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 1u7f_1_C DATA FIRST_RESID 230 DATA SEQUENCE AFWCSISYYE LNQRVGETFH ASQPSMTVDG FTDPSNSERF CLGLLSNVNR DATA SEQUENCE NAAVELTRRH IGRGVRLYYI GGEVFAECLS DSAIFVQSPN CNQRYGWHPA DATA SEQUENCE TVCKIPPGCN LKIFNNQEFA ALLAQSVNQG FEAVYQLTRM CTIRMSFVKG DATA SEQUENCE WGAEYRRQTV TSTPCWIELH LNGPLQWLDK VLTQMGSPSI RCSXV 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 230 A HA 0.000 nan 4.320 nan 0.000 0.244 230 A C 0.000 177.466 177.584 -0.196 0.000 1.274 230 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 230 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 231 F N 0.600 120.622 119.950 0.120 0.000 2.706 231 F HA 0.161 4.688 4.527 -0.000 0.000 0.308 231 F C 1.869 177.709 175.800 0.067 0.000 1.095 231 F CA 0.293 58.347 58.000 0.089 0.000 1.244 231 F CB 0.067 39.064 39.000 -0.006 0.000 1.063 231 F HN 0.894 nan 8.300 nan 0.000 0.582 232 W N 0.212 121.649 121.300 0.227 0.000 3.327 232 W HA -0.456 4.204 4.660 -0.000 0.000 0.266 232 W C -0.169 176.350 176.519 0.001 0.000 0.987 232 W CA 0.911 58.344 57.345 0.148 0.000 0.627 232 W CB -2.121 27.536 29.460 0.328 0.000 1.986 232 W HN 0.357 nan 8.180 nan 0.000 1.638 233 C N 0.343 119.362 119.300 -0.468 0.000 3.136 233 C HA 0.628 5.088 4.460 -0.000 0.000 0.376 233 C C 0.015 174.697 174.990 -0.514 0.000 1.114 233 C CA -0.312 58.352 59.018 -0.590 0.000 1.110 233 C CB 1.082 28.214 27.740 -1.013 0.000 1.452 233 C HN 1.059 nan 8.230 nan 0.000 0.542 234 S N 2.257 117.730 115.700 -0.378 0.000 2.600 234 S HA 0.913 5.383 4.470 -0.000 0.000 0.300 234 S C -0.945 173.411 174.600 -0.407 0.000 1.087 234 S CA -0.718 57.199 58.200 -0.472 0.000 0.965 234 S CB 1.406 64.314 63.200 -0.487 0.000 1.089 234 S HN 1.088 nan 8.310 nan 0.000 0.496 235 I N 1.523 121.855 120.570 -0.397 0.000 2.499 235 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 235 I C -0.743 175.287 176.117 -0.145 0.000 1.048 235 I CA -0.628 60.550 61.300 -0.204 0.000 1.062 235 I CB 2.450 40.432 38.000 -0.029 0.000 1.238 235 I HN 0.595 nan 8.210 nan 0.000 0.426 236 S N 4.554 120.199 115.700 -0.092 0.000 2.473 236 S HA 0.460 4.930 4.470 -0.000 0.000 0.307 236 S C -0.994 173.614 174.600 0.013 0.000 1.094 236 S CA -0.536 57.605 58.200 -0.098 0.000 1.070 236 S CB 1.289 64.338 63.200 -0.253 0.000 1.019 236 S HN 0.480 nan 8.310 nan 0.000 0.480 237 Y N 3.189 123.405 120.300 -0.141 0.000 2.334 237 Y HA 0.623 5.173 4.550 -0.000 0.000 0.328 237 Y C -1.558 174.052 175.900 -0.483 0.000 1.130 237 Y CA -1.146 56.822 58.100 -0.220 0.000 1.163 237 Y CB 0.458 38.798 38.460 -0.200 0.000 1.207 237 Y HN 0.617 nan 8.280 nan 0.000 0.471 238 Y N 2.489 122.075 120.300 -1.190 0.000 2.545 238 Y HA 0.457 5.007 4.550 -0.000 0.000 0.348 238 Y C -0.653 174.554 175.900 -1.156 0.000 1.002 238 Y CA -1.322 56.018 58.100 -1.267 0.000 1.039 238 Y CB 2.081 39.554 38.460 -1.645 0.000 1.271 238 Y HN 0.513 nan 8.280 nan 0.000 0.467 239 E N 3.641 123.530 120.200 -0.518 0.000 2.331 239 E HA 0.540 4.890 4.350 -0.000 0.000 0.243 239 E C -0.632 175.964 176.600 -0.008 0.000 0.925 239 E CA -0.091 56.173 56.400 -0.226 0.000 0.760 239 E CB 0.838 30.405 29.700 -0.223 0.000 1.254 239 E HN 0.684 nan 8.360 nan 0.000 0.419 240 L N 1.433 122.759 121.223 0.172 0.000 6.818 240 L HA -0.352 3.988 4.340 -0.000 0.000 0.053 240 L C 0.920 177.963 176.870 0.289 0.000 2.282 240 L CA 1.304 56.254 54.840 0.184 0.000 1.442 240 L CB -0.931 41.172 42.059 0.073 0.000 2.951 240 L HN 0.621 nan 8.230 nan 0.000 1.128 241 N N 0.156 118.954 118.700 0.163 0.000 2.273 241 N HA 0.072 4.812 4.740 -0.000 0.000 0.231 241 N C -0.166 175.449 175.510 0.175 0.000 1.134 241 N CA 0.003 53.164 53.050 0.186 0.000 0.856 241 N CB 0.696 39.238 38.487 0.092 0.000 1.068 241 N HN 0.358 nan 8.380 nan 0.000 0.510 242 Q N 1.196 121.067 119.800 0.119 0.000 2.312 242 Q HA 0.304 4.644 4.340 -0.000 0.000 0.263 242 Q C -0.942 174.979 176.000 -0.131 0.000 0.995 242 Q CA -0.636 55.170 55.803 0.004 0.000 0.853 242 Q CB 2.612 31.321 28.738 -0.049 0.000 1.300 242 Q HN 0.195 nan 8.270 nan 0.000 0.448 243 R N 1.795 122.128 120.500 -0.278 0.000 2.221 243 R HA 0.455 4.795 4.340 -0.000 0.000 0.327 243 R C -1.450 174.584 176.300 -0.445 0.000 1.033 243 R CA -0.161 55.548 56.100 -0.653 0.000 0.887 243 R CB 0.412 30.361 30.300 -0.584 0.000 1.057 243 R HN 0.295 nan 8.270 nan 0.000 0.455 244 V N 4.688 124.294 119.914 -0.513 0.000 2.540 244 V HA 0.802 4.922 4.120 -0.000 0.000 0.302 244 V C 0.391 176.432 176.094 -0.089 0.000 1.035 244 V CA -0.011 62.121 62.300 -0.280 0.000 0.873 244 V CB 1.188 32.816 31.823 -0.325 0.000 0.992 244 V HN 1.038 nan 8.190 nan 0.000 0.428 245 G N 4.648 113.434 108.800 -0.023 0.000 2.829 245 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.628 245 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.628 245 G C -0.601 174.300 174.900 0.002 0.000 1.412 245 G CA -0.492 44.639 45.100 0.051 0.000 0.864 245 G HN 0.786 nan 8.290 nan 0.000 0.544 246 E N -0.344 119.867 120.200 0.019 0.000 2.349 246 E HA 0.503 4.853 4.350 -0.000 0.000 0.262 246 E C 0.492 177.024 176.600 -0.113 0.000 1.088 246 E CA -0.087 56.282 56.400 -0.052 0.000 0.899 246 E CB 0.621 30.292 29.700 -0.048 0.000 1.044 246 E HN 0.484 nan 8.360 nan 0.000 0.420 247 T N 2.286 116.714 114.554 -0.210 0.000 2.799 247 T HA 0.062 4.412 4.350 -0.000 0.000 0.296 247 T C -0.546 173.777 174.700 -0.628 0.000 0.947 247 T CA -0.047 61.820 62.100 -0.388 0.000 1.141 247 T CB -0.138 68.481 68.868 -0.416 0.000 0.891 247 T HN 0.225 nan 8.240 nan 0.000 0.533 248 F N 3.839 123.188 119.950 -1.002 0.000 2.412 248 F HA 0.311 4.838 4.527 -0.000 0.000 0.348 248 F C 0.361 175.521 175.800 -1.066 0.000 1.102 248 F CA -0.593 56.734 58.000 -1.120 0.000 1.196 248 F CB 0.536 38.419 39.000 -1.861 0.000 1.144 248 F HN 0.606 nan 8.300 nan 0.000 0.541 249 H N 4.221 122.645 119.070 -1.076 0.000 2.587 249 H HA 0.548 5.103 4.556 -0.000 0.000 0.325 249 H C -0.389 174.355 175.328 -0.972 0.000 1.012 249 H CA -0.664 54.718 56.048 -1.111 0.000 1.213 249 H CB 1.286 30.014 29.762 -1.724 0.000 1.431 249 H HN 0.745 nan 8.280 nan 0.000 0.492 250 A N 2.278 124.882 122.820 -0.359 0.000 2.347 250 A HA 0.272 4.592 4.320 -0.000 0.000 0.287 250 A C 0.926 178.744 177.584 0.389 0.000 1.199 250 A CA -0.129 51.919 52.037 0.018 0.000 0.851 250 A CB 0.068 18.914 19.000 -0.257 0.000 1.118 250 A HN 0.857 nan 8.150 nan 0.000 0.525 251 S N 1.651 117.671 115.700 0.534 0.000 2.502 251 S HA 0.103 4.573 4.470 -0.000 0.000 0.215 251 S C 0.456 175.326 174.600 0.448 0.000 1.009 251 S CA -0.116 58.409 58.200 0.542 0.000 0.908 251 S CB 0.152 63.602 63.200 0.415 0.000 0.801 251 S HN 0.675 nan 8.310 nan 0.000 0.505 252 Q N 1.547 121.637 119.800 0.484 0.000 2.271 252 Q HA 0.423 4.763 4.340 -0.000 0.000 0.258 252 Q C -2.236 174.059 176.000 0.491 0.000 0.936 252 Q CA -2.506 53.535 55.803 0.396 0.000 0.909 252 Q CB 1.156 30.075 28.738 0.302 0.000 1.253 252 Q HN 0.033 nan 8.270 nan 0.000 0.440 253 P HA -0.120 nan 4.420 nan 0.000 0.219 253 P C -0.030 177.389 177.300 0.198 0.000 1.144 253 P CA 1.249 64.400 63.100 0.084 0.000 0.806 253 P CB 0.482 32.197 31.700 0.026 0.000 0.771 254 S N -0.975 114.881 115.700 0.260 0.000 2.720 254 S HA 0.642 5.112 4.470 -0.000 0.000 0.278 254 S C -0.589 174.163 174.600 0.254 0.000 1.172 254 S CA -0.760 57.589 58.200 0.250 0.000 1.019 254 S CB -0.046 63.186 63.200 0.054 0.000 1.049 254 S HN -0.067 nan 8.310 nan 0.000 0.483 255 M N 2.510 122.293 119.600 0.306 0.000 2.907 255 M HA 0.807 5.287 4.480 -0.000 0.000 0.282 255 M C -1.174 175.229 176.300 0.171 0.000 1.259 255 M CA -0.679 54.765 55.300 0.240 0.000 0.753 255 M CB 1.743 34.519 32.600 0.293 0.000 1.744 255 M HN 0.332 nan 8.290 nan 0.000 0.434 256 T N 0.542 115.154 114.554 0.096 0.000 2.933 256 T HA 0.615 4.965 4.350 -0.000 0.000 0.305 256 T C -1.451 173.222 174.700 -0.045 0.000 1.092 256 T CA -0.642 61.488 62.100 0.050 0.000 1.008 256 T CB 2.183 71.078 68.868 0.045 0.000 1.102 256 T HN 0.516 nan 8.240 nan 0.000 0.469 257 V N 3.692 123.576 119.914 -0.051 0.000 2.326 257 V HA 0.495 4.615 4.120 -0.000 0.000 0.281 257 V C -0.532 175.388 176.094 -0.291 0.000 1.015 257 V CA -0.695 61.493 62.300 -0.187 0.000 0.823 257 V CB 0.917 32.709 31.823 -0.053 0.000 1.009 257 V HN 1.058 nan 8.190 nan 0.000 0.436 258 D N 3.033 123.181 120.400 -0.420 0.000 2.727 258 D HA 0.590 5.230 4.640 -0.000 0.000 0.264 258 D C 0.819 176.688 176.300 -0.717 0.000 1.101 258 D CA -0.268 53.398 54.000 -0.556 0.000 1.122 258 D CB 1.690 42.212 40.800 -0.464 0.000 1.390 258 D HN 0.379 nan 8.370 nan 0.000 0.606 259 G N -1.050 107.229 108.800 -0.868 0.000 3.609 259 G HA2 0.278 4.238 3.960 -0.000 0.000 0.280 259 G HA3 0.278 4.238 3.960 -0.000 0.000 0.280 259 G C -0.669 173.910 174.900 -0.535 0.000 1.155 259 G CA -0.292 44.384 45.100 -0.706 0.000 0.876 259 G HN 0.155 nan 8.290 nan 0.000 0.535 260 F N 0.106 119.934 119.950 -0.204 0.000 2.403 260 F HA 0.456 4.983 4.527 -0.000 0.000 0.326 260 F C 1.538 177.265 175.800 -0.121 0.000 1.099 260 F CA -1.161 56.757 58.000 -0.137 0.000 1.036 260 F CB 0.980 39.919 39.000 -0.101 0.000 1.336 260 F HN -0.041 nan 8.300 nan 0.000 0.497 261 T N -2.929 111.720 114.554 0.157 0.000 3.248 261 T HA 0.151 4.501 4.350 -0.000 0.000 0.271 261 T C -0.395 174.336 174.700 0.051 0.000 1.005 261 T CA -0.460 61.676 62.100 0.059 0.000 0.902 261 T CB -0.717 68.171 68.868 0.033 0.000 1.102 261 T HN 0.291 nan 8.240 nan 0.000 0.548 262 D N 3.324 123.766 120.400 0.070 0.000 2.325 262 D HA 0.222 4.862 4.640 -0.000 0.000 0.251 262 D C -0.941 175.407 176.300 0.080 0.000 1.196 262 D CA -2.271 51.766 54.000 0.062 0.000 0.866 262 D CB 1.829 42.669 40.800 0.067 0.000 1.101 262 D HN 0.105 nan 8.370 nan 0.000 0.476 263 P HA -0.027 nan 4.420 nan 0.000 0.224 263 P C -0.119 177.233 177.300 0.087 0.000 1.157 263 P CA 0.251 63.398 63.100 0.078 0.000 0.799 263 P CB 0.297 32.027 31.700 0.050 0.000 0.809 264 S N -0.071 115.673 115.700 0.074 0.000 2.222 264 S HA 0.344 4.814 4.470 -0.000 0.000 0.173 264 S C -0.054 174.598 174.600 0.087 0.000 1.466 264 S CA -0.703 57.538 58.200 0.068 0.000 1.184 264 S CB -0.606 62.620 63.200 0.043 0.000 1.168 264 S HN -0.078 nan 8.310 nan 0.000 0.475 265 N N 1.785 120.565 118.700 0.134 0.000 2.549 265 N HA 0.175 4.915 4.740 -0.000 0.000 0.281 265 N C 0.640 176.289 175.510 0.232 0.000 1.084 265 N CA -0.189 52.954 53.050 0.155 0.000 0.862 265 N CB 2.202 40.778 38.487 0.148 0.000 1.333 265 N HN 0.433 nan 8.380 nan 0.000 0.523 266 S N 1.704 117.514 115.700 0.183 0.000 2.595 266 S HA -0.004 4.466 4.470 -0.000 0.000 0.235 266 S C 0.530 175.337 174.600 0.344 0.000 0.974 266 S CA 0.782 59.107 58.200 0.208 0.000 0.942 266 S CB -0.058 63.226 63.200 0.141 0.000 0.766 266 S HN 0.641 nan 8.310 nan 0.000 0.536 267 E N 0.411 120.788 120.200 0.296 0.000 2.624 267 E HA 0.273 4.623 4.350 -0.000 0.000 0.210 267 E C -0.455 176.267 176.600 0.203 0.000 0.997 267 E CA -0.229 56.330 56.400 0.264 0.000 0.999 267 E CB 0.579 30.389 29.700 0.184 0.000 1.040 267 E HN 0.387 nan 8.360 nan 0.000 0.469 268 R N 1.180 121.815 120.500 0.225 0.000 2.569 268 R HA 0.223 4.563 4.340 -0.000 0.000 0.293 268 R C -1.385 174.922 176.300 0.012 0.000 1.186 268 R CA -0.364 55.785 56.100 0.083 0.000 0.956 268 R CB 1.238 31.600 30.300 0.103 0.000 1.196 268 R HN 0.074 nan 8.270 nan 0.000 0.444 269 F N 4.373 123.952 119.950 -0.618 0.000 2.423 269 F HA 0.225 4.752 4.527 -0.000 0.000 0.356 269 F C -0.189 175.378 175.800 -0.390 0.000 1.170 269 F CA -0.758 56.732 58.000 -0.850 0.000 1.163 269 F CB 0.461 38.644 39.000 -1.362 0.000 1.318 269 F HN 0.459 nan 8.300 nan 0.000 0.569 270 C N 7.636 126.927 119.300 -0.015 0.000 2.322 270 C HA 0.192 4.652 4.460 -0.000 0.000 0.343 270 C C 1.678 176.472 174.990 -0.327 0.000 1.190 270 C CA -0.635 58.277 59.018 -0.177 0.000 1.704 270 C CB -0.404 27.328 27.740 -0.015 0.000 2.293 270 C HN 0.913 nan 8.230 nan 0.000 0.523 271 L N 2.774 123.629 121.223 -0.614 0.000 2.313 271 L HA 0.065 4.405 4.340 -0.000 0.000 0.214 271 L C 2.595 179.206 176.870 -0.431 0.000 1.119 271 L CA 1.193 55.591 54.840 -0.737 0.000 0.809 271 L CB -0.693 40.687 42.059 -1.131 0.000 0.933 271 L HN 0.936 nan 8.230 nan 0.000 0.449 272 G N 1.951 110.564 108.800 -0.313 0.000 2.442 272 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 272 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 272 G C 1.404 176.245 174.900 -0.098 0.000 1.141 272 G CA 1.046 46.042 45.100 -0.173 0.000 0.763 272 G HN 0.434 nan 8.290 nan 0.000 0.554 273 L N -0.791 120.387 121.223 -0.076 0.000 2.627 273 L HA 0.480 4.819 4.340 -0.000 0.000 0.233 273 L C 0.393 177.252 176.870 -0.018 0.000 1.144 273 L CA -0.044 54.779 54.840 -0.029 0.000 0.892 273 L CB -0.499 41.561 42.059 0.001 0.000 1.039 273 L HN -0.035 nan 8.230 nan 0.000 0.442 274 L N 1.438 122.636 121.223 -0.041 0.000 2.255 274 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 274 L C 0.798 177.682 176.870 0.023 0.000 1.046 274 L CA -0.428 54.417 54.840 0.008 0.000 0.816 274 L CB 1.083 43.160 42.059 0.030 0.000 1.197 274 L HN 0.371 nan 8.230 nan 0.000 0.427 275 S N 2.609 118.320 115.700 0.018 0.000 2.645 275 S HA 0.287 4.757 4.470 -0.000 0.000 0.266 275 S C -0.136 174.471 174.600 0.011 0.000 1.258 275 S CA -0.649 57.558 58.200 0.012 0.000 0.990 275 S CB 1.338 64.540 63.200 0.003 0.000 0.967 275 S HN 0.771 nan 8.310 nan 0.000 0.556 276 N N 0.406 119.107 118.700 0.002 0.000 2.976 276 N HA 0.121 4.860 4.740 -0.000 0.000 0.220 276 N C 0.566 176.069 175.510 -0.011 0.000 1.428 276 N CA -0.189 52.854 53.050 -0.012 0.000 0.748 276 N CB 1.041 39.518 38.487 -0.016 0.000 1.484 276 N HN 0.622 nan 8.380 nan 0.000 0.578 277 V N 0.361 120.268 119.914 -0.012 0.000 2.592 277 V HA -0.225 3.895 4.120 -0.000 0.000 0.262 277 V C 0.528 176.617 176.094 -0.008 0.000 1.108 277 V CA 1.720 64.014 62.300 -0.009 0.000 1.121 277 V CB -0.599 31.218 31.823 -0.011 0.000 0.689 277 V HN 0.666 nan 8.190 nan 0.000 0.479 278 N N 0.177 118.870 118.700 -0.012 0.000 2.467 278 N HA 0.275 5.015 4.740 -0.000 0.000 0.278 278 N C 0.135 175.641 175.510 -0.007 0.000 1.306 278 N CA -0.352 52.692 53.050 -0.009 0.000 0.905 278 N CB 0.419 38.899 38.487 -0.012 0.000 1.236 278 N HN 0.505 nan 8.380 nan 0.000 0.509 279 R N 1.664 122.162 120.500 -0.004 0.000 2.298 279 R HA 0.152 4.492 4.340 -0.000 0.000 0.310 279 R C -0.222 176.083 176.300 0.008 0.000 1.068 279 R CA -0.315 55.786 56.100 0.002 0.000 0.957 279 R CB 0.454 30.758 30.300 0.006 0.000 1.003 279 R HN 0.159 nan 8.270 nan 0.000 0.454 280 N N 2.624 121.331 118.700 0.012 0.000 2.413 280 N HA 0.075 4.815 4.740 -0.000 0.000 0.266 280 N C 0.630 176.152 175.510 0.021 0.000 1.238 280 N CA 0.502 53.561 53.050 0.015 0.000 0.972 280 N CB 1.483 39.979 38.487 0.016 0.000 1.210 280 N HN 0.675 nan 8.380 nan 0.000 0.547 281 A N 1.803 124.635 122.820 0.021 0.000 1.877 281 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 281 A C 2.187 179.793 177.584 0.035 0.000 1.186 281 A CA 2.278 54.331 52.037 0.026 0.000 0.620 281 A CB -1.293 17.721 19.000 0.023 0.000 0.822 281 A HN 0.803 nan 8.150 nan 0.000 0.443 282 A N -0.328 122.513 122.820 0.035 0.000 1.849 282 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 282 A C 2.243 179.861 177.584 0.055 0.000 1.202 282 A CA 2.383 54.445 52.037 0.042 0.000 0.629 282 A CB -1.364 17.657 19.000 0.034 0.000 0.834 282 A HN 0.583 nan 8.150 nan 0.000 0.447 283 V N -0.098 119.846 119.914 0.052 0.000 2.250 283 V HA -0.352 3.768 4.120 -0.000 0.000 0.250 283 V C 2.542 178.673 176.094 0.063 0.000 1.060 283 V CA 2.687 65.025 62.300 0.063 0.000 1.030 283 V CB -1.001 30.851 31.823 0.049 0.000 0.643 283 V HN 0.760 nan 8.190 nan 0.000 0.445 284 E N -0.272 119.955 120.200 0.046 0.000 2.085 284 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 284 E C 2.067 178.694 176.600 0.046 0.000 0.994 284 E CA 1.489 57.910 56.400 0.035 0.000 0.801 284 E CB -0.218 29.497 29.700 0.025 0.000 0.743 284 E HN 0.465 nan 8.360 nan 0.000 0.453 285 L N 0.171 121.434 121.223 0.068 0.000 2.017 285 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 285 L C 2.224 179.211 176.870 0.194 0.000 1.073 285 L CA 2.030 56.937 54.840 0.110 0.000 0.745 285 L CB -0.597 41.525 42.059 0.106 0.000 0.894 285 L HN 0.133 nan 8.230 nan 0.000 0.432 286 T N -0.816 113.835 114.554 0.161 0.000 2.904 286 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 286 T C 1.939 176.732 174.700 0.155 0.000 1.059 286 T CA 1.162 63.380 62.100 0.198 0.000 1.137 286 T CB -0.219 68.731 68.868 0.137 0.000 0.879 286 T HN 0.332 nan 8.240 nan 0.000 0.467 287 R N 0.978 121.518 120.500 0.067 0.000 2.105 287 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 287 R C 2.596 178.844 176.300 -0.087 0.000 1.135 287 R CA 1.331 57.410 56.100 -0.036 0.000 0.967 287 R CB -0.291 29.983 30.300 -0.043 0.000 0.861 287 R HN 0.308 nan 8.270 nan 0.000 0.442 288 R N 0.531 120.992 120.500 -0.065 0.000 2.193 288 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 288 R C 0.640 176.752 176.300 -0.314 0.000 1.110 288 R CA 1.562 57.546 56.100 -0.193 0.000 0.988 288 R CB -0.026 30.128 30.300 -0.243 0.000 0.871 288 R HN 0.399 nan 8.270 nan 0.000 0.458 289 H N -0.989 118.056 119.070 -0.041 0.000 2.549 289 H HA 0.207 4.763 4.556 -0.000 0.000 0.279 289 H C 1.193 176.484 175.328 -0.060 0.000 1.018 289 H CA 0.052 56.085 56.048 -0.025 0.000 1.175 289 H CB 0.409 30.183 29.762 0.021 0.000 1.485 289 H HN 0.165 nan 8.280 nan 0.000 0.543 290 I N -0.121 120.394 120.570 -0.092 0.000 2.439 290 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 290 I C 1.872 177.808 176.117 -0.301 0.000 1.139 290 I CA 0.602 61.752 61.300 -0.250 0.000 1.438 290 I CB -0.420 37.246 38.000 -0.555 0.000 1.085 290 I HN 0.474 nan 8.210 nan 0.000 0.427 291 G N 1.839 110.433 108.800 -0.344 0.000 2.578 291 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.313 291 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.313 291 G C 0.799 175.343 174.900 -0.593 0.000 1.324 291 G CA 0.625 45.497 45.100 -0.381 0.000 0.955 291 G HN 0.417 nan 8.290 nan 0.000 0.541 292 R N 1.833 122.193 120.500 -0.233 0.000 2.417 292 R HA 0.164 4.504 4.340 -0.000 0.000 0.220 292 R C 2.080 178.293 176.300 -0.145 0.000 1.128 292 R CA 1.201 57.234 56.100 -0.112 0.000 1.048 292 R CB -0.938 29.411 30.300 0.081 0.000 0.835 292 R HN 1.894 nan 8.270 nan 0.000 0.483 293 G N 0.750 109.438 108.800 -0.187 0.000 2.611 293 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.301 293 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.301 293 G C -0.223 174.772 174.900 0.158 0.000 1.233 293 G CA 0.078 45.141 45.100 -0.062 0.000 0.993 293 G HN 0.306 nan 8.290 nan 0.000 0.553 294 V N 1.229 121.287 119.914 0.241 0.000 2.769 294 V HA 0.819 4.939 4.120 -0.000 0.000 0.312 294 V C 0.266 176.449 176.094 0.148 0.000 1.061 294 V CA -0.094 62.325 62.300 0.199 0.000 0.931 294 V CB 1.762 33.708 31.823 0.205 0.000 1.010 294 V HN 1.070 nan 8.190 nan 0.000 0.433 295 R N 5.727 126.316 120.500 0.148 0.000 2.343 295 R HA 0.625 4.965 4.340 -0.000 0.000 0.320 295 R C -1.620 174.825 176.300 0.243 0.000 0.956 295 R CA -0.612 55.589 56.100 0.167 0.000 0.836 295 R CB 1.188 31.570 30.300 0.136 0.000 1.151 295 R HN 0.803 nan 8.270 nan 0.000 0.450 296 L N 5.021 126.416 121.223 0.287 0.000 2.334 296 L HA 0.575 4.915 4.340 -0.000 0.000 0.275 296 L C -0.872 176.303 176.870 0.508 0.000 1.036 296 L CA -1.159 53.906 54.840 0.376 0.000 0.807 296 L CB 1.351 43.638 42.059 0.380 0.000 1.231 296 L HN 0.662 nan 8.230 nan 0.000 0.438 297 Y N 1.573 122.046 120.300 0.288 0.000 2.474 297 Y HA 0.291 4.841 4.550 -0.000 0.000 0.326 297 Y C -1.808 174.183 175.900 0.152 0.000 1.160 297 Y CA -1.176 57.044 58.100 0.200 0.000 1.056 297 Y CB 0.758 39.321 38.460 0.172 0.000 1.330 297 Y HN 0.441 nan 8.280 nan 0.000 0.447 298 Y N 7.324 127.526 120.300 -0.163 0.000 2.724 298 Y HA 0.409 4.959 4.550 -0.000 0.000 0.332 298 Y C -0.512 175.306 175.900 -0.137 0.000 1.276 298 Y CA -1.679 56.186 58.100 -0.392 0.000 1.597 298 Y CB -0.261 37.623 38.460 -0.960 0.000 1.584 298 Y HN 0.595 nan 8.280 nan 0.000 0.478 299 I N 3.487 124.110 120.570 0.088 0.000 2.379 299 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 299 I C 1.210 177.392 176.117 0.108 0.000 1.063 299 I CA 0.664 62.025 61.300 0.101 0.000 1.351 299 I CB 0.242 38.270 38.000 0.047 0.000 1.410 299 I HN 0.761 nan 8.210 nan 0.000 0.505 300 G N 6.289 115.088 108.800 -0.001 0.000 2.614 300 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.303 300 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.303 300 G C 0.712 175.636 174.900 0.041 0.000 1.270 300 G CA 0.154 45.250 45.100 -0.007 0.000 0.988 300 G HN 1.011 nan 8.290 nan 0.000 0.551 301 G N 0.460 109.348 108.800 0.147 0.000 3.782 301 G HA2 0.533 4.493 3.960 -0.000 0.000 0.288 301 G HA3 0.533 4.493 3.960 -0.000 0.000 0.288 301 G C 0.095 175.165 174.900 0.282 0.000 1.300 301 G CA 0.709 45.991 45.100 0.304 0.000 1.261 301 G HN 0.674 nan 8.290 nan 0.000 0.591 302 E N -0.479 119.870 120.200 0.248 0.000 2.331 302 E HA 0.418 4.768 4.350 -0.000 0.000 0.275 302 E C -1.367 175.166 176.600 -0.111 0.000 0.895 302 E CA -0.744 55.656 56.400 0.001 0.000 0.753 302 E CB 3.050 32.660 29.700 -0.150 0.000 1.216 302 E HN -0.025 nan 8.360 nan 0.000 0.434 303 V N 2.884 122.628 119.914 -0.283 0.000 2.513 303 V HA 0.511 4.631 4.120 -0.000 0.000 0.299 303 V C -0.903 174.932 176.094 -0.432 0.000 1.035 303 V CA -0.596 61.565 62.300 -0.232 0.000 0.889 303 V CB 0.628 32.415 31.823 -0.060 0.000 0.988 303 V HN 0.497 nan 8.190 nan 0.000 0.440 304 F N 1.998 121.886 119.950 -0.104 0.000 2.546 304 F HA 0.817 5.343 4.527 -0.000 0.000 0.320 304 F C 0.302 176.151 175.800 0.080 0.000 1.076 304 F CA -0.776 57.195 58.000 -0.048 0.000 0.928 304 F CB 2.088 40.994 39.000 -0.156 0.000 1.189 304 F HN 0.524 nan 8.300 nan 0.000 0.465 305 A N 2.061 125.034 122.820 0.254 0.000 2.311 305 A HA 0.579 4.899 4.320 -0.000 0.000 0.306 305 A C -0.932 176.755 177.584 0.172 0.000 1.189 305 A CA -0.538 51.614 52.037 0.192 0.000 0.791 305 A CB 0.846 19.909 19.000 0.106 0.000 1.172 305 A HN 0.786 nan 8.150 nan 0.000 0.481 306 E N 2.162 122.469 120.200 0.177 0.000 2.129 306 E HA 0.327 4.677 4.350 -0.000 0.000 0.268 306 E C -0.822 175.834 176.600 0.094 0.000 0.900 306 E CA -0.534 55.944 56.400 0.130 0.000 0.755 306 E CB 1.113 30.897 29.700 0.141 0.000 1.117 306 E HN 0.700 nan 8.360 nan 0.000 0.410 307 C N 7.119 126.454 119.300 0.058 0.000 2.492 307 C HA 0.172 4.632 4.460 -0.000 0.000 0.362 307 C C 1.252 176.274 174.990 0.053 0.000 1.207 307 C CA -0.484 58.563 59.018 0.048 0.000 1.626 307 C CB -1.498 26.243 27.740 0.003 0.000 2.239 307 C HN 0.878 nan 8.230 nan 0.000 0.547 308 L N 4.787 126.050 121.223 0.067 0.000 2.209 308 L HA 0.115 4.455 4.340 -0.000 0.000 0.207 308 L C 2.009 178.909 176.870 0.051 0.000 1.094 308 L CA 1.246 56.120 54.840 0.056 0.000 0.790 308 L CB -0.873 41.219 42.059 0.056 0.000 0.932 308 L HN 0.775 nan 8.230 nan 0.000 0.447 309 S N -0.305 115.429 115.700 0.057 0.000 2.563 309 S HA -0.117 4.353 4.470 -0.000 0.000 0.269 309 S C 0.911 175.545 174.600 0.057 0.000 1.364 309 S CA -0.076 58.155 58.200 0.052 0.000 1.010 309 S CB 0.237 63.494 63.200 0.095 0.000 0.877 309 S HN 0.313 nan 8.310 nan 0.000 0.549 310 D N 1.037 121.476 120.400 0.065 0.000 2.339 310 D HA 0.209 4.849 4.640 -0.000 0.000 0.217 310 D C -0.057 176.285 176.300 0.069 0.000 1.050 310 D CA 0.334 54.373 54.000 0.065 0.000 0.856 310 D CB 0.301 41.146 40.800 0.074 0.000 0.922 310 D HN 0.277 nan 8.370 nan 0.000 0.518 311 S N -0.046 115.702 115.700 0.080 0.000 2.607 311 S HA 0.688 5.157 4.470 -0.000 0.000 0.303 311 S C 0.090 174.712 174.600 0.036 0.000 1.086 311 S CA -0.848 57.395 58.200 0.072 0.000 0.995 311 S CB 2.466 65.730 63.200 0.107 0.000 1.084 311 S HN 0.172 nan 8.310 nan 0.000 0.507 312 A N 1.472 124.279 122.820 -0.022 0.000 2.327 312 A HA 0.704 5.024 4.320 -0.000 0.000 0.255 312 A C -0.022 177.413 177.584 -0.247 0.000 1.099 312 A CA -0.435 51.483 52.037 -0.198 0.000 0.801 312 A CB -0.272 18.498 19.000 -0.383 0.000 1.062 312 A HN 0.905 nan 8.150 nan 0.000 0.496 313 I N -2.688 117.603 120.570 -0.465 0.000 2.534 313 I HA 0.680 4.850 4.170 -0.000 0.000 0.288 313 I C -1.629 174.152 176.117 -0.559 0.000 1.077 313 I CA -0.690 60.393 61.300 -0.361 0.000 1.051 313 I CB 1.742 39.592 38.000 -0.250 0.000 1.234 313 I HN 0.356 nan 8.210 nan 0.000 0.425 314 F N 5.204 125.120 119.950 -0.056 0.000 2.404 314 F HA 0.687 5.214 4.527 -0.000 0.000 0.339 314 F C 0.146 175.948 175.800 0.003 0.000 1.105 314 F CA -0.913 57.055 58.000 -0.053 0.000 1.087 314 F CB 1.854 40.798 39.000 -0.094 0.000 1.143 314 F HN 0.172 nan 8.300 nan 0.000 0.491 315 V N 2.655 122.605 119.914 0.061 0.000 2.540 315 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 315 V C -0.584 175.531 176.094 0.035 0.000 1.035 315 V CA -0.894 61.449 62.300 0.072 0.000 0.873 315 V CB 1.645 33.477 31.823 0.015 0.000 0.992 315 V HN 0.780 nan 8.190 nan 0.000 0.428 316 Q N 2.809 122.693 119.800 0.141 0.000 2.508 316 Q HA 0.449 4.789 4.340 -0.000 0.000 0.247 316 Q C -0.741 175.338 176.000 0.133 0.000 1.047 316 Q CA -0.092 55.781 55.803 0.116 0.000 0.783 316 Q CB 1.339 30.238 28.738 0.268 0.000 1.172 316 Q HN 0.779 nan 8.270 nan 0.000 0.515 317 S N 4.402 120.157 115.700 0.093 0.000 2.520 317 S HA 0.414 4.884 4.470 -0.000 0.000 0.324 317 S C -2.119 172.544 174.600 0.104 0.000 1.069 317 S CA -1.770 56.495 58.200 0.110 0.000 1.121 317 S CB 1.155 64.410 63.200 0.093 0.000 0.971 317 S HN 0.523 nan 8.310 nan 0.000 0.463 318 P HA -0.096 nan 4.420 nan 0.000 0.219 318 P C 1.351 178.703 177.300 0.087 0.000 1.146 318 P CA 0.687 63.846 63.100 0.099 0.000 0.808 318 P CB 0.135 31.897 31.700 0.103 0.000 0.779 319 N N -1.027 117.742 118.700 0.115 0.000 2.300 319 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 319 N C 1.648 177.137 175.510 -0.035 0.000 1.016 319 N CA 0.778 53.841 53.050 0.022 0.000 0.876 319 N CB -0.577 37.887 38.487 -0.037 0.000 0.979 319 N HN 0.114 nan 8.380 nan 0.000 0.432 320 C N 1.134 120.435 119.300 0.000 0.000 2.486 320 C HA 0.132 4.591 4.460 -0.000 0.000 0.279 320 C C 2.402 177.371 174.990 -0.036 0.000 1.302 320 C CA 0.436 59.422 59.018 -0.053 0.000 1.720 320 C CB -1.259 26.446 27.740 -0.060 0.000 2.030 320 C HN 0.412 nan 8.230 nan 0.000 0.490 321 N N 0.662 119.392 118.700 0.049 0.000 2.058 321 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 321 N C 1.783 177.395 175.510 0.171 0.000 1.037 321 N CA 1.442 54.615 53.050 0.205 0.000 0.848 321 N CB -0.914 37.695 38.487 0.205 0.000 1.021 321 N HN 0.723 nan 8.380 nan 0.000 0.422 322 Q N 0.889 120.718 119.800 0.048 0.000 2.443 322 Q HA -0.082 4.258 4.340 -0.000 0.000 0.213 322 Q C 1.924 177.898 176.000 -0.043 0.000 0.982 322 Q CA 0.879 56.666 55.803 -0.026 0.000 0.894 322 Q CB 0.119 28.841 28.738 -0.026 0.000 0.947 322 Q HN 0.259 nan 8.270 nan 0.000 0.480 323 R N -0.345 120.154 120.500 -0.002 0.000 2.200 323 R HA -0.113 4.227 4.340 -0.000 0.000 0.208 323 R C 0.891 177.216 176.300 0.041 0.000 1.033 323 R CA 0.986 57.078 56.100 -0.014 0.000 1.000 323 R CB 0.205 30.479 30.300 -0.042 0.000 0.906 323 R HN 0.451 nan 8.270 nan 0.000 0.462 324 Y N -2.153 118.054 120.300 -0.155 0.000 2.641 324 Y HA 0.440 4.990 4.550 -0.000 0.000 0.248 324 Y C 0.726 176.397 175.900 -0.382 0.000 1.170 324 Y CA -0.742 57.252 58.100 -0.177 0.000 1.201 324 Y CB 0.116 38.525 38.460 -0.085 0.000 1.232 324 Y HN 0.161 nan 8.280 nan 0.000 0.537 325 G N 0.174 108.741 108.800 -0.389 0.000 2.347 325 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.247 325 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.247 325 G C 0.042 174.212 174.900 -1.217 0.000 1.037 325 G CA 0.116 44.681 45.100 -0.893 0.000 0.622 325 G HN 0.430 nan 8.290 nan 0.000 0.521 326 W N 1.791 122.960 121.300 -0.217 0.000 2.304 326 W HA 0.565 5.225 4.660 -0.000 0.000 0.313 326 W C 1.230 177.795 176.519 0.077 0.000 1.323 326 W CA -0.563 56.721 57.345 -0.101 0.000 1.223 326 W CB 0.159 29.472 29.460 -0.246 0.000 1.237 326 W HN 0.253 nan 8.180 nan 0.000 0.535 327 H N 5.455 124.810 119.070 0.475 0.000 1.528 327 H HA -0.203 4.353 4.556 -0.000 0.000 0.328 327 H C -1.354 174.069 175.328 0.158 0.000 0.728 327 H CA 0.068 56.271 56.048 0.258 0.000 1.137 327 H CB -0.172 29.722 29.762 0.220 0.000 1.410 327 H HN 0.293 nan 8.280 nan 0.000 0.300 328 P HA -0.377 nan 4.420 nan 0.000 0.233 328 P C 0.965 178.301 177.300 0.060 0.000 1.027 328 P CA 2.754 65.873 63.100 0.032 0.000 1.002 328 P CB -0.172 31.496 31.700 -0.052 0.000 0.665 329 A N -2.616 120.232 122.820 0.045 0.000 2.239 329 A HA 0.020 4.340 4.320 -0.000 0.000 0.209 329 A C 0.752 178.369 177.584 0.056 0.000 1.171 329 A CA 0.910 52.987 52.037 0.066 0.000 0.768 329 A CB -1.065 17.974 19.000 0.066 0.000 0.790 329 A HN 0.227 nan 8.150 nan 0.000 0.478 330 T N 1.555 116.172 114.554 0.106 0.000 2.829 330 T HA 0.327 4.677 4.350 -0.000 0.000 0.293 330 T C 0.265 174.960 174.700 -0.007 0.000 0.970 330 T CA 0.473 62.634 62.100 0.102 0.000 1.168 330 T CB 0.411 69.447 68.868 0.280 0.000 0.911 330 T HN 0.555 nan 8.240 nan 0.000 0.535 331 V N 1.905 121.721 119.914 -0.164 0.000 2.432 331 V HA 0.560 4.680 4.120 -0.000 0.000 0.275 331 V C 0.236 176.290 176.094 -0.067 0.000 1.043 331 V CA -1.196 60.916 62.300 -0.315 0.000 0.925 331 V CB 0.773 32.093 31.823 -0.838 0.000 0.985 331 V HN 0.994 nan 8.190 nan 0.000 0.466 332 C N 6.724 126.004 119.300 -0.034 0.000 2.271 332 C HA 0.507 4.967 4.460 -0.000 0.000 0.323 332 C C 0.301 175.277 174.990 -0.025 0.000 1.245 332 C CA -0.877 58.143 59.018 0.004 0.000 1.548 332 C CB 0.168 27.871 27.740 -0.062 0.000 2.214 332 C HN 1.175 nan 8.230 nan 0.000 0.477 333 K N 5.809 126.212 120.400 0.006 0.000 2.401 333 K HA 0.294 4.614 4.320 -0.000 0.000 0.278 333 K C -0.467 176.003 176.600 -0.216 0.000 1.018 333 K CA 0.116 56.271 56.287 -0.219 0.000 0.981 333 K CB 0.357 32.808 32.500 -0.082 0.000 0.933 333 K HN 0.712 nan 8.250 nan 0.000 0.477 334 I N 6.947 127.325 120.570 -0.321 0.000 2.464 334 I HA 0.258 4.428 4.170 -0.000 0.000 0.277 334 I C -2.365 173.640 176.117 -0.187 0.000 1.040 334 I CA -2.852 58.337 61.300 -0.185 0.000 1.153 334 I CB 0.703 38.621 38.000 -0.136 0.000 1.274 334 I HN 0.454 nan 8.210 nan 0.000 0.469 335 P HA 0.178 nan 4.420 nan 0.000 0.269 335 P C -2.424 174.849 177.300 -0.045 0.000 1.215 335 P CA -1.014 62.036 63.100 -0.084 0.000 0.780 335 P CB -0.092 31.583 31.700 -0.041 0.000 0.898 336 P HA -0.050 nan 4.420 nan 0.000 0.261 336 P C 0.978 178.284 177.300 0.009 0.000 1.173 336 P CA 1.798 64.900 63.100 0.003 0.000 0.760 336 P CB -0.128 31.581 31.700 0.016 0.000 0.783 337 G N 1.011 109.821 108.800 0.018 0.000 2.179 337 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 337 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 337 G C 0.424 175.336 174.900 0.020 0.000 0.977 337 G CA 0.062 45.175 45.100 0.021 0.000 0.641 337 G HN 0.634 nan 8.290 nan 0.000 0.533 338 C N 0.098 119.407 119.300 0.015 0.000 2.534 338 C HA 0.879 5.339 4.460 -0.000 0.000 0.398 338 C C 0.467 175.478 174.990 0.036 0.000 1.609 338 C CA 0.228 59.257 59.018 0.017 0.000 1.916 338 C CB 0.960 28.700 27.740 -0.001 0.000 1.954 338 C HN 1.168 nan 8.230 nan 0.000 0.508 339 N N -0.700 118.029 118.700 0.049 0.000 2.846 339 N HA 0.520 5.260 4.740 -0.000 0.000 0.248 339 N C -1.678 173.898 175.510 0.110 0.000 1.097 339 N CA -0.590 52.515 53.050 0.092 0.000 1.013 339 N CB 0.593 39.153 38.487 0.122 0.000 1.686 339 N HN 0.620 nan 8.380 nan 0.000 0.520 340 L N 0.131 121.430 121.223 0.127 0.000 2.354 340 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 340 L C -0.707 176.235 176.870 0.119 0.000 1.008 340 L CA -0.617 54.281 54.840 0.095 0.000 0.819 340 L CB 2.006 44.066 42.059 0.002 0.000 1.339 340 L HN 0.738 nan 8.230 nan 0.000 0.420 341 K N 4.205 124.616 120.400 0.017 0.000 2.292 341 K HA 0.273 4.593 4.320 -0.000 0.000 0.290 341 K C 0.882 177.346 176.600 -0.226 0.000 1.083 341 K CA -0.114 55.979 56.287 -0.323 0.000 0.918 341 K CB 0.268 32.571 32.500 -0.328 0.000 1.089 341 K HN 0.764 nan 8.250 nan 0.000 0.473 342 I N 1.545 122.001 120.570 -0.190 0.000 3.603 342 I HA 0.273 4.443 4.170 -0.000 0.000 0.297 342 I C -0.228 175.928 176.117 0.066 0.000 1.269 342 I CA -0.079 61.194 61.300 -0.044 0.000 1.361 342 I CB 0.105 38.116 38.000 0.018 0.000 1.063 342 I HN 0.317 nan 8.210 nan 0.000 0.448 343 F N 1.618 121.439 119.950 -0.215 0.000 2.672 343 F HA 0.454 4.981 4.527 -0.000 0.000 0.311 343 F C -1.766 173.939 175.800 -0.158 0.000 1.113 343 F CA -0.872 57.043 58.000 -0.142 0.000 0.996 343 F CB 1.438 40.367 39.000 -0.118 0.000 1.286 343 F HN -0.067 nan 8.300 nan 0.000 0.441 344 N N 4.943 123.257 118.700 -0.644 0.000 2.410 344 N HA 0.233 4.973 4.740 -0.000 0.000 0.287 344 N C -0.422 174.871 175.510 -0.362 0.000 1.044 344 N CA -0.379 52.466 53.050 -0.342 0.000 0.881 344 N CB 1.433 39.777 38.487 -0.238 0.000 1.405 344 N HN 0.731 nan 8.380 nan 0.000 0.490 345 N N 2.512 121.236 118.700 0.041 0.000 2.006 345 N HA -0.187 4.553 4.740 -0.000 0.000 0.196 345 N C 1.057 176.699 175.510 0.220 0.000 1.057 345 N CA 1.844 55.081 53.050 0.313 0.000 0.853 345 N CB -0.146 38.629 38.487 0.479 0.000 1.051 345 N HN 0.620 nan 8.380 nan 0.000 0.423 346 Q N 1.271 121.132 119.800 0.101 0.000 2.156 346 Q HA -0.168 4.172 4.340 -0.000 0.000 0.211 346 Q C 1.946 177.953 176.000 0.011 0.000 0.995 346 Q CA 1.451 57.272 55.803 0.030 0.000 0.877 346 Q CB -0.388 28.349 28.738 -0.001 0.000 0.920 346 Q HN 0.493 nan 8.270 nan 0.000 0.416 347 E N -0.724 119.463 120.200 -0.023 0.000 2.012 347 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 347 E C 1.631 178.215 176.600 -0.028 0.000 1.007 347 E CA 1.219 57.583 56.400 -0.059 0.000 0.816 347 E CB -0.280 29.346 29.700 -0.123 0.000 0.762 347 E HN 0.349 nan 8.360 nan 0.000 0.451 348 F N 1.247 121.116 119.950 -0.135 0.000 2.025 348 F HA -0.312 4.215 4.527 -0.000 0.000 0.297 348 F C 2.167 178.009 175.800 0.070 0.000 1.132 348 F CA 1.948 59.937 58.000 -0.019 0.000 1.191 348 F CB -0.730 38.323 39.000 0.088 0.000 0.963 348 F HN 0.036 nan 8.300 nan 0.000 0.481 349 A N 0.433 123.376 122.820 0.205 0.000 1.940 349 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 349 A C 2.363 179.869 177.584 -0.130 0.000 1.190 349 A CA 2.523 54.576 52.037 0.028 0.000 0.647 349 A CB -1.753 17.234 19.000 -0.022 0.000 0.821 349 A HN 0.662 nan 8.150 nan 0.000 0.457 350 A N -1.249 121.507 122.820 -0.108 0.000 2.014 350 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 350 A C 2.029 179.527 177.584 -0.143 0.000 1.163 350 A CA 1.502 53.474 52.037 -0.109 0.000 0.652 350 A CB -0.392 18.561 19.000 -0.079 0.000 0.808 350 A HN 0.792 nan 8.150 nan 0.000 0.449 351 L N -0.993 120.105 121.223 -0.208 0.000 2.313 351 L HA 0.093 4.433 4.340 -0.000 0.000 0.214 351 L C 1.921 178.627 176.870 -0.272 0.000 1.119 351 L CA 1.320 56.029 54.840 -0.220 0.000 0.809 351 L CB -0.367 41.554 42.059 -0.230 0.000 0.933 351 L HN 0.307 nan 8.230 nan 0.000 0.449 352 L N -0.304 120.689 121.223 -0.382 0.000 2.179 352 L HA 0.192 4.532 4.340 -0.000 0.000 0.208 352 L C 2.370 179.149 176.870 -0.152 0.000 1.096 352 L CA 1.754 56.403 54.840 -0.318 0.000 0.779 352 L CB -1.015 40.819 42.059 -0.375 0.000 0.922 352 L HN 0.201 nan 8.230 nan 0.000 0.443 353 A N 0.175 122.917 122.820 -0.130 0.000 1.841 353 A HA -0.249 4.071 4.320 -0.000 0.000 0.214 353 A C 2.129 179.674 177.584 -0.065 0.000 1.195 353 A CA 1.675 53.664 52.037 -0.079 0.000 0.611 353 A CB -0.884 18.072 19.000 -0.074 0.000 0.835 353 A HN 0.713 nan 8.150 nan 0.000 0.443 354 Q N -0.610 119.147 119.800 -0.072 0.000 2.439 354 Q HA -0.045 4.295 4.340 -0.000 0.000 0.211 354 Q C 1.643 177.614 176.000 -0.049 0.000 0.978 354 Q CA 1.553 57.324 55.803 -0.054 0.000 0.897 354 Q CB -0.359 28.346 28.738 -0.055 0.000 0.956 354 Q HN 0.447 nan 8.270 nan 0.000 0.483 355 S N 1.117 116.779 115.700 -0.063 0.000 2.436 355 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 355 S C 2.036 176.621 174.600 -0.026 0.000 1.014 355 S CA 0.861 59.031 58.200 -0.051 0.000 0.950 355 S CB -0.034 63.121 63.200 -0.075 0.000 0.784 355 S HN 0.528 nan 8.310 nan 0.000 0.504 356 V N 1.501 121.402 119.914 -0.021 0.000 2.469 356 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 356 V C 1.399 177.500 176.094 0.012 0.000 1.064 356 V CA 2.045 64.346 62.300 0.002 0.000 1.066 356 V CB -1.157 30.668 31.823 0.004 0.000 0.667 356 V HN 0.461 nan 8.190 nan 0.000 0.461 357 N N 0.151 118.852 118.700 0.002 0.000 2.331 357 N HA -0.121 4.619 4.740 -0.000 0.000 0.180 357 N C 1.798 177.317 175.510 0.014 0.000 1.019 357 N CA 1.119 54.173 53.050 0.007 0.000 0.881 357 N CB -0.156 38.330 38.487 -0.001 0.000 0.972 357 N HN 0.553 nan 8.380 nan 0.000 0.435 358 Q N 0.299 120.106 119.800 0.012 0.000 2.311 358 Q HA 0.144 4.484 4.340 -0.000 0.000 0.203 358 Q C 1.132 177.157 176.000 0.041 0.000 0.954 358 Q CA 0.548 56.363 55.803 0.020 0.000 0.885 358 Q CB 0.224 28.968 28.738 0.010 0.000 0.963 358 Q HN 0.346 nan 8.270 nan 0.000 0.471 359 G N -0.016 108.815 108.800 0.052 0.000 2.479 359 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 359 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 359 G C -0.016 174.961 174.900 0.127 0.000 1.295 359 G CA -0.317 44.841 45.100 0.096 0.000 0.922 359 G HN 0.116 nan 8.290 nan 0.000 0.582 360 F N 1.011 120.982 119.950 0.035 0.000 2.039 360 F HA -0.227 4.300 4.527 -0.000 0.000 0.296 360 F C 2.623 178.474 175.800 0.085 0.000 1.119 360 F CA 3.289 61.319 58.000 0.050 0.000 1.211 360 F CB -0.132 38.880 39.000 0.021 0.000 0.956 360 F HN 0.837 nan 8.300 nan 0.000 0.496 361 E N 0.692 121.005 120.200 0.189 0.000 2.114 361 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 361 E C 2.033 178.631 176.600 -0.003 0.000 1.008 361 E CA 1.864 58.320 56.400 0.093 0.000 0.810 361 E CB -0.769 29.039 29.700 0.180 0.000 0.739 361 E HN 0.487 nan 8.360 nan 0.000 0.456 362 A N -0.294 122.528 122.820 0.003 0.000 1.972 362 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 362 A C 2.415 179.965 177.584 -0.056 0.000 1.169 362 A CA 1.618 53.646 52.037 -0.014 0.000 0.635 362 A CB -0.351 18.647 19.000 -0.003 0.000 0.810 362 A HN 0.215 nan 8.150 nan 0.000 0.446 363 V N -2.054 117.800 119.914 -0.099 0.000 2.599 363 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 363 V C 2.209 178.216 176.094 -0.144 0.000 1.046 363 V CA 1.374 63.608 62.300 -0.110 0.000 1.065 363 V CB -1.103 30.663 31.823 -0.096 0.000 0.703 363 V HN 0.687 nan 8.190 nan 0.000 0.464 364 Y N 1.577 121.617 120.300 -0.433 0.000 2.151 364 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 364 Y C 2.623 178.422 175.900 -0.168 0.000 1.166 364 Y CA 1.992 59.850 58.100 -0.403 0.000 1.163 364 Y CB -0.037 38.052 38.460 -0.619 0.000 0.974 364 Y HN 0.298 nan 8.280 nan 0.000 0.511 365 Q N 0.083 119.789 119.800 -0.158 0.000 2.500 365 Q HA -0.107 4.233 4.340 -0.000 0.000 0.213 365 Q C 1.888 177.818 176.000 -0.117 0.000 0.974 365 Q CA 0.788 56.498 55.803 -0.155 0.000 0.918 365 Q CB -0.104 28.610 28.738 -0.041 0.000 0.980 365 Q HN 0.572 nan 8.270 nan 0.000 0.505 366 L N 0.762 121.934 121.223 -0.085 0.000 2.465 366 L HA -0.104 4.236 4.340 -0.000 0.000 0.224 366 L C 2.505 179.418 176.870 0.072 0.000 1.145 366 L CA 1.118 55.974 54.840 0.027 0.000 0.834 366 L CB -0.706 41.379 42.059 0.043 0.000 0.944 366 L HN 0.379 nan 8.230 nan 0.000 0.451 367 T N -2.975 111.528 114.554 -0.085 0.000 2.881 367 T HA -0.239 4.111 4.350 -0.000 0.000 0.270 367 T C 1.970 176.612 174.700 -0.096 0.000 1.068 367 T CA 0.869 62.893 62.100 -0.126 0.000 1.131 367 T CB -0.225 68.487 68.868 -0.261 0.000 0.871 367 T HN 0.276 nan 8.240 nan 0.000 0.479 368 R N -0.152 120.310 120.500 -0.063 0.000 2.120 368 R HA 0.104 4.444 4.340 -0.000 0.000 0.234 368 R C 2.306 178.637 176.300 0.050 0.000 1.123 368 R CA 1.269 57.358 56.100 -0.018 0.000 0.975 368 R CB -0.274 30.021 30.300 -0.008 0.000 0.866 368 R HN 0.350 nan 8.270 nan 0.000 0.446 369 M N -0.715 118.963 119.600 0.130 0.000 2.557 369 M HA -0.093 4.387 4.480 -0.000 0.000 0.259 369 M C 1.429 177.872 176.300 0.238 0.000 1.086 369 M CA 0.903 56.368 55.300 0.275 0.000 1.096 369 M CB -0.344 32.545 32.600 0.482 0.000 1.424 369 M HN 0.200 nan 8.290 nan 0.000 0.488 370 C N 0.182 119.482 119.300 0.001 0.000 2.693 370 C HA 0.208 4.668 4.460 -0.000 0.000 0.286 370 C C 1.046 175.879 174.990 -0.262 0.000 1.277 370 C CA -0.203 58.649 59.018 -0.277 0.000 1.705 370 C CB -0.938 26.602 27.740 -0.332 0.000 1.879 370 C HN 0.321 nan 8.230 nan 0.000 0.607 371 T N 1.188 115.681 114.554 -0.103 0.000 2.887 371 T HA 0.708 5.058 4.350 -0.000 0.000 0.288 371 T C -0.631 174.094 174.700 0.042 0.000 1.021 371 T CA -0.080 62.013 62.100 -0.011 0.000 1.000 371 T CB 1.730 70.619 68.868 0.036 0.000 1.034 371 T HN 0.070 nan 8.240 nan 0.000 0.467 372 I N 2.119 122.731 120.570 0.071 0.000 2.569 372 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 372 I C -0.311 175.898 176.117 0.153 0.000 1.088 372 I CA -0.884 60.477 61.300 0.101 0.000 1.047 372 I CB 2.287 40.322 38.000 0.059 0.000 1.237 372 I HN 0.301 nan 8.210 nan 0.000 0.421 373 R N 6.301 126.922 120.500 0.203 0.000 2.589 373 R HA 0.832 5.172 4.340 -0.000 0.000 0.293 373 R C -1.127 175.354 176.300 0.301 0.000 0.963 373 R CA -0.790 55.470 56.100 0.266 0.000 0.905 373 R CB 2.340 32.755 30.300 0.192 0.000 1.144 373 R HN 0.528 nan 8.270 nan 0.000 0.459 374 M N 0.885 120.645 119.600 0.267 0.000 2.326 374 M HA 0.277 4.757 4.480 -0.000 0.000 0.292 374 M C -0.794 175.578 176.300 0.120 0.000 1.081 374 M CA -0.569 54.827 55.300 0.161 0.000 0.919 374 M CB 2.623 35.184 32.600 -0.064 0.000 1.634 374 M HN 0.472 nan 8.290 nan 0.000 0.451 375 S N 1.678 117.499 115.700 0.203 0.000 2.549 375 S HA 0.821 5.291 4.470 -0.000 0.000 0.297 375 S C -1.413 173.213 174.600 0.043 0.000 1.115 375 S CA -0.484 57.849 58.200 0.221 0.000 1.059 375 S CB 0.783 64.206 63.200 0.372 0.000 1.046 375 S HN 0.453 nan 8.310 nan 0.000 0.506 376 F N 3.634 123.747 119.950 0.272 0.000 2.469 376 F HA 0.499 5.026 4.527 -0.000 0.000 0.332 376 F C 1.163 177.083 175.800 0.200 0.000 1.103 376 F CA -0.349 57.765 58.000 0.190 0.000 0.979 376 F CB 1.494 40.553 39.000 0.099 0.000 1.137 376 F HN 0.465 nan 8.300 nan 0.000 0.463 377 V N -0.871 119.262 119.914 0.365 0.000 0.516 377 V HA -0.374 3.746 4.120 -0.000 0.000 0.092 377 V C 0.466 176.729 176.094 0.282 0.000 2.243 377 V CA 1.492 63.951 62.300 0.266 0.000 3.573 377 V CB -1.338 30.591 31.823 0.177 0.000 0.862 377 V HN 0.699 nan 8.190 nan 0.000 0.902 378 K N 1.284 121.790 120.400 0.178 0.000 2.098 378 K HA 0.656 4.976 4.320 -0.000 0.000 0.258 378 K C 0.317 176.592 176.600 -0.542 0.000 0.973 378 K CA 0.594 56.825 56.287 -0.094 0.000 0.898 378 K CB 1.524 33.978 32.500 -0.077 0.000 1.057 378 K HN 0.594 nan 8.250 nan 0.000 0.447 379 G N 0.249 108.222 108.800 -1.378 0.000 2.753 379 G HA2 0.666 4.626 3.960 -0.000 0.000 0.285 379 G HA3 0.666 4.626 3.960 -0.000 0.000 0.285 379 G C -1.270 173.189 174.900 -0.736 0.000 1.344 379 G CA -0.612 43.144 45.100 -2.241 0.000 1.050 379 G HN 0.718 nan 8.290 nan 0.000 0.532 380 W N -2.566 118.344 121.300 -0.649 0.000 2.926 380 W HA 0.604 5.264 4.660 -0.000 0.000 0.361 380 W C 0.249 176.769 176.519 0.001 0.000 1.195 380 W CA -0.208 57.005 57.345 -0.219 0.000 1.177 380 W CB 0.236 29.542 29.460 -0.257 0.000 1.453 380 W HN 1.984 nan 8.180 nan 0.000 0.571 381 G N 0.536 109.365 108.800 0.049 0.000 2.545 381 G HA2 0.371 4.331 3.960 -0.000 0.000 0.216 381 G HA3 0.371 4.331 3.960 -0.000 0.000 0.216 381 G C -0.195 174.690 174.900 -0.025 0.000 1.314 381 G CA 0.109 45.160 45.100 -0.082 0.000 0.906 381 G HN 2.111 nan 8.290 nan 0.000 0.563 382 A N -0.459 122.317 122.820 -0.073 0.000 2.450 382 A HA 0.640 4.960 4.320 -0.000 0.000 0.255 382 A C 1.108 178.574 177.584 -0.198 0.000 1.096 382 A CA 1.712 53.689 52.037 -0.100 0.000 0.778 382 A CB 0.030 18.973 19.000 -0.096 0.000 1.031 382 A HN 1.769 nan 8.150 nan 0.000 0.494 383 E N -0.558 119.481 120.200 -0.268 0.000 4.211 383 E HA -0.155 4.195 4.350 -0.000 0.000 0.427 383 E C -1.312 174.853 176.600 -0.724 0.000 0.520 383 E CA 0.843 56.934 56.400 -0.515 0.000 1.485 383 E CB -1.013 28.268 29.700 -0.698 0.000 1.966 383 E HN 0.781 nan 8.360 nan 0.000 0.326 384 Y N -0.374 119.878 120.300 -0.079 0.000 2.524 384 Y HA 0.456 5.006 4.550 -0.000 0.000 0.347 384 Y C 0.718 176.586 175.900 -0.053 0.000 1.005 384 Y CA -0.922 57.130 58.100 -0.079 0.000 1.025 384 Y CB 1.051 39.427 38.460 -0.140 0.000 1.275 384 Y HN -0.204 nan 8.280 nan 0.000 0.460 385 R N 1.627 122.189 120.500 0.104 0.000 2.788 385 R HA 0.198 4.538 4.340 -0.000 0.000 0.264 385 R C -0.419 175.915 176.300 0.055 0.000 1.267 385 R CA -0.044 56.089 56.100 0.055 0.000 1.213 385 R CB -0.094 30.222 30.300 0.027 0.000 1.256 385 R HN 0.555 nan 8.270 nan 0.000 0.556 386 R N 1.024 121.575 120.500 0.085 0.000 2.272 386 R HA 0.149 4.489 4.340 -0.000 0.000 0.323 386 R C 0.615 176.995 176.300 0.134 0.000 1.002 386 R CA -0.346 55.794 56.100 0.067 0.000 0.900 386 R CB 1.253 31.580 30.300 0.045 0.000 1.151 386 R HN 0.011 nan 8.270 nan 0.000 0.507 387 Q N 0.197 120.056 119.800 0.097 0.000 2.331 387 Q HA 0.002 4.342 4.340 -0.000 0.000 0.203 387 Q C 0.697 176.831 176.000 0.225 0.000 0.944 387 Q CA 0.969 56.855 55.803 0.137 0.000 0.892 387 Q CB 0.675 29.453 28.738 0.068 0.000 0.983 387 Q HN 0.584 nan 8.270 nan 0.000 0.482 388 T N -2.953 111.641 114.554 0.065 0.000 2.908 388 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 388 T C 1.373 175.682 174.700 -0.652 0.000 1.034 388 T CA -0.468 61.544 62.100 -0.145 0.000 1.010 388 T CB 1.792 70.564 68.868 -0.159 0.000 1.068 388 T HN -0.141 nan 8.240 nan 0.000 0.481 389 V N -0.174 118.971 119.914 -1.281 0.000 2.392 389 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 389 V C 2.827 178.134 176.094 -1.311 0.000 1.059 389 V CA 2.105 63.232 62.300 -1.954 0.000 1.051 389 V CB -2.344 27.980 31.823 -2.498 0.000 0.658 389 V HN 1.115 nan 8.190 nan 0.000 0.455 390 T N -1.854 112.241 114.554 -0.764 0.000 2.996 390 T HA -0.136 4.213 4.350 -0.000 0.000 0.271 390 T C 1.755 176.356 174.700 -0.166 0.000 1.126 390 T CA 1.569 63.509 62.100 -0.266 0.000 1.103 390 T CB -0.529 68.264 68.868 -0.125 0.000 0.870 390 T HN 0.525 nan 8.240 nan 0.000 0.528 391 S N 1.390 116.934 115.700 -0.261 0.000 2.421 391 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 391 S C 1.371 175.907 174.600 -0.106 0.000 1.035 391 S CA 0.573 58.691 58.200 -0.137 0.000 0.953 391 S CB -0.348 62.785 63.200 -0.112 0.000 0.810 391 S HN 0.907 nan 8.310 nan 0.000 0.497 392 T N 1.537 115.975 114.554 -0.193 0.000 2.903 392 T HA 0.126 4.476 4.350 -0.000 0.000 0.314 392 T C -2.115 172.624 174.700 0.065 0.000 1.078 392 T CA -1.049 61.002 62.100 -0.081 0.000 1.114 392 T CB 0.379 69.160 68.868 -0.146 0.000 0.987 392 T HN -0.029 nan 8.240 nan 0.000 0.548 393 P HA 0.212 nan 4.420 nan 0.000 0.219 393 P C -0.194 177.223 177.300 0.195 0.000 1.154 393 P CA 0.120 63.296 63.100 0.127 0.000 0.826 393 P CB 0.254 32.014 31.700 0.102 0.000 0.795 394 C N 0.765 120.240 119.300 0.291 0.000 2.478 394 C HA 0.554 5.014 4.460 -0.000 0.000 0.334 394 C C -0.663 174.677 174.990 0.584 0.000 1.106 394 C CA -0.830 58.440 59.018 0.419 0.000 1.363 394 C CB 0.194 28.175 27.740 0.402 0.000 1.941 394 C HN 0.372 nan 8.230 nan 0.000 0.436 395 W N 2.114 123.573 121.300 0.265 0.000 3.040 395 W HA 0.894 5.554 4.660 -0.000 0.000 0.344 395 W C -1.866 174.843 176.519 0.317 0.000 1.201 395 W CA -1.743 55.719 57.345 0.196 0.000 1.119 395 W CB 1.006 30.404 29.460 -0.103 0.000 1.478 395 W HN 0.555 nan 8.180 nan 0.000 0.586 396 I N 1.073 121.893 120.570 0.418 0.000 2.722 396 I HA 0.292 4.462 4.170 -0.000 0.000 0.295 396 I C -1.062 175.218 176.117 0.271 0.000 1.161 396 I CA -0.519 60.936 61.300 0.258 0.000 1.032 396 I CB 2.613 40.806 38.000 0.322 0.000 1.244 396 I HN 0.597 nan 8.210 nan 0.000 0.421 397 E N 6.390 126.690 120.200 0.168 0.000 2.183 397 E HA 0.519 4.869 4.350 -0.000 0.000 0.271 397 E C -1.875 174.747 176.600 0.037 0.000 0.919 397 E CA -0.732 55.772 56.400 0.173 0.000 0.781 397 E CB 1.856 31.672 29.700 0.193 0.000 1.140 397 E HN 0.471 nan 8.360 nan 0.000 0.402 398 L N 3.922 125.175 121.223 0.051 0.000 2.322 398 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 398 L C -0.832 176.067 176.870 0.049 0.000 1.014 398 L CA -0.282 54.535 54.840 -0.039 0.000 0.815 398 L CB 1.619 43.646 42.059 -0.053 0.000 1.247 398 L HN 0.613 nan 8.230 nan 0.000 0.421 399 H N 4.726 123.678 119.070 -0.196 0.000 2.511 399 H HA 0.421 4.977 4.556 -0.000 0.000 0.328 399 H C -0.868 174.278 175.328 -0.303 0.000 1.044 399 H CA -0.918 55.000 56.048 -0.216 0.000 1.212 399 H CB 1.445 31.109 29.762 -0.163 0.000 1.428 399 H HN 0.352 nan 8.280 nan 0.000 0.483 400 L N 3.934 124.982 121.223 -0.292 0.000 2.295 400 L HA 0.065 4.405 4.340 -0.000 0.000 0.288 400 L C 1.034 177.695 176.870 -0.349 0.000 1.079 400 L CA -0.512 54.086 54.840 -0.403 0.000 0.830 400 L CB 0.482 42.103 42.059 -0.730 0.000 1.200 400 L HN 0.688 nan 8.230 nan 0.000 0.438 401 N N 3.035 121.603 118.700 -0.220 0.000 2.166 401 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 401 N C 1.776 177.103 175.510 -0.304 0.000 1.019 401 N CA 1.348 54.293 53.050 -0.175 0.000 0.856 401 N CB -0.034 38.432 38.487 -0.035 0.000 0.993 401 N HN 0.797 nan 8.380 nan 0.000 0.426 402 G N 2.066 110.640 108.800 -0.377 0.000 2.480 402 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 402 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 402 G C -0.725 173.272 174.900 -1.505 0.000 1.200 402 G CA 0.600 45.249 45.100 -0.751 0.000 0.782 402 G HN 0.329 nan 8.290 nan 0.000 0.554 403 P HA -0.032 nan 4.420 nan 0.000 0.216 403 P C 2.026 179.016 177.300 -0.517 0.000 1.150 403 P CA 0.702 63.171 63.100 -1.052 0.000 0.837 403 P CB -0.081 30.962 31.700 -1.096 0.000 0.786 404 L N -1.187 119.771 121.223 -0.441 0.000 2.141 404 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 404 L C 2.670 179.469 176.870 -0.118 0.000 1.094 404 L CA 1.402 56.114 54.840 -0.214 0.000 0.763 404 L CB -0.653 41.282 42.059 -0.206 0.000 0.908 404 L HN 0.022 nan 8.230 nan 0.000 0.437 405 Q N -0.641 119.034 119.800 -0.208 0.000 2.123 405 Q HA -0.183 4.157 4.340 -0.000 0.000 0.199 405 Q C 2.146 178.218 176.000 0.121 0.000 0.966 405 Q CA 1.434 57.200 55.803 -0.062 0.000 0.845 405 Q CB 0.016 28.701 28.738 -0.089 0.000 0.907 405 Q HN 0.455 nan 8.270 nan 0.000 0.439 406 W N 0.537 121.912 121.300 0.125 0.000 2.381 406 W HA -0.150 4.510 4.660 -0.000 0.000 0.301 406 W C 1.972 178.585 176.519 0.157 0.000 1.205 406 W CA 0.299 57.737 57.345 0.155 0.000 1.285 406 W CB -1.235 28.360 29.460 0.226 0.000 1.133 406 W HN 0.241 nan 8.180 nan 0.000 0.521 407 L N 0.692 122.148 121.223 0.388 0.000 2.042 407 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 407 L C 2.128 179.101 176.870 0.172 0.000 1.076 407 L CA 2.538 57.541 54.840 0.272 0.000 0.749 407 L CB -0.730 41.474 42.059 0.242 0.000 0.893 407 L HN -0.049 nan 8.230 nan 0.000 0.432 408 D N -0.427 120.057 120.400 0.141 0.000 2.123 408 D HA -0.244 4.396 4.640 -0.000 0.000 0.196 408 D C 2.129 178.506 176.300 0.129 0.000 0.992 408 D CA 1.513 55.582 54.000 0.116 0.000 0.833 408 D CB 0.150 41.004 40.800 0.090 0.000 0.954 408 D HN 0.244 nan 8.370 nan 0.000 0.455 409 K N -0.458 120.035 120.400 0.153 0.000 2.097 409 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 409 K C 2.097 178.770 176.600 0.122 0.000 1.050 409 K CA 0.830 57.200 56.287 0.139 0.000 0.938 409 K CB 0.063 32.661 32.500 0.162 0.000 0.718 409 K HN 0.065 nan 8.250 nan 0.000 0.442 410 V N 1.640 121.632 119.914 0.131 0.000 2.323 410 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 410 V C 2.186 178.342 176.094 0.104 0.000 1.041 410 V CA 1.381 63.743 62.300 0.103 0.000 1.025 410 V CB -0.341 31.537 31.823 0.092 0.000 0.656 410 V HN 0.298 nan 8.190 nan 0.000 0.451 411 L N 0.776 122.066 121.223 0.112 0.000 2.081 411 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 411 L C 2.564 179.534 176.870 0.167 0.000 1.080 411 L CA 2.237 57.156 54.840 0.132 0.000 0.754 411 L CB -0.776 41.361 42.059 0.131 0.000 0.893 411 L HN 0.598 nan 8.230 nan 0.000 0.433 412 T N -3.745 110.890 114.554 0.135 0.000 3.163 412 T HA -0.085 4.265 4.350 -0.000 0.000 0.260 412 T C 1.335 176.097 174.700 0.105 0.000 1.156 412 T CA 0.478 62.650 62.100 0.119 0.000 1.072 412 T CB 0.041 68.966 68.868 0.096 0.000 0.937 412 T HN 0.297 nan 8.240 nan 0.000 0.528 413 Q N -0.592 119.274 119.800 0.110 0.000 2.164 413 Q HA 0.380 4.720 4.340 -0.000 0.000 0.226 413 Q C 1.233 177.295 176.000 0.104 0.000 0.813 413 Q CA -0.040 55.818 55.803 0.091 0.000 0.978 413 Q CB 0.309 29.091 28.738 0.074 0.000 1.149 413 Q HN 0.420 nan 8.270 nan 0.000 0.489 414 M N 0.099 119.791 119.600 0.153 0.000 2.618 414 M HA 0.145 4.625 4.480 -0.000 0.000 0.240 414 M C 0.918 177.331 176.300 0.189 0.000 1.123 414 M CA 0.873 56.287 55.300 0.191 0.000 1.060 414 M CB -0.676 32.084 32.600 0.268 0.000 1.535 414 M HN 0.287 nan 8.290 nan 0.000 0.507 415 G N 0.780 109.654 108.800 0.123 0.000 2.554 415 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 415 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 415 G C -0.144 174.720 174.900 -0.062 0.000 1.172 415 G CA 0.167 45.290 45.100 0.037 0.000 0.950 415 G HN 0.711 nan 8.290 nan 0.000 0.557 416 S N -0.214 115.373 115.700 -0.187 0.000 2.671 416 S HA 0.820 5.290 4.470 -0.000 0.000 0.277 416 S C -3.176 171.101 174.600 -0.539 0.000 1.165 416 S CA -0.296 57.623 58.200 -0.469 0.000 0.822 416 S CB 1.768 64.795 63.200 -0.288 0.000 1.150 416 S HN 0.766 nan 8.310 nan 0.000 0.479 417 P HA 0.405 nan 4.420 nan 0.000 0.272 417 P C 0.238 177.426 177.300 -0.187 0.000 1.240 417 P CA -0.520 62.342 63.100 -0.396 0.000 0.791 417 P CB 0.523 32.010 31.700 -0.354 0.000 0.978 418 S N -0.745 114.903 115.700 -0.087 0.000 2.433 418 S HA 0.033 4.503 4.470 -0.000 0.000 0.216 418 S C 0.902 175.473 174.600 -0.048 0.000 1.031 418 S CA 0.017 58.185 58.200 -0.052 0.000 0.931 418 S CB -0.419 62.772 63.200 -0.016 0.000 0.875 418 S HN 0.280 nan 8.310 nan 0.000 0.553 419 I N 4.066 124.617 120.570 -0.031 0.000 2.919 419 I HA 0.015 4.185 4.170 -0.000 0.000 0.299 419 I C 0.992 177.083 176.117 -0.042 0.000 1.221 419 I CA 0.090 61.376 61.300 -0.023 0.000 1.424 419 I CB -1.145 36.852 38.000 -0.006 0.000 1.358 419 I HN 0.263 nan 8.210 nan 0.000 0.551 420 R N 3.167 123.646 120.500 -0.035 0.000 2.541 420 R HA 0.572 4.912 4.340 -0.000 0.000 0.263 420 R C -0.242 176.039 176.300 -0.033 0.000 1.112 420 R CA -0.387 55.688 56.100 -0.041 0.000 1.170 420 R CB 1.209 31.489 30.300 -0.033 0.000 1.167 420 R HN 0.806 nan 8.270 nan 0.000 0.582 421 C N 0.632 119.912 119.300 -0.034 0.000 2.516 421 C HA 0.394 4.854 4.460 -0.000 0.000 0.338 421 C C 0.682 175.660 174.990 -0.020 0.000 1.132 421 C CA -0.410 58.593 59.018 -0.025 0.000 1.310 421 C CB 0.783 28.505 27.740 -0.030 0.000 1.898 421 C HN 0.917 nan 8.230 nan 0.000 0.452 424 V N 0.000 119.913 119.914 -0.001 0.000 2.409 424 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 424 V CA 0.000 62.300 62.300 0.000 0.000 1.235 424 V CB 0.000 31.823 31.823 0.000 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556