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 1una_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATLHSFVLVD NGGTGNVTVV PVSNANGVAE WLSNNSRSQA YRVTASYRAS DATA SEQUENCE GADKRKYTIK LEVPKIVXXX XXXXELPVSA WKAYASIDLT IPIFAATDDV DATA SEQUENCE TVISKSLTGL FKVGNPIAEA ISSQSGFYA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.734 177.584 0.249 0.000 1.274 2 A CA 0.000 52.121 52.037 0.140 0.000 0.836 2 A CB 0.000 19.081 19.000 0.135 0.000 0.831 3 T N 1.362 116.028 114.554 0.187 0.000 2.951 3 T HA 0.029 4.379 4.350 0.000 0.000 0.268 3 T C 0.741 175.590 174.700 0.248 0.000 1.073 3 T CA 1.384 63.591 62.100 0.179 0.000 1.134 3 T CB -0.255 68.682 68.868 0.115 0.000 0.884 3 T HN 0.569 nan 8.240 nan 0.000 0.479 4 L N 3.336 124.712 121.223 0.254 0.000 2.272 4 L HA 0.435 4.775 4.340 0.000 0.000 0.284 4 L C -0.631 176.432 176.870 0.322 0.000 1.045 4 L CA -0.514 54.484 54.840 0.263 0.000 0.842 4 L CB -0.237 41.854 42.059 0.053 0.000 1.224 4 L HN 0.397 nan 8.230 nan 0.000 0.430 5 H N 0.554 119.883 119.070 0.431 0.000 3.042 5 H HA 0.586 5.142 4.556 0.000 0.000 0.346 5 H C -0.963 174.677 175.328 0.521 0.000 1.294 5 H CA -0.920 55.330 56.048 0.336 0.000 1.141 5 H CB 0.333 30.218 29.762 0.205 0.000 1.872 5 H HN 0.300 nan 8.280 nan 0.000 0.541 6 S N 1.486 117.491 115.700 0.508 0.000 2.560 6 S HA 0.392 4.862 4.470 0.000 0.000 0.284 6 S C -0.583 174.281 174.600 0.439 0.000 1.327 6 S CA 0.248 58.683 58.200 0.392 0.000 1.055 6 S CB -0.548 62.790 63.200 0.231 0.000 0.868 6 S HN 0.612 nan 8.310 nan 0.000 0.506 7 F N -1.331 118.654 119.950 0.059 0.000 2.668 7 F HA 0.636 5.163 4.527 0.000 0.000 0.309 7 F C -1.292 174.466 175.800 -0.070 0.000 1.117 7 F CA -1.521 56.462 58.000 -0.028 0.000 0.951 7 F CB 0.608 39.496 39.000 -0.188 0.000 1.323 7 F HN 0.220 nan 8.300 nan 0.000 0.451 8 V N 3.832 123.780 119.914 0.056 0.000 2.427 8 V HA 0.089 4.209 4.120 0.000 0.000 0.268 8 V C 0.639 176.700 176.094 -0.056 0.000 1.046 8 V CA 0.023 62.282 62.300 -0.068 0.000 0.970 8 V CB 0.777 32.596 31.823 -0.006 0.000 1.001 8 V HN 0.904 nan 8.190 nan 0.000 0.476 9 L N 6.776 127.830 121.223 -0.280 0.000 2.253 9 L HA 0.302 4.642 4.340 0.000 0.000 0.205 9 L C 0.621 177.418 176.870 -0.122 0.000 1.078 9 L CA 1.540 56.259 54.840 -0.201 0.000 0.805 9 L CB 0.589 42.417 42.059 -0.385 0.000 0.963 9 L HN 0.425 nan 8.230 nan 0.000 0.459 10 V N 0.924 120.717 119.914 -0.201 0.000 2.444 10 V HA 0.339 4.459 4.120 0.000 0.000 0.294 10 V C -1.272 174.756 176.094 -0.110 0.000 1.022 10 V CA -0.683 61.530 62.300 -0.145 0.000 0.850 10 V CB 1.282 32.986 31.823 -0.197 0.000 0.992 10 V HN 0.179 nan 8.190 nan 0.000 0.426 11 D N 3.362 123.729 120.400 -0.056 0.000 2.441 11 D HA 0.351 4.991 4.640 0.000 0.000 0.231 11 D C 0.610 176.894 176.300 -0.028 0.000 1.073 11 D CA -0.300 53.677 54.000 -0.038 0.000 0.850 11 D CB 0.911 41.701 40.800 -0.017 0.000 1.062 11 D HN 0.419 nan 8.370 nan 0.000 0.524 12 N N 2.943 121.624 118.700 -0.032 0.000 2.270 12 N HA 0.163 4.903 4.740 0.000 0.000 0.198 12 N C 0.919 176.420 175.510 -0.016 0.000 1.117 12 N CA 0.456 53.493 53.050 -0.022 0.000 0.845 12 N CB 1.274 39.745 38.487 -0.026 0.000 0.980 12 N HN 0.707 nan 8.380 nan 0.000 0.486 13 G N -0.170 108.621 108.800 -0.015 0.000 2.144 13 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 13 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 13 G C 0.754 175.647 174.900 -0.012 0.000 0.988 13 G CA 0.280 45.374 45.100 -0.011 0.000 0.659 13 G HN 0.662 nan 8.290 nan 0.000 0.522 14 G N -2.198 106.592 108.800 -0.017 0.000 3.180 14 G HA2 0.068 4.028 3.960 0.000 0.000 0.197 14 G HA3 0.068 4.028 3.960 0.000 0.000 0.197 14 G C 0.173 175.061 174.900 -0.020 0.000 1.149 14 G CA 0.482 45.573 45.100 -0.016 0.000 0.847 14 G HN 1.403 nan 8.290 nan 0.000 0.469 15 T N 1.540 116.083 114.554 -0.019 0.000 2.853 15 T HA 0.569 4.919 4.350 0.000 0.000 0.317 15 T C 0.828 175.513 174.700 -0.025 0.000 1.059 15 T CA 0.931 63.019 62.100 -0.020 0.000 0.954 15 T CB 0.720 69.579 68.868 -0.015 0.000 0.994 15 T HN 1.958 nan 8.240 nan 0.000 0.479 16 G N 3.446 112.226 108.800 -0.033 0.000 2.141 16 G HA2 -0.185 3.775 3.960 0.000 0.000 0.164 16 G HA3 -0.185 3.775 3.960 0.000 0.000 0.164 16 G C -0.133 174.729 174.900 -0.064 0.000 1.009 16 G CA -0.991 44.085 45.100 -0.040 0.000 0.677 16 G HN 0.576 nan 8.290 nan 0.000 0.508 17 N N -0.181 118.478 118.700 -0.068 0.000 2.518 17 N HA 0.485 5.225 4.740 0.000 0.000 0.266 17 N C 0.220 175.643 175.510 -0.144 0.000 1.196 17 N CA 0.049 53.042 53.050 -0.095 0.000 0.947 17 N CB 1.594 40.040 38.487 -0.069 0.000 1.098 17 N HN 0.180 nan 8.380 nan 0.000 0.450 18 V N 1.509 121.289 119.914 -0.223 0.000 2.417 18 V HA 0.413 4.533 4.120 0.000 0.000 0.291 18 V C -0.018 175.888 176.094 -0.314 0.000 1.024 18 V CA -0.615 61.480 62.300 -0.341 0.000 0.861 18 V CB 1.525 32.947 31.823 -0.669 0.000 0.985 18 V HN 0.603 nan 8.190 nan 0.000 0.436 19 T N 4.393 118.797 114.554 -0.251 0.000 2.779 19 T HA 0.544 4.894 4.350 0.000 0.000 0.280 19 T C -0.264 174.299 174.700 -0.229 0.000 0.987 19 T CA -0.456 61.510 62.100 -0.223 0.000 0.966 19 T CB 1.548 70.350 68.868 -0.110 0.000 0.933 19 T HN 0.682 nan 8.240 nan 0.000 0.442 20 V N 1.989 121.698 119.914 -0.342 0.000 2.398 20 V HA 0.878 4.998 4.120 0.000 0.000 0.286 20 V C 0.127 176.205 176.094 -0.027 0.000 1.026 20 V CA -1.000 61.160 62.300 -0.232 0.000 0.868 20 V CB 0.905 32.485 31.823 -0.406 0.000 0.982 20 V HN 0.740 nan 8.190 nan 0.000 0.443 21 V N 2.480 122.449 119.914 0.091 0.000 2.581 21 V HA 0.783 4.903 4.120 0.000 0.000 0.303 21 V C -2.682 173.474 176.094 0.103 0.000 1.041 21 V CA -2.726 59.657 62.300 0.140 0.000 0.907 21 V CB 1.453 33.313 31.823 0.061 0.000 0.994 21 V HN 0.777 nan 8.190 nan 0.000 0.442 22 P HA 0.251 nan 4.420 nan 0.000 0.271 22 P C 0.476 177.678 177.300 -0.165 0.000 1.226 22 P CA 0.139 63.066 63.100 -0.288 0.000 0.765 22 P CB 1.068 32.609 31.700 -0.266 0.000 0.835 23 V N 0.140 119.939 119.914 -0.191 0.000 3.502 23 V HA 0.420 4.540 4.120 0.000 0.000 0.288 23 V C 0.348 176.375 176.094 -0.111 0.000 1.461 23 V CA 0.101 62.338 62.300 -0.105 0.000 1.029 23 V CB 0.173 31.964 31.823 -0.054 0.000 0.843 23 V HN 0.461 nan 8.190 nan 0.000 0.438 24 S N 0.342 115.937 115.700 -0.175 0.000 2.578 24 S HA 0.487 4.957 4.470 0.000 0.000 0.272 24 S C -0.648 173.840 174.600 -0.188 0.000 1.145 24 S CA -0.076 58.042 58.200 -0.137 0.000 0.835 24 S CB 1.770 64.918 63.200 -0.088 0.000 1.104 24 S HN 0.483 nan 8.310 nan 0.000 0.458 25 N N 0.589 119.217 118.700 -0.120 0.000 2.162 25 N HA 0.217 4.957 4.740 0.000 0.000 0.232 25 N C -0.217 175.264 175.510 -0.048 0.000 1.361 25 N CA -0.115 52.875 53.050 -0.101 0.000 0.786 25 N CB 0.403 38.832 38.487 -0.097 0.000 1.290 25 N HN 0.700 nan 8.380 nan 0.000 0.505 26 A N 2.264 125.059 122.820 -0.041 0.000 2.545 26 A HA 0.005 4.325 4.320 0.000 0.000 0.253 26 A C 0.905 178.484 177.584 -0.008 0.000 1.074 26 A CA 0.409 52.434 52.037 -0.021 0.000 0.760 26 A CB -0.214 18.775 19.000 -0.018 0.000 1.005 26 A HN 0.680 nan 8.150 nan 0.000 0.506 27 N N 1.800 120.498 118.700 -0.004 0.000 2.704 27 N HA -0.279 4.461 4.740 0.000 0.000 0.259 27 N C 0.868 176.384 175.510 0.009 0.000 0.957 27 N CA 1.723 54.774 53.050 0.002 0.000 0.804 27 N CB -1.405 37.082 38.487 0.001 0.000 0.917 27 N HN 2.182 nan 8.380 nan 0.000 0.545 28 G N -2.368 106.441 108.800 0.015 0.000 2.493 28 G HA2 -0.247 3.713 3.960 0.000 0.000 0.206 28 G HA3 -0.247 3.713 3.960 0.000 0.000 0.206 28 G C -0.172 174.756 174.900 0.047 0.000 1.109 28 G CA -0.060 45.059 45.100 0.032 0.000 0.689 28 G HN 0.566 nan 8.290 nan 0.000 0.516 29 V N 2.900 122.835 119.914 0.035 0.000 2.470 29 V HA 0.573 4.693 4.120 0.000 0.000 0.276 29 V C 0.933 177.023 176.094 -0.008 0.000 1.040 29 V CA 0.303 62.628 62.300 0.042 0.000 1.008 29 V CB 0.956 32.803 31.823 0.041 0.000 0.990 29 V HN 1.228 nan 8.190 nan 0.000 0.477 30 A N 5.431 128.251 122.820 0.000 0.000 2.289 30 A HA 0.640 4.960 4.320 0.000 0.000 0.298 30 A C 0.017 177.469 177.584 -0.221 0.000 1.208 30 A CA -0.458 51.459 52.037 -0.200 0.000 0.845 30 A CB 0.392 19.301 19.000 -0.150 0.000 1.125 30 A HN 0.832 nan 8.150 nan 0.000 0.517 31 E N 1.994 121.944 120.200 -0.415 0.000 2.246 31 E HA 0.299 4.649 4.350 0.000 0.000 0.266 31 E C -1.375 175.025 176.600 -0.332 0.000 0.880 31 E CA -0.346 55.943 56.400 -0.185 0.000 0.762 31 E CB 1.476 31.139 29.700 -0.062 0.000 1.180 31 E HN 0.775 nan 8.360 nan 0.000 0.416 32 W N 3.151 124.481 121.300 0.049 0.000 2.647 32 W HA 0.594 5.254 4.660 -0.000 0.000 0.353 32 W C -0.586 175.928 176.519 -0.009 0.000 1.080 32 W CA -0.653 56.700 57.345 0.014 0.000 1.208 32 W CB 1.787 31.252 29.460 0.008 0.000 1.396 32 W HN 0.287 nan 8.180 nan 0.000 0.573 33 L N 1.685 123.014 121.223 0.176 0.000 2.611 33 L HA 0.173 4.513 4.340 0.000 0.000 0.260 33 L C 0.068 176.971 176.870 0.054 0.000 0.924 33 L CA -0.372 54.527 54.840 0.098 0.000 0.901 33 L CB 1.648 43.747 42.059 0.067 0.000 1.369 33 L HN 0.405 nan 8.230 nan 0.000 0.415 34 S N 2.107 117.840 115.700 0.056 0.000 2.585 34 S HA 0.271 4.741 4.470 0.000 0.000 0.273 34 S C 0.293 174.912 174.600 0.032 0.000 1.339 34 S CA -0.392 57.822 58.200 0.023 0.000 1.028 34 S CB 0.625 63.862 63.200 0.061 0.000 0.906 34 S HN 0.635 nan 8.310 nan 0.000 0.528 35 N N 3.171 121.878 118.700 0.011 0.000 2.819 35 N HA 0.193 4.933 4.740 0.000 0.000 0.284 35 N C -0.819 174.703 175.510 0.020 0.000 1.196 35 N CA 0.078 53.136 53.050 0.013 0.000 1.114 35 N CB -1.141 37.348 38.487 0.003 0.000 1.437 35 N HN 0.630 nan 8.380 nan 0.000 0.518 36 N N -0.744 117.975 118.700 0.031 0.000 3.278 36 N HA 0.279 5.019 4.740 0.000 0.000 0.307 36 N C -1.055 174.470 175.510 0.025 0.000 1.551 36 N CA -0.478 52.590 53.050 0.031 0.000 0.794 36 N CB 0.982 39.498 38.487 0.048 0.000 1.770 36 N HN 0.308 nan 8.380 nan 0.000 0.612 37 S N 0.294 116.007 115.700 0.021 0.000 2.525 37 S HA 0.419 4.889 4.470 0.000 0.000 0.290 37 S C 1.220 175.832 174.600 0.020 0.000 1.152 37 S CA -0.671 57.539 58.200 0.018 0.000 1.072 37 S CB 2.300 65.508 63.200 0.013 0.000 1.027 37 S HN 0.396 nan 8.310 nan 0.000 0.500 38 R N 2.041 122.554 120.500 0.023 0.000 2.290 38 R HA -0.245 4.095 4.340 0.000 0.000 0.232 38 R C 2.540 178.852 176.300 0.020 0.000 1.110 38 R CA 2.257 58.373 56.100 0.027 0.000 0.871 38 R CB -1.881 28.438 30.300 0.031 0.000 0.964 38 R HN 0.891 nan 8.270 nan 0.000 0.410 39 S N 0.135 115.848 115.700 0.021 0.000 2.400 39 S HA -0.262 4.208 4.470 0.000 0.000 0.234 39 S C 1.779 176.374 174.600 -0.008 0.000 1.049 39 S CA 2.242 60.453 58.200 0.018 0.000 1.039 39 S CB -0.084 63.129 63.200 0.021 0.000 0.856 39 S HN 0.559 nan 8.310 nan 0.000 0.465 40 Q N -0.386 119.406 119.800 -0.013 0.000 2.247 40 Q HA 0.515 4.855 4.340 0.000 0.000 0.211 40 Q C 0.194 176.180 176.000 -0.022 0.000 0.861 40 Q CA 0.133 55.916 55.803 -0.032 0.000 0.949 40 Q CB 0.451 29.181 28.738 -0.012 0.000 1.115 40 Q HN 0.639 nan 8.270 nan 0.000 0.507 41 A N 0.312 123.129 122.820 -0.006 0.000 2.327 41 A HA 0.423 4.743 4.320 0.000 0.000 0.283 41 A C -1.269 176.319 177.584 0.007 0.000 1.127 41 A CA -0.361 51.703 52.037 0.046 0.000 0.810 41 A CB 0.222 19.253 19.000 0.051 0.000 1.066 41 A HN 0.333 nan 8.150 nan 0.000 0.492 42 Y N 1.366 121.641 120.300 -0.042 0.000 2.304 42 Y HA 0.457 5.007 4.550 0.000 0.000 0.328 42 Y C 1.015 176.898 175.900 -0.028 0.000 1.123 42 Y CA 0.308 58.375 58.100 -0.056 0.000 1.218 42 Y CB 0.826 39.238 38.460 -0.081 0.000 1.207 42 Y HN 0.580 nan 8.280 nan 0.000 0.495 43 R N 1.713 122.280 120.500 0.110 0.000 2.750 43 R HA 0.814 5.154 4.340 0.000 0.000 0.281 43 R C -1.923 174.458 176.300 0.136 0.000 0.972 43 R CA -0.925 55.244 56.100 0.115 0.000 0.912 43 R CB 2.256 32.606 30.300 0.083 0.000 1.187 43 R HN 0.510 nan 8.270 nan 0.000 0.464 44 V N 1.423 121.466 119.914 0.214 0.000 2.711 44 V HA 0.403 4.523 4.120 0.000 0.000 0.304 44 V C -0.558 175.785 176.094 0.414 0.000 1.097 44 V CA -0.752 61.714 62.300 0.278 0.000 0.906 44 V CB 2.252 34.216 31.823 0.234 0.000 1.015 44 V HN 0.750 nan 8.190 nan 0.000 0.427 45 T N 3.247 117.998 114.554 0.328 0.000 2.893 45 T HA 0.879 5.229 4.350 0.000 0.000 0.293 45 T C -0.616 174.270 174.700 0.310 0.000 1.027 45 T CA -0.239 62.040 62.100 0.298 0.000 0.988 45 T CB 1.876 70.855 68.868 0.185 0.000 1.043 45 T HN 1.213 nan 8.240 nan 0.000 0.461 46 A N 2.162 125.184 122.820 0.336 0.000 2.540 46 A HA 0.817 5.137 4.320 0.000 0.000 0.297 46 A C -0.480 177.266 177.584 0.271 0.000 1.056 46 A CA -0.816 51.414 52.037 0.321 0.000 0.700 46 A CB 1.371 20.623 19.000 0.420 0.000 1.280 46 A HN 0.919 nan 8.150 nan 0.000 0.398 47 S N 0.484 116.341 115.700 0.263 0.000 2.671 47 S HA 0.869 5.339 4.470 0.000 0.000 0.299 47 S C -1.227 173.557 174.600 0.307 0.000 1.116 47 S CA -0.703 57.632 58.200 0.225 0.000 0.912 47 S CB 1.786 65.073 63.200 0.145 0.000 1.130 47 S HN 1.639 nan 8.310 nan 0.000 0.501 48 Y N 1.172 121.485 120.300 0.022 0.000 2.330 48 Y HA 0.585 5.135 4.550 0.000 0.000 0.324 48 Y C -0.637 175.178 175.900 -0.141 0.000 1.093 48 Y CA -0.716 57.287 58.100 -0.161 0.000 1.103 48 Y CB 1.165 39.498 38.460 -0.212 0.000 1.183 48 Y HN 1.151 nan 8.280 nan 0.000 0.433 49 R N 3.535 123.790 120.500 -0.409 0.000 2.906 49 R HA 1.011 5.351 4.340 0.000 0.000 0.258 49 R C -1.618 174.420 176.300 -0.436 0.000 1.156 49 R CA -1.248 54.621 56.100 -0.386 0.000 0.996 49 R CB 1.209 31.407 30.300 -0.170 0.000 1.259 49 R HN 0.621 nan 8.270 nan 0.000 0.462 50 A N 0.718 123.364 122.820 -0.290 0.000 2.292 50 A HA 0.537 4.857 4.320 0.000 0.000 0.319 50 A C -0.738 176.771 177.584 -0.125 0.000 1.206 50 A CA -0.714 51.192 52.037 -0.218 0.000 0.835 50 A CB 1.305 20.195 19.000 -0.184 0.000 1.164 50 A HN 0.559 nan 8.150 nan 0.000 0.505 51 S N 1.863 117.508 115.700 -0.092 0.000 2.434 51 S HA 0.578 5.048 4.470 0.000 0.000 0.318 51 S C 0.912 175.490 174.600 -0.036 0.000 1.062 51 S CA 0.454 58.626 58.200 -0.047 0.000 1.116 51 S CB 0.292 63.478 63.200 -0.022 0.000 0.977 51 S HN 2.108 nan 8.310 nan 0.000 0.480 52 G N 3.380 112.160 108.800 -0.034 0.000 2.564 52 G HA2 -0.212 3.748 3.960 0.000 0.000 0.273 52 G HA3 -0.212 3.748 3.960 0.000 0.000 0.273 52 G C 0.954 175.835 174.900 -0.032 0.000 1.242 52 G CA 0.092 45.176 45.100 -0.026 0.000 0.951 52 G HN 0.989 nan 8.290 nan 0.000 0.564 53 A N -0.754 122.052 122.820 -0.023 0.000 1.903 53 A HA 0.250 4.570 4.320 0.000 0.000 0.213 53 A C 1.895 179.467 177.584 -0.020 0.000 1.185 53 A CA 2.210 54.234 52.037 -0.022 0.000 0.628 53 A CB -0.194 18.798 19.000 -0.014 0.000 0.830 53 A HN 1.222 nan 8.150 nan 0.000 0.446 54 D N -1.016 119.378 120.400 -0.010 0.000 2.395 54 D HA 0.181 4.821 4.640 0.000 0.000 0.213 54 D C 0.161 176.467 176.300 0.010 0.000 1.110 54 D CA 0.166 54.167 54.000 0.002 0.000 0.835 54 D CB 0.191 40.998 40.800 0.012 0.000 0.965 54 D HN 0.356 nan 8.370 nan 0.000 0.505 55 K N -0.301 120.097 120.400 -0.004 0.000 2.509 55 K HA 0.528 4.848 4.320 0.000 0.000 0.266 55 K C -0.612 175.966 176.600 -0.038 0.000 0.987 55 K CA -0.894 55.398 56.287 0.008 0.000 0.868 55 K CB 2.326 34.843 32.500 0.028 0.000 1.421 55 K HN -0.221 nan 8.250 nan 0.000 0.444 56 R N 1.447 121.935 120.500 -0.020 0.000 2.637 56 R HA 0.437 4.777 4.340 0.000 0.000 0.291 56 R C -0.609 175.669 176.300 -0.037 0.000 0.963 56 R CA -0.966 55.063 56.100 -0.118 0.000 0.901 56 R CB 1.470 31.691 30.300 -0.131 0.000 1.160 56 R HN 0.355 nan 8.270 nan 0.000 0.457 57 K N 2.019 122.344 120.400 -0.125 0.000 2.259 57 K HA 0.446 4.766 4.320 0.000 0.000 0.249 57 K C -1.266 175.348 176.600 0.023 0.000 0.942 57 K CA -0.755 55.533 56.287 0.002 0.000 0.816 57 K CB 1.474 33.973 32.500 -0.002 0.000 1.155 57 K HN 0.451 nan 8.250 nan 0.000 0.428 58 Y N -0.043 120.367 120.300 0.182 0.000 2.406 58 Y HA 0.283 4.833 4.550 0.000 0.000 0.340 58 Y C -0.277 175.699 175.900 0.126 0.000 0.975 58 Y CA -0.558 57.660 58.100 0.196 0.000 1.056 58 Y CB 2.359 40.921 38.460 0.170 0.000 1.210 58 Y HN 0.338 nan 8.280 nan 0.000 0.448 59 T N 5.078 119.813 114.554 0.301 0.000 2.864 59 T HA 0.632 4.982 4.350 0.000 0.000 0.310 59 T C -0.428 174.387 174.700 0.191 0.000 1.040 59 T CA -0.442 61.775 62.100 0.196 0.000 0.977 59 T CB 0.163 69.116 68.868 0.143 0.000 0.976 59 T HN 0.348 nan 8.240 nan 0.000 0.459 60 I N 2.549 123.210 120.570 0.151 0.000 2.493 60 I HA 0.584 4.754 4.170 0.000 0.000 0.298 60 I C -0.068 176.113 176.117 0.107 0.000 0.998 60 I CA -1.005 60.370 61.300 0.124 0.000 1.137 60 I CB 2.006 40.041 38.000 0.059 0.000 1.310 60 I HN 0.298 nan 8.210 nan 0.000 0.445 61 K N 5.431 125.902 120.400 0.118 0.000 2.513 61 K HA 0.653 4.973 4.320 0.000 0.000 0.251 61 K C -1.664 175.001 176.600 0.108 0.000 0.939 61 K CA -0.647 55.709 56.287 0.115 0.000 0.793 61 K CB 2.945 35.525 32.500 0.134 0.000 1.241 61 K HN 0.425 nan 8.250 nan 0.000 0.431 62 L N 0.558 121.827 121.223 0.078 0.000 2.408 62 L HA 0.557 4.897 4.340 0.000 0.000 0.268 62 L C -1.544 175.315 176.870 -0.017 0.000 0.986 62 L CA -0.000 54.864 54.840 0.041 0.000 0.820 62 L CB 2.044 44.107 42.059 0.006 0.000 1.303 62 L HN 0.602 nan 8.230 nan 0.000 0.411 63 E N 4.122 124.281 120.200 -0.068 0.000 2.216 63 E HA 0.563 4.913 4.350 0.000 0.000 0.260 63 E C -1.488 174.952 176.600 -0.266 0.000 0.880 63 E CA -0.816 55.426 56.400 -0.263 0.000 0.765 63 E CB 2.794 32.330 29.700 -0.274 0.000 1.174 63 E HN 0.547 nan 8.360 nan 0.000 0.417 64 V N 3.750 123.448 119.914 -0.360 0.000 2.487 64 V HA 0.622 4.742 4.120 0.000 0.000 0.298 64 V C -2.692 173.108 176.094 -0.490 0.000 1.028 64 V CA -2.433 59.538 62.300 -0.547 0.000 0.860 64 V CB 1.860 33.506 31.823 -0.294 0.000 0.991 64 V HN 0.500 nan 8.190 nan 0.000 0.427 65 P HA 0.509 nan 4.420 nan 0.000 0.283 65 P C -1.593 175.521 177.300 -0.310 0.000 1.271 65 P CA -0.749 62.134 63.100 -0.362 0.000 0.841 65 P CB 1.371 32.868 31.700 -0.338 0.000 1.122 66 K N 0.820 121.050 120.400 -0.284 0.000 2.164 66 K HA 0.397 4.717 4.320 0.000 0.000 0.258 66 K C 1.276 177.671 176.600 -0.341 0.000 0.951 66 K CA -0.776 55.282 56.287 -0.383 0.000 0.844 66 K CB 0.063 32.101 32.500 -0.769 0.000 1.099 66 K HN 0.300 nan 8.250 nan 0.000 0.435 67 I N 1.524 121.950 120.570 -0.239 0.000 2.176 67 I HA -0.347 3.823 4.170 0.000 0.000 0.219 67 I C 1.300 177.296 176.117 -0.202 0.000 0.989 67 I CA 1.343 62.541 61.300 -0.169 0.000 1.312 67 I CB -0.625 37.306 38.000 -0.115 0.000 1.024 67 I HN 0.431 nan 8.210 nan 0.000 0.381 77 L N 0.384 121.652 121.223 0.075 0.000 2.625 77 L HA 0.528 4.869 4.340 0.000 0.000 0.255 77 L C -1.991 174.913 176.870 0.056 0.000 1.493 77 L CA -1.086 53.805 54.840 0.085 0.000 0.796 77 L CB 0.140 42.282 42.059 0.137 0.000 1.064 77 L HN -0.140 nan 8.230 nan 0.000 0.516 78 P HA -0.043 nan 4.420 nan 0.000 0.214 78 P C 1.349 178.669 177.300 0.032 0.000 1.162 78 P CA 0.934 64.053 63.100 0.031 0.000 0.874 78 P CB 0.936 32.651 31.700 0.026 0.000 0.784 79 V N -2.252 117.685 119.914 0.039 0.000 3.392 79 V HA 0.218 4.338 4.120 0.000 0.000 0.294 79 V C 0.509 176.636 176.094 0.056 0.000 1.561 79 V CA -0.024 62.301 62.300 0.041 0.000 1.056 79 V CB 0.264 32.107 31.823 0.033 0.000 0.882 79 V HN 0.067 nan 8.190 nan 0.000 0.440 80 S N 1.535 117.273 115.700 0.063 0.000 2.579 80 S HA 0.552 5.022 4.470 0.000 0.000 0.275 80 S C 0.541 175.208 174.600 0.112 0.000 1.345 80 S CA 0.376 58.622 58.200 0.077 0.000 1.031 80 S CB 1.152 64.394 63.200 0.071 0.000 0.892 80 S HN 0.860 nan 8.310 nan 0.000 0.529 81 A N 4.853 127.750 122.820 0.127 0.000 2.650 81 A HA 0.306 4.626 4.320 0.000 0.000 0.320 81 A C -0.494 177.213 177.584 0.205 0.000 1.466 81 A CA -0.512 51.635 52.037 0.184 0.000 1.099 81 A CB -0.669 18.489 19.000 0.264 0.000 1.136 81 A HN 0.958 nan 8.150 nan 0.000 0.532 82 W N 4.887 126.199 121.300 0.020 0.000 1.818 82 W HA 0.324 4.984 4.660 -0.000 0.000 0.334 82 W C -0.321 176.159 176.519 -0.065 0.000 0.753 82 W CA -0.421 56.922 57.345 -0.004 0.000 1.826 82 W CB 0.278 29.729 29.460 -0.016 0.000 2.001 82 W HN 0.418 nan 8.180 nan 0.000 0.324 83 K N 1.790 122.348 120.400 0.263 0.000 2.395 83 K HA 0.742 5.062 4.320 0.000 0.000 0.247 83 K C -0.763 175.760 176.600 -0.127 0.000 0.973 83 K CA -0.979 55.291 56.287 -0.029 0.000 0.828 83 K CB 1.884 34.148 32.500 -0.394 0.000 1.272 83 K HN 0.086 nan 8.250 nan 0.000 0.439 84 A N 1.527 124.220 122.820 -0.212 0.000 2.312 84 A HA 0.648 4.968 4.320 0.000 0.000 0.326 84 A C -1.415 175.968 177.584 -0.335 0.000 1.172 84 A CA -0.459 51.506 52.037 -0.120 0.000 0.821 84 A CB 0.263 19.252 19.000 -0.018 0.000 1.166 84 A HN 0.596 nan 8.150 nan 0.000 0.493 85 Y N 0.496 120.795 120.300 -0.001 0.000 2.376 85 Y HA 0.598 5.148 4.550 -0.000 0.000 0.340 85 Y C 0.468 176.369 175.900 0.002 0.000 0.965 85 Y CA -0.136 57.964 58.100 0.000 0.000 1.078 85 Y CB 2.251 40.711 38.460 -0.001 0.000 1.193 85 Y HN 0.890 nan 8.280 nan 0.000 0.452 86 A N 1.808 124.707 122.820 0.133 0.000 2.401 86 A HA 0.848 5.168 4.320 0.000 0.000 0.310 86 A C -0.924 176.714 177.584 0.090 0.000 1.075 86 A CA -0.717 51.364 52.037 0.072 0.000 0.746 86 A CB 1.786 20.779 19.000 -0.012 0.000 1.277 86 A HN 0.509 nan 8.150 nan 0.000 0.425 87 S N 0.448 116.193 115.700 0.076 0.000 2.668 87 S HA 0.639 5.109 4.470 0.000 0.000 0.277 87 S C -1.464 173.181 174.600 0.075 0.000 1.170 87 S CA -0.316 57.932 58.200 0.080 0.000 0.994 87 S CB 0.278 63.526 63.200 0.079 0.000 1.051 87 S HN 0.527 nan 8.310 nan 0.000 0.484 88 I N 3.401 124.017 120.570 0.077 0.000 2.465 88 I HA 0.466 4.636 4.170 0.000 0.000 0.291 88 I C -1.155 175.023 176.117 0.101 0.000 1.014 88 I CA -0.385 60.965 61.300 0.083 0.000 1.093 88 I CB 2.180 40.217 38.000 0.062 0.000 1.267 88 I HN 0.413 nan 8.210 nan 0.000 0.431 89 D N 6.302 126.764 120.400 0.104 0.000 2.420 89 D HA 0.415 5.055 4.640 0.000 0.000 0.255 89 D C -0.782 175.596 176.300 0.131 0.000 1.185 89 D CA -0.311 53.762 54.000 0.122 0.000 0.904 89 D CB 1.288 42.146 40.800 0.096 0.000 1.102 89 D HN 0.460 nan 8.370 nan 0.000 0.534 90 L N 0.212 121.543 121.223 0.181 0.000 2.262 90 L HA 0.682 5.022 4.340 0.000 0.000 0.288 90 L C -0.750 176.259 176.870 0.232 0.000 1.035 90 L CA -0.271 54.679 54.840 0.183 0.000 0.820 90 L CB 1.232 43.380 42.059 0.149 0.000 1.204 90 L HN 0.037 nan 8.230 nan 0.000 0.424 91 T N 6.321 120.970 114.554 0.158 0.000 2.753 91 T HA 0.592 4.942 4.350 0.000 0.000 0.297 91 T C -0.008 174.776 174.700 0.139 0.000 0.981 91 T CA -0.049 62.133 62.100 0.137 0.000 0.956 91 T CB 0.288 69.207 68.868 0.085 0.000 0.936 91 T HN 0.508 nan 8.240 nan 0.000 0.463 92 I N 5.374 126.053 120.570 0.181 0.000 2.465 92 I HA 0.400 4.570 4.170 0.000 0.000 0.291 92 I C -2.286 173.941 176.117 0.184 0.000 1.014 92 I CA -3.005 58.413 61.300 0.196 0.000 1.093 92 I CB 2.343 40.518 38.000 0.291 0.000 1.267 92 I HN 0.293 nan 8.210 nan 0.000 0.431 93 P HA 0.175 nan 4.420 nan 0.000 0.271 93 P C -0.272 177.160 177.300 0.220 0.000 1.218 93 P CA -0.192 62.994 63.100 0.143 0.000 0.780 93 P CB 0.731 32.498 31.700 0.112 0.000 0.901 94 I N 0.918 121.563 120.570 0.125 0.000 2.710 94 I HA 0.302 4.472 4.170 0.000 0.000 0.286 94 I C 0.081 176.285 176.117 0.145 0.000 1.181 94 I CA -0.165 61.167 61.300 0.054 0.000 1.430 94 I CB -0.681 37.302 38.000 -0.028 0.000 1.367 94 I HN 0.193 nan 8.210 nan 0.000 0.577 95 F N 3.639 123.614 119.950 0.043 0.000 2.603 95 F HA 0.901 5.428 4.527 0.000 0.000 0.317 95 F C -0.041 175.778 175.800 0.032 0.000 1.066 95 F CA -1.424 56.597 58.000 0.035 0.000 0.941 95 F CB 0.824 39.846 39.000 0.037 0.000 1.291 95 F HN 0.681 nan 8.300 nan 0.000 0.472 96 A N 1.109 124.059 122.820 0.216 0.000 2.462 96 A HA 0.526 4.846 4.320 0.000 0.000 0.243 96 A C 1.337 179.019 177.584 0.163 0.000 1.076 96 A CA 0.015 52.123 52.037 0.118 0.000 0.773 96 A CB -0.020 19.045 19.000 0.109 0.000 1.010 96 A HN 1.581 nan 8.150 nan 0.000 0.493 97 A N 1.768 124.626 122.820 0.063 0.000 2.032 97 A HA -0.143 4.177 4.320 0.000 0.000 0.221 97 A C 2.093 179.749 177.584 0.120 0.000 1.165 97 A CA 2.567 54.645 52.037 0.068 0.000 0.645 97 A CB -1.124 17.892 19.000 0.026 0.000 0.807 97 A HN 1.443 nan 8.150 nan 0.000 0.453 98 T N -3.063 111.559 114.554 0.113 0.000 3.067 98 T HA 0.048 4.398 4.350 0.000 0.000 0.261 98 T C 0.419 175.182 174.700 0.104 0.000 1.110 98 T CA 0.290 62.445 62.100 0.092 0.000 1.113 98 T CB -0.230 68.675 68.868 0.061 0.000 0.917 98 T HN 0.283 nan 8.240 nan 0.000 0.499 99 D N 2.307 122.803 120.400 0.161 0.000 2.362 99 D HA 0.296 4.936 4.640 0.000 0.000 0.242 99 D C -0.697 175.620 176.300 0.029 0.000 1.132 99 D CA 0.072 54.126 54.000 0.090 0.000 0.907 99 D CB 1.092 41.947 40.800 0.091 0.000 1.195 99 D HN 0.323 nan 8.370 nan 0.000 0.429 100 D N 0.309 120.666 120.400 -0.072 0.000 2.349 100 D HA 0.275 4.915 4.640 0.000 0.000 0.232 100 D C -0.206 175.968 176.300 -0.209 0.000 1.071 100 D CA -0.489 53.455 54.000 -0.093 0.000 0.832 100 D CB 1.114 41.885 40.800 -0.049 0.000 1.086 100 D HN -0.081 nan 8.370 nan 0.000 0.504 101 V N 3.364 123.129 119.914 -0.248 0.000 3.159 101 V HA 0.001 4.121 4.120 0.000 0.000 0.333 101 V C 1.895 177.903 176.094 -0.143 0.000 1.424 101 V CA 0.528 62.646 62.300 -0.303 0.000 1.125 101 V CB 0.070 31.505 31.823 -0.646 0.000 1.075 101 V HN 0.807 nan 8.190 nan 0.000 0.482 102 T N -1.835 112.663 114.554 -0.092 0.000 2.897 102 T HA -0.184 4.166 4.350 0.000 0.000 0.271 102 T C 1.841 176.504 174.700 -0.061 0.000 1.084 102 T CA 1.503 63.567 62.100 -0.060 0.000 1.123 102 T CB -0.442 68.400 68.868 -0.043 0.000 0.865 102 T HN 0.266 nan 8.240 nan 0.000 0.496 103 V N 2.278 122.149 119.914 -0.072 0.000 2.231 103 V HA -0.220 3.900 4.120 0.000 0.000 0.250 103 V C 2.486 178.548 176.094 -0.055 0.000 1.058 103 V CA 2.045 64.307 62.300 -0.064 0.000 1.022 103 V CB -1.020 30.758 31.823 -0.076 0.000 0.640 103 V HN 0.629 nan 8.190 nan 0.000 0.445 104 I N 0.028 120.564 120.570 -0.058 0.000 2.208 104 I HA -0.217 3.953 4.170 0.000 0.000 0.245 104 I C 2.382 178.477 176.117 -0.037 0.000 1.097 104 I CA 2.195 63.471 61.300 -0.041 0.000 1.363 104 I CB -0.593 37.391 38.000 -0.028 0.000 1.051 104 I HN 0.198 nan 8.210 nan 0.000 0.413 105 S N 0.528 116.201 115.700 -0.046 0.000 2.368 105 S HA -0.137 4.333 4.470 0.000 0.000 0.224 105 S C 1.897 176.479 174.600 -0.030 0.000 1.029 105 S CA 1.470 59.642 58.200 -0.047 0.000 0.988 105 S CB -0.301 62.861 63.200 -0.064 0.000 0.838 105 S HN 0.534 nan 8.310 nan 0.000 0.462 106 K N 0.766 121.146 120.400 -0.034 0.000 2.211 106 K HA 0.083 4.403 4.320 0.000 0.000 0.203 106 K C 2.155 178.738 176.600 -0.029 0.000 1.050 106 K CA 0.973 57.243 56.287 -0.028 0.000 0.945 106 K CB -0.118 32.363 32.500 -0.032 0.000 0.732 106 K HN 0.126 nan 8.250 nan 0.000 0.451 107 S N 0.959 116.639 115.700 -0.034 0.000 2.425 107 S HA 0.095 4.565 4.470 0.000 0.000 0.225 107 S C 1.765 176.335 174.600 -0.051 0.000 1.024 107 S CA 0.404 58.576 58.200 -0.047 0.000 0.951 107 S CB 0.090 63.261 63.200 -0.049 0.000 0.796 107 S HN 0.183 nan 8.310 nan 0.000 0.498 108 L N 0.424 121.641 121.223 -0.010 0.000 2.072 108 L HA -0.052 4.288 4.340 0.000 0.000 0.205 108 L C 2.625 179.569 176.870 0.124 0.000 1.079 108 L CA 1.130 56.005 54.840 0.058 0.000 0.752 108 L CB -0.515 41.593 42.059 0.081 0.000 0.906 108 L HN 0.271 nan 8.230 nan 0.000 0.436 109 T N -0.948 113.653 114.554 0.078 0.000 2.995 109 T HA -0.044 4.306 4.350 0.000 0.000 0.269 109 T C 1.595 176.325 174.700 0.050 0.000 1.091 109 T CA 1.062 63.219 62.100 0.097 0.000 1.128 109 T CB -0.045 68.849 68.868 0.042 0.000 0.891 109 T HN 0.516 nan 8.240 nan 0.000 0.492 110 G N 0.560 109.352 108.800 -0.014 0.000 2.464 110 G HA2 -0.025 3.935 3.960 0.000 0.000 0.217 110 G HA3 -0.025 3.935 3.960 0.000 0.000 0.217 110 G C 1.421 176.252 174.900 -0.116 0.000 1.138 110 G CA 0.286 45.356 45.100 -0.050 0.000 0.793 110 G HN 0.411 nan 8.290 nan 0.000 0.539 111 L N -0.065 121.019 121.223 -0.231 0.000 2.005 111 L HA 0.193 4.533 4.340 0.000 0.000 0.207 111 L C 1.884 178.431 176.870 -0.538 0.000 1.072 111 L CA 1.480 56.011 54.840 -0.515 0.000 0.744 111 L CB -0.392 41.144 42.059 -0.872 0.000 0.895 111 L HN 0.231 nan 8.230 nan 0.000 0.433 112 F N -0.525 119.431 119.950 0.010 0.000 2.692 112 F HA 0.198 4.725 4.527 0.000 0.000 0.303 112 F C 1.074 176.884 175.800 0.016 0.000 1.114 112 F CA -0.321 57.691 58.000 0.019 0.000 1.361 112 F CB -0.873 38.138 39.000 0.019 0.000 1.063 112 F HN -0.098 nan 8.300 nan 0.000 0.550 113 K N 1.472 121.931 120.400 0.097 0.000 2.401 113 K HA 0.175 4.495 4.320 0.000 0.000 0.278 113 K C -0.099 176.537 176.600 0.061 0.000 1.018 113 K CA -0.151 56.176 56.287 0.067 0.000 0.981 113 K CB 0.814 33.329 32.500 0.026 0.000 0.933 113 K HN -0.119 nan 8.250 nan 0.000 0.477 114 V N 3.581 123.529 119.914 0.056 0.000 2.521 114 V HA 0.163 4.283 4.120 0.000 0.000 0.286 114 V C 1.250 177.363 176.094 0.031 0.000 1.034 114 V CA 1.394 63.723 62.300 0.047 0.000 1.045 114 V CB 0.608 32.456 31.823 0.042 0.000 0.974 114 V HN 1.160 nan 8.190 nan 0.000 0.480 115 G N 4.060 112.878 108.800 0.030 0.000 2.163 115 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 115 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 115 G C -0.014 174.896 174.900 0.016 0.000 0.991 115 G CA -0.225 44.887 45.100 0.020 0.000 0.653 115 G HN 0.612 nan 8.290 nan 0.000 0.518 116 N N 0.424 119.137 118.700 0.020 0.000 2.466 116 N HA 0.574 5.314 4.740 0.000 0.000 0.294 116 N C -1.112 174.415 175.510 0.029 0.000 1.129 116 N CA -1.957 51.099 53.050 0.011 0.000 0.931 116 N CB 1.812 40.294 38.487 -0.009 0.000 1.193 116 N HN -0.123 nan 8.380 nan 0.000 0.500 117 P HA -0.166 nan 4.420 nan 0.000 0.216 117 P C 1.171 178.586 177.300 0.191 0.000 1.167 117 P CA 1.492 64.647 63.100 0.091 0.000 0.914 117 P CB 0.264 32.026 31.700 0.103 0.000 0.793 118 I N -1.399 119.314 120.570 0.238 0.000 2.315 118 I HA -0.219 3.951 4.170 0.000 0.000 0.248 118 I C 2.325 178.557 176.117 0.192 0.000 1.117 118 I CA 1.365 62.859 61.300 0.322 0.000 1.404 118 I CB -0.758 37.316 38.000 0.123 0.000 1.071 118 I HN -0.086 nan 8.210 nan 0.000 0.419 119 A N 0.429 123.327 122.820 0.130 0.000 1.898 119 A HA -0.253 4.067 4.320 0.000 0.000 0.216 119 A C 2.328 179.961 177.584 0.082 0.000 1.181 119 A CA 1.864 53.983 52.037 0.135 0.000 0.620 119 A CB -0.578 18.491 19.000 0.114 0.000 0.819 119 A HN 0.501 nan 8.150 nan 0.000 0.442 120 E N -0.155 120.074 120.200 0.047 0.000 2.106 120 E HA -0.064 4.286 4.350 0.000 0.000 0.192 120 E C 2.033 178.610 176.600 -0.039 0.000 0.984 120 E CA 0.912 57.316 56.400 0.008 0.000 0.806 120 E CB -0.228 29.469 29.700 -0.005 0.000 0.750 120 E HN 0.522 nan 8.360 nan 0.000 0.458 121 A N 0.915 123.674 122.820 -0.102 0.000 1.929 121 A HA -0.086 4.234 4.320 0.000 0.000 0.216 121 A C 2.097 179.609 177.584 -0.119 0.000 1.176 121 A CA 0.918 52.803 52.037 -0.253 0.000 0.628 121 A CB -0.464 18.110 19.000 -0.710 0.000 0.816 121 A HN 0.323 nan 8.150 nan 0.000 0.444 122 I N -0.494 120.068 120.570 -0.012 0.000 2.493 122 I HA -0.165 4.005 4.170 0.000 0.000 0.254 122 I C 2.388 178.527 176.117 0.037 0.000 1.160 122 I CA 1.141 62.466 61.300 0.042 0.000 1.445 122 I CB -0.050 38.014 38.000 0.107 0.000 1.086 122 I HN 0.196 nan 8.210 nan 0.000 0.433 123 S N -0.230 115.487 115.700 0.028 0.000 2.446 123 S HA -0.037 4.433 4.470 0.000 0.000 0.225 123 S C 1.952 176.566 174.600 0.024 0.000 1.016 123 S CA 1.007 59.226 58.200 0.032 0.000 0.943 123 S CB 0.108 63.328 63.200 0.032 0.000 0.786 123 S HN 0.397 nan 8.310 nan 0.000 0.508 124 S N 0.548 116.253 115.700 0.008 0.000 2.535 124 S HA 0.135 4.605 4.470 0.000 0.000 0.214 124 S C 0.765 175.372 174.600 0.013 0.000 0.980 124 S CA 0.180 58.389 58.200 0.014 0.000 0.907 124 S CB 0.078 63.291 63.200 0.022 0.000 0.790 124 S HN 0.590 nan 8.310 nan 0.000 0.510 125 Q N 0.862 120.665 119.800 0.005 0.000 2.503 125 Q HA -0.181 4.159 4.340 0.000 0.000 0.267 125 Q C -0.546 175.450 176.000 -0.006 0.000 1.030 125 Q CA 0.696 56.503 55.803 0.007 0.000 1.041 125 Q CB -1.828 26.924 28.738 0.022 0.000 1.406 125 Q HN 0.385 nan 8.270 nan 0.000 0.524 126 S N -1.587 114.093 115.700 -0.033 0.000 2.681 126 S HA 0.888 5.358 4.470 0.000 0.000 0.299 126 S C 0.321 174.813 174.600 -0.180 0.000 1.113 126 S CA -0.343 57.834 58.200 -0.039 0.000 1.013 126 S CB 1.705 64.933 63.200 0.047 0.000 1.076 126 S HN 0.515 nan 8.310 nan 0.000 0.534 127 G N 0.243 108.957 108.800 -0.143 0.000 2.702 127 G HA2 0.624 4.584 3.960 0.000 0.000 0.254 127 G HA3 0.624 4.584 3.960 0.000 0.000 0.254 127 G C -1.435 173.134 174.900 -0.551 0.000 1.380 127 G CA -0.574 44.382 45.100 -0.240 0.000 1.042 127 G HN 0.518 nan 8.290 nan 0.000 0.557 128 F N 0.958 120.890 119.950 -0.029 0.000 2.361 128 F HA 0.454 4.981 4.527 0.000 0.000 0.364 128 F C -0.434 175.332 175.800 -0.056 0.000 1.117 128 F CA -0.662 57.251 58.000 -0.145 0.000 1.071 128 F CB 1.093 40.031 39.000 -0.103 0.000 1.188 128 F HN 0.446 nan 8.300 nan 0.000 0.464 129 Y N 1.090 121.449 120.300 0.098 0.000 2.562 129 Y HA 0.934 5.484 4.550 0.000 0.000 0.343 129 Y C -0.423 175.515 175.900 0.063 0.000 1.025 129 Y CA -2.197 55.939 58.100 0.060 0.000 1.082 129 Y CB 0.485 38.955 38.460 0.016 0.000 1.264 129 Y HN 0.587 nan 8.280 nan 0.000 0.478 130 A N 0.000 122.984 122.820 0.273 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 52.143 52.037 0.177 0.000 0.836 130 A CB 0.000 19.064 19.000 0.107 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486