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 1sen_1_A DATA FIRST_RESID 30 DATA SEQUENCE LGKGFGDHIH WRTLEDGKKE AAASGLPLMV IIHKSWCGAC KALKPKFAES DATA SEQUENCE TEISELSHNF VMVNLEDEEE PKDEDFSPDG GYIPRILFLD PSGKVHPEII DATA SEQUENCE NENGNPSYKY FYVSAEQVVQ GMKEAQERLT GDAFR 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.722 176.870 -0.247 0.000 1.165 30 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 30 L CB 0.000 42.148 42.059 0.149 0.000 0.961 31 G N 0.044 108.661 108.800 -0.305 0.000 2.572 31 G HA2 -0.087 3.878 3.960 0.008 0.000 0.216 31 G HA3 -0.087 3.878 3.960 0.008 0.000 0.216 31 G C 0.834 175.430 174.900 -0.506 0.000 1.133 31 G CA 0.440 45.059 45.100 -0.801 0.000 0.791 31 G HN 0.168 nan 8.290 nan 0.000 0.538 32 K N -0.993 119.251 120.400 -0.260 0.000 3.088 32 K HA -0.223 4.102 4.320 0.008 0.000 0.273 32 K C 1.406 177.829 176.600 -0.296 0.000 1.111 32 K CA 1.182 57.356 56.287 -0.187 0.000 0.803 32 K CB -2.029 30.434 32.500 -0.062 0.000 1.226 32 K HN 1.328 nan 8.250 nan 0.000 0.485 33 G N -0.960 107.679 108.800 -0.268 0.000 2.213 33 G HA2 -0.329 3.636 3.960 0.008 0.000 0.226 33 G HA3 -0.329 3.636 3.960 0.008 0.000 0.226 33 G C 0.692 175.362 174.900 -0.382 0.000 0.992 33 G CA 0.141 45.047 45.100 -0.324 0.000 0.632 33 G HN 0.210 nan 8.290 nan 0.000 0.511 34 F N 1.647 121.419 119.950 -0.296 0.000 2.661 34 F HA 0.442 4.974 4.527 0.010 0.000 0.298 34 F C 1.738 177.653 175.800 0.193 0.000 1.137 34 F CA 1.565 59.442 58.000 -0.204 0.000 1.454 34 F CB 0.628 39.235 39.000 -0.655 0.000 1.103 34 F HN 0.892 nan 8.300 nan 0.000 0.577 35 G N 0.407 109.376 108.800 0.281 0.000 2.873 35 G HA2 -0.085 3.880 3.960 0.008 0.000 0.507 35 G HA3 -0.085 3.880 3.960 0.008 0.000 0.507 35 G C -0.581 174.417 174.900 0.163 0.000 1.440 35 G CA -0.888 44.321 45.100 0.182 0.000 1.016 35 G HN -0.048 nan 8.290 nan 0.000 0.615 36 D N 0.811 121.316 120.400 0.174 0.000 2.340 36 D HA 0.024 4.669 4.640 0.008 0.000 0.220 36 D C 1.934 178.331 176.300 0.162 0.000 1.039 36 D CA 0.763 54.885 54.000 0.203 0.000 0.866 36 D CB 0.055 40.959 40.800 0.174 0.000 0.913 36 D HN 0.753 nan 8.370 nan 0.000 0.523 37 H N -0.678 118.495 119.070 0.170 0.000 2.547 37 H HA 0.188 4.750 4.556 0.009 0.000 0.266 37 H C 0.545 175.919 175.328 0.076 0.000 0.988 37 H CA -0.045 56.071 56.048 0.114 0.000 1.147 37 H CB 0.248 30.067 29.762 0.095 0.000 1.365 37 H HN 0.096 nan 8.280 nan 0.000 0.589 38 I N 1.655 122.047 120.570 -0.297 0.000 2.460 38 I HA 0.106 4.281 4.170 0.008 0.000 0.298 38 I C 0.346 176.186 176.117 -0.461 0.000 0.989 38 I CA -0.893 60.153 61.300 -0.423 0.000 1.173 38 I CB 1.989 39.595 38.000 -0.656 0.000 1.338 38 I HN 0.227 nan 8.210 nan 0.000 0.456 39 H N 5.801 124.581 119.070 -0.484 0.000 2.864 39 H HA 0.152 4.714 4.556 0.010 0.000 0.281 39 H C -1.471 173.567 175.328 -0.482 0.000 1.093 39 H CA -0.581 55.275 56.048 -0.319 0.000 1.453 39 H CB 0.462 30.145 29.762 -0.132 0.000 1.462 39 H HN 0.474 nan 8.280 nan 0.000 0.480 40 W N 5.471 126.851 121.300 0.134 0.000 2.433 40 W HA 0.353 5.016 4.660 0.006 0.000 0.315 40 W C -0.310 176.170 176.519 -0.066 0.000 1.087 40 W CA -0.888 56.442 57.345 -0.025 0.000 1.205 40 W CB 1.073 30.535 29.460 0.004 0.000 1.288 40 W HN 0.527 nan 8.180 nan 0.000 0.504 41 R N 0.670 121.220 120.500 0.083 0.000 2.832 41 R HA 0.534 4.879 4.340 0.008 0.000 0.271 41 R C 0.366 176.703 176.300 0.062 0.000 0.996 41 R CA -0.857 55.255 56.100 0.021 0.000 0.977 41 R CB 0.707 30.953 30.300 -0.090 0.000 1.168 41 R HN 0.458 nan 8.270 nan 0.000 0.482 42 T N -1.053 113.525 114.554 0.039 0.000 2.766 42 T HA 0.070 4.425 4.350 0.008 0.000 0.295 42 T C 1.113 175.810 174.700 -0.004 0.000 1.024 42 T CA -0.604 61.502 62.100 0.010 0.000 1.018 42 T CB 0.480 69.350 68.868 0.002 0.000 1.002 42 T HN 0.384 nan 8.240 nan 0.000 0.532 43 L N 1.493 122.697 121.223 -0.032 0.000 2.046 43 L HA 0.088 4.433 4.340 0.008 0.000 0.208 43 L C 3.026 179.891 176.870 -0.007 0.000 1.077 43 L CA 2.655 57.475 54.840 -0.033 0.000 0.747 43 L CB -1.542 40.460 42.059 -0.096 0.000 0.896 43 L HN 1.034 nan 8.230 nan 0.000 0.432 44 E N -0.817 119.376 120.200 -0.011 0.000 2.028 44 E HA -0.238 4.117 4.350 0.008 0.000 0.191 44 E C 1.910 178.518 176.600 0.013 0.000 0.988 44 E CA 1.589 57.991 56.400 0.002 0.000 0.799 44 E CB -1.040 28.658 29.700 -0.003 0.000 0.755 44 E HN 0.618 nan 8.360 nan 0.000 0.447 45 D N 0.043 120.451 120.400 0.014 0.000 2.117 45 D HA -0.048 4.597 4.640 0.008 0.000 0.197 45 D C 2.212 178.523 176.300 0.018 0.000 0.987 45 D CA 1.422 55.434 54.000 0.021 0.000 0.829 45 D CB -0.773 40.044 40.800 0.029 0.000 0.961 45 D HN 0.447 nan 8.370 nan 0.000 0.460 46 G N 0.901 109.707 108.800 0.010 0.000 2.418 46 G HA2 -0.268 3.697 3.960 0.008 0.000 0.217 46 G HA3 -0.268 3.697 3.960 0.008 0.000 0.217 46 G C 1.627 176.542 174.900 0.025 0.000 1.158 46 G CA 0.578 45.681 45.100 0.005 0.000 0.771 46 G HN 0.252 nan 8.290 nan 0.000 0.545 47 K N 0.332 120.753 120.400 0.035 0.000 2.097 47 K HA -0.042 4.283 4.320 0.008 0.000 0.206 47 K C 2.568 179.192 176.600 0.040 0.000 1.049 47 K CA 1.025 57.340 56.287 0.048 0.000 0.933 47 K CB -0.093 32.440 32.500 0.055 0.000 0.717 47 K HN 0.220 nan 8.250 nan 0.000 0.442 48 K N 0.793 121.213 120.400 0.033 0.000 2.026 48 K HA -0.193 4.132 4.320 0.008 0.000 0.208 48 K C 2.152 178.770 176.600 0.030 0.000 1.048 48 K CA 1.258 57.564 56.287 0.030 0.000 0.929 48 K CB -0.052 32.465 32.500 0.027 0.000 0.713 48 K HN 0.243 nan 8.250 nan 0.000 0.439 49 E N 0.776 120.994 120.200 0.029 0.000 2.077 49 E HA -0.185 4.170 4.350 0.008 0.000 0.193 49 E C 1.956 178.572 176.600 0.028 0.000 0.989 49 E CA 0.989 57.406 56.400 0.029 0.000 0.800 49 E CB -0.008 29.706 29.700 0.025 0.000 0.746 49 E HN 0.286 nan 8.360 nan 0.000 0.452 50 A N 1.319 124.158 122.820 0.031 0.000 1.877 50 A HA -0.132 4.193 4.320 0.008 0.000 0.216 50 A C 2.412 180.017 177.584 0.034 0.000 1.186 50 A CA 1.947 54.006 52.037 0.035 0.000 0.620 50 A CB -0.824 18.208 19.000 0.053 0.000 0.822 50 A HN 0.417 nan 8.150 nan 0.000 0.443 51 A N -0.305 122.537 122.820 0.038 0.000 1.902 51 A HA 0.163 4.488 4.320 0.008 0.000 0.217 51 A C 2.481 180.081 177.584 0.027 0.000 1.181 51 A CA 2.153 54.212 52.037 0.036 0.000 0.623 51 A CB -0.934 18.089 19.000 0.038 0.000 0.818 51 A HN 1.064 nan 8.150 nan 0.000 0.443 52 A N -1.243 121.592 122.820 0.024 0.000 1.968 52 A HA 0.060 4.385 4.320 0.008 0.000 0.217 52 A C 2.265 179.858 177.584 0.015 0.000 1.169 52 A CA 1.794 53.843 52.037 0.020 0.000 0.638 52 A CB -0.430 18.583 19.000 0.022 0.000 0.812 52 A HN 0.412 nan 8.150 nan 0.000 0.446 53 S N -1.747 113.963 115.700 0.015 0.000 2.524 53 S HA 0.353 4.828 4.470 0.008 0.000 0.216 53 S C 1.309 175.908 174.600 -0.001 0.000 0.987 53 S CA 0.644 58.850 58.200 0.009 0.000 0.909 53 S CB 0.175 63.382 63.200 0.013 0.000 0.781 53 S HN 1.564 nan 8.310 nan 0.000 0.521 54 G N 1.749 110.550 108.800 0.003 0.000 2.221 54 G HA2 -0.240 3.725 3.960 0.008 0.000 0.265 54 G HA3 -0.240 3.725 3.960 0.008 0.000 0.265 54 G C -0.167 174.719 174.900 -0.022 0.000 1.041 54 G CA 0.066 45.164 45.100 -0.004 0.000 0.807 54 G HN 0.453 nan 8.290 nan 0.000 0.502 55 L N 1.068 122.279 121.223 -0.020 0.000 2.322 55 L HA 0.512 4.857 4.340 0.008 0.000 0.279 55 L C -1.465 175.394 176.870 -0.019 0.000 1.036 55 L CA -2.518 52.289 54.840 -0.055 0.000 0.807 55 L CB 1.687 43.720 42.059 -0.043 0.000 1.226 55 L HN -0.057 nan 8.230 nan 0.000 0.433 56 P HA 0.192 nan 4.420 nan 0.000 0.272 56 P C -1.105 176.334 177.300 0.232 0.000 1.240 56 P CA -0.351 62.794 63.100 0.076 0.000 0.791 56 P CB 0.835 32.565 31.700 0.050 0.000 0.978 57 L N 1.127 122.519 121.223 0.282 0.000 2.331 57 L HA 0.581 4.926 4.340 0.008 0.000 0.275 57 L C 0.626 177.682 176.870 0.310 0.000 1.022 57 L CA -0.479 54.523 54.840 0.271 0.000 0.812 57 L CB 1.119 43.270 42.059 0.153 0.000 1.257 57 L HN 0.349 nan 8.230 nan 0.000 0.435 58 M N 2.911 122.591 119.600 0.134 0.000 2.125 58 M HA 0.618 5.103 4.480 0.008 0.000 0.321 58 M C -1.769 174.424 176.300 -0.179 0.000 0.983 58 M CA -0.566 54.610 55.300 -0.207 0.000 0.934 58 M CB 1.358 33.716 32.600 -0.403 0.000 1.542 58 M HN 0.335 nan 8.290 nan 0.000 0.424 59 V N 6.891 126.667 119.914 -0.231 0.000 2.409 59 V HA 0.492 4.617 4.120 0.008 0.000 0.291 59 V C -0.378 175.594 176.094 -0.203 0.000 1.020 59 V CA -0.528 61.698 62.300 -0.123 0.000 0.848 59 V CB 1.705 33.548 31.823 0.034 0.000 0.990 59 V HN 0.785 nan 8.190 nan 0.000 0.430 60 I N 6.089 126.522 120.570 -0.229 0.000 2.355 60 I HA 0.470 4.645 4.170 0.008 0.000 0.288 60 I C -0.429 175.590 176.117 -0.164 0.000 0.999 60 I CA -0.260 60.857 61.300 -0.305 0.000 1.163 60 I CB 1.447 39.037 38.000 -0.683 0.000 1.316 60 I HN 0.422 nan 8.210 nan 0.000 0.454 61 I N 6.905 127.423 120.570 -0.087 0.000 2.331 61 I HA 0.343 4.518 4.170 0.008 0.000 0.292 61 I C -0.242 175.883 176.117 0.013 0.000 0.998 61 I CA -0.286 60.973 61.300 -0.068 0.000 1.267 61 I CB 0.716 38.667 38.000 -0.082 0.000 1.386 61 I HN 0.699 nan 8.210 nan 0.000 0.476 62 H N 5.059 124.040 119.070 -0.149 0.000 3.008 62 H HA 0.680 5.242 4.556 0.009 0.000 0.354 62 H C -1.639 173.568 175.328 -0.203 0.000 1.252 62 H CA -1.223 54.744 56.048 -0.134 0.000 1.117 62 H CB 1.464 31.210 29.762 -0.027 0.000 1.857 62 H HN 0.162 nan 8.280 nan 0.000 0.547 63 K N 0.515 120.735 120.400 -0.300 0.000 2.375 63 K HA 0.231 4.556 4.320 0.008 0.000 0.249 63 K C 0.338 176.658 176.600 -0.466 0.000 0.942 63 K CA -0.346 55.622 56.287 -0.531 0.000 0.806 63 K CB 2.006 33.917 32.500 -0.982 0.000 1.227 63 K HN 0.878 nan 8.250 nan 0.000 0.430 64 S N 0.295 115.804 115.700 -0.318 0.000 2.515 64 S HA -0.046 4.429 4.470 0.008 0.000 0.231 64 S C 1.079 175.649 174.600 -0.050 0.000 0.987 64 S CA 0.069 58.198 58.200 -0.118 0.000 0.936 64 S CB -0.290 62.897 63.200 -0.022 0.000 0.766 64 S HN 0.807 nan 8.310 nan 0.000 0.528 65 W N 0.334 121.636 121.300 0.004 0.000 3.177 65 W HA 0.447 5.109 4.660 0.004 0.000 0.309 65 W C 0.473 177.001 176.519 0.015 0.000 1.224 65 W CA -0.840 56.507 57.345 0.004 0.000 1.718 65 W CB -1.085 28.375 29.460 -0.001 0.000 1.078 65 W HN 0.300 nan 8.180 nan 0.000 0.618 66 C N 3.819 122.890 119.300 -0.382 0.000 2.482 66 C HA 0.571 5.036 4.460 0.008 0.000 0.378 66 C C 2.149 177.098 174.990 -0.068 0.000 1.284 66 C CA 0.770 59.577 59.018 -0.353 0.000 1.826 66 C CB 0.347 27.672 27.740 -0.692 0.000 2.473 66 C HN 0.485 nan 8.230 nan 0.000 0.562 67 G N 3.965 112.797 108.800 0.053 0.000 2.408 67 G HA2 -0.027 3.938 3.960 0.008 0.000 0.217 67 G HA3 -0.027 3.938 3.960 0.008 0.000 0.217 67 G C 1.630 176.547 174.900 0.027 0.000 1.150 67 G CA 0.934 46.063 45.100 0.048 0.000 0.776 67 G HN 1.141 nan 8.290 nan 0.000 0.542 68 A N 0.092 122.947 122.820 0.057 0.000 1.898 68 A HA -0.054 4.271 4.320 0.008 0.000 0.216 68 A C 2.575 180.159 177.584 0.000 0.000 1.181 68 A CA 1.760 53.841 52.037 0.075 0.000 0.620 68 A CB -0.907 18.237 19.000 0.239 0.000 0.819 68 A HN 0.432 nan 8.150 nan 0.000 0.442 69 C N -0.527 118.759 119.300 -0.024 0.000 2.446 69 C HA -0.051 4.414 4.460 0.008 0.000 0.277 69 C C 2.668 177.568 174.990 -0.151 0.000 1.275 69 C CA 1.212 60.197 59.018 -0.054 0.000 1.727 69 C CB -1.033 26.675 27.740 -0.054 0.000 2.010 69 C HN 0.748 nan 8.230 nan 0.000 0.486 70 K N 1.581 121.904 120.400 -0.127 0.000 2.063 70 K HA -0.163 4.162 4.320 0.008 0.000 0.208 70 K C 2.117 178.638 176.600 -0.133 0.000 1.048 70 K CA 1.786 57.987 56.287 -0.143 0.000 0.928 70 K CB -0.331 32.122 32.500 -0.077 0.000 0.713 70 K HN 0.407 nan 8.250 nan 0.000 0.442 71 A N 1.191 123.964 122.820 -0.078 0.000 1.930 71 A HA -0.120 4.205 4.320 0.008 0.000 0.217 71 A C 2.034 179.580 177.584 -0.062 0.000 1.175 71 A CA 1.212 53.216 52.037 -0.055 0.000 0.627 71 A CB -0.517 18.471 19.000 -0.021 0.000 0.815 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 L N -0.273 120.908 121.223 -0.071 0.000 2.093 72 L HA -0.067 4.278 4.340 0.008 0.000 0.208 72 L C 2.140 178.984 176.870 -0.043 0.000 1.085 72 L CA 1.961 56.795 54.840 -0.011 0.000 0.755 72 L CB -0.492 41.598 42.059 0.051 0.000 0.904 72 L HN 0.322 nan 8.230 nan 0.000 0.435 73 K N 0.070 120.285 120.400 -0.309 0.000 2.001 73 K HA -0.160 4.165 4.320 0.008 0.000 0.214 73 K C -0.460 176.039 176.600 -0.169 0.000 1.050 73 K CA 2.173 58.120 56.287 -0.566 0.000 0.934 73 K CB -1.470 30.550 32.500 -0.799 0.000 0.718 73 K HN 0.399 nan 8.250 nan 0.000 0.443 74 P HA -0.137 nan 4.420 nan 0.000 0.219 74 P C 0.445 177.781 177.300 0.061 0.000 1.150 74 P CA 1.451 64.546 63.100 -0.009 0.000 0.814 74 P CB 0.081 31.765 31.700 -0.025 0.000 0.787 75 K N -0.950 119.491 120.400 0.069 0.000 2.057 75 K HA -0.117 4.208 4.320 0.008 0.000 0.207 75 K C 2.160 178.855 176.600 0.158 0.000 1.049 75 K CA 1.154 57.496 56.287 0.092 0.000 0.931 75 K CB -0.669 31.877 32.500 0.077 0.000 0.714 75 K HN 0.083 nan 8.250 nan 0.000 0.440 76 F N 1.383 121.375 119.950 0.071 0.000 2.113 76 F HA -0.161 4.371 4.527 0.008 0.000 0.297 76 F C 2.248 178.148 175.800 0.166 0.000 1.103 76 F CA 1.283 59.366 58.000 0.138 0.000 1.248 76 F CB -0.073 39.092 39.000 0.276 0.000 0.999 76 F HN -0.018 nan 8.300 nan 0.000 0.475 77 A N -0.425 122.660 122.820 0.440 0.000 1.969 77 A HA -0.113 4.212 4.320 0.008 0.000 0.218 77 A C 1.852 179.625 177.584 0.314 0.000 1.169 77 A CA 1.735 54.021 52.037 0.416 0.000 0.635 77 A CB -0.787 18.383 19.000 0.282 0.000 0.810 77 A HN 0.355 nan 8.150 nan 0.000 0.445 78 E N -0.422 119.877 120.200 0.166 0.000 2.479 78 E HA 0.129 4.484 4.350 0.008 0.000 0.193 78 E C 0.627 177.246 176.600 0.032 0.000 1.049 78 E CA 0.380 56.824 56.400 0.073 0.000 0.870 78 E CB 0.237 29.965 29.700 0.046 0.000 0.944 78 E HN 0.534 nan 8.360 nan 0.000 0.492 79 S N 1.347 117.070 115.700 0.038 0.000 2.416 79 S HA 0.059 4.534 4.470 0.008 0.000 0.287 79 S C 1.663 176.252 174.600 -0.019 0.000 1.139 79 S CA 0.171 58.361 58.200 -0.017 0.000 1.058 79 S CB 0.822 63.974 63.200 -0.080 0.000 0.967 79 S HN 0.518 nan 8.310 nan 0.000 0.495 80 T N 2.273 116.812 114.554 -0.026 0.000 2.746 80 T HA -0.166 4.189 4.350 0.008 0.000 0.267 80 T C 1.445 176.135 174.700 -0.018 0.000 1.039 80 T CA 1.524 63.611 62.100 -0.022 0.000 1.142 80 T CB -0.525 68.331 68.868 -0.019 0.000 0.866 80 T HN 0.744 nan 8.240 nan 0.000 0.444 81 E N 0.719 120.900 120.200 -0.032 0.000 2.072 81 E HA -0.044 4.311 4.350 0.008 0.000 0.191 81 E C 2.171 178.728 176.600 -0.071 0.000 0.985 81 E CA 0.946 57.325 56.400 -0.035 0.000 0.801 81 E CB -0.327 29.354 29.700 -0.032 0.000 0.750 81 E HN 0.633 nan 8.360 nan 0.000 0.452 82 I N 0.351 120.840 120.570 -0.134 0.000 2.208 82 I HA -0.283 3.892 4.170 0.008 0.000 0.245 82 I C 2.644 178.654 176.117 -0.179 0.000 1.097 82 I CA 1.152 62.307 61.300 -0.242 0.000 1.363 82 I CB -0.356 37.343 38.000 -0.503 0.000 1.051 82 I HN 0.164 nan 8.210 nan 0.000 0.413 83 S N 0.486 116.136 115.700 -0.083 0.000 2.368 83 S HA -0.229 4.246 4.470 0.008 0.000 0.225 83 S C 1.902 176.397 174.600 -0.175 0.000 1.030 83 S CA 1.675 59.842 58.200 -0.056 0.000 0.999 83 S CB -0.218 63.069 63.200 0.145 0.000 0.844 83 S HN 0.431 nan 8.310 nan 0.000 0.459 84 E N 0.456 120.636 120.200 -0.034 0.000 2.077 84 E HA -0.094 4.261 4.350 0.008 0.000 0.193 84 E C 2.123 178.742 176.600 0.030 0.000 0.989 84 E CA 1.412 57.853 56.400 0.069 0.000 0.800 84 E CB -0.265 29.480 29.700 0.075 0.000 0.746 84 E HN 0.491 nan 8.360 nan 0.000 0.452 85 L N 1.032 122.253 121.223 -0.004 0.000 2.201 85 L HA -0.144 4.201 4.340 0.008 0.000 0.212 85 L C 2.618 179.564 176.870 0.126 0.000 1.105 85 L CA 1.041 55.927 54.840 0.076 0.000 0.775 85 L CB -0.425 41.685 42.059 0.085 0.000 0.913 85 L HN 0.188 nan 8.230 nan 0.000 0.440 86 S N -1.537 114.111 115.700 -0.086 0.000 2.442 86 S HA -0.208 4.267 4.470 0.008 0.000 0.236 86 S C 1.843 176.404 174.600 -0.065 0.000 1.007 86 S CA 0.749 58.898 58.200 -0.086 0.000 0.965 86 S CB -0.574 62.446 63.200 -0.299 0.000 0.773 86 S HN 0.469 nan 8.310 nan 0.000 0.504 87 H N 2.220 121.342 119.070 0.086 0.000 2.489 87 H HA 0.111 4.672 4.556 0.009 0.000 0.293 87 H C 1.275 176.615 175.328 0.020 0.000 1.066 87 H CA 1.149 57.225 56.048 0.046 0.000 1.305 87 H CB -0.408 29.369 29.762 0.026 0.000 1.386 87 H HN 0.547 nan 8.280 nan 0.000 0.551 88 N N 0.006 118.755 118.700 0.082 0.000 2.398 88 N HA 0.005 4.750 4.740 0.008 0.000 0.188 88 N C -0.453 174.798 175.510 -0.432 0.000 1.122 88 N CA 0.264 53.212 53.050 -0.170 0.000 0.866 88 N CB 0.401 38.724 38.487 -0.272 0.000 0.970 88 N HN 0.115 nan 8.380 nan 0.000 0.462 89 F N -0.414 119.533 119.950 -0.005 0.000 2.577 89 F HA 0.356 4.887 4.527 0.007 0.000 0.318 89 F C 0.159 175.932 175.800 -0.045 0.000 1.065 89 F CA -1.093 56.904 58.000 -0.006 0.000 0.929 89 F CB 1.419 40.425 39.000 0.010 0.000 1.237 89 F HN -0.392 nan 8.300 nan 0.000 0.468 90 V N 4.325 124.337 119.914 0.163 0.000 2.389 90 V HA 0.182 4.307 4.120 0.008 0.000 0.264 90 V C 0.081 176.195 176.094 0.033 0.000 1.049 90 V CA -0.358 61.964 62.300 0.037 0.000 0.932 90 V CB 0.339 32.177 31.823 0.024 0.000 1.011 90 V HN 0.496 nan 8.190 nan 0.000 0.475 91 M N 5.751 125.291 119.600 -0.101 0.000 2.146 91 M HA 0.475 4.960 4.480 0.008 0.000 0.357 91 M C -0.636 175.684 176.300 0.033 0.000 1.261 91 M CA -0.167 55.044 55.300 -0.149 0.000 1.106 91 M CB 1.242 33.504 32.600 -0.564 0.000 1.612 91 M HN 0.332 nan 8.290 nan 0.000 0.470 92 V N 3.966 123.981 119.914 0.168 0.000 2.623 92 V HA 0.404 4.529 4.120 0.008 0.000 0.304 92 V C -0.637 175.530 176.094 0.123 0.000 1.054 92 V CA -1.079 61.330 62.300 0.181 0.000 0.882 92 V CB 2.222 34.071 31.823 0.043 0.000 1.002 92 V HN 0.980 nan 8.190 nan 0.000 0.424 93 N N 4.650 123.358 118.700 0.013 0.000 2.342 93 N HA 0.731 5.476 4.740 0.008 0.000 0.293 93 N C -1.390 174.046 175.510 -0.123 0.000 1.026 93 N CA -0.730 52.184 53.050 -0.227 0.000 0.857 93 N CB 1.938 40.007 38.487 -0.695 0.000 1.256 93 N HN 0.559 nan 8.380 nan 0.000 0.484 94 L N 1.089 122.232 121.223 -0.134 0.000 2.316 94 L HA 0.437 4.782 4.340 0.008 0.000 0.280 94 L C -0.138 176.462 176.870 -0.449 0.000 1.006 94 L CA -0.685 54.018 54.840 -0.229 0.000 0.836 94 L CB 1.435 43.356 42.059 -0.230 0.000 1.221 94 L HN 0.694 nan 8.230 nan 0.000 0.418 95 E N 3.046 122.945 120.200 -0.502 0.000 2.191 95 E HA 0.235 4.590 4.350 0.008 0.000 0.278 95 E C -0.503 175.876 176.600 -0.369 0.000 0.972 95 E CA -0.413 55.557 56.400 -0.716 0.000 0.804 95 E CB 1.079 30.481 29.700 -0.497 0.000 1.110 95 E HN 0.608 nan 8.360 nan 0.000 0.394 96 D N 2.319 122.525 120.400 -0.324 0.000 3.771 96 D HA -0.362 4.283 4.640 0.008 0.000 0.145 96 D C 1.119 177.349 176.300 -0.116 0.000 0.892 96 D CA 2.234 56.145 54.000 -0.148 0.000 1.080 96 D CB -0.866 39.887 40.800 -0.079 0.000 0.498 96 D HN 0.662 nan 8.370 nan 0.000 0.499 97 E N 1.216 121.368 120.200 -0.080 0.000 2.478 97 E HA -0.090 4.265 4.350 0.008 0.000 0.198 97 E C 1.743 178.284 176.600 -0.098 0.000 1.046 97 E CA 1.785 58.144 56.400 -0.069 0.000 0.870 97 E CB -0.735 28.938 29.700 -0.045 0.000 0.818 97 E HN 0.602 nan 8.360 nan 0.000 0.527 98 E N 0.014 120.135 120.200 -0.132 0.000 2.418 98 E HA -0.036 4.319 4.350 0.008 0.000 0.197 98 E C 0.869 177.357 176.600 -0.186 0.000 1.026 98 E CA 0.128 56.438 56.400 -0.151 0.000 0.862 98 E CB 0.001 29.602 29.700 -0.165 0.000 0.799 98 E HN 0.715 nan 8.360 nan 0.000 0.518 99 E N 2.350 122.439 120.200 -0.185 0.000 2.465 99 E HA -0.011 4.344 4.350 0.008 0.000 0.260 99 E C -2.275 174.197 176.600 -0.214 0.000 0.980 99 E CA -1.738 54.539 56.400 -0.206 0.000 0.927 99 E CB 0.522 30.133 29.700 -0.148 0.000 0.934 99 E HN -0.170 nan 8.360 nan 0.000 0.459 100 P HA 0.007 nan 4.420 nan 0.000 0.268 100 P C -1.215 176.001 177.300 -0.140 0.000 1.204 100 P CA -0.177 62.739 63.100 -0.307 0.000 0.768 100 P CB 0.658 31.957 31.700 -0.668 0.000 0.842 101 K N 2.003 122.356 120.400 -0.078 0.000 2.307 101 K HA 0.232 4.557 4.320 0.008 0.000 0.240 101 K C -0.324 176.284 176.600 0.014 0.000 1.214 101 K CA -0.240 56.032 56.287 -0.025 0.000 1.149 101 K CB -0.951 31.536 32.500 -0.022 0.000 1.668 101 K HN 0.523 nan 8.250 nan 0.000 0.314 102 D N 0.108 120.543 120.400 0.058 0.000 2.613 102 D HA 0.107 4.752 4.640 0.008 0.000 0.230 102 D C 0.356 176.754 176.300 0.165 0.000 1.365 102 D CA -0.427 53.653 54.000 0.133 0.000 0.976 102 D CB 1.368 42.310 40.800 0.237 0.000 1.415 102 D HN 0.220 nan 8.370 nan 0.000 0.589 103 E N 1.509 121.758 120.200 0.081 0.000 2.338 103 E HA -0.126 4.229 4.350 0.008 0.000 0.197 103 E C 0.401 177.005 176.600 0.007 0.000 1.007 103 E CA 0.555 56.982 56.400 0.045 0.000 0.849 103 E CB 0.377 30.088 29.700 0.019 0.000 0.774 103 E HN 0.435 nan 8.360 nan 0.000 0.506 104 D N 0.041 120.427 120.400 -0.024 0.000 2.265 104 D HA -0.142 4.503 4.640 0.008 0.000 0.208 104 D C 0.855 176.926 176.300 -0.381 0.000 0.977 104 D CA 0.914 54.783 54.000 -0.218 0.000 0.871 104 D CB -0.132 40.468 40.800 -0.334 0.000 0.925 104 D HN 0.221 nan 8.370 nan 0.000 0.485 105 F N -0.012 119.873 119.950 -0.109 0.000 2.732 105 F HA 0.106 4.628 4.527 -0.008 0.000 0.303 105 F C 0.793 176.495 175.800 -0.163 0.000 1.110 105 F CA -0.020 57.892 58.000 -0.147 0.000 1.355 105 F CB 0.260 39.188 39.000 -0.120 0.000 1.081 105 F HN -0.195 nan 8.300 nan 0.000 0.565 106 S N -1.679 114.010 115.700 -0.019 0.000 2.300 106 S HA 0.315 4.790 4.470 0.008 0.000 0.172 106 S C -2.223 172.372 174.600 -0.008 0.000 1.484 106 S CA -0.955 57.221 58.200 -0.039 0.000 1.265 106 S CB 0.335 63.524 63.200 -0.018 0.000 1.313 106 S HN -0.119 nan 8.310 nan 0.000 0.387 107 P HA -0.007 nan 4.420 nan 0.000 0.222 107 P C 0.528 177.929 177.300 0.169 0.000 1.147 107 P CA 1.359 64.496 63.100 0.061 0.000 0.790 107 P CB -0.025 31.709 31.700 0.056 0.000 0.780 108 D N -2.057 118.505 120.400 0.269 0.000 2.692 108 D HA 0.356 5.001 4.640 0.008 0.000 0.290 108 D C 0.423 176.892 176.300 0.283 0.000 1.455 108 D CA -0.487 53.663 54.000 0.250 0.000 0.796 108 D CB 0.202 41.150 40.800 0.247 0.000 1.131 108 D HN 0.133 nan 8.370 nan 0.000 0.467 109 G N -1.365 107.539 108.800 0.173 0.000 2.347 109 G HA2 0.314 4.279 3.960 0.008 0.000 0.477 109 G HA3 0.314 4.279 3.960 0.008 0.000 0.477 109 G C 0.258 175.119 174.900 -0.065 0.000 1.349 109 G CA -0.339 44.853 45.100 0.153 0.000 1.000 109 G HN 0.404 nan 8.290 nan 0.000 0.605 110 G N -0.600 108.203 108.800 0.006 0.000 3.434 110 G HA2 0.541 4.506 3.960 0.008 0.000 0.258 110 G HA3 0.541 4.506 3.960 0.008 0.000 0.258 110 G C 0.654 175.533 174.900 -0.035 0.000 1.128 110 G CA 0.552 45.621 45.100 -0.052 0.000 0.792 110 G HN 1.307 nan 8.290 nan 0.000 0.539 111 Y N 0.505 120.879 120.300 0.124 0.000 2.459 111 Y HA 0.549 5.108 4.550 0.014 0.000 0.349 111 Y C 0.282 176.261 175.900 0.131 0.000 1.266 111 Y CA -1.685 56.465 58.100 0.083 0.000 1.483 111 Y CB 0.272 38.722 38.460 -0.017 0.000 1.362 111 Y HN 0.132 nan 8.280 nan 0.000 0.628 112 I N -1.878 118.882 120.570 0.317 0.000 2.894 112 I HA 0.590 4.765 4.170 0.008 0.000 0.302 112 I C -2.917 173.442 176.117 0.404 0.000 1.188 112 I CA -2.880 58.568 61.300 0.247 0.000 1.014 112 I CB 2.503 40.523 38.000 0.033 0.000 1.242 112 I HN 0.353 nan 8.210 nan 0.000 0.430 113 P HA 0.353 nan 4.420 nan 0.000 0.274 113 P C -1.300 176.193 177.300 0.321 0.000 1.246 113 P CA -0.365 62.863 63.100 0.213 0.000 0.795 113 P CB 0.803 32.585 31.700 0.137 0.000 1.006 114 R N 1.049 121.662 120.500 0.189 0.000 2.599 114 R HA 0.658 5.003 4.340 0.008 0.000 0.295 114 R C -0.455 175.919 176.300 0.123 0.000 0.963 114 R CA -0.866 55.380 56.100 0.243 0.000 0.883 114 R CB 1.680 32.036 30.300 0.094 0.000 1.171 114 R HN 0.466 nan 8.270 nan 0.000 0.450 115 I N 4.450 125.142 120.570 0.202 0.000 2.382 115 I HA 0.365 4.540 4.170 0.008 0.000 0.286 115 I C -0.638 175.425 176.117 -0.089 0.000 1.002 115 I CA -0.590 60.665 61.300 -0.076 0.000 1.135 115 I CB 1.370 39.199 38.000 -0.286 0.000 1.288 115 I HN 0.322 nan 8.210 nan 0.000 0.448 116 L N 5.993 127.037 121.223 -0.297 0.000 2.362 116 L HA 0.580 4.925 4.340 0.008 0.000 0.271 116 L C -1.080 175.522 176.870 -0.446 0.000 1.002 116 L CA -0.601 54.068 54.840 -0.285 0.000 0.818 116 L CB 2.112 44.026 42.059 -0.242 0.000 1.298 116 L HN 0.337 nan 8.230 nan 0.000 0.420 117 F N 2.649 122.612 119.950 0.021 0.000 2.443 117 F HA 0.601 5.133 4.527 0.008 0.000 0.335 117 F C -0.358 175.467 175.800 0.041 0.000 1.104 117 F CA -0.622 57.406 58.000 0.048 0.000 1.013 117 F CB 1.616 40.665 39.000 0.083 0.000 1.136 117 F HN 0.069 nan 8.300 nan 0.000 0.470 118 L N 2.284 123.645 121.223 0.230 0.000 2.354 118 L HA 0.410 4.755 4.340 0.008 0.000 0.269 118 L C -0.398 176.549 176.870 0.127 0.000 1.005 118 L CA -0.900 54.033 54.840 0.155 0.000 0.819 118 L CB 1.457 43.587 42.059 0.119 0.000 1.311 118 L HN 0.588 nan 8.230 nan 0.000 0.423 119 D N 1.654 122.108 120.400 0.090 0.000 2.384 119 D HA 0.204 4.849 4.640 0.008 0.000 0.244 119 D C -2.120 174.243 176.300 0.106 0.000 1.251 119 D CA -1.595 52.431 54.000 0.043 0.000 0.961 119 D CB 0.199 41.037 40.800 0.062 0.000 1.116 119 D HN 0.250 nan 8.370 nan 0.000 0.484 120 P HA -0.043 nan 4.420 nan 0.000 0.222 120 P C 0.700 178.053 177.300 0.088 0.000 1.147 120 P CA 0.993 64.142 63.100 0.082 0.000 0.790 120 P CB 0.085 31.821 31.700 0.060 0.000 0.780 121 S N -1.647 114.120 115.700 0.112 0.000 2.603 121 S HA 0.230 4.705 4.470 0.008 0.000 0.220 121 S C 1.658 176.312 174.600 0.090 0.000 0.967 121 S CA 0.807 59.067 58.200 0.099 0.000 0.920 121 S CB -0.692 62.579 63.200 0.118 0.000 0.773 121 S HN 0.336 nan 8.310 nan 0.000 0.529 122 G N 1.565 110.423 108.800 0.097 0.000 2.157 122 G HA2 -0.226 3.739 3.960 0.008 0.000 0.239 122 G HA3 -0.226 3.739 3.960 0.008 0.000 0.239 122 G C -0.140 174.801 174.900 0.069 0.000 0.982 122 G CA -0.390 44.765 45.100 0.091 0.000 0.650 122 G HN 0.449 nan 8.290 nan 0.000 0.527 123 K N 0.743 121.183 120.400 0.067 0.000 2.249 123 K HA 0.507 4.832 4.320 0.008 0.000 0.280 123 K C 0.674 177.263 176.600 -0.019 0.000 1.033 123 K CA -0.613 55.669 56.287 -0.007 0.000 0.946 123 K CB 2.161 34.643 32.500 -0.029 0.000 1.005 123 K HN 0.043 nan 8.250 nan 0.000 0.469 124 V N 3.734 123.536 119.914 -0.186 0.000 2.655 124 V HA -0.047 4.078 4.120 0.008 0.000 0.300 124 V C 0.488 176.457 176.094 -0.209 0.000 1.044 124 V CA 0.137 62.294 62.300 -0.239 0.000 1.095 124 V CB 0.166 31.680 31.823 -0.515 0.000 0.952 124 V HN 0.677 nan 8.190 nan 0.000 0.485 125 H N 6.840 125.817 119.070 -0.155 0.000 2.643 125 H HA 0.229 4.793 4.556 0.013 0.000 0.259 125 H C -1.693 173.620 175.328 -0.024 0.000 1.298 125 H CA -1.546 54.431 56.048 -0.118 0.000 1.301 125 H CB 1.390 31.070 29.762 -0.136 0.000 1.422 125 H HN 0.539 nan 8.280 nan 0.000 0.521 126 P HA -0.112 nan 4.420 nan 0.000 0.237 126 P C 1.324 178.783 177.300 0.265 0.000 1.178 126 P CA 0.594 63.759 63.100 0.109 0.000 0.766 126 P CB 0.356 32.078 31.700 0.037 0.000 0.876 127 E N 0.681 120.981 120.200 0.166 0.000 2.418 127 E HA -0.071 4.284 4.350 0.008 0.000 0.197 127 E C 0.505 177.219 176.600 0.190 0.000 1.026 127 E CA 0.273 56.766 56.400 0.155 0.000 0.862 127 E CB -0.618 29.143 29.700 0.103 0.000 0.799 127 E HN 0.325 nan 8.360 nan 0.000 0.518 128 I N 3.188 123.916 120.570 0.264 0.000 2.301 128 I HA 0.276 4.451 4.170 0.008 0.000 0.292 128 I C 0.517 176.887 176.117 0.423 0.000 1.046 128 I CA -0.613 60.855 61.300 0.280 0.000 1.282 128 I CB 0.380 38.532 38.000 0.253 0.000 1.409 128 I HN 0.062 nan 8.210 nan 0.000 0.484 129 I N 2.804 123.539 120.570 0.275 0.000 3.206 129 I HA 0.560 4.735 4.170 0.008 0.000 0.313 129 I C -0.269 175.901 176.117 0.088 0.000 1.103 129 I CA -1.066 60.330 61.300 0.160 0.000 0.985 129 I CB 1.886 39.853 38.000 -0.054 0.000 1.240 129 I HN 0.281 nan 8.210 nan 0.000 0.464 130 N N 2.614 121.186 118.700 -0.214 0.000 2.508 130 N HA 0.071 4.816 4.740 0.008 0.000 0.253 130 N C 0.623 176.022 175.510 -0.185 0.000 1.145 130 N CA 0.155 52.942 53.050 -0.438 0.000 0.973 130 N CB 0.231 38.095 38.487 -1.039 0.000 1.305 130 N HN 0.562 nan 8.380 nan 0.000 0.506 131 E N 1.834 121.998 120.200 -0.059 0.000 2.204 131 E HA -0.102 4.253 4.350 0.008 0.000 0.195 131 E C 0.151 176.729 176.600 -0.037 0.000 0.990 131 E CA 0.791 57.170 56.400 -0.034 0.000 0.821 131 E CB 0.143 29.846 29.700 0.004 0.000 0.750 131 E HN 0.562 nan 8.360 nan 0.000 0.477 132 N N 0.393 119.072 118.700 -0.036 0.000 2.268 132 N HA 0.055 4.800 4.740 0.008 0.000 0.204 132 N C 0.537 176.030 175.510 -0.030 0.000 1.124 132 N CA 0.211 53.249 53.050 -0.021 0.000 0.838 132 N CB 0.640 39.130 38.487 0.004 0.000 0.994 132 N HN 0.049 nan 8.380 nan 0.000 0.489 133 G N -0.200 108.561 108.800 -0.065 0.000 2.606 133 G HA2 0.081 4.046 3.960 0.008 0.000 0.262 133 G HA3 0.081 4.046 3.960 0.008 0.000 0.262 133 G C -0.135 174.755 174.900 -0.018 0.000 1.394 133 G CA -0.370 44.707 45.100 -0.039 0.000 1.044 133 G HN 0.127 nan 8.290 nan 0.000 0.553 134 N N 0.833 119.547 118.700 0.023 0.000 2.444 134 N HA 0.228 4.973 4.740 0.008 0.000 0.271 134 N C -1.345 174.125 175.510 -0.066 0.000 1.069 134 N CA -1.950 51.111 53.050 0.017 0.000 0.965 134 N CB 1.994 40.561 38.487 0.133 0.000 1.092 134 N HN -0.001 nan 8.380 nan 0.000 0.476 135 P HA -0.039 nan 4.420 nan 0.000 0.225 135 P C 0.619 177.780 177.300 -0.232 0.000 1.148 135 P CA 0.820 63.834 63.100 -0.144 0.000 0.779 135 P CB 0.364 32.000 31.700 -0.106 0.000 0.780 136 S N -1.698 113.784 115.700 -0.363 0.000 2.522 136 S HA -0.002 4.473 4.470 0.008 0.000 0.227 136 S C 0.056 174.082 174.600 -0.957 0.000 0.986 136 S CA 0.488 58.290 58.200 -0.663 0.000 0.929 136 S CB -0.505 62.169 63.200 -0.876 0.000 0.769 136 S HN 0.233 nan 8.310 nan 0.000 0.529 137 Y N 0.754 120.882 120.300 -0.286 0.000 2.535 137 Y HA 0.391 4.945 4.550 0.006 0.000 0.351 137 Y C 0.759 176.492 175.900 -0.278 0.000 1.050 137 Y CA -1.175 56.620 58.100 -0.509 0.000 1.168 137 Y CB 0.163 38.124 38.460 -0.832 0.000 1.116 137 Y HN -0.104 nan 8.280 nan 0.000 0.654 138 K N -0.009 120.256 120.400 -0.225 0.000 2.209 138 K HA -0.116 4.209 4.320 0.008 0.000 0.204 138 K C -0.023 176.228 176.600 -0.583 0.000 1.048 138 K CA 1.527 57.493 56.287 -0.535 0.000 0.940 138 K CB 0.041 31.984 32.500 -0.929 0.000 0.729 138 K HN 0.532 nan 8.250 nan 0.000 0.451 139 Y N -1.489 119.042 120.300 0.386 0.000 2.584 139 Y HA 0.206 4.763 4.550 0.011 0.000 0.254 139 Y C -0.224 176.018 175.900 0.569 0.000 1.177 139 Y CA -1.042 57.322 58.100 0.440 0.000 1.216 139 Y CB 0.015 38.704 38.460 0.381 0.000 1.172 139 Y HN -0.119 nan 8.280 nan 0.000 0.529 140 F N 1.435 121.551 119.950 0.277 0.000 2.350 140 F HA 0.448 4.979 4.527 0.007 0.000 0.365 140 F C -1.013 174.818 175.800 0.053 0.000 1.122 140 F CA -1.371 56.763 58.000 0.223 0.000 1.139 140 F CB -0.041 38.944 39.000 -0.025 0.000 1.220 140 F HN -0.089 nan 8.300 nan 0.000 0.499 141 Y N 4.606 124.819 120.300 -0.146 0.000 2.377 141 Y HA 0.418 4.971 4.550 0.006 0.000 0.339 141 Y C 0.673 176.395 175.900 -0.297 0.000 1.011 141 Y CA -0.649 57.380 58.100 -0.118 0.000 1.093 141 Y CB 1.848 40.321 38.460 0.022 0.000 1.201 141 Y HN 0.418 nan 8.280 nan 0.000 0.455 142 V N -1.627 118.248 119.914 -0.064 0.000 3.502 142 V HA 0.340 4.465 4.120 0.008 0.000 0.288 142 V C 0.064 176.158 176.094 -0.000 0.000 1.461 142 V CA 0.313 62.541 62.300 -0.119 0.000 1.029 142 V CB -0.009 31.733 31.823 -0.135 0.000 0.843 142 V HN 0.573 nan 8.190 nan 0.000 0.438 143 S N -0.986 114.752 115.700 0.063 0.000 2.588 143 S HA 0.852 5.327 4.470 0.008 0.000 0.275 143 S C 0.855 175.505 174.600 0.082 0.000 1.130 143 S CA 0.033 58.271 58.200 0.064 0.000 0.855 143 S CB 1.747 64.976 63.200 0.048 0.000 1.116 143 S HN 0.858 nan 8.310 nan 0.000 0.472 144 A N 0.963 123.812 122.820 0.050 0.000 1.908 144 A HA -0.075 4.250 4.320 0.008 0.000 0.218 144 A C 1.970 179.557 177.584 0.005 0.000 1.181 144 A CA 2.187 54.226 52.037 0.003 0.000 0.627 144 A CB -1.230 17.759 19.000 -0.019 0.000 0.818 144 A HN 0.953 nan 8.150 nan 0.000 0.445 145 E N 0.229 120.445 120.200 0.028 0.000 2.085 145 E HA -0.217 4.138 4.350 0.008 0.000 0.194 145 E C 2.121 178.764 176.600 0.073 0.000 0.994 145 E CA 1.930 58.350 56.400 0.035 0.000 0.801 145 E CB -0.381 29.338 29.700 0.031 0.000 0.743 145 E HN 0.738 nan 8.360 nan 0.000 0.453 146 Q N -0.630 119.242 119.800 0.119 0.000 2.079 146 Q HA -0.098 4.247 4.340 0.008 0.000 0.200 146 Q C 2.291 178.501 176.000 0.349 0.000 0.974 146 Q CA 1.583 57.520 55.803 0.223 0.000 0.840 146 Q CB -0.014 28.865 28.738 0.235 0.000 0.898 146 Q HN 0.198 nan 8.270 nan 0.000 0.430 147 V N 0.254 120.295 119.914 0.212 0.000 2.295 147 V HA -0.244 3.881 4.120 0.008 0.000 0.246 147 V C 2.241 178.319 176.094 -0.027 0.000 1.049 147 V CA 1.449 63.734 62.300 -0.024 0.000 1.024 147 V CB -0.516 31.229 31.823 -0.131 0.000 0.648 147 V HN 0.196 nan 8.190 nan 0.000 0.447 148 V N -0.326 119.573 119.914 -0.025 0.000 2.332 148 V HA -0.290 3.835 4.120 0.008 0.000 0.248 148 V C 2.642 178.747 176.094 0.018 0.000 1.055 148 V CA 1.920 64.203 62.300 -0.029 0.000 1.038 148 V CB -0.669 31.139 31.823 -0.026 0.000 0.651 148 V HN 0.547 nan 8.190 nan 0.000 0.450 149 Q N 0.066 119.906 119.800 0.067 0.000 2.124 149 Q HA -0.123 4.222 4.340 0.008 0.000 0.202 149 Q C 2.408 178.458 176.000 0.082 0.000 0.977 149 Q CA 1.850 57.698 55.803 0.075 0.000 0.850 149 Q CB -0.901 27.893 28.738 0.093 0.000 0.901 149 Q HN 0.690 nan 8.270 nan 0.000 0.429 150 G N 0.554 109.459 108.800 0.174 0.000 2.402 150 G HA2 -0.221 3.744 3.960 0.008 0.000 0.216 150 G HA3 -0.221 3.744 3.960 0.008 0.000 0.216 150 G C 1.542 176.297 174.900 -0.242 0.000 1.162 150 G CA 0.740 45.933 45.100 0.155 0.000 0.777 150 G HN 0.230 nan 8.290 nan 0.000 0.539 151 M N 0.079 119.597 119.600 -0.136 0.000 2.117 151 M HA -0.017 4.468 4.480 0.008 0.000 0.262 151 M C 2.588 178.875 176.300 -0.023 0.000 1.065 151 M CA 1.385 56.566 55.300 -0.199 0.000 1.114 151 M CB -0.232 32.305 32.600 -0.105 0.000 1.361 151 M HN 0.116 nan 8.290 nan 0.000 0.408 152 K N 0.067 120.459 120.400 -0.012 0.000 2.057 152 K HA -0.212 4.113 4.320 0.008 0.000 0.207 152 K C 1.942 178.525 176.600 -0.028 0.000 1.049 152 K CA 1.556 57.847 56.287 0.008 0.000 0.931 152 K CB -0.209 32.296 32.500 0.009 0.000 0.714 152 K HN 0.377 nan 8.250 nan 0.000 0.440 153 E N 0.623 120.783 120.200 -0.067 0.000 2.077 153 E HA -0.186 4.169 4.350 0.008 0.000 0.193 153 E C 1.915 178.442 176.600 -0.122 0.000 0.989 153 E CA 1.070 57.427 56.400 -0.072 0.000 0.800 153 E CB -0.030 29.640 29.700 -0.050 0.000 0.746 153 E HN 0.317 nan 8.360 nan 0.000 0.452 154 A N 0.964 123.619 122.820 -0.275 0.000 1.930 154 A HA -0.244 4.081 4.320 0.008 0.000 0.217 154 A C 2.152 179.692 177.584 -0.074 0.000 1.175 154 A CA 1.636 53.505 52.037 -0.280 0.000 0.627 154 A CB -0.620 17.884 19.000 -0.827 0.000 0.815 154 A HN 0.436 nan 8.150 nan 0.000 0.443 155 Q N -0.364 119.430 119.800 -0.009 0.000 2.084 155 Q HA -0.202 4.143 4.340 0.008 0.000 0.202 155 Q C 2.150 178.087 176.000 -0.104 0.000 0.978 155 Q CA 2.122 57.839 55.803 -0.144 0.000 0.844 155 Q CB -0.178 28.498 28.738 -0.103 0.000 0.898 155 Q HN 0.654 nan 8.270 nan 0.000 0.426 156 E N 0.342 120.508 120.200 -0.057 0.000 2.072 156 E HA -0.188 4.167 4.350 0.008 0.000 0.191 156 E C 1.912 178.503 176.600 -0.016 0.000 0.985 156 E CA 1.526 57.905 56.400 -0.035 0.000 0.801 156 E CB -0.201 29.487 29.700 -0.019 0.000 0.750 156 E HN 0.549 nan 8.360 nan 0.000 0.452 157 R N -0.839 119.655 120.500 -0.010 0.000 2.127 157 R HA 0.188 4.533 4.340 0.008 0.000 0.217 157 R C 2.445 178.809 176.300 0.106 0.000 1.074 157 R CA 1.137 57.264 56.100 0.045 0.000 0.991 157 R CB -0.056 30.261 30.300 0.027 0.000 0.895 157 R HN 0.365 nan 8.270 nan 0.000 0.450 158 L N -0.038 121.195 121.223 0.017 0.000 2.556 158 L HA 0.210 4.555 4.340 0.008 0.000 0.226 158 L C 0.244 177.145 176.870 0.052 0.000 1.089 158 L CA -0.031 54.832 54.840 0.038 0.000 0.864 158 L CB 0.493 42.482 42.059 -0.116 0.000 1.067 158 L HN 0.011 nan 8.230 nan 0.000 0.477 159 T N 0.582 115.121 114.554 -0.026 0.000 2.884 159 T HA 0.344 4.699 4.350 0.008 0.000 0.298 159 T C 1.098 175.779 174.700 -0.031 0.000 0.998 159 T CA 0.495 62.562 62.100 -0.054 0.000 1.124 159 T CB 1.214 70.017 68.868 -0.109 0.000 0.931 159 T HN 0.467 nan 8.240 nan 0.000 0.531 160 G N 1.660 110.440 108.800 -0.034 0.000 2.203 160 G HA2 -0.145 3.820 3.960 0.008 0.000 0.263 160 G HA3 -0.145 3.820 3.960 0.008 0.000 0.263 160 G C 0.423 175.267 174.900 -0.092 0.000 1.012 160 G CA 0.869 45.938 45.100 -0.052 0.000 0.749 160 G HN 1.685 nan 8.290 nan 0.000 0.512 161 D N -2.772 117.568 120.400 -0.100 0.000 2.751 161 D HA 0.115 4.760 4.640 0.008 0.000 0.233 161 D C 2.148 178.185 176.300 -0.437 0.000 1.149 161 D CA 1.977 55.758 54.000 -0.364 0.000 0.682 161 D CB -1.643 nan 40.800 nan 0.000 1.068 161 D HN 2.299 nan 8.370 nan 0.000 0.429 162 A N -0.367 122.353 122.820 -0.167 0.000 1.940 162 A HA 0.205 4.530 4.320 0.008 0.000 0.219 162 A C 2.103 179.634 177.584 -0.088 0.000 1.176 162 A CA 2.388 54.368 52.037 -0.095 0.000 0.631 162 A CB -0.870 18.125 19.000 -0.009 0.000 0.814 162 A HN 1.794 nan 8.150 nan 0.000 0.446 163 F N -1.341 118.606 119.950 -0.005 0.000 2.307 163 F HA 0.326 4.860 4.527 0.012 0.000 0.301 163 F C 1.082 176.909 175.800 0.045 0.000 1.076 163 F CA 1.159 59.177 58.000 0.031 0.000 1.383 163 F CB -0.592 38.450 39.000 0.070 0.000 1.055 163 F HN 0.554 nan 8.300 nan 0.000 0.526 164 R N 0.000 120.145 120.500 -0.592 0.000 2.786 164 R HA 0.000 4.345 4.340 0.008 0.000 0.208 164 R CA 0.000 nan 56.100 nan 0.000 0.921 164 R CB 0.000 nan 30.300 nan 0.000 0.687 164 R HN 0.000 nan 8.270 nan 0.000 0.535