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 1ist_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQVYFDVEAD GQPIGRVVFK LYNDIVPKTA ENFRALCTGE KGFGYAGSPF DATA SEQUENCE HRVIPDFMLQ GGDFTAGNGT GGKSIYGGKF PDENFKKHHD RPGLLSMANA DATA SEQUENCE GPNTNGSQFF ITTVPCPWLD GKHVVFGEVV DGYDIVKKVE SLGSPSGATK DATA SEQUENCE ARIVVAKSGE L 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.082 0.000 1.055 2 S CA 0.000 58.243 58.200 0.071 0.000 1.107 2 S CB 0.000 63.246 63.200 0.076 0.000 0.593 3 Q N 1.417 121.271 119.800 0.090 0.000 2.322 3 Q HA 0.721 5.061 4.340 -0.001 0.000 0.265 3 Q C -0.380 175.717 176.000 0.161 0.000 0.985 3 Q CA -0.918 54.953 55.803 0.115 0.000 0.849 3 Q CB 2.140 30.933 28.738 0.092 0.000 1.274 3 Q HN 0.681 nan 8.270 nan 0.000 0.449 4 V N -0.398 119.643 119.914 0.211 0.000 3.046 4 V HA 0.786 4.905 4.120 -0.001 0.000 0.316 4 V C -1.045 175.233 176.094 0.307 0.000 1.104 4 V CA -0.972 61.462 62.300 0.223 0.000 1.006 4 V CB 1.327 33.263 31.823 0.188 0.000 1.058 4 V HN 0.782 nan 8.190 nan 0.000 0.440 5 Y N -0.838 119.562 120.300 0.166 0.000 2.588 5 Y HA 0.823 5.373 4.550 -0.001 0.000 0.343 5 Y C -1.486 174.656 175.900 0.402 0.000 1.065 5 Y CA -1.969 56.217 58.100 0.143 0.000 1.038 5 Y CB 1.889 40.398 38.460 0.081 0.000 1.297 5 Y HN 0.599 nan 8.280 nan 0.000 0.467 6 F N 2.055 122.190 119.950 0.308 0.000 2.467 6 F HA 0.306 4.833 4.527 0.000 0.000 0.336 6 F C -0.676 175.298 175.800 0.291 0.000 1.123 6 F CA -1.111 57.046 58.000 0.263 0.000 0.964 6 F CB 1.669 40.875 39.000 0.343 0.000 1.136 6 F HN 0.508 nan 8.300 nan 0.000 0.447 7 D N 3.697 124.349 120.400 0.420 0.000 2.347 7 D HA 0.305 4.944 4.640 -0.001 0.000 0.235 7 D C -0.347 176.075 176.300 0.204 0.000 1.149 7 D CA 0.078 54.242 54.000 0.274 0.000 0.850 7 D CB 2.074 43.010 40.800 0.227 0.000 1.061 7 D HN 0.033 nan 8.370 nan 0.000 0.487 8 V N 2.616 122.655 119.914 0.209 0.000 2.612 8 V HA 0.423 4.542 4.120 -0.001 0.000 0.301 8 V C 0.333 176.509 176.094 0.136 0.000 1.046 8 V CA -0.647 61.778 62.300 0.208 0.000 0.946 8 V CB 1.927 33.907 31.823 0.262 0.000 1.003 8 V HN 0.382 nan 8.190 nan 0.000 0.459 9 E N 1.592 121.867 120.200 0.125 0.000 2.314 9 E HA 0.733 5.083 4.350 -0.001 0.000 0.272 9 E C -1.046 175.606 176.600 0.087 0.000 0.884 9 E CA -0.793 55.660 56.400 0.087 0.000 0.753 9 E CB 2.422 32.163 29.700 0.068 0.000 1.213 9 E HN 0.824 nan 8.360 nan 0.000 0.432 10 A N 2.631 125.490 122.820 0.064 0.000 2.304 10 A HA 0.398 4.718 4.320 -0.001 0.000 0.314 10 A C -0.449 177.162 177.584 0.044 0.000 1.187 10 A CA -0.566 51.505 52.037 0.056 0.000 0.810 10 A CB 0.438 19.462 19.000 0.041 0.000 1.183 10 A HN 0.740 nan 8.150 nan 0.000 0.487 11 D N 2.101 122.527 120.400 0.044 0.000 2.755 11 D HA -0.217 4.423 4.640 -0.001 0.000 0.227 11 D C 1.335 177.654 176.300 0.032 0.000 1.211 11 D CA 2.464 56.485 54.000 0.035 0.000 0.663 11 D CB -0.961 39.856 40.800 0.029 0.000 0.983 11 D HN 1.776 nan 8.370 nan 0.000 0.407 12 G N -0.275 108.546 108.800 0.035 0.000 2.284 12 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.261 12 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.261 12 G C 0.285 175.204 174.900 0.032 0.000 0.997 12 G CA 0.380 45.499 45.100 0.031 0.000 0.621 12 G HN 0.469 nan 8.290 nan 0.000 0.534 13 Q N 1.488 121.308 119.800 0.033 0.000 2.274 13 Q HA 0.346 4.686 4.340 -0.001 0.000 0.256 13 Q C -2.351 173.671 176.000 0.037 0.000 0.927 13 Q CA -1.653 54.168 55.803 0.030 0.000 0.939 13 Q CB 1.854 30.607 28.738 0.025 0.000 1.201 13 Q HN 0.308 nan 8.270 nan 0.000 0.426 14 P HA 0.067 nan 4.420 nan 0.000 0.271 14 P C 0.206 177.528 177.300 0.037 0.000 1.226 14 P CA 0.358 63.483 63.100 0.042 0.000 0.765 14 P CB 0.687 32.410 31.700 0.039 0.000 0.835 15 I N 1.507 122.104 120.570 0.046 0.000 2.556 15 I HA 0.263 4.433 4.170 -0.001 0.000 0.251 15 I C 1.302 177.437 176.117 0.031 0.000 1.105 15 I CA 0.859 62.179 61.300 0.034 0.000 1.436 15 I CB -0.195 37.825 38.000 0.034 0.000 1.139 15 I HN 0.524 nan 8.210 nan 0.000 0.438 16 G N 0.918 109.747 108.800 0.049 0.000 2.352 16 G HA2 0.149 4.109 3.960 -0.001 0.000 0.302 16 G HA3 0.149 4.109 3.960 -0.001 0.000 0.302 16 G C -1.477 173.467 174.900 0.074 0.000 1.370 16 G CA -0.928 44.197 45.100 0.042 0.000 0.918 16 G HN 0.090 nan 8.290 nan 0.000 0.610 17 R N 0.055 120.587 120.500 0.053 0.000 2.265 17 R HA 0.645 4.984 4.340 -0.001 0.000 0.319 17 R C -0.625 175.687 176.300 0.019 0.000 1.006 17 R CA -0.513 55.635 56.100 0.079 0.000 0.880 17 R CB 1.322 31.636 30.300 0.023 0.000 1.077 17 R HN 0.396 nan 8.270 nan 0.000 0.454 18 V N 5.618 125.550 119.914 0.030 0.000 2.427 18 V HA 0.332 4.451 4.120 -0.001 0.000 0.286 18 V C -0.268 175.602 176.094 -0.375 0.000 1.034 18 V CA -0.671 61.508 62.300 -0.201 0.000 0.893 18 V CB 1.647 33.319 31.823 -0.252 0.000 0.982 18 V HN 0.515 nan 8.190 nan 0.000 0.452 19 V N 5.474 125.133 119.914 -0.425 0.000 2.459 19 V HA 0.589 4.709 4.120 -0.001 0.000 0.295 19 V C -0.690 175.121 176.094 -0.472 0.000 1.029 19 V CA -0.529 61.577 62.300 -0.323 0.000 0.874 19 V CB 1.468 33.225 31.823 -0.111 0.000 0.985 19 V HN 0.680 nan 8.190 nan 0.000 0.438 20 F N 3.246 123.162 119.950 -0.058 0.000 2.520 20 F HA 0.585 5.112 4.527 -0.001 0.000 0.322 20 F C 0.198 175.935 175.800 -0.106 0.000 1.103 20 F CA -0.904 57.016 58.000 -0.133 0.000 0.926 20 F CB 1.859 40.716 39.000 -0.238 0.000 1.154 20 F HN 0.398 nan 8.300 nan 0.000 0.453 21 K N 4.331 124.763 120.400 0.054 0.000 2.185 21 K HA 0.626 4.945 4.320 -0.001 0.000 0.269 21 K C -1.546 174.951 176.600 -0.173 0.000 0.987 21 K CA -0.380 55.903 56.287 -0.006 0.000 0.865 21 K CB 1.305 33.816 32.500 0.019 0.000 1.090 21 K HN 0.791 nan 8.250 nan 0.000 0.450 22 L N 4.106 125.275 121.223 -0.091 0.000 2.307 22 L HA 0.305 4.645 4.340 -0.001 0.000 0.282 22 L C -0.081 176.796 176.870 0.013 0.000 1.051 22 L CA -1.109 53.654 54.840 -0.130 0.000 0.804 22 L CB 0.831 42.914 42.059 0.040 0.000 1.197 22 L HN 0.639 nan 8.230 nan 0.000 0.431 23 Y N 2.945 123.263 120.300 0.029 0.000 2.889 23 Y HA -0.040 4.510 4.550 0.000 0.000 0.367 23 Y C 1.484 177.403 175.900 0.032 0.000 1.197 23 Y CA -0.868 57.242 58.100 0.017 0.000 1.993 23 Y CB -0.451 38.006 38.460 -0.004 0.000 2.112 23 Y HN 0.684 nan 8.280 nan 0.000 0.413 24 N N 0.381 119.183 118.700 0.170 0.000 2.520 24 N HA -0.173 4.566 4.740 -0.001 0.000 0.185 24 N C 0.563 176.117 175.510 0.074 0.000 1.068 24 N CA 1.133 54.246 53.050 0.105 0.000 0.911 24 N CB -0.144 38.392 38.487 0.081 0.000 0.961 24 N HN 0.560 nan 8.380 nan 0.000 0.446 25 D N -0.391 120.053 120.400 0.073 0.000 2.368 25 D HA 0.118 4.758 4.640 -0.001 0.000 0.218 25 D C 1.251 177.564 176.300 0.021 0.000 1.112 25 D CA -0.277 53.745 54.000 0.036 0.000 0.834 25 D CB -0.081 40.734 40.800 0.025 0.000 0.953 25 D HN 0.391 nan 8.370 nan 0.000 0.505 26 I N -0.384 120.209 120.570 0.039 0.000 4.228 26 I HA 0.018 4.187 4.170 -0.001 0.000 0.298 26 I C 0.211 176.343 176.117 0.026 0.000 1.206 26 I CA 0.122 61.428 61.300 0.010 0.000 1.322 26 I CB 1.273 39.254 38.000 -0.032 0.000 1.411 26 I HN -0.110 nan 8.210 nan 0.000 0.454 27 V N -1.118 118.839 119.914 0.072 0.000 2.384 27 V HA 0.370 4.490 4.120 -0.001 0.000 0.257 27 V C -2.048 174.085 176.094 0.064 0.000 0.969 27 V CA -1.179 61.160 62.300 0.065 0.000 0.910 27 V CB 0.161 32.047 31.823 0.105 0.000 1.150 27 V HN -0.056 nan 8.190 nan 0.000 0.481 28 P HA -0.168 nan 4.420 nan 0.000 0.216 28 P C 1.449 178.756 177.300 0.013 0.000 1.153 28 P CA 1.495 64.610 63.100 0.025 0.000 0.848 28 P CB 0.585 32.289 31.700 0.006 0.000 0.787 29 K N -0.388 120.001 120.400 -0.019 0.000 2.103 29 K HA -0.051 4.269 4.320 -0.001 0.000 0.204 29 K C 1.858 178.448 176.600 -0.016 0.000 1.052 29 K CA 1.507 57.752 56.287 -0.069 0.000 0.945 29 K CB -0.344 32.030 32.500 -0.211 0.000 0.722 29 K HN 0.008 nan 8.250 nan 0.000 0.443 30 T N 0.709 115.298 114.554 0.059 0.000 2.812 30 T HA -0.022 4.327 4.350 -0.001 0.000 0.264 30 T C 1.921 176.559 174.700 -0.104 0.000 1.042 30 T CA 1.134 63.276 62.100 0.071 0.000 1.140 30 T CB -0.207 68.697 68.868 0.061 0.000 0.870 30 T HN 0.365 nan 8.240 nan 0.000 0.445 31 A N 1.513 124.326 122.820 -0.010 0.000 1.933 31 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 31 A C 2.219 179.839 177.584 0.061 0.000 1.175 31 A CA 1.890 53.961 52.037 0.056 0.000 0.628 31 A CB -0.527 18.535 19.000 0.104 0.000 0.814 31 A HN 0.438 nan 8.150 nan 0.000 0.444 32 E N 0.636 120.855 120.200 0.031 0.000 2.072 32 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 32 E C 1.808 178.364 176.600 -0.073 0.000 0.985 32 E CA 1.540 57.942 56.400 0.003 0.000 0.801 32 E CB -0.471 29.247 29.700 0.031 0.000 0.750 32 E HN 0.603 nan 8.360 nan 0.000 0.452 33 N N -0.649 117.990 118.700 -0.101 0.000 2.036 33 N HA -0.217 4.522 4.740 -0.001 0.000 0.195 33 N C 1.662 177.110 175.510 -0.103 0.000 1.037 33 N CA 1.808 54.735 53.050 -0.205 0.000 0.855 33 N CB -0.595 37.826 38.487 -0.110 0.000 1.033 33 N HN 0.261 nan 8.380 nan 0.000 0.423 34 F N 1.160 121.021 119.950 -0.149 0.000 2.134 34 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 34 F C 2.658 178.435 175.800 -0.037 0.000 1.097 34 F CA 1.298 59.272 58.000 -0.043 0.000 1.264 34 F CB -0.218 38.735 39.000 -0.079 0.000 1.001 34 F HN 0.043 nan 8.300 nan 0.000 0.479 35 R N 0.439 120.971 120.500 0.054 0.000 2.070 35 R HA -0.168 4.172 4.340 -0.001 0.000 0.233 35 R C 2.344 178.542 176.300 -0.170 0.000 1.137 35 R CA 1.437 57.523 56.100 -0.024 0.000 0.945 35 R CB -0.778 29.530 30.300 0.014 0.000 0.845 35 R HN 0.343 nan 8.270 nan 0.000 0.430 36 A N 1.253 123.945 122.820 -0.214 0.000 1.940 36 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 36 A C 2.266 179.582 177.584 -0.446 0.000 1.176 36 A CA 1.204 53.056 52.037 -0.309 0.000 0.631 36 A CB -0.494 18.306 19.000 -0.333 0.000 0.814 36 A HN 0.366 nan 8.150 nan 0.000 0.446 37 L N -1.103 119.802 121.223 -0.531 0.000 2.217 37 L HA -0.190 4.150 4.340 -0.001 0.000 0.211 37 L C 2.582 179.047 176.870 -0.674 0.000 1.107 37 L CA 0.785 55.147 54.840 -0.797 0.000 0.783 37 L CB -0.595 40.764 42.059 -1.165 0.000 0.919 37 L HN 0.487 nan 8.230 nan 0.000 0.442 38 C N -0.379 118.667 119.300 -0.423 0.000 2.446 38 C HA -0.138 4.321 4.460 -0.001 0.000 0.277 38 C C 3.050 177.905 174.990 -0.225 0.000 1.275 38 C CA 1.561 60.461 59.018 -0.197 0.000 1.727 38 C CB -0.866 26.782 27.740 -0.155 0.000 2.010 38 C HN 0.652 nan 8.230 nan 0.000 0.486 39 T N -2.236 112.172 114.554 -0.244 0.000 3.023 39 T HA 0.211 4.561 4.350 -0.001 0.000 0.266 39 T C 1.635 176.192 174.700 -0.237 0.000 1.093 39 T CA 1.478 63.454 62.100 -0.207 0.000 1.129 39 T CB -0.409 68.358 68.868 -0.169 0.000 0.899 39 T HN 0.964 nan 8.240 nan 0.000 0.491 40 G N 2.371 110.972 108.800 -0.332 0.000 2.166 40 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.260 40 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.260 40 G C 0.667 175.365 174.900 -0.337 0.000 0.986 40 G CA 0.718 45.598 45.100 -0.367 0.000 0.683 40 G HN 0.820 nan 8.290 nan 0.000 0.527 41 E N -0.424 119.592 120.200 -0.307 0.000 2.267 41 E HA -0.103 4.247 4.350 -0.001 0.000 0.197 41 E C 1.867 178.289 176.600 -0.296 0.000 0.998 41 E CA 1.207 57.457 56.400 -0.248 0.000 0.830 41 E CB -0.137 29.439 29.700 -0.206 0.000 0.751 41 E HN 0.304 nan 8.360 nan 0.000 0.491 42 K N -0.041 120.076 120.400 -0.471 0.000 2.525 42 K HA 0.103 4.422 4.320 -0.001 0.000 0.192 42 K C 1.092 177.434 176.600 -0.430 0.000 1.029 42 K CA 0.756 56.715 56.287 -0.546 0.000 1.029 42 K CB 0.154 32.036 32.500 -1.031 0.000 0.814 42 K HN 0.412 nan 8.250 nan 0.000 0.503 43 G N 0.180 108.787 108.800 -0.321 0.000 2.176 43 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.253 43 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.253 43 G C 0.039 174.906 174.900 -0.054 0.000 0.979 43 G CA 0.476 45.501 45.100 -0.126 0.000 0.641 43 G HN 0.352 nan 8.290 nan 0.000 0.530 44 F N -1.934 117.870 119.950 -0.244 0.000 2.645 44 F HA 0.870 5.397 4.527 -0.000 0.000 0.310 44 F C 0.380 175.791 175.800 -0.648 0.000 1.102 44 F CA -0.566 57.207 58.000 -0.378 0.000 0.952 44 F CB 1.290 40.110 39.000 -0.301 0.000 1.326 44 F HN 1.101 nan 8.300 nan 0.000 0.456 45 G N 0.303 108.646 108.800 -0.760 0.000 2.333 45 G HA2 0.162 4.121 3.960 -0.001 0.000 0.288 45 G HA3 0.162 4.121 3.960 -0.001 0.000 0.288 45 G C -1.387 173.097 174.900 -0.693 0.000 1.286 45 G CA -0.608 43.910 45.100 -0.969 0.000 0.865 45 G HN 0.627 nan 8.290 nan 0.000 0.506 46 Y N 0.809 120.910 120.300 -0.333 0.000 2.516 46 Y HA 0.463 5.012 4.550 -0.001 0.000 0.291 46 Y C 2.299 178.075 175.900 -0.207 0.000 1.131 46 Y CA 0.230 58.214 58.100 -0.193 0.000 1.281 46 Y CB -0.535 37.787 38.460 -0.231 0.000 1.013 46 Y HN 0.690 nan 8.280 nan 0.000 0.554 47 A N 0.447 123.227 122.820 -0.067 0.000 2.548 47 A HA 0.391 4.711 4.320 -0.001 0.000 0.247 47 A C 1.669 179.234 177.584 -0.032 0.000 1.067 47 A CA 0.961 52.956 52.037 -0.071 0.000 0.757 47 A CB -0.887 18.070 19.000 -0.070 0.000 0.996 47 A HN 0.907 nan 8.150 nan 0.000 0.504 48 G N 1.553 110.333 108.800 -0.034 0.000 2.195 48 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.246 48 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.246 48 G C 0.566 175.466 174.900 0.000 0.000 0.984 48 G CA 0.778 45.874 45.100 -0.007 0.000 0.633 48 G HN 2.197 nan 8.290 nan 0.000 0.525 49 S N 1.359 117.055 115.700 -0.008 0.000 2.586 49 S HA 0.773 5.243 4.470 -0.001 0.000 0.274 49 S C -1.921 172.614 174.600 -0.107 0.000 1.281 49 S CA -0.853 57.351 58.200 0.006 0.000 1.035 49 S CB 2.800 66.081 63.200 0.136 0.000 0.962 49 S HN 0.344 nan 8.310 nan 0.000 0.512 50 P HA 0.343 nan 4.420 nan 0.000 0.278 50 P C -1.162 176.047 177.300 -0.152 0.000 1.258 50 P CA -0.760 62.307 63.100 -0.055 0.000 0.811 50 P CB 0.338 32.062 31.700 0.040 0.000 1.063 51 F N 1.916 121.893 119.950 0.045 0.000 2.406 51 F HA 0.121 4.647 4.527 -0.001 0.000 0.358 51 F C 2.143 177.937 175.800 -0.010 0.000 1.161 51 F CA -0.128 57.872 58.000 -0.000 0.000 1.185 51 F CB 0.153 39.156 39.000 0.004 0.000 1.421 51 F HN 0.420 nan 8.300 nan 0.000 0.576 52 H N 2.115 121.226 119.070 0.069 0.000 2.548 52 H HA 0.123 4.679 4.556 -0.001 0.000 0.268 52 H C 0.372 175.724 175.328 0.041 0.000 0.975 52 H CA 0.152 56.224 56.048 0.040 0.000 1.195 52 H CB 0.243 30.005 29.762 -0.000 0.000 1.397 52 H HN 0.509 nan 8.280 nan 0.000 0.572 53 R N 0.646 120.899 120.500 -0.412 0.000 2.549 53 R HA 0.402 4.741 4.340 -0.001 0.000 0.291 53 R C -2.313 173.868 176.300 -0.198 0.000 1.164 53 R CA -0.411 55.518 56.100 -0.285 0.000 0.973 53 R CB 1.487 31.566 30.300 -0.369 0.000 1.210 53 R HN -0.009 nan 8.270 nan 0.000 0.422 54 V N 6.727 126.578 119.914 -0.104 0.000 2.350 54 V HA 0.454 4.574 4.120 -0.001 0.000 0.285 54 V C -0.018 176.051 176.094 -0.043 0.000 1.014 54 V CA -0.555 61.696 62.300 -0.082 0.000 0.831 54 V CB 1.428 33.210 31.823 -0.067 0.000 1.000 54 V HN 0.658 nan 8.190 nan 0.000 0.433 55 I N 6.644 127.195 120.570 -0.032 0.000 2.359 55 I HA 0.371 4.541 4.170 -0.001 0.000 0.284 55 I C -2.551 173.616 176.117 0.084 0.000 1.018 55 I CA -2.063 59.271 61.300 0.058 0.000 1.173 55 I CB 2.147 40.256 38.000 0.182 0.000 1.326 55 I HN 0.343 nan 8.210 nan 0.000 0.462 56 P HA 0.045 nan 4.420 nan 0.000 0.268 56 P C -0.296 177.068 177.300 0.107 0.000 1.205 56 P CA 0.314 63.450 63.100 0.059 0.000 0.771 56 P CB 0.332 32.052 31.700 0.034 0.000 0.858 57 D N 0.180 120.648 120.400 0.113 0.000 2.911 57 D HA -0.245 4.395 4.640 -0.001 0.000 0.227 57 D C -0.024 176.432 176.300 0.261 0.000 1.164 57 D CA 1.156 55.245 54.000 0.150 0.000 0.782 57 D CB -1.398 39.463 40.800 0.101 0.000 1.094 57 D HN 0.501 nan 8.370 nan 0.000 0.425 58 F N -0.648 119.338 119.950 0.059 0.000 1.855 58 F HA 0.313 4.840 4.527 -0.001 0.000 0.228 58 F C -0.091 175.744 175.800 0.058 0.000 1.236 58 F CA -0.229 57.816 58.000 0.075 0.000 1.308 58 F CB 0.484 39.510 39.000 0.042 0.000 1.877 58 F HN -0.042 nan 8.300 nan 0.000 0.272 59 M N 0.988 120.490 119.600 -0.164 0.000 2.895 59 M HA 0.482 4.962 4.480 -0.001 0.000 0.271 59 M C -2.491 173.696 176.300 -0.188 0.000 1.174 59 M CA -0.717 54.438 55.300 -0.241 0.000 0.816 59 M CB 2.137 34.417 32.600 -0.533 0.000 1.647 59 M HN -0.067 nan 8.290 nan 0.000 0.506 60 L N 1.806 122.976 121.223 -0.087 0.000 2.298 60 L HA 0.627 4.967 4.340 -0.001 0.000 0.284 60 L C -0.712 176.179 176.870 0.036 0.000 1.013 60 L CA 0.157 54.956 54.840 -0.068 0.000 0.824 60 L CB 1.649 43.625 42.059 -0.137 0.000 1.221 60 L HN 0.796 nan 8.230 nan 0.000 0.418 61 Q N 1.631 121.395 119.800 -0.060 0.000 2.293 61 Q HA 0.765 5.105 4.340 -0.001 0.000 0.261 61 Q C -0.352 175.521 176.000 -0.211 0.000 0.960 61 Q CA -0.366 55.344 55.803 -0.155 0.000 0.882 61 Q CB 1.830 30.392 28.738 -0.293 0.000 1.275 61 Q HN 0.801 nan 8.270 nan 0.000 0.445 62 G N 0.309 108.801 108.800 -0.513 0.000 2.947 62 G HA2 0.559 4.519 3.960 -0.001 0.000 0.293 62 G HA3 0.559 4.519 3.960 -0.001 0.000 0.293 62 G C 0.134 174.686 174.900 -0.581 0.000 1.243 62 G CA -0.204 44.569 45.100 -0.545 0.000 0.802 62 G HN 1.100 nan 8.290 nan 0.000 0.560 63 G N -0.701 107.953 108.800 -0.243 0.000 2.176 63 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.253 63 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.253 63 G C 0.146 175.276 174.900 0.383 0.000 0.979 63 G CA 0.731 46.044 45.100 0.355 0.000 0.641 63 G HN 0.889 nan 8.290 nan 0.000 0.530 64 D N 0.757 121.224 120.400 0.111 0.000 2.483 64 D HA 0.421 5.060 4.640 -0.001 0.000 0.220 64 D C 1.411 177.693 176.300 -0.030 0.000 1.173 64 D CA -0.866 53.097 54.000 -0.060 0.000 0.964 64 D CB -0.700 39.966 40.800 -0.223 0.000 1.046 64 D HN 0.375 nan 8.370 nan 0.000 0.517 65 F N 1.144 121.141 119.950 0.078 0.000 2.797 65 F HA 0.155 4.681 4.527 -0.001 0.000 0.302 65 F C 1.636 177.433 175.800 -0.005 0.000 1.130 65 F CA 0.174 58.201 58.000 0.045 0.000 1.387 65 F CB -0.372 38.670 39.000 0.071 0.000 1.107 65 F HN 0.139 nan 8.300 nan 0.000 0.577 66 T N -2.507 111.782 114.554 -0.441 0.000 3.004 66 T HA 0.416 4.765 4.350 -0.001 0.000 0.243 66 T C 1.723 176.339 174.700 -0.141 0.000 1.020 66 T CA 0.707 62.649 62.100 -0.263 0.000 1.145 66 T CB -0.359 68.293 68.868 -0.361 0.000 0.876 66 T HN 0.229 nan 8.240 nan 0.000 0.449 67 A N 0.107 122.831 122.820 -0.160 0.000 2.358 67 A HA 0.690 5.010 4.320 -0.001 0.000 0.223 67 A C 1.987 179.510 177.584 -0.103 0.000 1.218 67 A CA 0.697 52.665 52.037 -0.115 0.000 0.942 67 A CB -0.403 18.523 19.000 -0.122 0.000 1.005 67 A HN 1.379 nan 8.150 nan 0.000 0.514 68 G N 1.015 109.743 108.800 -0.121 0.000 2.168 68 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.263 68 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.263 68 G C 0.341 175.164 174.900 -0.128 0.000 0.977 68 G CA 1.118 46.162 45.100 -0.093 0.000 0.659 68 G HN 1.125 nan 8.290 nan 0.000 0.533 69 N N -1.309 117.263 118.700 -0.214 0.000 2.143 69 N HA 0.443 5.183 4.740 -0.001 0.000 0.222 69 N C 1.457 176.718 175.510 -0.415 0.000 1.264 69 N CA 0.966 53.897 53.050 -0.199 0.000 0.897 69 N CB 0.284 38.722 38.487 -0.082 0.000 1.092 69 N HN 1.479 nan 8.380 nan 0.000 0.516 70 G N -0.251 108.132 108.800 -0.694 0.000 2.201 70 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.212 70 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.212 70 G C 0.907 175.680 174.900 -0.212 0.000 0.994 70 G CA 0.532 45.294 45.100 -0.565 0.000 0.644 70 G HN 0.628 nan 8.290 nan 0.000 0.508 71 T N -1.470 112.978 114.554 -0.177 0.000 3.065 71 T HA 0.556 4.906 4.350 -0.001 0.000 0.252 71 T C 1.430 176.059 174.700 -0.118 0.000 1.099 71 T CA 1.357 63.393 62.100 -0.107 0.000 1.063 71 T CB 0.847 69.665 68.868 -0.084 0.000 0.948 71 T HN 1.330 nan 8.240 nan 0.000 0.506 72 G N -0.090 108.608 108.800 -0.169 0.000 3.135 72 G HA2 0.630 4.590 3.960 -0.001 0.000 0.159 72 G HA3 0.630 4.590 3.960 -0.001 0.000 0.159 72 G C 0.243 174.996 174.900 -0.244 0.000 1.244 72 G CA -0.435 44.544 45.100 -0.201 0.000 0.965 72 G HN 1.098 nan 8.290 nan 0.000 0.599 73 G N -1.065 107.476 108.800 -0.432 0.000 2.733 73 G HA2 0.374 4.333 3.960 -0.001 0.000 0.686 73 G HA3 0.374 4.333 3.960 -0.001 0.000 0.686 73 G C -0.509 174.204 174.900 -0.311 0.000 1.373 73 G CA 0.218 44.932 45.100 -0.643 0.000 0.838 73 G HN 1.361 nan 8.290 nan 0.000 0.588 74 K N -0.935 119.355 120.400 -0.184 0.000 2.532 74 K HA 0.820 5.139 4.320 -0.001 0.000 0.265 74 K C 0.328 177.090 176.600 0.270 0.000 0.948 74 K CA -0.334 55.984 56.287 0.050 0.000 0.842 74 K CB 1.683 34.155 32.500 -0.046 0.000 1.392 74 K HN 1.440 nan 8.250 nan 0.000 0.436 75 S N 0.691 116.544 115.700 0.255 0.000 2.661 75 S HA 0.221 4.690 4.470 -0.001 0.000 0.265 75 S C 1.354 176.008 174.600 0.091 0.000 1.225 75 S CA -0.620 57.718 58.200 0.230 0.000 0.986 75 S CB 0.028 63.447 63.200 0.365 0.000 1.008 75 S HN 0.813 nan 8.310 nan 0.000 0.565 76 I N -2.463 117.949 120.570 -0.264 0.000 3.564 76 I HA 0.174 4.344 4.170 -0.001 0.000 0.294 76 I C 0.357 176.236 176.117 -0.396 0.000 1.289 76 I CA 0.385 61.479 61.300 -0.343 0.000 1.325 76 I CB -0.524 37.112 38.000 -0.606 0.000 1.039 76 I HN 0.511 nan 8.210 nan 0.000 0.474 77 Y N 2.266 122.567 120.300 0.002 0.000 2.493 77 Y HA 0.545 5.094 4.550 -0.001 0.000 0.275 77 Y C 1.620 177.544 175.900 0.041 0.000 1.183 77 Y CA -0.215 57.873 58.100 -0.021 0.000 1.258 77 Y CB -0.118 38.281 38.460 -0.103 0.000 1.108 77 Y HN 0.405 nan 8.280 nan 0.000 0.521 78 G N -0.372 108.513 108.800 0.142 0.000 3.110 78 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.238 78 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.238 78 G C 0.770 175.734 174.900 0.107 0.000 1.647 78 G CA -0.311 44.854 45.100 0.110 0.000 1.146 78 G HN 0.616 nan 8.290 nan 0.000 0.545 79 G N 0.670 109.546 108.800 0.126 0.000 3.227 79 G HA2 0.543 4.503 3.960 -0.001 0.000 0.171 79 G HA3 0.543 4.503 3.960 -0.001 0.000 0.171 79 G C -0.011 175.006 174.900 0.195 0.000 1.463 79 G CA 0.323 45.492 45.100 0.115 0.000 1.016 79 G HN 0.693 nan 8.290 nan 0.000 0.594 80 K N 0.342 120.837 120.400 0.158 0.000 2.202 80 K HA 0.360 4.680 4.320 -0.001 0.000 0.264 80 K C -0.817 175.940 176.600 0.262 0.000 1.010 80 K CA -0.084 56.308 56.287 0.175 0.000 0.940 80 K CB 1.090 33.629 32.500 0.066 0.000 0.983 80 K HN 0.463 nan 8.250 nan 0.000 0.475 81 F N -1.213 118.796 119.950 0.098 0.000 2.598 81 F HA 0.597 5.124 4.527 -0.001 0.000 0.327 81 F C -2.789 173.024 175.800 0.022 0.000 1.057 81 F CA -3.338 54.697 58.000 0.059 0.000 0.957 81 F CB 0.724 39.772 39.000 0.080 0.000 1.278 81 F HN 0.234 nan 8.300 nan 0.000 0.484 82 P HA 0.035 nan 4.420 nan 0.000 0.269 82 P C -1.028 176.218 177.300 -0.090 0.000 1.215 82 P CA -0.016 63.079 63.100 -0.008 0.000 0.780 82 P CB 0.492 32.210 31.700 0.029 0.000 0.898 83 D N 1.801 122.127 120.400 -0.123 0.000 2.371 83 D HA -0.033 4.607 4.640 -0.001 0.000 0.256 83 D C 1.098 177.242 176.300 -0.261 0.000 1.193 83 D CA 0.340 54.196 54.000 -0.240 0.000 0.881 83 D CB 0.758 41.412 40.800 -0.244 0.000 1.143 83 D HN 0.509 nan 8.370 nan 0.000 0.473 84 E N 2.433 122.494 120.200 -0.232 0.000 2.028 84 E HA -0.161 4.188 4.350 -0.001 0.000 0.190 84 E C 0.052 176.515 176.600 -0.229 0.000 0.984 84 E CA 0.914 57.228 56.400 -0.144 0.000 0.800 84 E CB 0.355 30.029 29.700 -0.043 0.000 0.758 84 E HN 0.673 nan 8.360 nan 0.000 0.448 85 N N -3.148 115.325 118.700 -0.378 0.000 3.261 85 N HA 0.132 4.871 4.740 -0.001 0.000 0.248 85 N C -1.335 173.852 175.510 -0.539 0.000 1.498 85 N CA -0.677 52.144 53.050 -0.381 0.000 0.884 85 N CB 0.102 38.509 38.487 -0.133 0.000 1.428 85 N HN -0.083 nan 8.380 nan 0.000 0.517 86 F N -0.489 119.456 119.950 -0.009 0.000 2.841 86 F HA 0.475 5.002 4.527 -0.001 0.000 0.358 86 F C 1.025 176.748 175.800 -0.128 0.000 1.261 86 F CA -0.699 57.280 58.000 -0.035 0.000 1.233 86 F CB 0.701 39.707 39.000 0.010 0.000 1.008 86 F HN 0.312 nan 8.300 nan 0.000 0.507 87 K N 0.165 120.554 120.400 -0.017 0.000 2.148 87 K HA 0.000 4.320 4.320 -0.001 0.000 0.204 87 K C 0.831 177.264 176.600 -0.279 0.000 1.050 87 K CA 0.803 57.026 56.287 -0.106 0.000 0.942 87 K CB 0.004 32.463 32.500 -0.069 0.000 0.724 87 K HN 0.079 nan 8.250 nan 0.000 0.446 88 K N 1.465 121.710 120.400 -0.259 0.000 2.172 88 K HA 0.196 4.516 4.320 -0.001 0.000 0.276 88 K C -0.277 176.081 176.600 -0.404 0.000 1.013 88 K CA -0.259 55.853 56.287 -0.291 0.000 0.913 88 K CB 0.875 33.285 32.500 -0.149 0.000 1.055 88 K HN 0.166 nan 8.250 nan 0.000 0.461 89 H N -0.066 118.989 119.070 -0.024 0.000 2.525 89 H HA 0.247 4.802 4.556 -0.001 0.000 0.340 89 H C -0.391 174.887 175.328 -0.082 0.000 1.168 89 H CA -0.620 55.428 56.048 -0.001 0.000 1.247 89 H CB 0.738 30.524 29.762 0.041 0.000 1.568 89 H HN 0.454 nan 8.280 nan 0.000 0.536 90 H N 0.925 120.070 119.070 0.125 0.000 2.970 90 H HA 0.038 4.594 4.556 -0.000 0.000 0.226 90 H C -0.041 175.296 175.328 0.015 0.000 1.909 90 H CA -0.300 55.770 56.048 0.038 0.000 1.388 90 H CB -0.427 29.320 29.762 -0.025 0.000 1.773 90 H HN 0.593 nan 8.280 nan 0.000 0.559 91 D N 0.080 120.545 120.400 0.107 0.000 2.349 91 D HA -0.011 4.629 4.640 -0.001 0.000 0.214 91 D C 0.637 176.964 176.300 0.044 0.000 1.063 91 D CA -0.244 53.798 54.000 0.069 0.000 0.847 91 D CB 0.597 41.436 40.800 0.065 0.000 0.933 91 D HN 0.528 nan 8.370 nan 0.000 0.513 92 R N -1.366 119.160 120.500 0.042 0.000 2.764 92 R HA 0.616 4.956 4.340 -0.001 0.000 0.270 92 R C -3.310 173.009 176.300 0.032 0.000 1.014 92 R CA -1.890 54.223 56.100 0.022 0.000 0.904 92 R CB 0.358 30.655 30.300 -0.005 0.000 1.236 92 R HN -0.276 nan 8.270 nan 0.000 0.466 93 P HA 0.109 nan 4.420 nan 0.000 0.271 93 P C 0.253 177.559 177.300 0.010 0.000 1.233 93 P CA 0.889 64.021 63.100 0.054 0.000 0.789 93 P CB 0.489 32.214 31.700 0.040 0.000 0.951 94 G N -0.438 108.458 108.800 0.160 0.000 2.160 94 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.244 94 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.244 94 G C -0.355 174.590 174.900 0.075 0.000 1.022 94 G CA -0.357 44.854 45.100 0.184 0.000 0.741 94 G HN 0.381 nan 8.290 nan 0.000 0.508 95 L N -0.239 121.003 121.223 0.032 0.000 2.322 95 L HA 0.645 4.984 4.340 -0.001 0.000 0.279 95 L C 0.774 177.509 176.870 -0.225 0.000 1.036 95 L CA -1.057 53.719 54.840 -0.107 0.000 0.807 95 L CB 1.598 43.598 42.059 -0.098 0.000 1.226 95 L HN 0.014 nan 8.230 nan 0.000 0.433 96 L N 2.150 123.050 121.223 -0.539 0.000 2.275 96 L HA 0.442 4.782 4.340 -0.001 0.000 0.288 96 L C 0.067 176.297 176.870 -1.067 0.000 1.046 96 L CA 0.135 54.419 54.840 -0.927 0.000 0.805 96 L CB 1.604 42.633 42.059 -1.717 0.000 1.193 96 L HN 0.576 nan 8.230 nan 0.000 0.426 97 S N 3.747 118.958 115.700 -0.815 0.000 2.546 97 S HA 0.601 5.071 4.470 -0.001 0.000 0.274 97 S C -0.551 173.858 174.600 -0.318 0.000 1.121 97 S CA -0.856 57.005 58.200 -0.565 0.000 0.887 97 S CB 1.424 64.238 63.200 -0.644 0.000 1.094 97 S HN 0.385 nan 8.310 nan 0.000 0.474 98 M N 3.450 123.144 119.600 0.158 0.000 2.188 98 M HA 0.349 4.828 4.480 -0.001 0.000 0.354 98 M C 0.613 177.128 176.300 0.358 0.000 1.342 98 M CA -0.240 55.227 55.300 0.278 0.000 1.117 98 M CB 0.160 32.883 32.600 0.204 0.000 1.670 98 M HN 0.798 nan 8.290 nan 0.000 0.466 99 A N 4.917 127.989 122.820 0.420 0.000 2.386 99 A HA 0.549 4.869 4.320 -0.001 0.000 0.248 99 A C 0.224 178.033 177.584 0.375 0.000 1.082 99 A CA -0.284 52.064 52.037 0.518 0.000 0.789 99 A CB 0.098 19.341 19.000 0.405 0.000 1.025 99 A HN 0.974 nan 8.150 nan 0.000 0.490 100 N N -1.694 117.228 118.700 0.370 0.000 3.106 100 N HA 0.551 5.290 4.740 -0.001 0.000 0.253 100 N C -0.780 174.832 175.510 0.170 0.000 1.506 100 N CA -0.094 53.073 53.050 0.196 0.000 0.876 100 N CB 1.153 39.704 38.487 0.107 0.000 1.452 100 N HN 0.674 nan 8.380 nan 0.000 0.542 101 A N -0.579 122.299 122.820 0.097 0.000 2.965 101 A HA 0.780 5.100 4.320 -0.001 0.000 0.304 101 A C 0.843 178.462 177.584 0.058 0.000 1.214 101 A CA 0.243 52.328 52.037 0.080 0.000 0.977 101 A CB -1.517 17.517 19.000 0.057 0.000 1.127 101 A HN 1.681 nan 8.150 nan 0.000 0.572 102 G N 0.347 109.178 108.800 0.052 0.000 2.483 102 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.521 102 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.521 102 G C -3.179 171.731 174.900 0.018 0.000 1.278 102 G CA -0.551 44.566 45.100 0.029 0.000 0.965 102 G HN 0.309 nan 8.290 nan 0.000 0.504 103 P HA 0.128 nan 4.420 nan 0.000 0.264 103 P C 0.014 177.330 177.300 0.026 0.000 1.193 103 P CA 0.695 63.822 63.100 0.045 0.000 0.763 103 P CB 0.097 31.830 31.700 0.055 0.000 0.810 104 N N 0.656 119.362 118.700 0.011 0.000 2.727 104 N HA -0.131 4.609 4.740 -0.001 0.000 0.251 104 N C -0.118 175.365 175.510 -0.046 0.000 1.040 104 N CA 1.467 54.499 53.050 -0.030 0.000 0.712 104 N CB -2.158 36.330 38.487 0.001 0.000 0.912 104 N HN 0.658 nan 8.380 nan 0.000 0.545 105 T N -3.487 111.027 114.554 -0.067 0.000 3.697 105 T HA 0.176 4.525 4.350 -0.001 0.000 0.260 105 T C -0.034 174.612 174.700 -0.091 0.000 0.998 105 T CA -0.708 61.365 62.100 -0.045 0.000 1.128 105 T CB 0.299 69.169 68.868 0.003 0.000 1.082 105 T HN 0.050 nan 8.240 nan 0.000 0.541 106 N N 1.162 119.693 118.700 -0.281 0.000 2.497 106 N HA 0.421 5.161 4.740 -0.001 0.000 0.271 106 N C 0.754 176.165 175.510 -0.165 0.000 1.142 106 N CA 0.235 53.041 53.050 -0.407 0.000 0.965 106 N CB 1.858 39.645 38.487 -1.166 0.000 1.077 106 N HN 0.606 nan 8.380 nan 0.000 0.462 107 G N 0.575 109.420 108.800 0.074 0.000 2.667 107 G HA2 0.032 3.992 3.960 -0.001 0.000 0.209 107 G HA3 0.032 3.992 3.960 -0.001 0.000 0.209 107 G C 0.711 175.817 174.900 0.344 0.000 1.963 107 G CA 0.067 45.301 45.100 0.223 0.000 0.728 107 G HN 0.537 nan 8.290 nan 0.000 0.807 108 S N -0.914 114.989 115.700 0.339 0.000 2.593 108 S HA 0.276 4.745 4.470 -0.001 0.000 0.235 108 S C 0.723 175.711 174.600 0.647 0.000 1.059 108 S CA -0.159 58.355 58.200 0.524 0.000 0.953 108 S CB 0.161 63.741 63.200 0.634 0.000 0.897 108 S HN 0.380 nan 8.310 nan 0.000 0.507 109 Q N 1.273 121.326 119.800 0.422 0.000 2.364 109 Q HA 0.482 4.822 4.340 -0.001 0.000 0.267 109 Q C -0.787 175.490 176.000 0.462 0.000 0.999 109 Q CA 0.075 56.096 55.803 0.363 0.000 0.886 109 Q CB 0.472 29.343 28.738 0.222 0.000 1.243 109 Q HN 0.658 nan 8.270 nan 0.000 0.415 110 F N -0.310 119.849 119.950 0.348 0.000 2.643 110 F HA 0.765 5.292 4.527 -0.000 0.000 0.314 110 F C -1.304 174.690 175.800 0.322 0.000 1.096 110 F CA -1.633 56.549 58.000 0.303 0.000 0.953 110 F CB 1.026 40.238 39.000 0.354 0.000 1.345 110 F HN 0.412 nan 8.300 nan 0.000 0.468 111 F N -0.263 119.824 119.950 0.229 0.000 2.603 111 F HA 0.858 5.385 4.527 -0.000 0.000 0.317 111 F C -1.497 174.410 175.800 0.179 0.000 1.066 111 F CA -1.826 56.231 58.000 0.096 0.000 0.941 111 F CB 1.558 40.505 39.000 -0.088 0.000 1.291 111 F HN 0.430 nan 8.300 nan 0.000 0.472 112 I N 2.137 122.939 120.570 0.387 0.000 2.355 112 I HA 0.301 4.471 4.170 -0.001 0.000 0.288 112 I C -0.020 176.237 176.117 0.235 0.000 0.999 112 I CA -0.771 60.683 61.300 0.257 0.000 1.163 112 I CB 1.952 40.129 38.000 0.294 0.000 1.316 112 I HN 0.839 nan 8.210 nan 0.000 0.454 113 T N 0.714 115.409 114.554 0.234 0.000 2.913 113 T HA 0.196 4.546 4.350 -0.001 0.000 0.297 113 T C 0.883 175.714 174.700 0.218 0.000 1.029 113 T CA -0.241 61.991 62.100 0.220 0.000 1.104 113 T CB 1.212 70.223 68.868 0.238 0.000 0.964 113 T HN 0.763 nan 8.240 nan 0.000 0.532 114 T N -1.603 113.077 114.554 0.209 0.000 3.091 114 T HA 0.450 4.799 4.350 -0.001 0.000 0.277 114 T C 0.371 175.212 174.700 0.234 0.000 0.996 114 T CA 0.088 62.339 62.100 0.252 0.000 0.897 114 T CB -0.544 68.428 68.868 0.173 0.000 1.109 114 T HN 1.139 nan 8.240 nan 0.000 0.534 115 V N -3.480 116.562 119.914 0.215 0.000 3.178 115 V HA 0.715 4.835 4.120 -0.001 0.000 0.302 115 V C -3.405 172.777 176.094 0.147 0.000 1.262 115 V CA -3.040 59.371 62.300 0.185 0.000 1.030 115 V CB 1.373 33.330 31.823 0.224 0.000 1.074 115 V HN -0.196 nan 8.190 nan 0.000 0.438 116 P HA 0.280 nan 4.420 nan 0.000 0.265 116 P C -0.356 176.895 177.300 -0.081 0.000 1.193 116 P CA 0.099 63.227 63.100 0.046 0.000 0.765 116 P CB 0.279 32.012 31.700 0.056 0.000 0.823 117 C N 5.878 125.027 119.300 -0.252 0.000 3.163 117 C HA 0.190 4.649 4.460 -0.001 0.000 0.228 117 C C -0.827 173.627 174.990 -0.894 0.000 1.593 117 C CA -1.146 57.283 59.018 -0.981 0.000 1.489 117 C CB 0.117 27.413 27.740 -0.740 0.000 2.294 117 C HN 0.575 nan 8.230 nan 0.000 0.508 118 P HA -0.167 nan 4.420 nan 0.000 0.217 118 P C 1.283 178.523 177.300 -0.100 0.000 1.148 118 P CA 1.677 64.701 63.100 -0.128 0.000 0.828 118 P CB -0.082 31.634 31.700 0.027 0.000 0.783 119 W N -0.193 121.123 121.300 0.028 0.000 2.611 119 W HA 0.066 4.726 4.660 0.000 0.000 0.251 119 W C 1.494 178.022 176.519 0.015 0.000 1.265 119 W CA 0.138 57.489 57.345 0.011 0.000 1.295 119 W CB -1.659 27.795 29.460 -0.010 0.000 1.129 119 W HN -0.180 nan 8.180 nan 0.000 0.630 120 L N 0.885 121.858 121.223 -0.416 0.000 2.529 120 L HA 0.095 4.435 4.340 -0.001 0.000 0.223 120 L C 0.265 177.075 176.870 -0.099 0.000 1.113 120 L CA -0.058 54.623 54.840 -0.265 0.000 0.861 120 L CB -0.745 40.926 42.059 -0.646 0.000 1.012 120 L HN -0.235 nan 8.230 nan 0.000 0.461 121 D N 1.583 121.999 120.400 0.026 0.000 2.520 121 D HA 0.189 4.829 4.640 -0.001 0.000 0.243 121 D C 1.292 177.608 176.300 0.026 0.000 1.160 121 D CA 1.381 55.515 54.000 0.223 0.000 0.877 121 D CB 0.812 41.778 40.800 0.277 0.000 1.150 121 D HN 0.316 nan 8.370 nan 0.000 0.494 122 G N 2.318 111.035 108.800 -0.139 0.000 2.159 122 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.256 122 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.256 122 G C 1.039 175.352 174.900 -0.978 0.000 0.977 122 G CA 0.575 45.199 45.100 -0.793 0.000 0.652 122 G HN 0.536 nan 8.290 nan 0.000 0.531 123 K N -1.111 119.064 120.400 -0.376 0.000 2.443 123 K HA 0.196 4.516 4.320 -0.001 0.000 0.200 123 K C 0.331 176.834 176.600 -0.162 0.000 1.278 123 K CA -0.005 56.151 56.287 -0.219 0.000 0.925 123 K CB 0.572 33.041 32.500 -0.053 0.000 1.225 123 K HN 0.475 nan 8.250 nan 0.000 0.514 124 H N 0.608 119.891 119.070 0.355 0.000 2.529 124 H HA 0.233 4.788 4.556 -0.001 0.000 0.348 124 H C -0.888 174.750 175.328 0.518 0.000 1.079 124 H CA -0.730 55.589 56.048 0.451 0.000 1.198 124 H CB 2.120 32.158 29.762 0.459 0.000 1.521 124 H HN -0.221 nan 8.280 nan 0.000 0.514 125 V N 4.539 124.694 119.914 0.403 0.000 2.415 125 V HA -0.028 4.091 4.120 -0.001 0.000 0.267 125 V C 0.647 176.860 176.094 0.198 0.000 1.042 125 V CA -0.328 62.107 62.300 0.225 0.000 1.000 125 V CB 0.411 32.245 31.823 0.018 0.000 1.015 125 V HN 0.426 nan 8.190 nan 0.000 0.478 126 V N 7.555 127.508 119.914 0.065 0.000 2.479 126 V HA 0.108 4.227 4.120 -0.001 0.000 0.281 126 V C 0.671 176.805 176.094 0.067 0.000 1.031 126 V CA 0.434 62.677 62.300 -0.095 0.000 1.038 126 V CB 0.063 31.738 31.823 -0.247 0.000 0.981 126 V HN 0.934 nan 8.190 nan 0.000 0.478 127 F N 2.001 121.850 119.950 -0.168 0.000 2.856 127 F HA 0.802 5.328 4.527 -0.001 0.000 0.338 127 F C 0.601 176.059 175.800 -0.570 0.000 1.100 127 F CA 0.009 57.909 58.000 -0.168 0.000 1.150 127 F CB 0.259 39.157 39.000 -0.170 0.000 1.101 127 F HN 0.548 nan 8.300 nan 0.000 0.548 128 G N 0.279 108.347 108.800 -1.221 0.000 2.550 128 G HA2 0.501 4.460 3.960 -0.001 0.000 0.293 128 G HA3 0.501 4.460 3.960 -0.001 0.000 0.293 128 G C -2.236 172.114 174.900 -0.917 0.000 1.402 128 G CA -0.640 43.626 45.100 -1.390 0.000 0.784 128 G HN 0.280 nan 8.290 nan 0.000 0.482 129 E N -1.060 118.808 120.200 -0.552 0.000 2.429 129 E HA 0.602 4.952 4.350 -0.001 0.000 0.276 129 E C -0.977 175.640 176.600 0.027 0.000 0.953 129 E CA -0.697 55.601 56.400 -0.170 0.000 0.787 129 E CB 2.177 31.848 29.700 -0.048 0.000 1.307 129 E HN 0.471 nan 8.360 nan 0.000 0.458 130 V N 3.361 123.329 119.914 0.090 0.000 2.521 130 V HA 0.106 4.226 4.120 -0.001 0.000 0.286 130 V C 1.072 177.154 176.094 -0.019 0.000 1.034 130 V CA 0.461 62.776 62.300 0.026 0.000 1.045 130 V CB 0.786 32.673 31.823 0.108 0.000 0.974 130 V HN 0.686 nan 8.190 nan 0.000 0.480 131 V N 0.078 119.957 119.914 -0.059 0.000 3.645 131 V HA 0.470 4.589 4.120 -0.001 0.000 0.275 131 V C 0.191 176.260 176.094 -0.042 0.000 1.356 131 V CA 0.367 62.646 62.300 -0.035 0.000 1.051 131 V CB 0.491 32.303 31.823 -0.019 0.000 0.828 131 V HN 0.795 nan 8.190 nan 0.000 0.441 132 D N -0.776 119.579 120.400 -0.074 0.000 2.803 132 D HA 0.549 5.188 4.640 -0.001 0.000 0.218 132 D C 0.416 176.669 176.300 -0.078 0.000 1.245 132 D CA 0.643 54.608 54.000 -0.057 0.000 0.821 132 D CB 1.653 42.417 40.800 -0.061 0.000 1.626 132 D HN 0.582 nan 8.370 nan 0.000 0.487 133 G N 1.899 110.680 108.800 -0.031 0.000 2.149 133 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.235 133 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.235 133 G C 0.637 175.526 174.900 -0.019 0.000 1.018 133 G CA 0.449 45.528 45.100 -0.036 0.000 0.728 133 G HN 0.493 nan 8.290 nan 0.000 0.508 134 Y N 1.775 122.036 120.300 -0.065 0.000 2.333 134 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 134 Y C 2.472 178.355 175.900 -0.029 0.000 1.144 134 Y CA 2.209 60.282 58.100 -0.046 0.000 1.228 134 Y CB 0.129 38.572 38.460 -0.029 0.000 0.985 134 Y HN 0.508 nan 8.280 nan 0.000 0.542 135 D N -0.331 120.054 120.400 -0.025 0.000 2.178 135 D HA -0.223 4.417 4.640 -0.001 0.000 0.201 135 D C 1.922 178.154 176.300 -0.114 0.000 0.980 135 D CA 1.594 55.554 54.000 -0.067 0.000 0.842 135 D CB -0.721 40.077 40.800 -0.004 0.000 0.948 135 D HN 0.460 nan 8.370 nan 0.000 0.472 136 I N 0.673 121.182 120.570 -0.101 0.000 2.439 136 I HA -0.196 3.974 4.170 -0.001 0.000 0.251 136 I C 2.678 178.703 176.117 -0.154 0.000 1.139 136 I CA 0.381 61.627 61.300 -0.090 0.000 1.438 136 I CB -0.047 37.930 38.000 -0.039 0.000 1.085 136 I HN -0.129 nan 8.210 nan 0.000 0.427 137 V N 0.628 120.397 119.914 -0.242 0.000 2.332 137 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 137 V C 2.603 178.495 176.094 -0.337 0.000 1.055 137 V CA 1.634 63.741 62.300 -0.321 0.000 1.038 137 V CB -0.670 30.873 31.823 -0.468 0.000 0.651 137 V HN 0.344 nan 8.190 nan 0.000 0.450 138 K N 0.454 120.625 120.400 -0.381 0.000 2.032 138 K HA -0.183 4.137 4.320 -0.001 0.000 0.209 138 K C 2.162 178.678 176.600 -0.141 0.000 1.048 138 K CA 1.564 57.705 56.287 -0.243 0.000 0.927 138 K CB -0.409 31.977 32.500 -0.190 0.000 0.712 138 K HN 0.477 nan 8.250 nan 0.000 0.441 139 K N 0.424 120.753 120.400 -0.118 0.000 2.032 139 K HA -0.116 4.204 4.320 -0.001 0.000 0.209 139 K C 2.157 178.707 176.600 -0.085 0.000 1.048 139 K CA 1.336 57.576 56.287 -0.077 0.000 0.927 139 K CB -0.257 32.209 32.500 -0.056 0.000 0.712 139 K HN -0.106 nan 8.250 nan 0.000 0.441 140 V N 1.609 121.448 119.914 -0.125 0.000 2.343 140 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 140 V C 2.332 178.342 176.094 -0.141 0.000 1.051 140 V CA 1.779 63.987 62.300 -0.153 0.000 1.036 140 V CB -0.397 31.254 31.823 -0.287 0.000 0.654 140 V HN 0.389 nan 8.190 nan 0.000 0.451 141 E N 0.833 120.946 120.200 -0.146 0.000 2.085 141 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 141 E C 2.169 178.733 176.600 -0.059 0.000 0.994 141 E CA 1.682 58.020 56.400 -0.103 0.000 0.801 141 E CB -0.121 29.521 29.700 -0.098 0.000 0.743 141 E HN 0.736 nan 8.360 nan 0.000 0.453 142 S N -0.322 115.345 115.700 -0.054 0.000 2.603 142 S HA -0.051 4.419 4.470 -0.001 0.000 0.229 142 S C 1.413 175.999 174.600 -0.023 0.000 0.972 142 S CA 0.228 58.410 58.200 -0.030 0.000 0.935 142 S CB 0.096 63.280 63.200 -0.026 0.000 0.769 142 S HN 0.154 nan 8.310 nan 0.000 0.536 143 L N 1.241 122.445 121.223 -0.031 0.000 2.607 143 L HA 0.469 4.809 4.340 -0.001 0.000 0.228 143 L C 1.410 178.272 176.870 -0.012 0.000 1.123 143 L CA 0.177 55.007 54.840 -0.018 0.000 0.890 143 L CB -0.256 41.792 42.059 -0.018 0.000 1.103 143 L HN 0.440 nan 8.230 nan 0.000 0.468 144 G N -1.232 107.557 108.800 -0.018 0.000 2.641 144 G HA2 0.623 4.583 3.960 -0.001 0.000 0.239 144 G HA3 0.623 4.583 3.960 -0.001 0.000 0.239 144 G C -0.612 174.288 174.900 -0.000 0.000 1.402 144 G CA 0.409 45.503 45.100 -0.011 0.000 1.046 144 G HN 0.226 nan 8.290 nan 0.000 0.565 145 S N -2.038 113.665 115.700 0.005 0.000 2.611 145 S HA 0.485 4.955 4.470 -0.001 0.000 0.268 145 S C -2.578 172.033 174.600 0.018 0.000 1.156 145 S CA -0.670 57.536 58.200 0.011 0.000 0.817 145 S CB 1.504 64.710 63.200 0.009 0.000 1.122 145 S HN 0.177 nan 8.310 nan 0.000 0.466 146 P HA -0.112 nan 4.420 nan 0.000 0.216 146 P C 1.466 178.781 177.300 0.025 0.000 1.150 146 P CA 2.049 65.161 63.100 0.021 0.000 0.843 146 P CB -0.183 31.522 31.700 0.008 0.000 0.787 147 S N -2.447 113.264 115.700 0.018 0.000 2.561 147 S HA 0.192 4.662 4.470 -0.001 0.000 0.225 147 S C 1.825 176.437 174.600 0.020 0.000 0.977 147 S CA 0.683 58.894 58.200 0.019 0.000 0.926 147 S CB -1.108 62.101 63.200 0.015 0.000 0.769 147 S HN 0.330 nan 8.310 nan 0.000 0.533 148 G N 1.083 109.892 108.800 0.015 0.000 2.241 148 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.244 148 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.244 148 G C 0.306 175.205 174.900 -0.002 0.000 0.998 148 G CA -0.094 45.003 45.100 -0.004 0.000 0.621 148 G HN 1.299 nan 8.290 nan 0.000 0.519 149 A N 1.033 123.861 122.820 0.013 0.000 2.511 149 A HA 0.590 4.910 4.320 -0.001 0.000 0.242 149 A C 0.920 178.515 177.584 0.017 0.000 1.069 149 A CA 1.375 53.423 52.037 0.020 0.000 0.763 149 A CB 0.071 19.084 19.000 0.021 0.000 1.001 149 A HN 1.600 nan 8.150 nan 0.000 0.498 150 T N 0.614 115.184 114.554 0.026 0.000 2.875 150 T HA 0.419 4.769 4.350 -0.001 0.000 0.284 150 T C 0.549 175.263 174.700 0.024 0.000 0.995 150 T CA -0.797 61.318 62.100 0.026 0.000 1.060 150 T CB 1.460 70.353 68.868 0.043 0.000 0.967 150 T HN 0.608 nan 8.240 nan 0.000 0.476 151 K N 0.686 121.097 120.400 0.018 0.000 2.459 151 K HA 0.372 4.692 4.320 -0.001 0.000 0.193 151 K C 0.726 177.338 176.600 0.021 0.000 1.030 151 K CA 0.102 56.399 56.287 0.017 0.000 1.026 151 K CB 0.214 32.721 32.500 0.011 0.000 0.809 151 K HN 0.765 nan 8.250 nan 0.000 0.504 152 A N 1.111 123.947 122.820 0.028 0.000 2.594 152 A HA 0.535 4.854 4.320 -0.001 0.000 0.291 152 A C -1.408 176.204 177.584 0.047 0.000 1.105 152 A CA -0.874 51.182 52.037 0.033 0.000 0.694 152 A CB 1.197 20.215 19.000 0.031 0.000 1.291 152 A HN 0.142 nan 8.150 nan 0.000 0.410 153 R N 0.944 121.474 120.500 0.050 0.000 2.235 153 R HA 0.541 4.881 4.340 -0.001 0.000 0.338 153 R C -1.442 174.907 176.300 0.082 0.000 1.087 153 R CA 0.040 56.177 56.100 0.062 0.000 0.948 153 R CB -0.535 29.794 30.300 0.048 0.000 1.099 153 R HN 0.520 nan 8.270 nan 0.000 0.483 154 I N 5.090 125.731 120.570 0.119 0.000 2.297 154 I HA 0.257 4.426 4.170 -0.001 0.000 0.291 154 I C -0.529 175.715 176.117 0.212 0.000 1.033 154 I CA -0.721 60.688 61.300 0.183 0.000 1.253 154 I CB 1.561 39.692 38.000 0.219 0.000 1.396 154 I HN 0.273 nan 8.210 nan 0.000 0.476 155 V N 6.984 126.991 119.914 0.155 0.000 2.715 155 V HA 0.309 4.428 4.120 -0.001 0.000 0.310 155 V C 0.059 176.180 176.094 0.046 0.000 1.054 155 V CA -0.801 61.535 62.300 0.061 0.000 0.928 155 V CB 2.599 34.442 31.823 0.034 0.000 1.007 155 V HN 0.339 nan 8.190 nan 0.000 0.437 156 V N 4.686 124.522 119.914 -0.131 0.000 2.276 156 V HA 0.185 4.304 4.120 -0.001 0.000 0.249 156 V C 1.285 177.308 176.094 -0.119 0.000 1.160 156 V CA 0.673 62.834 62.300 -0.231 0.000 1.042 156 V CB 0.207 31.636 31.823 -0.656 0.000 1.224 156 V HN 1.075 nan 8.190 nan 0.000 0.496 157 A N 4.442 127.251 122.820 -0.017 0.000 1.969 157 A HA 0.023 4.343 4.320 -0.001 0.000 0.218 157 A C 1.206 178.795 177.584 0.008 0.000 1.169 157 A CA 1.226 53.268 52.037 0.008 0.000 0.635 157 A CB 0.047 19.072 19.000 0.042 0.000 0.810 157 A HN 0.641 nan 8.150 nan 0.000 0.445 158 K N -0.469 119.946 120.400 0.025 0.000 2.523 158 K HA 0.521 4.840 4.320 -0.001 0.000 0.257 158 K C -1.069 175.542 176.600 0.018 0.000 0.932 158 K CA 0.277 56.586 56.287 0.036 0.000 0.812 158 K CB 1.636 34.203 32.500 0.111 0.000 1.326 158 K HN 0.206 nan 8.250 nan 0.000 0.433 159 S N 0.984 116.633 115.700 -0.086 0.000 2.595 159 S HA 0.984 5.454 4.470 -0.001 0.000 0.281 159 S C -0.241 174.077 174.600 -0.470 0.000 1.117 159 S CA -0.370 57.710 58.200 -0.199 0.000 0.873 159 S CB 1.796 64.989 63.200 -0.011 0.000 1.108 159 S HN 1.100 nan 8.310 nan 0.000 0.477 160 G N -0.015 108.238 108.800 -0.912 0.000 2.554 160 G HA2 0.532 4.491 3.960 -0.001 0.000 0.306 160 G HA3 0.532 4.491 3.960 -0.001 0.000 0.306 160 G C -2.120 172.566 174.900 -0.355 0.000 1.320 160 G CA -0.703 44.051 45.100 -0.577 0.000 0.800 160 G HN 0.844 nan 8.290 nan 0.000 0.481 161 E N -0.201 119.976 120.200 -0.037 0.000 2.183 161 E HA 0.569 4.919 4.350 -0.001 0.000 0.271 161 E C 0.049 176.777 176.600 0.213 0.000 0.919 161 E CA -0.604 55.851 56.400 0.092 0.000 0.781 161 E CB 1.425 31.147 29.700 0.037 0.000 1.140 161 E HN 0.394 nan 8.360 nan 0.000 0.402 162 L N 0.000 121.358 121.223 0.226 0.000 2.949 162 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 162 L CA 0.000 54.932 54.840 0.154 0.000 0.813 162 L CB 0.000 42.129 42.059 0.117 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502