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 1c3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE DFDcIPGWSA YDRYcYQAFS KPKNWEDAES FcEEGVKTSH LVSIESSGEG DATA SEQUENCE DFVAQLVAEK IKTSFQYVWI GLRIQNKEQQ CRSEWSDASS VNYENLVKQF DATA SEQUENCE SKKcYALKKG TELRTWFNVY cGTENPEVcK YTPEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.407 176.300 0.179 0.000 2.045 1 D CA 0.000 54.041 54.000 0.068 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 2 F N -1.639 118.280 119.950 -0.052 0.000 2.779 2 F HA 0.744 5.272 4.527 0.001 0.000 0.316 2 F C -1.824 173.957 175.800 -0.031 0.000 1.164 2 F CA -0.897 57.072 58.000 -0.052 0.000 0.924 2 F CB 1.605 40.554 39.000 -0.085 0.000 1.348 2 F HN -0.059 nan 8.300 nan 0.000 0.467 3 D N 1.185 121.633 120.400 0.079 0.000 2.757 3 D HA 0.419 5.060 4.640 0.001 0.000 0.249 3 D C -1.214 175.165 176.300 0.132 0.000 1.168 3 D CA -0.004 53.991 54.000 -0.009 0.000 0.870 3 D CB 2.253 43.057 40.800 0.007 0.000 1.411 3 D HN 0.768 nan 8.370 nan 0.000 0.525 4 c N 2.256 120.925 118.600 0.116 0.000 2.466 4 c HA 0.432 5.003 4.570 0.001 0.000 0.379 4 c C 1.233 175.455 174.090 0.220 0.000 1.251 4 c CA -0.817 55.645 56.329 0.222 0.000 2.263 4 c CB -0.009 42.678 42.510 0.295 0.000 2.511 4 c HN 0.517 nan 8.230 nan 0.000 0.573 5 I N 5.293 125.998 120.570 0.226 0.000 2.880 5 I HA 0.026 4.197 4.170 0.001 0.000 0.296 5 I C -1.447 174.860 176.117 0.317 0.000 1.220 5 I CA -0.485 60.927 61.300 0.186 0.000 1.435 5 I CB 0.377 38.394 38.000 0.029 0.000 1.339 5 I HN 0.472 nan 8.210 nan 0.000 0.583 6 P HA -0.021 nan 4.420 nan 0.000 0.261 6 P C 0.608 178.061 177.300 0.255 0.000 1.183 6 P CA 0.790 64.010 63.100 0.200 0.000 0.761 6 P CB 0.822 32.599 31.700 0.128 0.000 0.785 7 G N 2.417 111.335 108.800 0.197 0.000 2.424 7 G HA2 -0.176 3.784 3.960 0.001 0.000 0.207 7 G HA3 -0.176 3.784 3.960 0.001 0.000 0.207 7 G C -0.801 174.138 174.900 0.065 0.000 1.061 7 G CA -0.639 44.507 45.100 0.076 0.000 0.657 7 G HN 0.412 nan 8.290 nan 0.000 0.508 8 W N 3.116 124.488 121.300 0.120 0.000 2.335 8 W HA 0.766 5.427 4.660 0.001 0.000 0.306 8 W C 0.706 177.365 176.519 0.232 0.000 1.216 8 W CA -0.155 57.313 57.345 0.205 0.000 1.237 8 W CB 1.092 30.756 29.460 0.341 0.000 1.243 8 W HN 0.182 nan 8.180 nan 0.000 0.493 9 S N 1.586 117.558 115.700 0.453 0.000 2.634 9 S HA 0.785 5.255 4.470 0.001 0.000 0.261 9 S C -0.007 174.922 174.600 0.548 0.000 1.271 9 S CA -0.526 57.936 58.200 0.437 0.000 0.985 9 S CB 0.913 64.375 63.200 0.436 0.000 0.968 9 S HN 0.532 nan 8.310 nan 0.000 0.568 10 A N 0.783 123.863 122.820 0.433 0.000 2.435 10 A HA 0.782 5.103 4.320 0.001 0.000 0.304 10 A C -1.666 176.044 177.584 0.210 0.000 1.064 10 A CA -0.510 51.750 52.037 0.371 0.000 0.727 10 A CB 1.165 20.264 19.000 0.166 0.000 1.284 10 A HN 0.793 nan 8.150 nan 0.000 0.415 11 Y N 0.715 121.073 120.300 0.098 0.000 2.521 11 Y HA 0.451 5.002 4.550 0.001 0.000 0.332 11 Y C 0.152 176.128 175.900 0.126 0.000 1.121 11 Y CA 0.483 58.498 58.100 -0.142 0.000 1.037 11 Y CB 1.431 39.376 38.460 -0.858 0.000 1.330 11 Y HN 1.158 nan 8.280 nan 0.000 0.452 12 D N 1.814 121.898 120.400 -0.527 0.000 3.452 12 D HA -0.340 4.301 4.640 0.001 0.000 0.164 12 D C 0.701 176.874 176.300 -0.212 0.000 1.074 12 D CA 2.946 56.720 54.000 -0.376 0.000 1.069 12 D CB -0.331 40.304 40.800 -0.274 0.000 0.527 12 D HN 0.834 nan 8.370 nan 0.000 0.558 13 R N -0.034 120.147 120.500 -0.532 0.000 2.466 13 R HA 0.279 4.619 4.340 0.001 0.000 0.279 13 R C -0.266 175.432 176.300 -1.003 0.000 0.976 13 R CA -0.188 55.377 56.100 -0.891 0.000 1.081 13 R CB 0.071 29.867 30.300 -0.840 0.000 1.215 13 R HN 0.297 nan 8.270 nan 0.000 0.546 14 Y N -0.568 119.550 120.300 -0.303 0.000 2.675 14 Y HA 0.572 5.123 4.550 0.001 0.000 0.328 14 Y C -0.117 175.666 175.900 -0.195 0.000 1.092 14 Y CA -1.570 56.309 58.100 -0.368 0.000 1.190 14 Y CB 1.373 39.573 38.460 -0.434 0.000 1.350 14 Y HN -0.079 nan 8.280 nan 0.000 0.525 15 c N 1.088 119.596 118.600 -0.155 0.000 2.481 15 c HA 0.649 5.220 4.570 0.001 0.000 0.324 15 c C -1.186 173.108 174.090 0.340 0.000 1.170 15 c CA -1.241 55.177 56.329 0.148 0.000 1.361 15 c CB -0.630 41.875 42.510 -0.009 0.000 1.977 15 c HN 0.606 nan 8.230 nan 0.000 0.459 16 Y N 0.959 121.624 120.300 0.608 0.000 2.654 16 Y HA 0.828 5.379 4.550 0.001 0.000 0.327 16 Y C 0.170 176.334 175.900 0.439 0.000 1.122 16 Y CA -1.082 57.370 58.100 0.587 0.000 1.227 16 Y CB 0.845 39.601 38.460 0.493 0.000 1.370 16 Y HN 0.681 nan 8.280 nan 0.000 0.528 17 Q N 0.306 120.283 119.800 0.294 0.000 2.574 17 Q HA 0.694 5.035 4.340 0.001 0.000 0.265 17 Q C -2.174 173.662 176.000 -0.273 0.000 0.975 17 Q CA -0.627 55.042 55.803 -0.225 0.000 0.923 17 Q CB 1.749 29.931 28.738 -0.928 0.000 1.518 17 Q HN 0.907 nan 8.270 nan 0.000 0.401 18 A N 3.357 125.959 122.820 -0.364 0.000 2.271 18 A HA 0.773 5.093 4.320 0.001 0.000 0.317 18 A C -1.489 175.848 177.584 -0.412 0.000 1.245 18 A CA -0.329 51.552 52.037 -0.261 0.000 0.857 18 A CB 0.274 19.153 19.000 -0.202 0.000 1.175 18 A HN 0.524 nan 8.150 nan 0.000 0.512 19 F N 1.809 121.683 119.950 -0.127 0.000 2.420 19 F HA 0.324 4.852 4.527 0.001 0.000 0.342 19 F C 1.559 177.265 175.800 -0.157 0.000 1.113 19 F CA 0.081 58.000 58.000 -0.136 0.000 1.059 19 F CB 2.260 41.178 39.000 -0.137 0.000 1.128 19 F HN 0.642 nan 8.300 nan 0.000 0.475 20 S N 0.475 116.180 115.700 0.009 0.000 2.503 20 S HA 0.028 4.499 4.470 0.001 0.000 0.217 20 S C 0.665 175.239 174.600 -0.044 0.000 0.999 20 S CA -0.307 57.869 58.200 -0.040 0.000 0.914 20 S CB -0.193 62.981 63.200 -0.042 0.000 0.782 20 S HN 0.519 nan 8.310 nan 0.000 0.520 21 K N 4.728 125.097 120.400 -0.052 0.000 2.412 21 K HA 0.191 4.512 4.320 0.001 0.000 0.284 21 K C -2.617 173.906 176.600 -0.130 0.000 1.046 21 K CA -1.919 54.308 56.287 -0.099 0.000 0.999 21 K CB 0.465 32.875 32.500 -0.151 0.000 0.941 21 K HN 0.144 nan 8.250 nan 0.000 0.474 22 P HA 0.139 nan 4.420 nan 0.000 0.280 22 P C -1.268 175.977 177.300 -0.092 0.000 1.244 22 P CA -0.150 62.889 63.100 -0.101 0.000 0.784 22 P CB 1.189 32.843 31.700 -0.077 0.000 0.913 23 K N 1.726 122.092 120.400 -0.057 0.000 2.495 23 K HA 0.305 4.626 4.320 0.001 0.000 0.268 23 K C -0.006 176.707 176.600 0.189 0.000 1.008 23 K CA -0.869 55.422 56.287 0.007 0.000 0.882 23 K CB 1.455 33.919 32.500 -0.060 0.000 1.443 23 K HN 0.461 nan 8.250 nan 0.000 0.447 24 N N -1.004 117.824 118.700 0.213 0.000 2.408 24 N HA 0.026 4.766 4.740 0.001 0.000 0.260 24 N C 0.675 176.425 175.510 0.400 0.000 1.242 24 N CA -0.461 52.822 53.050 0.390 0.000 0.959 24 N CB 0.378 38.959 38.487 0.156 0.000 1.201 24 N HN 0.724 nan 8.380 nan 0.000 0.511 25 W N 0.339 121.595 121.300 -0.072 0.000 2.317 25 W HA -0.214 4.447 4.660 0.001 0.000 0.318 25 W C 1.685 177.994 176.519 -0.351 0.000 1.227 25 W CA 1.986 58.849 57.345 -0.804 0.000 1.269 25 W CB -0.151 28.619 29.460 -1.149 0.000 1.155 25 W HN 0.712 nan 8.180 nan 0.000 0.484 26 E N 0.320 120.584 120.200 0.108 0.000 2.005 26 E HA -0.264 4.087 4.350 0.001 0.000 0.198 26 E C 1.765 178.297 176.600 -0.113 0.000 1.010 26 E CA 2.159 58.586 56.400 0.046 0.000 0.825 26 E CB -0.823 28.934 29.700 0.095 0.000 0.769 26 E HN 0.157 nan 8.360 nan 0.000 0.456 27 D N 0.025 120.397 120.400 -0.047 0.000 2.133 27 D HA -0.212 4.429 4.640 0.001 0.000 0.195 27 D C 1.784 178.038 176.300 -0.075 0.000 0.997 27 D CA 1.537 55.511 54.000 -0.043 0.000 0.840 27 D CB -0.501 40.290 40.800 -0.014 0.000 0.947 27 D HN 0.233 nan 8.370 nan 0.000 0.452 28 A N 0.896 123.650 122.820 -0.109 0.000 1.859 28 A HA -0.273 4.048 4.320 0.001 0.000 0.217 28 A C 2.181 179.654 177.584 -0.185 0.000 1.198 28 A CA 2.234 54.200 52.037 -0.118 0.000 0.629 28 A CB -0.769 18.205 19.000 -0.044 0.000 0.830 28 A HN 0.199 nan 8.150 nan 0.000 0.446 29 E N 0.432 120.378 120.200 -0.423 0.000 2.033 29 E HA -0.172 4.179 4.350 0.001 0.000 0.199 29 E C 2.181 178.654 176.600 -0.213 0.000 1.011 29 E CA 2.072 58.217 56.400 -0.425 0.000 0.815 29 E CB -0.536 28.758 29.700 -0.677 0.000 0.755 29 E HN 0.496 nan 8.360 nan 0.000 0.451 30 S N -0.397 115.209 115.700 -0.157 0.000 2.402 30 S HA -0.166 4.305 4.470 0.001 0.000 0.233 30 S C 1.664 176.224 174.600 -0.067 0.000 1.030 30 S CA 1.161 59.304 58.200 -0.096 0.000 1.003 30 S CB -0.578 62.588 63.200 -0.056 0.000 0.813 30 S HN 0.426 nan 8.310 nan 0.000 0.477 31 F N 1.689 121.517 119.950 -0.204 0.000 2.051 31 F HA -0.214 4.314 4.527 0.001 0.000 0.296 31 F C 2.533 178.193 175.800 -0.233 0.000 1.122 31 F CA 1.395 59.255 58.000 -0.234 0.000 1.201 31 F CB -0.600 38.213 39.000 -0.312 0.000 0.978 31 F HN 0.194 nan 8.300 nan 0.000 0.472 32 c N 1.073 119.591 118.600 -0.137 0.000 2.388 32 c HA -0.233 4.337 4.570 0.001 0.000 0.277 32 c C 2.587 176.559 174.090 -0.197 0.000 1.210 32 c CA 1.581 57.828 56.329 -0.137 0.000 1.743 32 c CB -1.429 41.083 42.510 0.005 0.000 2.047 32 c HN 0.543 nan 8.230 nan 0.000 0.458 33 E N 0.396 120.457 120.200 -0.231 0.000 2.187 33 E HA -0.260 4.090 4.350 0.001 0.000 0.199 33 E C 1.901 178.361 176.600 -0.234 0.000 1.004 33 E CA 1.493 57.724 56.400 -0.281 0.000 0.813 33 E CB -0.265 29.267 29.700 -0.279 0.000 0.736 33 E HN 0.725 nan 8.360 nan 0.000 0.468 34 E N -0.398 119.654 120.200 -0.246 0.000 2.276 34 E HA -0.003 4.348 4.350 0.001 0.000 0.193 34 E C 2.112 178.552 176.600 -0.266 0.000 0.983 34 E CA 0.361 56.622 56.400 -0.232 0.000 0.861 34 E CB 0.129 29.702 29.700 -0.211 0.000 0.817 34 E HN 0.273 nan 8.360 nan 0.000 0.485 35 G N 1.204 109.788 108.800 -0.361 0.000 2.511 35 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 35 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 35 G C 0.738 175.546 174.900 -0.154 0.000 1.218 35 G CA 0.642 45.573 45.100 -0.282 0.000 0.788 35 G HN 0.121 nan 8.290 nan 0.000 0.560 36 V N 1.037 120.835 119.914 -0.193 0.000 2.380 36 V HA 0.300 4.421 4.120 0.001 0.000 0.272 36 V C 0.404 176.294 176.094 -0.340 0.000 1.011 36 V CA -0.553 61.519 62.300 -0.379 0.000 0.826 36 V CB 0.750 32.031 31.823 -0.904 0.000 1.040 36 V HN 0.635 nan 8.190 nan 0.000 0.441 37 K N 1.388 121.653 120.400 -0.225 0.000 2.572 37 K HA -0.373 3.948 4.320 0.001 0.000 0.165 37 K C 1.628 178.137 176.600 -0.150 0.000 0.810 37 K CA 2.649 58.841 56.287 -0.158 0.000 0.485 37 K CB -1.516 30.914 32.500 -0.117 0.000 0.724 37 K HN 0.787 nan 8.250 nan 0.000 0.811 38 T N 0.212 114.715 114.554 -0.087 0.000 3.155 38 T HA 0.063 4.414 4.350 0.001 0.000 0.264 38 T C 0.623 175.288 174.700 -0.059 0.000 1.160 38 T CA 0.472 62.556 62.100 -0.026 0.000 1.075 38 T CB -0.227 68.691 68.868 0.083 0.000 0.921 38 T HN 0.295 nan 8.240 nan 0.000 0.533 39 S N 1.452 117.073 115.700 -0.132 0.000 2.569 39 S HA 0.309 4.780 4.470 0.001 0.000 0.274 39 S C -0.195 174.218 174.600 -0.310 0.000 1.353 39 S CA -0.119 58.048 58.200 -0.054 0.000 1.023 39 S CB 0.131 63.345 63.200 0.023 0.000 0.876 39 S HN 0.739 nan 8.310 nan 0.000 0.540 40 H N -1.300 117.798 119.070 0.048 0.000 3.003 40 H HA 0.362 4.919 4.556 0.002 0.000 0.327 40 H C -0.751 174.582 175.328 0.009 0.000 1.353 40 H CA -0.885 55.154 56.048 -0.015 0.000 1.142 40 H CB 0.352 30.097 29.762 -0.029 0.000 1.864 40 H HN 0.378 nan 8.280 nan 0.000 0.529 41 L N 1.572 122.839 121.223 0.073 0.000 2.482 41 L HA 0.145 4.486 4.340 0.001 0.000 0.273 41 L C 0.396 177.320 176.870 0.091 0.000 1.228 41 L CA -0.587 54.281 54.840 0.047 0.000 0.827 41 L CB 0.260 42.268 42.059 -0.085 0.000 1.099 41 L HN 0.426 nan 8.230 nan 0.000 0.494 42 V N -0.295 119.692 119.914 0.121 0.000 3.032 42 V HA 0.111 4.232 4.120 0.001 0.000 0.307 42 V C 0.336 176.441 176.094 0.018 0.000 1.097 42 V CA -0.460 61.910 62.300 0.116 0.000 1.191 42 V CB 0.775 32.726 31.823 0.214 0.000 0.964 42 V HN 0.704 nan 8.190 nan 0.000 0.494 43 S N 4.030 119.724 115.700 -0.009 0.000 2.502 43 S HA 0.668 5.139 4.470 0.001 0.000 0.304 43 S C -0.504 174.104 174.600 0.015 0.000 1.097 43 S CA -0.502 57.663 58.200 -0.059 0.000 1.045 43 S CB 1.358 64.499 63.200 -0.099 0.000 1.019 43 S HN 0.627 nan 8.310 nan 0.000 0.481 44 I N 3.469 124.054 120.570 0.025 0.000 2.361 44 I HA 0.263 4.434 4.170 0.001 0.000 0.282 44 I C 0.997 177.239 176.117 0.208 0.000 1.075 44 I CA -0.129 61.273 61.300 0.171 0.000 1.205 44 I CB 0.227 38.417 38.000 0.316 0.000 1.406 44 I HN 0.755 nan 8.210 nan 0.000 0.481 45 E N 2.813 123.116 120.200 0.172 0.000 2.285 45 E HA -0.030 4.321 4.350 0.001 0.000 0.194 45 E C 0.441 177.143 176.600 0.171 0.000 0.997 45 E CA 0.442 56.939 56.400 0.163 0.000 0.845 45 E CB 0.415 30.210 29.700 0.159 0.000 0.782 45 E HN 0.692 nan 8.360 nan 0.000 0.491 46 S N -2.070 113.744 115.700 0.190 0.000 2.596 46 S HA 0.257 4.727 4.470 0.001 0.000 0.270 46 S C 0.608 175.300 174.600 0.154 0.000 1.155 46 S CA -0.638 57.659 58.200 0.162 0.000 0.827 46 S CB 1.654 64.957 63.200 0.172 0.000 1.130 46 S HN -0.071 nan 8.310 nan 0.000 0.467 47 S N 1.176 116.945 115.700 0.117 0.000 2.387 47 S HA -0.053 4.418 4.470 0.001 0.000 0.230 47 S C 1.998 176.662 174.600 0.108 0.000 1.035 47 S CA 1.671 59.928 58.200 0.095 0.000 1.014 47 S CB -1.165 62.075 63.200 0.066 0.000 0.836 47 S HN 1.087 nan 8.310 nan 0.000 0.466 48 G N 1.190 110.077 108.800 0.144 0.000 2.421 48 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 48 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 48 G C 1.246 176.171 174.900 0.042 0.000 1.171 48 G CA 0.942 46.149 45.100 0.179 0.000 0.775 48 G HN 0.586 nan 8.290 nan 0.000 0.543 49 E N 0.147 120.376 120.200 0.048 0.000 2.077 49 E HA -0.038 4.313 4.350 0.001 0.000 0.193 49 E C 2.664 179.228 176.600 -0.059 0.000 0.989 49 E CA 0.936 57.245 56.400 -0.152 0.000 0.800 49 E CB -0.484 29.306 29.700 0.151 0.000 0.746 49 E HN 0.327 nan 8.360 nan 0.000 0.452 50 G N 0.682 109.524 108.800 0.069 0.000 2.440 50 G HA2 -0.300 3.660 3.960 0.001 0.000 0.218 50 G HA3 -0.300 3.660 3.960 0.001 0.000 0.218 50 G C 1.006 175.935 174.900 0.049 0.000 1.154 50 G CA 1.208 46.376 45.100 0.112 0.000 0.767 50 G HN 0.270 nan 8.290 nan 0.000 0.552 51 D N -0.777 119.641 120.400 0.031 0.000 2.264 51 D HA -0.041 4.600 4.640 0.001 0.000 0.208 51 D C 1.772 178.056 176.300 -0.027 0.000 0.966 51 D CA 0.354 54.365 54.000 0.018 0.000 0.864 51 D CB -0.123 40.705 40.800 0.046 0.000 0.933 51 D HN 0.323 nan 8.370 nan 0.000 0.499 52 F N 0.569 120.355 119.950 -0.274 0.000 2.118 52 F HA -0.110 4.418 4.527 0.001 0.000 0.293 52 F C 2.069 177.685 175.800 -0.307 0.000 1.102 52 F CA 0.834 58.608 58.000 -0.377 0.000 1.247 52 F CB -0.442 38.076 39.000 -0.804 0.000 1.017 52 F HN -0.204 nan 8.300 nan 0.000 0.475 53 V N 0.999 120.751 119.914 -0.270 0.000 2.380 53 V HA -0.349 3.772 4.120 0.001 0.000 0.251 53 V C 2.698 178.665 176.094 -0.212 0.000 1.063 53 V CA 1.737 63.882 62.300 -0.257 0.000 1.055 53 V CB -1.749 30.041 31.823 -0.056 0.000 0.657 53 V HN 0.518 nan 8.190 nan 0.000 0.455 54 A N -0.512 122.232 122.820 -0.127 0.000 1.835 54 A HA -0.310 4.011 4.320 0.001 0.000 0.215 54 A C 2.183 179.689 177.584 -0.130 0.000 1.199 54 A CA 2.130 54.126 52.037 -0.069 0.000 0.615 54 A CB -0.619 18.376 19.000 -0.009 0.000 0.838 54 A HN 0.592 nan 8.150 nan 0.000 0.444 55 Q N -0.582 119.109 119.800 -0.182 0.000 2.061 55 Q HA -0.162 4.179 4.340 0.001 0.000 0.204 55 Q C 2.186 178.029 176.000 -0.261 0.000 0.984 55 Q CA 1.504 57.192 55.803 -0.191 0.000 0.846 55 Q CB -0.388 28.234 28.738 -0.193 0.000 0.902 55 Q HN 0.683 nan 8.270 nan 0.000 0.421 56 L N 0.205 121.158 121.223 -0.450 0.000 1.956 56 L HA -0.264 4.077 4.340 0.001 0.000 0.216 56 L C 2.293 179.007 176.870 -0.260 0.000 1.073 56 L CA 1.432 56.004 54.840 -0.446 0.000 0.762 56 L CB -0.401 41.282 42.059 -0.626 0.000 0.889 56 L HN 0.148 nan 8.230 nan 0.000 0.433 57 V N 0.127 119.904 119.914 -0.227 0.000 2.324 57 V HA -0.332 3.789 4.120 0.001 0.000 0.250 57 V C 2.658 178.677 176.094 -0.126 0.000 1.060 57 V CA 1.843 64.026 62.300 -0.194 0.000 1.042 57 V CB -0.955 30.749 31.823 -0.199 0.000 0.650 57 V HN 0.618 nan 8.190 nan 0.000 0.450 58 A N -1.139 121.634 122.820 -0.078 0.000 2.121 58 A HA -0.193 4.127 4.320 0.001 0.000 0.218 58 A C 2.250 179.814 177.584 -0.033 0.000 1.154 58 A CA 1.735 53.764 52.037 -0.013 0.000 0.679 58 A CB -0.284 18.710 19.000 -0.010 0.000 0.795 58 A HN 0.673 nan 8.150 nan 0.000 0.458 59 E N -1.061 119.091 120.200 -0.080 0.000 2.290 59 E HA 0.012 4.363 4.350 0.001 0.000 0.197 59 E C 1.204 177.758 176.600 -0.077 0.000 0.948 59 E CA 0.183 56.538 56.400 -0.074 0.000 0.895 59 E CB 0.175 29.817 29.700 -0.097 0.000 0.865 59 E HN 0.250 nan 8.360 nan 0.000 0.486 60 K N 0.133 120.468 120.400 -0.108 0.000 2.354 60 K HA 0.257 4.578 4.320 0.001 0.000 0.194 60 K C 0.220 176.756 176.600 -0.107 0.000 1.038 60 K CA 0.154 56.372 56.287 -0.116 0.000 1.052 60 K CB 1.181 33.585 32.500 -0.160 0.000 0.861 60 K HN 0.176 nan 8.250 nan 0.000 0.535 61 I N 1.510 122.024 120.570 -0.094 0.000 2.420 61 I HA 0.175 4.345 4.170 0.001 0.000 0.282 61 I C 0.451 176.604 176.117 0.059 0.000 1.019 61 I CA -0.318 60.941 61.300 -0.069 0.000 1.130 61 I CB 1.668 39.535 38.000 -0.221 0.000 1.262 61 I HN -0.245 nan 8.210 nan 0.000 0.454 62 K N 1.780 122.212 120.400 0.053 0.000 2.214 62 K HA 0.076 4.397 4.320 0.001 0.000 0.201 62 K C 0.638 177.290 176.600 0.087 0.000 1.049 62 K CA 0.411 56.739 56.287 0.068 0.000 0.978 62 K CB 0.028 32.539 32.500 0.019 0.000 0.842 62 K HN 0.693 nan 8.250 nan 0.000 0.474 63 T N 1.394 115.992 114.554 0.072 0.000 2.819 63 T HA -0.068 4.283 4.350 0.001 0.000 0.282 63 T C 0.326 175.088 174.700 0.104 0.000 1.013 63 T CA -0.019 62.117 62.100 0.060 0.000 1.159 63 T CB 0.118 69.013 68.868 0.045 0.000 1.007 63 T HN 0.235 nan 8.240 nan 0.000 0.514 64 S N 4.352 120.053 115.700 0.001 0.000 2.870 64 S HA 0.173 4.644 4.470 0.001 0.000 0.334 64 S C 0.294 174.839 174.600 -0.093 0.000 1.115 64 S CA -0.982 57.154 58.200 -0.105 0.000 1.570 64 S CB -1.429 61.699 63.200 -0.121 0.000 1.405 64 S HN 0.667 nan 8.310 nan 0.000 0.605 65 F N 1.031 120.924 119.950 -0.096 0.000 2.139 65 F HA 0.512 5.040 4.527 0.001 0.000 0.273 65 F C 1.596 177.307 175.800 -0.147 0.000 1.058 65 F CA -0.901 57.031 58.000 -0.113 0.000 1.149 65 F CB 0.230 39.163 39.000 -0.112 0.000 1.739 65 F HN 0.439 nan 8.300 nan 0.000 0.536 66 Q N -2.513 117.306 119.800 0.030 0.000 2.225 66 Q HA 0.266 4.607 4.340 0.001 0.000 0.230 66 Q C -1.535 174.271 176.000 -0.323 0.000 0.729 66 Q CA -0.072 55.581 55.803 -0.252 0.000 0.918 66 Q CB 0.933 29.558 28.738 -0.187 0.000 1.262 66 Q HN 0.710 nan 8.270 nan 0.000 0.473 67 Y N -0.966 119.426 120.300 0.152 0.000 2.597 67 Y HA 0.544 5.095 4.550 0.001 0.000 0.340 67 Y C -1.060 174.790 175.900 -0.084 0.000 1.097 67 Y CA -0.967 57.156 58.100 0.040 0.000 1.037 67 Y CB 2.216 40.590 38.460 -0.143 0.000 1.305 67 Y HN -0.245 nan 8.280 nan 0.000 0.463 68 V N 1.243 121.208 119.914 0.085 0.000 2.531 68 V HA 0.246 4.367 4.120 0.001 0.000 0.301 68 V C -0.903 175.277 176.094 0.143 0.000 1.034 68 V CA -1.269 60.984 62.300 -0.078 0.000 0.865 68 V CB 1.318 33.050 31.823 -0.150 0.000 0.995 68 V HN 0.749 nan 8.190 nan 0.000 0.424 69 W N 4.646 125.990 121.300 0.073 0.000 2.223 69 W HA 0.383 5.043 4.660 0.001 0.000 0.334 69 W C -0.092 176.475 176.519 0.081 0.000 1.334 69 W CA -0.161 57.247 57.345 0.106 0.000 1.246 69 W CB 0.631 30.113 29.460 0.038 0.000 1.184 69 W HN 0.353 nan 8.180 nan 0.000 0.563 70 I N 1.644 122.482 120.570 0.447 0.000 2.957 70 I HA 0.325 4.496 4.170 0.001 0.000 0.310 70 I C 1.212 177.456 176.117 0.211 0.000 1.063 70 I CA -0.719 60.688 61.300 0.178 0.000 1.033 70 I CB 1.973 39.962 38.000 -0.017 0.000 1.230 70 I HN 0.499 nan 8.210 nan 0.000 0.447 71 G N 4.360 113.211 108.800 0.084 0.000 2.956 71 G HA2 0.076 4.037 3.960 0.001 0.000 0.207 71 G HA3 0.076 4.037 3.960 0.001 0.000 0.207 71 G C 0.422 175.443 174.900 0.201 0.000 1.162 71 G CA 0.007 45.213 45.100 0.178 0.000 0.796 71 G HN 0.378 nan 8.290 nan 0.000 0.527 72 L N 0.997 122.248 121.223 0.046 0.000 2.281 72 L HA 0.482 4.822 4.340 0.001 0.000 0.285 72 L C 0.169 177.047 176.870 0.014 0.000 1.074 72 L CA -0.496 54.301 54.840 -0.071 0.000 0.817 72 L CB 1.021 42.857 42.059 -0.371 0.000 1.168 72 L HN 0.099 nan 8.230 nan 0.000 0.434 73 R N 4.430 124.864 120.500 -0.110 0.000 2.744 73 R HA 0.511 4.852 4.340 0.001 0.000 0.279 73 R C -0.993 175.241 176.300 -0.111 0.000 0.977 73 R CA -0.796 55.120 56.100 -0.305 0.000 0.906 73 R CB 1.935 31.769 30.300 -0.777 0.000 1.197 73 R HN 0.561 nan 8.270 nan 0.000 0.463 74 I N 4.623 125.145 120.570 -0.081 0.000 2.379 74 I HA 0.012 4.183 4.170 0.001 0.000 0.290 74 I C 1.002 177.066 176.117 -0.088 0.000 1.063 74 I CA -0.209 61.079 61.300 -0.019 0.000 1.351 74 I CB 1.679 39.679 38.000 0.001 0.000 1.410 74 I HN 0.538 nan 8.210 nan 0.000 0.505 75 Q N 3.434 123.199 119.800 -0.060 0.000 2.378 75 Q HA 0.014 4.355 4.340 0.001 0.000 0.205 75 Q C 0.201 176.173 176.000 -0.046 0.000 0.954 75 Q CA 0.434 56.202 55.803 -0.059 0.000 0.901 75 Q CB -0.470 28.244 28.738 -0.039 0.000 0.981 75 Q HN 0.587 nan 8.270 nan 0.000 0.483 76 N N 1.393 120.070 118.700 -0.038 0.000 2.329 76 N HA -0.055 4.686 4.740 0.001 0.000 0.237 76 N C 0.875 176.362 175.510 -0.038 0.000 1.258 76 N CA 0.462 53.493 53.050 -0.033 0.000 0.866 76 N CB 0.540 39.009 38.487 -0.030 0.000 1.102 76 N HN 0.014 nan 8.380 nan 0.000 0.440 77 K N 0.549 120.931 120.400 -0.030 0.000 2.308 77 K HA 0.049 4.369 4.320 0.001 0.000 0.197 77 K C -0.243 176.340 176.600 -0.028 0.000 1.049 77 K CA 0.362 56.633 56.287 -0.027 0.000 0.991 77 K CB 0.178 32.667 32.500 -0.017 0.000 0.836 77 K HN 0.532 nan 8.250 nan 0.000 0.500 78 E N 1.497 121.677 120.200 -0.032 0.000 2.408 78 E HA -0.039 4.312 4.350 0.001 0.000 0.259 78 E C 0.775 177.346 176.600 -0.047 0.000 1.110 78 E CA 0.273 56.649 56.400 -0.040 0.000 0.929 78 E CB 0.451 30.122 29.700 -0.049 0.000 0.971 78 E HN 0.072 nan 8.360 nan 0.000 0.438 79 Q N 0.438 120.204 119.800 -0.056 0.000 2.181 79 Q HA -0.191 4.149 4.340 0.001 0.000 0.205 79 Q C -0.035 175.929 176.000 -0.060 0.000 0.980 79 Q CA 1.212 56.982 55.803 -0.055 0.000 0.862 79 Q CB -0.147 28.550 28.738 -0.068 0.000 0.905 79 Q HN 0.499 nan 8.270 nan 0.000 0.429 80 Q N -2.701 117.051 119.800 -0.079 0.000 2.462 80 Q HA 0.328 4.669 4.340 0.001 0.000 0.285 80 Q C -0.511 175.438 176.000 -0.085 0.000 1.035 80 Q CA -0.697 55.057 55.803 -0.082 0.000 0.799 80 Q CB 0.785 29.459 28.738 -0.106 0.000 1.452 80 Q HN 0.022 nan 8.270 nan 0.000 0.404 81 C N -0.328 118.930 119.300 -0.070 0.000 2.697 81 C HA 0.361 4.822 4.460 0.001 0.000 0.267 81 C C 0.438 175.381 174.990 -0.078 0.000 1.278 81 C CA -0.249 58.732 59.018 -0.062 0.000 1.708 81 C CB -1.116 26.604 27.740 -0.033 0.000 1.860 81 C HN 0.625 nan 8.230 nan 0.000 0.589 82 R N 2.169 122.599 120.500 -0.117 0.000 2.404 82 R HA 0.097 4.437 4.340 0.001 0.000 0.315 82 R C 1.373 177.580 176.300 -0.155 0.000 1.032 82 R CA 0.024 56.040 56.100 -0.140 0.000 0.992 82 R CB 0.392 30.571 30.300 -0.201 0.000 0.959 82 R HN 0.569 nan 8.270 nan 0.000 0.428 83 S N 2.198 117.841 115.700 -0.096 0.000 2.461 83 S HA -0.064 4.407 4.470 0.001 0.000 0.228 83 S C 0.089 174.654 174.600 -0.059 0.000 1.005 83 S CA 0.515 58.675 58.200 -0.066 0.000 0.942 83 S CB -0.383 62.800 63.200 -0.027 0.000 0.776 83 S HN 0.722 nan 8.310 nan 0.000 0.514 84 E N -1.080 119.077 120.200 -0.071 0.000 2.390 84 E HA 0.493 4.844 4.350 0.001 0.000 0.277 84 E C -1.486 175.108 176.600 -0.010 0.000 0.939 84 E CA -1.341 55.067 56.400 0.013 0.000 0.769 84 E CB 0.332 30.083 29.700 0.085 0.000 1.251 84 E HN 0.231 nan 8.360 nan 0.000 0.450 85 W N 0.894 122.202 121.300 0.013 0.000 1.966 85 W HA 0.214 4.875 4.660 0.001 0.000 0.367 85 W C 1.562 178.087 176.519 0.010 0.000 1.451 85 W CA -0.087 57.266 57.345 0.013 0.000 1.538 85 W CB 0.359 29.828 29.460 0.016 0.000 1.251 85 W HN 0.653 nan 8.180 nan 0.000 0.671 86 S N 0.272 116.142 115.700 0.283 0.000 2.906 86 S HA -0.047 4.424 4.470 0.001 0.000 0.234 86 S C 0.073 174.747 174.600 0.122 0.000 0.973 86 S CA 0.409 58.702 58.200 0.154 0.000 1.036 86 S CB -1.085 62.187 63.200 0.119 0.000 0.798 86 S HN 0.493 nan 8.310 nan 0.000 0.498 87 D N -0.978 119.504 120.400 0.137 0.000 2.651 87 D HA 0.363 5.004 4.640 0.001 0.000 0.280 87 D C 0.659 177.002 176.300 0.072 0.000 1.496 87 D CA -0.041 54.003 54.000 0.074 0.000 0.792 87 D CB -0.365 40.452 40.800 0.030 0.000 1.144 87 D HN 0.483 nan 8.370 nan 0.000 0.470 88 A N 0.154 123.034 122.820 0.100 0.000 2.860 88 A HA -0.127 4.194 4.320 0.001 0.000 0.267 88 A C 0.621 178.266 177.584 0.102 0.000 1.421 88 A CA 1.004 53.094 52.037 0.089 0.000 0.831 88 A CB -2.566 16.466 19.000 0.055 0.000 1.041 88 A HN 1.036 nan 8.150 nan 0.000 0.623 89 S N 0.017 115.809 115.700 0.153 0.000 2.549 89 S HA 0.770 5.240 4.470 0.001 0.000 0.297 89 S C 0.171 174.957 174.600 0.309 0.000 1.115 89 S CA 0.234 58.526 58.200 0.153 0.000 1.059 89 S CB 1.786 65.009 63.200 0.039 0.000 1.046 89 S HN 1.780 nan 8.310 nan 0.000 0.506 90 S N 1.289 117.126 115.700 0.229 0.000 2.585 90 S HA 0.388 4.859 4.470 0.001 0.000 0.273 90 S C -0.019 174.826 174.600 0.409 0.000 1.339 90 S CA -0.859 57.486 58.200 0.242 0.000 1.028 90 S CB 0.381 63.664 63.200 0.140 0.000 0.906 90 S HN 0.759 nan 8.310 nan 0.000 0.528 91 V N 3.856 123.943 119.914 0.289 0.000 2.322 91 V HA 0.180 4.301 4.120 0.001 0.000 0.258 91 V C 1.195 177.433 176.094 0.240 0.000 1.074 91 V CA -0.524 61.967 62.300 0.319 0.000 0.909 91 V CB -0.576 31.178 31.823 -0.115 0.000 1.090 91 V HN 1.016 nan 8.190 nan 0.000 0.486 92 N N 3.532 122.419 118.700 0.312 0.000 2.254 92 N HA 0.002 4.743 4.740 0.001 0.000 0.190 92 N C -0.143 175.536 175.510 0.281 0.000 1.107 92 N CA -0.014 53.167 53.050 0.218 0.000 0.869 92 N CB 0.563 39.151 38.487 0.168 0.000 0.983 92 N HN 0.610 nan 8.380 nan 0.000 0.487 93 Y N 0.660 121.071 120.300 0.185 0.000 2.386 93 Y HA 0.435 4.985 4.550 0.001 0.000 0.334 93 Y C -1.385 174.615 175.900 0.167 0.000 1.002 93 Y CA -0.765 57.426 58.100 0.152 0.000 1.068 93 Y CB 1.707 40.253 38.460 0.143 0.000 1.203 93 Y HN -0.097 nan 8.280 nan 0.000 0.443 94 E N 3.642 123.627 120.200 -0.359 0.000 2.343 94 E HA 0.309 4.660 4.350 0.001 0.000 0.270 94 E C -1.547 174.719 176.600 -0.557 0.000 0.895 94 E CA -1.209 54.967 56.400 -0.372 0.000 0.767 94 E CB 2.154 31.736 29.700 -0.197 0.000 1.248 94 E HN 0.521 nan 8.360 nan 0.000 0.440 95 N N 2.456 120.916 118.700 -0.399 0.000 2.805 95 N HA 0.184 4.925 4.740 0.001 0.000 0.216 95 N C -2.183 173.235 175.510 -0.152 0.000 1.447 95 N CA -0.058 52.818 53.050 -0.292 0.000 0.785 95 N CB 0.173 38.446 38.487 -0.357 0.000 1.458 95 N HN 0.282 nan 8.380 nan 0.000 0.547 96 L N 0.815 121.967 121.223 -0.117 0.000 2.307 96 L HA 0.520 4.861 4.340 0.001 0.000 0.282 96 L C 0.345 177.193 176.870 -0.037 0.000 1.051 96 L CA -1.105 53.688 54.840 -0.078 0.000 0.804 96 L CB 1.624 43.650 42.059 -0.054 0.000 1.197 96 L HN 0.231 nan 8.230 nan 0.000 0.431 97 V N 0.936 120.843 119.914 -0.011 0.000 2.585 97 V HA 0.064 4.185 4.120 0.001 0.000 0.296 97 V C 1.347 177.460 176.094 0.032 0.000 1.035 97 V CA -0.400 61.919 62.300 0.031 0.000 1.084 97 V CB -0.162 31.711 31.823 0.084 0.000 0.953 97 V HN 0.888 nan 8.190 nan 0.000 0.483 98 K N 3.222 123.596 120.400 -0.043 0.000 2.097 98 K HA -0.352 3.969 4.320 0.001 0.000 0.214 98 K C 1.648 178.004 176.600 -0.407 0.000 1.052 98 K CA 2.554 58.764 56.287 -0.128 0.000 0.932 98 K CB -0.589 31.863 32.500 -0.080 0.000 0.716 98 K HN 0.704 nan 8.250 nan 0.000 0.455 99 Q N -0.104 119.344 119.800 -0.588 0.000 2.376 99 Q HA -0.067 4.274 4.340 0.001 0.000 0.211 99 Q C 1.064 176.611 176.000 -0.754 0.000 0.986 99 Q CA 1.466 56.626 55.803 -1.071 0.000 0.886 99 Q CB -0.189 28.130 28.738 -0.699 0.000 0.927 99 Q HN 0.462 nan 8.270 nan 0.000 0.457 100 F N -1.316 118.459 119.950 -0.292 0.000 2.664 100 F HA 0.209 4.737 4.527 0.001 0.000 0.303 100 F C 0.679 176.420 175.800 -0.098 0.000 1.092 100 F CA -0.253 57.659 58.000 -0.147 0.000 1.305 100 F CB 0.695 39.631 39.000 -0.106 0.000 1.054 100 F HN -0.250 nan 8.300 nan 0.000 0.565 101 S N 1.643 117.357 115.700 0.023 0.000 3.489 101 S HA 0.184 4.654 4.470 0.001 0.000 0.227 101 S C 0.103 174.734 174.600 0.050 0.000 1.360 101 S CA -0.661 57.559 58.200 0.032 0.000 0.934 101 S CB -0.646 62.569 63.200 0.026 0.000 1.410 101 S HN 0.161 nan 8.310 nan 0.000 0.483 102 K N 3.385 123.791 120.400 0.011 0.000 2.166 102 K HA 0.136 4.456 4.320 0.001 0.000 0.273 102 K C 0.611 177.119 176.600 -0.153 0.000 1.095 102 K CA 0.016 56.277 56.287 -0.042 0.000 0.985 102 K CB 0.319 32.781 32.500 -0.063 0.000 1.172 102 K HN 0.436 nan 8.250 nan 0.000 0.401 103 K N 0.665 120.960 120.400 -0.175 0.000 2.358 103 K HA 0.111 4.432 4.320 0.001 0.000 0.197 103 K C -0.134 176.213 176.600 -0.422 0.000 1.025 103 K CA -0.099 56.030 56.287 -0.264 0.000 1.104 103 K CB 0.519 32.894 32.500 -0.208 0.000 0.855 103 K HN 0.424 nan 8.250 nan 0.000 0.531 104 c N 1.006 119.319 118.600 -0.478 0.000 2.382 104 c HA 0.455 5.026 4.570 0.001 0.000 0.327 104 c C -0.405 173.488 174.090 -0.329 0.000 1.250 104 c CA -1.072 54.898 56.329 -0.598 0.000 1.707 104 c CB -0.135 41.822 42.510 -0.921 0.000 2.272 104 c HN 0.261 nan 8.230 nan 0.000 0.506 105 Y N 1.594 121.835 120.300 -0.098 0.000 2.334 105 Y HA 0.635 5.186 4.550 0.001 0.000 0.328 105 Y C 0.580 176.670 175.900 0.318 0.000 1.130 105 Y CA 0.011 58.189 58.100 0.130 0.000 1.163 105 Y CB 1.028 39.539 38.460 0.085 0.000 1.207 105 Y HN 0.862 nan 8.280 nan 0.000 0.471 106 A N 1.940 125.087 122.820 0.546 0.000 2.602 106 A HA 0.750 5.070 4.320 0.001 0.000 0.290 106 A C -2.020 175.908 177.584 0.574 0.000 1.114 106 A CA -0.720 51.652 52.037 0.559 0.000 0.683 106 A CB 1.060 20.395 19.000 0.558 0.000 1.281 106 A HN 0.494 nan 8.150 nan 0.000 0.416 107 L N 0.936 122.449 121.223 0.483 0.000 2.399 107 L HA 0.595 4.935 4.340 0.001 0.000 0.265 107 L C 0.501 177.649 176.870 0.463 0.000 1.089 107 L CA 0.087 55.224 54.840 0.495 0.000 0.802 107 L CB 1.124 43.377 42.059 0.323 0.000 1.180 107 L HN 0.779 nan 8.230 nan 0.000 0.454 108 K N 1.561 122.163 120.400 0.336 0.000 2.259 108 K HA 0.372 4.693 4.320 0.001 0.000 0.249 108 K C -0.545 176.036 176.600 -0.032 0.000 0.942 108 K CA -0.795 55.462 56.287 -0.051 0.000 0.816 108 K CB 1.632 33.809 32.500 -0.538 0.000 1.155 108 K HN 0.534 nan 8.250 nan 0.000 0.428 109 K N 1.158 121.467 120.400 -0.152 0.000 2.149 109 K HA 0.149 4.469 4.320 0.001 0.000 0.245 109 K C 0.595 177.074 176.600 -0.202 0.000 1.024 109 K CA 1.290 57.465 56.287 -0.188 0.000 0.899 109 K CB 0.356 32.507 32.500 -0.581 0.000 1.038 109 K HN 0.798 nan 8.250 nan 0.000 0.496 110 G N 0.360 109.066 108.800 -0.157 0.000 2.212 110 G HA2 -0.294 3.667 3.960 0.001 0.000 0.266 110 G HA3 -0.294 3.667 3.960 0.001 0.000 0.266 110 G C 0.168 175.037 174.900 -0.052 0.000 0.978 110 G CA 0.974 46.003 45.100 -0.120 0.000 0.632 110 G HN 0.884 nan 8.290 nan 0.000 0.537 111 T N -3.342 111.208 114.554 -0.007 0.000 2.905 111 T HA 0.705 5.056 4.350 0.001 0.000 0.283 111 T C 1.053 175.805 174.700 0.088 0.000 1.031 111 T CA 0.232 62.372 62.100 0.068 0.000 1.002 111 T CB 1.687 70.652 68.868 0.162 0.000 1.200 111 T HN -0.093 nan 8.240 nan 0.000 0.560 112 E N -0.013 120.249 120.200 0.103 0.000 2.130 112 E HA -0.073 4.278 4.350 0.001 0.000 0.196 112 E C 0.931 177.594 176.600 0.104 0.000 0.998 112 E CA 1.089 57.541 56.400 0.086 0.000 0.806 112 E CB -0.428 29.319 29.700 0.080 0.000 0.738 112 E HN 0.711 nan 8.360 nan 0.000 0.459 113 L N -0.738 120.580 121.223 0.157 0.000 4.253 113 L HA -0.209 4.132 4.340 0.001 0.000 0.389 113 L C 0.670 177.656 176.870 0.193 0.000 1.092 113 L CA 0.483 55.433 54.840 0.183 0.000 1.053 113 L CB -0.951 41.184 42.059 0.127 0.000 2.114 113 L HN 0.208 nan 8.230 nan 0.000 0.607 114 R N -0.851 119.761 120.500 0.188 0.000 2.698 114 R HA 0.418 4.758 4.340 0.001 0.000 0.422 114 R C -0.332 176.033 176.300 0.108 0.000 1.073 114 R CA 0.336 56.538 56.100 0.170 0.000 1.054 114 R CB 0.772 31.130 30.300 0.098 0.000 1.373 114 R HN 0.191 nan 8.270 nan 0.000 0.593 115 T N -2.572 112.086 114.554 0.174 0.000 2.952 115 T HA 0.476 4.827 4.350 0.001 0.000 0.305 115 T C -1.091 173.736 174.700 0.211 0.000 1.064 115 T CA -0.705 61.369 62.100 -0.044 0.000 1.008 115 T CB 1.283 70.084 68.868 -0.112 0.000 1.078 115 T HN 0.209 nan 8.240 nan 0.000 0.459 116 W N 2.716 124.006 121.300 -0.018 0.000 2.316 116 W HA 0.608 5.270 4.660 0.002 0.000 0.308 116 W C -1.101 175.465 176.519 0.079 0.000 1.106 116 W CA -2.209 55.224 57.345 0.146 0.000 1.262 116 W CB -0.471 29.098 29.460 0.182 0.000 1.233 116 W HN 0.562 nan 8.180 nan 0.000 0.447 117 F N 4.019 124.257 119.950 0.480 0.000 2.443 117 F HA 0.262 4.790 4.527 0.002 0.000 0.335 117 F C 0.922 176.845 175.800 0.206 0.000 1.104 117 F CA -0.840 57.357 58.000 0.329 0.000 1.013 117 F CB 1.078 40.286 39.000 0.347 0.000 1.136 117 F HN 0.207 nan 8.300 nan 0.000 0.470 118 N N 2.481 121.270 118.700 0.148 0.000 2.473 118 N HA 0.583 5.323 4.740 0.001 0.000 0.291 118 N C -0.866 174.564 175.510 -0.135 0.000 1.083 118 N CA -0.514 52.399 53.050 -0.228 0.000 0.951 118 N CB 1.806 39.819 38.487 -0.789 0.000 1.164 118 N HN 0.504 nan 8.380 nan 0.000 0.480 119 V N -1.278 118.542 119.914 -0.156 0.000 3.105 119 V HA 0.545 4.666 4.120 0.001 0.000 0.311 119 V C -0.712 175.381 176.094 -0.001 0.000 1.287 119 V CA -1.357 60.864 62.300 -0.132 0.000 1.066 119 V CB 1.108 32.719 31.823 -0.354 0.000 1.105 119 V HN 0.672 nan 8.190 nan 0.000 0.462 120 Y N 0.021 120.269 120.300 -0.088 0.000 2.442 120 Y HA 0.263 4.813 4.550 0.001 0.000 0.330 120 Y C 1.149 177.090 175.900 0.069 0.000 1.129 120 Y CA -0.190 57.877 58.100 -0.055 0.000 1.365 120 Y CB 1.129 39.534 38.460 -0.092 0.000 1.233 120 Y HN 0.807 nan 8.280 nan 0.000 0.529 121 c N 5.079 123.444 118.600 -0.392 0.000 2.511 121 c HA 0.060 4.631 4.570 0.001 0.000 0.300 121 c C 1.907 175.719 174.090 -0.462 0.000 1.436 121 c CA 0.915 57.002 56.329 -0.403 0.000 1.628 121 c CB -1.759 40.513 42.510 -0.398 0.000 1.599 121 c HN 1.080 nan 8.230 nan 0.000 0.599 122 G N -0.403 107.848 108.800 -0.914 0.000 3.079 122 G HA2 0.110 4.070 3.960 0.001 0.000 0.233 122 G HA3 0.110 4.070 3.960 0.001 0.000 0.233 122 G C 0.433 175.275 174.900 -0.096 0.000 1.062 122 G CA 0.134 44.903 45.100 -0.552 0.000 0.809 122 G HN 0.466 nan 8.290 nan 0.000 0.535 123 T N 2.390 116.959 114.554 0.024 0.000 2.946 123 T HA 0.164 4.515 4.350 0.001 0.000 0.311 123 T C -0.153 174.586 174.700 0.065 0.000 1.063 123 T CA 0.232 62.382 62.100 0.084 0.000 1.139 123 T CB 1.213 70.103 68.868 0.037 0.000 0.994 123 T HN 0.085 nan 8.240 nan 0.000 0.547 124 E N 3.538 123.740 120.200 0.004 0.000 2.129 124 E HA 0.257 4.608 4.350 0.001 0.000 0.283 124 E C -0.205 176.310 176.600 -0.142 0.000 1.080 124 E CA 0.036 56.420 56.400 -0.027 0.000 0.867 124 E CB 0.452 30.143 29.700 -0.015 0.000 1.056 124 E HN 0.571 nan 8.360 nan 0.000 0.404 125 N N 2.882 121.420 118.700 -0.270 0.000 2.416 125 N HA 0.359 5.099 4.740 0.001 0.000 0.276 125 N C -2.753 172.541 175.510 -0.360 0.000 1.261 125 N CA -1.615 51.163 53.050 -0.454 0.000 0.790 125 N CB 3.139 40.998 38.487 -1.047 0.000 1.554 125 N HN 0.167 nan 8.380 nan 0.000 0.481 126 P HA 0.109 nan 4.420 nan 0.000 0.276 126 P C -1.280 175.944 177.300 -0.126 0.000 1.244 126 P CA 0.095 63.091 63.100 -0.173 0.000 0.801 126 P CB 1.058 32.639 31.700 -0.199 0.000 1.006 127 E N 0.292 120.495 120.200 0.005 0.000 2.440 127 E HA 0.574 4.925 4.350 0.001 0.000 0.263 127 E C -1.500 175.183 176.600 0.138 0.000 0.938 127 E CA -1.240 55.232 56.400 0.121 0.000 0.831 127 E CB 1.524 31.331 29.700 0.178 0.000 1.456 127 E HN 0.134 nan 8.360 nan 0.000 0.427 128 V N 0.436 120.455 119.914 0.175 0.000 2.610 128 V HA 0.252 4.373 4.120 0.001 0.000 0.298 128 V C -0.326 175.920 176.094 0.253 0.000 1.067 128 V CA -0.820 61.591 62.300 0.186 0.000 0.894 128 V CB 1.289 33.185 31.823 0.122 0.000 1.015 128 V HN 0.868 nan 8.190 nan 0.000 0.432 129 c N 3.598 122.399 118.600 0.334 0.000 2.345 129 c HA 0.854 5.425 4.570 0.001 0.000 0.369 129 c C 0.131 174.505 174.090 0.473 0.000 1.273 129 c CA -0.728 55.831 56.329 0.382 0.000 2.310 129 c CB 1.224 44.025 42.510 0.484 0.000 2.219 129 c HN 0.963 nan 8.230 nan 0.000 0.587 130 K N 0.781 121.435 120.400 0.423 0.000 2.571 130 K HA 0.518 4.839 4.320 0.001 0.000 0.252 130 K C -1.803 174.930 176.600 0.222 0.000 0.956 130 K CA -0.379 56.045 56.287 0.229 0.000 0.822 130 K CB 1.391 33.842 32.500 -0.082 0.000 1.286 130 K HN 0.847 nan 8.250 nan 0.000 0.439 131 Y N -0.694 119.582 120.300 -0.039 0.000 2.576 131 Y HA 0.574 5.125 4.550 0.001 0.000 0.346 131 Y C -1.192 174.686 175.900 -0.036 0.000 1.018 131 Y CA -0.961 57.084 58.100 -0.092 0.000 1.050 131 Y CB 2.008 40.307 38.460 -0.268 0.000 1.280 131 Y HN 0.326 nan 8.280 nan 0.000 0.474 132 T N 5.770 120.285 114.554 -0.065 0.000 2.832 132 T HA 0.329 4.680 4.350 0.001 0.000 0.313 132 T C -2.672 171.865 174.700 -0.271 0.000 1.035 132 T CA -1.223 60.791 62.100 -0.143 0.000 0.950 132 T CB 0.290 69.177 68.868 0.032 0.000 0.984 132 T HN 0.471 nan 8.240 nan 0.000 0.486 133 P HA 0.103 nan 4.420 nan 0.000 0.268 133 P C -0.364 176.802 177.300 -0.222 0.000 1.204 133 P CA -0.159 62.752 63.100 -0.315 0.000 0.768 133 P CB 1.005 32.499 31.700 -0.344 0.000 0.842 134 E N 2.220 122.356 120.200 -0.108 0.000 2.156 134 E HA 0.349 4.700 4.350 0.001 0.000 0.279 134 E C -0.852 175.702 176.600 -0.076 0.000 0.965 134 E CA -0.665 55.677 56.400 -0.095 0.000 0.789 134 E CB 0.623 30.290 29.700 -0.054 0.000 1.098 134 E HN 0.426 nan 8.360 nan 0.000 0.397 135 C N 0.000 119.245 119.300 -0.092 0.000 2.653 135 C HA 0.000 4.461 4.460 0.001 0.000 0.325 135 C CA 0.000 58.982 59.018 -0.061 0.000 1.963 135 C CB 0.000 27.698 27.740 -0.071 0.000 2.134 135 C HN 0.000 nan 8.230 nan 0.000 0.568