927 69.924 68.868 0.215 0.000 1.058 286 T HN 0.654 nan 8.240 nan 0.000 0.529 287 N N 0.329 119.119 118.700 0.149 0.000 2.521 287 N HA -0.035 4.705 4.740 0.000 0.000 0.188 287 N C 0.727 176.289 175.510 0.087 0.000 1.146 287 N CA 0.178 53.294 53.050 0.110 0.000 0.893 287 N CB -0.100 38.447 38.487 0.101 0.000 0.975 287 N HN 0.496 nan 8.380 nan 0.000 0.451 288 K N -0.211 120.240 120.400 0.085 0.000 2.358 288 K HA 0.292 4.612 4.320 0.000 0.000 0.200 288 K C 0.668 177.299 176.600 0.051 0.000 1.030 288 K CA 0.370 56.691 56.287 0.056 0.000 1.097 288 K CB 1.030 33.551 32.500 0.036 0.000 0.862 288 K HN 0.388 nan 8.250 nan 0.000 0.534 289 G N 1.189 110.030 108.800 0.069 0.000 2.353 289 G HA2 -0.127 3.833 3.960 0.000 0.000 0.615 289 G HA3 -0.127 3.833 3.960 0.000 0.000 0.615 289 G C -1.899 173.037 174.900 0.060 0.000 1.280 289 G CA -0.981 44.158 45.100 0.064 0.000 1.000 289 G HN -0.003 nan 8.290 nan 0.000 0.516 290 D N 0.343 120.764 120.400 0.036 0.000 2.210 290 D HA 0.584 5.224 4.640 0.000 0.000 0.249 290 D C 0.264 176.537 176.300 -0.045 0.000 1.078 290 D CA 0.091 54.084 54.000 -0.012 0.000 0.875 290 D CB 1.584 42.371 40.800 -0.022 0.000 1.175 290 D HN 0.438 nan 8.370 nan 0.000 0.440 291 L N 2.805 123.994 121.223 -0.056 0.000 2.307 291 L HA 0.340 4.680 4.340 0.000 0.000 0.284 291 L C -0.018 176.797 176.870 -0.091 0.000 1.023 291 L CA -0.862 53.925 54.840 -0.089 0.000 0.810 291 L CB 1.090 43.118 42.059 -0.053 0.000 1.231 291 L HN 0.099 nan 8.230 nan 0.000 0.423 292 N N 5.076 123.697 118.700 -0.132 0.000 2.408 292 N HA 0.584 5.325 4.740 0.000 0.000 0.280 292 N C -1.010 174.446 175.510 -0.090 0.000 1.002 292 N CA -0.365 52.641 53.050 -0.074 0.000 0.907 292 N CB 2.328 40.768 38.487 -0.077 0.000 1.161 292 N HN 0.400 nan 8.380 nan 0.000 0.488 293 L N 0.721 121.922 121.223 -0.037 0.000 2.341 293 L HA 0.442 4.782 4.340 0.000 0.000 0.278 293 L C 0.451 177.224 176.870 -0.161 0.000 1.005 293 L CA -0.727 54.031 54.840 -0.138 0.000 0.818 293 L CB 2.167 44.115 42.059 -0.185 0.000 1.259 293 L HN 0.414 nan 8.230 nan 0.000 0.418 294 E N 3.934 123.960 120.200 -0.289 0.000 2.197 294 E HA 0.545 4.895 4.350 0.000 0.000 0.281 294 E C -1.490 174.740 176.600 -0.617 0.000 0.995 294 E CA -0.597 55.462 56.400 -0.568 0.000 0.808 294 E CB 1.253 30.750 29.700 -0.339 0.000 1.093 294 E HN 0.488 nan 8.360 nan 0.000 0.394 295 L N 4.414 125.278 121.223 -0.599 0.000 2.322 295 L HA 0.327 4.667 4.340 0.000 0.000 0.281 295 L C -0.205 176.465 176.870 -0.334 0.000 1.014 295 L CA -1.071 53.488 54.840 -0.468 0.000 0.815 295 L CB 1.510 43.458 42.059 -0.185 0.000 1.247 295 L HN 0.587 nan 8.230 nan 0.000 0.421 296 H N 2.130 121.147 119.070 -0.088 0.000 2.768 296 H HA 0.092 4.649 4.556 0.001 0.000 0.219 296 H C 0.861 176.189 175.328 -0.001 0.000 1.898 296 H CA -0.554 55.462 56.048 -0.054 0.000 1.313 296 H CB 0.054 29.792 29.762 -0.039 0.000 1.701 296 H HN 0.719 nan 8.280 nan 0.000 0.534 297 C N -0.079 119.261 119.300 0.067 0.000 2.440 297 C HA -0.107 4.353 4.460 0.000 0.000 0.278 297 C C 2.227 177.241 174.990 0.039 0.000 1.295 297 C CA 0.302 59.359 59.018 0.066 0.000 1.738 297 C CB -0.037 27.699 27.740 -0.007 0.000 1.987 297 C HN 0.637 nan 8.230 nan 0.000 0.492 298 D N 0.990 121.397 120.400 0.012 0.000 2.149 298 D HA -0.093 4.548 4.640 0.000 0.000 0.198 298 D C 2.034 178.352 176.300 0.030 0.000 0.990 298 D CA 1.173 55.174 54.000 0.003 0.000 0.839 298 D CB -0.292 40.505 40.800 -0.005 0.000 0.948 298 D HN 0.481 nan 8.370 nan 0.000 0.460 299 L N 0.063 121.318 121.223 0.054 0.000 2.162 299 L HA -0.018 4.322 4.340 0.000 0.000 0.205 299 L C 1.118 178.035 176.870 0.079 0.000 1.086 299 L CA 1.037 55.911 54.840 0.055 0.000 0.778 299 L CB 0.065 42.151 42.059 0.044 0.000 0.928 299 L HN 0.039 nan 8.230 nan 0.000 0.446 300 T N -4.021 110.602 114.554 0.115 0.000 3.466 300 T HA 0.276 4.626 4.350 0.000 0.000 0.297 300 T C -1.928 172.850 174.700 0.130 0.000 1.640 300 T CA -1.575 60.600 62.100 0.125 0.000 1.631 300 T CB 0.686 69.661 68.868 0.177 0.000 0.928 300 T HN -0.079 nan 8.240 nan 0.000 0.688 301 P HA -0.075 nan 4.420 nan 0.000 0.216 301 P C 1.420 178.815 177.300 0.159 0.000 1.153 301 P CA 1.029 64.236 63.100 0.179 0.000 0.848 301 P CB 0.318 32.100 31.700 0.137 0.000 0.787 302 K N -0.372 120.059 120.400 0.052 0.000 2.057 302 K HA -0.014 4.306 4.320 0.000 0.000 0.206 302 K C 2.205 178.731 176.600 -0.123 0.000 1.050 302 K CA 1.381 57.636 56.287 -0.053 0.000 0.935 302 K CB -1.448 30.961 32.500 -0.151 0.000 0.715 302 K HN 0.173 nan 8.250 nan 0.000 0.439 303 T N 1.022 115.567 114.554 -0.015 0.000 2.777 303 T HA -0.113 4.237 4.350 0.000 0.000 0.266 303 T C 2.234 176.809 174.700 -0.207 0.000 1.040 303 T CA 1.172 63.238 62.100 -0.055 0.000 1.141 303 T CB -0.386 68.483 68.868 0.002 0.000 0.868 303 T HN 0.194 nan 8.240 nan 0.000 0.444 304 C N 1.297 120.592 119.300 -0.008 0.000 2.446 304 C HA -0.013 4.447 4.460 0.000 0.000 0.277 304 C C 2.774 177.775 174.990 0.020 0.000 1.275 304 C CA 0.407 59.494 59.018 0.116 0.000 1.727 304 C CB -0.893 26.998 27.740 0.251 0.000 2.010 304 C HN 0.645 nan 8.230 nan 0.000 0.486 305 E N 1.180 121.285 120.200 -0.158 0.000 2.051 305 E HA -0.256 4.094 4.350 0.000 0.000 0.192 305 E C 1.864 178.109 176.600 -0.590 0.000 0.991 305 E CA 1.603 57.607 56.400 -0.659 0.000 0.799 305 E CB -0.261 29.039 29.700 -0.668 0.000 0.748 305 E HN 0.635 nan 8.360 nan 0.000 0.449 306 N N -0.263 118.137 118.700 -0.500 0.000 2.043 306 N HA -0.226 4.515 4.740 0.000 0.000 0.193 306 N C 1.681 176.979 175.510 -0.353 0.000 1.037 306 N CA 1.691 54.359 53.050 -0.637 0.000 0.851 306 N CB -0.441 37.725 38.487 -0.535 0.000 1.027 306 N HN 0.187 nan 8.380 nan 0.000 0.422 307 F N 0.725 120.491 119.950 -0.307 0.000 2.102 307 F HA 0.013 4.541 4.527 0.001 0.000 0.298 307 F C 2.046 177.785 175.800 -0.101 0.000 1.105 307 F CA 1.262 59.193 58.000 -0.114 0.000 1.239 307 F CB -0.326 38.621 39.000 -0.089 0.000 0.991 307 F HN 0.109 nan 8.300 nan 0.000 0.474 308 I N -0.054 120.482 120.570 -0.056 0.000 2.179 308 I HA -0.300 3.870 4.170 0.000 0.000 0.242 308 I C 2.498 178.423 176.117 -0.320 0.000 1.088 308 I CA 1.039 62.252 61.300 -0.145 0.000 1.357 308 I CB -0.417 37.568 38.000 -0.025 0.000 1.051 308 I HN 0.056 nan 8.210 nan 0.000 0.409 309 R N 0.641 120.842 120.500 -0.498 0.000 2.096 309 R HA -0.097 4.243 4.340 0.000 0.000 0.235 309 R C 2.242 178.267 176.300 -0.459 0.000 1.127 309 R CA 1.230 56.951 56.100 -0.632 0.000 0.968 309 R CB -0.823 28.703 30.300 -1.290 0.000 0.861 309 R HN 0.406 nan 8.270 nan 0.000 0.440 310 L N -0.234 120.710 121.223 -0.465 0.000 2.046 310 L HA -0.215 4.125 4.340 0.000 0.000 0.208 310 L C 2.722 179.367 176.870 -0.375 0.000 1.077 310 L CA 1.113 55.669 54.840 -0.473 0.000 0.747 310 L CB -0.576 41.039 42.059 -0.740 0.000 0.896 310 L HN 0.179 nan 8.230 nan 0.000 0.432 311 C N 0.152 119.241 119.300 -0.352 0.000 2.432 311 C HA -0.168 4.292 4.460 0.000 0.000 0.277 311 C C 2.803 177.626 174.990 -0.278 0.000 1.249 311 C CA 0.858 59.724 59.018 -0.252 0.000 1.725 311 C CB -0.683 26.880 27.740 -0.296 0.000 2.028 311 C HN 0.438 nan 8.230 nan 0.000 0.477 312 K N 1.052 121.290 120.400 -0.270 0.000 2.147 312 K HA -0.150 4.170 4.320 0.000 0.000 0.205 312 K C 1.742 178.205 176.600 -0.228 0.000 1.049 312 K CA 1.290 57.425 56.287 -0.253 0.000 0.936 312 K CB -0.155 32.228 32.500 -0.195 0.000 0.722 312 K HN 0.663 nan 8.250 nan 0.000 0.446 313 K N -0.254 120.059 120.400 -0.145 0.000 2.469 313 K HA 0.026 4.346 4.320 0.000 0.000 0.201 313 K C -0.575 176.097 176.600 0.120 0.000 1.028 313 K CA 0.160 56.456 56.287 0.016 0.000 1.170 313 K CB -0.059 32.455 32.500 0.024 0.000 0.874 313 K HN 0.155 nan 8.250 nan 0.000 0.507 314 H N -1.533 117.517 119.070 -0.034 0.000 2.992 314 H HA -0.220 4.336 4.556 0.000 0.000 0.266 314 H C 0.266 175.583 175.328 -0.018 0.000 1.200 314 H CA 1.035 57.072 56.048 -0.017 0.000 1.135 314 H CB -2.022 27.726 29.762 -0.023 0.000 1.282 314 H HN 0.528 nan 8.280 nan 0.000 0.351 315 Y N 0.431 120.640 120.300 -0.153 0.000 2.274 315 Y HA -0.215 4.335 4.550 0.000 0.000 0.290 315 Y C 1.784 177.556 175.900 -0.213 0.000 1.145 315 Y CA 1.832 59.779 58.100 -0.254 0.000 1.203 315 Y CB -0.117 38.048 38.460 -0.491 0.000 0.984 315 Y HN 0.192 nan 8.280 nan 0.000 0.533 316 Y N 0.029 120.368 120.300 0.065 0.000 2.466 316 Y HA 0.108 4.659 4.550 0.000 0.000 0.272 316 Y C 0.279 176.175 175.900 -0.007 0.000 1.169 316 Y CA -0.503 57.610 58.100 0.021 0.000 1.285 316 Y CB -0.528 37.973 38.460 0.069 0.000 1.078 316 Y HN -0.059 nan 8.280 nan 0.000 0.523 317 D N 0.091 120.568 120.400 0.127 0.000 2.450 317 D HA 0.289 4.929 4.640 0.000 0.000 0.247 317 D C 1.426 177.758 176.300 0.052 0.000 1.162 317 D CA 1.433 55.498 54.000 0.108 0.000 0.879 317 D CB 0.659 41.536 40.800 0.128 0.000 1.163 317 D HN 0.420 nan 8.370 nan 0.000 0.472 318 G N 1.924 110.759 108.800 0.059 0.000 2.162 318 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 318 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 318 G C 0.568 175.478 174.900 0.017 0.000 0.976 318 G CA 0.690 45.810 45.100 0.033 0.000 0.655 318 G HN 0.775 nan 8.290 nan 0.000 0.533 319 T N -0.562 114.002 114.554 0.017 0.000 2.909 319 T HA 0.685 5.035 4.350 0.000 0.000 0.289 319 T C 0.840 175.504 174.700 -0.059 0.000 1.005 319 T CA -0.260 61.829 62.100 -0.019 0.000 1.084 319 T CB 2.058 70.932 68.868 0.011 0.000 0.975 319 T HN 1.244 nan 8.240 nan 0.000 0.509 320 I N -1.531 119.004 120.570 -0.058 0.000 2.924 320 I HA 0.682 4.852 4.170 0.000 0.000 0.316 320 I C -0.975 175.045 176.117 -0.161 0.000 1.014 320 I CA -1.624 59.661 61.300 -0.025 0.000 1.106 320 I CB 1.038 39.079 38.000 0.069 0.000 1.311 320 I HN 0.472 nan 8.210 nan 0.000 0.502 321 F N 3.077 123.048 119.950 0.035 0.000 2.350 321 F HA 0.282 4.809 4.527 0.000 0.000 0.365 321 F C 1.525 177.304 175.800 -0.034 0.000 1.122 321 F CA -0.353 57.621 58.000 -0.044 0.000 1.139 321 F CB 0.302 39.267 39.000 -0.058 0.000 1.220 321 F HN 0.515 nan 8.300 nan 0.000 0.499 322 H N 1.995 121.115 119.070 0.083 0.000 2.551 322 H HA 0.203 4.759 4.556 0.000 0.000 0.266 322 H C 0.298 175.668 175.328 0.070 0.000 0.964 322 H CA 0.001 56.085 56.048 0.060 0.000 1.180 322 H CB 0.397 30.172 29.762 0.021 0.000 1.408 322 H HN 0.508 nan 8.280 nan 0.000 0.563 323 R N 0.813 121.114 120.500 -0.330 0.000 2.515 323 R HA 0.352 4.692 4.340 0.000 0.000 0.291 323 R C -1.703 174.546 176.300 -0.085 0.000 1.046 323 R CA -0.443 55.546 56.100 -0.184 0.000 0.914 323 R CB 1.792 31.912 30.300 -0.300 0.000 1.191 323 R HN 0.100 nan 8.270 nan 0.000 0.435 324 S N 5.760 121.472 115.700 0.021 0.000 2.736 324 S HA 0.541 5.011 4.470 0.000 0.000 0.285 324 S C -1.081 173.602 174.600 0.138 0.000 1.163 324 S CA -0.605 57.657 58.200 0.103 0.000 1.025 324 S CB 0.715 63.986 63.200 0.119 0.000 1.030 324 S HN 0.579 nan 8.310 nan 0.000 0.486 325 I N 4.594 125.295 120.570 0.219 0.000 2.439 325 I HA 0.450 4.620 4.170 0.000 0.000 0.285 325 I C 0.306 176.588 176.117 0.276 0.000 1.021 325 I CA -0.750 60.687 61.300 0.228 0.000 1.091 325 I CB 1.677 39.872 38.000 0.325 0.000 1.242 325 I HN 0.586 nan 8.210 nan 0.000 0.439 326 R N 6.210 126.772 120.500 0.105 0.000 2.538 326 R HA -0.015 4.325 4.340 0.000 0.000 0.282 326 R C 0.781 177.134 176.300 0.089 0.000 1.009 326 R CA 0.877 56.960 56.100 -0.028 0.000 1.063 326 R CB 0.062 30.316 30.300 -0.078 0.000 0.945 326 R HN 0.890 nan 8.270 nan 0.000 0.414 327 N N 1.860 120.598 118.700 0.063 0.000 2.800 327 N HA -0.259 4.481 4.740 0.000 0.000 0.250 327 N C -0.780 174.951 175.510 0.368 0.000 1.078 327 N CA 0.869 54.028 53.050 0.182 0.000 0.804 327 N CB -0.283 38.254 38.487 0.084 0.000 1.135 327 N HN 0.563 nan 8.380 nan 0.000 0.565 328 F N 0.481 120.605 119.950 0.289 0.000 1.996 328 F HA 0.463 4.990 4.527 -0.000 0.000 0.222 328 F C 0.048 175.905 175.800 0.094 0.000 1.203 328 F CA 1.186 59.275 58.000 0.148 0.000 1.296 328 F CB 0.139 39.166 39.000 0.044 0.000 1.782 328 F HN -0.123 nan 8.300 nan 0.000 0.334 329 V N 0.420 120.103 119.914 -0.386 0.000 3.188 329 V HA 0.612 4.732 4.120 0.000 0.000 0.305 329 V C -1.444 174.354 176.094 -0.494 0.000 1.232 329 V CA -1.000 60.872 62.300 -0.714 0.000 1.043 329 V CB 1.973 33.128 31.823 -1.113 0.000 1.068 329 V HN 0.484 nan 8.190 nan 0.000 0.439 330 I N 1.576 121.769 120.570 -0.629 0.000 2.509 330 I HA 0.699 4.869 4.170 0.000 0.000 0.293 330 I C -0.710 175.334 176.117 -0.121 0.000 1.020 330 I CA -0.322 60.809 61.300 -0.282 0.000 1.088 330 I CB 1.782 39.635 38.000 -0.246 0.000 1.267 330 I HN 1.051 nan 8.210 nan 0.000 0.430 331 Q N 5.330 125.094 119.800 -0.060 0.000 2.347 331 Q HA 0.738 5.079 4.340 0.000 0.000 0.271 331 Q C -1.231 174.636 176.000 -0.222 0.000 1.064 331 Q CA -0.655 55.080 55.803 -0.114 0.000 0.800 331 Q CB 2.346 30.952 28.738 -0.221 0.000 1.304 331 Q HN 0.897 nan 8.270 nan 0.000 0.438 332 G N -0.048 108.480 108.800 -0.452 0.000 2.976 332 G HA2 0.582 4.542 3.960 0.000 0.000 0.276 332 G HA3 0.582 4.542 3.960 0.000 0.000 0.276 332 G C 0.190 174.770 174.900 -0.533 0.000 1.207 332 G CA -0.175 44.565 45.100 -0.600 0.000 0.803 332 G HN 1.267 nan 8.290 nan 0.000 0.572 333 G N -0.659 107.889 108.800 -0.420 0.000 2.157 333 G HA2 -0.176 3.784 3.960 0.000 0.000 0.248 333 G HA3 -0.176 3.784 3.960 0.000 0.000 0.248 333 G C -0.047 175.056 174.900 0.338 0.000 0.979 333 G CA 0.748 45.945 45.100 0.161 0.000 0.650 333 G HN 0.900 nan 8.290 nan 0.000 0.529 334 D N 0.621 121.096 120.400 0.125 0.000 2.412 334 D HA 0.492 5.132 4.640 0.000 0.000 0.224 334 D C -0.443 175.847 176.300 -0.016 0.000 1.093 334 D CA -2.195 51.837 54.000 0.055 0.000 0.850 334 D CB 1.459 42.190 40.800 -0.115 0.000 1.046 334 D HN 0.117 nan 8.370 nan 0.000 0.507 335 P HA -0.094 nan 4.420 nan 0.000 0.226 335 P C 1.123 178.360 177.300 -0.105 0.000 1.153 335 P CA 0.894 63.895 63.100 -0.165 0.000 0.777 335 P CB -0.028 31.442 31.700 -0.383 0.000 0.794 336 T N -4.987 109.521 114.554 -0.076 0.000 3.067 336 T HA 0.206 4.556 4.350 0.000 0.000 0.261 336 T C 1.741 176.403 174.700 -0.063 0.000 1.110 336 T CA 0.847 62.910 62.100 -0.062 0.000 1.113 336 T CB -1.188 67.649 68.868 -0.051 0.000 0.917 336 T HN 0.210 nan 8.240 nan 0.000 0.499 337 G N 1.282 110.034 108.800 -0.081 0.000 2.175 337 G HA2 -0.370 3.590 3.960 0.000 0.000 0.265 337 G HA3 -0.370 3.590 3.960 0.000 0.000 0.265 337 G C 1.104 175.936 174.900 -0.113 0.000 0.979 337 G CA 1.372 46.427 45.100 -0.075 0.000 0.663 337 G HN 0.984 nan 8.290 nan 0.000 0.533 338 T N -3.073 111.395 114.554 -0.143 0.000 2.985 338 T HA 0.372 4.722 4.350 0.000 0.000 0.266 338 T C 2.579 177.158 174.700 -0.202 0.000 1.076 338 T CA 1.958 63.986 62.100 -0.120 0.000 1.135 338 T CB 0.045 68.868 68.868 -0.075 0.000 0.890 338 T HN 2.195 nan 8.240 nan 0.000 0.480 339 G N 0.772 109.286 108.800 -0.476 0.000 2.232 339 G HA2 -0.266 3.695 3.960 0.000 0.000 0.226 339 G HA3 -0.266 3.695 3.960 0.000 0.000 0.226 339 G C 0.958 175.741 174.900 -0.196 0.000 0.996 339 G CA 0.776 45.542 45.100 -0.556 0.000 0.626 339 G HN 1.224 nan 8.290 nan 0.000 0.509 340 T N -1.591 112.892 114.554 -0.119 0.000 3.111 340 T HA 0.606 4.957 4.350 0.000 0.000 0.284 340 T C 1.129 175.823 174.700 -0.009 0.000 0.983 340 T CA 1.114 63.197 62.100 -0.028 0.000 0.900 340 T CB 1.069 69.936 68.868 -0.002 0.000 1.132 340 T HN 1.366 nan 8.240 nan 0.000 0.531 341 G N -0.204 108.578 108.800 -0.031 0.000 2.557 341 G HA2 0.684 4.644 3.960 0.000 0.000 0.302 341 G HA3 0.684 4.644 3.960 0.000 0.000 0.302 341 G C 0.217 175.157 174.900 0.066 0.000 1.311 341 G CA -0.385 44.721 45.100 0.010 0.000 1.030 341 G HN 1.187 nan 8.290 nan 0.000 0.509 342 G N -1.390 107.476 108.800 0.110 0.000 2.587 342 G HA2 0.342 4.302 3.960 0.000 0.000 0.686 342 G HA3 0.342 4.302 3.960 0.000 0.000 0.686 342 G C -1.131 173.875 174.900 0.176 0.000 1.236 342 G CA -0.540 44.691 45.100 0.218 0.000 0.820 342 G HN 0.721 nan 8.290 nan 0.000 0.645 343 E N -0.593 119.714 120.200 0.178 0.000 2.408 343 E HA 0.703 5.054 4.350 0.000 0.000 0.275 343 E C 0.550 177.136 176.600 -0.024 0.000 0.935 343 E CA -0.136 56.309 56.400 0.076 0.000 0.775 343 E CB 1.748 31.478 29.700 0.050 0.000 1.277 343 E HN 1.197 nan 8.360 nan 0.000 0.455 344 S N 0.276 116.017 115.700 0.069 0.000 2.596 344 S HA 0.027 4.497 4.470 0.000 0.000 0.260 344 S C 1.205 175.696 174.600 -0.180 0.000 1.336 344 S CA -0.286 57.972 58.200 0.096 0.000 0.993 344 S CB 0.306 63.799 63.200 0.487 0.000 0.923 344 S HN 0.634 nan 8.310 nan 0.000 0.567 345 Y N 0.902 120.862 120.300 -0.566 0.000 2.193 345 Y HA -0.153 4.397 4.550 0.000 0.000 0.285 345 Y C 1.707 177.246 175.900 -0.602 0.000 1.166 345 Y CA 1.901 59.516 58.100 -0.808 0.000 1.181 345 Y CB -0.259 37.407 38.460 -1.323 0.000 0.976 345 Y HN 0.730 nan 8.280 nan 0.000 0.520 346 W N -0.747 120.438 121.300 -0.193 0.000 2.770 346 W HA 0.252 4.912 4.660 -0.000 0.000 0.256 346 W C 1.946 178.362 176.519 -0.171 0.000 1.291 346 W CA 1.241 58.455 57.345 -0.217 0.000 1.396 346 W CB -0.455 28.963 29.460 -0.069 0.000 1.114 346 W HN 0.415 nan 8.180 nan 0.000 0.637 347 G N 0.948 109.780 108.800 0.054 0.000 2.279 347 G HA2 -0.282 3.679 3.960 0.000 0.000 0.223 347 G HA3 -0.282 3.679 3.960 0.000 0.000 0.223 347 G C 0.355 175.306 174.900 0.085 0.000 1.015 347 G CA 0.464 45.581 45.100 0.028 0.000 0.621 347 G HN 0.320 nan 8.290 nan 0.000 0.506 348 K N 1.205 121.695 120.400 0.150 0.000 2.295 348 K HA 0.772 5.093 4.320 0.000 0.000 0.239 348 K C -2.895 173.826 176.600 0.201 0.000 0.991 348 K CA -2.074 54.291 56.287 0.130 0.000 0.845 348 K CB 2.964 35.514 32.500 0.084 0.000 1.197 348 K HN 0.076 nan 8.250 nan 0.000 0.441 349 P HA 0.057 nan 4.420 nan 0.000 0.272 349 P C -1.011 176.384 177.300 0.159 0.000 1.223 349 P CA -0.149 63.020 63.100 0.114 0.000 0.784 349 P CB 0.134 31.843 31.700 0.014 0.000 0.923 350 F N -0.896 119.083 119.950 0.049 0.000 2.618 350 F HA 0.656 5.183 4.527 -0.000 0.000 0.332 350 F C 0.112 175.884 175.800 -0.046 0.000 1.061 350 F CA -1.648 56.340 58.000 -0.020 0.000 0.974 350 F CB 1.071 40.063 39.000 -0.013 0.000 1.310 350 F HN 0.018 nan 8.300 nan 0.000 0.491 351 K N 1.322 121.777 120.400 0.091 0.000 2.258 351 K HA 0.110 4.430 4.320 0.000 0.000 0.264 351 K C -0.617 175.910 176.600 -0.120 0.000 1.007 351 K CA -0.488 55.768 56.287 -0.053 0.000 0.941 351 K CB 0.290 32.767 32.500 -0.039 0.000 0.966 351 K HN 0.581 nan 8.250 nan 0.000 0.480 352 D N 2.144 122.376 120.400 -0.281 0.000 2.382 352 D HA -0.005 4.635 4.640 0.000 0.000 0.240 352 D C -0.227 175.806 176.300 -0.445 0.000 1.146 352 D CA 0.621 54.311 54.000 -0.516 0.000 0.897 352 D CB 0.692 40.862 40.800 -1.050 0.000 1.197 352 D HN 0.395 nan 8.370 nan 0.000 0.432 353 E N 0.907 120.855 120.200 -0.421 0.000 3.651 353 E HA 0.140 4.490 4.350 0.000 0.000 0.220 353 E C -0.694 175.851 176.600 -0.092 0.000 1.222 353 E CA -0.506 55.783 56.400 -0.185 0.000 1.114 353 E CB 0.317 30.010 29.700 -0.011 0.000 1.278 353 E HN 0.187 nan 8.360 nan 0.000 0.412 354 F N 1.300 121.285 119.950 0.059 0.000 2.471 354 F HA 0.332 4.859 4.527 0.000 0.000 0.353 354 F C 0.976 176.797 175.800 0.036 0.000 1.113 354 F CA -0.429 57.602 58.000 0.050 0.000 1.262 354 F CB 0.428 39.452 39.000 0.040 0.000 1.146 354 F HN 0.007 nan 8.300 nan 0.000 0.578 355 R N 3.182 123.819 120.500 0.229 0.000 2.673 355 R HA 0.300 4.641 4.340 0.000 0.000 0.281 355 R C -2.005 174.341 176.300 0.076 0.000 0.991 355 R CA -1.807 54.362 56.100 0.116 0.000 0.896 355 R CB 1.555 31.899 30.300 0.073 0.000 1.201 355 R HN 0.223 nan 8.270 nan 0.000 0.457 356 P HA -0.123 nan 4.420 nan 0.000 0.220 356 P C 0.399 177.704 177.300 0.008 0.000 1.148 356 P CA 1.223 64.340 63.100 0.027 0.000 0.803 356 P CB 0.314 32.026 31.700 0.021 0.000 0.782 357 N N -0.355 118.342 118.700 -0.005 0.000 2.322 357 N HA 0.030 4.770 4.740 0.000 0.000 0.194 357 N C 0.127 175.604 175.510 -0.055 0.000 1.126 357 N CA 0.087 53.119 53.050 -0.031 0.000 0.845 357 N CB -0.417 38.044 38.487 -0.044 0.000 0.976 357 N HN 0.220 nan 8.380 nan 0.000 0.475 358 L N 0.405 121.606 121.223 -0.037 0.000 2.319 358 L HA 0.445 4.785 4.340 0.000 0.000 0.281 358 L C -0.246 176.597 176.870 -0.045 0.000 1.005 358 L CA -0.557 54.249 54.840 -0.058 0.000 0.828 358 L CB 1.671 43.710 42.059 -0.033 0.000 1.227 358 L HN -0.003 nan 8.230 nan 0.000 0.415 359 S N 0.601 116.263 115.700 -0.063 0.000 2.599 359 S HA 0.463 4.933 4.470 0.000 0.000 0.287 359 S C -0.661 173.897 174.600 -0.070 0.000 1.105 359 S CA -0.696 57.485 58.200 -0.032 0.000 0.899 359 S CB 1.025 64.240 63.200 0.027 0.000 1.100 359 S HN 0.657 nan 8.310 nan 0.000 0.482 360 H N 1.866 120.986 119.070 0.083 0.000 2.998 360 H HA 0.212 4.768 4.556 0.000 0.000 0.241 360 H C 1.339 176.720 175.328 0.089 0.000 1.852 360 H CA 0.462 56.571 56.048 0.100 0.000 1.419 360 H CB -0.064 29.790 29.762 0.153 0.000 1.793 360 H HN 0.617 nan 8.280 nan 0.000 0.553 361 T N -1.645 112.981 114.554 0.120 0.000 3.100 361 T HA 0.321 4.671 4.350 0.000 0.000 0.253 361 T C 1.117 175.871 174.700 0.090 0.000 1.118 361 T CA 0.233 62.389 62.100 0.092 0.000 1.058 361 T CB 0.528 69.426 68.868 0.050 0.000 0.953 361 T HN 0.551 nan 8.240 nan 0.000 0.515 362 G N 0.442 109.306 108.800 0.107 0.000 2.428 362 G HA2 0.471 4.431 3.960 0.000 0.000 0.304 362 G HA3 0.471 4.431 3.960 0.000 0.000 0.304 362 G C -1.693 173.276 174.900 0.116 0.000 1.303 362 G CA -1.309 43.848 45.100 0.096 0.000 0.825 362 G HN 0.345 nan 8.290 nan 0.000 0.484 363 R N -0.433 120.136 120.500 0.115 0.000 2.543 363 R HA 0.470 4.810 4.340 0.000 0.000 0.277 363 R C 1.180 177.565 176.300 0.143 0.000 1.074 363 R CA 1.415 57.602 56.100 0.145 0.000 1.076 363 R CB 0.386 30.782 30.300 0.161 0.000 0.993 363 R HN 2.095 nan 8.270 nan 0.000 0.459 364 G N 3.951 112.815 108.800 0.108 0.000 2.144 364 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 364 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 364 G C -0.006 174.882 174.900 -0.021 0.000 0.988 364 G CA -0.224 44.917 45.100 0.068 0.000 0.659 364 G HN 0.456 nan 8.290 nan 0.000 0.522 365 I N 0.813 121.374 120.570 -0.015 0.000 2.529 365 I HA 0.420 4.590 4.170 0.000 0.000 0.284 365 I C 0.466 176.458 176.117 -0.208 0.000 1.082 365 I CA -0.749 60.501 61.300 -0.082 0.000 1.406 365 I CB 1.199 39.198 38.000 -0.000 0.000 1.405 365 I HN 0.148 nan 8.210 nan 0.000 0.548 366 L N 6.852 127.835 121.223 -0.400 0.000 2.280 366 L HA 0.493 4.833 4.340 0.000 0.000 0.287 366 L C -0.241 176.165 176.870 -0.774 0.000 1.023 366 L CA 0.554 55.004 54.840 -0.651 0.000 0.819 366 L CB 1.093 42.581 42.059 -0.952 0.000 1.212 366 L HN 0.606 nan 8.230 nan 0.000 0.420 367 S N 4.667 119.946 115.700 -0.702 0.000 2.618 367 S HA 0.658 5.128 4.470 0.000 0.000 0.277 367 S C -0.889 173.614 174.600 -0.162 0.000 1.138 367 S CA -0.836 57.109 58.200 -0.424 0.000 0.844 367 S CB 1.791 64.656 63.200 -0.559 0.000 1.127 367 S HN 0.509 nan 8.310 nan 0.000 0.474 368 M N 2.246 121.982 119.600 0.227 0.000 2.180 368 M HA 0.457 4.937 4.480 0.000 0.000 0.358 368 M C 0.381 176.962 176.300 0.468 0.000 1.233 368 M CA -0.573 54.916 55.300 0.316 0.000 1.114 368 M CB 0.417 33.145 32.600 0.213 0.000 1.594 368 M HN 0.837 nan 8.290 nan 0.000 0.467 369 A N 4.536 127.648 122.820 0.487 0.000 2.313 369 A HA 0.640 4.960 4.320 0.000 0.000 0.261 369 A C 0.162 177.970 177.584 0.374 0.000 1.090 369 A CA -0.266 52.081 52.037 0.516 0.000 0.807 369 A CB 0.253 19.483 19.000 0.384 0.000 1.055 369 A HN 0.987 nan 8.150 nan 0.000 0.492 370 N N -2.439 116.462 118.700 0.336 0.000 3.179 370 N HA 0.342 5.082 4.740 0.000 0.000 0.250 370 N C -0.587 175.009 175.510 0.143 0.000 1.507 370 N CA -0.010 53.145 53.050 0.175 0.000 0.883 370 N CB 0.674 39.224 38.487 0.105 0.000 1.435 370 N HN 0.520 nan 8.380 nan 0.000 0.532 371 S N -2.005 113.743 115.700 0.080 0.000 2.651 371 S HA 0.671 5.141 4.470 0.000 0.000 0.246 371 S C 0.677 175.305 174.600 0.046 0.000 1.039 371 S CA 0.114 58.355 58.200 0.069 0.000 1.013 371 S CB -1.047 62.186 63.200 0.056 0.000 0.861 371 S HN 1.517 nan 8.310 nan 0.000 0.485 372 G N 1.353 110.174 108.800 0.035 0.000 2.343 372 G HA2 0.140 4.100 3.960 0.000 0.000 0.562 372 G HA3 0.140 4.100 3.960 0.000 0.000 0.562 372 G C -3.410 171.496 174.900 0.009 0.000 1.269 372 G CA -1.030 44.081 45.100 0.019 0.000 1.011 372 G HN 0.190 nan 8.290 nan 0.000 0.498 373 P HA 0.183 nan 4.420 nan 0.000 0.264 373 P C 0.093 177.378 177.300 -0.024 0.000 1.183 373 P CA 0.567 63.679 63.100 0.019 0.000 0.763 373 P CB 0.124 31.842 31.700 0.031 0.000 0.807 374 N N 0.579 119.237 118.700 -0.070 0.000 2.725 374 N HA -0.160 4.580 4.740 0.000 0.000 0.251 374 N C -0.298 175.146 175.510 -0.111 0.000 1.031 374 N CA 1.448 54.432 53.050 -0.110 0.000 0.720 374 N CB -1.725 36.720 38.487 -0.071 0.000 0.930 374 N HN 0.543 nan 8.380 nan 0.000 0.543 375 S N -2.167 113.452 115.700 -0.134 0.000 2.902 375 S HA 0.167 4.637 4.470 0.000 0.000 0.250 375 S C 0.006 174.505 174.600 -0.169 0.000 1.046 375 S CA -0.837 57.301 58.200 -0.104 0.000 1.069 375 S CB 0.510 63.690 63.200 -0.033 0.000 0.967 375 S HN 0.174 nan 8.310 nan 0.000 0.530 376 N N 2.206 120.657 118.700 -0.414 0.000 2.497 376 N HA 0.279 5.019 4.740 0.000 0.000 0.268 376 N C 0.573 175.845 175.510 -0.396 0.000 1.171 376 N CA 0.130 52.821 53.050 -0.598 0.000 0.948 376 N CB 1.026 38.668 38.487 -1.408 0.000 1.069 376 N HN 0.496 nan 8.380 nan 0.000 0.460 377 R N 0.618 121.087 120.500 -0.051 0.000 2.350 377 R HA 0.176 4.516 4.340 0.000 0.000 0.116 377 R C 1.293 177.746 176.300 0.255 0.000 1.612 377 R CA -0.009 56.177 56.100 0.143 0.000 1.379 377 R CB -0.432 29.938 30.300 0.118 0.000 1.174 377 R HN 0.632 nan 8.270 nan 0.000 0.442 378 S N -0.184 115.680 115.700 0.273 0.000 2.604 378 S HA 0.185 4.655 4.470 0.000 0.000 0.235 378 S C 0.369 175.328 174.600 0.597 0.000 1.043 378 S CA -0.487 57.964 58.200 0.419 0.000 0.997 378 S CB 0.587 64.023 63.200 0.393 0.000 0.956 378 S HN 0.190 nan 8.310 nan 0.000 0.535 379 Q N 1.186 121.236 119.800 0.416 0.000 2.327 379 Q HA 0.572 4.913 4.340 0.000 0.000 0.254 379 Q C -0.871 175.388 176.000 0.431 0.000 0.952 379 Q CA -0.330 55.685 55.803 0.354 0.000 0.884 379 Q CB 0.788 29.682 28.738 0.261 0.000 1.224 379 Q HN 0.649 nan 8.270 nan 0.000 0.422 380 F N -0.139 119.980 119.950 0.281 0.000 2.643 380 F HA 0.792 5.319 4.527 0.000 0.000 0.314 380 F C -1.319 174.616 175.800 0.225 0.000 1.096 380 F CA -1.577 56.562 58.000 0.232 0.000 0.953 380 F CB 1.077 40.235 39.000 0.265 0.000 1.345 380 F HN 0.448 nan 8.300 nan 0.000 0.468 381 F N -0.210 119.863 119.950 0.205 0.000 2.643 381 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 381 F C -1.870 173.930 175.800 0.000 0.000 1.096 381 F CA -1.883 56.109 58.000 -0.013 0.000 0.953 381 F CB 1.559 40.441 39.000 -0.198 0.000 1.345 381 F HN 0.479 nan 8.300 nan 0.000 0.468 382 I N 1.711 122.327 120.570 0.076 0.000 2.465 382 I HA 0.373 4.543 4.170 0.000 0.000 0.291 382 I C -0.186 175.810 176.117 -0.202 0.000 1.014 382 I CA -0.907 60.327 61.300 -0.110 0.000 1.093 382 I CB 2.503 40.400 38.000 -0.171 0.000 1.267 382 I HN 0.867 nan 8.210 nan 0.000 0.431 383 T N 1.374 115.881 114.554 -0.078 0.000 2.913 383 T HA 0.277 4.627 4.350 0.000 0.000 0.297 383 T C 0.398 174.995 174.700 -0.171 0.000 1.029 383 T CA -0.103 61.938 62.100 -0.098 0.000 1.104 383 T CB 0.824 69.760 68.868 0.113 0.000 0.964 383 T HN 0.325 nan 8.240 nan 0.000 0.532 384 F N 0.562 120.540 119.950 0.048 0.000 2.746 384 F HA 0.449 4.976 4.527 -0.000 0.000 0.297 384 F C 1.426 177.272 175.800 0.076 0.000 1.113 384 F CA -0.413 57.620 58.000 0.054 0.000 1.367 384 F CB 0.089 39.113 39.000 0.039 0.000 1.111 384 F HN 0.548 nan 8.300 nan 0.000 0.590 385 R N -0.641 120.008 120.500 0.248 0.000 2.690 385 R HA 0.339 4.679 4.340 0.000 0.000 0.269 385 R C -0.641 175.767 176.300 0.181 0.000 1.037 385 R CA -0.503 55.713 56.100 0.194 0.000 0.877 385 R CB 1.275 31.692 30.300 0.195 0.000 1.255 385 R HN 0.016 nan 8.270 nan 0.000 0.467 386 S N 0.349 116.140 115.700 0.153 0.000 2.558 386 S HA 0.081 4.551 4.470 0.000 0.000 0.291 386 S C 0.020 174.730 174.600 0.184 0.000 1.306 386 S CA -0.296 58.001 58.200 0.161 0.000 1.056 386 S CB 0.764 64.037 63.200 0.122 0.000 0.836 386 S HN 0.615 nan 8.310 nan 0.000 0.504 387 C N 3.028 122.458 119.300 0.216 0.000 3.354 387 C HA 0.638 5.099 4.460 0.000 0.000 0.314 387 C C 1.241 176.355 174.990 0.208 0.000 1.019 387 C CA -0.208 58.935 59.018 0.209 0.000 1.293 387 C CB -0.705 27.186 27.740 0.252 0.000 1.747 387 C HN 1.144 nan 8.230 nan 0.000 0.580 388 A N 2.003 124.936 122.820 0.189 0.000 2.032 388 A HA -0.189 4.131 4.320 0.000 0.000 0.221 388 A C 1.629 179.311 177.584 0.163 0.000 1.165 388 A CA 2.033 54.174 52.037 0.173 0.000 0.645 388 A CB -0.683 18.392 19.000 0.125 0.000 0.807 388 A HN 1.104 nan 8.150 nan 0.000 0.453 389 Y N 0.557 120.891 120.300 0.056 0.000 2.241 389 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 389 Y C 1.749 177.676 175.900 0.046 0.000 1.166 389 Y CA 1.883 60.006 58.100 0.038 0.000 1.203 389 Y CB -0.215 38.261 38.460 0.027 0.000 0.977 389 Y HN 0.269 nan 8.280 nan 0.000 0.529 390 L N -0.216 121.043 121.223 0.061 0.000 2.395 390 L HA -0.066 4.274 4.340 0.000 0.000 0.218 390 L C 0.213 177.117 176.870 0.056 0.000 1.130 390 L CA 0.120 54.944 54.840 -0.027 0.000 0.826 390 L CB -0.582 41.214 42.059 -0.438 0.000 0.941 390 L HN 0.039 nan 8.230 nan 0.000 0.451 391 D N 1.416 121.897 120.400 0.135 0.000 2.455 391 D HA 0.011 4.651 4.640 0.000 0.000 0.241 391 D C 0.812 176.988 176.300 -0.208 0.000 1.138 391 D CA 0.277 54.354 54.000 0.128 0.000 0.877 391 D CB 0.517 41.365 40.800 0.081 0.000 1.187 391 D HN -0.062 nan 8.370 nan 0.000 0.451 392 K N 1.260 121.346 120.400 -0.524 0.000 3.349 392 K HA -0.249 4.071 4.320 0.000 0.000 0.310 392 K C 0.560 176.550 176.600 -1.016 0.000 1.267 392 K CA 1.083 56.563 56.287 -1.345 0.000 0.920 392 K CB -1.224 30.826 32.500 -0.751 0.000 1.240 392 K HN 0.560 nan 8.250 nan 0.000 0.453 393 K N -0.565 119.559 120.400 -0.459 0.000 2.387 393 K HA 0.097 4.417 4.320 0.000 0.000 0.197 393 K C 0.093 176.562 176.600 -0.218 0.000 1.127 393 K CA 0.352 56.469 56.287 -0.283 0.000 0.950 393 K CB 0.470 32.775 32.500 -0.325 0.000 1.017 393 K HN 0.277 nan 8.250 nan 0.000 0.519 394 H N -0.091 119.219 119.070 0.400 0.000 2.667 394 H HA 0.213 4.769 4.556 -0.000 0.000 0.353 394 H C -1.080 174.614 175.328 0.610 0.000 1.072 394 H CA -0.593 55.768 56.048 0.522 0.000 1.214 394 H CB 1.849 31.941 29.762 0.550 0.000 1.600 394 H HN -0.176 nan 8.280 nan 0.000 0.527 395 T N 4.247 119.125 114.554 0.541 0.000 2.784 395 T HA 0.139 4.489 4.350 0.000 0.000 0.291 395 T C 0.728 175.639 174.700 0.353 0.000 0.942 395 T CA -0.001 62.325 62.100 0.377 0.000 1.161 395 T CB -0.250 68.708 68.868 0.150 0.000 0.885 395 T HN 0.338 nan 8.240 nan 0.000 0.534 396 I N 4.866 125.587 120.570 0.252 0.000 2.416 396 I HA 0.212 4.382 4.170 0.000 0.000 0.288 396 I C 0.743 176.978 176.117 0.196 0.000 1.051 396 I CA -0.162 61.183 61.300 0.075 0.000 1.375 396 I CB 0.521 38.454 38.000 -0.111 0.000 1.407 396 I HN 0.770 nan 8.210 nan 0.000 0.516 397 F N 3.563 123.461 119.950 -0.087 0.000 2.856 397 F HA 0.726 5.254 4.527 0.000 0.000 0.338 397 F C 0.415 176.004 175.800 -0.351 0.000 1.100 397 F CA -0.314 57.618 58.000 -0.113 0.000 1.150 397 F CB 0.112 39.046 39.000 -0.111 0.000 1.101 397 F HN 0.399 nan 8.300 nan 0.000 0.548 398 G N 1.249 109.564 108.800 -0.810 0.000 2.427 398 G HA2 0.582 4.542 3.960 0.000 0.000 0.306 398 G HA3 0.582 4.542 3.960 0.000 0.000 0.306 398 G C -1.920 172.593 174.900 -0.646 0.000 1.280 398 G CA -0.830 43.647 45.100 -1.040 0.000 0.837 398 G HN 0.493 nan 8.290 nan 0.000 0.482 399 R N -1.496 118.698 120.500 -0.510 0.000 2.692 399 R HA 0.656 4.996 4.340 0.000 0.000 0.269 399 R C -1.466 174.699 176.300 -0.224 0.000 1.030 399 R CA -0.866 55.078 56.100 -0.261 0.000 0.882 399 R CB 1.385 31.644 30.300 -0.067 0.000 1.250 399 R HN 0.499 nan 8.270 nan 0.000 0.465 400 V N 2.477 122.294 119.914 -0.163 0.000 2.521 400 V HA 0.063 4.183 4.120 0.000 0.000 0.286 400 V C 1.129 177.107 176.094 -0.193 0.000 1.034 400 V CA 0.172 62.338 62.300 -0.223 0.000 1.045 400 V CB 1.211 32.877 31.823 -0.262 0.000 0.974 400 V HN 0.696 nan 8.190 nan 0.000 0.480 401 V N 1.665 121.440 119.914 -0.232 0.000 3.477 401 V HA 0.757 4.877 4.120 0.000 0.000 0.297 401 V C 0.553 176.507 176.094 -0.234 0.000 1.433 401 V CA 0.524 62.780 62.300 -0.074 0.000 1.052 401 V CB 0.185 32.054 31.823 0.077 0.000 0.895 401 V HN 0.932 nan 8.190 nan 0.000 0.438 402 G N -1.613 106.848 108.800 -0.565 0.000 2.667 402 G HA2 0.585 4.545 3.960 0.000 0.000 0.294 402 G HA3 0.585 4.545 3.960 0.000 0.000 0.294 402 G C 0.295 174.903 174.900 -0.487 0.000 1.467 402 G CA -0.038 44.799 45.100 -0.438 0.000 0.852 402 G HN 1.336 nan 8.290 nan 0.000 0.521 403 G N -0.614 108.011 108.800 -0.293 0.000 2.171 403 G HA2 -0.203 3.757 3.960 0.000 0.000 0.238 403 G HA3 -0.203 3.757 3.960 0.000 0.000 0.238 403 G C 0.866 175.660 174.900 -0.178 0.000 1.039 403 G CA 0.708 45.700 45.100 -0.180 0.000 0.759 403 G HN 0.823 nan 8.290 nan 0.000 0.501 404 F N 1.633 121.590 119.950 0.012 0.000 2.161 404 F HA -0.053 4.474 4.527 0.000 0.000 0.300 404 F C 2.591 178.403 175.800 0.020 0.000 1.089 404 F CA 1.777 59.789 58.000 0.020 0.000 1.282 404 F CB -0.198 38.812 39.000 0.017 0.000 1.010 404 F HN 0.409 nan 8.300 nan 0.000 0.485 405 D N 0.043 120.549 120.400 0.176 0.000 2.144 405 D HA -0.125 4.515 4.640 0.000 0.000 0.200 405 D C 2.127 178.463 176.300 0.060 0.000 0.978 405 D CA 1.175 55.235 54.000 0.100 0.000 0.833 405 D CB -1.173 39.672 40.800 0.075 0.000 0.961 405 D HN 0.221 nan 8.370 nan 0.000 0.470 406 V N 0.658 120.594 119.914 0.038 0.000 2.343 406 V HA -0.199 3.921 4.120 0.000 0.000 0.247 406 V C 2.631 178.736 176.094 0.018 0.000 1.051 406 V CA 1.325 63.635 62.300 0.016 0.000 1.036 406 V CB -0.659 31.160 31.823 -0.005 0.000 0.654 406 V HN 0.148 nan 8.190 nan 0.000 0.451 407 L N 0.057 121.301 121.223 0.036 0.000 2.042 407 L HA -0.167 4.173 4.340 0.000 0.000 0.210 407 L C 2.472 179.425 176.870 0.137 0.000 1.076 407 L CA 2.503 57.400 54.840 0.094 0.000 0.749 407 L CB -0.958 41.176 42.059 0.125 0.000 0.893 407 L HN 0.347 nan 8.230 nan 0.000 0.432 408 T N -0.191 114.419 114.554 0.093 0.000 2.746 408 T HA -0.172 4.178 4.350 0.000 0.000 0.267 408 T C 1.913 176.595 174.700 -0.029 0.000 1.039 408 T CA 1.347 63.456 62.100 0.015 0.000 1.142 408 T CB -0.555 68.329 68.868 0.027 0.000 0.866 408 T HN 0.539 nan 8.240 nan 0.000 0.444 409 A N 1.294 124.112 122.820 -0.002 0.000 1.908 409 A HA -0.102 4.219 4.320 0.000 0.000 0.218 409 A C 2.331 179.901 177.584 -0.022 0.000 1.181 409 A CA 1.680 53.710 52.037 -0.011 0.000 0.627 409 A CB -0.712 18.291 19.000 0.005 0.000 0.818 409 A HN 0.468 nan 8.150 nan 0.000 0.445 410 M N -1.225 118.367 119.600 -0.013 0.000 2.086 410 M HA -0.185 4.295 4.480 0.000 0.000 0.261 410 M C 2.206 178.491 176.300 -0.024 0.000 1.067 410 M CA 2.038 57.327 55.300 -0.018 0.000 1.116 410 M CB -0.380 32.189 32.600 -0.052 0.000 1.348 410 M HN 0.614 nan 8.290 nan 0.000 0.407 411 E N 0.422 120.558 120.200 -0.107 0.000 2.118 411 E HA -0.212 4.138 4.350 0.000 0.000 0.195 411 E C 1.204 177.644 176.600 -0.268 0.000 0.992 411 E CA 1.105 57.233 56.400 -0.452 0.000 0.804 411 E CB 0.075 29.193 29.700 -0.970 0.000 0.741 411 E HN 0.445 nan 8.360 nan 0.000 0.458 412 N N 0.077 118.680 118.700 -0.161 0.000 2.461 412 N HA -0.003 4.737 4.740 0.000 0.000 0.188 412 N C -0.519 174.955 175.510 -0.061 0.000 1.134 412 N CA 0.140 53.126 53.050 -0.107 0.000 0.878 412 N CB 0.511 38.951 38.487 -0.079 0.000 0.972 412 N HN -0.043 nan 8.380 nan 0.000 0.456 413 V N 2.139 122.027 119.914 -0.044 0.000 2.521 413 V HA -0.008 4.112 4.120 0.000 0.000 0.286 413 V C 0.793 176.879 176.094 -0.013 0.000 1.034 413 V CA -0.379 61.912 62.300 -0.014 0.000 1.045 413 V CB 0.399 32.226 31.823 0.007 0.000 0.974 413 V HN 0.146 nan 8.190 nan 0.000 0.480 414 E N 2.769 122.965 120.200 -0.006 0.000 2.413 414 E HA 0.223 4.573 4.350 0.000 0.000 0.263 414 E C -0.194 176.413 176.600 0.012 0.000 1.015 414 E CA 0.030 56.429 56.400 -0.003 0.000 0.916 414 E CB 0.596 30.296 29.700 -0.000 0.000 0.947 414 E HN 0.720 nan 8.360 nan 0.000 0.440 415 S N 1.454 117.162 115.700 0.014 0.000 2.607 415 S HA 0.126 4.596 4.470 0.000 0.000 0.303 415 S C -0.724 173.890 174.600 0.024 0.000 1.086 415 S CA -0.915 57.301 58.200 0.027 0.000 0.995 415 S CB 1.418 64.640 63.200 0.037 0.000 1.084 415 S HN 0.504 nan 8.310 nan 0.000 0.507 416 D N 1.765 122.183 120.400 0.030 0.000 2.358 416 D HA 0.210 4.850 4.640 0.000 0.000 0.258 416 D C -1.696 174.619 176.300 0.026 0.000 1.223 416 D CA -1.853 52.162 54.000 0.026 0.000 0.886 416 D CB 1.079 41.897 40.800 0.030 0.000 1.120 416 D HN 0.039 nan 8.370 nan 0.000 0.482 417 P HA -0.118 nan 4.420 nan 0.000 0.221 417 P C 0.716 178.028 177.300 0.019 0.000 1.145 417 P CA 1.238 64.347 63.100 0.017 0.000 0.795 417 P CB 0.221 31.926 31.700 0.009 0.000 0.775 418 K N -1.237 119.175 120.400 0.020 0.000 2.296 418 K HA 0.011 4.331 4.320 0.000 0.000 0.200 418 K C 1.540 178.157 176.600 0.028 0.000 1.048 418 K CA 1.740 58.039 56.287 0.020 0.000 0.966 418 K CB -0.350 32.160 32.500 0.018 0.000 0.754 418 K HN 0.311 nan 8.250 nan 0.000 0.466 419 T N -3.623 110.952 114.554 0.035 0.000 2.993 419 T HA 0.057 4.407 4.350 0.000 0.000 0.260 419 T C 0.073 174.808 174.700 0.058 0.000 0.939 419 T CA -0.255 61.873 62.100 0.047 0.000 0.886 419 T CB 0.308 69.206 68.868 0.049 0.000 1.209 419 T HN -0.008 nan 8.240 nan 0.000 0.518 420 D N 1.114 121.545 120.400 0.052 0.000 3.059 420 D HA -0.134 4.506 4.640 0.000 0.000 0.220 420 D C -0.063 176.273 176.300 0.061 0.000 1.169 420 D CA 0.670 54.704 54.000 0.056 0.000 0.902 420 D CB -1.030 39.808 40.800 0.063 0.000 1.116 420 D HN 0.577 nan 8.370 nan 0.000 0.417 421 R N 0.571 121.110 120.500 0.065 0.000 2.254 421 R HA 0.367 4.707 4.340 0.000 0.000 0.318 421 R C -2.385 173.954 176.300 0.065 0.000 1.031 421 R CA -1.523 54.622 56.100 0.076 0.000 0.905 421 R CB 0.827 31.176 30.300 0.082 0.000 1.050 421 R HN -0.123 nan 8.270 nan 0.000 0.456 422 P HA -0.063 nan 4.420 nan 0.000 0.264 422 P C -0.166 177.166 177.300 0.054 0.000 1.183 422 P CA 0.286 63.423 63.100 0.061 0.000 0.763 422 P CB 0.606 32.352 31.700 0.077 0.000 0.807 423 K N 1.206 121.631 120.400 0.041 0.000 2.288 423 K HA -0.054 4.266 4.320 0.000 0.000 0.201 423 K C 0.319 176.941 176.600 0.037 0.000 1.048 423 K CA 1.108 57.416 56.287 0.035 0.000 0.956 423 K CB 0.146 32.661 32.500 0.025 0.000 0.746 423 K HN 0.588 nan 8.250 nan 0.000 0.461 424 E N 0.942 121.166 120.200 0.041 0.000 2.222 424 E HA 0.108 4.458 4.350 0.000 0.000 0.267 424 E C -1.287 175.349 176.600 0.061 0.000 0.884 424 E CA -0.513 55.913 56.400 0.044 0.000 0.764 424 E CB 2.078 31.800 29.700 0.037 0.000 1.169 424 E HN 0.063 nan 8.360 nan 0.000 0.413 425 E N 3.198 123.438 120.200 0.066 0.000 2.465 425 E HA 0.031 4.381 4.350 0.000 0.000 0.260 425 E C -0.846 175.819 176.600 0.109 0.000 0.980 425 E CA 0.163 56.615 56.400 0.087 0.000 0.927 425 E CB 0.471 30.216 29.700 0.075 0.000 0.934 425 E HN 0.359 nan 8.360 nan 0.000 0.459 426 I N 6.091 126.755 120.570 0.157 0.000 2.362 426 I HA 0.389 4.559 4.170 0.000 0.000 0.289 426 I C -0.036 176.278 176.117 0.329 0.000 0.994 426 I CA -0.632 60.797 61.300 0.215 0.000 1.158 426 I CB 1.210 39.329 38.000 0.199 0.000 1.315 426 I HN 0.539 nan 8.210 nan 0.000 0.451 427 R N 5.684 126.355 120.500 0.285 0.000 2.808 427 R HA 0.726 5.066 4.340 0.000 0.000 0.272 427 R C -1.522 174.928 176.300 0.250 0.000 0.995 427 R CA -0.927 55.309 56.100 0.226 0.000 0.917 427 R CB 1.752 32.128 30.300 0.126 0.000 1.217 427 R HN 0.421 nan 8.270 nan 0.000 0.471 428 I N 2.474 123.143 120.570 0.165 0.000 2.301 428 I HA 0.104 4.274 4.170 0.000 0.000 0.292 428 I C 0.128 176.336 176.117 0.153 0.000 1.046 428 I CA -0.409 61.004 61.300 0.189 0.000 1.282 428 I CB 1.408 39.495 38.000 0.145 0.000 1.409 428 I HN 0.693 nan 8.210 nan 0.000 0.484 429 D N 5.067 125.568 120.400 0.167 0.000 2.162 429 D HA 0.138 4.778 4.640 0.000 0.000 0.203 429 D C 0.628 177.005 176.300 0.129 0.000 0.967 429 D CA 0.855 54.932 54.000 0.128 0.000 0.840 429 D CB 0.514 41.384 40.800 0.117 0.000 0.972 429 D HN 0.625 nan 8.370 nan 0.000 0.482 430 A N -0.636 122.292 122.820 0.180 0.000 2.586 430 A HA 0.593 4.913 4.320 0.000 0.000 0.290 430 A C -0.969 176.791 177.584 0.293 0.000 1.086 430 A CA -0.492 51.648 52.037 0.172 0.000 0.665 430 A CB 1.412 20.434 19.000 0.036 0.000 1.279 430 A HN 0.028 nan 8.150 nan 0.000 0.423 431 T N -1.582 113.094 114.554 0.203 0.000 2.900 431 T HA 0.776 5.126 4.350 0.000 0.000 0.295 431 T C -0.763 173.994 174.700 0.096 0.000 1.044 431 T CA -0.485 61.713 62.100 0.163 0.000 0.995 431 T CB 1.753 70.634 68.868 0.022 0.000 1.072 431 T HN 0.787 nan 8.240 nan 0.000 0.473 432 T N 2.156 116.748 114.554 0.065 0.000 2.840 432 T HA 0.487 4.837 4.350 0.000 0.000 0.287 432 T C -0.301 174.246 174.700 -0.254 0.000 0.991 432 T CA -0.590 61.411 62.100 -0.165 0.000 0.964 432 T CB 1.336 70.025 68.868 -0.299 0.000 0.954 432 T HN 0.665 nan 8.240 nan 0.000 0.438 433 V N 5.100 124.871 119.914 -0.238 0.000 2.339 433 V HA 0.217 4.337 4.120 0.000 0.000 0.261 433 V C 0.475 176.482 176.094 -0.145 0.000 1.058 433 V CA -0.130 62.104 62.300 -0.110 0.000 0.897 433 V CB -0.366 31.421 31.823 -0.061 0.000 1.052 433 V HN 0.868 nan 8.190 nan 0.000 0.480 434 F N 3.516 123.518 119.950 0.086 0.000 2.293 434 F HA 0.097 4.625 4.527 0.000 0.000 0.297 434 F C 0.958 176.810 175.800 0.087 0.000 1.089 434 F CA 0.810 58.856 58.000 0.076 0.000 1.377 434 F CB 0.336 39.373 39.000 0.061 0.000 1.051 434 F HN 0.262 nan 8.300 nan 0.000 0.511 435 V N 0.340 120.435 119.914 0.303 0.000 2.482 435 V HA 0.235 4.355 4.120 0.000 0.000 0.295 435 V C -1.267 174.926 176.094 0.166 0.000 1.026 435 V CA -0.963 61.477 62.300 0.232 0.000 0.856 435 V CB 1.714 33.738 31.823 0.335 0.000 1.001 435 V HN -0.112 nan 8.190 nan 0.000 0.424 436 D N 6.736 127.202 120.400 0.110 0.000 2.460 436 D HA 0.439 5.079 4.640 0.000 0.000 0.232 436 D C -1.877 174.460 176.300 0.062 0.000 1.079 436 D CA -2.150 51.912 54.000 0.104 0.000 0.864 436 D CB 2.399 43.245 40.800 0.078 0.000 1.048 436 D HN 0.194 nan 8.370 nan 0.000 0.523 437 P HA -0.029 nan 4.420 nan 0.000 0.234 437 P C 0.190 177.264 177.300 -0.376 0.000 1.167 437 P CA 0.742 63.714 63.100 -0.213 0.000 0.763 437 P CB -0.053 31.433 31.700 -0.358 0.000 0.835 438 Y N -1.003 119.290 120.300 -0.011 0.000 2.457 438 Y HA 0.141 4.691 4.550 0.000 0.000 0.263 438 Y C 2.033 177.922 175.900 -0.019 0.000 1.164 438 Y CA 0.012 58.099 58.100 -0.022 0.000 1.274 438 Y CB -0.413 38.018 38.460 -0.048 0.000 1.097 438 Y HN 0.008 nan 8.280 nan 0.000 0.523 439 E N 0.907 121.149 120.200 0.069 0.000 2.058 439 E HA -0.285 4.065 4.350 0.000 0.000 0.194 439 E C 1.879 178.500 176.600 0.034 0.000 0.997 439 E CA 1.639 58.067 56.400 0.047 0.000 0.801 439 E CB 0.048 29.766 29.700 0.030 0.000 0.746 439 E HN 0.591 nan 8.360 nan 0.000 0.450 440 E N 0.366 120.575 120.200 0.016 0.000 2.047 440 E HA -0.189 4.161 4.350 0.000 0.000 0.191 440 E C 2.039 178.653 176.600 0.023 0.000 0.987 440 E CA 0.954 57.360 56.400 0.011 0.000 0.799 440 E CB -0.070 29.628 29.700 -0.004 0.000 0.752 440 E HN 0.214 nan 8.360 nan 0.000 0.449 441 A N 1.428 124.268 122.820 0.034 0.000 1.865 441 A HA -0.254 4.066 4.320 0.000 0.000 0.217 441 A C 1.892 179.511 177.584 0.058 0.000 1.191 441 A CA 2.094 54.164 52.037 0.056 0.000 0.623 441 A CB -0.801 18.259 19.000 0.101 0.000 0.826 441 A HN 0.307 nan 8.150 nan 0.000 0.444 442 D N -0.109 120.332 120.400 0.069 0.000 2.123 442 D HA -0.071 4.569 4.640 0.000 0.000 0.196 442 D C 2.209 178.527 176.300 0.031 0.000 0.992 442 D CA 1.589 55.617 54.000 0.047 0.000 0.833 442 D CB -0.451 40.373 40.800 0.041 0.000 0.954 442 D HN 0.440 nan 8.370 nan 0.000 0.455 443 A N 0.552 123.389 122.820 0.028 0.000 1.902 443 A HA -0.232 4.089 4.320 0.000 0.000 0.217 443 A C 2.138 179.733 177.584 0.018 0.000 1.181 443 A CA 1.792 53.840 52.037 0.020 0.000 0.623 443 A CB -0.659 18.351 19.000 0.017 0.000 0.818 443 A HN 0.267 nan 8.150 nan 0.000 0.443 444 Q N -0.608 119.204 119.800 0.020 0.000 2.050 444 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 444 Q C 1.878 177.889 176.000 0.019 0.000 0.980 444 Q CA 1.649 57.463 55.803 0.018 0.000 0.840 444 Q CB -0.172 28.577 28.738 0.018 0.000 0.898 444 Q HN 0.532 nan 8.270 nan 0.000 0.424 445 I N 0.962 121.547 120.570 0.024 0.000 2.226 445 I HA -0.216 3.955 4.170 0.000 0.000 0.245 445 I C 2.428 178.557 176.117 0.020 0.000 1.100 445 I CA 1.401 62.715 61.300 0.024 0.000 1.374 445 I CB -1.773 36.246 38.000 0.032 0.000 1.057 445 I HN 0.291 nan 8.210 nan 0.000 0.413 446 A N 0.195 123.027 122.820 0.019 0.000 1.902 446 A HA -0.263 4.058 4.320 0.000 0.000 0.217 446 A C 2.364 179.955 177.584 0.012 0.000 1.181 446 A CA 1.851 53.897 52.037 0.015 0.000 0.623 446 A CB -0.755 18.254 19.000 0.014 0.000 0.818 446 A HN 0.551 nan 8.150 nan 0.000 0.443 447 Q N -0.248 119.559 119.800 0.012 0.000 2.050 447 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 447 Q C 1.879 177.885 176.000 0.009 0.000 0.980 447 Q CA 1.902 57.711 55.803 0.010 0.000 0.840 447 Q CB -0.209 28.535 28.738 0.009 0.000 0.898 447 Q HN 0.785 nan 8.270 nan 0.000 0.424 448 E N 0.117 120.323 120.200 0.010 0.000 2.110 448 E HA -0.204 4.146 4.350 0.000 0.000 0.193 448 E C 2.175 178.780 176.600 0.009 0.000 0.988 448 E CA 0.914 57.320 56.400 0.009 0.000 0.804 448 E CB -0.102 29.605 29.700 0.010 0.000 0.745 448 E HN 0.259 nan 8.360 nan 0.000 0.458 449 R N 1.560 122.066 120.500 0.011 0.000 2.075 449 R HA -0.146 4.194 4.340 0.000 0.000 0.232 449 R C 2.300 178.605 176.300 0.008 0.000 1.126 449 R CA 1.573 57.679 56.100 0.010 0.000 0.963 449 R CB 0.007 30.314 30.300 0.012 0.000 0.858 449 R HN -0.066 nan 8.270 nan 0.000 0.435 450 K N -0.627 119.778 120.400 0.008 0.000 2.057 450 K HA -0.126 4.194 4.320 0.000 0.000 0.207 450 K C 1.694 178.297 176.600 0.005 0.000 1.049 450 K CA 2.005 58.296 56.287 0.006 0.000 0.931 450 K CB -0.082 32.422 32.500 0.006 0.000 0.714 450 K HN 0.176 nan 8.250 nan 0.000 0.440 451 T N 0.897 115.454 114.554 0.005 0.000 2.674 451 T HA -0.194 4.156 4.350 0.000 0.000 0.265 451 T C 1.823 176.525 174.700 0.004 0.000 1.039 451 T CA 1.545 63.648 62.100 0.005 0.000 1.150 451 T CB -0.194 68.677 68.868 0.005 0.000 0.864 451 T HN 0.389 nan 8.240 nan 0.000 0.427 452 Q N 0.226 120.029 119.800 0.005 0.000 2.096 452 Q HA -0.086 4.255 4.340 0.000 0.000 0.204 452 Q C 2.266 178.268 176.000 0.003 0.000 0.982 452 Q CA 1.347 57.152 55.803 0.004 0.000 0.850 452 Q CB -0.289 28.452 28.738 0.005 0.000 0.901 452 Q HN 0.489 nan 8.270 nan 0.000 0.422 453 L N 0.175 121.401 121.223 0.004 0.000 2.093 453 L HA -0.169 4.171 4.340 0.000 0.000 0.208 453 L C 2.488 179.360 176.870 0.002 0.000 1.085 453 L CA 1.106 55.948 54.840 0.003 0.000 0.755 453 L CB -0.316 41.745 42.059 0.003 0.000 0.904 453 L HN 0.135 nan 8.230 nan 0.000 0.435 454 K N 0.378 120.780 120.400 0.003 0.000 2.031 454 K HA -0.123 4.197 4.320 0.000 0.000 0.205 454 K C 1.702 178.303 176.600 0.002 0.000 1.049 454 K CA 1.896 58.184 56.287 0.002 0.000 0.939 454 K CB -0.031 32.471 32.500 0.002 0.000 0.717 454 K HN 0.263 nan 8.250 nan 0.000 0.438 455 V N -3.812 116.104 119.914 0.002 0.000 3.523 455 V HA 0.510 4.630 4.120 0.000 0.000 0.255 455 V C 0.692 176.787 176.094 0.002 0.000 1.226 455 V CA 0.323 62.624 62.300 0.002 0.000 1.092 455 V CB 0.526 32.350 31.823 0.002 0.000 0.817 455 V HN 0.140 nan 8.190 nan 0.000 0.458 456 A N 2.115 124.936 122.820 0.002 0.000 3.253 456 A HA 0.716 5.036 4.320 0.000 0.000 0.290 456 A C -1.776 175.809 177.584 0.002 0.000 0.950 456 A CA -1.023 51.015 52.037 0.002 0.000 0.986 456 A CB -0.501 18.500 19.000 0.002 0.000 1.104 456 A HN 0.516 nan 8.150 nan 0.000 0.481 457 P HA 0.000 nan 4.420 nan 0.000 0.216 457 P CA 0.000 63.101 63.100 0.001 0.000 0.800 457 P CB 0.000 31.700 31.700 0.001 0.000 0.726