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 2w1w_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASPVIYQAED AIIYNAILET VNAGYTGSCY VNYHNEVGGY IEWNVNAPSS DATA SEQUENCE GSYALIFRYA NGTTANRPMR ITVNGNIVKP SMDFVSTGAW TTWNEAGIVA DATA SEQUENCE NLNQGNNVIR ATAIASDGGP NVDYLKVFSA NA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.729 177.584 0.241 0.000 1.274 2 A CA 0.000 52.144 52.037 0.179 0.000 0.836 2 A CB 0.000 19.142 19.000 0.236 0.000 0.831 3 S N 2.341 118.124 115.700 0.139 0.000 2.616 3 S HA 0.764 5.249 4.470 0.025 0.000 0.277 3 S C -2.555 171.971 174.600 -0.123 0.000 1.234 3 S CA -1.034 57.203 58.200 0.061 0.000 1.028 3 S CB 1.071 64.270 63.200 -0.002 0.000 0.988 3 S HN 0.620 nan 8.310 nan 0.000 0.522 4 P HA 0.291 nan 4.420 nan 0.000 0.279 4 P C -1.215 175.814 177.300 -0.452 0.000 1.239 4 P CA -0.374 62.267 63.100 -0.765 0.000 0.789 4 P CB 0.657 31.723 31.700 -1.056 0.000 0.933 5 V N 4.714 124.372 119.914 -0.426 0.000 2.448 5 V HA 0.288 4.423 4.120 0.025 0.000 0.295 5 V C 0.408 176.166 176.094 -0.560 0.000 1.025 5 V CA -0.729 61.308 62.300 -0.437 0.000 0.859 5 V CB 1.551 33.160 31.823 -0.356 0.000 0.988 5 V HN 0.385 nan 8.190 nan 0.000 0.431 6 I N 4.861 125.052 120.570 -0.632 0.000 2.315 6 I HA 0.344 4.529 4.170 0.025 0.000 0.291 6 I C -0.633 175.052 176.117 -0.719 0.000 1.006 6 I CA -0.557 60.355 61.300 -0.646 0.000 1.265 6 I CB 0.812 38.425 38.000 -0.644 0.000 1.387 6 I HN 0.552 nan 8.210 nan 0.000 0.475 7 Y N 4.863 124.891 120.300 -0.453 0.000 2.593 7 Y HA 0.272 4.838 4.550 0.027 0.000 0.331 7 Y C 0.827 176.577 175.900 -0.250 0.000 0.986 7 Y CA -0.588 57.203 58.100 -0.514 0.000 1.262 7 Y CB 0.533 38.327 38.460 -1.111 0.000 1.098 7 Y HN 0.453 nan 8.280 nan 0.000 0.506 8 Q N 1.220 121.105 119.800 0.143 0.000 2.394 8 Q HA 0.195 4.550 4.340 0.025 0.000 0.248 8 Q C 1.308 177.670 176.000 0.603 0.000 0.992 8 Q CA 0.418 56.412 55.803 0.318 0.000 0.888 8 Q CB 1.415 30.261 28.738 0.180 0.000 1.257 8 Q HN 0.880 nan 8.270 nan 0.000 0.462 9 A N 2.580 125.718 122.820 0.531 0.000 1.927 9 A HA -0.293 4.042 4.320 0.025 0.000 0.220 9 A C 1.704 179.420 177.584 0.221 0.000 1.185 9 A CA 2.339 54.623 52.037 0.412 0.000 0.639 9 A CB -0.558 18.613 19.000 0.286 0.000 0.820 9 A HN 0.876 nan 8.150 nan 0.000 0.451 10 E N -1.059 119.251 120.200 0.184 0.000 2.268 10 E HA -0.183 4.181 4.350 0.025 0.000 0.195 10 E C 0.454 177.117 176.600 0.105 0.000 0.995 10 E CA 1.261 57.716 56.400 0.093 0.000 0.836 10 E CB -0.233 29.508 29.700 0.069 0.000 0.763 10 E HN 0.496 nan 8.360 nan 0.000 0.491 11 D N 0.756 121.285 120.400 0.216 0.000 2.349 11 D HA 0.196 4.851 4.640 0.025 0.000 0.214 11 D C 0.190 176.597 176.300 0.178 0.000 1.063 11 D CA 0.349 54.492 54.000 0.238 0.000 0.847 11 D CB 0.588 41.588 40.800 0.333 0.000 0.933 11 D HN 0.288 nan 8.370 nan 0.000 0.513 12 A N 0.466 123.253 122.820 -0.055 0.000 2.332 12 A HA 0.436 4.771 4.320 0.025 0.000 0.258 12 A C -0.040 177.382 177.584 -0.269 0.000 1.087 12 A CA -0.257 51.446 52.037 -0.556 0.000 0.802 12 A CB 0.449 18.838 19.000 -1.018 0.000 1.042 12 A HN -0.004 nan 8.150 nan 0.000 0.489 13 I N 1.884 122.305 120.570 -0.249 0.000 2.315 13 I HA 0.363 4.548 4.170 0.025 0.000 0.291 13 I C 0.270 176.320 176.117 -0.112 0.000 1.006 13 I CA 0.181 61.414 61.300 -0.112 0.000 1.265 13 I CB 0.958 38.947 38.000 -0.019 0.000 1.387 13 I HN 0.578 nan 8.210 nan 0.000 0.475 14 I N 3.730 124.201 120.570 -0.165 0.000 2.957 14 I HA 0.673 4.858 4.170 0.025 0.000 0.310 14 I C -1.734 174.166 176.117 -0.361 0.000 1.063 14 I CA -1.002 60.122 61.300 -0.293 0.000 1.033 14 I CB 2.491 40.280 38.000 -0.351 0.000 1.230 14 I HN 0.514 nan 8.210 nan 0.000 0.447 15 Y N 3.570 123.392 120.300 -0.796 0.000 2.401 15 Y HA 0.354 4.911 4.550 0.012 0.000 0.330 15 Y C -0.377 175.130 175.900 -0.656 0.000 1.071 15 Y CA -0.843 56.779 58.100 -0.796 0.000 1.049 15 Y CB 1.139 38.808 38.460 -1.319 0.000 1.239 15 Y HN 0.839 nan 8.280 nan 0.000 0.437 16 N N 2.649 120.667 118.700 -1.137 0.000 2.725 16 N HA -0.161 4.594 4.740 0.025 0.000 0.251 16 N C -1.181 173.611 175.510 -1.196 0.000 1.031 16 N CA 1.446 53.800 53.050 -1.160 0.000 0.720 16 N CB -0.975 36.955 38.487 -0.927 0.000 0.930 16 N HN 0.950 nan 8.380 nan 0.000 0.543 17 A N -0.461 121.725 122.820 -1.057 0.000 2.610 17 A HA 0.833 5.168 4.320 0.025 0.000 0.291 17 A C -0.528 176.771 177.584 -0.474 0.000 1.086 17 A CA -0.770 50.839 52.037 -0.715 0.000 0.677 17 A CB 1.478 20.052 19.000 -0.710 0.000 1.278 17 A HN 0.408 nan 8.150 nan 0.000 0.414 18 I N -1.361 119.040 120.570 -0.283 0.000 2.865 18 I HA 0.747 4.932 4.170 0.025 0.000 0.302 18 I C -1.303 174.695 176.117 -0.200 0.000 1.140 18 I CA -1.128 60.057 61.300 -0.192 0.000 1.021 18 I CB 1.897 39.838 38.000 -0.098 0.000 1.233 18 I HN 0.544 nan 8.210 nan 0.000 0.427 19 L N 3.917 125.021 121.223 -0.198 0.000 2.326 19 L HA 0.564 4.919 4.340 0.025 0.000 0.278 19 L C 0.021 176.705 176.870 -0.311 0.000 1.092 19 L CA -0.044 54.651 54.840 -0.243 0.000 0.810 19 L CB 0.925 42.874 42.059 -0.184 0.000 1.153 19 L HN 0.824 nan 8.230 nan 0.000 0.439 20 E N 0.630 120.512 120.200 -0.530 0.000 2.447 20 E HA 0.463 4.828 4.350 0.025 0.000 0.279 20 E C -0.884 175.179 176.600 -0.895 0.000 1.053 20 E CA -0.759 55.300 56.400 -0.570 0.000 0.840 20 E CB 1.955 31.399 29.700 -0.427 0.000 1.409 20 E HN 0.439 nan 8.360 nan 0.000 0.461 21 T N -1.805 112.436 114.554 -0.521 0.000 3.516 21 T HA 0.249 4.613 4.350 0.025 0.000 0.300 21 T C 0.815 175.565 174.700 0.082 0.000 0.995 21 T CA -0.071 61.807 62.100 -0.369 0.000 0.982 21 T CB -0.034 68.698 68.868 -0.226 0.000 1.199 21 T HN 0.205 nan 8.240 nan 0.000 0.481 22 V N 1.699 121.689 119.914 0.127 0.000 2.323 22 V HA 0.046 4.181 4.120 0.025 0.000 0.244 22 V C 0.923 177.206 176.094 0.314 0.000 1.041 22 V CA 1.199 63.613 62.300 0.191 0.000 1.025 22 V CB -0.558 31.333 31.823 0.115 0.000 0.656 22 V HN 0.606 nan 8.190 nan 0.000 0.451 23 N N 0.289 119.281 118.700 0.488 0.000 2.455 23 N HA 0.545 5.299 4.740 0.025 0.000 0.280 23 N C -0.237 175.633 175.510 0.600 0.000 1.055 23 N CA 0.019 53.323 53.050 0.423 0.000 0.961 23 N CB 1.320 39.977 38.487 0.282 0.000 1.121 23 N HN 0.411 nan 8.380 nan 0.000 0.476 24 A N 1.382 124.461 122.820 0.432 0.000 2.425 24 A HA 0.523 4.858 4.320 0.025 0.000 0.242 24 A C 1.392 179.240 177.584 0.441 0.000 1.077 24 A CA 0.514 52.762 52.037 0.351 0.000 0.781 24 A CB -0.275 18.840 19.000 0.191 0.000 1.020 24 A HN 0.947 nan 8.150 nan 0.000 0.494 25 G N -0.670 108.191 108.800 0.101 0.000 2.184 25 G HA2 -0.178 3.797 3.960 0.025 0.000 0.206 25 G HA3 -0.178 3.797 3.960 0.025 0.000 0.206 25 G C 0.120 174.607 174.900 -0.688 0.000 0.995 25 G CA 0.319 45.386 45.100 -0.055 0.000 0.651 25 G HN 1.882 nan 8.290 nan 0.000 0.511 26 Y N 1.561 121.514 120.300 -0.578 0.000 2.335 26 Y HA 0.633 5.199 4.550 0.025 0.000 0.348 26 Y C 0.827 176.530 175.900 -0.327 0.000 1.280 26 Y CA -0.091 57.550 58.100 -0.765 0.000 1.504 26 Y CB 0.212 38.525 38.460 -0.245 0.000 1.366 26 Y HN 0.481 nan 8.280 nan 0.000 0.621 27 T N -1.605 112.907 114.554 -0.069 0.000 2.940 27 T HA 0.706 5.071 4.350 0.025 0.000 0.288 27 T C 0.484 175.308 174.700 0.207 0.000 1.045 27 T CA -0.289 61.831 62.100 0.034 0.000 1.018 27 T CB 1.061 69.978 68.868 0.081 0.000 1.151 27 T HN 1.868 nan 8.240 nan 0.000 0.529 28 G N 1.414 110.291 108.800 0.128 0.000 2.564 28 G HA2 -0.297 3.678 3.960 0.025 0.000 0.273 28 G HA3 -0.297 3.678 3.960 0.025 0.000 0.273 28 G C 1.008 176.041 174.900 0.221 0.000 1.242 28 G CA 1.121 46.305 45.100 0.140 0.000 0.951 28 G HN 2.030 nan 8.290 nan 0.000 0.564 29 S N -0.979 114.822 115.700 0.168 0.000 2.528 29 S HA 0.382 4.867 4.470 0.025 0.000 0.219 29 S C 1.182 175.815 174.600 0.055 0.000 0.985 29 S CA 1.657 59.940 58.200 0.138 0.000 0.914 29 S CB -1.087 62.148 63.200 0.059 0.000 0.776 29 S HN 2.475 nan 8.310 nan 0.000 0.526 30 C N -1.151 118.140 119.300 -0.015 0.000 3.167 30 C HA 0.764 5.239 4.460 0.025 0.000 0.348 30 C C -1.442 173.457 174.990 -0.151 0.000 1.394 30 C CA -1.579 57.217 59.018 -0.370 0.000 1.204 30 C CB -0.013 27.553 27.740 -0.290 0.000 1.467 30 C HN 0.648 nan 8.230 nan 0.000 0.446 31 Y N -0.780 119.394 120.300 -0.211 0.000 2.634 31 Y HA 0.888 5.451 4.550 0.022 0.000 0.340 31 Y C -0.831 175.093 175.900 0.039 0.000 1.058 31 Y CA -1.545 56.575 58.100 0.035 0.000 1.081 31 Y CB 0.652 39.233 38.460 0.202 0.000 1.295 31 Y HN 0.684 nan 8.280 nan 0.000 0.487 32 V N 2.484 122.586 119.914 0.313 0.000 2.439 32 V HA 0.320 4.455 4.120 0.025 0.000 0.282 32 V C -0.651 175.605 176.094 0.270 0.000 1.039 32 V CA -0.690 61.678 62.300 0.113 0.000 0.913 32 V CB 1.175 32.990 31.823 -0.012 0.000 0.983 32 V HN 0.774 nan 8.190 nan 0.000 0.460 33 N N 3.360 122.114 118.700 0.091 0.000 2.443 33 N HA 0.324 5.079 4.740 0.025 0.000 0.269 33 N C -1.109 174.427 175.510 0.043 0.000 0.985 33 N CA -0.428 52.711 53.050 0.148 0.000 0.921 33 N CB 0.898 39.442 38.487 0.095 0.000 1.195 33 N HN 0.543 nan 8.380 nan 0.000 0.492 34 Y N 2.187 122.487 120.300 -0.000 0.000 2.411 34 Y HA 0.098 4.667 4.550 0.031 0.000 0.333 34 Y C 1.156 177.073 175.900 0.029 0.000 1.186 34 Y CA -0.203 57.867 58.100 -0.049 0.000 1.381 34 Y CB 0.513 38.952 38.460 -0.036 0.000 1.273 34 Y HN 0.449 nan 8.280 nan 0.000 0.546 35 H N 1.191 120.273 119.070 0.021 0.000 2.929 35 H HA -0.078 4.490 4.556 0.021 0.000 0.358 35 H C 0.360 175.700 175.328 0.021 0.000 1.111 35 H CA -0.151 55.883 56.048 -0.024 0.000 1.409 35 H CB 0.345 30.051 29.762 -0.093 0.000 1.373 35 H HN 0.469 nan 8.280 nan 0.000 0.610 36 N N 2.636 121.402 118.700 0.110 0.000 3.103 36 N HA -0.027 4.728 4.740 0.025 0.000 0.305 36 N C -0.763 174.775 175.510 0.046 0.000 1.232 36 N CA -0.061 53.022 53.050 0.055 0.000 1.190 36 N CB -0.468 38.025 38.487 0.010 0.000 1.461 36 N HN 0.740 nan 8.380 nan 0.000 0.538 37 E N -1.472 118.768 120.200 0.066 0.000 2.409 37 E HA 0.200 4.565 4.350 0.025 0.000 0.280 37 E C -1.394 175.241 176.600 0.058 0.000 1.079 37 E CA -1.014 55.417 56.400 0.052 0.000 0.840 37 E CB 0.385 30.115 29.700 0.049 0.000 1.309 37 E HN -0.154 nan 8.360 nan 0.000 0.447 38 V N 1.071 121.016 119.914 0.052 0.000 2.655 38 V HA 0.412 4.547 4.120 0.025 0.000 0.300 38 V C 1.366 177.520 176.094 0.100 0.000 1.044 38 V CA 1.623 63.961 62.300 0.062 0.000 1.095 38 V CB 0.369 32.224 31.823 0.055 0.000 0.952 38 V HN 1.091 nan 8.190 nan 0.000 0.485 39 G N 3.414 112.294 108.800 0.134 0.000 2.195 39 G HA2 -0.129 3.846 3.960 0.025 0.000 0.224 39 G HA3 -0.129 3.846 3.960 0.025 0.000 0.224 39 G C 0.560 175.644 174.900 0.308 0.000 0.990 39 G CA -0.199 45.032 45.100 0.218 0.000 0.639 39 G HN 1.350 nan 8.290 nan 0.000 0.514 40 G N 0.087 109.007 108.800 0.199 0.000 2.554 40 G HA2 0.641 4.616 3.960 0.025 0.000 0.238 40 G HA3 0.641 4.616 3.960 0.025 0.000 0.238 40 G C -0.238 174.871 174.900 0.349 0.000 1.259 40 G CA 0.621 45.786 45.100 0.108 0.000 0.843 40 G HN 1.676 nan 8.290 nan 0.000 0.582 41 Y N -1.100 119.279 120.300 0.131 0.000 2.638 41 Y HA 0.743 5.300 4.550 0.012 0.000 0.335 41 Y C -1.001 174.806 175.900 -0.156 0.000 1.155 41 Y CA -2.179 55.986 58.100 0.109 0.000 1.046 41 Y CB 1.071 39.602 38.460 0.119 0.000 1.303 41 Y HN 0.479 nan 8.280 nan 0.000 0.460 42 I N 2.330 123.010 120.570 0.182 0.000 2.509 42 I HA 0.531 4.716 4.170 0.025 0.000 0.293 42 I C -1.014 175.083 176.117 -0.033 0.000 1.020 42 I CA -0.835 60.405 61.300 -0.100 0.000 1.088 42 I CB 2.238 40.052 38.000 -0.310 0.000 1.267 42 I HN 0.822 nan 8.210 nan 0.000 0.430 43 E N 5.361 125.443 120.200 -0.197 0.000 2.356 43 E HA 0.499 4.864 4.350 0.025 0.000 0.275 43 E C -2.135 174.331 176.600 -0.222 0.000 0.904 43 E CA -0.892 55.445 56.400 -0.106 0.000 0.757 43 E CB 2.462 32.134 29.700 -0.045 0.000 1.232 43 E HN 0.448 nan 8.360 nan 0.000 0.442 44 W N 1.046 122.359 121.300 0.022 0.000 2.950 44 W HA 0.345 5.019 4.660 0.023 0.000 0.340 44 W C -0.423 176.038 176.519 -0.098 0.000 1.139 44 W CA -0.911 56.416 57.345 -0.029 0.000 1.188 44 W CB 2.070 31.466 29.460 -0.106 0.000 1.426 44 W HN 0.478 nan 8.180 nan 0.000 0.531 45 N N 2.034 120.848 118.700 0.190 0.000 2.402 45 N HA 0.209 4.964 4.740 0.025 0.000 0.252 45 N C -0.746 174.729 175.510 -0.059 0.000 1.118 45 N CA 0.111 53.202 53.050 0.068 0.000 0.945 45 N CB 1.561 40.111 38.487 0.104 0.000 1.147 45 N HN -0.018 nan 8.380 nan 0.000 0.495 46 V N 2.939 122.733 119.914 -0.201 0.000 2.409 46 V HA 0.211 4.346 4.120 0.025 0.000 0.291 46 V C 0.525 176.519 176.094 -0.166 0.000 1.020 46 V CA -1.066 60.974 62.300 -0.433 0.000 0.848 46 V CB 1.769 33.256 31.823 -0.560 0.000 0.990 46 V HN 0.603 nan 8.190 nan 0.000 0.430 47 N N 3.121 121.798 118.700 -0.038 0.000 2.530 47 N HA 0.614 5.369 4.740 0.025 0.000 0.277 47 N C -0.593 174.825 175.510 -0.153 0.000 1.168 47 N CA -0.044 52.980 53.050 -0.043 0.000 0.979 47 N CB 1.845 40.346 38.487 0.022 0.000 1.141 47 N HN 0.817 nan 8.380 nan 0.000 0.459 48 A N 3.335 126.053 122.820 -0.169 0.000 2.414 48 A HA 0.519 4.854 4.320 0.025 0.000 0.306 48 A C -2.124 175.414 177.584 -0.077 0.000 1.054 48 A CA -1.209 50.669 52.037 -0.266 0.000 0.724 48 A CB 1.981 20.724 19.000 -0.427 0.000 1.267 48 A HN 0.585 nan 8.150 nan 0.000 0.418 49 P HA 0.048 nan 4.420 nan 0.000 0.235 49 P C 0.260 177.604 177.300 0.073 0.000 1.177 49 P CA 1.025 64.151 63.100 0.042 0.000 0.785 49 P CB 0.261 32.000 31.700 0.065 0.000 0.885 50 S N -2.633 113.145 115.700 0.130 0.000 2.565 50 S HA 0.422 4.907 4.470 0.025 0.000 0.269 50 S C -0.631 174.089 174.600 0.199 0.000 1.153 50 S CA -0.689 57.592 58.200 0.136 0.000 0.835 50 S CB 0.958 64.230 63.200 0.119 0.000 1.122 50 S HN -0.142 nan 8.310 nan 0.000 0.462 51 S N 0.705 116.486 115.700 0.135 0.000 2.533 51 S HA 0.707 5.192 4.470 0.025 0.000 0.282 51 S C 0.628 175.315 174.600 0.145 0.000 1.304 51 S CA 0.408 58.696 58.200 0.146 0.000 1.063 51 S CB 0.300 63.549 63.200 0.082 0.000 0.881 51 S HN 1.465 nan 8.310 nan 0.000 0.493 52 G N 1.235 110.149 108.800 0.190 0.000 2.323 52 G HA2 0.380 4.355 3.960 0.025 0.000 0.291 52 G HA3 0.380 4.355 3.960 0.025 0.000 0.291 52 G C -1.271 173.614 174.900 -0.024 0.000 1.278 52 G CA -0.671 44.433 45.100 0.007 0.000 0.860 52 G HN 0.646 nan 8.290 nan 0.000 0.504 53 S N -0.817 114.741 115.700 -0.237 0.000 2.480 53 S HA 0.803 5.288 4.470 0.025 0.000 0.286 53 S C -1.291 173.053 174.600 -0.426 0.000 1.180 53 S CA -0.457 57.646 58.200 -0.162 0.000 1.075 53 S CB 0.329 63.469 63.200 -0.100 0.000 0.996 53 S HN 0.461 nan 8.310 nan 0.000 0.487 54 Y N 1.236 121.560 120.300 0.041 0.000 2.524 54 Y HA 0.598 5.162 4.550 0.024 0.000 0.347 54 Y C 0.266 176.209 175.900 0.071 0.000 1.005 54 Y CA -1.054 57.083 58.100 0.061 0.000 1.025 54 Y CB 1.780 40.278 38.460 0.064 0.000 1.275 54 Y HN 0.772 nan 8.280 nan 0.000 0.460 55 A N 3.890 126.857 122.820 0.245 0.000 2.409 55 A HA 0.610 4.944 4.320 0.025 0.000 0.267 55 A C -0.923 176.819 177.584 0.263 0.000 1.127 55 A CA -0.270 51.888 52.037 0.202 0.000 0.795 55 A CB -0.328 18.735 19.000 0.104 0.000 1.061 55 A HN 0.712 nan 8.150 nan 0.000 0.502 56 L N 3.990 125.317 121.223 0.173 0.000 2.319 56 L HA 0.569 4.924 4.340 0.025 0.000 0.281 56 L C -0.557 176.362 176.870 0.082 0.000 1.005 56 L CA -0.592 54.291 54.840 0.071 0.000 0.828 56 L CB 1.316 43.392 42.059 0.028 0.000 1.227 56 L HN 0.760 nan 8.230 nan 0.000 0.415 57 I N 1.637 122.241 120.570 0.057 0.000 2.418 57 I HA 0.541 4.726 4.170 0.025 0.000 0.287 57 I C -1.273 174.900 176.117 0.093 0.000 1.008 57 I CA -0.032 61.370 61.300 0.170 0.000 1.104 57 I CB 1.237 39.413 38.000 0.292 0.000 1.264 57 I HN 0.208 nan 8.210 nan 0.000 0.438 58 F N 6.035 126.167 119.950 0.304 0.000 2.408 58 F HA 0.566 5.116 4.527 0.037 0.000 0.344 58 F C 0.681 176.684 175.800 0.340 0.000 1.112 58 F CA -0.368 57.844 58.000 0.354 0.000 1.096 58 F CB 1.176 40.484 39.000 0.512 0.000 1.129 58 F HN 0.473 nan 8.300 nan 0.000 0.486 59 R N 4.257 124.912 120.500 0.258 0.000 2.294 59 R HA 0.458 4.813 4.340 0.025 0.000 0.319 59 R C -1.597 174.955 176.300 0.421 0.000 0.984 59 R CA -0.481 55.685 56.100 0.111 0.000 0.861 59 R CB 0.745 30.677 30.300 -0.613 0.000 1.104 59 R HN 0.780 nan 8.270 nan 0.000 0.451 60 Y N 0.798 121.344 120.300 0.411 0.000 2.638 60 Y HA 0.770 5.340 4.550 0.033 0.000 0.335 60 Y C -1.947 174.057 175.900 0.172 0.000 1.155 60 Y CA -1.190 57.160 58.100 0.417 0.000 1.046 60 Y CB 1.293 39.965 38.460 0.352 0.000 1.303 60 Y HN 0.588 nan 8.280 nan 0.000 0.460 61 A N 2.473 125.143 122.820 -0.251 0.000 2.386 61 A HA 0.691 5.026 4.320 0.025 0.000 0.311 61 A C -1.663 175.815 177.584 -0.177 0.000 1.068 61 A CA -0.769 50.881 52.037 -0.646 0.000 0.743 61 A CB 1.425 19.620 19.000 -1.342 0.000 1.258 61 A HN 0.790 nan 8.150 nan 0.000 0.429 62 N N 1.271 119.725 118.700 -0.411 0.000 2.621 62 N HA 0.301 5.056 4.740 0.025 0.000 0.271 62 N C 0.371 175.279 175.510 -1.003 0.000 1.181 62 N CA 0.263 52.980 53.050 -0.554 0.000 0.805 62 N CB 1.319 39.787 38.487 -0.032 0.000 1.351 62 N HN 0.695 nan 8.380 nan 0.000 0.539 63 G N 1.080 108.550 108.800 -2.218 0.000 3.026 63 G HA2 0.019 3.994 3.960 0.025 0.000 0.208 63 G HA3 0.019 3.994 3.960 0.025 0.000 0.208 63 G C 0.602 174.922 174.900 -0.966 0.000 1.169 63 G CA 0.614 44.620 45.100 -1.824 0.000 0.788 63 G HN 0.592 nan 8.290 nan 0.000 0.533 64 T N -3.630 110.525 114.554 -0.666 0.000 2.923 64 T HA 0.412 4.777 4.350 0.025 0.000 0.281 64 T C 1.677 176.265 174.700 -0.187 0.000 0.995 64 T CA 0.473 62.433 62.100 -0.233 0.000 0.985 64 T CB 1.530 70.365 68.868 -0.054 0.000 1.114 64 T HN 0.034 nan 8.240 nan 0.000 0.548 65 T N -1.707 112.787 114.554 -0.100 0.000 3.043 65 T HA 0.394 4.758 4.350 0.025 0.000 0.263 65 T C 0.874 175.540 174.700 -0.056 0.000 1.094 65 T CA 0.194 62.247 62.100 -0.077 0.000 1.127 65 T CB -0.346 68.492 68.868 -0.049 0.000 0.905 65 T HN 0.992 nan 8.240 nan 0.000 0.490 66 A N 1.424 124.219 122.820 -0.042 0.000 2.313 66 A HA 0.693 5.028 4.320 0.025 0.000 0.323 66 A C -0.189 177.388 177.584 -0.013 0.000 1.133 66 A CA -0.898 51.126 52.037 -0.022 0.000 0.847 66 A CB 0.700 19.695 19.000 -0.009 0.000 1.308 66 A HN 0.284 nan 8.150 nan 0.000 0.475 67 N N 0.158 118.855 118.700 -0.004 0.000 2.518 67 N HA 0.166 4.920 4.740 0.025 0.000 0.266 67 N C -0.542 174.976 175.510 0.013 0.000 1.196 67 N CA 0.362 53.416 53.050 0.007 0.000 0.947 67 N CB 0.300 38.784 38.487 -0.004 0.000 1.098 67 N HN 0.482 nan 8.380 nan 0.000 0.450 68 R N 3.528 124.045 120.500 0.030 0.000 2.477 68 R HA 0.316 4.671 4.340 0.025 0.000 0.285 68 R C -2.213 174.094 176.300 0.012 0.000 1.415 68 R CA -1.454 54.645 56.100 -0.002 0.000 1.446 68 R CB 1.294 31.578 30.300 -0.027 0.000 1.110 68 R HN 0.562 nan 8.270 nan 0.000 0.590 69 P HA 0.148 nan 4.420 nan 0.000 0.274 69 P C -0.468 176.844 177.300 0.020 0.000 1.231 69 P CA -0.032 63.109 63.100 0.068 0.000 0.790 69 P CB 1.192 32.904 31.700 0.021 0.000 0.951 70 M N 0.811 120.462 119.600 0.086 0.000 2.501 70 M HA 0.404 4.899 4.480 0.025 0.000 0.293 70 M C 0.239 176.570 176.300 0.053 0.000 1.192 70 M CA -0.897 54.406 55.300 0.004 0.000 0.886 70 M CB 3.248 35.764 32.600 -0.140 0.000 1.710 70 M HN 0.272 nan 8.290 nan 0.000 0.457 71 R N 2.281 122.803 120.500 0.038 0.000 2.340 71 R HA 0.487 4.842 4.340 0.025 0.000 0.300 71 R C -1.312 175.033 176.300 0.075 0.000 1.069 71 R CA -0.288 55.843 56.100 0.052 0.000 0.984 71 R CB 0.634 30.960 30.300 0.043 0.000 1.003 71 R HN 0.560 nan 8.270 nan 0.000 0.459 72 I N 4.156 124.782 120.570 0.093 0.000 2.362 72 I HA 0.245 4.430 4.170 0.025 0.000 0.289 72 I C -0.197 175.979 176.117 0.098 0.000 0.994 72 I CA -0.438 60.943 61.300 0.134 0.000 1.158 72 I CB 1.510 39.628 38.000 0.197 0.000 1.315 72 I HN 0.598 nan 8.210 nan 0.000 0.451 73 T N 5.657 120.262 114.554 0.085 0.000 2.829 73 T HA 0.633 4.998 4.350 0.025 0.000 0.280 73 T C -0.175 174.556 174.700 0.052 0.000 0.999 73 T CA -0.521 61.606 62.100 0.045 0.000 0.983 73 T CB 2.416 71.283 68.868 -0.002 0.000 0.968 73 T HN 0.238 nan 8.240 nan 0.000 0.446 74 V N 4.470 124.409 119.914 0.042 0.000 2.443 74 V HA 0.349 4.484 4.120 0.025 0.000 0.293 74 V C 0.013 176.117 176.094 0.016 0.000 1.021 74 V CA -1.104 61.218 62.300 0.037 0.000 0.848 74 V CB 1.200 33.053 31.823 0.051 0.000 0.998 74 V HN 1.006 nan 8.190 nan 0.000 0.424 75 N N 4.146 122.847 118.700 0.003 0.000 2.716 75 N HA -0.235 4.520 4.740 0.025 0.000 0.250 75 N C 1.218 176.722 175.510 -0.010 0.000 1.033 75 N CA 1.512 54.558 53.050 -0.006 0.000 0.727 75 N CB -1.013 37.475 38.487 0.001 0.000 0.950 75 N HN 1.547 nan 8.380 nan 0.000 0.541 76 G N -1.341 107.448 108.800 -0.019 0.000 2.199 76 G HA2 -0.334 3.641 3.960 0.025 0.000 0.254 76 G HA3 -0.334 3.641 3.960 0.025 0.000 0.254 76 G C -0.086 174.808 174.900 -0.011 0.000 0.982 76 G CA 0.366 45.451 45.100 -0.024 0.000 0.632 76 G HN 0.605 nan 8.290 nan 0.000 0.529 77 N N 0.293 118.993 118.700 0.001 0.000 2.426 77 N HA 0.577 5.332 4.740 0.025 0.000 0.275 77 N C 0.101 175.622 175.510 0.018 0.000 1.019 77 N CA -0.665 52.391 53.050 0.010 0.000 0.941 77 N CB 1.411 39.907 38.487 0.016 0.000 1.123 77 N HN 0.223 nan 8.380 nan 0.000 0.486 78 I N 3.037 123.617 120.570 0.017 0.000 2.406 78 I HA -0.034 4.151 4.170 0.025 0.000 0.293 78 I C 1.509 177.645 176.117 0.033 0.000 1.101 78 I CA -0.257 61.059 61.300 0.025 0.000 1.334 78 I CB 0.429 38.441 38.000 0.020 0.000 1.421 78 I HN 0.546 nan 8.210 nan 0.000 0.513 79 V N 3.140 123.082 119.914 0.047 0.000 2.825 79 V HA 0.215 4.350 4.120 0.025 0.000 0.246 79 V C 0.743 176.869 176.094 0.053 0.000 1.068 79 V CA 0.913 63.245 62.300 0.053 0.000 1.088 79 V CB -0.199 31.665 31.823 0.068 0.000 0.733 79 V HN 0.556 nan 8.190 nan 0.000 0.468 80 K N 0.812 121.247 120.400 0.059 0.000 2.656 80 K HA 0.434 4.769 4.320 0.025 0.000 0.241 80 K C -2.463 174.162 176.600 0.042 0.000 0.967 80 K CA -1.795 54.522 56.287 0.050 0.000 0.946 80 K CB 2.002 34.540 32.500 0.063 0.000 1.164 80 K HN 0.057 nan 8.250 nan 0.000 0.459 81 P HA -0.116 nan 4.420 nan 0.000 0.216 81 P C 0.037 177.352 177.300 0.024 0.000 1.150 81 P CA 1.041 64.156 63.100 0.025 0.000 0.837 81 P CB 0.460 32.170 31.700 0.017 0.000 0.786 82 S N -1.245 114.466 115.700 0.019 0.000 2.720 82 S HA 0.556 5.041 4.470 0.025 0.000 0.278 82 S C -1.065 173.535 174.600 -0.001 0.000 1.172 82 S CA -0.740 57.468 58.200 0.013 0.000 1.019 82 S CB -0.040 63.162 63.200 0.004 0.000 1.049 82 S HN -0.144 nan 8.310 nan 0.000 0.483 83 M N 4.227 123.830 119.600 0.004 0.000 2.268 83 M HA 0.497 4.992 4.480 0.025 0.000 0.344 83 M C -1.198 175.008 176.300 -0.156 0.000 1.106 83 M CA -0.440 54.813 55.300 -0.078 0.000 1.010 83 M CB 0.902 33.470 32.600 -0.053 0.000 1.649 83 M HN 0.495 nan 8.290 nan 0.000 0.443 84 D N 4.354 124.591 120.400 -0.272 0.000 2.345 84 D HA 0.243 4.898 4.640 0.025 0.000 0.247 84 D C -1.302 174.595 176.300 -0.671 0.000 1.108 84 D CA 0.619 54.455 54.000 -0.274 0.000 0.894 84 D CB 0.608 41.299 40.800 -0.182 0.000 1.203 84 D HN 0.452 nan 8.370 nan 0.000 0.430 85 F N 1.244 121.041 119.950 -0.255 0.000 2.686 85 F HA 0.134 4.670 4.527 0.015 0.000 0.365 85 F C 0.401 176.107 175.800 -0.157 0.000 1.196 85 F CA -1.034 56.694 58.000 -0.453 0.000 1.198 85 F CB 0.894 39.508 39.000 -0.642 0.000 1.454 85 F HN 0.047 nan 8.300 nan 0.000 0.539 86 V N -0.695 119.248 119.914 0.047 0.000 3.051 86 V HA 0.417 4.552 4.120 0.025 0.000 0.306 86 V C 0.651 176.836 176.094 0.150 0.000 1.083 86 V CA -0.786 61.565 62.300 0.086 0.000 1.104 86 V CB 0.794 32.640 31.823 0.039 0.000 1.027 86 V HN 0.541 nan 8.190 nan 0.000 0.483 87 S N 2.197 117.912 115.700 0.026 0.000 2.573 87 S HA 0.094 4.579 4.470 0.025 0.000 0.297 87 S C 1.292 175.842 174.600 -0.083 0.000 1.280 87 S CA 0.446 58.606 58.200 -0.066 0.000 1.061 87 S CB 0.610 63.748 63.200 -0.103 0.000 0.812 87 S HN 1.263 nan 8.310 nan 0.000 0.500 88 T N -1.020 113.414 114.554 -0.199 0.000 3.054 88 T HA 0.453 4.818 4.350 0.025 0.000 0.255 88 T C 1.416 175.971 174.700 -0.242 0.000 1.035 88 T CA 0.408 62.359 62.100 -0.248 0.000 0.941 88 T CB 0.126 68.748 68.868 -0.410 0.000 1.026 88 T HN 1.186 nan 8.240 nan 0.000 0.533 89 G N 0.933 109.578 108.800 -0.259 0.000 2.234 89 G HA2 0.178 4.153 3.960 0.025 0.000 0.235 89 G HA3 0.178 4.153 3.960 0.025 0.000 0.235 89 G C 0.243 174.987 174.900 -0.260 0.000 0.997 89 G CA -0.287 44.683 45.100 -0.216 0.000 0.623 89 G HN 1.611 nan 8.290 nan 0.000 0.514 90 A N -1.955 120.651 122.820 -0.358 0.000 2.599 90 A HA 0.572 4.907 4.320 0.025 0.000 0.294 90 A C -0.080 177.233 177.584 -0.451 0.000 1.055 90 A CA 0.302 52.131 52.037 -0.346 0.000 0.683 90 A CB -0.322 18.580 19.000 -0.163 0.000 1.278 90 A HN 0.682 nan 8.150 nan 0.000 0.412 91 W N 0.702 121.873 121.300 -0.215 0.000 2.699 91 W HA -0.013 4.657 4.660 0.017 0.000 0.249 91 W C 1.962 178.219 176.519 -0.438 0.000 1.280 91 W CA 1.515 58.668 57.345 -0.320 0.000 1.345 91 W CB 0.383 29.735 29.460 -0.181 0.000 1.128 91 W HN 0.840 nan 8.180 nan 0.000 0.642 92 T N -4.556 109.943 114.554 -0.092 0.000 3.105 92 T HA 0.161 4.525 4.350 0.025 0.000 0.253 92 T C 0.436 175.082 174.700 -0.091 0.000 1.047 92 T CA -0.061 62.032 62.100 -0.012 0.000 0.944 92 T CB -0.002 68.936 68.868 0.117 0.000 1.016 92 T HN -0.303 nan 8.240 nan 0.000 0.544 93 T N 2.725 117.086 114.554 -0.321 0.000 2.756 93 T HA 0.474 4.839 4.350 0.025 0.000 0.290 93 T C -1.359 173.074 174.700 -0.445 0.000 0.985 93 T CA -0.596 61.365 62.100 -0.231 0.000 0.955 93 T CB 0.432 69.186 68.868 -0.190 0.000 0.930 93 T HN 0.399 nan 8.240 nan 0.000 0.451 94 W N 3.402 124.619 121.300 -0.138 0.000 2.417 94 W HA 0.573 5.248 4.660 0.024 0.000 0.315 94 W C 0.212 176.606 176.519 -0.208 0.000 1.045 94 W CA -0.701 56.529 57.345 -0.193 0.000 1.221 94 W CB 0.773 30.165 29.460 -0.113 0.000 1.309 94 W HN 0.434 nan 8.180 nan 0.000 0.453 95 N N 1.359 119.947 118.700 -0.187 0.000 2.653 95 N HA 0.450 5.205 4.740 0.025 0.000 0.294 95 N C -1.017 174.509 175.510 0.026 0.000 1.305 95 N CA -1.045 51.926 53.050 -0.132 0.000 0.827 95 N CB 1.161 39.519 38.487 -0.215 0.000 1.415 95 N HN 0.398 nan 8.380 nan 0.000 0.546 96 E N -0.054 120.258 120.200 0.187 0.000 2.195 96 E HA 0.752 5.117 4.350 0.025 0.000 0.271 96 E C -1.107 175.725 176.600 0.387 0.000 0.923 96 E CA -1.013 55.582 56.400 0.325 0.000 0.790 96 E CB 2.004 31.843 29.700 0.231 0.000 1.155 96 E HN 0.562 nan 8.360 nan 0.000 0.402 97 A N 1.800 124.863 122.820 0.405 0.000 2.374 97 A HA 0.773 5.108 4.320 0.025 0.000 0.305 97 A C -0.471 177.242 177.584 0.215 0.000 1.053 97 A CA -0.477 51.644 52.037 0.140 0.000 0.726 97 A CB 1.711 20.507 19.000 -0.340 0.000 1.229 97 A HN 0.596 nan 8.150 nan 0.000 0.431 98 G N 0.854 109.732 108.800 0.129 0.000 2.571 98 G HA2 0.748 4.723 3.960 0.025 0.000 0.304 98 G HA3 0.748 4.723 3.960 0.025 0.000 0.304 98 G C -0.622 174.345 174.900 0.111 0.000 1.314 98 G CA -0.410 44.789 45.100 0.165 0.000 0.975 98 G HN 1.441 nan 8.290 nan 0.000 0.485 99 I N -1.968 118.690 120.570 0.145 0.000 3.279 99 I HA 0.844 5.029 4.170 0.025 0.000 0.315 99 I C -1.220 174.961 176.117 0.106 0.000 1.187 99 I CA -1.435 59.930 61.300 0.109 0.000 0.953 99 I CB 2.132 40.208 38.000 0.127 0.000 1.279 99 I HN 0.289 nan 8.210 nan 0.000 0.465 100 V N 1.790 121.754 119.914 0.084 0.000 2.495 100 V HA 0.897 5.032 4.120 0.025 0.000 0.298 100 V C 0.064 176.213 176.094 0.091 0.000 1.031 100 V CA -0.212 62.137 62.300 0.081 0.000 0.871 100 V CB 1.226 33.074 31.823 0.042 0.000 0.988 100 V HN 1.008 nan 8.190 nan 0.000 0.432 101 A N 3.873 126.763 122.820 0.117 0.000 2.498 101 A HA 0.772 5.106 4.320 0.025 0.000 0.298 101 A C -0.830 176.839 177.584 0.142 0.000 1.075 101 A CA -0.843 51.263 52.037 0.116 0.000 0.714 101 A CB 1.412 20.485 19.000 0.121 0.000 1.299 101 A HN 0.681 nan 8.150 nan 0.000 0.407 102 N N 1.019 119.787 118.700 0.113 0.000 2.458 102 N HA 0.514 5.269 4.740 0.025 0.000 0.270 102 N C -0.822 174.774 175.510 0.143 0.000 1.102 102 N CA 0.171 53.298 53.050 0.129 0.000 0.967 102 N CB 0.835 39.369 38.487 0.079 0.000 1.078 102 N HN 0.553 nan 8.380 nan 0.000 0.471 103 L N 1.569 122.921 121.223 0.215 0.000 2.333 103 L HA 0.460 4.815 4.340 0.025 0.000 0.269 103 L C 0.212 177.152 176.870 0.117 0.000 1.010 103 L CA -1.110 53.802 54.840 0.120 0.000 0.818 103 L CB 1.354 43.411 42.059 -0.004 0.000 1.306 103 L HN 0.302 nan 8.230 nan 0.000 0.430 104 N N 0.997 119.727 118.700 0.051 0.000 2.524 104 N HA 0.128 4.883 4.740 0.025 0.000 0.283 104 N C -0.482 175.044 175.510 0.028 0.000 1.142 104 N CA -0.452 52.625 53.050 0.045 0.000 0.984 104 N CB 1.168 39.670 38.487 0.025 0.000 1.155 104 N HN 0.537 nan 8.380 nan 0.000 0.467 105 Q N 0.581 120.406 119.800 0.042 0.000 2.283 105 Q HA 0.246 4.601 4.340 0.025 0.000 0.301 105 Q C 0.737 176.741 176.000 0.007 0.000 1.063 105 Q CA 0.945 56.765 55.803 0.028 0.000 0.952 105 Q CB 0.064 28.824 28.738 0.036 0.000 1.166 105 Q HN 0.797 nan 8.270 nan 0.000 0.381 106 G N 3.348 112.145 108.800 -0.006 0.000 2.481 106 G HA2 -0.306 3.669 3.960 0.025 0.000 0.230 106 G HA3 -0.306 3.669 3.960 0.025 0.000 0.230 106 G C -0.666 174.221 174.900 -0.021 0.000 1.210 106 G CA -0.153 44.942 45.100 -0.009 0.000 0.936 106 G HN 0.810 nan 8.290 nan 0.000 0.583 107 N N 1.706 120.399 118.700 -0.012 0.000 2.524 107 N HA 0.523 5.278 4.740 0.025 0.000 0.283 107 N C -0.472 175.024 175.510 -0.023 0.000 1.142 107 N CA -0.195 52.846 53.050 -0.016 0.000 0.984 107 N CB 0.372 38.860 38.487 0.001 0.000 1.155 107 N HN 0.624 nan 8.380 nan 0.000 0.467 108 N N 1.087 119.765 118.700 -0.038 0.000 2.287 108 N HA 0.273 5.028 4.740 0.025 0.000 0.289 108 N C -1.571 173.921 175.510 -0.029 0.000 1.066 108 N CA -0.517 52.512 53.050 -0.035 0.000 0.841 108 N CB 2.100 40.555 38.487 -0.053 0.000 1.599 108 N HN 0.138 nan 8.380 nan 0.000 0.476 109 V N 3.069 122.976 119.914 -0.012 0.000 2.350 109 V HA 0.427 4.562 4.120 0.025 0.000 0.276 109 V C 0.244 176.348 176.094 0.017 0.000 1.028 109 V CA -0.424 61.877 62.300 0.002 0.000 0.860 109 V CB 0.596 32.411 31.823 -0.013 0.000 0.990 109 V HN 0.511 nan 8.190 nan 0.000 0.453 110 I N 5.844 126.450 120.570 0.060 0.000 2.339 110 I HA 0.555 4.740 4.170 0.025 0.000 0.290 110 I C 0.152 176.383 176.117 0.190 0.000 0.994 110 I CA -0.439 60.932 61.300 0.119 0.000 1.191 110 I CB 1.360 39.433 38.000 0.122 0.000 1.343 110 I HN 0.535 nan 8.210 nan 0.000 0.458 111 R N 5.235 125.815 120.500 0.134 0.000 2.562 111 R HA 0.791 5.146 4.340 0.025 0.000 0.298 111 R C -1.224 175.184 176.300 0.180 0.000 0.961 111 R CA -0.561 55.594 56.100 0.092 0.000 0.881 111 R CB 1.911 32.137 30.300 -0.124 0.000 1.159 111 R HN 0.741 nan 8.270 nan 0.000 0.450 112 A N 3.259 126.222 122.820 0.238 0.000 2.267 112 A HA 0.427 4.762 4.320 0.025 0.000 0.315 112 A C -0.881 176.837 177.584 0.222 0.000 1.297 112 A CA -0.517 51.638 52.037 0.196 0.000 0.865 112 A CB 1.330 20.426 19.000 0.160 0.000 1.165 112 A HN 0.684 nan 8.150 nan 0.000 0.513 113 T N 2.281 116.926 114.554 0.152 0.000 2.794 113 T HA 0.572 4.937 4.350 0.025 0.000 0.280 113 T C 0.432 175.177 174.700 0.074 0.000 0.987 113 T CA 0.010 62.233 62.100 0.205 0.000 0.993 113 T CB 1.474 70.438 68.868 0.159 0.000 0.939 113 T HN 1.008 nan 8.240 nan 0.000 0.449 114 A N 3.027 125.882 122.820 0.058 0.000 2.492 114 A HA 0.402 4.737 4.320 0.025 0.000 0.254 114 A C 1.287 178.869 177.584 -0.003 0.000 1.091 114 A CA -0.385 51.589 52.037 -0.106 0.000 0.768 114 A CB -0.531 18.371 19.000 -0.163 0.000 1.028 114 A HN 1.027 nan 8.150 nan 0.000 0.498 115 I N -0.191 120.364 120.570 -0.024 0.000 3.941 115 I HA 0.491 4.676 4.170 0.025 0.000 0.321 115 I C 0.828 176.948 176.117 0.005 0.000 1.284 115 I CA 0.352 61.657 61.300 0.008 0.000 1.226 115 I CB 0.167 38.174 38.000 0.011 0.000 1.045 115 I HN 0.459 nan 8.210 nan 0.000 0.420 116 A N 1.359 124.172 122.820 -0.012 0.000 2.311 116 A HA 0.548 4.883 4.320 0.025 0.000 0.334 116 A C 1.178 178.764 177.584 0.002 0.000 1.139 116 A CA 0.068 52.102 52.037 -0.004 0.000 0.830 116 A CB 0.974 19.969 19.000 -0.009 0.000 1.234 116 A HN 0.348 nan 8.150 nan 0.000 0.483 117 S N -0.231 115.475 115.700 0.011 0.000 2.555 117 S HA -0.097 4.388 4.470 0.025 0.000 0.230 117 S C 0.471 175.083 174.600 0.020 0.000 0.978 117 S CA 1.231 59.441 58.200 0.018 0.000 0.934 117 S CB -0.356 62.854 63.200 0.016 0.000 0.766 117 S HN 0.759 nan 8.310 nan 0.000 0.533 118 D N 0.470 120.880 120.400 0.018 0.000 2.340 118 D HA 0.395 5.050 4.640 0.025 0.000 0.217 118 D C 1.134 177.450 176.300 0.027 0.000 1.081 118 D CA 0.340 54.357 54.000 0.029 0.000 0.842 118 D CB -0.516 40.308 40.800 0.040 0.000 0.934 118 D HN 0.543 nan 8.370 nan 0.000 0.511 119 G N -0.702 108.098 108.800 0.001 0.000 2.741 119 G HA2 0.122 4.097 3.960 0.025 0.000 0.222 119 G HA3 0.122 4.097 3.960 0.025 0.000 0.222 119 G C 0.287 175.065 174.900 -0.204 0.000 1.364 119 G CA -0.500 44.576 45.100 -0.041 0.000 0.866 119 G HN 0.701 nan 8.290 nan 0.000 0.555 120 G N 0.249 108.717 108.800 -0.553 0.000 2.547 120 G HA2 0.795 4.770 3.960 0.025 0.000 0.291 120 G HA3 0.795 4.770 3.960 0.025 0.000 0.291 120 G C -1.745 172.940 174.900 -0.357 0.000 1.211 120 G CA -0.223 44.356 45.100 -0.869 0.000 0.950 120 G HN 0.754 nan 8.290 nan 0.000 0.504 121 P HA 0.077 nan 4.420 nan 0.000 0.273 121 P C -0.633 176.815 177.300 0.246 0.000 1.250 121 P CA -0.609 62.543 63.100 0.087 0.000 0.793 121 P CB 0.775 32.514 31.700 0.065 0.000 1.011 122 N N -0.277 118.643 118.700 0.367 0.000 2.497 122 N HA 0.212 4.967 4.740 0.025 0.000 0.271 122 N C -0.613 175.181 175.510 0.475 0.000 1.142 122 N CA -0.061 53.214 53.050 0.376 0.000 0.965 122 N CB 0.175 38.758 38.487 0.160 0.000 1.077 122 N HN 0.117 nan 8.380 nan 0.000 0.462 123 V N 1.932 122.188 119.914 0.571 0.000 2.444 123 V HA 0.105 4.240 4.120 0.025 0.000 0.294 123 V C 0.958 177.416 176.094 0.605 0.000 1.022 123 V CA -0.668 61.991 62.300 0.599 0.000 0.850 123 V CB 1.753 33.909 31.823 0.554 0.000 0.992 123 V HN 0.579 nan 8.190 nan 0.000 0.426 124 D N 3.181 123.883 120.400 0.503 0.000 2.120 124 D HA 0.029 4.684 4.640 0.025 0.000 0.202 124 D C 0.026 176.541 176.300 0.357 0.000 0.972 124 D CA 1.657 55.794 54.000 0.229 0.000 0.837 124 D CB 0.357 41.013 40.800 -0.239 0.000 0.989 124 D HN 0.639 nan 8.370 nan 0.000 0.469 125 Y N -2.179 118.339 120.300 0.363 0.000 2.741 125 Y HA 0.474 5.040 4.550 0.026 0.000 0.339 125 Y C -2.031 173.916 175.900 0.079 0.000 1.226 125 Y CA -1.815 56.421 58.100 0.227 0.000 1.072 125 Y CB 0.311 38.811 38.460 0.066 0.000 1.331 125 Y HN -0.151 nan 8.280 nan 0.000 0.453 126 L N 2.828 123.998 121.223 -0.088 0.000 2.313 126 L HA 0.665 5.020 4.340 0.025 0.000 0.283 126 L C -0.761 175.999 176.870 -0.183 0.000 1.013 126 L CA -0.784 53.810 54.840 -0.411 0.000 0.816 126 L CB 1.510 42.895 42.059 -1.122 0.000 1.236 126 L HN 0.793 nan 8.230 nan 0.000 0.419 127 K N 4.687 125.050 120.400 -0.063 0.000 2.307 127 K HA 0.694 5.029 4.320 0.025 0.000 0.263 127 K C -1.867 174.656 176.600 -0.129 0.000 0.973 127 K CA -0.643 55.559 56.287 -0.142 0.000 0.846 127 K CB 1.464 33.931 32.500 -0.054 0.000 1.100 127 K HN 0.534 nan 8.250 nan 0.000 0.438 128 V N 5.503 125.325 119.914 -0.152 0.000 2.448 128 V HA 0.362 4.497 4.120 0.025 0.000 0.295 128 V C -0.723 175.298 176.094 -0.121 0.000 1.025 128 V CA -0.754 61.522 62.300 -0.040 0.000 0.859 128 V CB 1.143 32.960 31.823 -0.009 0.000 0.988 128 V HN 0.679 nan 8.190 nan 0.000 0.431 129 F N 3.710 123.703 119.950 0.071 0.000 2.567 129 F HA 0.238 4.778 4.527 0.023 0.000 0.352 129 F C 1.476 177.391 175.800 0.193 0.000 1.229 129 F CA 0.047 58.104 58.000 0.094 0.000 1.228 129 F CB 0.704 39.755 39.000 0.084 0.000 1.568 129 F HN 0.647 nan 8.300 nan 0.000 0.634 130 S N 0.306 116.116 115.700 0.183 0.000 2.593 130 S HA 0.434 4.919 4.470 0.025 0.000 0.235 130 S C 0.781 175.462 174.600 0.137 0.000 1.059 130 S CA -0.025 58.276 58.200 0.169 0.000 0.953 130 S CB 0.155 63.272 63.200 -0.138 0.000 0.897 130 S HN 0.311 nan 8.310 nan 0.000 0.507 131 A N 1.905 124.762 122.820 0.062 0.000 2.363 131 A HA 0.583 4.918 4.320 0.025 0.000 0.270 131 A C -0.177 177.441 177.584 0.058 0.000 1.121 131 A CA -0.576 51.479 52.037 0.030 0.000 0.800 131 A CB -0.124 18.859 19.000 -0.027 0.000 1.052 131 A HN 0.599 nan 8.150 nan 0.000 0.493 132 N N 0.816 119.546 118.700 0.051 0.000 2.498 132 N HA 0.515 5.270 4.740 0.025 0.000 0.287 132 N C 0.411 175.938 175.510 0.027 0.000 1.097 132 N CA -0.239 52.840 53.050 0.049 0.000 0.973 132 N CB 1.431 39.948 38.487 0.050 0.000 1.153 132 N HN 0.860 nan 8.380 nan 0.000 0.472 133 A N 0.000 122.836 122.820 0.026 0.000 2.254 133 A HA 0.000 4.335 4.320 0.025 0.000 0.244 133 A CA 0.000 52.046 52.037 0.015 0.000 0.836 133 A CB 0.000 19.010 19.000 0.016 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486