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 1doi_1_A DATA FIRST_RESID 1 DATA SEQUENCE PTVEYLNYEV VDDNGWDMYD DDVFGEASDM DLDDEDYGSL EVNEGEYILE DATA SEQUENCE AAEAQGYDWP FSCRAGACAN CAAIVLEGDI DMDMQQILSD EEVEDKNVRL DATA SEQUENCE TCIGSPDADE VKIVYNAKHL DYLQNRVI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 T N 0.167 114.733 114.554 0.020 0.000 2.792 2 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 2 T C -0.623 174.103 174.700 0.043 0.000 0.990 2 T CA -0.506 61.609 62.100 0.026 0.000 0.960 2 T CB 1.293 70.165 68.868 0.006 0.000 0.939 2 T HN 0.167 nan 8.240 nan 0.000 0.439 3 V N 3.409 123.377 119.914 0.090 0.000 2.357 3 V HA 0.369 4.489 4.120 -0.000 0.000 0.284 3 V C 0.306 176.505 176.094 0.174 0.000 1.018 3 V CA -0.864 61.520 62.300 0.140 0.000 0.841 3 V CB 1.306 33.257 31.823 0.212 0.000 0.991 3 V HN 0.870 nan 8.190 nan 0.000 0.437 4 E N 4.615 124.820 120.200 0.007 0.000 2.301 4 E HA 0.529 4.879 4.350 -0.000 0.000 0.275 4 E C -1.448 175.153 176.600 0.003 0.000 1.030 4 E CA -0.464 55.832 56.400 -0.174 0.000 0.852 4 E CB 1.122 30.574 29.700 -0.413 0.000 1.060 4 E HN 0.703 nan 8.360 nan 0.000 0.401 5 Y N 1.981 122.368 120.300 0.145 0.000 2.562 5 Y HA 0.667 5.217 4.550 0.000 0.000 0.345 5 Y C -1.788 174.436 175.900 0.541 0.000 1.045 5 Y CA -1.533 56.800 58.100 0.388 0.000 1.028 5 Y CB 1.054 39.765 38.460 0.419 0.000 1.297 5 Y HN 0.391 nan 8.280 nan 0.000 0.463 6 L N 3.286 124.906 121.223 0.662 0.000 2.470 6 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 6 L C -1.385 175.521 176.870 0.060 0.000 0.964 6 L CA -0.744 54.358 54.840 0.437 0.000 0.839 6 L CB 1.915 44.136 42.059 0.271 0.000 1.276 6 L HN 0.915 nan 8.230 nan 0.000 0.403 7 N N 2.788 121.383 118.700 -0.176 0.000 2.475 7 N HA -0.059 4.681 4.740 -0.000 0.000 0.267 7 N C 0.723 176.007 175.510 -0.378 0.000 1.169 7 N CA 0.273 52.858 53.050 -0.775 0.000 0.947 7 N CB 0.534 38.711 38.487 -0.517 0.000 1.061 7 N HN 0.769 nan 8.380 nan 0.000 0.466 8 Y N 3.802 123.830 120.300 -0.453 0.000 2.193 8 Y HA -0.278 4.270 4.550 -0.003 0.000 0.285 8 Y C 2.055 177.811 175.900 -0.239 0.000 1.166 8 Y CA 2.550 60.500 58.100 -0.250 0.000 1.181 8 Y CB 0.006 38.365 38.460 -0.168 0.000 0.976 8 Y HN 0.815 nan 8.280 nan 0.000 0.520 9 E N -1.013 118.958 120.200 -0.382 0.000 2.209 9 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 9 E C 1.826 178.154 176.600 -0.454 0.000 0.993 9 E CA 1.821 57.949 56.400 -0.454 0.000 0.819 9 E CB -0.740 28.758 29.700 -0.337 0.000 0.745 9 E HN 0.337 nan 8.360 nan 0.000 0.477 10 V N 0.985 120.668 119.914 -0.384 0.000 2.379 10 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 10 V C 2.465 178.218 176.094 -0.569 0.000 1.044 10 V CA 1.389 63.454 62.300 -0.392 0.000 1.036 10 V CB -0.206 31.492 31.823 -0.208 0.000 0.664 10 V HN 0.236 nan 8.190 nan 0.000 0.453 11 V N 0.605 120.257 119.914 -0.436 0.000 2.287 11 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 11 V C 2.385 178.154 176.094 -0.542 0.000 1.053 11 V CA 2.522 64.624 62.300 -0.329 0.000 1.027 11 V CB -0.670 31.003 31.823 -0.250 0.000 0.646 11 V HN 0.597 nan 8.190 nan 0.000 0.447 12 D N -0.252 119.689 120.400 -0.766 0.000 2.149 12 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 12 D C 1.823 177.862 176.300 -0.435 0.000 0.972 12 D CA 1.037 54.677 54.000 -0.600 0.000 0.835 12 D CB -0.192 40.194 40.800 -0.690 0.000 0.966 12 D HN 0.356 nan 8.370 nan 0.000 0.476 13 D N -0.373 119.749 120.400 -0.463 0.000 2.219 13 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 13 D C 1.320 177.349 176.300 -0.451 0.000 0.970 13 D CA 0.587 54.354 54.000 -0.389 0.000 0.851 13 D CB -0.189 40.398 40.800 -0.356 0.000 0.943 13 D HN 0.332 nan 8.370 nan 0.000 0.488 14 N N -0.307 117.978 118.700 -0.691 0.000 2.336 14 N HA 0.033 4.773 4.740 -0.000 0.000 0.189 14 N C 1.115 176.278 175.510 -0.577 0.000 1.113 14 N CA 0.616 53.155 53.050 -0.852 0.000 0.858 14 N CB 1.183 38.530 38.487 -1.899 0.000 0.970 14 N HN 0.136 nan 8.380 nan 0.000 0.471 15 G N 0.906 109.487 108.800 -0.364 0.000 2.168 15 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 15 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 15 G C -0.090 174.823 174.900 0.022 0.000 0.997 15 G CA -0.059 44.958 45.100 -0.138 0.000 0.708 15 G HN 0.234 nan 8.290 nan 0.000 0.520 16 W N 0.220 121.452 121.300 -0.113 0.000 2.093 16 W HA 0.569 5.230 4.660 0.002 0.000 0.352 16 W C 0.527 177.001 176.519 -0.075 0.000 1.294 16 W CA -0.524 56.757 57.345 -0.107 0.000 1.290 16 W CB 0.143 29.508 29.460 -0.157 0.000 1.149 16 W HN 0.267 nan 8.180 nan 0.000 0.606 17 D N 0.330 120.834 120.400 0.173 0.000 2.505 17 D HA 0.296 4.936 4.640 -0.000 0.000 0.249 17 D C 0.689 177.002 176.300 0.022 0.000 1.082 17 D CA -0.442 53.630 54.000 0.120 0.000 0.839 17 D CB 1.206 42.080 40.800 0.122 0.000 1.317 17 D HN 0.209 nan 8.370 nan 0.000 0.497 18 M N 2.415 121.986 119.600 -0.049 0.000 2.686 18 M HA -0.000 4.479 4.480 -0.000 0.000 0.246 18 M C 0.067 176.053 176.300 -0.524 0.000 1.096 18 M CA 0.926 56.036 55.300 -0.315 0.000 1.076 18 M CB 0.077 32.429 32.600 -0.414 0.000 1.504 18 M HN 0.553 nan 8.290 nan 0.000 0.524 19 Y N -1.237 119.063 120.300 0.001 0.000 2.430 19 Y HA 0.111 4.661 4.550 0.000 0.000 0.254 19 Y C 1.601 177.491 175.900 -0.017 0.000 1.088 19 Y CA -0.141 57.961 58.100 0.003 0.000 1.267 19 Y CB 0.417 38.890 38.460 0.022 0.000 1.204 19 Y HN 0.135 nan 8.280 nan 0.000 0.515 20 D N -0.632 119.813 120.400 0.075 0.000 2.422 20 D HA 0.036 4.676 4.640 -0.000 0.000 0.218 20 D C -0.064 176.195 176.300 -0.069 0.000 1.047 20 D CA 0.586 54.598 54.000 0.020 0.000 0.885 20 D CB 0.451 41.273 40.800 0.036 0.000 1.035 20 D HN 0.250 nan 8.370 nan 0.000 0.502 21 D N 0.955 121.266 120.400 -0.149 0.000 2.277 21 D HA 0.070 4.710 4.640 -0.000 0.000 0.250 21 D C -0.404 175.659 176.300 -0.396 0.000 1.032 21 D CA -0.286 53.524 54.000 -0.316 0.000 0.947 21 D CB 1.939 42.447 40.800 -0.487 0.000 1.159 21 D HN -0.172 nan 8.370 nan 0.000 0.460 22 D N 1.446 121.567 120.400 -0.465 0.000 2.631 22 D HA 0.052 4.691 4.640 -0.000 0.000 0.227 22 D C 0.964 176.877 176.300 -0.645 0.000 1.146 22 D CA -0.236 53.524 54.000 -0.400 0.000 1.009 22 D CB 0.084 40.719 40.800 -0.275 0.000 1.057 22 D HN -0.041 nan 8.370 nan 0.000 0.509 23 V N 2.071 121.543 119.914 -0.737 0.000 2.343 23 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 23 V C 1.662 177.340 176.094 -0.693 0.000 1.051 23 V CA 1.539 63.285 62.300 -0.923 0.000 1.036 23 V CB -0.493 30.894 31.823 -0.727 0.000 0.654 23 V HN 0.439 nan 8.190 nan 0.000 0.451 24 F N 0.641 120.432 119.950 -0.265 0.000 2.234 24 F HA 0.121 4.647 4.527 -0.001 0.000 0.296 24 F C 2.334 177.933 175.800 -0.335 0.000 1.089 24 F CA 1.055 58.924 58.000 -0.219 0.000 1.343 24 F CB -1.365 37.616 39.000 -0.032 0.000 1.040 24 F HN 0.182 nan 8.300 nan 0.000 0.498 25 G N -0.311 108.429 108.800 -0.099 0.000 2.421 25 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 25 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 25 G C 1.592 176.366 174.900 -0.210 0.000 1.171 25 G CA 0.689 45.708 45.100 -0.134 0.000 0.775 25 G HN 0.333 nan 8.290 nan 0.000 0.543 26 E N 0.397 120.408 120.200 -0.315 0.000 2.107 26 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 26 E C 2.894 179.419 176.600 -0.125 0.000 0.982 26 E CA 0.619 56.873 56.400 -0.242 0.000 0.809 26 E CB -0.113 29.310 29.700 -0.461 0.000 0.756 26 E HN 0.401 nan 8.360 nan 0.000 0.459 27 A N 0.860 123.550 122.820 -0.218 0.000 1.969 27 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 27 A C 2.210 179.512 177.584 -0.470 0.000 1.169 27 A CA 1.462 53.356 52.037 -0.238 0.000 0.635 27 A CB -0.418 18.395 19.000 -0.311 0.000 0.810 27 A HN 0.200 nan 8.150 nan 0.000 0.445 28 S N 0.049 115.378 115.700 -0.619 0.000 2.399 28 S HA -0.165 4.304 4.470 -0.000 0.000 0.231 28 S C 1.336 175.883 174.600 -0.088 0.000 1.022 28 S CA 1.597 59.607 58.200 -0.316 0.000 0.983 28 S CB -0.480 62.620 63.200 -0.166 0.000 0.803 28 S HN 0.581 nan 8.310 nan 0.000 0.480 29 D N 0.737 121.090 120.400 -0.078 0.000 2.348 29 D HA 0.094 4.734 4.640 -0.000 0.000 0.216 29 D C 1.011 177.311 176.300 0.000 0.000 0.970 29 D CA 0.461 54.447 54.000 -0.022 0.000 0.889 29 D CB -0.120 40.668 40.800 -0.020 0.000 0.912 29 D HN 0.484 nan 8.370 nan 0.000 0.524 30 M N -0.212 119.388 119.600 -0.000 0.000 1.801 30 M HA 0.068 4.548 4.480 -0.000 0.000 0.198 30 M C 0.291 176.612 176.300 0.034 0.000 1.248 30 M CA 0.191 55.502 55.300 0.018 0.000 0.893 30 M CB 0.404 33.016 32.600 0.020 0.000 1.199 30 M HN -0.335 nan 8.290 nan 0.000 0.482 31 D N 0.358 120.782 120.400 0.041 0.000 2.945 31 D HA 0.357 4.997 4.640 -0.000 0.000 0.369 31 D C -1.151 175.190 176.300 0.068 0.000 1.294 31 D CA -0.114 53.921 54.000 0.057 0.000 0.778 31 D CB -0.029 40.796 40.800 0.041 0.000 1.188 31 D HN 0.306 nan 8.370 nan 0.000 0.479 32 L N 0.529 121.808 121.223 0.094 0.000 2.473 32 L HA 0.225 4.565 4.340 -0.000 0.000 0.268 32 L C 0.755 177.697 176.870 0.121 0.000 1.215 32 L CA -0.368 54.537 54.840 0.108 0.000 0.823 32 L CB 0.450 42.601 42.059 0.153 0.000 1.099 32 L HN 0.121 nan 8.230 nan 0.000 0.483 33 D N 0.704 121.168 120.400 0.108 0.000 2.382 33 D HA -0.040 4.600 4.640 -0.000 0.000 0.240 33 D C 0.685 177.053 176.300 0.113 0.000 1.146 33 D CA -0.171 53.892 54.000 0.107 0.000 0.897 33 D CB 0.635 41.495 40.800 0.100 0.000 1.197 33 D HN 0.421 nan 8.370 nan 0.000 0.432 34 D N 0.793 121.255 120.400 0.103 0.000 2.190 34 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 34 D C 1.724 177.915 176.300 -0.181 0.000 0.992 34 D CA 1.035 55.076 54.000 0.068 0.000 0.854 34 D CB -0.001 40.918 40.800 0.198 0.000 0.936 34 D HN 0.704 nan 8.370 nan 0.000 0.462 35 E N 0.310 120.324 120.200 -0.309 0.000 2.347 35 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 35 E C 0.835 177.589 176.600 0.256 0.000 1.008 35 E CA 0.834 56.930 56.400 -0.506 0.000 0.852 35 E CB 0.035 29.680 29.700 -0.092 0.000 0.783 35 E HN 0.098 nan 8.360 nan 0.000 0.505 36 D N -0.503 120.075 120.400 0.296 0.000 2.271 36 D HA 0.021 4.661 4.640 -0.000 0.000 0.206 36 D C -0.555 176.023 176.300 0.463 0.000 0.967 36 D CA 0.749 54.985 54.000 0.393 0.000 0.867 36 D CB 0.279 41.202 40.800 0.204 0.000 0.960 36 D HN 0.196 nan 8.370 nan 0.000 0.509 37 Y N -0.473 119.963 120.300 0.227 0.000 2.479 37 Y HA 0.512 5.061 4.550 -0.001 0.000 0.338 37 Y C -0.154 175.595 175.900 -0.251 0.000 1.055 37 Y CA -0.304 57.785 58.100 -0.018 0.000 1.023 37 Y CB 1.537 40.017 38.460 0.035 0.000 1.287 37 Y HN 0.028 nan 8.280 nan 0.000 0.447 38 G N 1.604 109.168 108.800 -2.059 0.000 2.336 38 G HA2 0.459 4.419 3.960 -0.000 0.000 0.286 38 G HA3 0.459 4.419 3.960 -0.000 0.000 0.286 38 G C -1.843 172.350 174.900 -1.179 0.000 1.269 38 G CA -0.626 43.660 45.100 -1.357 0.000 0.873 38 G HN 0.678 nan 8.290 nan 0.000 0.494 39 S N -0.843 114.641 115.700 -0.360 0.000 2.536 39 S HA 0.725 5.195 4.470 -0.000 0.000 0.287 39 S C -1.452 173.282 174.600 0.224 0.000 1.101 39 S CA -0.442 57.719 58.200 -0.064 0.000 0.950 39 S CB 1.805 64.956 63.200 -0.081 0.000 1.056 39 S HN 0.978 nan 8.310 nan 0.000 0.481 40 L N 2.723 124.120 121.223 0.290 0.000 2.362 40 L HA 0.598 4.938 4.340 -0.000 0.000 0.275 40 L C -0.779 176.141 176.870 0.084 0.000 0.998 40 L CA -0.264 54.700 54.840 0.207 0.000 0.820 40 L CB 1.496 43.673 42.059 0.197 0.000 1.270 40 L HN 0.482 nan 8.230 nan 0.000 0.415 41 E N 3.891 124.106 120.200 0.025 0.000 2.229 41 E HA 0.475 4.825 4.350 -0.000 0.000 0.283 41 E C -1.214 175.373 176.600 -0.022 0.000 1.030 41 E CA -0.169 56.231 56.400 0.001 0.000 0.836 41 E CB 1.834 31.526 29.700 -0.013 0.000 1.068 41 E HN 0.402 nan 8.360 nan 0.000 0.401 42 V N 4.199 124.106 119.914 -0.012 0.000 2.569 42 V HA 0.203 4.323 4.120 -0.000 0.000 0.301 42 V C 0.113 176.193 176.094 -0.023 0.000 1.044 42 V CA -1.200 61.085 62.300 -0.024 0.000 0.874 42 V CB 1.888 33.711 31.823 -0.000 0.000 1.002 42 V HN 0.525 nan 8.190 nan 0.000 0.424 43 N N 2.678 121.354 118.700 -0.040 0.000 2.453 43 N HA 0.128 4.868 4.740 -0.000 0.000 0.253 43 N C 0.156 175.641 175.510 -0.041 0.000 1.252 43 N CA -0.092 52.933 53.050 -0.042 0.000 0.917 43 N CB 0.948 39.402 38.487 -0.056 0.000 1.117 43 N HN 0.678 nan 8.380 nan 0.000 0.442 44 E N -0.040 120.139 120.200 -0.035 0.000 2.414 44 E HA 0.108 4.458 4.350 -0.000 0.000 0.263 44 E C 0.860 177.422 176.600 -0.064 0.000 1.000 44 E CA 0.487 56.866 56.400 -0.035 0.000 0.914 44 E CB 0.393 30.078 29.700 -0.025 0.000 0.948 44 E HN 0.817 nan 8.360 nan 0.000 0.444 45 G N 3.430 112.181 108.800 -0.081 0.000 2.225 45 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 45 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 45 G C 0.272 175.029 174.900 -0.238 0.000 0.988 45 G CA 0.436 45.450 45.100 -0.143 0.000 0.625 45 G HN 0.570 nan 8.290 nan 0.000 0.527 46 E N 0.551 120.643 120.200 -0.179 0.000 2.200 46 E HA 0.497 4.847 4.350 -0.000 0.000 0.283 46 E C -0.267 176.259 176.600 -0.122 0.000 1.015 46 E CA -0.990 55.294 56.400 -0.193 0.000 0.819 46 E CB 0.311 29.945 29.700 -0.110 0.000 1.081 46 E HN 0.237 nan 8.360 nan 0.000 0.397 47 Y N 3.802 124.076 120.300 -0.044 0.000 2.620 47 Y HA -0.045 4.506 4.550 0.002 0.000 0.330 47 Y C 1.333 177.201 175.900 -0.054 0.000 1.186 47 Y CA 0.169 58.246 58.100 -0.038 0.000 1.467 47 Y CB 0.231 38.660 38.460 -0.052 0.000 1.262 47 Y HN 0.609 nan 8.280 nan 0.000 0.550 48 I N 1.936 122.604 120.570 0.164 0.000 2.226 48 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 48 I C 2.213 178.317 176.117 -0.022 0.000 1.100 48 I CA 1.090 62.436 61.300 0.077 0.000 1.374 48 I CB -0.225 37.880 38.000 0.174 0.000 1.057 48 I HN 0.639 nan 8.210 nan 0.000 0.413 49 L N 0.867 122.108 121.223 0.030 0.000 2.012 49 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 49 L C 2.349 179.103 176.870 -0.192 0.000 1.073 49 L CA 1.977 56.784 54.840 -0.054 0.000 0.748 49 L CB -0.560 41.487 42.059 -0.020 0.000 0.891 49 L HN 0.209 nan 8.230 nan 0.000 0.431 50 E N -0.616 119.515 120.200 -0.115 0.000 2.150 50 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 50 E C 2.162 178.648 176.600 -0.191 0.000 0.985 50 E CA 0.913 57.231 56.400 -0.136 0.000 0.814 50 E CB -0.270 29.415 29.700 -0.025 0.000 0.752 50 E HN 0.675 nan 8.360 nan 0.000 0.466 51 A N 1.484 124.191 122.820 -0.189 0.000 1.930 51 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 51 A C 2.380 179.715 177.584 -0.415 0.000 1.175 51 A CA 1.516 53.409 52.037 -0.240 0.000 0.627 51 A CB -0.503 18.391 19.000 -0.176 0.000 0.815 51 A HN 0.285 nan 8.150 nan 0.000 0.443 52 A N -0.125 122.335 122.820 -0.600 0.000 1.933 52 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 52 A C 1.909 179.058 177.584 -0.725 0.000 1.175 52 A CA 1.632 53.104 52.037 -0.941 0.000 0.628 52 A CB -0.459 17.427 19.000 -1.856 0.000 0.814 52 A HN 0.638 nan 8.150 nan 0.000 0.444 53 E N -0.305 119.607 120.200 -0.480 0.000 2.107 53 E HA -0.018 4.331 4.350 -0.000 0.000 0.191 53 E C 2.140 178.559 176.600 -0.302 0.000 0.982 53 E CA 0.750 56.958 56.400 -0.320 0.000 0.809 53 E CB -0.246 29.318 29.700 -0.227 0.000 0.756 53 E HN 0.599 nan 8.360 nan 0.000 0.459 54 A N 1.022 123.661 122.820 -0.302 0.000 2.172 54 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 54 A C 1.794 179.182 177.584 -0.326 0.000 1.154 54 A CA 0.917 52.801 52.037 -0.255 0.000 0.701 54 A CB -0.024 18.850 19.000 -0.209 0.000 0.789 54 A HN 0.066 nan 8.150 nan 0.000 0.465 55 Q N -1.374 118.108 119.800 -0.530 0.000 2.360 55 Q HA 0.190 4.530 4.340 -0.000 0.000 0.202 55 Q C 1.122 176.740 176.000 -0.637 0.000 0.915 55 Q CA 0.687 56.078 55.803 -0.687 0.000 0.943 55 Q CB 0.144 28.131 28.738 -1.253 0.000 1.064 55 Q HN 0.945 nan 8.270 nan 0.000 0.511 56 G N 0.622 109.168 108.800 -0.424 0.000 2.132 56 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 56 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 56 G C -0.556 174.316 174.900 -0.047 0.000 0.989 56 G CA -0.267 44.723 45.100 -0.183 0.000 0.676 56 G HN 0.193 nan 8.290 nan 0.000 0.522 57 Y N 0.724 120.902 120.300 -0.203 0.000 2.350 57 Y HA 0.517 5.065 4.550 -0.003 0.000 0.340 57 Y C 0.532 176.342 175.900 -0.151 0.000 1.006 57 Y CA -1.984 55.984 58.100 -0.220 0.000 1.166 57 Y CB 1.304 39.392 38.460 -0.620 0.000 1.168 57 Y HN 0.140 nan 8.280 nan 0.000 0.502 58 D N 3.666 124.219 120.400 0.255 0.000 2.767 58 D HA 0.098 4.738 4.640 -0.000 0.000 0.241 58 D C -0.816 175.739 176.300 0.425 0.000 1.187 58 D CA -0.299 53.860 54.000 0.265 0.000 0.999 58 D CB -0.129 40.805 40.800 0.222 0.000 1.042 58 D HN 0.211 nan 8.370 nan 0.000 0.510 59 W N 2.702 124.073 121.300 0.117 0.000 2.150 59 W HA 0.257 4.914 4.660 -0.006 0.000 0.341 59 W C -1.725 174.931 176.519 0.228 0.000 1.276 59 W CA -2.670 54.742 57.345 0.110 0.000 1.238 59 W CB -0.276 29.105 29.460 -0.131 0.000 1.128 59 W HN 0.245 nan 8.180 nan 0.000 0.581 60 P HA 0.198 nan 4.420 nan 0.000 0.268 60 P C -1.045 176.439 177.300 0.307 0.000 1.205 60 P CA 0.362 63.611 63.100 0.247 0.000 0.771 60 P CB 0.513 32.308 31.700 0.158 0.000 0.858 61 F N -1.371 118.624 119.950 0.075 0.000 2.744 61 F HA 0.553 5.088 4.527 0.014 0.000 0.311 61 F C -0.096 175.716 175.800 0.019 0.000 1.144 61 F CA -0.786 57.238 58.000 0.040 0.000 0.938 61 F CB 0.432 39.452 39.000 0.033 0.000 1.292 61 F HN 0.235 nan 8.300 nan 0.000 0.444 62 S N -0.084 115.653 115.700 0.062 0.000 3.730 62 S HA 0.040 4.510 4.470 -0.000 0.000 0.218 62 S C 1.683 176.382 174.600 0.165 0.000 1.053 62 S CA 0.735 58.908 58.200 -0.045 0.000 0.878 62 S CB -0.610 62.553 63.200 -0.061 0.000 1.064 62 S HN 1.212 nan 8.310 nan 0.000 0.583 63 C N 2.998 122.373 119.300 0.124 0.000 2.450 63 C HA 0.427 4.886 4.460 -0.000 0.000 0.279 63 C C 1.443 176.492 174.990 0.099 0.000 1.335 63 C CA 0.646 59.721 59.018 0.096 0.000 1.749 63 C CB -1.517 26.250 27.740 0.046 0.000 1.963 63 C HN 0.738 nan 8.230 nan 0.000 0.501 64 R N -0.120 120.446 120.500 0.110 0.000 3.863 64 R HA -0.223 4.117 4.340 -0.000 0.000 0.313 64 R C 0.715 176.977 176.300 -0.064 0.000 1.202 64 R CA 0.854 56.942 56.100 -0.019 0.000 0.852 64 R CB -2.204 28.040 30.300 -0.092 0.000 1.292 64 R HN 0.866 nan 8.270 nan 0.000 0.519 65 A N -0.481 122.324 122.820 -0.025 0.000 2.603 65 A HA 0.505 4.825 4.320 -0.000 0.000 0.277 65 A C 1.213 178.785 177.584 -0.019 0.000 1.158 65 A CA 0.760 52.780 52.037 -0.029 0.000 0.962 65 A CB 0.849 19.846 19.000 -0.006 0.000 1.189 65 A HN 0.769 nan 8.150 nan 0.000 0.552 66 G N -1.240 107.550 108.800 -0.017 0.000 2.176 66 G HA2 0.043 4.003 3.960 -0.000 0.000 0.252 66 G HA3 0.043 4.003 3.960 -0.000 0.000 0.252 66 G C 0.687 175.591 174.900 0.007 0.000 1.024 66 G CA 0.446 45.544 45.100 -0.003 0.000 0.755 66 G HN 1.696 nan 8.290 nan 0.000 0.507 67 A N -1.338 121.487 122.820 0.007 0.000 2.589 67 A HA 0.672 4.991 4.320 -0.000 0.000 0.283 67 A C 1.126 178.714 177.584 0.007 0.000 1.187 67 A CA 1.291 53.333 52.037 0.008 0.000 0.957 67 A CB -0.261 18.744 19.000 0.008 0.000 1.175 67 A HN 2.057 nan 8.150 nan 0.000 0.532 68 C N -4.407 114.898 119.300 0.007 0.000 3.311 68 C HA 0.863 5.323 4.460 -0.000 0.000 0.366 68 C C 0.861 175.848 174.990 -0.004 0.000 1.694 68 C CA 0.166 59.184 59.018 -0.001 0.000 1.244 68 C CB 1.326 29.064 27.740 -0.002 0.000 2.038 68 C HN 0.752 nan 8.230 nan 0.000 0.436 69 A N 0.100 122.906 122.820 -0.023 0.000 2.508 69 A HA 0.313 4.633 4.320 -0.000 0.000 0.257 69 A C 1.079 178.636 177.584 -0.045 0.000 1.226 69 A CA 0.160 52.175 52.037 -0.036 0.000 0.947 69 A CB -0.711 18.247 19.000 -0.069 0.000 1.079 69 A HN 0.831 nan 8.150 nan 0.000 0.531 70 N N 0.157 118.841 118.700 -0.028 0.000 2.309 70 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 70 N C 1.571 177.098 175.510 0.028 0.000 1.018 70 N CA 1.758 54.789 53.050 -0.031 0.000 0.876 70 N CB -0.551 37.919 38.487 -0.028 0.000 0.972 70 N HN 0.739 nan 8.380 nan 0.000 0.434 71 C N -0.912 118.431 119.300 0.072 0.000 2.697 71 C HA 0.675 5.135 4.460 -0.000 0.000 0.267 71 C C 1.187 176.235 174.990 0.098 0.000 1.278 71 C CA -1.524 57.570 59.018 0.127 0.000 1.708 71 C CB -1.553 26.277 27.740 0.151 0.000 1.860 71 C HN 0.274 nan 8.230 nan 0.000 0.589 72 A N 1.236 124.080 122.820 0.040 0.000 2.586 72 A HA 0.484 4.804 4.320 -0.000 0.000 0.231 72 A C 0.482 178.094 177.584 0.047 0.000 1.055 72 A CA 0.987 53.041 52.037 0.027 0.000 0.756 72 A CB -0.267 18.708 19.000 -0.041 0.000 0.988 72 A HN 1.714 nan 8.150 nan 0.000 0.509 73 A N 1.422 124.285 122.820 0.072 0.000 2.566 73 A HA 0.685 5.005 4.320 -0.000 0.000 0.292 73 A C -0.903 176.743 177.584 0.103 0.000 1.112 73 A CA -0.578 51.517 52.037 0.096 0.000 0.707 73 A CB 0.972 20.065 19.000 0.155 0.000 1.302 73 A HN 0.683 nan 8.150 nan 0.000 0.409 74 I N 1.327 121.967 120.570 0.117 0.000 2.378 74 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 74 I C 0.010 176.228 176.117 0.168 0.000 0.992 74 I CA -0.775 60.611 61.300 0.143 0.000 1.154 74 I CB 1.204 39.283 38.000 0.132 0.000 1.315 74 I HN 0.377 nan 8.210 nan 0.000 0.448 75 V N 7.617 127.636 119.914 0.175 0.000 2.385 75 V HA 0.176 4.296 4.120 -0.000 0.000 0.269 75 V C 0.602 176.811 176.094 0.191 0.000 1.043 75 V CA -0.051 62.357 62.300 0.180 0.000 0.906 75 V CB 1.282 33.197 31.823 0.153 0.000 0.995 75 V HN 0.599 nan 8.190 nan 0.000 0.467 76 L N 5.657 127.001 121.223 0.201 0.000 2.354 76 L HA 0.445 4.785 4.340 -0.000 0.000 0.212 76 L C 1.036 178.015 176.870 0.182 0.000 1.091 76 L CA 0.963 55.920 54.840 0.195 0.000 0.828 76 L CB -0.373 41.815 42.059 0.215 0.000 0.973 76 L HN 0.675 nan 8.230 nan 0.000 0.461 77 E N -1.865 118.423 120.200 0.146 0.000 2.331 77 E HA 0.496 4.845 4.350 -0.000 0.000 0.275 77 E C -0.124 176.524 176.600 0.081 0.000 0.895 77 E CA 0.031 56.492 56.400 0.101 0.000 0.753 77 E CB 2.298 32.038 29.700 0.065 0.000 1.216 77 E HN 0.074 nan 8.360 nan 0.000 0.434 78 G N 2.593 111.434 108.800 0.069 0.000 2.593 78 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.237 78 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.237 78 G C -0.793 174.150 174.900 0.072 0.000 1.312 78 G CA 0.077 45.214 45.100 0.061 0.000 0.896 78 G HN 0.592 nan 8.290 nan 0.000 0.574 79 D N -1.176 119.266 120.400 0.069 0.000 2.599 79 D HA 0.690 5.330 4.640 -0.000 0.000 0.252 79 D C -0.814 175.533 176.300 0.079 0.000 1.232 79 D CA -0.414 53.632 54.000 0.076 0.000 0.819 79 D CB 1.890 42.728 40.800 0.063 0.000 1.401 79 D HN 0.586 nan 8.370 nan 0.000 0.429 80 I N 1.468 122.090 120.570 0.087 0.000 2.498 80 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 80 I C -0.790 175.377 176.117 0.083 0.000 1.032 80 I CA -0.824 60.532 61.300 0.093 0.000 1.073 80 I CB 2.072 40.141 38.000 0.114 0.000 1.251 80 I HN 0.162 nan 8.210 nan 0.000 0.426 81 D N 7.329 127.775 120.400 0.077 0.000 2.232 81 D HA 0.502 5.142 4.640 -0.000 0.000 0.242 81 D C -0.797 175.557 176.300 0.089 0.000 1.093 81 D CA -0.035 54.006 54.000 0.069 0.000 0.845 81 D CB 1.077 41.909 40.800 0.052 0.000 1.124 81 D HN 0.309 nan 8.370 nan 0.000 0.467 82 M N 1.867 121.518 119.600 0.085 0.000 2.644 82 M HA 0.310 4.790 4.480 -0.000 0.000 0.316 82 M C 0.074 176.431 176.300 0.094 0.000 1.200 82 M CA -1.040 54.319 55.300 0.099 0.000 0.944 82 M CB 1.543 34.191 32.600 0.080 0.000 1.691 82 M HN 0.249 nan 8.290 nan 0.000 0.471 83 D N 1.258 121.725 120.400 0.113 0.000 2.384 83 D HA 0.238 4.878 4.640 -0.000 0.000 0.244 83 D C -0.119 176.217 176.300 0.060 0.000 1.251 83 D CA 0.206 54.261 54.000 0.093 0.000 0.961 83 D CB 0.524 41.389 40.800 0.109 0.000 1.116 83 D HN 0.453 nan 8.370 nan 0.000 0.484 84 M N 0.488 120.117 119.600 0.048 0.000 2.249 84 M HA 0.066 4.546 4.480 -0.000 0.000 0.340 84 M C -0.100 176.220 176.300 0.032 0.000 1.166 84 M CA 0.557 55.879 55.300 0.037 0.000 1.115 84 M CB 0.113 32.731 32.600 0.030 0.000 1.606 84 M HN 0.209 nan 8.290 nan 0.000 0.448 85 Q N 1.290 121.108 119.800 0.030 0.000 2.426 85 Q HA 0.406 4.746 4.340 -0.000 0.000 0.278 85 Q C -1.194 174.821 176.000 0.025 0.000 1.007 85 Q CA -0.749 55.069 55.803 0.026 0.000 0.850 85 Q CB 1.456 30.211 28.738 0.029 0.000 1.427 85 Q HN 0.532 nan 8.270 nan 0.000 0.391 86 Q N 1.215 121.028 119.800 0.022 0.000 2.189 86 Q HA 0.453 4.793 4.340 -0.000 0.000 0.223 86 Q C 0.664 176.677 176.000 0.021 0.000 0.828 86 Q CA 0.020 55.835 55.803 0.020 0.000 0.967 86 Q CB 0.772 29.520 28.738 0.017 0.000 1.139 86 Q HN 0.828 nan 8.270 nan 0.000 0.497 87 I N -0.312 120.272 120.570 0.023 0.000 2.584 87 I HA -0.016 4.154 4.170 -0.000 0.000 0.255 87 I C -0.338 175.798 176.117 0.032 0.000 1.145 87 I CA 0.476 61.790 61.300 0.023 0.000 1.462 87 I CB 0.523 38.534 38.000 0.018 0.000 1.102 87 I HN 0.147 nan 8.210 nan 0.000 0.433 88 L N 0.838 122.084 121.223 0.039 0.000 2.334 88 L HA 0.194 4.534 4.340 -0.000 0.000 0.277 88 L C 0.692 177.588 176.870 0.044 0.000 1.075 88 L CA 0.177 55.048 54.840 0.052 0.000 0.804 88 L CB 1.342 43.436 42.059 0.058 0.000 1.174 88 L HN 0.109 nan 8.230 nan 0.000 0.438 89 S N 0.878 116.605 115.700 0.044 0.000 2.645 89 S HA 0.215 4.685 4.470 -0.000 0.000 0.266 89 S C 0.677 175.292 174.600 0.025 0.000 1.258 89 S CA -0.649 57.568 58.200 0.028 0.000 0.990 89 S CB 0.682 63.894 63.200 0.020 0.000 0.967 89 S HN 0.595 nan 8.310 nan 0.000 0.556 90 D N 1.071 121.481 120.400 0.016 0.000 2.123 90 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 90 D C 1.767 178.072 176.300 0.008 0.000 0.992 90 D CA 1.679 55.688 54.000 0.014 0.000 0.833 90 D CB -0.438 40.368 40.800 0.009 0.000 0.954 90 D HN 0.709 nan 8.370 nan 0.000 0.455 91 E N 0.872 121.070 120.200 -0.005 0.000 2.077 91 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 91 E C 2.036 178.621 176.600 -0.026 0.000 0.989 91 E CA 0.795 57.181 56.400 -0.024 0.000 0.800 91 E CB -0.150 29.523 29.700 -0.044 0.000 0.746 91 E HN 0.410 nan 8.360 nan 0.000 0.452 92 E N -0.086 120.111 120.200 -0.006 0.000 2.077 92 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 92 E C 2.045 178.680 176.600 0.059 0.000 0.989 92 E CA 1.320 57.739 56.400 0.032 0.000 0.800 92 E CB 0.025 29.780 29.700 0.093 0.000 0.746 92 E HN 0.071 nan 8.360 nan 0.000 0.452 93 V N 1.086 121.032 119.914 0.052 0.000 2.270 93 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 93 V C 1.921 178.043 176.094 0.048 0.000 1.043 93 V CA 2.004 64.338 62.300 0.057 0.000 1.014 93 V CB -0.394 31.458 31.823 0.049 0.000 0.645 93 V HN 0.207 nan 8.190 nan 0.000 0.447 94 E N -0.487 119.729 120.200 0.028 0.000 2.170 94 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 94 E C 1.673 178.279 176.600 0.011 0.000 0.981 94 E CA 1.106 57.519 56.400 0.021 0.000 0.830 94 E CB 0.064 29.770 29.700 0.011 0.000 0.775 94 E HN 0.616 nan 8.360 nan 0.000 0.470 95 D N 0.010 120.405 120.400 -0.008 0.000 2.525 95 D HA 0.037 4.677 4.640 -0.000 0.000 0.248 95 D C 1.350 177.624 176.300 -0.043 0.000 1.000 95 D CA 0.516 54.493 54.000 -0.038 0.000 0.923 95 D CB 0.119 40.882 40.800 -0.062 0.000 1.101 95 D HN -0.045 nan 8.370 nan 0.000 0.493 96 K N 0.599 120.981 120.400 -0.029 0.000 2.459 96 K HA 0.052 4.372 4.320 -0.000 0.000 0.193 96 K C -0.183 176.493 176.600 0.127 0.000 1.030 96 K CA 0.051 56.344 56.287 0.010 0.000 1.026 96 K CB 0.293 32.750 32.500 -0.072 0.000 0.809 96 K HN -0.043 nan 8.250 nan 0.000 0.504 97 N N 0.335 119.104 118.700 0.115 0.000 2.776 97 N HA -0.139 4.600 4.740 -0.000 0.000 0.249 97 N C -0.857 174.745 175.510 0.155 0.000 1.111 97 N CA 0.598 53.736 53.050 0.145 0.000 0.711 97 N CB -1.907 36.702 38.487 0.203 0.000 1.065 97 N HN -0.062 nan 8.380 nan 0.000 0.556 98 V N 0.938 120.939 119.914 0.146 0.000 2.498 98 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 98 V C 0.884 177.045 176.094 0.111 0.000 1.048 98 V CA -0.147 62.237 62.300 0.140 0.000 0.967 98 V CB 1.727 33.646 31.823 0.161 0.000 0.988 98 V HN 0.091 nan 8.190 nan 0.000 0.473 99 R N 3.947 124.511 120.500 0.106 0.000 2.795 99 R HA 0.637 4.977 4.340 -0.000 0.000 0.275 99 R C -1.259 175.096 176.300 0.091 0.000 0.981 99 R CA -0.879 55.281 56.100 0.100 0.000 0.917 99 R CB 2.211 32.580 30.300 0.116 0.000 1.202 99 R HN 0.567 nan 8.270 nan 0.000 0.469 100 L N 1.630 122.901 121.223 0.081 0.000 2.280 100 L HA 0.285 4.625 4.340 -0.000 0.000 0.287 100 L C 1.605 178.523 176.870 0.080 0.000 1.023 100 L CA -0.326 54.555 54.840 0.068 0.000 0.819 100 L CB 1.769 43.853 42.059 0.042 0.000 1.212 100 L HN 0.816 nan 8.230 nan 0.000 0.420 101 T N -3.228 111.393 114.554 0.112 0.000 2.995 101 T HA -0.147 4.202 4.350 -0.000 0.000 0.269 101 T C 1.759 176.493 174.700 0.057 0.000 1.091 101 T CA 0.900 63.085 62.100 0.142 0.000 1.128 101 T CB -0.428 68.592 68.868 0.253 0.000 0.891 101 T HN 0.837 nan 8.240 nan 0.000 0.492 102 C N 1.896 121.185 119.300 -0.018 0.000 2.432 102 C HA 0.314 4.774 4.460 -0.000 0.000 0.282 102 C C 2.013 176.703 174.990 -0.500 0.000 1.388 102 C CA -0.184 58.717 59.018 -0.195 0.000 1.777 102 C CB -1.652 25.999 27.740 -0.148 0.000 1.882 102 C HN 0.776 nan 8.230 nan 0.000 0.520 103 I N -1.036 119.363 120.570 -0.285 0.000 3.833 103 I HA 0.577 4.747 4.170 -0.000 0.000 0.328 103 I C 0.431 176.627 176.117 0.132 0.000 1.554 103 I CA -0.031 61.095 61.300 -0.289 0.000 1.116 103 I CB -0.208 37.721 38.000 -0.118 0.000 1.182 103 I HN 0.187 nan 8.210 nan 0.000 0.459 104 G N 0.890 109.814 108.800 0.206 0.000 2.542 104 G HA2 0.647 4.607 3.960 -0.000 0.000 0.311 104 G HA3 0.647 4.607 3.960 -0.000 0.000 0.311 104 G C -0.871 174.181 174.900 0.254 0.000 1.298 104 G CA -0.423 44.809 45.100 0.220 0.000 0.973 104 G HN 0.311 nan 8.290 nan 0.000 0.487 105 S N 1.497 117.297 115.700 0.167 0.000 2.638 105 S HA 0.809 5.279 4.470 -0.000 0.000 0.302 105 S C -2.888 171.759 174.600 0.079 0.000 1.096 105 S CA -1.620 56.638 58.200 0.098 0.000 0.953 105 S CB 2.746 65.954 63.200 0.014 0.000 1.107 105 S HN 0.517 nan 8.310 nan 0.000 0.503 106 P HA 0.190 nan 4.420 nan 0.000 0.268 106 P C -0.675 176.650 177.300 0.041 0.000 1.204 106 P CA 0.343 63.477 63.100 0.058 0.000 0.768 106 P CB 0.439 32.170 31.700 0.050 0.000 0.842 107 D N 1.389 121.817 120.400 0.046 0.000 2.501 107 D HA 0.432 5.072 4.640 -0.000 0.000 0.224 107 D C -0.265 176.055 176.300 0.033 0.000 1.202 107 D CA -0.289 53.733 54.000 0.037 0.000 0.829 107 D CB 0.267 41.093 40.800 0.044 0.000 1.023 107 D HN 0.458 nan 8.370 nan 0.000 0.499 108 A N -0.524 122.315 122.820 0.032 0.000 2.601 108 A HA 0.345 4.665 4.320 -0.000 0.000 0.291 108 A C 0.281 177.878 177.584 0.023 0.000 1.075 108 A CA -0.494 51.559 52.037 0.027 0.000 0.671 108 A CB 0.949 19.969 19.000 0.033 0.000 1.277 108 A HN -0.083 nan 8.150 nan 0.000 0.417 109 D N 0.174 120.584 120.400 0.017 0.000 2.178 109 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 109 D C 0.100 176.407 176.300 0.012 0.000 0.980 109 D CA 1.675 55.682 54.000 0.012 0.000 0.842 109 D CB 0.362 41.166 40.800 0.008 0.000 0.948 109 D HN 0.402 nan 8.370 nan 0.000 0.472 110 E N -0.152 120.057 120.200 0.014 0.000 2.224 110 E HA 0.407 4.757 4.350 -0.000 0.000 0.265 110 E C -1.041 175.568 176.600 0.015 0.000 0.878 110 E CA -0.743 55.661 56.400 0.006 0.000 0.759 110 E CB 2.268 31.965 29.700 -0.004 0.000 1.164 110 E HN -0.116 nan 8.360 nan 0.000 0.414 111 V N 2.641 122.566 119.914 0.018 0.000 2.876 111 V HA 0.512 4.632 4.120 -0.000 0.000 0.312 111 V C -0.467 175.631 176.094 0.008 0.000 1.085 111 V CA -0.909 61.416 62.300 0.041 0.000 0.945 111 V CB 2.486 34.356 31.823 0.078 0.000 1.017 111 V HN 0.453 nan 8.190 nan 0.000 0.428 112 K N 4.710 125.123 120.400 0.021 0.000 2.507 112 K HA 0.731 5.051 4.320 -0.000 0.000 0.251 112 K C -1.245 175.470 176.600 0.191 0.000 0.943 112 K CA -0.499 55.750 56.287 -0.064 0.000 0.794 112 K CB 2.638 34.992 32.500 -0.244 0.000 1.188 112 K HN 0.751 nan 8.250 nan 0.000 0.428 113 I N -1.673 119.091 120.570 0.324 0.000 2.934 113 I HA 0.574 4.744 4.170 -0.000 0.000 0.306 113 I C -0.809 175.601 176.117 0.489 0.000 1.110 113 I CA -1.324 60.204 61.300 0.380 0.000 1.019 113 I CB 2.139 40.325 38.000 0.311 0.000 1.227 113 I HN 0.130 nan 8.210 nan 0.000 0.434 114 V N 4.613 124.708 119.914 0.301 0.000 2.293 114 V HA 0.298 4.417 4.120 -0.000 0.000 0.275 114 V C -0.428 175.739 176.094 0.121 0.000 1.021 114 V CA -0.388 62.022 62.300 0.184 0.000 0.815 114 V CB 0.531 32.409 31.823 0.092 0.000 1.025 114 V HN 0.698 nan 8.190 nan 0.000 0.448 115 Y N 3.042 123.323 120.300 -0.032 0.000 2.344 115 Y HA 0.417 4.965 4.550 -0.004 0.000 0.330 115 Y C 1.015 176.845 175.900 -0.116 0.000 1.330 115 Y CA -0.596 57.384 58.100 -0.200 0.000 1.479 115 Y CB 0.294 38.325 38.460 -0.716 0.000 1.428 115 Y HN 0.662 nan 8.280 nan 0.000 0.544 116 N N -1.042 117.606 118.700 -0.088 0.000 2.776 116 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 116 N C 0.314 175.823 175.510 -0.001 0.000 1.111 116 N CA 0.332 53.353 53.050 -0.048 0.000 0.711 116 N CB -0.888 37.451 38.487 -0.246 0.000 1.065 116 N HN 0.945 nan 8.380 nan 0.000 0.556 117 A N 0.529 123.289 122.820 -0.101 0.000 2.235 117 A HA -0.096 4.224 4.320 -0.000 0.000 0.208 117 A C 1.817 179.189 177.584 -0.354 0.000 1.172 117 A CA 1.057 52.911 52.037 -0.305 0.000 0.786 117 A CB -0.237 18.640 19.000 -0.204 0.000 0.804 117 A HN 0.668 nan 8.150 nan 0.000 0.479 118 K N -0.797 119.450 120.400 -0.254 0.000 2.280 118 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 118 K C 1.074 177.428 176.600 -0.410 0.000 1.047 118 K CA 1.548 57.646 56.287 -0.315 0.000 0.942 118 K CB -0.480 31.844 32.500 -0.293 0.000 0.739 118 K HN 0.592 nan 8.250 nan 0.000 0.457 119 H N 0.709 119.636 119.070 -0.239 0.000 2.555 119 H HA 0.145 4.698 4.556 -0.005 0.000 0.269 119 H C 0.421 175.582 175.328 -0.278 0.000 0.988 119 H CA 0.195 56.150 56.048 -0.157 0.000 1.178 119 H CB -0.009 29.797 29.762 0.073 0.000 1.373 119 H HN 0.148 nan 8.280 nan 0.000 0.588 120 L N 1.221 122.170 121.223 -0.457 0.000 2.453 120 L HA -0.060 4.280 4.340 -0.000 0.000 0.272 120 L C 1.704 178.372 176.870 -0.336 0.000 1.182 120 L CA -0.032 54.533 54.840 -0.458 0.000 0.858 120 L CB 0.699 42.332 42.059 -0.710 0.000 1.120 120 L HN 0.057 nan 8.230 nan 0.000 0.474 121 D N 1.285 121.604 120.400 -0.135 0.000 2.144 121 D HA -0.242 4.398 4.640 -0.000 0.000 0.199 121 D C 1.782 178.053 176.300 -0.049 0.000 0.984 121 D CA 1.677 55.646 54.000 -0.052 0.000 0.834 121 D CB 0.087 40.912 40.800 0.041 0.000 0.955 121 D HN 0.601 nan 8.370 nan 0.000 0.465 122 Y N -0.825 119.460 120.300 -0.025 0.000 2.497 122 Y HA 0.144 4.696 4.550 0.003 0.000 0.292 122 Y C 1.490 177.372 175.900 -0.030 0.000 1.137 122 Y CA 0.481 58.568 58.100 -0.021 0.000 1.285 122 Y CB -0.561 37.890 38.460 -0.014 0.000 0.991 122 Y HN -0.010 nan 8.280 nan 0.000 0.556 123 L N 0.119 121.067 121.223 -0.458 0.000 2.585 123 L HA 0.054 4.393 4.340 -0.000 0.000 0.226 123 L C 2.044 178.801 176.870 -0.189 0.000 1.113 123 L CA 0.074 54.725 54.840 -0.316 0.000 0.876 123 L CB -0.259 41.529 42.059 -0.453 0.000 1.072 123 L HN 0.162 nan 8.230 nan 0.000 0.468 124 Q N 1.086 120.788 119.800 -0.164 0.000 2.291 124 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 124 Q C 1.641 177.598 176.000 -0.072 0.000 0.976 124 Q CA 1.214 56.948 55.803 -0.115 0.000 0.875 124 Q CB -0.260 28.429 28.738 -0.082 0.000 0.927 124 Q HN 0.681 nan 8.270 nan 0.000 0.450 125 N N -0.099 118.573 118.700 -0.047 0.000 2.550 125 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 125 N C 0.752 176.245 175.510 -0.028 0.000 1.110 125 N CA 0.511 53.546 53.050 -0.026 0.000 0.912 125 N CB -0.017 38.468 38.487 -0.004 0.000 0.968 125 N HN 0.156 nan 8.380 nan 0.000 0.448 126 R N -0.387 120.087 120.500 -0.043 0.000 2.572 126 R HA 0.321 4.661 4.340 -0.000 0.000 0.370 126 R C -0.722 175.548 176.300 -0.052 0.000 1.005 126 R CA -0.218 55.860 56.100 -0.036 0.000 1.146 126 R CB 1.279 31.564 30.300 -0.024 0.000 1.390 126 R HN -0.045 nan 8.270 nan 0.000 0.553 127 V N 3.676 123.547 119.914 -0.072 0.000 2.432 127 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 127 V C 0.462 176.515 176.094 -0.068 0.000 1.043 127 V CA -0.516 61.732 62.300 -0.088 0.000 0.925 127 V CB 1.042 32.786 31.823 -0.132 0.000 0.985 127 V HN 0.191 nan 8.190 nan 0.000 0.466 128 I N 0.000 120.533 120.570 -0.061 0.000 2.984 128 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 128 I CA 0.000 61.270 61.300 -0.051 0.000 1.566 128 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 128 I HN 0.000 nan 8.210 nan 0.000 0.494