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 3i2b_1_L DATA FIRST_RESID 8 DATA SEQUENCE RRCQAQVSRR ISFSASHRLY SKFLSDEENL KLFGKCNNPN GHGHNYKVVV DATA SEQUENCE TVHGEIDPAT GMVMNLADLK KYMEEAIMQP LDHKNLDMDV PYFADVVSTT DATA SEQUENCE ENVAVYIWDN LQKVLPVGVL YKVKVYETDN NIVVYKGE 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.292 176.300 -0.013 0.000 0.893 8 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 8 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 9 R N -0.576 119.914 120.500 -0.016 0.000 2.837 9 R HA 0.793 5.134 4.340 0.000 0.000 0.271 9 R C -1.148 175.139 176.300 -0.023 0.000 0.993 9 R CA -0.690 55.399 56.100 -0.019 0.000 0.931 9 R CB 1.614 31.901 30.300 -0.021 0.000 1.206 9 R HN 0.376 nan 8.270 nan 0.000 0.474 10 C N 1.230 120.515 119.300 -0.024 0.000 2.455 10 C HA 0.462 4.922 4.460 0.000 0.000 0.320 10 C C -0.124 174.843 174.990 -0.038 0.000 1.226 10 C CA -0.888 58.113 59.018 -0.028 0.000 1.569 10 C CB 1.904 29.632 27.740 -0.021 0.000 2.200 10 C HN 0.486 nan 8.230 nan 0.000 0.491 11 Q N 1.227 120.996 119.800 -0.052 0.000 2.222 11 Q HA 0.775 5.115 4.340 0.000 0.000 0.252 11 Q C -0.231 175.734 176.000 -0.059 0.000 0.926 11 Q CA 0.073 55.832 55.803 -0.073 0.000 0.899 11 Q CB 2.143 30.815 28.738 -0.110 0.000 1.250 11 Q HN 0.947 nan 8.270 nan 0.000 0.441 12 A N 1.972 124.761 122.820 -0.052 0.000 2.609 12 A HA 0.562 4.882 4.320 0.000 0.000 0.291 12 A C -1.387 176.186 177.584 -0.018 0.000 1.096 12 A CA -0.705 51.313 52.037 -0.033 0.000 0.684 12 A CB 1.620 20.612 19.000 -0.013 0.000 1.282 12 A HN 0.657 nan 8.150 nan 0.000 0.412 13 Q N 0.048 119.839 119.800 -0.016 0.000 2.282 13 Q HA 0.648 4.988 4.340 0.000 0.000 0.260 13 Q C -1.242 174.778 176.000 0.033 0.000 0.964 13 Q CA -0.746 55.059 55.803 0.004 0.000 0.880 13 Q CB 2.513 31.231 28.738 -0.033 0.000 1.286 13 Q HN 0.480 nan 8.270 nan 0.000 0.445 14 V N 1.575 121.519 119.914 0.051 0.000 2.588 14 V HA 0.516 4.636 4.120 0.000 0.000 0.304 14 V C -0.687 175.447 176.094 0.067 0.000 1.042 14 V CA -0.585 61.746 62.300 0.052 0.000 0.877 14 V CB 2.105 33.956 31.823 0.046 0.000 0.996 14 V HN 0.748 nan 8.190 nan 0.000 0.425 15 S N 3.861 119.602 115.700 0.068 0.000 2.542 15 S HA 0.739 5.210 4.470 0.000 0.000 0.293 15 S C -0.626 174.016 174.600 0.070 0.000 1.089 15 S CA -0.781 57.467 58.200 0.079 0.000 0.961 15 S CB 2.155 65.411 63.200 0.093 0.000 1.062 15 S HN 0.708 nan 8.310 nan 0.000 0.483 16 R N 1.195 121.740 120.500 0.076 0.000 2.621 16 R HA 0.495 4.835 4.340 0.000 0.000 0.292 16 R C -1.005 175.345 176.300 0.082 0.000 0.969 16 R CA -0.680 55.461 56.100 0.070 0.000 0.887 16 R CB 1.431 31.769 30.300 0.063 0.000 1.180 16 R HN 0.617 nan 8.270 nan 0.000 0.450 17 R N 5.560 126.103 120.500 0.072 0.000 2.445 17 R HA 0.492 4.832 4.340 0.000 0.000 0.308 17 R C -0.529 175.815 176.300 0.073 0.000 0.961 17 R CA -0.468 55.678 56.100 0.077 0.000 0.862 17 R CB 0.784 31.113 30.300 0.048 0.000 1.144 17 R HN 0.658 nan 8.270 nan 0.000 0.447 18 I N -0.333 120.297 120.570 0.101 0.000 3.145 18 I HA 0.656 4.827 4.170 0.000 0.000 0.313 18 I C -0.884 175.311 176.117 0.130 0.000 1.122 18 I CA -1.029 60.337 61.300 0.110 0.000 0.987 18 I CB 2.521 40.600 38.000 0.132 0.000 1.236 18 I HN 0.626 nan 8.210 nan 0.000 0.453 19 S N 1.408 117.187 115.700 0.131 0.000 2.599 19 S HA 0.876 5.346 4.470 0.000 0.000 0.294 19 S C -0.843 173.901 174.600 0.239 0.000 1.094 19 S CA -0.645 57.630 58.200 0.126 0.000 0.931 19 S CB 1.913 65.125 63.200 0.020 0.000 1.093 19 S HN 0.862 nan 8.310 nan 0.000 0.488 20 F N -1.501 118.507 119.950 0.097 0.000 2.631 20 F HA 0.845 5.372 4.527 0.001 0.000 0.308 20 F C -0.965 174.876 175.800 0.068 0.000 1.097 20 F CA -0.930 57.114 58.000 0.074 0.000 0.952 20 F CB 1.306 40.343 39.000 0.062 0.000 1.307 20 F HN 0.489 nan 8.300 nan 0.000 0.450 21 S N 1.748 117.501 115.700 0.089 0.000 2.442 21 S HA 0.897 5.367 4.470 0.000 0.000 0.297 21 S C -0.523 174.115 174.600 0.063 0.000 1.131 21 S CA -0.310 57.839 58.200 -0.085 0.000 1.092 21 S CB 1.146 64.113 63.200 -0.388 0.000 0.998 21 S HN 1.053 nan 8.310 nan 0.000 0.478 22 A N 2.333 125.230 122.820 0.129 0.000 2.587 22 A HA 0.838 5.158 4.320 0.000 0.000 0.293 22 A C -0.350 177.270 177.584 0.061 0.000 1.087 22 A CA -0.860 51.270 52.037 0.155 0.000 0.692 22 A CB 1.311 20.488 19.000 0.296 0.000 1.291 22 A HN 0.807 nan 8.150 nan 0.000 0.407 23 S N 0.119 115.829 115.700 0.017 0.000 2.638 23 S HA 0.928 5.398 4.470 0.000 0.000 0.298 23 S C -0.363 174.253 174.600 0.025 0.000 1.111 23 S CA -0.018 58.161 58.200 -0.035 0.000 1.027 23 S CB 0.976 64.153 63.200 -0.039 0.000 1.064 23 S HN 1.725 nan 8.310 nan 0.000 0.525 24 H N -0.993 117.919 119.070 -0.263 0.000 2.932 24 H HA 0.695 5.251 4.556 0.000 0.000 0.307 24 H C -1.218 173.972 175.328 -0.231 0.000 1.391 24 H CA -1.321 54.595 56.048 -0.219 0.000 1.130 24 H CB 1.322 30.963 29.762 -0.201 0.000 1.836 24 H HN 0.814 nan 8.280 nan 0.000 0.522 25 R N 1.849 122.207 120.500 -0.237 0.000 2.574 25 R HA 0.396 4.736 4.340 0.000 0.000 0.288 25 R C -1.595 174.547 176.300 -0.263 0.000 1.004 25 R CA -0.829 55.167 56.100 -0.172 0.000 0.895 25 R CB 1.782 32.141 30.300 0.097 0.000 1.191 25 R HN 0.654 nan 8.270 nan 0.000 0.444 26 L N 6.205 127.202 121.223 -0.377 0.000 2.265 26 L HA 0.423 4.763 4.340 0.000 0.000 0.288 26 L C -1.048 175.492 176.870 -0.550 0.000 1.058 26 L CA -0.641 53.781 54.840 -0.698 0.000 0.809 26 L CB 0.519 41.943 42.059 -1.059 0.000 1.179 26 L HN 0.688 nan 8.230 nan 0.000 0.429 27 Y N 0.979 120.980 120.300 -0.499 0.000 2.521 27 Y HA 0.483 5.033 4.550 0.000 0.000 0.332 27 Y C -0.823 175.098 175.900 0.035 0.000 1.121 27 Y CA -1.058 56.973 58.100 -0.115 0.000 1.037 27 Y CB 1.445 39.879 38.460 -0.044 0.000 1.330 27 Y HN 0.320 nan 8.280 nan 0.000 0.452 28 S N 1.999 117.926 115.700 0.379 0.000 2.442 28 S HA 0.502 4.972 4.470 0.000 0.000 0.297 28 S C 1.012 175.728 174.600 0.193 0.000 1.131 28 S CA 0.080 58.434 58.200 0.256 0.000 1.092 28 S CB 1.053 64.471 63.200 0.363 0.000 0.998 28 S HN 1.145 nan 8.310 nan 0.000 0.478 29 K N 3.945 124.349 120.400 0.006 0.000 2.160 29 K HA -0.087 4.234 4.320 0.000 0.000 0.206 29 K C 1.098 177.622 176.600 -0.126 0.000 1.047 29 K CA 2.126 58.344 56.287 -0.115 0.000 0.930 29 K CB -1.074 31.208 32.500 -0.364 0.000 0.720 29 K HN 0.812 nan 8.250 nan 0.000 0.450 30 F N -0.094 119.909 119.950 0.088 0.000 2.780 30 F HA 0.311 4.838 4.527 0.000 0.000 0.299 30 F C 0.916 176.753 175.800 0.061 0.000 1.146 30 F CA -0.059 57.978 58.000 0.061 0.000 1.428 30 F CB -0.059 38.968 39.000 0.045 0.000 1.115 30 F HN -0.011 nan 8.300 nan 0.000 0.583 31 L N -0.711 120.651 121.223 0.231 0.000 2.322 31 L HA 0.413 4.753 4.340 0.000 0.000 0.269 31 L C 0.706 177.647 176.870 0.118 0.000 1.012 31 L CA -1.159 53.776 54.840 0.159 0.000 0.815 31 L CB 1.571 43.719 42.059 0.148 0.000 1.295 31 L HN -0.069 nan 8.230 nan 0.000 0.438 32 S N -1.098 114.651 115.700 0.083 0.000 2.608 32 S HA 0.051 4.522 4.470 0.000 0.000 0.261 32 S C 0.540 175.177 174.600 0.062 0.000 1.314 32 S CA -0.559 57.676 58.200 0.059 0.000 0.992 32 S CB 0.825 64.049 63.200 0.040 0.000 0.935 32 S HN 0.612 nan 8.310 nan 0.000 0.564 33 D N 1.326 121.751 120.400 0.041 0.000 2.178 33 D HA -0.016 4.624 4.640 0.000 0.000 0.201 33 D C 2.355 178.679 176.300 0.040 0.000 0.980 33 D CA 1.764 55.786 54.000 0.037 0.000 0.842 33 D CB -0.713 40.094 40.800 0.012 0.000 0.948 33 D HN 0.885 nan 8.370 nan 0.000 0.472 34 E N 1.342 121.560 120.200 0.029 0.000 2.046 34 E HA -0.177 4.173 4.350 0.000 0.000 0.190 34 E C 1.927 178.540 176.600 0.022 0.000 0.982 34 E CA 1.186 57.599 56.400 0.022 0.000 0.800 34 E CB -0.814 28.894 29.700 0.013 0.000 0.756 34 E HN 0.405 nan 8.360 nan 0.000 0.449 35 E N 0.303 120.518 120.200 0.024 0.000 2.106 35 E HA -0.119 4.231 4.350 0.000 0.000 0.192 35 E C 2.197 178.803 176.600 0.009 0.000 0.984 35 E CA 0.886 57.291 56.400 0.008 0.000 0.806 35 E CB 0.023 29.730 29.700 0.012 0.000 0.750 35 E HN 0.374 nan 8.360 nan 0.000 0.458 36 N N 0.577 119.324 118.700 0.078 0.000 2.244 36 N HA -0.129 4.611 4.740 0.000 0.000 0.183 36 N C 1.748 177.364 175.510 0.176 0.000 1.016 36 N CA 0.553 53.713 53.050 0.184 0.000 0.866 36 N CB -0.025 38.630 38.487 0.281 0.000 0.980 36 N HN 0.123 nan 8.380 nan 0.000 0.430 37 L N 2.216 123.498 121.223 0.098 0.000 2.072 37 L HA -0.102 4.238 4.340 0.000 0.000 0.205 37 L C 2.475 179.367 176.870 0.036 0.000 1.079 37 L CA 1.916 56.801 54.840 0.075 0.000 0.752 37 L CB -1.083 41.003 42.059 0.045 0.000 0.906 37 L HN 0.076 nan 8.230 nan 0.000 0.436 38 K N -0.541 119.859 120.400 0.000 0.000 2.057 38 K HA -0.138 4.182 4.320 0.000 0.000 0.207 38 K C 2.019 178.576 176.600 -0.072 0.000 1.049 38 K CA 1.887 58.156 56.287 -0.029 0.000 0.931 38 K CB -1.364 31.116 32.500 -0.034 0.000 0.714 38 K HN 0.409 nan 8.250 nan 0.000 0.440 39 L N -1.195 119.935 121.223 -0.155 0.000 2.068 39 L HA 0.272 4.612 4.340 0.000 0.000 0.204 39 L C 1.928 178.599 176.870 -0.331 0.000 1.076 39 L CA 1.696 56.335 54.840 -0.335 0.000 0.753 39 L CB -0.209 41.481 42.059 -0.615 0.000 0.910 39 L HN 0.310 nan 8.230 nan 0.000 0.439 40 F N -0.189 119.774 119.950 0.021 0.000 2.746 40 F HA 0.460 4.987 4.527 0.000 0.000 0.297 40 F C 1.884 177.681 175.800 -0.004 0.000 1.113 40 F CA 0.152 58.161 58.000 0.015 0.000 1.367 40 F CB -0.880 38.137 39.000 0.029 0.000 1.111 40 F HN 0.229 nan 8.300 nan 0.000 0.590 41 G N 1.139 110.021 108.800 0.137 0.000 2.634 41 G HA2 -0.491 3.469 3.960 0.000 0.000 0.309 41 G HA3 -0.491 3.469 3.960 0.000 0.000 0.309 41 G C 1.473 176.404 174.900 0.052 0.000 1.265 41 G CA 1.471 46.612 45.100 0.068 0.000 0.998 41 G HN 0.487 nan 8.290 nan 0.000 0.551 42 K N -1.471 118.931 120.400 0.003 0.000 2.209 42 K HA 0.052 4.372 4.320 0.000 0.000 0.204 42 K C 2.664 179.200 176.600 -0.106 0.000 1.048 42 K CA 2.424 58.683 56.287 -0.046 0.000 0.940 42 K CB -1.063 31.395 32.500 -0.070 0.000 0.729 42 K HN 1.079 nan 8.250 nan 0.000 0.451 43 C N 1.252 120.491 119.300 -0.103 0.000 2.430 43 C HA -0.034 4.426 4.460 0.000 0.000 0.288 43 C C 2.226 177.193 174.990 -0.039 0.000 1.448 43 C CA 0.815 59.730 59.018 -0.173 0.000 1.784 43 C CB -1.234 26.476 27.740 -0.050 0.000 1.776 43 C HN 0.751 nan 8.230 nan 0.000 0.547 44 N N 1.576 120.300 118.700 0.040 0.000 2.336 44 N HA -0.038 4.702 4.740 0.000 0.000 0.189 44 N C 0.155 175.693 175.510 0.045 0.000 1.113 44 N CA -0.072 53.021 53.050 0.073 0.000 0.858 44 N CB -0.282 38.305 38.487 0.166 0.000 0.970 44 N HN 0.503 nan 8.380 nan 0.000 0.471 45 N N 1.878 120.595 118.700 0.027 0.000 2.301 45 N HA -0.055 4.685 4.740 0.000 0.000 0.267 45 N C -1.702 173.820 175.510 0.020 0.000 1.304 45 N CA -0.867 52.196 53.050 0.021 0.000 0.851 45 N CB 1.050 39.550 38.487 0.020 0.000 1.070 45 N HN 0.066 nan 8.380 nan 0.000 0.483 46 P HA -0.135 nan 4.420 nan 0.000 0.216 46 P C 0.135 177.423 177.300 -0.021 0.000 1.150 46 P CA 1.286 64.371 63.100 -0.026 0.000 0.843 46 P CB 0.195 31.875 31.700 -0.032 0.000 0.787 47 N N -1.036 117.662 118.700 -0.005 0.000 2.322 47 N HA 0.158 4.898 4.740 0.000 0.000 0.194 47 N C 1.025 176.541 175.510 0.010 0.000 1.126 47 N CA 0.981 54.030 53.050 -0.001 0.000 0.845 47 N CB 0.231 38.717 38.487 -0.001 0.000 0.976 47 N HN 0.125 nan 8.380 nan 0.000 0.475 48 G N 0.700 109.517 108.800 0.028 0.000 2.655 48 G HA2 -0.145 3.815 3.960 0.000 0.000 0.680 48 G HA3 -0.145 3.815 3.960 0.000 0.000 0.680 48 G C -0.852 174.102 174.900 0.091 0.000 1.302 48 G CA -0.282 44.839 45.100 0.034 0.000 0.872 48 G HN 0.496 nan 8.290 nan 0.000 0.540 49 H N -1.388 117.653 119.070 -0.049 0.000 2.984 49 H HA 0.867 5.423 4.556 0.000 0.000 0.277 49 H C 0.185 175.450 175.328 -0.105 0.000 1.502 49 H CA -0.182 55.815 56.048 -0.085 0.000 1.195 49 H CB 1.390 31.087 29.762 -0.108 0.000 1.866 49 H HN 2.152 nan 8.280 nan 0.000 0.594 50 G N -0.649 107.944 108.800 -0.345 0.000 2.684 50 G HA2 0.499 4.459 3.960 0.000 0.000 0.290 50 G HA3 0.499 4.459 3.960 0.000 0.000 0.290 50 G C -1.987 172.451 174.900 -0.771 0.000 1.425 50 G CA -0.658 44.160 45.100 -0.470 0.000 0.822 50 G HN 0.751 nan 8.290 nan 0.000 0.482 51 H N 0.044 118.976 119.070 -0.230 0.000 2.930 51 H HA 0.337 4.893 4.556 0.000 0.000 0.371 51 H C -0.760 174.351 175.328 -0.362 0.000 1.169 51 H CA -0.846 54.960 56.048 -0.403 0.000 1.157 51 H CB 2.152 31.362 29.762 -0.920 0.000 1.789 51 H HN 0.352 nan 8.280 nan 0.000 0.547 52 N N 2.441 121.035 118.700 -0.178 0.000 2.555 52 N HA 0.068 4.809 4.740 0.000 0.000 0.244 52 N C -0.561 174.776 175.510 -0.288 0.000 1.114 52 N CA 0.001 52.937 53.050 -0.190 0.000 0.963 52 N CB -0.106 38.310 38.487 -0.118 0.000 1.276 52 N HN 0.336 nan 8.380 nan 0.000 0.510 53 Y N 1.034 121.034 120.300 -0.501 0.000 2.411 53 Y HA 0.077 4.628 4.550 0.000 0.000 0.333 53 Y C 1.169 176.832 175.900 -0.396 0.000 1.186 53 Y CA 0.316 58.064 58.100 -0.587 0.000 1.381 53 Y CB 0.939 38.661 38.460 -1.231 0.000 1.273 53 Y HN 0.043 nan 8.280 nan 0.000 0.546 54 K N 2.440 122.841 120.400 0.003 0.000 2.270 54 K HA 0.662 4.983 4.320 0.000 0.000 0.255 54 K C -1.493 175.243 176.600 0.226 0.000 0.936 54 K CA -0.869 55.450 56.287 0.054 0.000 0.809 54 K CB 2.170 34.609 32.500 -0.102 0.000 1.131 54 K HN 0.311 nan 8.250 nan 0.000 0.427 55 V N 2.900 122.953 119.914 0.232 0.000 2.487 55 V HA 0.317 4.437 4.120 0.000 0.000 0.298 55 V C -0.543 175.684 176.094 0.221 0.000 1.028 55 V CA -0.994 61.469 62.300 0.272 0.000 0.860 55 V CB 1.859 33.862 31.823 0.301 0.000 0.991 55 V HN 0.447 nan 8.190 nan 0.000 0.427 56 V N 5.433 125.486 119.914 0.233 0.000 2.384 56 V HA 0.463 4.583 4.120 0.000 0.000 0.287 56 V C -0.158 176.031 176.094 0.159 0.000 1.020 56 V CA -0.582 61.830 62.300 0.187 0.000 0.850 56 V CB 1.808 33.758 31.823 0.212 0.000 0.987 56 V HN 0.614 nan 8.190 nan 0.000 0.436 57 V N 4.282 124.273 119.914 0.128 0.000 2.398 57 V HA 0.485 4.605 4.120 0.000 0.000 0.286 57 V C 0.279 176.431 176.094 0.096 0.000 1.026 57 V CA -0.180 62.182 62.300 0.104 0.000 0.868 57 V CB 1.944 33.811 31.823 0.074 0.000 0.982 57 V HN 0.944 nan 8.190 nan 0.000 0.443 58 T N 4.802 119.419 114.554 0.105 0.000 2.792 58 T HA 0.618 4.968 4.350 0.000 0.000 0.280 58 T C -0.228 174.527 174.700 0.091 0.000 0.990 58 T CA -0.433 61.743 62.100 0.126 0.000 0.960 58 T CB 1.582 70.580 68.868 0.218 0.000 0.939 58 T HN 0.652 nan 8.240 nan 0.000 0.439 59 V N 1.110 121.061 119.914 0.061 0.000 2.994 59 V HA 0.836 4.956 4.120 0.000 0.000 0.318 59 V C -0.557 175.580 176.094 0.073 0.000 1.085 59 V CA -1.045 61.270 62.300 0.024 0.000 0.998 59 V CB 1.635 33.471 31.823 0.022 0.000 1.063 59 V HN 1.124 nan 8.190 nan 0.000 0.447 60 H N -0.142 118.931 119.070 0.005 0.000 2.985 60 H HA 0.962 5.518 4.556 0.000 0.000 0.360 60 H C -0.280 175.023 175.328 -0.042 0.000 1.221 60 H CA -0.658 55.354 56.048 -0.059 0.000 1.121 60 H CB 2.276 31.929 29.762 -0.182 0.000 1.854 60 H HN 1.387 nan 8.280 nan 0.000 0.551 61 G N 0.468 109.281 108.800 0.022 0.000 2.343 61 G HA2 0.068 4.028 3.960 0.000 0.000 0.289 61 G HA3 0.068 4.028 3.960 0.000 0.000 0.289 61 G C -1.653 173.212 174.900 -0.058 0.000 1.295 61 G CA -1.037 44.028 45.100 -0.059 0.000 0.869 61 G HN 0.771 nan 8.290 nan 0.000 0.522 62 E N -0.455 119.715 120.200 -0.051 0.000 2.354 62 E HA 0.383 4.733 4.350 0.000 0.000 0.269 62 E C 0.242 176.830 176.600 -0.021 0.000 1.036 62 E CA -0.418 55.958 56.400 -0.040 0.000 0.876 62 E CB 0.623 30.301 29.700 -0.036 0.000 1.009 62 E HN 0.322 nan 8.360 nan 0.000 0.416 63 I N 3.863 124.422 120.570 -0.019 0.000 2.505 63 I HA -0.048 4.122 4.170 0.000 0.000 0.287 63 I C 0.534 176.646 176.117 -0.008 0.000 1.104 63 I CA -0.000 61.294 61.300 -0.009 0.000 1.387 63 I CB 0.313 38.307 38.000 -0.009 0.000 1.404 63 I HN 0.448 nan 8.210 nan 0.000 0.528 64 D N 10.428 130.827 120.400 -0.003 0.000 2.382 64 D HA 0.045 4.685 4.640 0.000 0.000 0.259 64 D C -1.315 174.984 176.300 -0.003 0.000 1.224 64 D CA -1.706 52.292 54.000 -0.003 0.000 0.894 64 D CB 1.470 42.271 40.800 0.001 0.000 1.127 64 D HN 0.310 nan 8.370 nan 0.000 0.487 65 P HA -0.103 nan 4.420 nan 0.000 0.222 65 P C 0.895 178.194 177.300 -0.003 0.000 1.147 65 P CA 0.657 63.755 63.100 -0.004 0.000 0.790 65 P CB 0.316 32.013 31.700 -0.005 0.000 0.780 66 A N 0.552 123.371 122.820 -0.002 0.000 1.898 66 A HA -0.074 4.246 4.320 0.000 0.000 0.214 66 A C 2.242 179.825 177.584 -0.001 0.000 1.183 66 A CA 2.322 54.358 52.037 -0.001 0.000 0.622 66 A CB -1.557 17.442 19.000 -0.001 0.000 0.824 66 A HN 0.370 nan 8.150 nan 0.000 0.444 67 T N -5.160 109.394 114.554 0.000 0.000 3.037 67 T HA 0.401 4.751 4.350 0.000 0.000 0.251 67 T C 1.428 176.128 174.700 0.002 0.000 1.079 67 T CA 1.156 63.257 62.100 0.001 0.000 1.067 67 T CB 0.171 69.040 68.868 0.002 0.000 0.948 67 T HN 1.702 nan 8.240 nan 0.000 0.496 68 G N 1.663 110.464 108.800 0.001 0.000 2.153 68 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 68 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 68 G C -0.059 174.844 174.900 0.004 0.000 0.994 68 G CA 0.552 45.653 45.100 0.002 0.000 0.698 68 G HN 0.600 nan 8.290 nan 0.000 0.521 69 M N -0.795 118.808 119.600 0.005 0.000 2.530 69 M HA 0.451 4.931 4.480 0.000 0.000 0.307 69 M C 1.368 177.675 176.300 0.011 0.000 1.161 69 M CA -0.900 54.406 55.300 0.009 0.000 0.903 69 M CB 2.151 34.758 32.600 0.011 0.000 1.711 69 M HN -0.136 nan 8.290 nan 0.000 0.451 70 V N 1.224 121.147 119.914 0.016 0.000 2.407 70 V HA 0.061 4.181 4.120 0.000 0.000 0.245 70 V C 0.556 176.667 176.094 0.030 0.000 1.041 70 V CA 1.372 63.684 62.300 0.020 0.000 1.040 70 V CB 0.154 31.993 31.823 0.027 0.000 0.671 70 V HN 0.829 nan 8.190 nan 0.000 0.455 71 M N -0.583 119.039 119.600 0.035 0.000 2.484 71 M HA 0.422 4.902 4.480 0.000 0.000 0.289 71 M C -1.143 175.180 176.300 0.038 0.000 1.206 71 M CA -0.656 54.672 55.300 0.047 0.000 0.892 71 M CB 1.895 34.536 32.600 0.069 0.000 1.712 71 M HN 0.074 nan 8.290 nan 0.000 0.462 72 N N 2.713 121.433 118.700 0.035 0.000 2.440 72 N HA 0.128 4.868 4.740 0.000 0.000 0.265 72 N C 0.367 175.880 175.510 0.005 0.000 1.239 72 N CA 0.294 53.351 53.050 0.012 0.000 0.909 72 N CB 0.558 39.043 38.487 -0.003 0.000 1.066 72 N HN 0.720 nan 8.380 nan 0.000 0.474 73 L N 3.301 124.524 121.223 0.001 0.000 2.201 73 L HA -0.045 4.295 4.340 0.000 0.000 0.212 73 L C 2.199 179.053 176.870 -0.027 0.000 1.105 73 L CA 1.203 56.043 54.840 0.000 0.000 0.775 73 L CB -0.308 41.754 42.059 0.005 0.000 0.913 73 L HN 0.656 nan 8.230 nan 0.000 0.440 74 A N -0.738 122.054 122.820 -0.046 0.000 2.015 74 A HA -0.187 4.133 4.320 0.000 0.000 0.219 74 A C 1.994 179.488 177.584 -0.150 0.000 1.163 74 A CA 1.611 53.602 52.037 -0.076 0.000 0.646 74 A CB -0.366 18.595 19.000 -0.066 0.000 0.806 74 A HN 0.371 nan 8.150 nan 0.000 0.448 75 D N -0.552 119.742 120.400 -0.177 0.000 2.137 75 D HA -0.082 4.558 4.640 0.000 0.000 0.202 75 D C 1.853 177.870 176.300 -0.472 0.000 0.970 75 D CA 1.003 54.758 54.000 -0.407 0.000 0.837 75 D CB -0.133 40.510 40.800 -0.261 0.000 0.981 75 D HN 0.351 nan 8.370 nan 0.000 0.475 76 L N 1.743 122.919 121.223 -0.078 0.000 2.046 76 L HA -0.168 4.172 4.340 0.000 0.000 0.208 76 L C 2.418 179.300 176.870 0.020 0.000 1.077 76 L CA 1.728 56.625 54.840 0.095 0.000 0.747 76 L CB -0.833 41.286 42.059 0.099 0.000 0.896 76 L HN -0.200 nan 8.230 nan 0.000 0.432 77 K N 0.244 120.624 120.400 -0.034 0.000 2.044 77 K HA -0.218 4.102 4.320 0.000 0.000 0.210 77 K C 2.435 179.005 176.600 -0.051 0.000 1.049 77 K CA 2.062 58.334 56.287 -0.026 0.000 0.927 77 K CB -0.834 31.648 32.500 -0.030 0.000 0.713 77 K HN 0.609 nan 8.250 nan 0.000 0.443 78 K N -0.736 119.578 120.400 -0.143 0.000 2.155 78 K HA -0.022 4.298 4.320 0.000 0.000 0.203 78 K C 2.215 178.754 176.600 -0.102 0.000 1.052 78 K CA 1.650 57.842 56.287 -0.158 0.000 0.948 78 K CB -0.928 31.424 32.500 -0.247 0.000 0.728 78 K HN 0.637 nan 8.250 nan 0.000 0.448 79 Y N 0.462 120.743 120.300 -0.031 0.000 2.200 79 Y HA 0.019 4.569 4.550 -0.000 0.000 0.290 79 Y C 2.495 178.365 175.900 -0.049 0.000 1.137 79 Y CA 1.342 59.414 58.100 -0.047 0.000 1.163 79 Y CB -0.405 38.021 38.460 -0.057 0.000 0.988 79 Y HN 0.114 nan 8.280 nan 0.000 0.518 80 M N -0.680 118.993 119.600 0.121 0.000 2.254 80 M HA -0.153 4.327 4.480 0.000 0.000 0.265 80 M C 2.091 178.412 176.300 0.034 0.000 1.066 80 M CA 1.602 56.940 55.300 0.064 0.000 1.123 80 M CB -0.205 32.435 32.600 0.067 0.000 1.388 80 M HN 0.111 nan 8.290 nan 0.000 0.425 81 E N 1.026 121.240 120.200 0.024 0.000 2.077 81 E HA -0.208 4.142 4.350 0.000 0.000 0.193 81 E C 1.709 178.311 176.600 0.003 0.000 0.989 81 E CA 1.580 57.986 56.400 0.011 0.000 0.800 81 E CB 0.021 29.721 29.700 -0.000 0.000 0.746 81 E HN 0.461 nan 8.360 nan 0.000 0.452 82 E N -1.259 118.948 120.200 0.011 0.000 2.158 82 E HA -0.017 4.333 4.350 0.000 0.000 0.191 82 E C 1.626 178.216 176.600 -0.017 0.000 0.982 82 E CA 0.741 57.144 56.400 0.005 0.000 0.823 82 E CB -0.010 29.704 29.700 0.024 0.000 0.766 82 E HN 0.350 nan 8.360 nan 0.000 0.468 83 A N -0.286 122.519 122.820 -0.025 0.000 2.147 83 A HA 0.128 4.448 4.320 0.000 0.000 0.211 83 A C 1.666 179.193 177.584 -0.093 0.000 1.160 83 A CA 0.406 52.393 52.037 -0.083 0.000 0.781 83 A CB 0.218 19.158 19.000 -0.101 0.000 0.842 83 A HN 0.150 nan 8.150 nan 0.000 0.475 84 I N -2.399 118.128 120.570 -0.071 0.000 3.746 84 I HA 0.051 4.221 4.170 0.000 0.000 0.262 84 I C 2.110 178.112 176.117 -0.192 0.000 1.153 84 I CA 0.112 61.332 61.300 -0.134 0.000 1.395 84 I CB -0.193 37.763 38.000 -0.074 0.000 1.589 84 I HN 0.040 nan 8.210 nan 0.000 0.441 85 M N 0.823 120.372 119.600 -0.085 0.000 2.077 85 M HA -0.133 4.347 4.480 0.000 0.000 0.261 85 M C 2.276 178.554 176.300 -0.037 0.000 1.070 85 M CA 1.892 57.164 55.300 -0.046 0.000 1.125 85 M CB -1.223 31.393 32.600 0.027 0.000 1.339 85 M HN 0.243 nan 8.290 nan 0.000 0.409 86 Q N -0.048 119.740 119.800 -0.021 0.000 2.045 86 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 86 Q C -0.437 175.558 176.000 -0.009 0.000 0.991 86 Q CA 1.881 57.680 55.803 -0.006 0.000 0.851 86 Q CB -1.220 27.517 28.738 -0.002 0.000 0.911 86 Q HN 0.425 nan 8.270 nan 0.000 0.418 87 P HA -0.075 nan 4.420 nan 0.000 0.224 87 P C 0.949 178.222 177.300 -0.045 0.000 1.157 87 P CA 1.198 64.304 63.100 0.009 0.000 0.799 87 P CB 0.176 31.928 31.700 0.088 0.000 0.809 88 L N -1.376 119.747 121.223 -0.167 0.000 2.537 88 L HA 0.251 4.592 4.340 0.000 0.000 0.224 88 L C 0.845 177.619 176.870 -0.161 0.000 1.065 88 L CA -0.145 54.506 54.840 -0.314 0.000 0.860 88 L CB -0.350 41.194 42.059 -0.859 0.000 1.086 88 L HN -0.114 nan 8.230 nan 0.000 0.482 89 D N -0.153 120.209 120.400 -0.065 0.000 2.390 89 D HA 0.075 4.715 4.640 0.000 0.000 0.249 89 D C 0.019 176.466 176.300 0.244 0.000 1.144 89 D CA 0.112 54.215 54.000 0.172 0.000 0.880 89 D CB 0.250 41.185 40.800 0.226 0.000 1.182 89 D HN 0.143 nan 8.370 nan 0.000 0.451 90 H N 1.226 120.382 119.070 0.143 0.000 2.770 90 H HA -0.149 4.407 4.556 0.000 0.000 0.309 90 H C -0.589 174.779 175.328 0.066 0.000 1.206 90 H CA 0.948 57.052 56.048 0.093 0.000 1.147 90 H CB -0.661 29.141 29.762 0.067 0.000 1.422 90 H HN 0.227 nan 8.280 nan 0.000 0.420 91 K N 0.567 121.039 120.400 0.119 0.000 2.395 91 K HA 0.393 4.713 4.320 0.000 0.000 0.247 91 K C 0.093 176.723 176.600 0.051 0.000 0.973 91 K CA -1.061 55.272 56.287 0.075 0.000 0.828 91 K CB 1.563 34.090 32.500 0.045 0.000 1.272 91 K HN 0.136 nan 8.250 nan 0.000 0.439 92 N N 2.598 121.321 118.700 0.039 0.000 2.439 92 N HA 0.143 4.883 4.740 0.000 0.000 0.249 92 N C 0.955 176.472 175.510 0.012 0.000 1.003 92 N CA -0.047 53.018 53.050 0.026 0.000 0.942 92 N CB 0.583 39.089 38.487 0.031 0.000 1.115 92 N HN 0.506 nan 8.380 nan 0.000 0.505 93 L N 2.090 123.294 121.223 -0.031 0.000 2.012 93 L HA -0.169 4.171 4.340 0.000 0.000 0.210 93 L C 1.282 178.146 176.870 -0.010 0.000 1.073 93 L CA 1.214 55.990 54.840 -0.107 0.000 0.748 93 L CB -0.164 41.669 42.059 -0.377 0.000 0.891 93 L HN 0.516 nan 8.230 nan 0.000 0.431 94 D N -0.501 119.901 120.400 0.003 0.000 2.269 94 D HA -0.102 4.538 4.640 0.000 0.000 0.208 94 D C 2.127 178.487 176.300 0.101 0.000 0.963 94 D CA 1.202 55.243 54.000 0.069 0.000 0.864 94 D CB 0.176 41.035 40.800 0.097 0.000 0.936 94 D HN 0.473 nan 8.370 nan 0.000 0.505 95 M N -0.191 119.454 119.600 0.076 0.000 2.571 95 M HA 0.051 4.531 4.480 0.000 0.000 0.259 95 M C 0.793 177.127 176.300 0.056 0.000 1.205 95 M CA 0.444 55.783 55.300 0.065 0.000 1.138 95 M CB 0.677 33.307 32.600 0.051 0.000 1.329 95 M HN -0.248 nan 8.290 nan 0.000 0.503 96 D N 0.244 120.677 120.400 0.055 0.000 2.392 96 D HA 0.133 4.773 4.640 0.000 0.000 0.206 96 D C 0.182 176.516 176.300 0.056 0.000 1.046 96 D CA 0.621 54.651 54.000 0.049 0.000 0.865 96 D CB 1.203 42.029 40.800 0.042 0.000 0.969 96 D HN 0.086 nan 8.370 nan 0.000 0.509 97 V N 2.902 122.864 119.914 0.080 0.000 2.311 97 V HA 0.149 4.269 4.120 0.000 0.000 0.275 97 V C -1.568 174.587 176.094 0.101 0.000 1.022 97 V CA -1.284 61.072 62.300 0.093 0.000 0.830 97 V CB 1.810 33.710 31.823 0.128 0.000 1.012 97 V HN -0.169 nan 8.190 nan 0.000 0.452 98 P HA -0.219 nan 4.420 nan 0.000 0.216 98 P C 1.516 178.827 177.300 0.017 0.000 1.150 98 P CA 1.360 64.490 63.100 0.050 0.000 0.843 98 P CB 0.095 31.827 31.700 0.052 0.000 0.787 99 Y N -0.777 119.431 120.300 -0.153 0.000 2.193 99 Y HA -0.210 4.340 4.550 -0.000 0.000 0.285 99 Y C 1.499 177.121 175.900 -0.463 0.000 1.166 99 Y CA 1.506 59.411 58.100 -0.325 0.000 1.181 99 Y CB -0.686 37.488 38.460 -0.478 0.000 0.976 99 Y HN -0.148 nan 8.280 nan 0.000 0.520 100 F N -0.684 119.224 119.950 -0.069 0.000 2.773 100 F HA 0.239 4.766 4.527 0.000 0.000 0.304 100 F C 2.089 177.796 175.800 -0.156 0.000 1.129 100 F CA 0.302 58.208 58.000 -0.156 0.000 1.378 100 F CB -0.729 38.204 39.000 -0.111 0.000 1.095 100 F HN 0.117 nan 8.300 nan 0.000 0.565 101 A N 0.617 123.431 122.820 -0.011 0.000 1.908 101 A HA -0.207 4.113 4.320 0.000 0.000 0.218 101 A C 1.374 178.924 177.584 -0.057 0.000 1.181 101 A CA 2.197 54.230 52.037 -0.007 0.000 0.627 101 A CB -0.574 18.417 19.000 -0.015 0.000 0.818 101 A HN 0.394 nan 8.150 nan 0.000 0.445 102 D N -2.036 118.279 120.400 -0.141 0.000 2.571 102 D HA 0.374 5.014 4.640 0.000 0.000 0.239 102 D C -0.418 175.759 176.300 -0.206 0.000 1.267 102 D CA -0.225 53.675 54.000 -0.167 0.000 0.823 102 D CB -0.025 40.682 40.800 -0.155 0.000 1.056 102 D HN 0.081 nan 8.370 nan 0.000 0.494 103 V N 0.645 120.435 119.914 -0.208 0.000 2.638 103 V HA 0.325 4.445 4.120 0.000 0.000 0.306 103 V C 0.204 176.300 176.094 0.005 0.000 1.052 103 V CA -1.172 61.039 62.300 -0.147 0.000 0.885 103 V CB 2.358 33.960 31.823 -0.367 0.000 0.999 103 V HN -0.028 nan 8.190 nan 0.000 0.424 104 V N 3.717 123.623 119.914 -0.014 0.000 2.585 104 V HA 0.089 4.209 4.120 0.000 0.000 0.296 104 V C 1.214 177.323 176.094 0.025 0.000 1.035 104 V CA 0.396 62.642 62.300 -0.089 0.000 1.084 104 V CB 1.454 33.261 31.823 -0.028 0.000 0.953 104 V HN 1.091 nan 8.190 nan 0.000 0.483 105 S N 1.905 117.529 115.700 -0.127 0.000 2.815 105 S HA 0.088 4.558 4.470 0.000 0.000 0.254 105 S C 0.642 175.239 174.600 -0.005 0.000 1.197 105 S CA -0.257 57.810 58.200 -0.222 0.000 1.216 105 S CB -0.976 61.954 63.200 -0.450 0.000 0.871 105 S HN 0.962 nan 8.310 nan 0.000 0.473 106 T N -1.345 113.240 114.554 0.051 0.000 2.856 106 T HA 0.139 4.490 4.350 0.000 0.000 0.306 106 T C 1.387 176.153 174.700 0.110 0.000 1.062 106 T CA -0.063 62.104 62.100 0.112 0.000 1.083 106 T CB 0.343 69.285 68.868 0.123 0.000 0.984 106 T HN 0.270 nan 8.240 nan 0.000 0.542 107 T N 1.358 115.986 114.554 0.124 0.000 2.803 107 T HA -0.110 4.240 4.350 0.000 0.000 0.269 107 T C 1.776 176.531 174.700 0.093 0.000 1.052 107 T CA 1.718 63.887 62.100 0.116 0.000 1.136 107 T CB -0.402 68.524 68.868 0.098 0.000 0.864 107 T HN 0.758 nan 8.240 nan 0.000 0.467 108 E N 1.432 121.678 120.200 0.076 0.000 2.070 108 E HA -0.121 4.229 4.350 0.000 0.000 0.197 108 E C 2.250 178.871 176.600 0.036 0.000 1.004 108 E CA 1.112 57.536 56.400 0.041 0.000 0.805 108 E CB -0.192 29.529 29.700 0.036 0.000 0.744 108 E HN 0.321 nan 8.360 nan 0.000 0.451 109 N N -0.319 118.450 118.700 0.115 0.000 2.354 109 N HA -0.062 4.678 4.740 0.000 0.000 0.179 109 N C 1.634 177.346 175.510 0.337 0.000 1.021 109 N CA 0.474 53.653 53.050 0.213 0.000 0.887 109 N CB 0.034 38.714 38.487 0.323 0.000 0.974 109 N HN 0.017 nan 8.380 nan 0.000 0.437 110 V N 1.243 121.314 119.914 0.263 0.000 2.358 110 V HA -0.144 3.976 4.120 0.000 0.000 0.246 110 V C 2.347 178.581 176.094 0.234 0.000 1.047 110 V CA 1.732 64.193 62.300 0.269 0.000 1.035 110 V CB -0.833 31.008 31.823 0.030 0.000 0.658 110 V HN 0.260 nan 8.190 nan 0.000 0.452 111 A N -0.275 122.631 122.820 0.143 0.000 1.930 111 A HA -0.138 4.182 4.320 0.000 0.000 0.217 111 A C 2.364 179.997 177.584 0.081 0.000 1.175 111 A CA 1.937 54.055 52.037 0.134 0.000 0.627 111 A CB -0.578 18.491 19.000 0.114 0.000 0.815 111 A HN 0.342 nan 8.150 nan 0.000 0.443 112 V N -1.309 118.529 119.914 -0.126 0.000 2.358 112 V HA -0.266 3.854 4.120 0.000 0.000 0.246 112 V C 2.344 178.423 176.094 -0.024 0.000 1.047 112 V CA 1.996 64.110 62.300 -0.309 0.000 1.035 112 V CB -1.072 30.482 31.823 -0.448 0.000 0.658 112 V HN 0.736 nan 8.190 nan 0.000 0.452 113 Y N 0.720 120.950 120.300 -0.117 0.000 2.128 113 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 113 Y C 2.255 178.061 175.900 -0.157 0.000 1.154 113 Y CA 1.848 59.755 58.100 -0.322 0.000 1.149 113 Y CB -0.259 37.974 38.460 -0.378 0.000 0.976 113 Y HN 0.174 nan 8.280 nan 0.000 0.505 114 I N -0.607 119.946 120.570 -0.028 0.000 2.179 114 I HA -0.340 3.830 4.170 0.000 0.000 0.242 114 I C 2.529 178.622 176.117 -0.041 0.000 1.088 114 I CA 1.530 62.787 61.300 -0.072 0.000 1.357 114 I CB -0.719 37.346 38.000 0.108 0.000 1.051 114 I HN 0.539 nan 8.210 nan 0.000 0.409 115 W N 2.647 123.910 121.300 -0.061 0.000 2.317 115 W HA -0.271 4.389 4.660 0.000 0.000 0.318 115 W C 2.018 178.484 176.519 -0.088 0.000 1.227 115 W CA 2.039 59.386 57.345 0.003 0.000 1.269 115 W CB -0.488 29.112 29.460 0.233 0.000 1.155 115 W HN 0.227 nan 8.180 nan 0.000 0.484 116 D N 0.109 120.594 120.400 0.141 0.000 2.117 116 D HA -0.192 4.448 4.640 0.000 0.000 0.197 116 D C 1.708 177.869 176.300 -0.232 0.000 0.987 116 D CA 1.429 55.419 54.000 -0.018 0.000 0.829 116 D CB -0.826 39.929 40.800 -0.074 0.000 0.961 116 D HN 0.129 nan 8.370 nan 0.000 0.460 117 N N 0.252 118.721 118.700 -0.386 0.000 2.104 117 N HA -0.079 4.661 4.740 0.000 0.000 0.190 117 N C 1.957 177.299 175.510 -0.280 0.000 1.024 117 N CA 0.493 53.310 53.050 -0.388 0.000 0.853 117 N CB -0.346 37.825 38.487 -0.526 0.000 1.008 117 N HN 0.219 nan 8.380 nan 0.000 0.424 118 L N 0.477 121.527 121.223 -0.287 0.000 2.056 118 L HA -0.103 4.237 4.340 0.000 0.000 0.207 118 L C 2.121 178.764 176.870 -0.378 0.000 1.078 118 L CA 0.858 55.512 54.840 -0.311 0.000 0.749 118 L CB -0.322 41.543 42.059 -0.324 0.000 0.901 118 L HN 0.137 nan 8.230 nan 0.000 0.433 119 Q N 0.227 119.776 119.800 -0.418 0.000 2.291 119 Q HA -0.185 4.156 4.340 0.000 0.000 0.206 119 Q C 2.067 177.927 176.000 -0.233 0.000 0.976 119 Q CA 1.168 56.756 55.803 -0.358 0.000 0.875 119 Q CB -0.092 28.457 28.738 -0.315 0.000 0.927 119 Q HN 0.480 nan 8.270 nan 0.000 0.450 120 K N -0.004 120.272 120.400 -0.206 0.000 2.097 120 K HA -0.088 4.232 4.320 0.000 0.000 0.205 120 K C 1.978 178.484 176.600 -0.157 0.000 1.050 120 K CA 1.429 57.625 56.287 -0.152 0.000 0.938 120 K CB 0.275 32.693 32.500 -0.136 0.000 0.718 120 K HN 0.189 nan 8.250 nan 0.000 0.442 121 V N -2.135 117.652 119.914 -0.212 0.000 3.635 121 V HA 0.233 4.353 4.120 0.000 0.000 0.266 121 V C 0.684 176.493 176.094 -0.476 0.000 1.316 121 V CA -0.276 61.888 62.300 -0.226 0.000 1.060 121 V CB -0.181 31.583 31.823 -0.098 0.000 0.820 121 V HN -0.017 nan 8.190 nan 0.000 0.447 122 L N 1.681 122.573 121.223 -0.553 0.000 2.418 122 L HA 0.445 4.785 4.340 0.000 0.000 0.265 122 L C -2.012 174.641 176.870 -0.363 0.000 1.143 122 L CA -1.612 52.833 54.840 -0.658 0.000 0.809 122 L CB 0.640 42.375 42.059 -0.540 0.000 1.124 122 L HN 0.117 nan 8.230 nan 0.000 0.456 123 P HA 0.070 nan 4.420 nan 0.000 0.272 123 P C -0.716 176.510 177.300 -0.123 0.000 1.223 123 P CA -0.445 62.570 63.100 -0.141 0.000 0.784 123 P CB 0.524 32.178 31.700 -0.077 0.000 0.923 124 V N 2.005 121.871 119.914 -0.080 0.000 2.599 124 V HA 0.272 4.392 4.120 0.000 0.000 0.300 124 V C 1.578 177.659 176.094 -0.021 0.000 1.034 124 V CA 1.820 64.087 62.300 -0.055 0.000 1.115 124 V CB -0.380 31.424 31.823 -0.031 0.000 0.934 124 V HN 1.038 nan 8.190 nan 0.000 0.485 125 G N 3.505 112.305 108.800 0.001 0.000 2.141 125 G HA2 -0.198 3.762 3.960 0.000 0.000 0.231 125 G HA3 -0.198 3.762 3.960 0.000 0.000 0.231 125 G C 0.318 175.302 174.900 0.140 0.000 0.984 125 G CA 0.172 45.319 45.100 0.079 0.000 0.660 125 G HN 0.647 nan 8.290 nan 0.000 0.525 126 V N -0.334 119.601 119.914 0.035 0.000 2.908 126 V HA 0.377 4.497 4.120 0.000 0.000 0.240 126 V C 1.352 177.401 176.094 -0.075 0.000 1.117 126 V CA 0.890 63.217 62.300 0.044 0.000 1.133 126 V CB 0.131 31.934 31.823 -0.033 0.000 0.857 126 V HN 0.384 nan 8.190 nan 0.000 0.478 127 L N -0.016 121.075 121.223 -0.220 0.000 2.477 127 L HA 0.097 4.437 4.340 0.000 0.000 0.272 127 L C 0.532 177.232 176.870 -0.283 0.000 1.157 127 L CA 0.683 55.303 54.840 -0.367 0.000 0.889 127 L CB 0.364 41.974 42.059 -0.748 0.000 1.158 127 L HN 0.353 nan 8.230 nan 0.000 0.473 128 Y N 5.151 125.252 120.300 -0.331 0.000 2.539 128 Y HA 0.361 4.911 4.550 -0.000 0.000 0.284 128 Y C 0.404 176.370 175.900 0.109 0.000 1.134 128 Y CA 0.272 58.211 58.100 -0.269 0.000 1.251 128 Y CB 0.429 38.617 38.460 -0.454 0.000 1.260 128 Y HN 0.608 nan 8.280 nan 0.000 0.528 129 K N 0.681 121.124 120.400 0.072 0.000 2.557 129 K HA 0.531 4.851 4.320 0.000 0.000 0.257 129 K C -2.335 174.381 176.600 0.194 0.000 0.933 129 K CA -0.652 55.670 56.287 0.059 0.000 0.820 129 K CB 2.187 34.622 32.500 -0.109 0.000 1.330 129 K HN -0.172 nan 8.250 nan 0.000 0.432 130 V N 3.917 123.993 119.914 0.271 0.000 2.444 130 V HA 0.414 4.534 4.120 0.000 0.000 0.294 130 V C -0.648 175.555 176.094 0.182 0.000 1.022 130 V CA -0.734 61.720 62.300 0.257 0.000 0.850 130 V CB 1.624 33.675 31.823 0.380 0.000 0.992 130 V HN 0.667 nan 8.190 nan 0.000 0.426 131 K N 4.119 124.611 120.400 0.153 0.000 2.323 131 K HA 0.761 5.081 4.320 0.000 0.000 0.259 131 K C -1.668 175.012 176.600 0.133 0.000 0.947 131 K CA -0.458 55.886 56.287 0.096 0.000 0.819 131 K CB 1.990 34.533 32.500 0.073 0.000 1.109 131 K HN 0.479 nan 8.250 nan 0.000 0.429 132 V N 5.126 125.088 119.914 0.080 0.000 2.448 132 V HA 0.315 4.436 4.120 0.000 0.000 0.295 132 V C -1.241 174.895 176.094 0.069 0.000 1.025 132 V CA -0.854 61.542 62.300 0.161 0.000 0.859 132 V CB 1.094 33.030 31.823 0.188 0.000 0.988 132 V HN 0.637 nan 8.190 nan 0.000 0.431 133 Y N 2.496 122.830 120.300 0.057 0.000 2.454 133 Y HA 0.280 4.830 4.550 0.000 0.000 0.345 133 Y C 1.315 177.152 175.900 -0.105 0.000 0.970 133 Y CA -0.406 57.684 58.100 -0.016 0.000 1.204 133 Y CB 1.082 39.524 38.460 -0.030 0.000 1.122 133 Y HN 0.760 nan 8.280 nan 0.000 0.514 134 E N 1.706 121.863 120.200 -0.071 0.000 2.107 134 E HA -0.092 4.258 4.350 0.000 0.000 0.191 134 E C 0.419 176.720 176.600 -0.497 0.000 0.982 134 E CA 1.273 57.383 56.400 -0.482 0.000 0.809 134 E CB 0.463 29.886 29.700 -0.462 0.000 0.756 134 E HN 0.728 nan 8.360 nan 0.000 0.459 135 T N -3.218 111.224 114.554 -0.187 0.000 2.778 135 T HA 0.146 4.496 4.350 0.000 0.000 0.293 135 T C 0.212 174.940 174.700 0.046 0.000 1.144 135 T CA -0.568 61.483 62.100 -0.081 0.000 1.010 135 T CB 1.065 69.904 68.868 -0.048 0.000 1.325 135 T HN -0.236 nan 8.240 nan 0.000 0.515 136 D N 0.635 121.056 120.400 0.035 0.000 2.228 136 D HA -0.071 4.569 4.640 0.000 0.000 0.203 136 D C 1.173 177.558 176.300 0.140 0.000 0.988 136 D CA 1.231 55.279 54.000 0.080 0.000 0.864 136 D CB -0.072 40.741 40.800 0.021 0.000 0.928 136 D HN 0.494 nan 8.370 nan 0.000 0.469 137 N N 0.251 118.995 118.700 0.074 0.000 2.205 137 N HA 0.020 4.760 4.740 0.000 0.000 0.201 137 N C -0.588 174.934 175.510 0.020 0.000 1.128 137 N CA -0.018 53.061 53.050 0.049 0.000 0.867 137 N CB 0.573 39.076 38.487 0.027 0.000 0.996 137 N HN 0.044 nan 8.380 nan 0.000 0.503 138 N N 0.924 119.627 118.700 0.005 0.000 2.491 138 N HA 0.434 5.174 4.740 0.000 0.000 0.274 138 N C -0.886 174.578 175.510 -0.076 0.000 1.023 138 N CA -0.169 52.860 53.050 -0.034 0.000 0.902 138 N CB 1.873 40.332 38.487 -0.046 0.000 1.267 138 N HN -0.004 nan 8.380 nan 0.000 0.503 139 I N 0.971 121.467 120.570 -0.122 0.000 2.582 139 I HA 0.507 4.677 4.170 0.000 0.000 0.292 139 I C -0.563 175.468 176.117 -0.143 0.000 1.066 139 I CA -1.106 60.048 61.300 -0.243 0.000 1.053 139 I CB 2.426 40.175 38.000 -0.418 0.000 1.241 139 I HN -0.056 nan 8.210 nan 0.000 0.421 140 V N 5.966 125.811 119.914 -0.115 0.000 2.604 140 V HA 0.513 4.633 4.120 0.000 0.000 0.305 140 V C -0.393 175.681 176.094 -0.034 0.000 1.043 140 V CA -0.714 61.559 62.300 -0.044 0.000 0.888 140 V CB 2.477 34.306 31.823 0.011 0.000 0.995 140 V HN 0.410 nan 8.190 nan 0.000 0.429 141 V N 4.504 124.412 119.914 -0.011 0.000 2.487 141 V HA 0.482 4.602 4.120 0.000 0.000 0.298 141 V C -1.298 174.829 176.094 0.054 0.000 1.028 141 V CA -0.713 61.591 62.300 0.006 0.000 0.860 141 V CB 1.725 33.525 31.823 -0.038 0.000 0.991 141 V HN 0.770 nan 8.190 nan 0.000 0.427 142 Y N 4.038 124.278 120.300 -0.100 0.000 2.391 142 Y HA 0.537 5.087 4.550 -0.000 0.000 0.341 142 Y C 0.390 176.082 175.900 -0.348 0.000 0.965 142 Y CA -1.114 56.856 58.100 -0.216 0.000 1.067 142 Y CB 2.119 40.463 38.460 -0.193 0.000 1.199 142 Y HN 0.606 nan 8.280 nan 0.000 0.450 143 K N 3.858 123.583 120.400 -1.126 0.000 2.792 143 K HA 0.324 4.644 4.320 0.000 0.000 0.207 143 K C 0.809 176.410 176.600 -1.666 0.000 1.103 143 K CA 0.335 55.964 56.287 -1.098 0.000 1.048 143 K CB 0.689 32.811 32.500 -0.631 0.000 0.777 143 K HN 1.019 nan 8.250 nan 0.000 0.468 144 G N 1.238 108.218 108.800 -3.032 0.000 2.175 144 G HA2 -0.327 3.633 3.960 0.000 0.000 0.265 144 G HA3 -0.327 3.633 3.960 0.000 0.000 0.265 144 G C 0.014 174.405 174.900 -0.849 0.000 0.979 144 G CA 0.603 44.495 45.100 -2.013 0.000 0.663 144 G HN 0.435 nan 8.290 nan 0.000 0.533 145 E N 0.000 119.741 120.200 -0.766 0.000 2.725 145 E HA 0.000 4.350 4.350 0.000 0.000 0.291 145 E CA 0.000 56.212 56.400 -0.314 0.000 0.976 145 E CB 0.000 29.550 29.700 -0.251 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440