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 2c97_1_B DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.300 176.300 -0.001 0.000 2.045 14 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 15 A N 0.902 123.724 122.820 0.002 0.000 2.701 15 A HA 0.350 4.666 4.320 -0.007 0.000 0.297 15 A C 1.316 178.904 177.584 0.007 0.000 1.197 15 A CA 0.443 52.483 52.037 0.005 0.000 0.963 15 A CB -0.417 18.587 19.000 0.008 0.000 1.175 15 A HN 0.584 nan 8.150 nan 0.000 0.531 16 S N -1.387 114.316 115.700 0.004 0.000 2.500 16 S HA -0.037 4.429 4.470 -0.007 0.000 0.239 16 S C 1.549 176.153 174.600 0.007 0.000 0.989 16 S CA 1.277 59.481 58.200 0.006 0.000 0.951 16 S CB -0.203 62.999 63.200 0.003 0.000 0.759 16 S HN 0.680 nan 8.310 nan 0.000 0.523 17 G N 1.083 109.886 108.800 0.005 0.000 2.887 17 G HA2 0.297 4.253 3.960 -0.007 0.000 0.211 17 G HA3 0.297 4.253 3.960 -0.007 0.000 0.211 17 G C 0.421 175.328 174.900 0.012 0.000 1.152 17 G CA 0.328 45.431 45.100 0.005 0.000 0.769 17 G HN 0.639 nan 8.290 nan 0.000 0.541 18 V N -0.287 119.637 119.914 0.018 0.000 2.686 18 V HA 0.575 4.691 4.120 -0.007 0.000 0.295 18 V C -0.346 175.776 176.094 0.045 0.000 1.055 18 V CA -1.157 61.160 62.300 0.028 0.000 1.050 18 V CB 0.873 32.713 31.823 0.028 0.000 0.984 18 V HN 0.231 nan 8.190 nan 0.000 0.482 19 R N 4.885 125.423 120.500 0.064 0.000 2.204 19 R HA 0.586 4.922 4.340 -0.007 0.000 0.341 19 R C -0.797 175.632 176.300 0.215 0.000 1.035 19 R CA -0.528 55.645 56.100 0.122 0.000 0.887 19 R CB 1.164 31.496 30.300 0.052 0.000 1.114 19 R HN 0.743 nan 8.270 nan 0.000 0.473 20 L N 2.438 123.766 121.223 0.177 0.000 2.309 20 L HA 0.684 5.020 4.340 -0.007 0.000 0.282 20 L C -0.738 176.088 176.870 -0.074 0.000 1.036 20 L CA -0.337 54.542 54.840 0.064 0.000 0.806 20 L CB 1.638 43.712 42.059 0.025 0.000 1.220 20 L HN 0.724 nan 8.230 nan 0.000 0.429 21 A N 5.940 128.593 122.820 -0.277 0.000 2.374 21 A HA 0.862 5.178 4.320 -0.007 0.000 0.317 21 A C -1.057 176.409 177.584 -0.196 0.000 1.094 21 A CA -0.515 51.260 52.037 -0.437 0.000 0.765 21 A CB 0.968 19.461 19.000 -0.845 0.000 1.268 21 A HN 0.655 nan 8.150 nan 0.000 0.438 22 I N 1.620 122.106 120.570 -0.141 0.000 2.499 22 I HA 0.472 4.638 4.170 -0.007 0.000 0.288 22 I C -0.884 175.197 176.117 -0.061 0.000 1.048 22 I CA -0.930 60.325 61.300 -0.076 0.000 1.062 22 I CB 2.046 40.018 38.000 -0.045 0.000 1.238 22 I HN 0.396 nan 8.210 nan 0.000 0.426 23 V N 6.105 125.993 119.914 -0.043 0.000 2.444 23 V HA 0.879 4.995 4.120 -0.007 0.000 0.294 23 V C -0.542 175.549 176.094 -0.006 0.000 1.022 23 V CA -0.087 62.198 62.300 -0.024 0.000 0.850 23 V CB 1.504 33.313 31.823 -0.023 0.000 0.992 23 V HN 0.824 nan 8.190 nan 0.000 0.426 24 A N 5.158 127.982 122.820 0.006 0.000 2.343 24 A HA 0.864 5.180 4.320 -0.007 0.000 0.316 24 A C 0.133 177.740 177.584 0.038 0.000 1.104 24 A CA -0.046 52.004 52.037 0.022 0.000 0.768 24 A CB 1.668 20.681 19.000 0.022 0.000 1.213 24 A HN 1.392 nan 8.150 nan 0.000 0.456 25 S N 1.309 117.042 115.700 0.055 0.000 2.652 25 S HA 0.572 5.038 4.470 -0.007 0.000 0.267 25 S C 0.593 175.254 174.600 0.102 0.000 1.201 25 S CA 0.302 58.552 58.200 0.084 0.000 0.996 25 S CB 1.192 64.453 63.200 0.101 0.000 1.054 25 S HN 0.726 nan 8.310 nan 0.000 0.561 26 S N -1.751 114.028 115.700 0.132 0.000 2.679 26 S HA 0.196 4.662 4.470 -0.007 0.000 0.258 26 S C -0.271 174.403 174.600 0.123 0.000 1.068 26 S CA -0.573 57.688 58.200 0.103 0.000 1.115 26 S CB -0.062 63.167 63.200 0.048 0.000 1.078 26 S HN 0.721 nan 8.310 nan 0.000 0.603 27 W N 5.639 126.914 121.300 -0.041 0.000 2.505 27 W HA 0.069 4.727 4.660 -0.004 0.000 0.332 27 W C -0.143 176.292 176.519 -0.140 0.000 1.434 27 W CA 1.219 58.470 57.345 -0.157 0.000 1.320 27 W CB -0.726 28.643 29.460 -0.151 0.000 1.363 27 W HN 0.481 nan 8.180 nan 0.000 0.565 28 H N 2.634 121.874 119.070 0.283 0.000 2.982 28 H HA -0.152 4.400 4.556 -0.006 0.000 0.336 28 H C 1.400 176.795 175.328 0.111 0.000 1.302 28 H CA 0.712 56.874 56.048 0.191 0.000 1.204 28 H CB -1.718 28.175 29.762 0.217 0.000 1.502 28 H HN 0.653 nan 8.280 nan 0.000 0.446 29 G N 1.185 110.063 108.800 0.129 0.000 2.649 29 G HA2 -0.426 3.530 3.960 -0.007 0.000 0.220 29 G HA3 -0.426 3.530 3.960 -0.007 0.000 0.220 29 G C 1.621 176.571 174.900 0.083 0.000 1.189 29 G CA 1.720 46.870 45.100 0.084 0.000 0.777 29 G HN 0.573 nan 8.290 nan 0.000 0.602 30 K N 0.327 120.775 120.400 0.081 0.000 2.020 30 K HA -0.091 4.225 4.320 -0.007 0.000 0.212 30 K C 2.554 179.192 176.600 0.063 0.000 1.050 30 K CA 1.778 58.102 56.287 0.062 0.000 0.929 30 K CB -0.368 32.165 32.500 0.055 0.000 0.714 30 K HN 0.427 nan 8.250 nan 0.000 0.443 31 I N 0.808 121.427 120.570 0.082 0.000 2.286 31 I HA -0.334 3.832 4.170 -0.007 0.000 0.248 31 I C 2.528 178.685 176.117 0.067 0.000 1.115 31 I CA 0.886 62.225 61.300 0.066 0.000 1.392 31 I CB -0.377 37.659 38.000 0.060 0.000 1.065 31 I HN 0.368 nan 8.210 nan 0.000 0.418 32 C N 0.800 120.154 119.300 0.091 0.000 2.432 32 C HA -0.156 4.300 4.460 -0.007 0.000 0.277 32 C C 2.487 177.508 174.990 0.052 0.000 1.249 32 C CA 0.881 59.946 59.018 0.078 0.000 1.725 32 C CB -0.966 26.833 27.740 0.097 0.000 2.028 32 C HN 0.521 nan 8.230 nan 0.000 0.477 33 D N 0.994 121.422 120.400 0.048 0.000 2.149 33 D HA -0.091 4.545 4.640 -0.007 0.000 0.198 33 D C 2.244 178.561 176.300 0.027 0.000 0.990 33 D CA 1.674 55.694 54.000 0.033 0.000 0.839 33 D CB -0.509 40.309 40.800 0.030 0.000 0.948 33 D HN 0.522 nan 8.370 nan 0.000 0.460 34 A N 0.596 123.434 122.820 0.030 0.000 1.898 34 A HA -0.093 4.223 4.320 -0.007 0.000 0.216 34 A C 2.392 179.988 177.584 0.020 0.000 1.181 34 A CA 0.780 52.831 52.037 0.023 0.000 0.620 34 A CB -0.761 18.253 19.000 0.023 0.000 0.819 34 A HN 0.190 nan 8.150 nan 0.000 0.442 35 L N -1.002 120.235 121.223 0.024 0.000 2.042 35 L HA -0.200 4.136 4.340 -0.007 0.000 0.210 35 L C 2.562 179.441 176.870 0.015 0.000 1.076 35 L CA 1.278 56.130 54.840 0.020 0.000 0.749 35 L CB -0.565 41.508 42.059 0.024 0.000 0.893 35 L HN 0.464 nan 8.230 nan 0.000 0.432 36 L N 0.222 121.456 121.223 0.018 0.000 2.046 36 L HA -0.247 4.089 4.340 -0.007 0.000 0.208 36 L C 2.022 178.898 176.870 0.010 0.000 1.077 36 L CA 1.979 56.826 54.840 0.012 0.000 0.747 36 L CB -0.692 41.376 42.059 0.015 0.000 0.896 36 L HN 0.216 nan 8.230 nan 0.000 0.432 37 D N -0.875 119.532 120.400 0.012 0.000 2.104 37 D HA -0.168 4.468 4.640 -0.007 0.000 0.194 37 D C 2.177 178.481 176.300 0.008 0.000 0.994 37 D CA 1.588 55.594 54.000 0.010 0.000 0.830 37 D CB -0.524 40.283 40.800 0.011 0.000 0.959 37 D HN 0.424 nan 8.370 nan 0.000 0.452 38 G N 0.104 108.909 108.800 0.008 0.000 2.446 38 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.217 38 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.217 38 G C 1.729 176.632 174.900 0.005 0.000 1.168 38 G CA 1.513 46.617 45.100 0.006 0.000 0.771 38 G HN 0.453 nan 8.290 nan 0.000 0.551 39 A N 0.629 123.451 122.820 0.004 0.000 1.883 39 A HA -0.045 4.271 4.320 -0.007 0.000 0.217 39 A C 2.456 180.040 177.584 0.001 0.000 1.186 39 A CA 1.750 53.787 52.037 0.001 0.000 0.624 39 A CB -0.418 18.582 19.000 -0.001 0.000 0.822 39 A HN 0.361 nan 8.150 nan 0.000 0.444 40 R N -0.516 119.985 120.500 0.003 0.000 2.092 40 R HA -0.071 4.265 4.340 -0.007 0.000 0.231 40 R C 2.216 178.519 176.300 0.004 0.000 1.119 40 R CA 1.498 57.600 56.100 0.003 0.000 0.970 40 R CB -0.217 30.086 30.300 0.004 0.000 0.864 40 R HN 0.521 nan 8.270 nan 0.000 0.440 41 K N 0.103 120.505 120.400 0.005 0.000 2.025 41 K HA -0.077 4.239 4.320 -0.007 0.000 0.207 41 K C 2.071 178.674 176.600 0.004 0.000 1.049 41 K CA 1.244 57.534 56.287 0.005 0.000 0.933 41 K CB -0.111 32.391 32.500 0.005 0.000 0.714 41 K HN -0.038 nan 8.250 nan 0.000 0.438 42 V N 1.617 121.534 119.914 0.004 0.000 2.287 42 V HA -0.308 3.808 4.120 -0.007 0.000 0.248 42 V C 2.375 178.472 176.094 0.004 0.000 1.053 42 V CA 2.129 64.432 62.300 0.004 0.000 1.027 42 V CB -0.793 31.032 31.823 0.003 0.000 0.646 42 V HN 0.389 nan 8.190 nan 0.000 0.447 43 A N 0.002 122.825 122.820 0.004 0.000 1.883 43 A HA -0.192 4.124 4.320 -0.007 0.000 0.217 43 A C 2.420 180.008 177.584 0.007 0.000 1.186 43 A CA 2.474 54.515 52.037 0.006 0.000 0.624 43 A CB -0.894 18.109 19.000 0.006 0.000 0.822 43 A HN 0.608 nan 8.150 nan 0.000 0.444 44 A N -0.741 122.083 122.820 0.006 0.000 1.930 44 A HA 0.180 4.496 4.320 -0.007 0.000 0.217 44 A C 2.399 179.986 177.584 0.005 0.000 1.175 44 A CA 1.765 53.806 52.037 0.006 0.000 0.627 44 A CB -1.340 17.663 19.000 0.006 0.000 0.815 44 A HN 0.799 nan 8.150 nan 0.000 0.443 45 G N -1.365 107.438 108.800 0.005 0.000 2.448 45 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.219 45 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.219 45 G C 1.187 176.089 174.900 0.004 0.000 1.127 45 G CA 1.345 46.447 45.100 0.004 0.000 0.766 45 G HN 0.517 nan 8.290 nan 0.000 0.552 46 C N 0.301 119.604 119.300 0.004 0.000 2.693 46 C HA 0.559 5.015 4.460 -0.007 0.000 0.286 46 C C 2.007 177.001 174.990 0.005 0.000 1.277 46 C CA 0.011 59.032 59.018 0.004 0.000 1.705 46 C CB -0.822 26.921 27.740 0.005 0.000 1.879 46 C HN 0.782 nan 8.230 nan 0.000 0.607 47 G N 0.613 109.416 108.800 0.006 0.000 2.179 47 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.220 47 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.220 47 G C -0.050 174.855 174.900 0.009 0.000 0.990 47 G CA -0.371 44.732 45.100 0.006 0.000 0.646 47 G HN 0.478 nan 8.290 nan 0.000 0.517 48 L N 1.455 122.684 121.223 0.010 0.000 2.287 48 L HA 0.420 4.756 4.340 -0.007 0.000 0.280 48 L C 0.376 177.254 176.870 0.013 0.000 1.055 48 L CA -0.811 54.038 54.840 0.014 0.000 0.863 48 L CB 1.099 43.169 42.059 0.018 0.000 1.245 48 L HN -0.077 nan 8.230 nan 0.000 0.432 49 D N 0.471 120.879 120.400 0.013 0.000 2.305 49 D HA -0.038 4.598 4.640 -0.007 0.000 0.206 49 D C 0.403 176.711 176.300 0.014 0.000 0.974 49 D CA 1.101 55.108 54.000 0.012 0.000 0.871 49 D CB 0.567 41.373 40.800 0.010 0.000 0.947 49 D HN 0.387 nan 8.370 nan 0.000 0.516 50 D N 0.927 121.338 120.400 0.018 0.000 2.552 50 D HA 0.138 4.774 4.640 -0.007 0.000 0.285 50 D C -2.342 173.977 176.300 0.032 0.000 1.206 50 D CA -1.271 52.742 54.000 0.022 0.000 0.826 50 D CB 1.382 42.195 40.800 0.022 0.000 1.179 50 D HN -0.008 nan 8.370 nan 0.000 0.508 51 P HA 0.175 nan 4.420 nan 0.000 0.274 51 P C -0.187 177.128 177.300 0.026 0.000 1.256 51 P CA -0.257 62.861 63.100 0.029 0.000 0.795 51 P CB 0.703 32.405 31.700 0.003 0.000 1.038 52 T N 0.524 115.087 114.554 0.015 0.000 2.737 52 T HA 0.277 4.623 4.350 -0.007 0.000 0.296 52 T C 0.109 174.775 174.700 -0.057 0.000 0.922 52 T CA -0.196 61.902 62.100 -0.002 0.000 1.079 52 T CB 0.011 68.869 68.868 -0.017 0.000 0.892 52 T HN 0.102 nan 8.240 nan 0.000 0.514 53 V N 5.017 124.918 119.914 -0.022 0.000 2.417 53 V HA 0.536 4.652 4.120 -0.007 0.000 0.291 53 V C -0.150 175.936 176.094 -0.014 0.000 1.024 53 V CA -0.681 61.605 62.300 -0.024 0.000 0.861 53 V CB 1.805 33.622 31.823 -0.009 0.000 0.985 53 V HN 0.664 nan 8.190 nan 0.000 0.436 54 V N 5.322 125.225 119.914 -0.018 0.000 2.656 54 V HA 0.634 4.750 4.120 -0.007 0.000 0.307 54 V C -0.401 175.694 176.094 0.001 0.000 1.051 54 V CA -0.986 61.311 62.300 -0.005 0.000 0.893 54 V CB 2.312 34.131 31.823 -0.007 0.000 0.999 54 V HN 0.727 nan 8.190 nan 0.000 0.426 55 R N 2.690 123.195 120.500 0.009 0.000 2.407 55 R HA 0.738 5.074 4.340 -0.007 0.000 0.303 55 R C -0.465 175.848 176.300 0.022 0.000 0.981 55 R CA -0.432 55.678 56.100 0.017 0.000 0.905 55 R CB 1.675 31.985 30.300 0.017 0.000 1.099 55 R HN 0.707 nan 8.270 nan 0.000 0.459 56 V N 0.193 120.126 119.914 0.032 0.000 3.046 56 V HA 0.392 4.508 4.120 -0.007 0.000 0.316 56 V C 0.988 177.119 176.094 0.062 0.000 1.104 56 V CA -0.998 61.326 62.300 0.041 0.000 1.006 56 V CB 1.678 33.524 31.823 0.038 0.000 1.058 56 V HN 0.515 nan 8.190 nan 0.000 0.440 57 L N 2.171 123.439 121.223 0.074 0.000 1.961 57 L HA 0.513 4.849 4.340 -0.007 0.000 0.209 57 L C 1.059 178.050 176.870 0.202 0.000 1.075 57 L CA 2.481 57.384 54.840 0.106 0.000 0.749 57 L CB -0.911 41.205 42.059 0.096 0.000 0.890 57 L HN 1.092 nan 8.230 nan 0.000 0.433 58 G N -3.513 105.422 108.800 0.225 0.000 2.714 58 G HA2 0.495 4.451 3.960 -0.007 0.000 0.292 58 G HA3 0.495 4.451 3.960 -0.007 0.000 0.292 58 G C 0.392 175.348 174.900 0.093 0.000 1.308 58 G CA -0.089 45.163 45.100 0.253 0.000 0.964 58 G HN 0.449 nan 8.290 nan 0.000 0.484 59 A N -0.212 122.613 122.820 0.009 0.000 1.978 59 A HA -0.017 4.299 4.320 -0.007 0.000 0.220 59 A C 2.132 179.696 177.584 -0.033 0.000 1.170 59 A CA 1.161 53.178 52.037 -0.032 0.000 0.636 59 A CB -0.378 18.566 19.000 -0.094 0.000 0.810 59 A HN 0.494 nan 8.150 nan 0.000 0.448 60 I N -0.196 120.357 120.570 -0.029 0.000 2.614 60 I HA -0.159 4.007 4.170 -0.007 0.000 0.258 60 I C 1.787 177.908 176.117 0.006 0.000 1.189 60 I CA 1.346 62.636 61.300 -0.018 0.000 1.462 60 I CB -1.141 36.855 38.000 -0.006 0.000 1.092 60 I HN 0.329 nan 8.210 nan 0.000 0.442 61 E N 0.675 120.890 120.200 0.025 0.000 2.371 61 E HA -0.003 4.343 4.350 -0.007 0.000 0.194 61 E C 2.189 178.798 176.600 0.016 0.000 1.012 61 E CA 0.325 56.742 56.400 0.028 0.000 0.860 61 E CB -0.124 29.603 29.700 0.045 0.000 0.811 61 E HN 0.427 nan 8.360 nan 0.000 0.502 62 I N 1.165 121.740 120.570 0.008 0.000 2.163 62 I HA -0.218 3.948 4.170 -0.007 0.000 0.243 62 I C -0.773 175.341 176.117 -0.004 0.000 1.085 62 I CA 1.205 62.505 61.300 0.001 0.000 1.347 62 I CB -1.236 36.760 38.000 -0.007 0.000 1.044 62 I HN 0.118 nan 8.210 nan 0.000 0.408 63 P HA -0.133 nan 4.420 nan 0.000 0.216 63 P C 2.019 179.318 177.300 -0.001 0.000 1.153 63 P CA 1.047 64.143 63.100 -0.008 0.000 0.848 63 P CB 0.045 31.737 31.700 -0.012 0.000 0.787 64 V N -0.451 119.464 119.914 0.002 0.000 2.407 64 V HA -0.180 3.936 4.120 -0.007 0.000 0.248 64 V C 2.180 178.279 176.094 0.009 0.000 1.055 64 V CA 1.767 64.071 62.300 0.006 0.000 1.049 64 V CB -0.740 31.088 31.823 0.009 0.000 0.662 64 V HN -0.082 nan 8.190 nan 0.000 0.455 65 V N -0.100 119.819 119.914 0.008 0.000 2.407 65 V HA -0.084 4.031 4.120 -0.007 0.000 0.245 65 V C 2.687 178.784 176.094 0.005 0.000 1.041 65 V CA 1.643 63.948 62.300 0.008 0.000 1.040 65 V CB -0.832 30.995 31.823 0.008 0.000 0.671 65 V HN 0.591 nan 8.190 nan 0.000 0.455 66 A N -0.640 122.179 122.820 -0.001 0.000 1.940 66 A HA -0.329 3.987 4.320 -0.007 0.000 0.219 66 A C 2.229 179.817 177.584 0.007 0.000 1.176 66 A CA 2.219 54.253 52.037 -0.005 0.000 0.631 66 A CB -0.573 18.421 19.000 -0.010 0.000 0.814 66 A HN 0.605 nan 8.150 nan 0.000 0.446 67 Q N -0.757 119.048 119.800 0.009 0.000 2.096 67 Q HA -0.283 4.053 4.340 -0.007 0.000 0.204 67 Q C 2.039 178.054 176.000 0.024 0.000 0.982 67 Q CA 2.098 57.910 55.803 0.014 0.000 0.850 67 Q CB -0.149 28.596 28.738 0.011 0.000 0.901 67 Q HN 0.672 nan 8.270 nan 0.000 0.422 68 E N 0.260 120.475 120.200 0.026 0.000 2.072 68 E HA -0.135 4.211 4.350 -0.007 0.000 0.191 68 E C 1.907 178.545 176.600 0.062 0.000 0.985 68 E CA 1.097 57.519 56.400 0.036 0.000 0.801 68 E CB -0.237 29.482 29.700 0.031 0.000 0.750 68 E HN 0.454 nan 8.360 nan 0.000 0.452 69 L N -0.257 121.003 121.223 0.062 0.000 2.141 69 L HA -0.034 4.301 4.340 -0.007 0.000 0.209 69 L C 2.394 179.372 176.870 0.180 0.000 1.094 69 L CA 0.901 55.808 54.840 0.112 0.000 0.763 69 L CB -0.459 41.588 42.059 -0.020 0.000 0.908 69 L HN 0.184 nan 8.230 nan 0.000 0.437 70 A N 0.119 122.994 122.820 0.092 0.000 2.067 70 A HA -0.160 4.156 4.320 -0.007 0.000 0.219 70 A C 2.275 179.906 177.584 0.079 0.000 1.158 70 A CA 1.064 53.151 52.037 0.083 0.000 0.661 70 A CB -0.435 18.591 19.000 0.043 0.000 0.801 70 A HN 0.339 nan 8.150 nan 0.000 0.452 71 R N -0.820 119.721 120.500 0.068 0.000 2.328 71 R HA 0.011 4.347 4.340 -0.007 0.000 0.207 71 R C 1.102 177.413 176.300 0.018 0.000 1.056 71 R CA 1.155 57.278 56.100 0.038 0.000 1.016 71 R CB -0.195 30.122 30.300 0.029 0.000 0.872 71 R HN 0.675 nan 8.270 nan 0.000 0.471 72 N N -0.568 118.150 118.700 0.029 0.000 2.217 72 N HA 0.030 4.766 4.740 -0.007 0.000 0.239 72 N C -1.159 174.129 175.510 -0.370 0.000 1.330 72 N CA -0.067 52.908 53.050 -0.125 0.000 0.838 72 N CB 0.609 39.017 38.487 -0.131 0.000 1.287 72 N HN 0.098 nan 8.380 nan 0.000 0.498 73 H N -1.233 117.840 119.070 0.005 0.000 3.016 73 H HA 0.242 4.794 4.556 -0.006 0.000 0.362 73 H C -0.500 174.831 175.328 0.006 0.000 1.233 73 H CA -0.633 55.418 56.048 0.005 0.000 1.124 73 H CB 1.474 31.239 29.762 0.005 0.000 1.850 73 H HN -0.060 nan 8.280 nan 0.000 0.549 74 D N 0.356 120.836 120.400 0.134 0.000 2.333 74 D HA 0.273 4.909 4.640 -0.007 0.000 0.208 74 D C 0.028 176.368 176.300 0.067 0.000 0.984 74 D CA 0.713 54.758 54.000 0.075 0.000 0.873 74 D CB 0.656 41.488 40.800 0.053 0.000 0.935 74 D HN 0.487 nan 8.370 nan 0.000 0.521 75 A N 0.133 123.001 122.820 0.079 0.000 2.566 75 A HA 0.526 4.842 4.320 -0.007 0.000 0.297 75 A C -1.304 176.283 177.584 0.006 0.000 1.059 75 A CA -0.609 51.450 52.037 0.037 0.000 0.691 75 A CB 1.565 20.580 19.000 0.024 0.000 1.282 75 A HN -0.106 nan 8.150 nan 0.000 0.401 76 V N 1.869 121.776 119.914 -0.012 0.000 2.495 76 V HA 0.537 4.653 4.120 -0.007 0.000 0.298 76 V C -0.310 175.764 176.094 -0.034 0.000 1.031 76 V CA -0.668 61.605 62.300 -0.046 0.000 0.871 76 V CB 1.659 33.458 31.823 -0.040 0.000 0.988 76 V HN 0.710 nan 8.190 nan 0.000 0.432 77 V N 4.042 123.930 119.914 -0.043 0.000 2.370 77 V HA 0.676 4.792 4.120 -0.007 0.000 0.279 77 V C 0.546 176.624 176.094 -0.026 0.000 1.029 77 V CA -0.422 61.862 62.300 -0.028 0.000 0.870 77 V CB 1.523 33.332 31.823 -0.024 0.000 0.984 77 V HN 0.994 nan 8.190 nan 0.000 0.451 78 A N 7.187 129.995 122.820 -0.019 0.000 2.260 78 A HA 0.819 5.135 4.320 -0.007 0.000 0.308 78 A C -0.632 176.947 177.584 -0.009 0.000 1.254 78 A CA -0.356 51.672 52.037 -0.016 0.000 0.874 78 A CB 0.230 19.219 19.000 -0.017 0.000 1.153 78 A HN 0.805 nan 8.150 nan 0.000 0.527 79 L N 2.533 123.755 121.223 -0.001 0.000 2.365 79 L HA 0.875 5.211 4.340 -0.007 0.000 0.273 79 L C 0.504 177.387 176.870 0.021 0.000 1.000 79 L CA -0.440 54.406 54.840 0.009 0.000 0.819 79 L CB 2.363 44.430 42.059 0.013 0.000 1.284 79 L HN 0.926 nan 8.230 nan 0.000 0.418 80 G N 1.364 110.180 108.800 0.028 0.000 2.356 80 G HA2 0.531 4.487 3.960 -0.007 0.000 0.294 80 G HA3 0.531 4.487 3.960 -0.007 0.000 0.294 80 G C -2.109 172.823 174.900 0.053 0.000 1.423 80 G CA -0.468 44.661 45.100 0.048 0.000 0.806 80 G HN 0.278 nan 8.290 nan 0.000 0.527 81 V N 0.149 120.119 119.914 0.093 0.000 2.524 81 V HA 0.581 4.697 4.120 -0.007 0.000 0.297 81 V C -0.448 175.708 176.094 0.103 0.000 1.035 81 V CA -0.701 61.659 62.300 0.099 0.000 0.867 81 V CB 1.464 33.376 31.823 0.148 0.000 1.004 81 V HN 0.794 nan 8.190 nan 0.000 0.426 82 V N 6.115 126.054 119.914 0.041 0.000 2.378 82 V HA 0.568 4.684 4.120 -0.007 0.000 0.288 82 V C -0.254 175.993 176.094 0.256 0.000 1.016 82 V CA -0.396 61.928 62.300 0.041 0.000 0.840 82 V CB 1.670 33.391 31.823 -0.170 0.000 0.994 82 V HN 0.714 nan 8.190 nan 0.000 0.431 83 I N 4.097 124.803 120.570 0.227 0.000 2.404 83 I HA 0.497 4.663 4.170 -0.007 0.000 0.293 83 I C 0.525 176.715 176.117 0.122 0.000 0.992 83 I CA -0.671 60.703 61.300 0.122 0.000 1.149 83 I CB 1.673 39.624 38.000 -0.081 0.000 1.315 83 I HN 0.567 nan 8.210 nan 0.000 0.446 84 R N 3.671 123.997 120.500 -0.289 0.000 2.585 84 R HA 0.248 4.584 4.340 -0.007 0.000 0.275 84 R C 0.278 176.512 176.300 -0.110 0.000 1.018 84 R CA 0.362 56.193 56.100 -0.449 0.000 1.072 84 R CB 0.628 30.411 30.300 -0.862 0.000 0.953 84 R HN 0.913 nan 8.270 nan 0.000 0.419 85 G N 1.658 110.458 108.800 0.000 0.000 3.039 85 G HA2 0.049 4.005 3.960 -0.007 0.000 0.159 85 G HA3 0.049 4.005 3.960 -0.007 0.000 0.159 85 G C -0.057 174.855 174.900 0.019 0.000 1.284 85 G CA -0.322 44.803 45.100 0.041 0.000 0.996 85 G HN 0.678 nan 8.290 nan 0.000 0.592 86 Q N -0.614 119.212 119.800 0.043 0.000 2.389 86 Q HA 0.113 4.449 4.340 -0.007 0.000 0.204 86 Q C 1.128 177.157 176.000 0.047 0.000 0.944 86 Q CA 0.991 56.813 55.803 0.033 0.000 0.908 86 Q CB 0.168 28.927 28.738 0.034 0.000 1.002 86 Q HN 0.541 nan 8.270 nan 0.000 0.493 87 T N -3.051 111.551 114.554 0.080 0.000 2.949 87 T HA 0.330 4.676 4.350 -0.007 0.000 0.287 87 T C -2.226 172.563 174.700 0.150 0.000 1.034 87 T CA -2.088 60.079 62.100 0.112 0.000 1.018 87 T CB 1.297 70.243 68.868 0.131 0.000 1.135 87 T HN -0.278 nan 8.240 nan 0.000 0.532 88 P HA -0.056 nan 4.420 nan 0.000 0.231 88 P C 1.283 178.724 177.300 0.236 0.000 1.158 88 P CA 0.684 63.894 63.100 0.184 0.000 0.763 88 P CB -0.273 31.596 31.700 0.282 0.000 0.805 89 H N -1.103 118.087 119.070 0.199 0.000 2.357 89 H HA -0.218 4.333 4.556 -0.008 0.000 0.296 89 H C 1.763 177.178 175.328 0.144 0.000 1.108 89 H CA 1.692 57.865 56.048 0.208 0.000 1.273 89 H CB -0.607 29.237 29.762 0.136 0.000 1.367 89 H HN 0.139 nan 8.280 nan 0.000 0.498 90 F N 2.012 121.963 119.950 0.000 0.000 2.115 90 F HA -0.280 4.245 4.527 -0.005 0.000 0.300 90 F C 2.066 177.746 175.800 -0.199 0.000 1.092 90 F CA 2.029 59.971 58.000 -0.097 0.000 1.245 90 F CB -0.231 38.731 39.000 -0.064 0.000 0.995 90 F HN 0.146 nan 8.300 nan 0.000 0.481 91 D N -0.492 119.835 120.400 -0.120 0.000 2.097 91 D HA -0.218 4.418 4.640 -0.007 0.000 0.195 91 D C 2.056 178.005 176.300 -0.585 0.000 0.989 91 D CA 1.856 55.608 54.000 -0.413 0.000 0.827 91 D CB -0.741 39.691 40.800 -0.614 0.000 0.966 91 D HN 0.408 nan 8.370 nan 0.000 0.456 92 Y N 0.548 120.734 120.300 -0.190 0.000 2.395 92 Y HA -0.028 4.520 4.550 -0.004 0.000 0.293 92 Y C 2.508 178.233 175.900 -0.292 0.000 1.123 92 Y CA 0.060 58.027 58.100 -0.223 0.000 1.227 92 Y CB -0.644 37.692 38.460 -0.207 0.000 1.012 92 Y HN -0.179 nan 8.280 nan 0.000 0.552 93 V N -1.552 118.183 119.914 -0.298 0.000 2.358 93 V HA -0.293 3.823 4.120 -0.007 0.000 0.246 93 V C 2.225 178.134 176.094 -0.309 0.000 1.047 93 V CA 1.653 63.770 62.300 -0.305 0.000 1.035 93 V CB -0.807 30.812 31.823 -0.340 0.000 0.658 93 V HN 0.521 nan 8.190 nan 0.000 0.452 94 C N -0.227 118.809 119.300 -0.441 0.000 2.466 94 C HA -0.106 4.350 4.460 -0.007 0.000 0.278 94 C C 2.519 177.359 174.990 -0.250 0.000 1.288 94 C CA 0.537 59.305 59.018 -0.417 0.000 1.722 94 C CB -0.968 26.396 27.740 -0.627 0.000 2.017 94 C HN 0.581 nan 8.230 nan 0.000 0.488 95 D N 1.246 121.516 120.400 -0.217 0.000 2.116 95 D HA -0.138 4.498 4.640 -0.007 0.000 0.193 95 D C 2.289 178.540 176.300 -0.082 0.000 0.998 95 D CA 1.997 55.927 54.000 -0.117 0.000 0.836 95 D CB -0.554 40.212 40.800 -0.057 0.000 0.951 95 D HN 0.493 nan 8.370 nan 0.000 0.449 96 A N 0.396 123.166 122.820 -0.083 0.000 1.877 96 A HA -0.142 4.174 4.320 -0.007 0.000 0.216 96 A C 2.568 180.111 177.584 -0.067 0.000 1.186 96 A CA 1.500 53.501 52.037 -0.061 0.000 0.620 96 A CB -0.802 18.162 19.000 -0.059 0.000 0.822 96 A HN 0.158 nan 8.150 nan 0.000 0.443 97 V N -0.214 119.644 119.914 -0.094 0.000 2.343 97 V HA -0.234 3.882 4.120 -0.007 0.000 0.247 97 V C 2.730 178.783 176.094 -0.069 0.000 1.051 97 V CA 2.465 64.716 62.300 -0.082 0.000 1.036 97 V CB -1.324 30.436 31.823 -0.105 0.000 0.654 97 V HN 0.610 nan 8.190 nan 0.000 0.451 98 T N -0.567 113.940 114.554 -0.080 0.000 2.674 98 T HA -0.268 4.078 4.350 -0.007 0.000 0.265 98 T C 1.967 176.641 174.700 -0.043 0.000 1.039 98 T CA 1.823 63.886 62.100 -0.063 0.000 1.150 98 T CB -0.259 68.567 68.868 -0.071 0.000 0.864 98 T HN 0.535 nan 8.240 nan 0.000 0.427 99 Q N 0.103 119.879 119.800 -0.040 0.000 2.084 99 Q HA -0.035 4.301 4.340 -0.007 0.000 0.202 99 Q C 2.704 178.690 176.000 -0.023 0.000 0.978 99 Q CA 1.426 57.213 55.803 -0.027 0.000 0.844 99 Q CB -0.475 28.250 28.738 -0.021 0.000 0.898 99 Q HN 0.597 nan 8.270 nan 0.000 0.426 100 G N 0.836 109.620 108.800 -0.026 0.000 2.453 100 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.215 100 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.215 100 G C 1.380 176.269 174.900 -0.018 0.000 1.201 100 G CA 0.579 45.667 45.100 -0.020 0.000 0.784 100 G HN 0.179 nan 8.290 nan 0.000 0.545 101 L N 0.521 121.730 121.223 -0.023 0.000 2.083 101 L HA -0.096 4.240 4.340 -0.007 0.000 0.209 101 L C 3.166 180.027 176.870 -0.015 0.000 1.083 101 L CA 1.570 56.398 54.840 -0.019 0.000 0.752 101 L CB -0.951 41.094 42.059 -0.024 0.000 0.899 101 L HN 0.199 nan 8.230 nan 0.000 0.433 102 T N -0.981 113.563 114.554 -0.017 0.000 2.746 102 T HA -0.180 4.166 4.350 -0.007 0.000 0.267 102 T C 2.103 176.798 174.700 -0.009 0.000 1.039 102 T CA 0.970 63.062 62.100 -0.013 0.000 1.142 102 T CB -0.183 68.676 68.868 -0.015 0.000 0.866 102 T HN 0.209 nan 8.240 nan 0.000 0.444 103 R N 0.685 121.179 120.500 -0.009 0.000 2.073 103 R HA -0.058 4.278 4.340 -0.007 0.000 0.234 103 R C 2.396 178.694 176.300 -0.003 0.000 1.134 103 R CA 1.156 57.252 56.100 -0.006 0.000 0.952 103 R CB -0.763 29.534 30.300 -0.006 0.000 0.850 103 R HN 0.286 nan 8.270 nan 0.000 0.433 104 V N 1.154 121.066 119.914 -0.004 0.000 2.343 104 V HA -0.266 3.850 4.120 -0.007 0.000 0.247 104 V C 2.548 178.643 176.094 0.002 0.000 1.051 104 V CA 2.112 64.412 62.300 0.000 0.000 1.036 104 V CB -0.629 31.194 31.823 -0.001 0.000 0.654 104 V HN 0.532 nan 8.190 nan 0.000 0.451 105 S N 0.432 116.132 115.700 0.000 0.000 2.359 105 S HA -0.189 4.277 4.470 -0.007 0.000 0.224 105 S C 1.962 176.564 174.600 0.003 0.000 1.035 105 S CA 1.800 60.001 58.200 0.002 0.000 1.018 105 S CB -0.703 62.497 63.200 -0.000 0.000 0.876 105 S HN 0.512 nan 8.310 nan 0.000 0.448 106 L N 1.210 122.433 121.223 0.001 0.000 2.131 106 L HA -0.003 4.333 4.340 -0.007 0.000 0.206 106 L C 2.437 179.308 176.870 0.003 0.000 1.087 106 L CA 1.227 56.068 54.840 0.001 0.000 0.767 106 L CB -0.734 41.325 42.059 -0.001 0.000 0.917 106 L HN 0.199 nan 8.230 nan 0.000 0.441 107 D N 0.049 120.450 120.400 0.003 0.000 2.123 107 D HA -0.172 4.464 4.640 -0.007 0.000 0.196 107 D C 2.280 178.583 176.300 0.006 0.000 0.992 107 D CA 1.840 55.842 54.000 0.004 0.000 0.833 107 D CB -0.027 40.775 40.800 0.004 0.000 0.954 107 D HN 0.319 nan 8.370 nan 0.000 0.455 108 S N -1.301 114.404 115.700 0.008 0.000 2.556 108 S HA 0.105 4.571 4.470 -0.007 0.000 0.216 108 S C 0.619 175.227 174.600 0.012 0.000 0.970 108 S CA 0.115 58.322 58.200 0.012 0.000 0.912 108 S CB 0.175 63.386 63.200 0.017 0.000 0.790 108 S HN -0.015 nan 8.310 nan 0.000 0.504 109 S N 1.038 116.744 115.700 0.009 0.000 3.559 109 S HA -0.122 4.344 4.470 -0.007 0.000 0.369 109 S C -0.142 174.466 174.600 0.014 0.000 0.987 109 S CA 0.972 59.178 58.200 0.010 0.000 1.187 109 S CB -2.202 61.003 63.200 0.008 0.000 0.914 109 S HN 0.778 nan 8.310 nan 0.000 0.480 110 T N 2.010 116.573 114.554 0.015 0.000 2.921 110 T HA 0.499 4.845 4.350 -0.007 0.000 0.297 110 T C -2.910 171.799 174.700 0.015 0.000 1.013 110 T CA -1.450 60.663 62.100 0.020 0.000 0.990 110 T CB 2.021 70.906 68.868 0.029 0.000 1.023 110 T HN -0.181 nan 8.240 nan 0.000 0.447 111 P HA 0.213 nan 4.420 nan 0.000 0.267 111 P C -0.716 176.587 177.300 0.005 0.000 1.209 111 P CA -0.301 62.805 63.100 0.009 0.000 0.763 111 P CB 0.220 31.926 31.700 0.010 0.000 0.816 112 I N 2.731 123.301 120.570 -0.000 0.000 2.371 112 I HA 0.369 4.535 4.170 -0.007 0.000 0.282 112 I C 0.573 176.685 176.117 -0.008 0.000 1.031 112 I CA -1.138 60.158 61.300 -0.006 0.000 1.180 112 I CB 0.653 38.649 38.000 -0.007 0.000 1.336 112 I HN 0.276 nan 8.210 nan 0.000 0.467 113 A N 5.868 128.682 122.820 -0.009 0.000 2.388 113 A HA 0.210 4.526 4.320 -0.007 0.000 0.257 113 A C 0.539 178.116 177.584 -0.011 0.000 1.095 113 A CA -0.469 51.563 52.037 -0.009 0.000 0.791 113 A CB 0.221 19.216 19.000 -0.007 0.000 1.029 113 A HN 0.826 nan 8.150 nan 0.000 0.489 114 N N 2.213 120.906 118.700 -0.011 0.000 2.482 114 N HA 0.240 4.976 4.740 -0.007 0.000 0.242 114 N C 0.438 175.941 175.510 -0.010 0.000 1.100 114 N CA 0.176 53.218 53.050 -0.013 0.000 0.946 114 N CB 0.300 38.778 38.487 -0.015 0.000 1.227 114 N HN 0.652 nan 8.380 nan 0.000 0.508 115 G N 2.679 111.473 108.800 -0.009 0.000 4.044 115 G HA2 0.200 4.156 3.960 -0.007 0.000 0.297 115 G HA3 0.200 4.156 3.960 -0.007 0.000 0.297 115 G C -0.212 174.687 174.900 -0.003 0.000 1.101 115 G CA -0.103 44.994 45.100 -0.004 0.000 0.884 115 G HN 0.386 nan 8.290 nan 0.000 0.538 116 V N 2.270 122.177 119.914 -0.011 0.000 2.304 116 V HA 0.321 4.437 4.120 -0.007 0.000 0.269 116 V C 0.359 176.445 176.094 -0.013 0.000 1.036 116 V CA -0.704 61.587 62.300 -0.015 0.000 0.840 116 V CB 1.022 32.824 31.823 -0.035 0.000 1.036 116 V HN 0.228 nan 8.190 nan 0.000 0.466 117 L N 5.008 126.232 121.223 0.002 0.000 2.453 117 L HA 0.362 4.698 4.340 -0.007 0.000 0.272 117 L C 0.690 177.576 176.870 0.027 0.000 1.182 117 L CA 0.277 55.126 54.840 0.014 0.000 0.858 117 L CB 0.861 42.931 42.059 0.017 0.000 1.120 117 L HN 0.782 nan 8.230 nan 0.000 0.474 118 T N -1.171 113.420 114.554 0.062 0.000 2.991 118 T HA 0.467 4.813 4.350 -0.007 0.000 0.347 118 T C -0.198 174.670 174.700 0.281 0.000 1.122 118 T CA -0.753 61.449 62.100 0.170 0.000 1.062 118 T CB 1.015 69.909 68.868 0.043 0.000 1.043 118 T HN 0.674 nan 8.240 nan 0.000 0.491 119 T N 0.320 115.024 114.554 0.251 0.000 2.926 119 T HA 0.512 4.858 4.350 -0.007 0.000 0.289 119 T C 0.556 175.166 174.700 -0.151 0.000 1.054 119 T CA -0.899 61.228 62.100 0.045 0.000 1.015 119 T CB 1.683 70.549 68.868 -0.002 0.000 1.167 119 T HN 0.193 nan 8.240 nan 0.000 0.526 120 N N 0.537 119.129 118.700 -0.179 0.000 2.368 120 N HA 0.121 4.857 4.740 -0.007 0.000 0.176 120 N C 0.826 176.237 175.510 -0.165 0.000 1.021 120 N CA 1.051 53.952 53.050 -0.247 0.000 0.888 120 N CB 0.127 38.502 38.487 -0.188 0.000 0.995 120 N HN 0.951 nan 8.380 nan 0.000 0.437 121 T N -3.125 111.365 114.554 -0.107 0.000 2.901 121 T HA 0.320 4.666 4.350 -0.007 0.000 0.293 121 T C 0.807 175.463 174.700 -0.073 0.000 1.084 121 T CA -0.771 61.282 62.100 -0.078 0.000 1.008 121 T CB 2.783 71.617 68.868 -0.057 0.000 1.170 121 T HN -0.096 nan 8.240 nan 0.000 0.509 122 E N 0.423 120.585 120.200 -0.064 0.000 2.058 122 E HA -0.205 4.141 4.350 -0.007 0.000 0.194 122 E C 1.673 178.246 176.600 -0.045 0.000 0.997 122 E CA 1.620 57.979 56.400 -0.067 0.000 0.801 122 E CB -0.056 29.622 29.700 -0.038 0.000 0.746 122 E HN 0.789 nan 8.360 nan 0.000 0.450 123 E N 0.267 120.448 120.200 -0.031 0.000 2.086 123 E HA -0.291 4.055 4.350 -0.007 0.000 0.200 123 E C 2.242 178.828 176.600 -0.024 0.000 1.012 123 E CA 1.543 57.929 56.400 -0.023 0.000 0.812 123 E CB -0.201 29.487 29.700 -0.020 0.000 0.743 123 E HN 0.429 nan 8.360 nan 0.000 0.453 124 Q N 0.029 119.811 119.800 -0.031 0.000 2.079 124 Q HA -0.122 4.214 4.340 -0.007 0.000 0.200 124 Q C 2.258 178.245 176.000 -0.022 0.000 0.974 124 Q CA 1.300 57.087 55.803 -0.026 0.000 0.840 124 Q CB -0.167 28.552 28.738 -0.032 0.000 0.898 124 Q HN 0.257 nan 8.270 nan 0.000 0.430 125 A N 0.881 123.682 122.820 -0.032 0.000 1.902 125 A HA -0.152 4.164 4.320 -0.007 0.000 0.217 125 A C 2.089 179.663 177.584 -0.016 0.000 1.181 125 A CA 1.040 53.060 52.037 -0.028 0.000 0.623 125 A CB -0.696 18.268 19.000 -0.059 0.000 0.818 125 A HN 0.273 nan 8.150 nan 0.000 0.443 126 L N -0.584 120.628 121.223 -0.018 0.000 2.042 126 L HA -0.218 4.118 4.340 -0.007 0.000 0.210 126 L C 2.260 179.128 176.870 -0.003 0.000 1.076 126 L CA 1.731 56.568 54.840 -0.006 0.000 0.749 126 L CB -0.561 41.495 42.059 -0.005 0.000 0.893 126 L HN 0.329 nan 8.230 nan 0.000 0.432 127 D N -0.040 120.357 120.400 -0.006 0.000 2.309 127 D HA -0.133 4.503 4.640 -0.007 0.000 0.212 127 D C 1.722 178.020 176.300 -0.002 0.000 0.968 127 D CA 0.936 54.934 54.000 -0.005 0.000 0.882 127 D CB 0.187 40.983 40.800 -0.007 0.000 0.918 127 D HN 0.165 nan 8.370 nan 0.000 0.503 128 R N -1.061 119.438 120.500 -0.002 0.000 2.509 128 R HA 0.425 4.761 4.340 -0.007 0.000 0.300 128 R C 0.817 177.120 176.300 0.004 0.000 0.985 128 R CA 0.194 56.295 56.100 0.001 0.000 1.092 128 R CB 1.004 31.304 30.300 0.001 0.000 1.237 128 R HN -0.043 nan 8.270 nan 0.000 0.546 129 A N 0.279 123.103 122.820 0.005 0.000 2.430 129 A HA 0.360 4.676 4.320 -0.007 0.000 0.243 129 A C 1.211 178.801 177.584 0.010 0.000 1.254 129 A CA 0.269 52.312 52.037 0.010 0.000 0.914 129 A CB 0.171 19.180 19.000 0.014 0.000 0.998 129 A HN 0.303 nan 8.150 nan 0.000 0.515 130 G N -0.155 108.649 108.800 0.007 0.000 2.198 130 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.260 130 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.260 130 G C 0.099 175.003 174.900 0.008 0.000 1.025 130 G CA 0.304 45.408 45.100 0.007 0.000 0.769 130 G HN 0.300 nan 8.290 nan 0.000 0.507 131 L N -0.634 120.594 121.223 0.008 0.000 2.474 131 L HA 0.216 4.552 4.340 -0.007 0.000 0.259 131 L C 0.096 176.970 176.870 0.006 0.000 1.232 131 L CA -1.113 53.731 54.840 0.008 0.000 0.821 131 L CB -0.358 41.706 42.059 0.009 0.000 1.108 131 L HN -0.086 nan 8.230 nan 0.000 0.495 132 P HA -0.154 nan 4.420 nan 0.000 0.217 132 P C 0.992 178.294 177.300 0.003 0.000 1.158 132 P CA 1.775 64.878 63.100 0.005 0.000 0.887 132 P CB 0.102 31.804 31.700 0.005 0.000 0.792 133 T N -5.339 109.217 114.554 0.003 0.000 3.186 133 T HA 0.246 4.592 4.350 -0.007 0.000 0.257 133 T C 0.522 175.222 174.700 0.001 0.000 1.029 133 T CA -0.388 61.714 62.100 0.002 0.000 0.916 133 T CB -0.590 68.279 68.868 0.002 0.000 1.041 133 T HN -0.146 nan 8.240 nan 0.000 0.562 134 S N 1.298 116.999 115.700 0.002 0.000 2.564 134 S HA 0.554 5.020 4.470 -0.007 0.000 0.278 134 S C 1.684 176.284 174.600 0.001 0.000 1.333 134 S CA -0.241 57.959 58.200 0.001 0.000 1.048 134 S CB 1.067 64.269 63.200 0.003 0.000 0.900 134 S HN 0.567 nan 8.310 nan 0.000 0.505 135 A N 2.514 125.334 122.820 -0.001 0.000 1.898 135 A HA -0.025 4.291 4.320 -0.007 0.000 0.216 135 A C 0.908 178.492 177.584 -0.000 0.000 1.181 135 A CA 1.165 53.202 52.037 -0.001 0.000 0.620 135 A CB -0.300 18.698 19.000 -0.002 0.000 0.819 135 A HN 0.908 nan 8.150 nan 0.000 0.442 136 E N -2.524 117.676 120.200 0.000 0.000 2.442 136 E HA 0.502 4.848 4.350 -0.007 0.000 0.271 136 E C -1.942 174.659 176.600 0.002 0.000 1.002 136 E CA -0.844 55.556 56.400 0.001 0.000 0.864 136 E CB 0.799 30.499 29.700 0.000 0.000 1.573 136 E HN -0.082 nan 8.360 nan 0.000 0.456 137 D N 0.220 120.621 120.400 0.003 0.000 2.346 137 D HA 0.175 4.811 4.640 -0.007 0.000 0.255 137 D C 0.061 176.364 176.300 0.004 0.000 1.276 137 D CA -0.374 53.628 54.000 0.004 0.000 0.941 137 D CB 1.182 41.985 40.800 0.004 0.000 1.199 137 D HN 0.485 nan 8.370 nan 0.000 0.537 138 K N 1.304 121.707 120.400 0.004 0.000 2.147 138 K HA -0.086 4.230 4.320 -0.007 0.000 0.205 138 K C 1.695 178.297 176.600 0.003 0.000 1.049 138 K CA 1.181 57.469 56.287 0.003 0.000 0.936 138 K CB 0.065 32.567 32.500 0.004 0.000 0.722 138 K HN 0.474 nan 8.250 nan 0.000 0.446 139 G N 0.690 109.493 108.800 0.005 0.000 2.421 139 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.216 139 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.216 139 G C 1.558 176.460 174.900 0.003 0.000 1.171 139 G CA 1.034 46.137 45.100 0.005 0.000 0.775 139 G HN 0.397 nan 8.290 nan 0.000 0.543 140 A N 0.451 123.273 122.820 0.003 0.000 1.877 140 A HA -0.102 4.214 4.320 -0.007 0.000 0.216 140 A C 2.349 179.934 177.584 0.002 0.000 1.186 140 A CA 2.012 54.051 52.037 0.003 0.000 0.620 140 A CB -0.521 18.481 19.000 0.003 0.000 0.822 140 A HN 0.450 nan 8.150 nan 0.000 0.443 141 Q N -0.697 119.104 119.800 0.001 0.000 2.084 141 Q HA -0.117 4.219 4.340 -0.007 0.000 0.202 141 Q C 2.418 178.418 176.000 -0.000 0.000 0.978 141 Q CA 1.496 57.299 55.803 0.001 0.000 0.844 141 Q CB -0.405 28.333 28.738 0.000 0.000 0.898 141 Q HN 0.686 nan 8.270 nan 0.000 0.426 142 A N 0.342 123.161 122.820 -0.001 0.000 1.933 142 A HA -0.164 4.152 4.320 -0.007 0.000 0.218 142 A C 2.200 179.783 177.584 -0.003 0.000 1.175 142 A CA 1.799 53.835 52.037 -0.003 0.000 0.628 142 A CB -0.725 18.273 19.000 -0.004 0.000 0.814 142 A HN 0.318 nan 8.150 nan 0.000 0.444 143 T N -0.449 114.104 114.554 -0.002 0.000 2.857 143 T HA -0.074 4.272 4.350 -0.007 0.000 0.266 143 T C 1.858 176.559 174.700 0.001 0.000 1.048 143 T CA 1.388 63.487 62.100 -0.001 0.000 1.139 143 T CB -0.328 68.539 68.868 -0.001 0.000 0.874 143 T HN 0.157 nan 8.240 nan 0.000 0.455 144 V N 1.815 121.730 119.914 0.001 0.000 2.343 144 V HA -0.169 3.947 4.120 -0.007 0.000 0.247 144 V C 2.884 178.980 176.094 0.002 0.000 1.051 144 V CA 1.693 63.994 62.300 0.002 0.000 1.036 144 V CB -1.169 30.655 31.823 0.002 0.000 0.654 144 V HN 0.524 nan 8.190 nan 0.000 0.451 145 A N -0.067 122.754 122.820 0.001 0.000 1.898 145 A HA -0.071 4.245 4.320 -0.007 0.000 0.216 145 A C 2.436 180.021 177.584 0.003 0.000 1.181 145 A CA 1.964 54.002 52.037 0.002 0.000 0.620 145 A CB -0.736 18.264 19.000 -0.000 0.000 0.819 145 A HN 0.553 nan 8.150 nan 0.000 0.442 146 A N -0.011 122.810 122.820 0.002 0.000 1.858 146 A HA -0.063 4.253 4.320 -0.007 0.000 0.216 146 A C 2.188 179.777 177.584 0.008 0.000 1.190 146 A CA 1.601 53.640 52.037 0.004 0.000 0.617 146 A CB -0.665 18.335 19.000 -0.000 0.000 0.827 146 A HN 0.478 nan 8.150 nan 0.000 0.443 147 L N -0.928 120.300 121.223 0.008 0.000 2.027 147 L HA -0.125 4.211 4.340 -0.007 0.000 0.206 147 L C 3.102 179.978 176.870 0.010 0.000 1.074 147 L CA 1.032 55.878 54.840 0.011 0.000 0.745 147 L CB -0.758 41.306 42.059 0.009 0.000 0.898 147 L HN 0.413 nan 8.230 nan 0.000 0.433 148 A N 0.121 122.945 122.820 0.007 0.000 1.908 148 A HA -0.205 4.111 4.320 -0.007 0.000 0.218 148 A C 2.378 179.968 177.584 0.009 0.000 1.181 148 A CA 2.470 54.511 52.037 0.007 0.000 0.627 148 A CB -0.970 18.033 19.000 0.005 0.000 0.818 148 A HN 0.438 nan 8.150 nan 0.000 0.445 149 T N 0.266 114.826 114.554 0.009 0.000 2.777 149 T HA 0.054 4.400 4.350 -0.007 0.000 0.266 149 T C 2.251 176.960 174.700 0.015 0.000 1.040 149 T CA 1.406 63.513 62.100 0.011 0.000 1.141 149 T CB -0.522 68.352 68.868 0.009 0.000 0.868 149 T HN 0.607 nan 8.240 nan 0.000 0.444 150 A N 1.546 124.376 122.820 0.017 0.000 1.892 150 A HA -0.066 4.250 4.320 -0.007 0.000 0.218 150 A C 2.327 179.924 177.584 0.021 0.000 1.188 150 A CA 1.412 53.462 52.037 0.021 0.000 0.631 150 A CB -0.977 18.037 19.000 0.024 0.000 0.822 150 A HN 0.476 nan 8.150 nan 0.000 0.447 151 L N -1.113 120.120 121.223 0.017 0.000 2.056 151 L HA -0.146 4.190 4.340 -0.007 0.000 0.207 151 L C 2.832 179.714 176.870 0.019 0.000 1.078 151 L CA 1.709 56.557 54.840 0.014 0.000 0.749 151 L CB -0.951 41.112 42.059 0.007 0.000 0.901 151 L HN 0.355 nan 8.230 nan 0.000 0.433 152 T N 0.486 115.051 114.554 0.019 0.000 2.684 152 T HA -0.203 4.143 4.350 -0.007 0.000 0.267 152 T C 1.961 176.681 174.700 0.033 0.000 1.036 152 T CA 1.413 63.527 62.100 0.024 0.000 1.148 152 T CB -0.299 68.580 68.868 0.018 0.000 0.863 152 T HN 0.187 nan 8.240 nan 0.000 0.436 153 L N 0.345 121.586 121.223 0.030 0.000 2.083 153 L HA -0.081 4.255 4.340 -0.007 0.000 0.209 153 L C 2.804 179.704 176.870 0.050 0.000 1.083 153 L CA 1.314 56.174 54.840 0.033 0.000 0.752 153 L CB -0.475 41.600 42.059 0.026 0.000 0.899 153 L HN 0.169 nan 8.230 nan 0.000 0.433 154 R N 0.562 121.094 120.500 0.053 0.000 2.083 154 R HA -0.257 4.079 4.340 -0.007 0.000 0.237 154 R C 2.237 178.622 176.300 0.142 0.000 1.137 154 R CA 1.937 58.082 56.100 0.076 0.000 0.951 154 R CB -0.143 30.182 30.300 0.042 0.000 0.851 154 R HN 0.180 nan 8.270 nan 0.000 0.434 155 E N 0.217 120.485 120.200 0.113 0.000 2.150 155 E HA -0.113 4.233 4.350 -0.007 0.000 0.193 155 E C 1.821 178.565 176.600 0.241 0.000 0.985 155 E CA 1.188 57.703 56.400 0.191 0.000 0.814 155 E CB -0.098 29.651 29.700 0.082 0.000 0.752 155 E HN 0.468 nan 8.360 nan 0.000 0.466 156 L N -0.274 121.016 121.223 0.111 0.000 2.072 156 L HA 0.022 4.358 4.340 -0.007 0.000 0.205 156 L C 1.595 178.464 176.870 -0.003 0.000 1.079 156 L CA 0.630 55.499 54.840 0.048 0.000 0.752 156 L CB -0.196 41.880 42.059 0.028 0.000 0.906 156 L HN -0.025 nan 8.230 nan 0.000 0.436 157 R N 0.006 120.514 120.500 0.012 0.000 2.668 157 R HA 0.385 4.721 4.340 -0.007 0.000 0.268 157 R C 0.243 176.465 176.300 -0.130 0.000 1.232 157 R CA -0.181 55.901 56.100 -0.030 0.000 1.166 157 R CB 0.144 30.451 30.300 0.012 0.000 1.179 157 R HN 0.087 nan 8.270 nan 0.000 0.606 158 A N 1.955 124.709 122.820 -0.110 0.000 2.522 158 A HA 0.139 4.455 4.320 -0.007 0.000 0.256 158 A C -0.406 177.117 177.584 -0.102 0.000 1.086 158 A CA 0.304 52.245 52.037 -0.160 0.000 0.763 158 A CB -0.459 18.499 19.000 -0.070 0.000 1.024 158 A HN 0.828 nan 8.150 nan 0.000 0.502 159 H N 0.086 119.156 119.070 0.000 0.000 3.042 159 H HA 0.727 5.279 4.556 -0.007 0.000 0.346 159 H C -0.687 174.641 175.328 -0.000 0.000 1.294 159 H CA -0.226 55.822 56.048 -0.000 0.000 1.141 159 H CB 1.098 30.860 29.762 0.000 0.000 1.872 159 H HN 0.756 nan 8.280 nan 0.000 0.541 160 S N 0.000 115.801 115.700 0.169 0.000 2.498 160 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 160 S CA 0.000 58.257 58.200 0.094 0.000 1.107 160 S CB 0.000 63.228 63.200 0.047 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517