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 2pe7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMDFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.653 177.584 0.114 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.105 19.000 0.174 0.000 0.831 2 T N -0.892 113.664 114.554 0.003 0.000 2.824 2 T HA 0.775 5.122 4.350 -0.004 0.000 0.280 2 T C -0.895 173.780 174.700 -0.041 0.000 0.995 2 T CA -0.362 61.751 62.100 0.021 0.000 1.009 2 T CB 0.596 69.435 68.868 -0.048 0.000 0.955 2 T HN 0.560 nan 8.240 nan 0.000 0.452 3 F N 1.219 121.090 119.950 -0.132 0.000 2.460 3 F HA 0.418 4.943 4.527 -0.003 0.000 0.341 3 F C 0.484 176.176 175.800 -0.179 0.000 1.130 3 F CA -1.124 56.797 58.000 -0.132 0.000 0.962 3 F CB 1.902 40.760 39.000 -0.237 0.000 1.171 3 F HN 0.718 nan 8.300 nan 0.000 0.436 4 E N 4.859 125.063 120.200 0.006 0.000 2.130 4 E HA 0.422 4.770 4.350 -0.004 0.000 0.284 4 E C -0.899 175.686 176.600 -0.025 0.000 1.018 4 E CA -0.305 56.078 56.400 -0.028 0.000 0.817 4 E CB 0.706 30.389 29.700 -0.029 0.000 1.078 4 E HN 0.555 nan 8.360 nan 0.000 0.396 5 I N 5.095 125.648 120.570 -0.028 0.000 2.312 5 I HA 0.231 4.399 4.170 -0.004 0.000 0.290 5 I C -0.691 175.445 176.117 0.032 0.000 1.008 5 I CA -0.846 60.434 61.300 -0.034 0.000 1.226 5 I CB 1.487 39.511 38.000 0.041 0.000 1.371 5 I HN 0.238 nan 8.210 nan 0.000 0.468 6 V N 5.298 125.178 119.914 -0.055 0.000 2.487 6 V HA 0.303 4.421 4.120 -0.004 0.000 0.298 6 V C -0.172 175.956 176.094 0.056 0.000 1.028 6 V CA -0.760 61.545 62.300 0.009 0.000 0.860 6 V CB 1.878 33.690 31.823 -0.017 0.000 0.991 6 V HN 0.662 nan 8.190 nan 0.000 0.427 7 N N 3.657 122.433 118.700 0.128 0.000 2.500 7 N HA 0.240 4.978 4.740 -0.004 0.000 0.236 7 N C 0.667 176.199 175.510 0.037 0.000 1.022 7 N CA -0.190 52.960 53.050 0.166 0.000 0.935 7 N CB 0.643 39.188 38.487 0.097 0.000 1.147 7 N HN 0.610 nan 8.380 nan 0.000 0.512 8 R N 2.231 122.751 120.500 0.033 0.000 2.317 8 R HA 0.227 4.565 4.340 -0.004 0.000 0.208 8 R C -0.094 176.163 176.300 -0.072 0.000 0.914 8 R CA -0.165 55.928 56.100 -0.011 0.000 1.060 8 R CB -0.127 30.179 30.300 0.009 0.000 1.015 8 R HN 0.525 nan 8.270 nan 0.000 0.498 9 c N 0.648 119.150 118.600 -0.163 0.000 2.727 9 c HA 0.009 4.577 4.570 -0.004 0.000 0.401 9 c C 2.170 176.051 174.090 -0.349 0.000 1.294 9 c CA -0.165 55.915 56.329 -0.414 0.000 2.134 9 c CB 1.310 43.204 42.510 -1.026 0.000 2.724 9 c HN 0.549 nan 8.230 nan 0.000 0.677 10 S N 0.067 115.599 115.700 -0.280 0.000 2.522 10 S HA -0.015 4.453 4.470 -0.004 0.000 0.227 10 S C 0.049 174.642 174.600 -0.012 0.000 0.986 10 S CA 0.362 58.517 58.200 -0.076 0.000 0.929 10 S CB -0.445 62.782 63.200 0.045 0.000 0.769 10 S HN 0.818 nan 8.310 nan 0.000 0.529 11 Y N -0.140 120.169 120.300 0.014 0.000 2.487 11 Y HA 0.748 5.297 4.550 -0.003 0.000 0.337 11 Y C 0.075 175.945 175.900 -0.050 0.000 1.076 11 Y CA -1.518 56.583 58.100 0.002 0.000 1.115 11 Y CB 0.037 38.515 38.460 0.030 0.000 1.235 11 Y HN -0.232 nan 8.280 nan 0.000 0.468 12 T N 3.135 117.735 114.554 0.078 0.000 2.916 12 T HA 0.412 4.760 4.350 -0.004 0.000 0.303 12 T C -0.006 174.620 174.700 -0.123 0.000 1.025 12 T CA -0.271 61.716 62.100 -0.187 0.000 1.142 12 T CB 0.369 69.000 68.868 -0.395 0.000 0.947 12 T HN 0.787 nan 8.240 nan 0.000 0.544 13 V N 0.298 120.031 119.914 -0.301 0.000 2.960 13 V HA 0.682 4.800 4.120 -0.004 0.000 0.315 13 V C -1.226 174.646 176.094 -0.369 0.000 1.087 13 V CA -1.340 60.866 62.300 -0.157 0.000 0.982 13 V CB 2.182 33.872 31.823 -0.221 0.000 1.039 13 V HN 0.905 nan 8.190 nan 0.000 0.437 14 W N 2.137 123.395 121.300 -0.069 0.000 2.299 14 W HA 0.730 5.389 4.660 -0.002 0.000 0.319 14 W C 0.339 176.773 176.519 -0.140 0.000 1.008 14 W CA -0.370 56.935 57.345 -0.067 0.000 1.384 14 W CB 1.761 31.250 29.460 0.048 0.000 1.220 14 W HN 1.025 nan 8.180 nan 0.000 0.402 15 A N 2.858 125.693 122.820 0.026 0.000 2.425 15 A HA 0.699 5.017 4.320 -0.004 0.000 0.242 15 A C -0.141 177.415 177.584 -0.047 0.000 1.077 15 A CA 0.035 52.118 52.037 0.077 0.000 0.781 15 A CB 0.566 19.814 19.000 0.413 0.000 1.020 15 A HN 0.664 nan 8.150 nan 0.000 0.494 16 A N 0.161 122.770 122.820 -0.351 0.000 2.515 16 A HA 0.846 5.164 4.320 -0.004 0.000 0.298 16 A C -0.434 176.769 177.584 -0.636 0.000 1.059 16 A CA 0.053 51.662 52.037 -0.714 0.000 0.698 16 A CB 1.518 19.498 19.000 -1.700 0.000 1.289 16 A HN 2.497 nan 8.150 nan 0.000 0.404 17 A N 0.655 123.281 122.820 -0.324 0.000 2.429 17 A HA 0.852 5.169 4.320 -0.004 0.000 0.289 17 A C -0.561 177.080 177.584 0.094 0.000 1.043 17 A CA 0.187 52.188 52.037 -0.060 0.000 0.722 17 A CB 1.240 20.183 19.000 -0.094 0.000 1.243 17 A HN 2.104 nan 8.150 nan 0.000 0.415 18 S N 0.972 116.852 115.700 0.300 0.000 2.565 18 S HA 0.568 5.036 4.470 -0.004 0.000 0.269 18 S C -0.235 174.494 174.600 0.216 0.000 1.153 18 S CA -0.052 58.291 58.200 0.237 0.000 0.835 18 S CB 1.287 64.678 63.200 0.318 0.000 1.122 18 S HN 0.995 nan 8.310 nan 0.000 0.462 19 K N 1.368 121.769 120.400 0.001 0.000 2.455 19 K HA 0.545 4.863 4.320 -0.004 0.000 0.206 19 K C 1.117 177.524 176.600 -0.321 0.000 1.027 19 K CA 0.232 56.508 56.287 -0.019 0.000 1.113 19 K CB 0.381 32.875 32.500 -0.010 0.000 0.850 19 K HN 1.150 nan 8.250 nan 0.000 0.503 20 G N 2.533 110.776 108.800 -0.929 0.000 2.399 20 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.216 20 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.216 20 G C 0.490 175.051 174.900 -0.565 0.000 1.096 20 G CA 0.328 44.615 45.100 -1.355 0.000 0.650 20 G HN 0.555 nan 8.290 nan 0.000 0.512 21 D N 0.854 121.066 120.400 -0.313 0.000 2.479 21 D HA 0.666 5.303 4.640 -0.004 0.000 0.218 21 D C 0.617 176.845 176.300 -0.120 0.000 1.177 21 D CA 1.063 54.959 54.000 -0.173 0.000 0.830 21 D CB 0.346 41.078 40.800 -0.114 0.000 1.014 21 D HN 1.602 nan 8.370 nan 0.000 0.503 22 A N -0.247 122.496 122.820 -0.127 0.000 2.583 22 A HA 0.667 4.984 4.320 -0.004 0.000 0.292 22 A C -0.956 176.600 177.584 -0.045 0.000 1.045 22 A CA -0.505 51.492 52.037 -0.066 0.000 0.672 22 A CB 0.678 19.652 19.000 -0.042 0.000 1.283 22 A HN 0.364 nan 8.150 nan 0.000 0.419 23 A N 0.544 123.356 122.820 -0.013 0.000 2.425 23 A HA 0.601 4.919 4.320 -0.004 0.000 0.242 23 A C -0.164 177.430 177.584 0.017 0.000 1.077 23 A CA 0.106 52.152 52.037 0.016 0.000 0.781 23 A CB -0.168 18.845 19.000 0.022 0.000 1.020 23 A HN 0.998 nan 8.150 nan 0.000 0.494 24 L N 2.120 123.358 121.223 0.025 0.000 2.307 24 L HA 0.316 4.654 4.340 -0.004 0.000 0.284 24 L C 0.801 177.664 176.870 -0.013 0.000 1.023 24 L CA -0.397 54.446 54.840 0.004 0.000 0.810 24 L CB 0.951 43.010 42.059 -0.001 0.000 1.231 24 L HN 1.095 nan 8.230 nan 0.000 0.423 25 D N 2.431 122.824 120.400 -0.012 0.000 3.393 25 D HA -0.327 4.311 4.640 -0.004 0.000 0.178 25 D C 1.030 177.374 176.300 0.073 0.000 1.201 25 D CA 1.617 55.621 54.000 0.007 0.000 1.086 25 D CB 0.005 40.756 40.800 -0.081 0.000 0.568 25 D HN 0.689 nan 8.370 nan 0.000 0.637 26 A N 0.122 123.046 122.820 0.173 0.000 2.168 26 A HA 0.364 4.682 4.320 -0.004 0.000 0.215 26 A C 1.973 179.647 177.584 0.150 0.000 1.152 26 A CA 2.438 54.582 52.037 0.178 0.000 0.716 26 A CB -0.522 18.625 19.000 0.246 0.000 0.794 26 A HN 1.678 nan 8.150 nan 0.000 0.465 27 G N -2.513 106.396 108.800 0.181 0.000 2.320 27 G HA2 0.131 4.089 3.960 -0.004 0.000 0.242 27 G HA3 0.131 4.089 3.960 -0.004 0.000 0.242 27 G C 0.849 175.817 174.900 0.115 0.000 1.033 27 G CA 0.384 45.548 45.100 0.108 0.000 0.620 27 G HN 2.082 nan 8.290 nan 0.000 0.517 28 G N -1.335 107.569 108.800 0.174 0.000 2.616 28 G HA2 0.730 4.688 3.960 -0.004 0.000 0.294 28 G HA3 0.730 4.688 3.960 -0.004 0.000 0.294 28 G C -1.323 173.357 174.900 -0.367 0.000 1.489 28 G CA 0.301 45.393 45.100 -0.013 0.000 0.836 28 G HN 0.717 nan 8.290 nan 0.000 0.527 29 R N -0.151 120.013 120.500 -0.560 0.000 2.664 29 R HA 0.296 4.634 4.340 -0.004 0.000 0.266 29 R C -1.133 174.895 176.300 -0.453 0.000 1.046 29 R CA -0.752 54.891 56.100 -0.761 0.000 0.885 29 R CB 1.943 31.195 30.300 -1.746 0.000 1.254 29 R HN 0.691 nan 8.270 nan 0.000 0.465 30 Q N 2.533 122.100 119.800 -0.389 0.000 2.313 30 Q HA 0.245 4.583 4.340 -0.004 0.000 0.266 30 Q C -1.238 174.463 176.000 -0.497 0.000 0.989 30 Q CA 0.021 55.459 55.803 -0.608 0.000 0.890 30 Q CB 0.676 29.127 28.738 -0.479 0.000 1.200 30 Q HN 0.278 nan 8.270 nan 0.000 0.396 31 L N 4.668 125.596 121.223 -0.492 0.000 2.377 31 L HA 0.360 4.697 4.340 -0.004 0.000 0.270 31 L C -0.412 176.272 176.870 -0.310 0.000 0.991 31 L CA -0.047 54.629 54.840 -0.274 0.000 0.851 31 L CB 1.430 43.440 42.059 -0.082 0.000 1.218 31 L HN 0.694 nan 8.230 nan 0.000 0.420 32 N N 0.388 118.935 118.700 -0.254 0.000 2.326 32 N HA 0.104 4.841 4.740 -0.004 0.000 0.239 32 N C 0.169 175.601 175.510 -0.130 0.000 1.301 32 N CA -0.203 52.729 53.050 -0.196 0.000 0.909 32 N CB 0.411 38.816 38.487 -0.138 0.000 1.156 32 N HN 0.525 nan 8.380 nan 0.000 0.462 33 S N -0.099 115.537 115.700 -0.107 0.000 2.546 33 S HA 0.226 4.694 4.470 -0.004 0.000 0.290 33 S C 1.210 175.776 174.600 -0.056 0.000 1.262 33 S CA 0.679 58.827 58.200 -0.088 0.000 1.083 33 S CB -0.913 62.244 63.200 -0.072 0.000 0.859 33 S HN 0.792 nan 8.310 nan 0.000 0.495 34 G N 3.784 112.559 108.800 -0.042 0.000 2.234 34 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.235 34 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.235 34 G C -0.089 174.805 174.900 -0.010 0.000 0.997 34 G CA 0.145 45.233 45.100 -0.021 0.000 0.623 34 G HN 0.694 nan 8.290 nan 0.000 0.514 35 E N 0.780 120.970 120.200 -0.017 0.000 2.390 35 E HA 0.533 4.881 4.350 -0.004 0.000 0.261 35 E C -0.268 176.355 176.600 0.039 0.000 1.076 35 E CA 0.390 56.788 56.400 -0.003 0.000 0.905 35 E CB 0.948 30.626 29.700 -0.036 0.000 0.984 35 E HN 0.228 nan 8.360 nan 0.000 0.427 36 S N 1.329 117.067 115.700 0.062 0.000 2.526 36 S HA 0.432 4.899 4.470 -0.004 0.000 0.293 36 S C -1.632 173.085 174.600 0.196 0.000 1.092 36 S CA -0.796 57.467 58.200 0.105 0.000 0.980 36 S CB 1.077 64.314 63.200 0.061 0.000 1.048 36 S HN 0.499 nan 8.310 nan 0.000 0.483 37 W N 2.836 124.130 121.300 -0.010 0.000 2.647 37 W HA 0.521 5.178 4.660 -0.005 0.000 0.328 37 W C -1.274 175.248 176.519 0.005 0.000 1.018 37 W CA -0.544 56.796 57.345 -0.008 0.000 1.245 37 W CB 0.894 30.346 29.460 -0.012 0.000 1.356 37 W HN 0.476 nan 8.180 nan 0.000 0.443 38 T N 7.674 122.190 114.554 -0.064 0.000 2.749 38 T HA 0.541 4.888 4.350 -0.004 0.000 0.287 38 T C 0.093 174.550 174.700 -0.405 0.000 0.970 38 T CA -0.340 61.638 62.100 -0.203 0.000 0.980 38 T CB 0.334 69.164 68.868 -0.064 0.000 0.924 38 T HN 0.406 nan 8.240 nan 0.000 0.456 39 I N 0.810 121.088 120.570 -0.486 0.000 2.750 39 I HA 0.654 4.822 4.170 -0.004 0.000 0.308 39 I C -0.462 175.558 176.117 -0.162 0.000 1.016 39 I CA -1.085 59.942 61.300 -0.454 0.000 1.098 39 I CB 1.667 39.231 38.000 -0.727 0.000 1.279 39 I HN 0.269 nan 8.210 nan 0.000 0.454 40 N N 3.476 122.113 118.700 -0.106 0.000 2.408 40 N HA 0.452 5.189 4.740 -0.004 0.000 0.280 40 N C -1.143 174.363 175.510 -0.007 0.000 1.002 40 N CA -0.350 52.691 53.050 -0.015 0.000 0.907 40 N CB 2.540 41.023 38.487 -0.006 0.000 1.161 40 N HN 0.403 nan 8.380 nan 0.000 0.488 41 V N 1.589 121.541 119.914 0.063 0.000 2.417 41 V HA 0.189 4.307 4.120 -0.004 0.000 0.291 41 V C 0.507 176.665 176.094 0.107 0.000 1.024 41 V CA -0.894 61.444 62.300 0.063 0.000 0.861 41 V CB 1.889 33.737 31.823 0.042 0.000 0.985 41 V HN 0.598 nan 8.190 nan 0.000 0.436 42 E N 6.236 126.485 120.200 0.082 0.000 2.414 42 E HA 0.143 4.491 4.350 -0.004 0.000 0.263 42 E C -2.325 174.336 176.600 0.101 0.000 1.000 42 E CA -1.379 55.066 56.400 0.075 0.000 0.914 42 E CB 0.873 30.605 29.700 0.053 0.000 0.948 42 E HN 0.413 nan 8.360 nan 0.000 0.444 43 P HA 0.000 nan 4.420 nan 0.000 0.266 43 P C 0.303 177.649 177.300 0.077 0.000 1.193 43 P CA 1.112 64.264 63.100 0.086 0.000 0.770 43 P CB 0.522 32.255 31.700 0.054 0.000 0.836 44 G N 1.107 109.958 108.800 0.086 0.000 2.179 44 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.260 44 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.260 44 G C 0.323 175.272 174.900 0.083 0.000 0.977 44 G CA 0.190 45.327 45.100 0.062 0.000 0.641 44 G HN 0.624 nan 8.290 nan 0.000 0.533 45 T N 0.935 115.567 114.554 0.129 0.000 2.831 45 T HA 0.330 4.678 4.350 -0.004 0.000 0.291 45 T C 0.328 175.110 174.700 0.136 0.000 0.981 45 T CA 0.848 63.029 62.100 0.136 0.000 1.174 45 T CB 0.690 69.679 68.868 0.202 0.000 0.929 45 T HN 0.529 nan 8.240 nan 0.000 0.532 46 N N 1.650 120.393 118.700 0.072 0.000 2.372 46 N HA 0.491 5.229 4.740 -0.004 0.000 0.291 46 N C 0.672 176.184 175.510 0.004 0.000 1.024 46 N CA 0.390 53.470 53.050 0.050 0.000 0.873 46 N CB 0.940 39.447 38.487 0.034 0.000 1.206 46 N HN 0.759 nan 8.380 nan 0.000 0.486 47 G N 1.733 110.510 108.800 -0.038 0.000 2.225 47 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.264 47 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.264 47 G C 0.392 175.210 174.900 -0.137 0.000 1.060 47 G CA 0.051 45.103 45.100 -0.080 0.000 0.833 47 G HN 0.845 nan 8.290 nan 0.000 0.498 48 G N -0.746 107.801 108.800 -0.421 0.000 2.507 48 G HA2 0.626 4.584 3.960 -0.004 0.000 0.271 48 G HA3 0.626 4.584 3.960 -0.004 0.000 0.271 48 G C -0.121 174.142 174.900 -1.062 0.000 1.189 48 G CA -0.389 44.287 45.100 -0.707 0.000 0.859 48 G HN 0.496 nan 8.290 nan 0.000 0.542 49 K N 0.193 120.319 120.400 -0.457 0.000 2.498 49 K HA 0.485 4.803 4.320 -0.004 0.000 0.254 49 K C -1.303 175.472 176.600 0.291 0.000 0.933 49 K CA -0.630 55.566 56.287 -0.152 0.000 0.806 49 K CB 2.809 35.206 32.500 -0.171 0.000 1.301 49 K HN 0.343 nan 8.250 nan 0.000 0.432 50 I N 2.022 122.787 120.570 0.325 0.000 2.509 50 I HA 0.571 4.739 4.170 -0.004 0.000 0.293 50 I C -1.191 175.208 176.117 0.470 0.000 1.020 50 I CA -0.591 60.891 61.300 0.304 0.000 1.088 50 I CB 1.282 39.320 38.000 0.064 0.000 1.267 50 I HN 0.739 nan 8.210 nan 0.000 0.430 51 W N 4.891 126.300 121.300 0.181 0.000 3.042 51 W HA 0.884 5.542 4.660 -0.003 0.000 0.342 51 W C -1.650 174.972 176.519 0.171 0.000 1.240 51 W CA -1.081 56.378 57.345 0.190 0.000 1.166 51 W CB 0.864 30.366 29.460 0.070 0.000 1.469 51 W HN 0.531 nan 8.180 nan 0.000 0.579 52 A N 1.923 124.775 122.820 0.054 0.000 2.312 52 A HA 0.909 5.227 4.320 -0.004 0.000 0.328 52 A C -0.682 176.914 177.584 0.020 0.000 1.158 52 A CA -1.085 50.741 52.037 -0.351 0.000 0.821 52 A CB 0.925 19.399 19.000 -0.876 0.000 1.170 52 A HN 0.699 nan 8.150 nan 0.000 0.490 53 R N 0.227 120.753 120.500 0.044 0.000 2.670 53 R HA 0.654 4.992 4.340 -0.004 0.000 0.289 53 R C -0.661 175.791 176.300 0.254 0.000 0.965 53 R CA -0.441 55.773 56.100 0.190 0.000 0.899 53 R CB 2.175 32.608 30.300 0.221 0.000 1.173 53 R HN 0.846 nan 8.270 nan 0.000 0.456 54 T N -1.816 112.844 114.554 0.177 0.000 2.908 54 T HA 0.265 4.612 4.350 -0.004 0.000 0.290 54 T C -0.424 174.318 174.700 0.070 0.000 1.034 54 T CA -0.917 61.299 62.100 0.193 0.000 1.010 54 T CB 1.357 70.257 68.868 0.054 0.000 1.068 54 T HN 0.615 nan 8.240 nan 0.000 0.481 55 D N 0.308 120.779 120.400 0.119 0.000 2.812 55 D HA -0.135 4.502 4.640 -0.004 0.000 0.237 55 D C -0.361 175.748 176.300 -0.318 0.000 1.162 55 D CA 0.384 54.356 54.000 -0.046 0.000 0.740 55 D CB -1.484 39.290 40.800 -0.044 0.000 1.000 55 D HN 0.721 nan 8.370 nan 0.000 0.416 56 c N 1.230 119.342 118.600 -0.814 0.000 2.370 56 c HA 0.596 5.163 4.570 -0.004 0.000 0.354 56 c C 0.359 173.870 174.090 -0.965 0.000 1.218 56 c CA -0.826 54.788 56.329 -1.192 0.000 2.154 56 c CB 0.867 42.179 42.510 -1.997 0.000 2.391 56 c HN 0.445 nan 8.230 nan 0.000 0.540 57 Y N 1.630 121.330 120.300 -1.001 0.000 2.391 57 Y HA 0.755 5.303 4.550 -0.004 0.000 0.341 57 Y C -1.498 173.851 175.900 -0.918 0.000 0.965 57 Y CA -1.262 56.432 58.100 -0.675 0.000 1.067 57 Y CB 0.647 38.876 38.460 -0.385 0.000 1.199 57 Y HN 0.619 nan 8.280 nan 0.000 0.450 58 F N 4.529 123.781 119.950 -1.163 0.000 2.565 58 F HA 0.332 4.857 4.527 -0.004 0.000 0.313 58 F C -0.221 174.963 175.800 -1.028 0.000 1.091 58 F CA -1.114 56.339 58.000 -0.912 0.000 0.915 58 F CB 1.461 40.196 39.000 -0.441 0.000 1.208 58 F HN 0.604 nan 8.300 nan 0.000 0.453 59 D N -0.091 120.048 120.400 -0.435 0.000 2.440 59 D HA 0.075 4.713 4.640 -0.004 0.000 0.269 59 D C 0.540 176.802 176.300 -0.063 0.000 1.249 59 D CA -0.207 53.698 54.000 -0.159 0.000 1.055 59 D CB 0.500 41.324 40.800 0.039 0.000 1.104 59 D HN 0.443 nan 8.370 nan 0.000 0.561 60 D N -1.406 118.988 120.400 -0.010 0.000 2.310 60 D HA -0.116 4.522 4.640 -0.004 0.000 0.212 60 D C 1.494 177.782 176.300 -0.021 0.000 0.965 60 D CA 1.121 55.115 54.000 -0.010 0.000 0.879 60 D CB 0.024 40.829 40.800 0.008 0.000 0.921 60 D HN 0.454 nan 8.370 nan 0.000 0.510 61 S N -0.952 114.738 115.700 -0.017 0.000 2.575 61 S HA 0.236 4.703 4.470 -0.004 0.000 0.215 61 S C 1.536 176.107 174.600 -0.048 0.000 0.966 61 S CA 0.664 58.850 58.200 -0.023 0.000 0.911 61 S CB 0.574 63.770 63.200 -0.006 0.000 0.780 61 S HN 0.218 nan 8.310 nan 0.000 0.514 62 G N 0.253 109.014 108.800 -0.066 0.000 2.142 62 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.225 62 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.225 62 G C -0.084 174.772 174.900 -0.073 0.000 1.015 62 G CA 0.058 45.067 45.100 -0.151 0.000 0.716 62 G HN 0.656 nan 8.290 nan 0.000 0.508 63 S N -0.640 115.100 115.700 0.067 0.000 2.482 63 S HA 0.926 5.394 4.470 -0.004 0.000 0.303 63 S C 0.720 175.434 174.600 0.190 0.000 1.091 63 S CA 0.367 58.654 58.200 0.145 0.000 1.057 63 S CB 2.199 65.442 63.200 0.070 0.000 1.031 63 S HN 1.731 nan 8.310 nan 0.000 0.485 64 G N 1.483 110.394 108.800 0.186 0.000 2.586 64 G HA2 0.520 4.478 3.960 -0.004 0.000 0.105 64 G HA3 0.520 4.478 3.960 -0.004 0.000 0.105 64 G C -1.787 173.046 174.900 -0.112 0.000 1.129 64 G CA -0.279 44.803 45.100 -0.031 0.000 1.127 64 G HN 0.746 nan 8.290 nan 0.000 0.532 65 I N -0.716 119.637 120.570 -0.360 0.000 2.842 65 I HA 0.585 4.753 4.170 -0.004 0.000 0.297 65 I C -1.422 174.435 176.117 -0.433 0.000 1.380 65 I CA -0.715 60.428 61.300 -0.262 0.000 1.018 65 I CB 1.944 39.867 38.000 -0.129 0.000 1.311 65 I HN 0.714 nan 8.210 nan 0.000 0.439 66 c N 5.100 123.540 118.600 -0.267 0.000 2.507 66 c HA 0.430 4.998 4.570 -0.004 0.000 0.319 66 c C 1.348 175.367 174.090 -0.118 0.000 1.208 66 c CA -0.723 55.459 56.329 -0.246 0.000 1.619 66 c CB 1.811 44.235 42.510 -0.144 0.000 2.230 66 c HN 0.839 nan 8.230 nan 0.000 0.492 67 K N 0.467 120.803 120.400 -0.107 0.000 2.148 67 K HA -0.050 4.268 4.320 -0.004 0.000 0.204 67 K C 0.870 177.459 176.600 -0.020 0.000 1.050 67 K CA 1.243 57.494 56.287 -0.059 0.000 0.942 67 K CB -0.002 32.463 32.500 -0.058 0.000 0.724 67 K HN 0.905 nan 8.250 nan 0.000 0.446 68 T N -3.834 110.724 114.554 0.007 0.000 2.876 68 T HA 0.499 4.847 4.350 -0.004 0.000 0.289 68 T C 0.654 175.423 174.700 0.115 0.000 1.014 68 T CA -0.226 61.903 62.100 0.048 0.000 0.986 68 T CB 1.984 70.884 68.868 0.053 0.000 1.021 68 T HN 0.288 nan 8.240 nan 0.000 0.458 69 G N 1.804 110.685 108.800 0.135 0.000 2.153 69 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.252 69 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.252 69 G C -0.148 174.967 174.900 0.359 0.000 0.994 69 G CA 0.215 45.480 45.100 0.274 0.000 0.698 69 G HN 1.184 nan 8.290 nan 0.000 0.521 70 D N 0.081 120.594 120.400 0.189 0.000 2.533 70 D HA 0.304 4.942 4.640 -0.004 0.000 0.236 70 D C 1.347 177.776 176.300 0.216 0.000 1.137 70 D CA 0.799 54.903 54.000 0.173 0.000 0.867 70 D CB 0.142 40.984 40.800 0.071 0.000 1.170 70 D HN 0.750 nan 8.370 nan 0.000 0.474 71 c N 3.000 121.755 118.600 0.259 0.000 2.376 71 c HA 0.789 5.357 4.570 -0.004 0.000 0.341 71 c C 1.248 175.428 174.090 0.150 0.000 1.106 71 c CA -0.322 56.154 56.329 0.246 0.000 1.631 71 c CB -0.592 42.137 42.510 0.365 0.000 1.649 71 c HN 0.797 nan 8.230 nan 0.000 0.456 72 G N 1.254 110.117 108.800 0.105 0.000 2.225 72 G HA2 0.209 4.167 3.960 -0.004 0.000 0.267 72 G HA3 0.209 4.167 3.960 -0.004 0.000 0.267 72 G C 1.192 176.140 174.900 0.081 0.000 1.024 72 G CA 0.735 45.878 45.100 0.072 0.000 0.784 72 G HN 2.656 nan 8.290 nan 0.000 0.507 73 G N -1.967 106.899 108.800 0.110 0.000 2.155 73 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.257 73 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.257 73 G C 0.369 175.408 174.900 0.231 0.000 0.983 73 G CA 0.648 45.832 45.100 0.140 0.000 0.676 73 G HN 1.376 nan 8.290 nan 0.000 0.528 74 L N -0.200 121.125 121.223 0.171 0.000 2.325 74 L HA 0.516 4.854 4.340 -0.004 0.000 0.279 74 L C 1.762 178.535 176.870 -0.162 0.000 1.054 74 L CA -1.084 53.778 54.840 0.035 0.000 0.804 74 L CB 1.232 43.288 42.059 -0.004 0.000 1.200 74 L HN 0.093 nan 8.230 nan 0.000 0.436 75 L N 2.775 123.576 121.223 -0.704 0.000 2.017 75 L HA -0.033 4.305 4.340 -0.004 0.000 0.208 75 L C 1.216 177.834 176.870 -0.419 0.000 1.073 75 L CA 1.692 55.880 54.840 -1.087 0.000 0.745 75 L CB -0.243 41.126 42.059 -1.150 0.000 0.894 75 L HN 0.482 nan 8.230 nan 0.000 0.432 76 R N 0.173 120.514 120.500 -0.264 0.000 2.408 76 R HA 0.226 4.563 4.340 -0.004 0.000 0.308 76 R C -0.517 175.749 176.300 -0.055 0.000 1.210 76 R CA -0.554 55.471 56.100 -0.126 0.000 1.115 76 R CB -0.247 29.996 30.300 -0.095 0.000 1.127 76 R HN 0.271 nan 8.270 nan 0.000 0.523 77 c N 2.603 121.190 118.600 -0.022 0.000 2.634 77 c HA 0.050 4.617 4.570 -0.004 0.000 0.418 77 c C 1.622 175.745 174.090 0.055 0.000 1.373 77 c CA -0.070 56.291 56.329 0.055 0.000 1.756 77 c CB 0.033 42.615 42.510 0.119 0.000 2.589 77 c HN 0.773 nan 8.230 nan 0.000 0.602 78 K N 1.354 121.782 120.400 0.047 0.000 2.367 78 K HA 0.151 4.469 4.320 -0.004 0.000 0.195 78 K C 0.731 177.313 176.600 -0.029 0.000 1.060 78 K CA 0.243 56.534 56.287 0.008 0.000 1.022 78 K CB 0.330 32.823 32.500 -0.011 0.000 0.894 78 K HN 0.561 nan 8.250 nan 0.000 0.540 79 R N 0.111 120.619 120.500 0.014 0.000 2.930 79 R HA 0.353 4.691 4.340 -0.004 0.000 0.257 79 R C -0.243 176.104 176.300 0.078 0.000 1.107 79 R CA -0.848 55.197 56.100 -0.092 0.000 0.999 79 R CB 0.262 30.531 30.300 -0.052 0.000 1.209 79 R HN -0.170 nan 8.270 nan 0.000 0.486 80 F N -0.033 119.929 119.950 0.020 0.000 2.480 80 F HA 0.334 4.859 4.527 -0.004 0.000 0.319 80 F C 1.628 177.307 175.800 -0.203 0.000 1.230 80 F CA 0.113 57.971 58.000 -0.238 0.000 1.285 80 F CB 0.013 38.801 39.000 -0.353 0.000 1.208 80 F HN 0.518 nan 8.300 nan 0.000 0.579 81 G N 0.001 108.583 108.800 -0.364 0.000 2.461 81 G HA2 0.495 4.453 3.960 -0.004 0.000 0.329 81 G HA3 0.495 4.453 3.960 -0.004 0.000 0.329 81 G C -1.026 173.784 174.900 -0.150 0.000 1.170 81 G CA -0.939 44.107 45.100 -0.091 0.000 0.935 81 G HN 0.536 nan 8.290 nan 0.000 0.492 82 R N 1.232 121.722 120.500 -0.017 0.000 2.449 82 R HA 0.294 4.632 4.340 -0.004 0.000 0.296 82 R C -2.242 174.018 176.300 -0.066 0.000 1.047 82 R CA -1.193 54.886 56.100 -0.035 0.000 1.018 82 R CB 0.103 30.407 30.300 0.006 0.000 0.962 82 R HN 0.192 nan 8.270 nan 0.000 0.428 83 P HA 0.064 nan 4.420 nan 0.000 0.268 83 P C -2.536 174.745 177.300 -0.032 0.000 1.208 83 P CA -0.816 62.237 63.100 -0.079 0.000 0.777 83 P CB 0.209 31.858 31.700 -0.084 0.000 0.875 84 P HA 0.172 nan 4.420 nan 0.000 0.286 84 P C -1.040 176.265 177.300 0.008 0.000 1.269 84 P CA -0.103 63.008 63.100 0.019 0.000 0.787 84 P CB 0.609 32.365 31.700 0.094 0.000 0.920 85 T N -1.376 113.156 114.554 -0.037 0.000 3.031 85 T HA 0.311 4.658 4.350 -0.004 0.000 0.305 85 T C -0.180 174.493 174.700 -0.045 0.000 0.985 85 T CA -0.613 61.456 62.100 -0.052 0.000 1.008 85 T CB -0.025 68.705 68.868 -0.230 0.000 1.005 85 T HN 0.190 nan 8.240 nan 0.000 0.444 86 T N 4.735 119.263 114.554 -0.043 0.000 2.888 86 T HA 0.382 4.730 4.350 -0.004 0.000 0.301 86 T C 0.116 174.857 174.700 0.070 0.000 1.001 86 T CA -0.306 61.786 62.100 -0.014 0.000 1.147 86 T CB 0.001 68.762 68.868 -0.178 0.000 0.931 86 T HN 0.547 nan 8.240 nan 0.000 0.541 87 L N 2.420 123.677 121.223 0.058 0.000 2.333 87 L HA 0.626 4.963 4.340 -0.004 0.000 0.280 87 L C 0.316 177.239 176.870 0.089 0.000 1.004 87 L CA -1.194 53.673 54.840 0.045 0.000 0.820 87 L CB 1.480 43.476 42.059 -0.105 0.000 1.247 87 L HN 0.693 nan 8.230 nan 0.000 0.416 88 A N 3.697 126.560 122.820 0.072 0.000 2.269 88 A HA 0.556 4.874 4.320 -0.004 0.000 0.302 88 A C -0.302 177.318 177.584 0.060 0.000 1.266 88 A CA -0.350 51.669 52.037 -0.030 0.000 0.894 88 A CB 0.171 18.888 19.000 -0.473 0.000 1.147 88 A HN 0.760 nan 8.150 nan 0.000 0.537 89 E N 1.409 121.757 120.200 0.246 0.000 2.199 89 E HA 0.667 5.014 4.350 -0.004 0.000 0.269 89 E C -1.400 175.408 176.600 0.348 0.000 0.899 89 E CA -0.431 56.014 56.400 0.074 0.000 0.772 89 E CB 2.086 31.765 29.700 -0.034 0.000 1.155 89 E HN 0.641 nan 8.360 nan 0.000 0.408 90 F N -1.566 118.487 119.950 0.173 0.000 2.628 90 F HA 0.615 5.140 4.527 -0.002 0.000 0.309 90 F C -0.893 174.999 175.800 0.153 0.000 1.108 90 F CA -0.948 57.174 58.000 0.203 0.000 0.971 90 F CB 1.564 40.734 39.000 0.284 0.000 1.279 90 F HN 0.102 nan 8.300 nan 0.000 0.441 91 S N 3.244 119.149 115.700 0.342 0.000 2.647 91 S HA 0.741 5.208 4.470 -0.004 0.000 0.300 91 S C -0.913 173.891 174.600 0.341 0.000 1.129 91 S CA -0.669 57.697 58.200 0.277 0.000 1.029 91 S CB 1.246 64.558 63.200 0.188 0.000 1.007 91 S HN 0.620 nan 8.310 nan 0.000 0.484 92 L N 2.717 124.121 121.223 0.302 0.000 2.331 92 L HA 0.539 4.877 4.340 -0.004 0.000 0.275 92 L C 0.093 177.066 176.870 0.172 0.000 1.022 92 L CA -0.979 54.018 54.840 0.261 0.000 0.812 92 L CB 0.742 42.976 42.059 0.291 0.000 1.257 92 L HN 0.751 nan 8.230 nan 0.000 0.435 93 N N 1.120 119.900 118.700 0.134 0.000 2.725 93 N HA -0.176 4.562 4.740 -0.004 0.000 0.251 93 N C -0.866 174.665 175.510 0.034 0.000 1.031 93 N CA 0.295 53.388 53.050 0.072 0.000 0.720 93 N CB -0.838 37.676 38.487 0.046 0.000 0.930 93 N HN 0.508 nan 8.380 nan 0.000 0.543 94 Q N 0.754 120.629 119.800 0.124 0.000 2.421 94 Q HA 0.175 4.513 4.340 -0.004 0.000 0.242 94 Q C -0.194 175.920 176.000 0.190 0.000 1.024 94 Q CA -0.371 55.481 55.803 0.082 0.000 0.891 94 Q CB 0.050 28.959 28.738 0.285 0.000 1.222 94 Q HN 0.435 nan 8.270 nan 0.000 0.483 95 Y N 0.895 121.270 120.300 0.124 0.000 3.108 95 Y HA -0.305 4.243 4.550 -0.004 0.000 0.208 95 Y C 1.312 177.271 175.900 0.099 0.000 1.245 95 Y CA 1.092 59.252 58.100 0.099 0.000 1.171 95 Y CB -2.023 36.492 38.460 0.092 0.000 1.331 95 Y HN 0.913 nan 8.280 nan 0.000 0.534 96 G N -1.994 106.888 108.800 0.137 0.000 2.194 96 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.236 96 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.236 96 G C 0.150 175.087 174.900 0.060 0.000 0.987 96 G CA 0.090 45.246 45.100 0.093 0.000 0.635 96 G HN 0.279 nan 8.290 nan 0.000 0.520 97 K N 0.379 120.827 120.400 0.081 0.000 2.482 97 K HA 0.612 4.930 4.320 -0.004 0.000 0.257 97 K C -1.395 175.155 176.600 -0.083 0.000 0.969 97 K CA -0.800 55.450 56.287 -0.061 0.000 0.842 97 K CB 1.787 34.175 32.500 -0.186 0.000 1.359 97 K HN 0.077 nan 8.250 nan 0.000 0.441 98 D N 0.419 120.699 120.400 -0.200 0.000 2.268 98 D HA 0.418 5.056 4.640 -0.004 0.000 0.249 98 D C -0.790 175.252 176.300 -0.430 0.000 1.008 98 D CA -0.023 53.928 54.000 -0.082 0.000 0.939 98 D CB 0.750 41.617 40.800 0.111 0.000 1.170 98 D HN 0.231 nan 8.370 nan 0.000 0.468 99 Y N 0.245 120.626 120.300 0.136 0.000 2.346 99 Y HA 0.423 4.971 4.550 -0.003 0.000 0.332 99 Y C 0.029 175.996 175.900 0.111 0.000 0.985 99 Y CA -0.986 57.180 58.100 0.109 0.000 1.112 99 Y CB 1.355 39.880 38.460 0.108 0.000 1.170 99 Y HN 0.200 nan 8.280 nan 0.000 0.447 100 I N 0.244 120.902 120.570 0.147 0.000 2.785 100 I HA 0.950 5.118 4.170 -0.004 0.000 0.302 100 I C -1.450 174.763 176.117 0.161 0.000 1.069 100 I CA -0.817 60.530 61.300 0.080 0.000 1.045 100 I CB 2.615 40.332 38.000 -0.471 0.000 1.236 100 I HN 0.630 nan 8.210 nan 0.000 0.429 101 D N 3.542 124.127 120.400 0.307 0.000 2.639 101 D HA 0.597 5.234 4.640 -0.004 0.000 0.271 101 D C -1.282 175.275 176.300 0.428 0.000 1.254 101 D CA -0.641 53.566 54.000 0.344 0.000 0.810 101 D CB 1.761 42.839 40.800 0.463 0.000 1.351 101 D HN 0.606 nan 8.370 nan 0.000 0.427 102 I N 0.308 121.099 120.570 0.369 0.000 2.562 102 I HA 0.564 4.732 4.170 -0.004 0.000 0.301 102 I C -0.507 175.801 176.117 0.318 0.000 1.003 102 I CA -0.791 60.702 61.300 0.321 0.000 1.127 102 I CB 1.951 40.124 38.000 0.289 0.000 1.304 102 I HN 0.400 nan 8.210 nan 0.000 0.446 103 S N 3.237 119.068 115.700 0.217 0.000 2.538 103 S HA 0.429 4.896 4.470 -0.004 0.000 0.288 103 S C -0.254 174.404 174.600 0.097 0.000 1.108 103 S CA -0.667 57.637 58.200 0.174 0.000 0.971 103 S CB 1.053 64.261 63.200 0.014 0.000 1.041 103 S HN 0.688 nan 8.310 nan 0.000 0.483 104 N N 3.558 122.300 118.700 0.070 0.000 2.214 104 N HA 0.307 5.044 4.740 -0.004 0.000 0.214 104 N C 1.073 176.417 175.510 -0.277 0.000 1.132 104 N CA 0.026 53.025 53.050 -0.086 0.000 0.856 104 N CB 0.186 38.605 38.487 -0.114 0.000 1.020 104 N HN 0.574 nan 8.380 nan 0.000 0.509 105 I N 0.628 121.115 120.570 -0.138 0.000 2.454 105 I HA -0.190 3.977 4.170 -0.004 0.000 0.254 105 I C 1.262 177.282 176.117 -0.162 0.000 1.156 105 I CA 1.147 62.367 61.300 -0.132 0.000 1.433 105 I CB 0.134 38.077 38.000 -0.096 0.000 1.082 105 I HN 0.054 nan 8.210 nan 0.000 0.432 106 K N 1.384 121.680 120.400 -0.173 0.000 2.576 106 K HA 0.342 4.660 4.320 -0.004 0.000 0.209 106 K C 0.444 176.970 176.600 -0.124 0.000 1.049 106 K CA 0.309 56.500 56.287 -0.160 0.000 1.140 106 K CB 0.305 32.679 32.500 -0.209 0.000 0.871 106 K HN 0.345 nan 8.250 nan 0.000 0.479 107 G N 1.535 110.239 108.800 -0.159 0.000 2.725 107 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.220 107 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.220 107 G C -1.116 173.885 174.900 0.168 0.000 1.357 107 G CA -0.663 44.424 45.100 -0.021 0.000 0.866 107 G HN 0.229 nan 8.290 nan 0.000 0.548 108 F N 1.655 121.721 119.950 0.194 0.000 2.569 108 F HA 0.661 5.186 4.527 -0.004 0.000 0.312 108 F C 0.696 176.611 175.800 0.192 0.000 1.109 108 F CA -0.192 57.947 58.000 0.232 0.000 0.919 108 F CB 1.801 41.029 39.000 0.379 0.000 1.211 108 F HN 0.710 nan 8.300 nan 0.000 0.446 109 N N 2.903 121.476 118.700 -0.213 0.000 2.559 109 N HA 0.174 4.911 4.740 -0.004 0.000 0.247 109 N C -1.198 174.177 175.510 -0.225 0.000 1.063 109 N CA 0.369 53.379 53.050 -0.068 0.000 0.876 109 N CB 0.881 39.370 38.487 0.004 0.000 1.608 109 N HN 0.239 nan 8.380 nan 0.000 0.467 110 V N 2.890 122.495 119.914 -0.515 0.000 2.709 110 V HA 0.533 4.651 4.120 -0.004 0.000 0.308 110 V C -2.516 173.361 176.094 -0.361 0.000 1.062 110 V CA -1.713 60.455 62.300 -0.219 0.000 0.901 110 V CB 2.665 34.468 31.823 -0.034 0.000 1.003 110 V HN 0.096 nan 8.190 nan 0.000 0.425 111 P HA 0.308 nan 4.420 nan 0.000 0.272 111 P C -0.832 176.621 177.300 0.255 0.000 1.230 111 P CA -0.306 62.972 63.100 0.296 0.000 0.788 111 P CB 1.042 32.989 31.700 0.412 0.000 0.949 112 M N 1.272 121.022 119.600 0.250 0.000 2.421 112 M HA 0.342 4.820 4.480 -0.004 0.000 0.287 112 M C -2.016 174.383 176.300 0.165 0.000 1.183 112 M CA -0.587 54.829 55.300 0.194 0.000 0.916 112 M CB 2.665 35.384 32.600 0.198 0.000 1.701 112 M HN 0.243 nan 8.290 nan 0.000 0.470 113 D N 3.388 123.852 120.400 0.108 0.000 2.362 113 D HA 0.411 5.049 4.640 -0.004 0.000 0.247 113 D C -2.142 174.269 176.300 0.185 0.000 1.050 113 D CA -0.155 53.925 54.000 0.134 0.000 0.839 113 D CB 1.909 42.764 40.800 0.091 0.000 1.283 113 D HN 0.522 nan 8.370 nan 0.000 0.477 114 F N 2.933 122.908 119.950 0.042 0.000 2.610 114 F HA 0.416 4.941 4.527 -0.005 0.000 0.355 114 F C -1.415 174.427 175.800 0.070 0.000 1.140 114 F CA -0.974 57.056 58.000 0.050 0.000 1.037 114 F CB 0.964 40.012 39.000 0.081 0.000 1.287 114 F HN 0.083 nan 8.300 nan 0.000 0.457 115 S N 6.872 122.709 115.700 0.229 0.000 2.570 115 S HA 0.652 5.120 4.470 -0.004 0.000 0.286 115 S C -2.848 171.795 174.600 0.072 0.000 1.099 115 S CA -1.337 56.896 58.200 0.054 0.000 0.913 115 S CB 2.803 66.024 63.200 0.035 0.000 1.085 115 S HN 0.411 nan 8.310 nan 0.000 0.480 116 P HA 0.183 nan 4.420 nan 0.000 0.275 116 P C 0.310 177.482 177.300 -0.214 0.000 1.228 116 P CA -0.215 62.734 63.100 -0.251 0.000 0.786 116 P CB 0.518 32.050 31.700 -0.280 0.000 0.927 117 T N -2.725 111.650 114.554 -0.299 0.000 3.069 117 T HA 0.125 4.473 4.350 -0.004 0.000 0.252 117 T C 0.795 175.370 174.700 -0.208 0.000 1.053 117 T CA 0.138 62.115 62.100 -0.205 0.000 0.964 117 T CB -0.588 68.169 68.868 -0.186 0.000 1.005 117 T HN 0.551 nan 8.240 nan 0.000 0.532 118 T N -0.893 113.498 114.554 -0.272 0.000 2.927 118 T HA 0.591 4.938 4.350 -0.004 0.000 0.286 118 T C -0.240 174.346 174.700 -0.190 0.000 1.040 118 T CA -1.165 60.802 62.100 -0.223 0.000 1.010 118 T CB 2.083 70.796 68.868 -0.260 0.000 1.177 118 T HN 0.165 nan 8.240 nan 0.000 0.546 119 R N -0.690 119.722 120.500 -0.147 0.000 2.615 119 R HA 0.464 4.801 4.340 -0.004 0.000 0.270 119 R C 1.085 177.315 176.300 -0.116 0.000 1.081 119 R CA 1.074 57.105 56.100 -0.114 0.000 1.154 119 R CB 0.201 30.448 30.300 -0.088 0.000 1.063 119 R HN 1.261 nan 8.270 nan 0.000 0.519 120 G N 0.823 109.567 108.800 -0.092 0.000 2.168 120 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.197 120 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.197 120 G C -0.347 174.506 174.900 -0.077 0.000 0.997 120 G CA -0.196 44.856 45.100 -0.080 0.000 0.658 120 G HN 0.949 nan 8.290 nan 0.000 0.513 121 c N -1.292 117.259 118.600 -0.081 0.000 3.275 121 c HA 0.880 5.448 4.570 -0.004 0.000 0.340 121 c C 0.027 174.079 174.090 -0.064 0.000 1.366 121 c CA -0.725 55.563 56.329 -0.069 0.000 1.227 121 c CB 1.020 43.484 42.510 -0.076 0.000 1.512 121 c HN 1.161 nan 8.230 nan 0.000 0.461 122 R N 1.544 122.014 120.500 -0.050 0.000 2.596 122 R HA 0.786 5.123 4.340 -0.004 0.000 0.267 122 R C 0.275 176.546 176.300 -0.049 0.000 1.026 122 R CA 0.220 56.295 56.100 -0.041 0.000 1.087 122 R CB 0.632 30.917 30.300 -0.025 0.000 1.132 122 R HN 1.264 nan 8.270 nan 0.000 0.531 123 G N -0.083 108.696 108.800 -0.035 0.000 2.535 123 G HA2 0.488 4.446 3.960 -0.004 0.000 0.303 123 G HA3 0.488 4.446 3.960 -0.004 0.000 0.303 123 G C -0.571 174.327 174.900 -0.003 0.000 1.237 123 G CA -0.583 44.498 45.100 -0.033 0.000 0.986 123 G HN 0.623 nan 8.290 nan 0.000 0.494 124 V N -2.474 117.457 119.914 0.028 0.000 2.914 124 V HA 0.920 5.038 4.120 -0.004 0.000 0.314 124 V C -0.477 175.696 176.094 0.132 0.000 1.084 124 V CA -1.311 61.035 62.300 0.077 0.000 0.963 124 V CB 1.923 33.802 31.823 0.094 0.000 1.025 124 V HN 0.960 nan 8.190 nan 0.000 0.432 125 R N 1.566 122.142 120.500 0.127 0.000 2.626 125 R HA 0.727 5.065 4.340 -0.004 0.000 0.274 125 R C -1.937 174.458 176.300 0.158 0.000 1.031 125 R CA -0.364 55.823 56.100 0.145 0.000 0.898 125 R CB 2.009 32.375 30.300 0.111 0.000 1.222 125 R HN 1.065 nan 8.270 nan 0.000 0.455 126 c N 4.057 122.782 118.600 0.209 0.000 2.534 126 c HA 0.716 5.283 4.570 -0.004 0.000 0.309 126 c C 0.372 174.651 174.090 0.315 0.000 1.072 126 c CA -0.004 56.475 56.329 0.250 0.000 1.441 126 c CB 0.174 42.882 42.510 0.330 0.000 1.906 126 c HN 0.875 nan 8.230 nan 0.000 0.429 127 A N 3.577 126.529 122.820 0.220 0.000 2.508 127 A HA 0.714 5.031 4.320 -0.004 0.000 0.257 127 A C 1.052 178.741 177.584 0.176 0.000 1.226 127 A CA 0.615 52.785 52.037 0.223 0.000 0.947 127 A CB -0.089 19.005 19.000 0.156 0.000 1.079 127 A HN 1.230 nan 8.150 nan 0.000 0.531 128 A N -0.001 122.877 122.820 0.097 0.000 2.346 128 A HA 0.424 4.742 4.320 -0.004 0.000 0.252 128 A C 0.041 177.610 177.584 -0.025 0.000 1.089 128 A CA -0.062 51.979 52.037 0.006 0.000 0.797 128 A CB 0.091 19.042 19.000 -0.081 0.000 1.047 128 A HN 0.147 nan 8.150 nan 0.000 0.494 129 D N 1.226 121.615 120.400 -0.018 0.000 2.688 129 D HA 0.190 4.828 4.640 -0.004 0.000 0.228 129 D C 0.953 177.203 176.300 -0.085 0.000 1.116 129 D CA 0.081 54.087 54.000 0.010 0.000 1.023 129 D CB -0.624 40.208 40.800 0.053 0.000 1.100 129 D HN 0.425 nan 8.370 nan 0.000 0.487 130 I N 0.612 120.970 120.570 -0.353 0.000 2.315 130 I HA -0.247 3.921 4.170 -0.004 0.000 0.248 130 I C 2.142 178.231 176.117 -0.046 0.000 1.117 130 I CA 0.470 61.534 61.300 -0.393 0.000 1.404 130 I CB 0.191 37.544 38.000 -1.078 0.000 1.071 130 I HN 0.185 nan 8.210 nan 0.000 0.419 131 V N 0.862 120.812 119.914 0.060 0.000 2.307 131 V HA -0.206 3.912 4.120 -0.004 0.000 0.245 131 V C 2.596 178.739 176.094 0.082 0.000 1.045 131 V CA 2.164 64.557 62.300 0.155 0.000 1.024 131 V CB -1.385 30.578 31.823 0.233 0.000 0.651 131 V HN 0.558 nan 8.190 nan 0.000 0.449 132 G N -0.908 107.938 108.800 0.076 0.000 2.422 132 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.218 132 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.218 132 G C 1.411 176.331 174.900 0.033 0.000 1.146 132 G CA 0.506 45.637 45.100 0.051 0.000 0.769 132 G HN 0.496 nan 8.290 nan 0.000 0.547 133 Q N -0.633 119.202 119.800 0.058 0.000 2.360 133 Q HA 0.098 4.436 4.340 -0.004 0.000 0.202 133 Q C 1.013 176.980 176.000 -0.056 0.000 0.915 133 Q CA -0.349 55.498 55.803 0.074 0.000 0.943 133 Q CB -0.303 28.544 28.738 0.182 0.000 1.064 133 Q HN 0.393 nan 8.270 nan 0.000 0.511 134 c N 3.765 122.299 118.600 -0.110 0.000 2.538 134 c HA 0.064 4.632 4.570 -0.004 0.000 0.408 134 c C -1.902 171.895 174.090 -0.488 0.000 1.421 134 c CA -1.111 54.967 56.329 -0.419 0.000 1.642 134 c CB -0.143 42.276 42.510 -0.152 0.000 2.553 134 c HN 0.188 nan 8.230 nan 0.000 0.604 135 P HA 0.107 nan 4.420 nan 0.000 0.265 135 P C 0.306 177.496 177.300 -0.184 0.000 1.187 135 P CA 0.700 63.583 63.100 -0.361 0.000 0.766 135 P CB 0.466 32.008 31.700 -0.264 0.000 0.820 136 A N 4.500 127.262 122.820 -0.096 0.000 1.917 136 A HA -0.258 4.060 4.320 -0.004 0.000 0.219 136 A C 1.772 179.329 177.584 -0.045 0.000 1.182 136 A CA 1.702 53.705 52.037 -0.057 0.000 0.633 136 A CB -0.939 18.045 19.000 -0.026 0.000 0.819 136 A HN 0.544 nan 8.150 nan 0.000 0.448 137 K N -0.765 119.634 120.400 -0.001 0.000 2.439 137 K HA 0.132 4.450 4.320 -0.004 0.000 0.197 137 K C 1.194 177.711 176.600 -0.138 0.000 1.041 137 K CA 0.653 56.944 56.287 0.007 0.000 0.970 137 K CB -0.130 32.494 32.500 0.207 0.000 0.773 137 K HN 0.497 nan 8.250 nan 0.000 0.479 138 L N 0.270 121.391 121.223 -0.170 0.000 2.590 138 L HA 0.093 4.430 4.340 -0.004 0.000 0.227 138 L C 0.142 176.945 176.870 -0.111 0.000 1.099 138 L CA -0.066 54.655 54.840 -0.197 0.000 0.872 138 L CB 0.166 42.109 42.059 -0.194 0.000 1.088 138 L HN -0.041 nan 8.230 nan 0.000 0.479 139 K N 1.834 122.177 120.400 -0.096 0.000 2.451 139 K HA 0.269 4.587 4.320 -0.004 0.000 0.280 139 K C 0.149 176.721 176.600 -0.045 0.000 1.020 139 K CA -0.225 56.030 56.287 -0.054 0.000 1.008 139 K CB 0.910 33.379 32.500 -0.052 0.000 0.917 139 K HN 0.042 nan 8.250 nan 0.000 0.478 140 A N 5.489 128.300 122.820 -0.014 0.000 2.260 140 A HA 0.309 4.626 4.320 -0.004 0.000 0.308 140 A C -1.788 175.786 177.584 -0.016 0.000 1.254 140 A CA -1.611 50.414 52.037 -0.019 0.000 0.874 140 A CB 0.533 19.535 19.000 0.002 0.000 1.153 140 A HN 0.500 nan 8.150 nan 0.000 0.527 141 P HA -0.137 nan 4.420 nan 0.000 0.215 141 P C 1.603 178.890 177.300 -0.022 0.000 1.157 141 P CA 1.977 65.062 63.100 -0.025 0.000 0.868 141 P CB 0.152 31.834 31.700 -0.030 0.000 0.788 142 G N -1.542 107.243 108.800 -0.024 0.000 2.625 142 G HA2 0.307 4.265 3.960 -0.004 0.000 0.214 142 G HA3 0.307 4.265 3.960 -0.004 0.000 0.214 142 G C 0.575 175.462 174.900 -0.021 0.000 1.132 142 G CA 0.602 45.685 45.100 -0.027 0.000 0.782 142 G HN 0.671 nan 8.290 nan 0.000 0.538 143 G N -2.560 106.236 108.800 -0.007 0.000 2.379 143 G HA2 0.573 4.531 3.960 -0.004 0.000 0.609 143 G HA3 0.573 4.531 3.960 -0.004 0.000 0.609 143 G C -0.022 174.903 174.900 0.042 0.000 1.484 143 G CA 0.081 45.185 45.100 0.007 0.000 0.921 143 G HN 1.946 nan 8.290 nan 0.000 0.658 144 G N -1.612 107.240 108.800 0.086 0.000 2.592 144 G HA2 0.369 4.326 3.960 -0.004 0.000 0.684 144 G HA3 0.369 4.326 3.960 -0.004 0.000 0.684 144 G C -0.124 174.876 174.900 0.167 0.000 1.291 144 G CA 0.393 45.590 45.100 0.162 0.000 0.891 144 G HN 2.413 nan 8.290 nan 0.000 0.544 145 c N 1.737 120.496 118.600 0.265 0.000 2.407 145 c HA 0.628 5.196 4.570 -0.004 0.000 0.328 145 c C 0.222 174.512 174.090 0.333 0.000 1.137 145 c CA -1.297 55.188 56.329 0.260 0.000 1.390 145 c CB -0.683 42.014 42.510 0.311 0.000 1.989 145 c HN 0.704 nan 8.230 nan 0.000 0.432 146 N N 3.778 122.581 118.700 0.172 0.000 2.479 146 N HA 0.133 4.871 4.740 -0.004 0.000 0.257 146 N C -0.087 175.535 175.510 0.187 0.000 1.232 146 N CA 0.392 53.505 53.050 0.106 0.000 0.920 146 N CB 0.951 39.415 38.487 -0.038 0.000 1.105 146 N HN 0.789 nan 8.380 nan 0.000 0.444 147 D N -0.308 120.119 120.400 0.044 0.000 2.357 147 D HA 0.080 4.718 4.640 -0.004 0.000 0.242 147 D C 0.569 176.828 176.300 -0.068 0.000 1.153 147 D CA -0.478 53.504 54.000 -0.030 0.000 0.918 147 D CB 0.913 41.629 40.800 -0.141 0.000 1.181 147 D HN 0.412 nan 8.370 nan 0.000 0.435 148 A N 1.487 124.245 122.820 -0.103 0.000 2.015 148 A HA -0.137 4.181 4.320 -0.004 0.000 0.219 148 A C 2.368 179.897 177.584 -0.091 0.000 1.163 148 A CA 1.224 53.074 52.037 -0.312 0.000 0.646 148 A CB -0.985 17.529 19.000 -0.810 0.000 0.806 148 A HN 0.791 nan 8.150 nan 0.000 0.448 149 c N -0.960 117.669 118.600 0.049 0.000 2.432 149 c HA -0.102 4.466 4.570 -0.004 0.000 0.277 149 c C 2.875 177.004 174.090 0.065 0.000 1.249 149 c CA 2.077 58.500 56.329 0.157 0.000 1.725 149 c CB -1.461 41.130 42.510 0.134 0.000 2.028 149 c HN 0.582 nan 8.230 nan 0.000 0.477 150 T N 0.644 115.187 114.554 -0.018 0.000 2.720 150 T HA -0.158 4.189 4.350 -0.004 0.000 0.268 150 T C 1.770 176.398 174.700 -0.119 0.000 1.037 150 T CA 2.093 64.158 62.100 -0.059 0.000 1.144 150 T CB -0.333 68.490 68.868 -0.076 0.000 0.864 150 T HN 0.477 nan 8.240 nan 0.000 0.444 151 V N 0.002 119.781 119.914 -0.226 0.000 2.323 151 V HA -0.029 4.088 4.120 -0.004 0.000 0.244 151 V C 1.886 177.672 176.094 -0.514 0.000 1.041 151 V CA 1.621 63.625 62.300 -0.494 0.000 1.025 151 V CB -0.518 30.782 31.823 -0.871 0.000 0.656 151 V HN 0.420 nan 8.190 nan 0.000 0.451 152 F N -1.570 118.385 119.950 0.008 0.000 2.694 152 F HA 0.299 4.823 4.527 -0.004 0.000 0.292 152 F C 1.146 177.028 175.800 0.137 0.000 1.121 152 F CA -0.357 57.711 58.000 0.113 0.000 1.352 152 F CB 0.027 39.189 39.000 0.271 0.000 1.107 152 F HN -0.018 nan 8.300 nan 0.000 0.597 153 Q N 1.629 121.594 119.800 0.275 0.000 2.451 153 Q HA -0.177 4.161 4.340 -0.004 0.000 0.305 153 Q C 0.137 176.246 176.000 0.182 0.000 1.345 153 Q CA 1.140 57.051 55.803 0.179 0.000 0.854 153 Q CB -2.387 26.412 28.738 0.101 0.000 1.162 153 Q HN 0.520 nan 8.270 nan 0.000 0.440 154 T N -4.971 109.722 114.554 0.231 0.000 2.945 154 T HA 0.502 4.850 4.350 -0.004 0.000 0.286 154 T C 1.071 175.808 174.700 0.060 0.000 1.025 154 T CA -0.037 62.124 62.100 0.101 0.000 1.039 154 T CB 2.095 70.953 68.868 -0.015 0.000 1.068 154 T HN 0.077 nan 8.240 nan 0.000 0.497 155 S N -0.056 115.650 115.700 0.010 0.000 2.399 155 S HA -0.150 4.317 4.470 -0.004 0.000 0.231 155 S C 1.814 176.410 174.600 -0.006 0.000 1.022 155 S CA 1.740 59.946 58.200 0.011 0.000 0.983 155 S CB -0.646 62.553 63.200 -0.002 0.000 0.803 155 S HN 0.852 nan 8.310 nan 0.000 0.480 156 E N -0.166 119.976 120.200 -0.097 0.000 2.072 156 E HA -0.071 4.277 4.350 -0.004 0.000 0.191 156 E C 1.520 178.088 176.600 -0.052 0.000 0.985 156 E CA 1.453 57.767 56.400 -0.143 0.000 0.801 156 E CB -0.385 29.128 29.700 -0.312 0.000 0.750 156 E HN 0.697 nan 8.360 nan 0.000 0.452 157 Y N -0.940 119.415 120.300 0.091 0.000 2.337 157 Y HA -0.032 4.516 4.550 -0.004 0.000 0.293 157 Y C 2.347 178.320 175.900 0.122 0.000 1.123 157 Y CA 0.562 58.738 58.100 0.127 0.000 1.201 157 Y CB -0.461 38.101 38.460 0.171 0.000 1.011 157 Y HN 0.185 nan 8.280 nan 0.000 0.545 158 c N -2.175 116.568 118.600 0.238 0.000 2.618 158 c HA 0.148 4.716 4.570 -0.004 0.000 0.264 158 c C 1.246 175.406 174.090 0.117 0.000 1.334 158 c CA -0.384 56.039 56.329 0.156 0.000 1.731 158 c CB -1.532 41.049 42.510 0.119 0.000 1.852 158 c HN 0.694 nan 8.230 nan 0.000 0.566 159 c N 1.619 120.292 118.600 0.123 0.000 4.365 159 c HA -0.189 4.379 4.570 -0.004 0.000 0.299 159 c C 1.789 175.917 174.090 0.063 0.000 1.409 159 c CA 0.953 57.343 56.329 0.102 0.000 2.007 159 c CB -3.321 39.268 42.510 0.132 0.000 1.264 159 c HN 0.752 nan 8.230 nan 0.000 0.777 160 T N 0.817 115.402 114.554 0.052 0.000 2.699 160 T HA -0.232 4.116 4.350 -0.004 0.000 0.268 160 T C 1.678 176.394 174.700 0.026 0.000 1.036 160 T CA 2.444 64.566 62.100 0.035 0.000 1.147 160 T CB -0.216 68.671 68.868 0.032 0.000 0.862 160 T HN 0.961 nan 8.240 nan 0.000 0.446 161 T N -1.491 113.078 114.554 0.026 0.000 3.129 161 T HA 0.416 4.764 4.350 -0.004 0.000 0.251 161 T C 1.754 176.467 174.700 0.022 0.000 1.117 161 T CA 0.718 62.830 62.100 0.020 0.000 1.034 161 T CB -0.046 68.832 68.868 0.016 0.000 0.968 161 T HN 0.562 nan 8.240 nan 0.000 0.526 162 G N 1.504 110.323 108.800 0.031 0.000 2.179 162 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.260 162 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.260 162 G C -0.075 174.851 174.900 0.042 0.000 0.977 162 G CA 0.323 45.442 45.100 0.031 0.000 0.641 162 G HN 0.888 nan 8.290 nan 0.000 0.533 163 K N 0.090 120.517 120.400 0.045 0.000 2.450 163 K HA 0.647 4.965 4.320 -0.004 0.000 0.257 163 K C -0.077 176.561 176.600 0.064 0.000 0.953 163 K CA -0.162 56.155 56.287 0.051 0.000 0.844 163 K CB 1.269 33.788 32.500 0.032 0.000 1.103 163 K HN 0.912 nan 8.250 nan 0.000 0.429 164 c N 0.349 119.009 118.600 0.100 0.000 3.307 164 c HA 0.852 5.420 4.570 -0.004 0.000 0.333 164 c C 0.108 174.283 174.090 0.141 0.000 1.291 164 c CA -0.748 55.643 56.329 0.103 0.000 1.273 164 c CB 0.772 43.370 42.510 0.147 0.000 1.580 164 c HN 0.901 nan 8.230 nan 0.000 0.481 165 G N 0.453 109.272 108.800 0.032 0.000 2.667 165 G HA2 0.889 4.847 3.960 -0.004 0.000 0.310 165 G HA3 0.889 4.847 3.960 -0.004 0.000 0.310 165 G C -2.925 171.727 174.900 -0.414 0.000 1.259 165 G CA -1.398 43.675 45.100 -0.044 0.000 1.019 165 G HN 0.809 nan 8.290 nan 0.000 0.496 166 P HA 0.267 nan 4.420 nan 0.000 0.272 166 P C -0.094 177.034 177.300 -0.287 0.000 1.230 166 P CA 0.088 62.757 63.100 -0.718 0.000 0.788 166 P CB 1.160 32.670 31.700 -0.317 0.000 0.949 167 T N -3.074 111.385 114.554 -0.158 0.000 2.838 167 T HA 0.299 4.647 4.350 -0.004 0.000 0.292 167 T C 0.982 175.682 174.700 0.001 0.000 1.113 167 T CA -0.640 61.456 62.100 -0.006 0.000 1.008 167 T CB 1.202 70.209 68.868 0.231 0.000 1.259 167 T HN 0.166 nan 8.240 nan 0.000 0.520 168 E N 0.014 120.166 120.200 -0.079 0.000 2.085 168 E HA -0.089 4.259 4.350 -0.004 0.000 0.194 168 E C 1.631 178.193 176.600 -0.064 0.000 0.994 168 E CA 1.612 57.922 56.400 -0.150 0.000 0.801 168 E CB -0.440 29.058 29.700 -0.337 0.000 0.743 168 E HN 0.729 nan 8.360 nan 0.000 0.453 169 Y N 1.102 121.475 120.300 0.121 0.000 2.163 169 Y HA -0.168 4.380 4.550 -0.004 0.000 0.288 169 Y C 2.817 178.925 175.900 0.346 0.000 1.136 169 Y CA 1.270 59.474 58.100 0.173 0.000 1.147 169 Y CB -1.052 37.453 38.460 0.074 0.000 0.987 169 Y HN 0.078 nan 8.280 nan 0.000 0.509 170 S N 0.423 116.380 115.700 0.427 0.000 2.383 170 S HA -0.217 4.250 4.470 -0.004 0.000 0.229 170 S C 2.005 176.813 174.600 0.347 0.000 1.030 170 S CA 1.212 59.659 58.200 0.412 0.000 1.002 170 S CB -0.477 62.858 63.200 0.224 0.000 0.829 170 S HN 0.428 nan 8.310 nan 0.000 0.467 171 R N -0.289 120.341 120.500 0.217 0.000 2.115 171 R HA 0.044 4.382 4.340 -0.004 0.000 0.230 171 R C 2.121 178.508 176.300 0.144 0.000 1.111 171 R CA 1.361 57.548 56.100 0.146 0.000 0.976 171 R CB -0.533 29.814 30.300 0.078 0.000 0.870 171 R HN 0.599 nan 8.270 nan 0.000 0.445 172 F N 0.824 120.807 119.950 0.055 0.000 2.075 172 F HA -0.197 4.328 4.527 -0.004 0.000 0.297 172 F C 1.618 177.373 175.800 -0.074 0.000 1.113 172 F CA 1.414 59.380 58.000 -0.056 0.000 1.218 172 F CB -0.463 38.447 39.000 -0.149 0.000 0.984 172 F HN -0.172 nan 8.300 nan 0.000 0.472 173 F N 0.780 120.610 119.950 -0.201 0.000 2.171 173 F HA -0.132 4.392 4.527 -0.004 0.000 0.300 173 F C 2.406 178.080 175.800 -0.210 0.000 1.090 173 F CA 1.788 59.603 58.000 -0.308 0.000 1.293 173 F CB -0.825 38.191 39.000 0.026 0.000 1.013 173 F HN -0.055 nan 8.300 nan 0.000 0.486 174 K N 0.615 121.079 120.400 0.107 0.000 2.148 174 K HA -0.122 4.196 4.320 -0.004 0.000 0.204 174 K C 2.167 178.756 176.600 -0.019 0.000 1.050 174 K CA 1.026 57.353 56.287 0.067 0.000 0.942 174 K CB -0.223 32.346 32.500 0.114 0.000 0.724 174 K HN 0.092 nan 8.250 nan 0.000 0.446 175 R N -0.231 120.224 120.500 -0.074 0.000 2.066 175 R HA -0.029 4.309 4.340 -0.004 0.000 0.232 175 R C 1.834 178.051 176.300 -0.138 0.000 1.131 175 R CA 1.178 57.226 56.100 -0.087 0.000 0.955 175 R CB -0.168 30.087 30.300 -0.075 0.000 0.851 175 R HN 0.147 nan 8.270 nan 0.000 0.432 176 L N -0.173 120.882 121.223 -0.281 0.000 2.109 176 L HA -0.056 4.282 4.340 -0.004 0.000 0.207 176 L C 0.552 177.335 176.870 -0.146 0.000 1.086 176 L CA 0.947 55.619 54.840 -0.279 0.000 0.760 176 L CB -0.107 41.629 42.059 -0.538 0.000 0.910 176 L HN 0.331 nan 8.230 nan 0.000 0.437 177 c N 0.036 118.578 118.600 -0.097 0.000 3.164 177 c HA 0.259 4.827 4.570 -0.004 0.000 0.250 177 c C -1.081 173.020 174.090 0.019 0.000 1.151 177 c CA -0.800 55.528 56.329 -0.002 0.000 1.449 177 c CB 0.815 43.364 42.510 0.065 0.000 1.825 177 c HN 0.133 nan 8.230 nan 0.000 0.478 178 P HA -0.128 nan 4.420 nan 0.000 0.219 178 P C 0.852 178.146 177.300 -0.010 0.000 1.146 178 P CA 1.529 64.629 63.100 -0.000 0.000 0.808 178 P CB 0.269 31.967 31.700 -0.005 0.000 0.779 179 D N -1.318 119.088 120.400 0.009 0.000 2.325 179 D HA 0.229 4.867 4.640 -0.004 0.000 0.225 179 D C -0.013 176.299 176.300 0.019 0.000 1.096 179 D CA -0.162 53.840 54.000 0.003 0.000 0.844 179 D CB -0.251 40.568 40.800 0.032 0.000 0.925 179 D HN -0.008 nan 8.370 nan 0.000 0.513 180 A N -0.365 122.476 122.820 0.035 0.000 2.374 180 A HA 0.557 4.875 4.320 -0.004 0.000 0.317 180 A C -0.734 176.878 177.584 0.047 0.000 1.094 180 A CA -0.674 51.423 52.037 0.100 0.000 0.765 180 A CB 0.560 19.671 19.000 0.184 0.000 1.268 180 A HN 0.052 nan 8.150 nan 0.000 0.438 181 F N 1.613 121.589 119.950 0.044 0.000 2.578 181 F HA 0.138 4.662 4.527 -0.004 0.000 0.381 181 F C 1.811 177.624 175.800 0.022 0.000 1.069 181 F CA 1.446 59.450 58.000 0.005 0.000 1.231 181 F CB 0.993 39.971 39.000 -0.037 0.000 1.086 181 F HN 0.641 nan 8.300 nan 0.000 0.564 182 S N 2.662 118.494 115.700 0.221 0.000 2.505 182 S HA 0.194 4.661 4.470 -0.004 0.000 0.216 182 S C -0.416 174.386 174.600 0.337 0.000 1.018 182 S CA 0.014 58.364 58.200 0.249 0.000 0.911 182 S CB -0.153 63.246 63.200 0.332 0.000 0.818 182 S HN 0.638 nan 8.310 nan 0.000 0.497 183 Y N -2.867 117.522 120.300 0.149 0.000 2.725 183 Y HA 0.678 5.225 4.550 -0.004 0.000 0.333 183 Y C 0.552 176.543 175.900 0.152 0.000 1.242 183 Y CA -1.510 56.669 58.100 0.131 0.000 1.059 183 Y CB 0.572 39.125 38.460 0.154 0.000 1.306 183 Y HN -0.261 nan 8.280 nan 0.000 0.454 184 V N 1.183 121.131 119.914 0.058 0.000 2.332 184 V HA -0.236 3.882 4.120 -0.004 0.000 0.248 184 V C 1.503 177.488 176.094 -0.181 0.000 1.055 184 V CA 2.338 64.605 62.300 -0.055 0.000 1.038 184 V CB -0.565 31.274 31.823 0.027 0.000 0.651 184 V HN 0.747 nan 8.190 nan 0.000 0.450 185 L N -0.006 120.990 121.223 -0.379 0.000 2.848 185 L HA 0.273 4.611 4.340 -0.004 0.000 0.240 185 L C 0.379 176.872 176.870 -0.630 0.000 1.232 185 L CA -0.366 54.284 54.840 -0.317 0.000 1.031 185 L CB -0.193 41.856 42.059 -0.015 0.000 1.338 185 L HN 0.235 nan 8.230 nan 0.000 0.509 186 D N 2.092 121.905 120.400 -0.978 0.000 2.419 186 D HA -0.080 4.558 4.640 -0.004 0.000 0.236 186 D C 0.388 176.566 176.300 -0.203 0.000 1.165 186 D CA 0.231 53.877 54.000 -0.590 0.000 0.882 186 D CB 0.844 41.448 40.800 -0.327 0.000 1.201 186 D HN -0.016 nan 8.370 nan 0.000 0.443 187 K N 3.274 123.601 120.400 -0.121 0.000 2.453 187 K HA 0.068 4.386 4.320 -0.004 0.000 0.280 187 K C -2.236 174.221 176.600 -0.238 0.000 1.045 187 K CA -0.967 55.259 56.287 -0.101 0.000 1.059 187 K CB 0.257 32.723 32.500 -0.056 0.000 0.901 187 K HN 0.199 nan 8.250 nan 0.000 0.475 188 P HA -0.011 nan 4.420 nan 0.000 0.268 188 P C -0.442 176.655 177.300 -0.338 0.000 1.205 188 P CA -0.032 62.905 63.100 -0.272 0.000 0.771 188 P CB 0.809 32.574 31.700 0.107 0.000 0.858 189 T N -2.185 112.020 114.554 -0.582 0.000 3.266 189 T HA 0.156 4.504 4.350 -0.004 0.000 0.278 189 T C 0.270 174.955 174.700 -0.025 0.000 1.010 189 T CA -0.390 61.549 62.100 -0.268 0.000 0.909 189 T CB -0.899 67.780 68.868 -0.314 0.000 1.122 189 T HN 0.154 nan 8.240 nan 0.000 0.536 190 T N 2.454 117.081 114.554 0.122 0.000 2.901 190 T HA 0.433 4.781 4.350 -0.004 0.000 0.301 190 T C 0.129 174.926 174.700 0.161 0.000 1.012 190 T CA -0.297 61.948 62.100 0.240 0.000 1.135 190 T CB 1.210 70.273 68.868 0.326 0.000 0.936 190 T HN 0.181 nan 8.240 nan 0.000 0.539 191 V N 3.849 123.839 119.914 0.127 0.000 2.435 191 V HA 0.325 4.443 4.120 -0.004 0.000 0.290 191 V C 0.551 176.664 176.094 0.032 0.000 1.030 191 V CA -0.787 61.547 62.300 0.057 0.000 0.881 191 V CB 1.803 33.622 31.823 -0.007 0.000 0.983 191 V HN 0.958 nan 8.190 nan 0.000 0.445 192 T N 4.151 118.694 114.554 -0.018 0.000 2.743 192 T HA 0.370 4.718 4.350 -0.004 0.000 0.293 192 T C -0.170 174.419 174.700 -0.186 0.000 0.945 192 T CA -0.155 61.815 62.100 -0.217 0.000 1.030 192 T CB 0.404 69.196 68.868 -0.127 0.000 0.912 192 T HN 0.728 nan 8.240 nan 0.000 0.483 193 c N 5.070 123.529 118.600 -0.235 0.000 2.470 193 c HA 0.585 5.153 4.570 -0.004 0.000 0.341 193 c C -2.189 171.812 174.090 -0.148 0.000 1.190 193 c CA -1.890 54.357 56.329 -0.137 0.000 1.904 193 c CB 1.313 43.796 42.510 -0.045 0.000 2.354 193 c HN 0.598 nan 8.230 nan 0.000 0.509 194 P HA 0.126 nan 4.420 nan 0.000 0.265 194 P C 0.068 177.321 177.300 -0.079 0.000 1.187 194 P CA 0.643 63.687 63.100 -0.095 0.000 0.766 194 P CB 0.247 31.891 31.700 -0.095 0.000 0.820 195 G N 1.586 110.356 108.800 -0.050 0.000 2.414 195 G HA2 0.167 4.124 3.960 -0.004 0.000 0.236 195 G HA3 0.167 4.124 3.960 -0.004 0.000 0.236 195 G C 0.185 175.070 174.900 -0.025 0.000 1.293 195 G CA 0.014 45.105 45.100 -0.016 0.000 0.869 195 G HN 0.563 nan 8.290 nan 0.000 0.556 196 S N -0.080 115.622 115.700 0.003 0.000 3.635 196 S HA -0.193 4.275 4.470 -0.004 0.000 0.328 196 S C 1.039 175.579 174.600 -0.100 0.000 1.135 196 S CA 0.728 58.918 58.200 -0.017 0.000 0.942 196 S CB -1.685 61.502 63.200 -0.021 0.000 0.930 196 S HN 0.950 nan 8.310 nan 0.000 0.512 197 S N 2.060 117.667 115.700 -0.155 0.000 2.600 197 S HA 0.406 4.873 4.470 -0.004 0.000 0.265 197 S C 0.623 174.847 174.600 -0.627 0.000 1.325 197 S CA -0.550 57.400 58.200 -0.416 0.000 1.002 197 S CB 0.402 63.260 63.200 -0.570 0.000 0.921 197 S HN 0.505 nan 8.310 nan 0.000 0.554 198 N N -0.208 118.015 118.700 -0.795 0.000 2.402 198 N HA 0.590 5.328 4.740 -0.004 0.000 0.294 198 N C -1.469 173.384 175.510 -1.095 0.000 1.203 198 N CA -0.337 52.253 53.050 -0.768 0.000 0.838 198 N CB 1.136 39.386 38.487 -0.395 0.000 1.306 198 N HN 0.516 nan 8.380 nan 0.000 0.510 199 Y N -0.621 119.353 120.300 -0.543 0.000 2.644 199 Y HA 0.499 5.047 4.550 -0.003 0.000 0.338 199 Y C -0.028 175.727 175.900 -0.241 0.000 1.119 199 Y CA -0.982 56.863 58.100 -0.425 0.000 1.060 199 Y CB 1.991 40.097 38.460 -0.590 0.000 1.294 199 Y HN 0.227 nan 8.280 nan 0.000 0.472 200 R N 1.020 121.588 120.500 0.112 0.000 2.532 200 R HA 0.757 5.094 4.340 -0.004 0.000 0.297 200 R C -2.331 174.048 176.300 0.133 0.000 0.984 200 R CA -0.634 55.508 56.100 0.070 0.000 0.884 200 R CB 1.613 31.921 30.300 0.012 0.000 1.182 200 R HN 0.567 nan 8.270 nan 0.000 0.442 201 V N 3.790 123.705 119.914 0.001 0.000 2.347 201 V HA 0.355 4.472 4.120 -0.004 0.000 0.280 201 V C -0.305 175.587 176.094 -0.337 0.000 1.021 201 V CA -0.449 61.750 62.300 -0.168 0.000 0.847 201 V CB 1.698 33.312 31.823 -0.349 0.000 0.990 201 V HN 0.781 nan 8.190 nan 0.000 0.444 202 T N 5.958 120.352 114.554 -0.266 0.000 2.772 202 T HA 0.584 4.932 4.350 -0.004 0.000 0.288 202 T C -0.426 174.121 174.700 -0.255 0.000 0.994 202 T CA -0.186 61.772 62.100 -0.237 0.000 0.951 202 T CB 0.420 69.250 68.868 -0.063 0.000 0.933 202 T HN 0.247 nan 8.240 nan 0.000 0.447 203 F N 1.029 120.994 119.950 0.025 0.000 2.412 203 F HA 0.317 4.842 4.527 -0.004 0.000 0.348 203 F C 1.308 177.103 175.800 -0.008 0.000 1.102 203 F CA -1.297 56.709 58.000 0.011 0.000 1.196 203 F CB -0.021 38.971 39.000 -0.014 0.000 1.144 203 F HN 0.671 nan 8.300 nan 0.000 0.541 204 c N 3.343 122.069 118.600 0.211 0.000 3.896 204 c HA -0.136 4.431 4.570 -0.004 0.000 0.300 204 c C -0.799 173.345 174.090 0.090 0.000 1.322 204 c CA -0.593 55.812 56.329 0.127 0.000 2.130 204 c CB -2.278 40.254 42.510 0.036 0.000 1.363 204 c HN 0.694 nan 8.230 nan 0.000 0.642 205 P HA -0.122 nan 4.420 nan 0.000 0.220 205 P C 1.334 178.670 177.300 0.060 0.000 1.148 205 P CA 2.579 65.719 63.100 0.067 0.000 0.803 205 P CB -0.149 31.595 31.700 0.073 0.000 0.782 206 T N -4.399 110.199 114.554 0.074 0.000 3.107 206 T HA 0.578 4.926 4.350 -0.004 0.000 0.249 206 T C 0.636 175.370 174.700 0.056 0.000 1.096 206 T CA 0.205 62.343 62.100 0.063 0.000 1.012 206 T CB -0.055 68.856 68.868 0.071 0.000 0.977 206 T HN 0.199 nan 8.240 nan 0.000 0.527 207 A N 0.000 122.852 122.820 0.054 0.000 2.254 207 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.065 52.037 0.046 0.000 0.836 207 A CB 0.000 19.039 19.000 0.065 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486