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 2aw7_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.433 175.510 -0.129 0.000 1.280 3 N CA 0.000 53.011 53.050 -0.064 0.000 0.885 3 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 4 Q N 0.571 120.285 119.800 -0.143 0.000 2.369 4 Q HA 0.036 4.376 4.340 0.000 0.000 0.295 4 Q C -0.302 175.725 176.000 0.045 0.000 1.075 4 Q CA 0.381 56.095 55.803 -0.149 0.000 0.941 4 Q CB 0.335 29.003 28.738 -0.117 0.000 1.260 4 Q HN 0.245 nan 8.270 nan 0.000 0.417 5 Y N 0.280 120.665 120.300 0.141 0.000 2.677 5 Y HA 0.421 4.971 4.550 0.000 0.000 0.428 5 Y C -0.074 176.086 175.900 0.433 0.000 1.390 5 Y CA -1.063 57.160 58.100 0.206 0.000 1.815 5 Y CB 0.151 38.684 38.460 0.123 0.000 1.738 5 Y HN 0.701 nan 8.280 nan 0.000 0.662 6 Y N -1.516 119.023 120.300 0.398 0.000 2.687 6 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 6 Y C -1.190 174.745 175.900 0.060 0.000 1.189 6 Y CA -1.117 57.157 58.100 0.291 0.000 1.097 6 Y CB 1.189 39.877 38.460 0.381 0.000 1.342 6 Y HN 0.648 nan 8.280 nan 0.000 0.461 7 G N 1.556 109.539 108.800 -1.362 0.000 2.682 7 G HA2 0.454 4.414 3.960 0.000 0.000 0.300 7 G HA3 0.454 4.414 3.960 0.000 0.000 0.300 7 G C 0.051 174.166 174.900 -1.308 0.000 1.391 7 G CA -0.251 44.159 45.100 -1.150 0.000 0.990 7 G HN 1.074 nan 8.290 nan 0.000 0.501 8 T N -0.252 113.849 114.554 -0.755 0.000 2.613 8 T HA 0.386 4.736 4.350 0.000 0.000 0.248 8 T C 1.539 176.140 174.700 -0.165 0.000 1.107 8 T CA 1.187 63.133 62.100 -0.256 0.000 1.238 8 T CB -0.850 67.993 68.868 -0.041 0.000 0.899 8 T HN 2.444 nan 8.240 nan 0.000 0.400 9 G N 1.683 110.430 108.800 -0.089 0.000 3.414 9 G HA2 -0.049 3.911 3.960 0.000 0.000 0.504 9 G HA3 -0.049 3.911 3.960 0.000 0.000 0.504 9 G C -0.560 174.426 174.900 0.143 0.000 0.936 9 G CA -0.381 44.774 45.100 0.092 0.000 0.748 9 G HN 0.820 nan 8.290 nan 0.000 0.408 10 R N 0.811 121.442 120.500 0.217 0.000 2.515 10 R HA 0.680 5.020 4.340 0.000 0.000 0.278 10 R C -0.509 175.766 176.300 -0.042 0.000 1.107 10 R CA -1.093 55.044 56.100 0.062 0.000 0.945 10 R CB 2.195 32.535 30.300 0.066 0.000 1.219 10 R HN 0.696 nan 8.270 nan 0.000 0.434 11 R N 1.803 122.285 120.500 -0.030 0.000 2.515 11 R HA 0.203 4.543 4.340 0.000 0.000 0.278 11 R C -1.266 175.021 176.300 -0.022 0.000 1.107 11 R CA -0.760 55.307 56.100 -0.053 0.000 0.945 11 R CB 0.770 31.036 30.300 -0.058 0.000 1.219 11 R HN 0.548 nan 8.270 nan 0.000 0.434 12 K N 3.767 124.152 120.400 -0.024 0.000 3.490 12 K HA -0.248 4.072 4.320 0.000 0.000 0.273 12 K C -0.484 176.115 176.600 -0.001 0.000 0.916 12 K CA 1.210 57.490 56.287 -0.011 0.000 0.718 12 K CB -1.703 30.791 32.500 -0.010 0.000 1.477 12 K HN 1.302 nan 8.250 nan 0.000 0.452 13 S N -2.677 113.024 115.700 0.001 0.000 3.635 13 S HA -0.205 4.265 4.470 0.000 0.000 0.328 13 S C -0.176 174.434 174.600 0.016 0.000 1.135 13 S CA 0.964 59.169 58.200 0.009 0.000 0.942 13 S CB -1.467 61.739 63.200 0.010 0.000 0.930 13 S HN 0.420 nan 8.310 nan 0.000 0.512 14 S N 1.451 117.161 115.700 0.016 0.000 2.433 14 S HA 0.746 5.216 4.470 0.000 0.000 0.310 14 S C 0.218 174.832 174.600 0.024 0.000 1.097 14 S CA -0.006 58.209 58.200 0.025 0.000 1.103 14 S CB 1.520 64.738 63.200 0.031 0.000 0.992 14 S HN 1.230 nan 8.310 nan 0.000 0.469 15 A N 3.238 126.071 122.820 0.022 0.000 2.316 15 A HA 0.717 5.037 4.320 0.000 0.000 0.311 15 A C 0.344 177.924 177.584 -0.006 0.000 1.339 15 A CA -0.549 51.499 52.037 0.018 0.000 0.960 15 A CB -0.116 18.897 19.000 0.021 0.000 1.152 15 A HN 0.894 nan 8.150 nan 0.000 0.547 16 A N 2.935 125.744 122.820 -0.019 0.000 2.294 16 A HA 0.893 5.213 4.320 0.000 0.000 0.330 16 A C 0.397 177.907 177.584 -0.122 0.000 1.133 16 A CA -0.727 51.261 52.037 -0.081 0.000 0.836 16 A CB 0.879 19.831 19.000 -0.079 0.000 1.190 16 A HN 0.817 nan 8.150 nan 0.000 0.492 17 R N 0.716 121.073 120.500 -0.239 0.000 3.130 17 R HA 0.407 4.747 4.340 0.000 0.000 0.261 17 R C -1.435 174.450 176.300 -0.692 0.000 1.683 17 R CA -0.102 55.793 56.100 -0.341 0.000 1.095 17 R CB 1.228 31.420 30.300 -0.179 0.000 1.421 17 R HN 0.824 nan 8.270 nan 0.000 0.454 18 V N -0.033 119.422 119.914 -0.764 0.000 2.994 18 V HA 0.784 4.904 4.120 0.000 0.000 0.318 18 V C -0.632 174.930 176.094 -0.887 0.000 1.085 18 V CA -0.793 61.057 62.300 -0.749 0.000 0.998 18 V CB 2.092 33.678 31.823 -0.395 0.000 1.063 18 V HN 0.451 nan 8.190 nan 0.000 0.447 19 F N 1.387 121.357 119.950 0.033 0.000 2.902 19 F HA 0.546 5.073 4.527 0.000 0.000 0.368 19 F C -0.077 175.749 175.800 0.044 0.000 1.202 19 F CA -0.526 57.533 58.000 0.097 0.000 1.109 19 F CB 1.266 40.359 39.000 0.155 0.000 1.418 19 F HN 0.297 nan 8.300 nan 0.000 0.527 20 I N 4.098 124.783 120.570 0.191 0.000 2.483 20 I HA 0.113 4.283 4.170 0.000 0.000 0.291 20 I C 0.016 176.089 176.117 -0.072 0.000 1.112 20 I CA 0.432 61.780 61.300 0.080 0.000 1.350 20 I CB 0.412 38.480 38.000 0.115 0.000 1.419 20 I HN 0.530 nan 8.210 nan 0.000 0.523 21 K N 9.653 129.975 120.400 -0.129 0.000 2.427 21 K HA 0.473 4.793 4.320 0.000 0.000 0.252 21 K C -2.664 173.819 176.600 -0.195 0.000 0.931 21 K CA -1.903 54.231 56.287 -0.255 0.000 0.793 21 K CB 2.468 34.864 32.500 -0.173 0.000 1.211 21 K HN 0.115 nan 8.250 nan 0.000 0.426 22 P HA 0.040 nan 4.420 nan 0.000 0.264 22 P C -0.498 176.745 177.300 -0.095 0.000 1.229 22 P CA 0.299 63.313 63.100 -0.143 0.000 0.780 22 P CB 1.265 32.889 31.700 -0.127 0.000 0.808 23 G N 3.890 112.649 108.800 -0.068 0.000 2.482 23 G HA2 0.059 4.019 3.960 0.000 0.000 0.184 23 G HA3 0.059 4.019 3.960 0.000 0.000 0.184 23 G C 0.629 175.509 174.900 -0.033 0.000 1.331 23 G CA 0.252 45.323 45.100 -0.049 0.000 0.668 23 G HN 0.559 nan 8.290 nan 0.000 0.631 24 N N -3.224 115.460 118.700 -0.026 0.000 2.050 24 N HA 0.266 5.006 4.740 0.000 0.000 0.293 24 N C 1.102 176.606 175.510 -0.011 0.000 1.155 24 N CA 1.290 54.331 53.050 -0.016 0.000 0.731 24 N CB 0.470 38.949 38.487 -0.013 0.000 1.741 24 N HN 1.154 nan 8.380 nan 0.000 0.662 25 G N 0.321 109.114 108.800 -0.013 0.000 2.738 25 G HA2 -0.201 3.759 3.960 0.000 0.000 0.195 25 G HA3 -0.201 3.759 3.960 0.000 0.000 0.195 25 G C -0.184 174.714 174.900 -0.005 0.000 1.001 25 G CA -0.012 45.084 45.100 -0.007 0.000 0.759 25 G HN 0.648 nan 8.290 nan 0.000 0.494 26 K N 0.270 120.668 120.400 -0.005 0.000 2.185 26 K HA 0.558 4.878 4.320 0.000 0.000 0.245 26 K C 0.140 176.740 176.600 -0.000 0.000 1.035 26 K CA 0.491 56.777 56.287 -0.001 0.000 0.847 26 K CB 1.115 33.615 32.500 -0.000 0.000 1.056 26 K HN 0.890 nan 8.250 nan 0.000 0.518 27 I N -0.728 119.842 120.570 -0.000 0.000 2.675 27 I HA 0.218 4.388 4.170 0.000 0.000 0.284 27 I C -1.795 174.311 176.117 -0.018 0.000 1.285 27 I CA -0.924 60.371 61.300 -0.008 0.000 1.079 27 I CB 1.589 39.575 38.000 -0.023 0.000 1.318 27 I HN 0.429 nan 8.210 nan 0.000 0.439 28 V N 7.666 127.586 119.914 0.010 0.000 2.732 28 V HA 0.605 4.725 4.120 0.000 0.000 0.310 28 V C -0.283 175.751 176.094 -0.100 0.000 1.053 28 V CA -0.674 61.632 62.300 0.010 0.000 0.957 28 V CB 2.131 34.042 31.823 0.148 0.000 1.018 28 V HN 0.659 nan 8.190 nan 0.000 0.452 29 I N 2.922 123.366 120.570 -0.210 0.000 2.560 29 I HA 0.426 4.596 4.170 0.000 0.000 0.283 29 I C -0.762 175.103 176.117 -0.420 0.000 1.115 29 I CA -0.395 60.645 61.300 -0.432 0.000 1.066 29 I CB 0.919 38.498 38.000 -0.702 0.000 1.221 29 I HN 0.857 nan 8.210 nan 0.000 0.450 30 N N 5.843 124.326 118.700 -0.362 0.000 2.629 30 N HA -0.257 4.483 4.740 0.000 0.000 0.278 30 N C 0.473 175.949 175.510 -0.056 0.000 1.102 30 N CA 1.238 54.167 53.050 -0.201 0.000 0.759 30 N CB -0.612 37.758 38.487 -0.196 0.000 0.911 30 N HN 0.805 nan 8.380 nan 0.000 0.553 31 Q N -2.623 117.205 119.800 0.046 0.000 2.905 31 Q HA -0.317 4.023 4.340 0.000 0.000 0.188 31 Q C -0.014 176.009 176.000 0.038 0.000 2.676 31 Q CA 2.272 58.117 55.803 0.069 0.000 0.553 31 Q CB -0.568 28.204 28.738 0.058 0.000 0.513 31 Q HN 0.751 nan 8.270 nan 0.000 0.638 32 R N 0.672 121.174 120.500 0.004 0.000 2.707 32 R HA 0.494 4.834 4.340 0.000 0.000 0.270 32 R C 0.191 176.470 176.300 -0.036 0.000 1.083 32 R CA 0.496 56.605 56.100 0.016 0.000 1.182 32 R CB 0.658 31.033 30.300 0.124 0.000 1.084 32 R HN 0.165 nan 8.270 nan 0.000 0.528 33 S N 0.523 116.214 115.700 -0.014 0.000 2.745 33 S HA 0.148 4.618 4.470 0.000 0.000 0.292 33 S C 1.075 175.639 174.600 -0.060 0.000 1.127 33 S CA -0.805 57.378 58.200 -0.028 0.000 1.007 33 S CB 0.802 64.002 63.200 -0.000 0.000 1.165 33 S HN 0.563 nan 8.310 nan 0.000 0.544 34 L N 1.692 122.889 121.223 -0.044 0.000 1.915 34 L HA -0.078 4.262 4.340 0.000 0.000 0.225 34 L C 1.828 178.691 176.870 -0.011 0.000 1.084 34 L CA 1.981 56.796 54.840 -0.041 0.000 0.788 34 L CB -1.079 40.978 42.059 -0.003 0.000 0.892 34 L HN 0.795 nan 8.230 nan 0.000 0.434 35 E N -0.890 119.329 120.200 0.033 0.000 2.510 35 E HA -0.189 4.161 4.350 0.000 0.000 0.202 35 E C 1.999 178.636 176.600 0.060 0.000 1.072 35 E CA 0.272 56.714 56.400 0.070 0.000 0.883 35 E CB -0.003 29.733 29.700 0.060 0.000 0.818 35 E HN 0.528 nan 8.360 nan 0.000 0.548 36 Q N -0.387 119.432 119.800 0.032 0.000 1.994 36 Q HA -0.155 4.186 4.340 0.000 0.000 0.198 36 Q C 1.794 177.821 176.000 0.044 0.000 0.976 36 Q CA 1.295 57.121 55.803 0.038 0.000 0.828 36 Q CB -0.510 28.250 28.738 0.036 0.000 0.894 36 Q HN 0.392 nan 8.270 nan 0.000 0.432 37 Y N -0.343 119.823 120.300 -0.223 0.000 2.165 37 Y HA -0.130 4.420 4.550 0.000 0.000 0.286 37 Y C 0.459 176.216 175.900 -0.240 0.000 1.155 37 Y CA 1.047 58.908 58.100 -0.398 0.000 1.164 37 Y CB 0.142 38.099 38.460 -0.839 0.000 0.978 37 Y HN -0.040 nan 8.280 nan 0.000 0.513 38 F N -0.338 119.691 119.950 0.131 0.000 2.434 38 F HA 0.374 4.901 4.527 0.000 0.000 0.367 38 F C 0.751 176.573 175.800 0.036 0.000 1.093 38 F CA -0.992 57.040 58.000 0.053 0.000 1.085 38 F CB 0.854 39.894 39.000 0.066 0.000 1.322 38 F HN -0.167 nan 8.300 nan 0.000 0.452 39 G N 2.881 111.791 108.800 0.184 0.000 2.821 39 G HA2 0.166 4.126 3.960 0.000 0.000 0.289 39 G HA3 0.166 4.126 3.960 0.000 0.000 0.289 39 G C 0.394 175.348 174.900 0.089 0.000 0.771 39 G CA -0.307 44.857 45.100 0.106 0.000 1.908 39 G HN 0.822 nan 8.290 nan 0.000 0.539 40 R N 0.905 121.463 120.500 0.096 0.000 2.877 40 R HA -0.176 4.164 4.340 0.000 0.000 0.275 40 R C -0.214 176.114 176.300 0.047 0.000 0.924 40 R CA 1.338 57.476 56.100 0.064 0.000 0.715 40 R CB -1.088 29.239 30.300 0.044 0.000 1.761 40 R HN 0.747 nan 8.270 nan 0.000 0.498 41 E N -0.620 119.606 120.200 0.042 0.000 2.417 41 E HA 0.270 4.620 4.350 0.000 0.000 0.200 41 E C 0.191 176.764 176.600 -0.045 0.000 0.791 41 E CA -0.494 55.902 56.400 -0.007 0.000 0.911 41 E CB 0.419 30.106 29.700 -0.023 0.000 1.936 41 E HN 0.180 nan 8.360 nan 0.000 0.395 42 T N 0.212 114.706 114.554 -0.100 0.000 3.010 42 T HA 0.070 4.420 4.350 0.000 0.000 0.252 42 T C 1.626 176.212 174.700 -0.191 0.000 1.047 42 T CA 0.885 62.917 62.100 -0.113 0.000 1.140 42 T CB -0.117 68.690 68.868 -0.101 0.000 0.885 42 T HN 0.452 nan 8.240 nan 0.000 0.464 43 A N 1.592 124.182 122.820 -0.383 0.000 2.186 43 A HA -0.080 4.240 4.320 0.000 0.000 0.219 43 A C 2.246 179.567 177.584 -0.437 0.000 1.159 43 A CA 1.155 52.778 52.037 -0.690 0.000 0.680 43 A CB -0.419 17.571 19.000 -1.683 0.000 0.787 43 A HN 0.362 nan 8.150 nan 0.000 0.467 44 R N -0.524 119.891 120.500 -0.142 0.000 2.052 44 R HA -0.060 4.280 4.340 0.000 0.000 0.226 44 R C 2.291 178.617 176.300 0.043 0.000 1.145 44 R CA 1.496 57.652 56.100 0.094 0.000 0.952 44 R CB -0.407 29.963 30.300 0.116 0.000 0.847 44 R HN 0.635 nan 8.270 nan 0.000 0.431 45 M N 0.719 120.321 119.600 0.004 0.000 2.426 45 M HA -0.114 4.366 4.480 0.000 0.000 0.261 45 M C 1.902 178.199 176.300 -0.005 0.000 1.068 45 M CA 1.391 56.693 55.300 0.004 0.000 1.066 45 M CB -1.135 31.465 32.600 -0.001 0.000 1.399 45 M HN -0.044 nan 8.290 nan 0.000 0.449 46 V N 1.556 121.457 119.914 -0.022 0.000 2.221 46 V HA -0.200 3.920 4.120 0.000 0.000 0.242 46 V C 2.908 178.982 176.094 -0.033 0.000 1.041 46 V CA 1.919 64.201 62.300 -0.031 0.000 0.995 46 V CB -1.584 30.209 31.823 -0.050 0.000 0.635 46 V HN 0.458 nan 8.190 nan 0.000 0.448 47 V N -0.607 119.314 119.914 0.013 0.000 2.546 47 V HA -0.234 3.886 4.120 0.000 0.000 0.254 47 V C 2.302 178.378 176.094 -0.029 0.000 1.076 47 V CA 2.401 64.704 62.300 0.003 0.000 1.087 47 V CB -1.077 30.793 31.823 0.078 0.000 0.674 47 V HN 0.470 nan 8.190 nan 0.000 0.470 48 R N -0.736 119.759 120.500 -0.008 0.000 2.310 48 R HA 0.098 4.438 4.340 0.000 0.000 0.202 48 R C 2.288 178.571 176.300 -0.029 0.000 0.933 48 R CA 0.491 56.585 56.100 -0.010 0.000 1.054 48 R CB -0.068 30.242 30.300 0.016 0.000 0.985 48 R HN 0.689 nan 8.270 nan 0.000 0.489 49 Q N 0.349 120.111 119.800 -0.063 0.000 2.016 49 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 49 Q C -0.974 174.936 176.000 -0.149 0.000 0.978 49 Q CA 1.458 57.218 55.803 -0.070 0.000 0.833 49 Q CB -0.453 28.234 28.738 -0.085 0.000 0.895 49 Q HN 0.320 nan 8.270 nan 0.000 0.427 50 P HA -0.180 nan 4.420 nan 0.000 0.216 50 P C 1.117 178.360 177.300 -0.094 0.000 1.150 50 P CA 1.301 64.202 63.100 -0.331 0.000 0.837 50 P CB -0.017 31.466 31.700 -0.361 0.000 0.786 51 L N -0.300 120.883 121.223 -0.066 0.000 2.056 51 L HA -0.060 4.280 4.340 0.000 0.000 0.207 51 L C 2.709 179.590 176.870 0.018 0.000 1.078 51 L CA 1.250 56.082 54.840 -0.013 0.000 0.749 51 L CB -1.331 40.720 42.059 -0.014 0.000 0.901 51 L HN -0.082 nan 8.230 nan 0.000 0.433 52 E N 0.347 120.557 120.200 0.018 0.000 2.393 52 E HA -0.168 4.182 4.350 0.000 0.000 0.201 52 E C 1.753 178.394 176.600 0.067 0.000 1.025 52 E CA 0.910 57.335 56.400 0.042 0.000 0.856 52 E CB 0.156 29.884 29.700 0.047 0.000 0.771 52 E HN 0.305 nan 8.360 nan 0.000 0.526 53 L N -0.703 120.570 121.223 0.084 0.000 2.638 53 L HA 0.046 4.386 4.340 0.000 0.000 0.232 53 L C 1.795 178.722 176.870 0.095 0.000 1.099 53 L CA 0.524 55.432 54.840 0.114 0.000 0.883 53 L CB 0.205 42.388 42.059 0.207 0.000 1.136 53 L HN -0.000 nan 8.230 nan 0.000 0.492 54 V N -4.507 115.456 119.914 0.081 0.000 3.477 54 V HA 0.332 4.452 4.120 0.000 0.000 0.297 54 V C -0.512 175.633 176.094 0.084 0.000 1.433 54 V CA -0.707 61.648 62.300 0.091 0.000 1.052 54 V CB 0.123 32.011 31.823 0.109 0.000 0.895 54 V HN 0.313 nan 8.190 nan 0.000 0.438 55 D N 1.070 121.507 120.400 0.062 0.000 10.050 55 D HA -0.125 4.515 4.640 0.000 0.000 0.307 55 D C -0.486 175.842 176.300 0.047 0.000 2.837 55 D CA 1.518 55.549 54.000 0.052 0.000 2.563 55 D CB -0.782 40.052 40.800 0.056 0.000 1.087 55 D HN 0.788 nan 8.370 nan 0.000 0.825 56 M N -2.191 117.428 119.600 0.031 0.000 2.778 56 M HA 0.597 5.077 4.480 0.000 0.000 0.525 56 M C 0.324 176.633 176.300 0.014 0.000 2.141 56 M CA -0.302 55.010 55.300 0.019 0.000 0.660 56 M CB 0.606 33.211 32.600 0.008 0.000 3.889 56 M HN 0.417 nan 8.290 nan 0.000 0.468 57 V N 0.108 120.026 119.914 0.007 0.000 2.251 57 V HA -0.261 3.859 4.120 0.000 0.000 0.115 57 V C 0.242 176.341 176.094 0.007 0.000 0.461 57 V CA 2.162 64.466 62.300 0.007 0.000 1.330 57 V CB -3.037 28.793 31.823 0.012 0.000 1.560 57 V HN 1.108 nan 8.190 nan 0.000 0.964 58 E N -3.048 117.157 120.200 0.007 0.000 2.820 58 E HA 0.214 4.564 4.350 0.000 0.000 0.136 58 E C 0.542 177.147 176.600 0.009 0.000 0.859 58 E CA -0.281 56.124 56.400 0.008 0.000 1.416 58 E CB 0.399 30.107 29.700 0.013 0.000 0.963 58 E HN 0.415 nan 8.360 nan 0.000 0.427 59 K N 0.507 120.909 120.400 0.002 0.000 3.654 59 K HA 0.380 4.700 4.320 0.000 0.000 0.263 59 K C 0.091 176.672 176.600 -0.032 0.000 1.476 59 K CA 0.166 56.453 56.287 -0.001 0.000 1.369 59 K CB 0.076 32.585 32.500 0.015 0.000 2.428 59 K HN 0.067 nan 8.250 nan 0.000 0.520 60 L N 1.342 122.532 121.223 -0.054 0.000 2.346 60 L HA 0.539 4.879 4.340 0.000 0.000 0.276 60 L C -0.204 176.630 176.870 -0.061 0.000 1.006 60 L CA -0.682 54.103 54.840 -0.091 0.000 0.817 60 L CB 1.300 43.250 42.059 -0.181 0.000 1.272 60 L HN 0.247 nan 8.230 nan 0.000 0.421 61 D N 3.640 124.010 120.400 -0.050 0.000 2.268 61 D HA 0.566 5.206 4.640 0.000 0.000 0.249 61 D C -1.304 174.998 176.300 0.004 0.000 1.008 61 D CA -0.412 53.577 54.000 -0.020 0.000 0.939 61 D CB 1.830 42.624 40.800 -0.010 0.000 1.170 61 D HN 0.600 nan 8.370 nan 0.000 0.468 62 L N 0.559 121.800 121.223 0.029 0.000 2.370 62 L HA 0.456 4.796 4.340 0.000 0.000 0.266 62 L C -1.193 175.765 176.870 0.146 0.000 1.002 62 L CA -1.118 53.768 54.840 0.077 0.000 0.818 62 L CB 0.595 42.654 42.059 0.001 0.000 1.325 62 L HN 0.464 nan 8.230 nan 0.000 0.418 63 Y N 3.190 123.551 120.300 0.102 0.000 2.717 63 Y HA 0.574 5.124 4.550 0.000 0.000 0.329 63 Y C -0.063 175.827 175.900 -0.016 0.000 1.017 63 Y CA -1.214 56.961 58.100 0.125 0.000 1.275 63 Y CB 0.278 38.935 38.460 0.329 0.000 1.109 63 Y HN 0.550 nan 8.280 nan 0.000 0.511 64 I N 4.866 125.222 120.570 -0.355 0.000 2.634 64 I HA 0.187 4.357 4.170 0.000 0.000 0.284 64 I C 0.197 175.923 176.117 -0.652 0.000 1.124 64 I CA 0.255 61.264 61.300 -0.485 0.000 1.417 64 I CB 0.790 38.562 38.000 -0.379 0.000 1.396 64 I HN 0.503 nan 8.210 nan 0.000 0.571 65 T N 5.160 119.399 114.554 -0.525 0.000 3.428 65 T HA 0.221 4.571 4.350 0.000 0.000 0.301 65 T C -0.541 174.017 174.700 -0.238 0.000 1.323 65 T CA -0.269 61.593 62.100 -0.396 0.000 1.647 65 T CB 0.567 69.245 68.868 -0.316 0.000 0.871 65 T HN 0.347 nan 8.240 nan 0.000 0.627 66 V N 2.737 122.517 119.914 -0.223 0.000 2.472 66 V HA 0.737 4.857 4.120 0.000 0.000 0.290 66 V C -0.934 175.137 176.094 -0.038 0.000 1.037 66 V CA -0.238 61.993 62.300 -0.115 0.000 0.908 66 V CB 1.301 33.066 31.823 -0.097 0.000 0.985 66 V HN 0.556 nan 8.190 nan 0.000 0.454 67 K N 4.205 124.605 120.400 -0.001 0.000 2.532 67 K HA 0.710 5.030 4.320 0.000 0.000 0.265 67 K C -0.267 176.354 176.600 0.035 0.000 0.948 67 K CA -0.329 55.976 56.287 0.030 0.000 0.842 67 K CB 2.054 34.566 32.500 0.020 0.000 1.392 67 K HN 1.353 nan 8.250 nan 0.000 0.436 68 G N 0.372 109.196 108.800 0.041 0.000 2.977 68 G HA2 0.221 4.181 3.960 0.000 0.000 0.686 68 G HA3 0.221 4.181 3.960 0.000 0.000 0.686 68 G C 0.157 175.080 174.900 0.038 0.000 1.088 68 G CA -0.073 45.047 45.100 0.034 0.000 0.845 68 G HN 1.149 nan 8.290 nan 0.000 0.565 69 G N 0.174 108.994 108.800 0.033 0.000 2.352 69 G HA2 0.623 4.583 3.960 0.000 0.000 0.324 69 G HA3 0.623 4.583 3.960 0.000 0.000 0.324 69 G C 0.561 175.482 174.900 0.035 0.000 1.249 69 G CA 0.663 45.783 45.100 0.032 0.000 1.053 69 G HN 2.644 nan 8.290 nan 0.000 0.492 70 G N -1.534 107.286 108.800 0.035 0.000 2.644 70 G HA2 0.698 4.659 3.960 0.000 0.000 0.307 70 G HA3 0.698 4.659 3.960 0.000 0.000 0.307 70 G C 1.292 176.221 174.900 0.048 0.000 1.250 70 G CA -0.097 45.020 45.100 0.029 0.000 0.996 70 G HN 0.981 nan 8.290 nan 0.000 0.489 71 I N 0.570 121.160 120.570 0.033 0.000 2.065 71 I HA -0.308 3.862 4.170 0.000 0.000 0.236 71 I C 3.095 179.229 176.117 0.029 0.000 1.028 71 I CA 2.384 63.713 61.300 0.048 0.000 1.299 71 I CB -0.560 37.436 38.000 -0.007 0.000 1.015 71 I HN 0.540 nan 8.210 nan 0.000 0.396 72 S N 0.958 116.642 115.700 -0.028 0.000 2.419 72 S HA -0.118 4.353 4.470 0.000 0.000 0.235 72 S C 2.062 176.658 174.600 -0.006 0.000 1.019 72 S CA 1.044 59.214 58.200 -0.050 0.000 0.982 72 S CB -1.331 61.839 63.200 -0.050 0.000 0.789 72 S HN 0.598 nan 8.310 nan 0.000 0.490 73 G N 1.111 109.923 108.800 0.020 0.000 2.448 73 G HA2 -0.079 3.881 3.960 0.000 0.000 0.218 73 G HA3 -0.079 3.881 3.960 0.000 0.000 0.218 73 G C 1.592 176.531 174.900 0.065 0.000 1.135 73 G CA 0.364 45.482 45.100 0.030 0.000 0.784 73 G HN 0.440 nan 8.290 nan 0.000 0.543 74 Q N 0.914 120.789 119.800 0.124 0.000 1.990 74 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 74 Q C 3.037 179.156 176.000 0.197 0.000 0.980 74 Q CA 1.413 57.340 55.803 0.207 0.000 0.832 74 Q CB -1.071 27.913 28.738 0.409 0.000 0.897 74 Q HN 0.368 nan 8.270 nan 0.000 0.427 75 A N 1.509 124.459 122.820 0.217 0.000 1.859 75 A HA -0.188 4.132 4.320 0.000 0.000 0.218 75 A C 2.430 180.051 177.584 0.061 0.000 1.209 75 A CA 2.427 54.549 52.037 0.142 0.000 0.639 75 A CB -1.562 17.410 19.000 -0.046 0.000 0.835 75 A HN 0.492 nan 8.150 nan 0.000 0.450 76 G N -0.925 107.890 108.800 0.025 0.000 2.469 76 G HA2 -0.062 3.898 3.960 0.000 0.000 0.220 76 G HA3 -0.062 3.898 3.960 0.000 0.000 0.220 76 G C 1.703 176.621 174.900 0.030 0.000 1.136 76 G CA 1.814 46.921 45.100 0.013 0.000 0.759 76 G HN 0.935 nan 8.290 nan 0.000 0.562 77 A N 0.625 123.468 122.820 0.039 0.000 1.873 77 A HA 0.117 4.437 4.320 0.000 0.000 0.215 77 A C 2.407 180.018 177.584 0.044 0.000 1.186 77 A CA 1.274 53.340 52.037 0.048 0.000 0.616 77 A CB -0.317 18.705 19.000 0.037 0.000 0.823 77 A HN 0.359 nan 8.150 nan 0.000 0.442 78 I N -1.072 119.509 120.570 0.020 0.000 2.179 78 I HA -0.214 3.956 4.170 0.000 0.000 0.242 78 I C 2.664 178.752 176.117 -0.049 0.000 1.088 78 I CA 1.162 62.441 61.300 -0.036 0.000 1.357 78 I CB -0.314 37.677 38.000 -0.016 0.000 1.051 78 I HN 0.203 nan 8.210 nan 0.000 0.409 79 R N 0.202 120.690 120.500 -0.020 0.000 2.159 79 R HA -0.240 4.100 4.340 0.000 0.000 0.237 79 R C 2.192 178.456 176.300 -0.060 0.000 1.131 79 R CA 1.700 57.756 56.100 -0.073 0.000 0.982 79 R CB -0.647 29.610 30.300 -0.072 0.000 0.868 79 R HN 0.459 nan 8.270 nan 0.000 0.453 80 H N -1.134 117.874 119.070 -0.103 0.000 2.343 80 H HA 0.071 4.627 4.556 0.000 0.000 0.303 80 H C 1.813 177.069 175.328 -0.120 0.000 1.068 80 H CA 1.889 57.885 56.048 -0.086 0.000 1.359 80 H CB -0.490 29.241 29.762 -0.052 0.000 1.402 80 H HN 0.264 nan 8.280 nan 0.000 0.515 81 G N 0.796 109.487 108.800 -0.180 0.000 2.440 81 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 81 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 81 G C 1.778 176.488 174.900 -0.318 0.000 1.154 81 G CA 1.087 45.995 45.100 -0.321 0.000 0.767 81 G HN 0.446 nan 8.290 nan 0.000 0.552 82 I N 0.518 120.950 120.570 -0.230 0.000 2.068 82 I HA -0.269 3.901 4.170 0.000 0.000 0.238 82 I C 2.980 178.996 176.117 -0.169 0.000 1.046 82 I CA 1.960 63.149 61.300 -0.185 0.000 1.306 82 I CB -0.727 37.178 38.000 -0.158 0.000 1.023 82 I HN 0.257 nan 8.210 nan 0.000 0.399 83 T N 0.526 114.975 114.554 -0.175 0.000 2.929 83 T HA -0.145 4.205 4.350 0.000 0.000 0.271 83 T C 1.783 176.396 174.700 -0.146 0.000 1.085 83 T CA 1.072 63.100 62.100 -0.120 0.000 1.125 83 T CB -0.203 68.622 68.868 -0.072 0.000 0.874 83 T HN 0.117 nan 8.240 nan 0.000 0.494 84 R N 0.270 120.618 120.500 -0.253 0.000 2.328 84 R HA 0.318 4.658 4.340 0.000 0.000 0.200 84 R C 1.590 177.763 176.300 -0.213 0.000 0.983 84 R CA 0.657 56.596 56.100 -0.268 0.000 1.062 84 R CB -0.431 29.626 30.300 -0.404 0.000 0.956 84 R HN 0.572 nan 8.270 nan 0.000 0.479 85 A N -0.442 122.282 122.820 -0.159 0.000 1.971 85 A HA 0.149 4.469 4.320 0.000 0.000 0.200 85 A C 1.820 179.371 177.584 -0.054 0.000 1.658 85 A CA -0.267 51.714 52.037 -0.094 0.000 0.962 85 A CB -0.225 18.740 19.000 -0.058 0.000 1.053 85 A HN 0.174 nan 8.150 nan 0.000 0.533 86 L N 0.896 122.119 121.223 -0.000 0.000 2.270 86 L HA -0.258 4.082 4.340 0.000 0.000 0.217 86 L C 2.744 179.635 176.870 0.035 0.000 1.107 86 L CA 1.429 56.322 54.840 0.089 0.000 0.772 86 L CB -0.435 41.684 42.059 0.100 0.000 0.902 86 L HN 0.598 nan 8.230 nan 0.000 0.439 87 M N 0.953 120.540 119.600 -0.022 0.000 2.089 87 M HA -0.274 4.206 4.480 0.000 0.000 0.257 87 M C 1.955 178.221 176.300 -0.056 0.000 1.071 87 M CA 2.746 58.026 55.300 -0.033 0.000 1.096 87 M CB -0.388 32.187 32.600 -0.043 0.000 1.330 87 M HN 0.417 nan 8.290 nan 0.000 0.403 88 E N -1.095 119.040 120.200 -0.108 0.000 2.140 88 E HA -0.151 4.199 4.350 0.000 0.000 0.191 88 E C 1.865 178.362 176.600 -0.172 0.000 0.973 88 E CA 0.968 57.277 56.400 -0.151 0.000 0.829 88 E CB -1.560 28.018 29.700 -0.203 0.000 0.781 88 E HN 0.592 nan 8.360 nan 0.000 0.466 89 Y N 1.921 121.998 120.300 -0.372 0.000 2.384 89 Y HA -0.089 4.461 4.550 0.000 0.000 0.289 89 Y C -0.412 175.455 175.900 -0.054 0.000 1.152 89 Y CA 1.474 59.444 58.100 -0.217 0.000 1.258 89 Y CB 0.276 38.715 38.460 -0.034 0.000 0.979 89 Y HN 0.039 nan 8.280 nan 0.000 0.549 90 D N -1.294 119.012 120.400 -0.157 0.000 2.087 90 D HA 0.062 4.702 4.640 0.000 0.000 0.161 90 D C 0.069 176.319 176.300 -0.083 0.000 1.196 90 D CA -0.096 53.791 54.000 -0.189 0.000 0.916 90 D CB 0.313 40.939 40.800 -0.291 0.000 2.216 90 D HN -0.005 nan 8.370 nan 0.000 0.512 91 E N 0.449 120.608 120.200 -0.068 0.000 2.153 91 E HA -0.052 4.298 4.350 0.000 0.000 0.194 91 E C 1.710 178.294 176.600 -0.026 0.000 0.988 91 E CA 1.019 57.396 56.400 -0.039 0.000 0.811 91 E CB 0.082 29.762 29.700 -0.034 0.000 0.746 91 E HN 0.357 nan 8.360 nan 0.000 0.466 92 S N 0.572 116.251 115.700 -0.035 0.000 2.400 92 S HA -0.124 4.346 4.470 0.000 0.000 0.232 92 S C 1.836 176.432 174.600 -0.006 0.000 1.025 92 S CA 0.774 58.961 58.200 -0.022 0.000 0.993 92 S CB -0.291 62.891 63.200 -0.030 0.000 0.808 92 S HN 0.221 nan 8.310 nan 0.000 0.478 93 L N 0.885 122.107 121.223 -0.001 0.000 2.042 93 L HA -0.162 4.178 4.340 0.000 0.000 0.210 93 L C 2.749 179.645 176.870 0.044 0.000 1.076 93 L CA 1.054 55.912 54.840 0.030 0.000 0.749 93 L CB -0.631 41.457 42.059 0.048 0.000 0.893 93 L HN 0.163 nan 8.230 nan 0.000 0.432 94 R N 0.059 120.578 120.500 0.031 0.000 2.113 94 R HA -0.198 4.142 4.340 0.000 0.000 0.244 94 R C 2.572 178.887 176.300 0.025 0.000 1.142 94 R CA 1.721 57.842 56.100 0.035 0.000 0.953 94 R CB -1.329 28.982 30.300 0.019 0.000 0.860 94 R HN 0.395 nan 8.270 nan 0.000 0.438 95 S N 0.593 116.300 115.700 0.011 0.000 2.389 95 S HA -0.205 4.265 4.470 0.000 0.000 0.231 95 S C 1.650 176.245 174.600 -0.008 0.000 1.052 95 S CA 1.656 59.856 58.200 -0.000 0.000 1.053 95 S CB 0.047 63.245 63.200 -0.003 0.000 0.886 95 S HN 0.259 nan 8.310 nan 0.000 0.456 96 E N 0.942 121.144 120.200 0.005 0.000 2.060 96 E HA 0.114 4.464 4.350 0.000 0.000 0.189 96 E C 2.251 178.831 176.600 -0.033 0.000 0.974 96 E CA 0.845 57.238 56.400 -0.012 0.000 0.808 96 E CB -0.736 28.977 29.700 0.022 0.000 0.768 96 E HN 0.571 nan 8.360 nan 0.000 0.453 97 L N 0.568 121.835 121.223 0.073 0.000 2.013 97 L HA -0.193 4.147 4.340 0.000 0.000 0.212 97 L C 2.515 179.403 176.870 0.030 0.000 1.073 97 L CA 1.562 56.520 54.840 0.197 0.000 0.753 97 L CB -0.590 41.628 42.059 0.264 0.000 0.890 97 L HN 0.029 nan 8.230 nan 0.000 0.432 98 R N 0.055 120.567 120.500 0.020 0.000 2.189 98 R HA -0.126 4.214 4.340 0.000 0.000 0.223 98 R C 2.133 178.395 176.300 -0.064 0.000 1.092 98 R CA 0.849 56.948 56.100 -0.002 0.000 0.989 98 R CB -0.170 30.136 30.300 0.009 0.000 0.876 98 R HN 0.320 nan 8.270 nan 0.000 0.457 99 K N 0.202 120.539 120.400 -0.105 0.000 2.367 99 K HA 0.139 4.459 4.320 0.000 0.000 0.194 99 K C 0.707 177.177 176.600 -0.217 0.000 1.027 99 K CA 0.251 56.463 56.287 -0.124 0.000 1.075 99 K CB 0.619 33.067 32.500 -0.087 0.000 0.845 99 K HN 0.082 nan 8.250 nan 0.000 0.529 100 A N 0.429 123.006 122.820 -0.405 0.000 2.545 100 A HA 0.329 4.649 4.320 0.000 0.000 0.277 100 A C 0.575 177.684 177.584 -0.793 0.000 1.301 100 A CA 0.197 51.835 52.037 -0.665 0.000 0.935 100 A CB 0.049 18.445 19.000 -1.007 0.000 1.093 100 A HN 0.285 nan 8.150 nan 0.000 0.519 101 G N -0.756 107.807 108.800 -0.395 0.000 2.351 101 G HA2 -0.277 3.683 3.960 0.000 0.000 0.297 101 G HA3 -0.277 3.683 3.960 0.000 0.000 0.297 101 G C 0.244 175.190 174.900 0.075 0.000 1.054 101 G CA 0.646 45.658 45.100 -0.148 0.000 1.123 101 G HN 0.547 nan 8.290 nan 0.000 0.512 102 F N -1.226 118.746 119.950 0.037 0.000 2.495 102 F HA 0.048 4.575 4.527 0.000 0.000 0.272 102 F C 2.560 178.428 175.800 0.113 0.000 0.919 102 F CA 0.317 58.354 58.000 0.061 0.000 1.178 102 F CB -0.245 38.779 39.000 0.040 0.000 1.030 102 F HN 0.247 nan 8.300 nan 0.000 0.777 103 V N -0.837 119.248 119.914 0.285 0.000 2.255 103 V HA -0.148 3.972 4.120 0.000 0.000 0.247 103 V C 1.020 177.266 176.094 0.252 0.000 1.051 103 V CA 1.216 63.648 62.300 0.220 0.000 1.018 103 V CB -1.773 30.125 31.823 0.124 0.000 0.641 103 V HN 0.211 nan 8.190 nan 0.000 0.445 104 T N 2.397 117.038 114.554 0.145 0.000 2.898 104 T HA 0.081 4.431 4.350 0.000 0.000 0.331 104 T C 0.245 174.961 174.700 0.027 0.000 1.085 104 T CA 0.435 62.584 62.100 0.081 0.000 1.129 104 T CB 0.096 68.988 68.868 0.040 0.000 1.054 104 T HN 0.490 nan 8.240 nan 0.000 0.540 105 R N 1.764 122.240 120.500 -0.039 0.000 2.360 105 R HA 0.133 4.473 4.340 0.000 0.000 0.318 105 R C -1.082 175.156 176.300 -0.103 0.000 0.950 105 R CA -0.674 55.322 56.100 -0.172 0.000 0.837 105 R CB 0.876 31.085 30.300 -0.151 0.000 1.165 105 R HN 0.578 nan 8.270 nan 0.000 0.458 106 D N 4.313 124.646 120.400 -0.111 0.000 2.540 106 D HA 0.035 4.675 4.640 0.000 0.000 0.237 106 D C 1.119 177.386 176.300 -0.056 0.000 1.181 106 D CA 0.220 54.182 54.000 -0.063 0.000 1.119 106 D CB 0.684 41.452 40.800 -0.053 0.000 1.119 106 D HN 0.576 nan 8.370 nan 0.000 0.498 107 A N 3.502 126.297 122.820 -0.042 0.000 1.986 107 A HA -0.223 4.097 4.320 0.000 0.000 0.220 107 A C 1.196 178.766 177.584 -0.022 0.000 1.171 107 A CA 0.641 52.660 52.037 -0.030 0.000 0.640 107 A CB -0.392 18.598 19.000 -0.018 0.000 0.811 107 A HN 0.616 nan 8.150 nan 0.000 0.451 108 R N 0.090 120.578 120.500 -0.020 0.000 2.486 108 R HA 0.110 4.450 4.340 0.000 0.000 0.304 108 R C -0.007 176.284 176.300 -0.015 0.000 0.913 108 R CA 0.601 56.692 56.100 -0.015 0.000 1.124 108 R CB 0.032 30.323 30.300 -0.014 0.000 0.891 108 R HN 0.476 nan 8.270 nan 0.000 0.410 109 Q N 2.819 122.613 119.800 -0.011 0.000 2.511 109 Q HA 0.187 4.527 4.340 0.000 0.000 0.289 109 Q C -0.992 175.005 176.000 -0.006 0.000 1.021 109 Q CA -0.992 54.806 55.803 -0.009 0.000 0.785 109 Q CB 2.444 31.177 28.738 -0.008 0.000 1.472 109 Q HN 0.499 nan 8.270 nan 0.000 0.411 110 V N 2.764 122.675 119.914 -0.004 0.000 2.678 110 V HA -0.147 3.973 4.120 0.000 0.000 0.304 110 V C 0.536 176.629 176.094 -0.002 0.000 1.086 110 V CA 0.982 63.280 62.300 -0.003 0.000 1.246 110 V CB 0.104 31.926 31.823 -0.002 0.000 0.861 110 V HN 0.618 nan 8.190 nan 0.000 0.491 111 E N 4.762 124.961 120.200 -0.001 0.000 2.283 111 E HA 0.393 4.743 4.350 0.000 0.000 0.267 111 E C 0.270 176.870 176.600 -0.000 0.000 1.045 111 E CA -0.858 55.541 56.400 -0.001 0.000 0.884 111 E CB 0.788 30.488 29.700 -0.001 0.000 1.106 111 E HN 0.655 nan 8.360 nan 0.000 0.408 112 R N 2.083 122.583 120.500 0.000 0.000 2.522 112 R HA 0.098 4.438 4.340 0.000 0.000 0.284 112 R C 0.045 176.345 176.300 0.000 0.000 1.032 112 R CA -0.260 55.840 56.100 0.000 0.000 1.049 112 R CB 0.262 30.562 30.300 0.000 0.000 0.956 112 R HN 0.268 nan 8.270 nan 0.000 0.422 113 K N 3.767 124.167 120.400 0.000 0.000 2.307 113 K HA -0.008 4.312 4.320 0.000 0.000 0.285 113 K C -0.689 175.911 176.600 -0.001 0.000 1.073 113 K CA -0.131 56.156 56.287 0.000 0.000 0.996 113 K CB 0.353 32.853 32.500 0.000 0.000 0.994 113 K HN 0.429 nan 8.250 nan 0.000 0.452 114 K N 1.510 121.909 120.400 -0.001 0.000 2.286 114 K HA 0.010 4.330 4.320 0.000 0.000 0.256 114 K C 0.188 176.786 176.600 -0.003 0.000 0.999 114 K CA -0.299 55.986 56.287 -0.002 0.000 0.908 114 K CB 0.630 33.129 32.500 -0.002 0.000 0.981 114 K HN 0.346 nan 8.250 nan 0.000 0.500 115 V N 0.788 120.699 119.914 -0.005 0.000 3.214 115 V HA 0.384 4.504 4.120 0.000 0.000 0.306 115 V C 1.068 177.156 176.094 -0.010 0.000 1.078 115 V CA 0.848 63.144 62.300 -0.007 0.000 1.077 115 V CB 0.856 32.675 31.823 -0.008 0.000 1.121 115 V HN 0.935 nan 8.190 nan 0.000 0.468 116 G N 2.852 111.644 108.800 -0.012 0.000 2.258 116 G HA2 -0.228 3.732 3.960 0.000 0.000 0.274 116 G HA3 -0.228 3.732 3.960 0.000 0.000 0.274 116 G C -0.327 174.565 174.900 -0.014 0.000 1.021 116 G CA 1.161 46.250 45.100 -0.017 0.000 0.798 116 G HN 0.743 nan 8.290 nan 0.000 0.507 117 L N -3.839 117.380 121.223 -0.007 0.000 2.461 117 L HA 0.681 5.021 4.340 0.000 0.000 0.242 117 L C 1.317 178.188 176.870 0.002 0.000 1.143 117 L CA -1.307 53.532 54.840 -0.001 0.000 0.984 117 L CB 0.981 43.040 42.059 0.001 0.000 1.573 117 L HN -0.047 nan 8.230 nan 0.000 0.404 118 R N -0.804 119.699 120.500 0.005 0.000 2.444 118 R HA 0.256 4.596 4.340 0.000 0.000 0.201 118 R C 0.238 176.541 176.300 0.004 0.000 0.861 118 R CA 0.074 56.177 56.100 0.005 0.000 1.034 118 R CB 0.768 31.073 30.300 0.008 0.000 1.347 118 R HN 0.346 nan 8.270 nan 0.000 0.659 119 K N 0.615 121.018 120.400 0.005 0.000 3.084 119 K HA 0.295 4.615 4.320 0.000 0.000 0.210 119 K C -0.395 176.206 176.600 0.003 0.000 1.137 119 K CA 0.315 56.605 56.287 0.004 0.000 1.010 119 K CB 1.731 34.234 32.500 0.004 0.000 0.806 119 K HN 0.226 nan 8.250 nan 0.000 0.460 120 A N 0.985 123.806 122.820 0.003 0.000 2.799 120 A HA -0.272 4.048 4.320 0.000 0.000 0.274 120 A C 1.217 178.803 177.584 0.003 0.000 1.393 120 A CA 1.825 53.863 52.037 0.002 0.000 0.909 120 A CB -0.679 18.322 19.000 0.001 0.000 1.012 120 A HN 0.535 nan 8.150 nan 0.000 0.653 121 R N -2.669 117.834 120.500 0.005 0.000 2.517 121 R HA 0.054 4.394 4.340 0.000 0.000 0.076 121 R C 0.485 176.791 176.300 0.011 0.000 0.836 121 R CA 0.292 56.397 56.100 0.007 0.000 2.702 121 R CB -0.107 30.197 30.300 0.006 0.000 1.407 121 R HN 0.473 nan 8.270 nan 0.000 0.512 122 R N 2.876 123.382 120.500 0.011 0.000 2.345 122 R HA 0.112 4.452 4.340 0.000 0.000 0.331 122 R C -0.437 175.875 176.300 0.020 0.000 1.067 122 R CA 0.008 56.117 56.100 0.016 0.000 0.962 122 R CB 0.179 30.487 30.300 0.013 0.000 0.987 122 R HN -0.119 nan 8.270 nan 0.000 0.451 123 R N 5.961 126.478 120.500 0.029 0.000 2.357 123 R HA 0.302 4.642 4.340 0.000 0.000 0.296 123 R C -1.978 174.353 176.300 0.053 0.000 1.052 123 R CA -1.515 54.607 56.100 0.037 0.000 0.988 123 R CB 0.578 30.908 30.300 0.050 0.000 1.025 123 R HN 0.435 nan 8.270 nan 0.000 0.469 124 P HA -0.014 nan 4.420 nan 0.000 0.267 124 P C -1.040 176.335 177.300 0.125 0.000 1.205 124 P CA -0.065 63.071 63.100 0.061 0.000 0.765 124 P CB 0.694 32.414 31.700 0.034 0.000 0.828 125 Q N 3.712 123.584 119.800 0.121 0.000 2.584 125 Q HA 0.420 4.760 4.340 0.000 0.000 0.235 125 Q C -0.640 175.528 176.000 0.281 0.000 1.079 125 Q CA -0.130 55.769 55.803 0.160 0.000 0.977 125 Q CB 0.304 29.083 28.738 0.068 0.000 1.293 125 Q HN 0.521 nan 8.270 nan 0.000 0.553 126 F N -2.175 117.774 119.950 -0.001 0.000 2.767 126 F HA 0.436 4.963 4.527 0.000 0.000 0.317 126 F C -1.833 173.967 175.800 -0.001 0.000 1.119 126 F CA -0.158 57.842 58.000 -0.001 0.000 0.971 126 F CB 0.846 39.845 39.000 -0.001 0.000 1.251 126 F HN 0.747 nan 8.300 nan 0.000 0.450 127 S N 2.055 117.559 115.700 -0.326 0.000 2.777 127 S HA 0.365 4.835 4.470 0.000 0.000 0.140 127 S C -0.726 173.789 174.600 -0.142 0.000 1.233 127 S CA -0.698 57.256 58.200 -0.410 0.000 1.157 127 S CB 1.043 64.083 63.200 -0.267 0.000 1.600 127 S HN 0.877 nan 8.310 nan 0.000 0.432 128 K N 1.219 121.603 120.400 -0.026 0.000 2.517 128 K HA 0.350 4.670 4.320 0.000 0.000 0.210 128 K C 0.782 177.425 176.600 0.072 0.000 1.166 128 K CA -0.356 55.962 56.287 0.052 0.000 1.030 128 K CB 0.508 33.073 32.500 0.110 0.000 0.974 128 K HN 0.575 nan 8.250 nan 0.000 0.585 129 R N 0.000 120.553 120.500 0.088 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.163 56.100 0.104 0.000 0.921 129 R CB 0.000 30.384 30.300 0.140 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535