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 1yll_1_A DATA FIRST_RESID 2 DATA SEQUENCE SELRILRAVD YPRXPXXXXX GSTEEIARDG GDGLDGFGWR LSIADVGESG DATA SEQUENCE GFSGFAGYQR IISVLEGGGX RLRVDGAESA PLRARQAFAF SGDSEVHCTL DATA SEQUENCE LDGAIRDFNL IYAPRRHRAR LQWLRVEGEL DWHGTASTLL LFAQQDGVAI DATA SEQUENCE SLQGQPRGQL AAHDCLCAEG LQGLQHWRLT AHEPAWVCAV ELDSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.235 58.200 0.059 0.000 1.107 2 S CB 0.000 63.227 63.200 0.044 0.000 0.593 3 E N 2.451 122.698 120.200 0.078 0.000 2.392 3 E HA 0.594 4.944 4.350 -0.000 0.000 0.279 3 E C -1.655 175.003 176.600 0.098 0.000 0.964 3 E CA -0.870 55.576 56.400 0.077 0.000 0.777 3 E CB 2.674 32.419 29.700 0.075 0.000 1.249 3 E HN 0.559 nan 8.360 nan 0.000 0.449 4 L N 1.728 123.005 121.223 0.090 0.000 2.505 4 L HA 0.589 4.929 4.340 -0.000 0.000 0.266 4 L C -1.622 175.302 176.870 0.090 0.000 0.954 4 L CA -0.324 54.582 54.840 0.110 0.000 0.852 4 L CB 1.473 43.606 42.059 0.123 0.000 1.282 4 L HN 0.514 nan 8.230 nan 0.000 0.403 5 R N 4.690 125.247 120.500 0.095 0.000 2.698 5 R HA 0.604 4.944 4.340 -0.000 0.000 0.275 5 R C -1.390 174.961 176.300 0.086 0.000 1.001 5 R CA -0.767 55.383 56.100 0.082 0.000 0.896 5 R CB 2.633 32.982 30.300 0.082 0.000 1.218 5 R HN 0.536 nan 8.270 nan 0.000 0.462 6 I N 4.015 124.629 120.570 0.073 0.000 2.307 6 I HA 0.242 4.411 4.170 -0.000 0.000 0.289 6 I C -0.246 175.923 176.117 0.087 0.000 1.021 6 I CA -0.493 60.851 61.300 0.073 0.000 1.224 6 I CB 0.908 38.936 38.000 0.047 0.000 1.376 6 I HN 0.288 nan 8.210 nan 0.000 0.470 7 L N 6.763 128.066 121.223 0.134 0.000 2.331 7 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 7 L C 0.226 177.183 176.870 0.145 0.000 1.106 7 L CA -0.667 54.287 54.840 0.190 0.000 0.824 7 L CB 0.194 42.442 42.059 0.316 0.000 1.142 7 L HN 0.464 nan 8.230 nan 0.000 0.443 8 R N 2.226 122.741 120.500 0.026 0.000 2.407 8 R HA 0.360 4.700 4.340 -0.000 0.000 0.303 8 R C 0.737 176.707 176.300 -0.550 0.000 0.981 8 R CA -0.343 55.669 56.100 -0.146 0.000 0.905 8 R CB 1.449 31.690 30.300 -0.097 0.000 1.099 8 R HN 0.783 nan 8.270 nan 0.000 0.459 9 A N 2.873 125.287 122.820 -0.676 0.000 1.978 9 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 9 A C 1.886 179.097 177.584 -0.623 0.000 1.170 9 A CA 1.526 52.912 52.037 -1.085 0.000 0.636 9 A CB -0.322 18.476 19.000 -0.337 0.000 0.810 9 A HN 0.452 nan 8.150 nan 0.000 0.448 10 V N 0.343 120.066 119.914 -0.318 0.000 2.867 10 V HA -0.170 3.950 4.120 -0.000 0.000 0.260 10 V C 1.071 177.096 176.094 -0.115 0.000 1.099 10 V CA 2.310 64.516 62.300 -0.158 0.000 1.122 10 V CB -0.545 31.218 31.823 -0.100 0.000 0.708 10 V HN 0.547 nan 8.190 nan 0.000 0.490 11 D N -1.982 118.325 120.400 -0.155 0.000 2.349 11 D HA 0.083 4.723 4.640 -0.000 0.000 0.214 11 D C 0.356 176.737 176.300 0.135 0.000 1.063 11 D CA -0.031 53.964 54.000 -0.008 0.000 0.847 11 D CB 0.004 40.819 40.800 0.025 0.000 0.933 11 D HN 0.512 nan 8.370 nan 0.000 0.513 12 Y N 2.633 122.967 120.300 0.057 0.000 2.442 12 Y HA 0.150 4.699 4.550 -0.000 0.000 0.330 12 Y C -1.395 174.529 175.900 0.039 0.000 1.129 12 Y CA -1.902 56.230 58.100 0.053 0.000 1.365 12 Y CB 0.349 38.855 38.460 0.077 0.000 1.233 12 Y HN -0.093 nan 8.280 nan 0.000 0.529 13 P HA 0.274 nan 4.420 nan 0.000 0.279 13 P C -0.859 176.492 177.300 0.084 0.000 1.252 13 P CA -0.565 62.596 63.100 0.102 0.000 0.811 13 P CB 1.884 33.622 31.700 0.063 0.000 1.035 23 S N -0.905 114.803 115.700 0.013 0.000 2.599 23 S HA 0.920 5.390 4.470 -0.000 0.000 0.287 23 S C -0.659 173.943 174.600 0.003 0.000 1.105 23 S CA -0.736 57.472 58.200 0.013 0.000 0.899 23 S CB 2.393 65.608 63.200 0.025 0.000 1.100 23 S HN 0.907 nan 8.310 nan 0.000 0.482 24 T N 1.262 115.815 114.554 -0.000 0.000 2.912 24 T HA 0.493 4.843 4.350 -0.000 0.000 0.299 24 T C -1.393 173.301 174.700 -0.010 0.000 1.052 24 T CA -0.673 61.415 62.100 -0.021 0.000 0.996 24 T CB 1.690 70.530 68.868 -0.047 0.000 1.070 24 T HN 0.708 nan 8.240 nan 0.000 0.465 25 E N 1.853 122.046 120.200 -0.013 0.000 2.114 25 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 25 E C -0.585 175.947 176.600 -0.113 0.000 0.896 25 E CA -0.414 55.992 56.400 0.010 0.000 0.750 25 E CB 1.593 31.366 29.700 0.122 0.000 1.121 25 E HN 0.540 nan 8.360 nan 0.000 0.413 26 E N 4.007 124.128 120.200 -0.132 0.000 2.259 26 E HA 0.098 4.448 4.350 -0.000 0.000 0.281 26 E C 0.429 176.798 176.600 -0.386 0.000 1.037 26 E CA -0.076 56.182 56.400 -0.236 0.000 0.854 26 E CB 0.698 30.292 29.700 -0.177 0.000 1.051 26 E HN 0.570 nan 8.360 nan 0.000 0.409 27 I N 3.219 123.476 120.570 -0.520 0.000 2.339 27 I HA 0.132 4.301 4.170 -0.000 0.000 0.245 27 I C 0.812 176.772 176.117 -0.262 0.000 1.096 27 I CA 0.566 61.440 61.300 -0.710 0.000 1.408 27 I CB 0.135 37.805 38.000 -0.550 0.000 1.092 27 I HN 0.515 nan 8.210 nan 0.000 0.423 28 A N 0.606 123.333 122.820 -0.156 0.000 2.586 28 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 28 A C -1.154 176.363 177.584 -0.112 0.000 1.062 28 A CA -0.715 51.303 52.037 -0.031 0.000 0.666 28 A CB 1.276 20.383 19.000 0.179 0.000 1.281 28 A HN 0.262 nan 8.150 nan 0.000 0.421 29 R N -0.210 120.066 120.500 -0.373 0.000 2.739 29 R HA 0.582 4.922 4.340 -0.000 0.000 0.271 29 R C -0.475 175.068 176.300 -1.261 0.000 1.010 29 R CA -0.093 55.490 56.100 -0.860 0.000 0.897 29 R CB 1.025 30.998 30.300 -0.546 0.000 1.236 29 R HN 0.564 nan 8.270 nan 0.000 0.466 30 D N 0.044 119.364 120.400 -1.800 0.000 2.178 30 D HA 0.072 4.712 4.640 -0.000 0.000 0.202 30 D C 0.688 176.713 176.300 -0.458 0.000 0.974 30 D CA 1.495 54.815 54.000 -1.133 0.000 0.841 30 D CB 0.081 40.246 40.800 -1.058 0.000 0.953 30 D HN 0.805 nan 8.370 nan 0.000 0.478 31 G N -1.985 106.604 108.800 -0.352 0.000 2.341 31 G HA2 0.516 4.475 3.960 -0.000 0.000 0.293 31 G HA3 0.516 4.475 3.960 -0.000 0.000 0.293 31 G C -0.211 174.658 174.900 -0.052 0.000 1.298 31 G CA 0.149 45.158 45.100 -0.152 0.000 0.868 31 G HN 0.960 nan 8.290 nan 0.000 0.540 32 G N -1.042 107.748 108.800 -0.016 0.000 2.707 32 G HA2 0.400 4.359 3.960 -0.000 0.000 0.686 32 G HA3 0.400 4.359 3.960 -0.000 0.000 0.686 32 G C -0.838 174.086 174.900 0.039 0.000 1.315 32 G CA 0.261 45.374 45.100 0.022 0.000 0.832 32 G HN 1.383 nan 8.290 nan 0.000 0.573 33 D N 0.292 120.717 120.400 0.042 0.000 2.185 33 D HA 0.684 5.324 4.640 -0.000 0.000 0.247 33 D C 0.883 177.222 176.300 0.066 0.000 1.027 33 D CA 0.834 54.860 54.000 0.044 0.000 0.861 33 D CB 1.475 42.288 40.800 0.022 0.000 1.202 33 D HN 1.825 nan 8.370 nan 0.000 0.453 34 G N 0.245 109.089 108.800 0.073 0.000 2.804 34 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.230 34 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.230 34 G C 0.164 175.167 174.900 0.171 0.000 1.386 34 G CA -0.654 44.495 45.100 0.083 0.000 0.875 34 G HN 0.534 nan 8.290 nan 0.000 0.557 35 L N -0.028 121.282 121.223 0.145 0.000 2.627 35 L HA 0.230 4.570 4.340 -0.000 0.000 0.232 35 L C 1.540 178.443 176.870 0.056 0.000 1.150 35 L CA 0.776 55.784 54.840 0.282 0.000 0.917 35 L CB 0.017 42.180 42.059 0.174 0.000 1.104 35 L HN 0.590 nan 8.230 nan 0.000 0.445 36 D N -0.629 119.752 120.400 -0.030 0.000 2.500 36 D HA 0.071 4.711 4.640 -0.000 0.000 0.218 36 D C 1.629 177.871 176.300 -0.097 0.000 1.140 36 D CA 0.415 54.380 54.000 -0.059 0.000 0.830 36 D CB 0.823 41.605 40.800 -0.030 0.000 1.055 36 D HN 0.111 nan 8.370 nan 0.000 0.512 37 G N -0.079 108.672 108.800 -0.082 0.000 3.277 37 G HA2 0.226 4.185 3.960 -0.000 0.000 0.243 37 G HA3 0.226 4.185 3.960 -0.000 0.000 0.243 37 G C 0.264 175.176 174.900 0.019 0.000 1.107 37 G CA -0.349 44.734 45.100 -0.029 0.000 0.771 37 G HN 0.174 nan 8.290 nan 0.000 0.544 38 F N -1.096 118.912 119.950 0.096 0.000 2.408 38 F HA 0.761 5.288 4.527 -0.000 0.000 0.325 38 F C 1.146 177.039 175.800 0.155 0.000 1.082 38 F CA -1.386 56.622 58.000 0.012 0.000 1.032 38 F CB 1.165 40.090 39.000 -0.124 0.000 1.259 38 F HN -0.118 nan 8.300 nan 0.000 0.503 39 G N 0.196 109.194 108.800 0.329 0.000 2.459 39 G HA2 0.097 4.057 3.960 -0.000 0.000 0.213 39 G HA3 0.097 4.057 3.960 -0.000 0.000 0.213 39 G C -0.403 174.787 174.900 0.484 0.000 1.155 39 G CA 0.190 45.545 45.100 0.425 0.000 0.811 39 G HN 0.833 nan 8.290 nan 0.000 0.534 40 W N -1.110 120.332 121.300 0.236 0.000 3.213 40 W HA 0.797 5.457 4.660 -0.000 0.000 0.318 40 W C -1.393 174.938 176.519 -0.314 0.000 1.248 40 W CA -1.372 55.984 57.345 0.019 0.000 1.187 40 W CB 1.027 30.342 29.460 -0.243 0.000 1.403 40 W HN -0.025 nan 8.180 nan 0.000 0.556 41 R N 2.559 122.955 120.500 -0.173 0.000 2.584 41 R HA 0.643 4.983 4.340 -0.000 0.000 0.276 41 R C -2.155 173.946 176.300 -0.333 0.000 1.046 41 R CA -0.766 55.011 56.100 -0.538 0.000 0.906 41 R CB 2.576 31.965 30.300 -1.519 0.000 1.215 41 R HN 0.707 nan 8.270 nan 0.000 0.449 42 L N 3.447 124.509 121.223 -0.269 0.000 2.365 42 L HA 0.634 4.974 4.340 -0.000 0.000 0.273 42 L C -0.955 175.640 176.870 -0.459 0.000 1.000 42 L CA -0.344 54.238 54.840 -0.430 0.000 0.819 42 L CB 2.086 43.935 42.059 -0.349 0.000 1.284 42 L HN 1.014 nan 8.230 nan 0.000 0.418 43 S N 3.683 119.054 115.700 -0.549 0.000 2.656 43 S HA 0.668 5.138 4.470 -0.000 0.000 0.273 43 S C -1.047 173.338 174.600 -0.357 0.000 1.168 43 S CA -0.822 57.133 58.200 -0.409 0.000 0.817 43 S CB 2.080 65.079 63.200 -0.336 0.000 1.146 43 S HN 0.421 nan 8.310 nan 0.000 0.475 44 I N 1.176 121.630 120.570 -0.194 0.000 2.418 44 I HA 0.690 4.860 4.170 -0.000 0.000 0.287 44 I C -0.025 176.067 176.117 -0.043 0.000 1.008 44 I CA -0.665 60.592 61.300 -0.073 0.000 1.104 44 I CB 1.659 39.682 38.000 0.039 0.000 1.264 44 I HN 0.962 nan 8.210 nan 0.000 0.438 45 A N 5.292 128.088 122.820 -0.041 0.000 2.337 45 A HA 0.639 4.959 4.320 -0.000 0.000 0.331 45 A C -1.048 176.543 177.584 0.012 0.000 1.137 45 A CA -0.636 51.380 52.037 -0.034 0.000 0.807 45 A CB 1.078 20.021 19.000 -0.096 0.000 1.250 45 A HN 0.633 nan 8.150 nan 0.000 0.468 46 D N 1.153 121.565 120.400 0.019 0.000 2.256 46 D HA 0.452 5.092 4.640 -0.000 0.000 0.240 46 D C -1.113 175.207 176.300 0.032 0.000 1.062 46 D CA 0.064 54.087 54.000 0.039 0.000 0.832 46 D CB 1.935 42.762 40.800 0.046 0.000 1.135 46 D HN 0.160 nan 8.370 nan 0.000 0.484 47 V N 2.180 122.122 119.914 0.046 0.000 2.326 47 V HA 0.388 4.508 4.120 -0.000 0.000 0.281 47 V C 1.107 177.232 176.094 0.052 0.000 1.015 47 V CA -0.484 61.854 62.300 0.063 0.000 0.823 47 V CB 1.591 33.478 31.823 0.107 0.000 1.009 47 V HN 0.748 nan 8.190 nan 0.000 0.436 48 G N 3.807 112.633 108.800 0.044 0.000 2.921 48 G HA2 0.271 4.231 3.960 -0.000 0.000 0.213 48 G HA3 0.271 4.231 3.960 -0.000 0.000 0.213 48 G C 0.268 175.185 174.900 0.029 0.000 1.143 48 G CA 0.046 45.167 45.100 0.034 0.000 0.764 48 G HN 0.619 nan 8.290 nan 0.000 0.542 49 E N 0.025 120.244 120.200 0.033 0.000 2.356 49 E HA 0.433 4.783 4.350 -0.000 0.000 0.275 49 E C -0.958 175.650 176.600 0.014 0.000 0.904 49 E CA -0.634 55.781 56.400 0.025 0.000 0.757 49 E CB 2.011 31.729 29.700 0.030 0.000 1.232 49 E HN -0.002 nan 8.360 nan 0.000 0.442 50 S N 0.600 116.298 115.700 -0.003 0.000 2.579 50 S HA 0.636 5.106 4.470 -0.000 0.000 0.275 50 S C 0.191 174.757 174.600 -0.057 0.000 1.345 50 S CA 0.281 58.441 58.200 -0.066 0.000 1.031 50 S CB 0.998 64.197 63.200 -0.003 0.000 0.892 50 S HN 0.698 nan 8.310 nan 0.000 0.529 51 G N 0.112 108.762 108.800 -0.251 0.000 2.315 51 G HA2 0.485 4.445 3.960 -0.000 0.000 0.294 51 G HA3 0.485 4.445 3.960 -0.000 0.000 0.294 51 G C -0.571 174.213 174.900 -0.194 0.000 1.300 51 G CA -0.421 44.624 45.100 -0.092 0.000 0.843 51 G HN 0.902 nan 8.290 nan 0.000 0.527 52 G N -1.122 107.702 108.800 0.040 0.000 2.507 52 G HA2 0.565 4.525 3.960 -0.000 0.000 0.271 52 G HA3 0.565 4.525 3.960 -0.000 0.000 0.271 52 G C -0.507 174.555 174.900 0.270 0.000 1.189 52 G CA -0.599 44.543 45.100 0.071 0.000 0.859 52 G HN 0.478 nan 8.290 nan 0.000 0.542 53 F N 0.473 120.442 119.950 0.033 0.000 2.404 53 F HA 0.286 4.813 4.527 -0.000 0.000 0.339 53 F C 1.167 177.039 175.800 0.120 0.000 1.105 53 F CA -0.876 57.181 58.000 0.095 0.000 1.087 53 F CB 1.920 41.010 39.000 0.150 0.000 1.143 53 F HN 0.345 nan 8.300 nan 0.000 0.491 54 S N 1.722 117.576 115.700 0.256 0.000 2.579 54 S HA 0.307 4.777 4.470 -0.000 0.000 0.275 54 S C 0.307 174.993 174.600 0.144 0.000 1.345 54 S CA -0.523 57.741 58.200 0.107 0.000 1.031 54 S CB 0.887 64.064 63.200 -0.038 0.000 0.892 54 S HN 0.783 nan 8.310 nan 0.000 0.529 55 G N 1.088 109.917 108.800 0.047 0.000 2.448 55 G HA2 0.562 4.522 3.960 -0.000 0.000 0.285 55 G HA3 0.562 4.522 3.960 -0.000 0.000 0.285 55 G C -1.146 173.719 174.900 -0.059 0.000 1.176 55 G CA -0.402 44.764 45.100 0.110 0.000 0.852 55 G HN 0.587 nan 8.290 nan 0.000 0.530 56 F N 1.476 121.500 119.950 0.123 0.000 2.531 56 F HA 0.459 4.986 4.527 -0.000 0.000 0.333 56 F C 0.921 176.855 175.800 0.224 0.000 1.292 56 F CA -0.818 57.279 58.000 0.162 0.000 1.184 56 F CB 1.067 40.117 39.000 0.085 0.000 1.426 56 F HN 0.646 nan 8.300 nan 0.000 0.559 57 A N 0.938 123.883 122.820 0.208 0.000 2.566 57 A HA 0.382 4.702 4.320 -0.000 0.000 0.245 57 A C 1.482 179.073 177.584 0.011 0.000 1.056 57 A CA 1.185 53.281 52.037 0.097 0.000 0.757 57 A CB -0.513 18.500 19.000 0.022 0.000 0.979 57 A HN 1.522 nan 8.150 nan 0.000 0.508 58 G N 1.068 109.838 108.800 -0.050 0.000 2.225 58 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.254 58 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.254 58 G C 0.073 174.807 174.900 -0.277 0.000 0.988 58 G CA 0.704 45.684 45.100 -0.201 0.000 0.625 58 G HN 0.853 nan 8.290 nan 0.000 0.527 59 Y N 0.169 120.432 120.300 -0.062 0.000 2.403 59 Y HA 0.665 5.214 4.550 -0.000 0.000 0.323 59 Y C 0.592 176.345 175.900 -0.244 0.000 1.226 59 Y CA -0.685 57.332 58.100 -0.137 0.000 1.235 59 Y CB 1.317 39.740 38.460 -0.061 0.000 1.248 59 Y HN 0.172 nan 8.280 nan 0.000 0.489 60 Q N 2.301 121.943 119.800 -0.263 0.000 2.241 60 Q HA 0.472 4.812 4.340 -0.000 0.000 0.254 60 Q C -1.351 174.381 176.000 -0.447 0.000 0.917 60 Q CA -0.541 54.988 55.803 -0.456 0.000 0.919 60 Q CB 0.942 29.187 28.738 -0.821 0.000 1.237 60 Q HN 0.622 nan 8.270 nan 0.000 0.434 61 R N 3.480 123.680 120.500 -0.499 0.000 2.670 61 R HA 0.657 4.997 4.340 -0.000 0.000 0.289 61 R C -0.734 175.315 176.300 -0.418 0.000 0.965 61 R CA -0.766 54.989 56.100 -0.575 0.000 0.899 61 R CB 1.599 31.259 30.300 -1.067 0.000 1.173 61 R HN 0.653 nan 8.270 nan 0.000 0.456 62 I N 3.575 124.017 120.570 -0.214 0.000 2.478 62 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 62 I C -0.669 175.459 176.117 0.018 0.000 1.042 62 I CA -0.629 60.642 61.300 -0.048 0.000 1.067 62 I CB 2.056 40.050 38.000 -0.009 0.000 1.233 62 I HN 0.478 nan 8.210 nan 0.000 0.431 63 I N 4.472 125.176 120.570 0.223 0.000 2.693 63 I HA 0.595 4.765 4.170 -0.000 0.000 0.303 63 I C -0.759 175.544 176.117 0.309 0.000 1.025 63 I CA -0.067 61.390 61.300 0.261 0.000 1.086 63 I CB 1.952 40.213 38.000 0.435 0.000 1.268 63 I HN 0.518 nan 8.210 nan 0.000 0.440 64 S N 5.451 121.327 115.700 0.292 0.000 2.575 64 S HA 0.332 4.802 4.470 -0.000 0.000 0.278 64 S C -0.874 173.829 174.600 0.171 0.000 1.139 64 S CA -0.546 57.827 58.200 0.288 0.000 0.954 64 S CB 1.876 65.416 63.200 0.566 0.000 1.054 64 S HN 0.570 nan 8.310 nan 0.000 0.483 65 V N 4.691 124.632 119.914 0.045 0.000 2.649 65 V HA 0.474 4.594 4.120 -0.000 0.000 0.292 65 V C 0.275 176.327 176.094 -0.071 0.000 1.055 65 V CA 0.017 62.322 62.300 0.009 0.000 1.023 65 V CB 0.484 32.296 31.823 -0.019 0.000 0.992 65 V HN 0.956 nan 8.190 nan 0.000 0.480 66 L N 2.953 124.168 121.223 -0.012 0.000 2.269 66 L HA 0.465 4.805 4.340 -0.000 0.000 0.200 66 L C 0.993 177.841 176.870 -0.037 0.000 1.069 66 L CA 0.504 55.323 54.840 -0.034 0.000 0.804 66 L CB 0.058 42.175 42.059 0.096 0.000 0.987 66 L HN 0.769 nan 8.230 nan 0.000 0.468 67 E N -1.102 119.104 120.200 0.009 0.000 2.383 67 E HA 0.577 4.927 4.350 -0.000 0.000 0.275 67 E C -0.731 175.870 176.600 0.003 0.000 0.918 67 E CA -0.369 56.037 56.400 0.010 0.000 0.764 67 E CB 2.531 32.266 29.700 0.058 0.000 1.252 67 E HN 0.101 nan 8.360 nan 0.000 0.449 68 G N -0.177 108.619 108.800 -0.007 0.000 2.603 68 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 68 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 68 G C 0.488 175.373 174.900 -0.024 0.000 1.286 68 G CA -0.442 44.653 45.100 -0.008 0.000 0.871 68 G HN 0.730 nan 8.290 nan 0.000 0.568 69 G N -0.379 108.408 108.800 -0.022 0.000 2.625 69 G HA2 0.571 4.531 3.960 -0.000 0.000 0.214 69 G HA3 0.571 4.531 3.960 -0.000 0.000 0.214 69 G C 1.563 176.438 174.900 -0.042 0.000 1.132 69 G CA 1.857 46.939 45.100 -0.031 0.000 0.782 69 G HN 2.662 nan 8.290 nan 0.000 0.538 73 L N 4.273 125.247 121.223 -0.415 0.000 2.296 73 L HA 0.563 4.902 4.340 -0.000 0.000 0.286 73 L C 0.093 176.775 176.870 -0.314 0.000 1.023 73 L CA -0.825 53.740 54.840 -0.458 0.000 0.812 73 L CB 1.729 43.409 42.059 -0.632 0.000 1.223 73 L HN 0.483 nan 8.230 nan 0.000 0.421 74 R N 2.965 123.339 120.500 -0.210 0.000 2.198 74 R HA 0.500 4.840 4.340 -0.000 0.000 0.339 74 R C -1.393 174.851 176.300 -0.093 0.000 1.020 74 R CA -0.411 55.627 56.100 -0.105 0.000 0.864 74 R CB 0.990 31.266 30.300 -0.040 0.000 1.105 74 R HN 0.425 nan 8.270 nan 0.000 0.463 75 V N 5.470 125.360 119.914 -0.040 0.000 2.334 75 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 75 V C -0.363 175.756 176.094 0.041 0.000 1.016 75 V CA -0.708 61.600 62.300 0.013 0.000 0.832 75 V CB 1.413 33.293 31.823 0.095 0.000 0.999 75 V HN 0.969 nan 8.190 nan 0.000 0.439 76 D N 4.596 125.020 120.400 0.040 0.000 2.689 76 D HA -0.207 4.433 4.640 -0.000 0.000 0.237 76 D C 1.346 177.658 176.300 0.021 0.000 1.148 76 D CA 1.606 55.628 54.000 0.038 0.000 0.656 76 D CB -1.049 39.781 40.800 0.051 0.000 1.050 76 D HN 1.358 nan 8.370 nan 0.000 0.426 77 G N -1.271 107.532 108.800 0.005 0.000 2.253 77 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.251 77 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.251 77 G C 0.426 175.322 174.900 -0.007 0.000 0.998 77 G CA 0.566 45.662 45.100 -0.007 0.000 0.621 77 G HN 1.286 nan 8.290 nan 0.000 0.524 78 A N 0.541 123.365 122.820 0.005 0.000 2.260 78 A HA 0.675 4.995 4.320 -0.000 0.000 0.308 78 A C 0.160 177.740 177.584 -0.007 0.000 1.254 78 A CA -0.196 51.846 52.037 0.009 0.000 0.874 78 A CB 0.478 19.499 19.000 0.035 0.000 1.153 78 A HN 0.396 nan 8.150 nan 0.000 0.527 79 E N 1.947 122.132 120.200 -0.025 0.000 2.290 79 E HA 0.269 4.619 4.350 -0.000 0.000 0.277 79 E C 0.620 177.180 176.600 -0.067 0.000 1.035 79 E CA -0.113 56.252 56.400 -0.059 0.000 0.873 79 E CB 0.839 30.504 29.700 -0.058 0.000 1.029 79 E HN 0.804 nan 8.360 nan 0.000 0.419 80 S N 2.291 117.901 115.700 -0.149 0.000 2.634 80 S HA 0.483 4.953 4.470 -0.000 0.000 0.261 80 S C 0.304 174.807 174.600 -0.162 0.000 1.271 80 S CA -0.775 57.306 58.200 -0.197 0.000 0.985 80 S CB 1.245 64.066 63.200 -0.632 0.000 0.968 80 S HN 0.523 nan 8.310 nan 0.000 0.568 81 A N 0.847 123.589 122.820 -0.129 0.000 2.272 81 A HA 0.636 4.955 4.320 -0.000 0.000 0.275 81 A C -2.548 174.954 177.584 -0.136 0.000 1.096 81 A CA -1.884 50.099 52.037 -0.090 0.000 0.822 81 A CB -1.051 17.927 19.000 -0.036 0.000 1.088 81 A HN 0.706 nan 8.150 nan 0.000 0.495 82 P HA 0.214 nan 4.420 nan 0.000 0.263 82 P C -1.124 176.109 177.300 -0.112 0.000 1.195 82 P CA 0.576 63.613 63.100 -0.105 0.000 0.762 82 P CB 0.184 31.840 31.700 -0.073 0.000 0.799 83 L N 4.861 126.003 121.223 -0.135 0.000 2.272 83 L HA 0.434 4.773 4.340 -0.000 0.000 0.289 83 L C 0.944 177.757 176.870 -0.095 0.000 1.032 83 L CA -0.645 54.127 54.840 -0.114 0.000 0.810 83 L CB 0.865 42.840 42.059 -0.140 0.000 1.205 83 L HN 0.276 nan 8.230 nan 0.000 0.422 84 R N 1.952 122.393 120.500 -0.098 0.000 2.810 84 R HA 0.639 4.979 4.340 -0.000 0.000 0.245 84 R C -0.215 175.979 176.300 -0.176 0.000 1.168 84 R CA -1.045 54.983 56.100 -0.120 0.000 1.096 84 R CB 0.953 31.184 30.300 -0.115 0.000 1.259 84 R HN 0.632 nan 8.270 nan 0.000 0.518 85 A N 1.194 123.882 122.820 -0.220 0.000 2.584 85 A HA -0.032 4.287 4.320 -0.000 0.000 0.239 85 A C 0.291 177.545 177.584 -0.550 0.000 1.043 85 A CA 0.521 52.349 52.037 -0.349 0.000 0.756 85 A CB -0.335 18.453 19.000 -0.352 0.000 0.963 85 A HN 0.723 nan 8.150 nan 0.000 0.511 86 R N 0.176 120.220 120.500 -0.759 0.000 3.758 86 R HA -0.179 4.160 4.340 -0.000 0.000 0.299 86 R C -0.603 175.295 176.300 -0.670 0.000 1.182 86 R CA 1.468 56.803 56.100 -1.274 0.000 0.809 86 R CB -1.847 27.356 30.300 -1.827 0.000 1.249 86 R HN 0.895 nan 8.270 nan 0.000 0.497 87 Q N 0.450 120.078 119.800 -0.287 0.000 2.509 87 Q HA 0.516 4.856 4.340 -0.000 0.000 0.236 87 Q C -0.093 175.967 176.000 0.101 0.000 1.073 87 Q CA -0.148 55.615 55.803 -0.067 0.000 0.867 87 Q CB 1.721 30.424 28.738 -0.058 0.000 1.181 87 Q HN 0.332 nan 8.270 nan 0.000 0.526 88 A N 2.597 125.545 122.820 0.214 0.000 2.462 88 A HA 0.347 4.667 4.320 -0.000 0.000 0.243 88 A C -0.843 176.922 177.584 0.301 0.000 1.076 88 A CA 0.215 52.430 52.037 0.296 0.000 0.773 88 A CB 0.116 19.300 19.000 0.306 0.000 1.010 88 A HN 0.663 nan 8.150 nan 0.000 0.493 89 F N 1.960 122.008 119.950 0.163 0.000 2.557 89 F HA 0.602 5.129 4.527 -0.000 0.000 0.316 89 F C 0.016 175.965 175.800 0.248 0.000 1.141 89 F CA -0.464 57.640 58.000 0.174 0.000 0.922 89 F CB 1.478 40.570 39.000 0.153 0.000 1.194 89 F HN 0.762 nan 8.300 nan 0.000 0.443 90 A N 6.386 128.941 122.820 -0.441 0.000 2.305 90 A HA 0.834 5.154 4.320 -0.000 0.000 0.322 90 A C -1.466 175.922 177.584 -0.327 0.000 1.187 90 A CA -0.366 51.506 52.037 -0.276 0.000 0.825 90 A CB 0.359 19.253 19.000 -0.176 0.000 1.164 90 A HN 0.971 nan 8.150 nan 0.000 0.498 91 F N 0.099 119.901 119.950 -0.247 0.000 2.713 91 F HA 0.716 5.242 4.527 -0.000 0.000 0.311 91 F C -0.303 175.480 175.800 -0.030 0.000 1.141 91 F CA -0.789 57.136 58.000 -0.126 0.000 0.939 91 F CB 1.100 40.116 39.000 0.027 0.000 1.325 91 F HN 0.469 nan 8.300 nan 0.000 0.453 92 S N 0.213 115.981 115.700 0.113 0.000 2.565 92 S HA 0.457 4.927 4.470 -0.000 0.000 0.274 92 S C 1.118 175.780 174.600 0.104 0.000 1.309 92 S CA 0.094 58.306 58.200 0.020 0.000 1.043 92 S CB 0.975 64.209 63.200 0.057 0.000 0.939 92 S HN 1.199 nan 8.310 nan 0.000 0.504 93 G N 2.569 111.395 108.800 0.044 0.000 2.559 93 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.216 93 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.216 93 G C 0.764 175.789 174.900 0.208 0.000 1.126 93 G CA 0.251 45.466 45.100 0.192 0.000 0.778 93 G HN 0.760 nan 8.290 nan 0.000 0.543 94 D N 0.167 120.651 120.400 0.140 0.000 2.347 94 D HA 0.078 4.717 4.640 -0.000 0.000 0.213 94 D C 1.219 177.596 176.300 0.129 0.000 0.985 94 D CA 0.227 54.292 54.000 0.109 0.000 0.879 94 D CB 0.320 41.156 40.800 0.059 0.000 0.919 94 D HN 0.117 nan 8.370 nan 0.000 0.526 95 S N 0.608 116.418 115.700 0.183 0.000 2.603 95 S HA 0.135 4.605 4.470 -0.000 0.000 0.268 95 S C 0.346 175.052 174.600 0.177 0.000 1.317 95 S CA -0.397 57.911 58.200 0.180 0.000 1.012 95 S CB 1.339 64.677 63.200 0.231 0.000 0.926 95 S HN 0.039 nan 8.310 nan 0.000 0.539 96 E N 1.254 121.527 120.200 0.121 0.000 2.167 96 E HA 0.392 4.741 4.350 -0.000 0.000 0.284 96 E C -1.188 175.458 176.600 0.077 0.000 1.016 96 E CA -0.375 56.086 56.400 0.100 0.000 0.817 96 E CB 1.145 30.884 29.700 0.066 0.000 1.080 96 E HN 0.184 nan 8.360 nan 0.000 0.397 97 V N 3.630 123.588 119.914 0.073 0.000 2.604 97 V HA 0.217 4.337 4.120 -0.000 0.000 0.305 97 V C -0.305 175.712 176.094 -0.129 0.000 1.043 97 V CA -0.853 61.409 62.300 -0.064 0.000 0.888 97 V CB 1.758 33.506 31.823 -0.124 0.000 0.995 97 V HN 0.674 nan 8.190 nan 0.000 0.429 98 H N 3.575 122.474 119.070 -0.285 0.000 2.529 98 H HA 0.448 5.004 4.556 -0.000 0.000 0.348 98 H C -1.224 173.832 175.328 -0.453 0.000 1.079 98 H CA -0.408 55.465 56.048 -0.293 0.000 1.198 98 H CB 1.869 31.531 29.762 -0.167 0.000 1.521 98 H HN 0.810 nan 8.280 nan 0.000 0.514 99 C N 5.350 123.970 119.300 -1.133 0.000 2.281 99 C HA 0.505 4.965 4.460 -0.000 0.000 0.325 99 C C -0.102 174.488 174.990 -0.666 0.000 1.282 99 C CA -0.089 58.410 59.018 -0.866 0.000 1.640 99 C CB -0.324 26.890 27.740 -0.877 0.000 2.288 99 C HN 0.858 nan 8.230 nan 0.000 0.507 100 T N 7.752 122.113 114.554 -0.322 0.000 2.756 100 T HA 0.375 4.725 4.350 -0.000 0.000 0.290 100 T C -0.149 174.488 174.700 -0.105 0.000 0.985 100 T CA -0.106 61.925 62.100 -0.115 0.000 0.955 100 T CB 0.553 69.422 68.868 0.002 0.000 0.930 100 T HN 0.605 nan 8.240 nan 0.000 0.451 101 L N 4.585 125.767 121.223 -0.070 0.000 2.360 101 L HA 0.282 4.622 4.340 -0.000 0.000 0.276 101 L C 1.581 178.429 176.870 -0.036 0.000 1.121 101 L CA -0.440 54.372 54.840 -0.046 0.000 0.845 101 L CB 0.628 42.674 42.059 -0.022 0.000 1.143 101 L HN 0.631 nan 8.230 nan 0.000 0.452 102 L N 1.760 122.958 121.223 -0.041 0.000 2.072 102 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 102 L C 0.418 177.273 176.870 -0.025 0.000 1.079 102 L CA 1.157 55.975 54.840 -0.037 0.000 0.752 102 L CB -0.091 41.941 42.059 -0.045 0.000 0.906 102 L HN 0.707 nan 8.230 nan 0.000 0.436 103 D N -0.421 119.967 120.400 -0.021 0.000 3.036 103 D HA 0.395 5.035 4.640 -0.000 0.000 0.244 103 D C -0.166 176.128 176.300 -0.009 0.000 1.337 103 D CA 0.768 54.760 54.000 -0.014 0.000 0.829 103 D CB 0.191 40.982 40.800 -0.016 0.000 1.478 103 D HN 0.304 nan 8.370 nan 0.000 0.570 104 G N 0.818 109.615 108.800 -0.005 0.000 2.710 104 G HA2 0.389 4.349 3.960 -0.000 0.000 0.668 104 G HA3 0.389 4.349 3.960 -0.000 0.000 0.668 104 G C 0.172 175.075 174.900 0.006 0.000 1.320 104 G CA -0.222 44.879 45.100 0.002 0.000 0.860 104 G HN 0.920 nan 8.290 nan 0.000 0.538 105 A N -0.485 122.343 122.820 0.013 0.000 2.507 105 A HA 0.635 4.955 4.320 -0.000 0.000 0.235 105 A C 0.910 178.507 177.584 0.023 0.000 1.070 105 A CA 1.065 53.115 52.037 0.021 0.000 0.768 105 A CB -0.231 18.785 19.000 0.026 0.000 1.011 105 A HN 2.161 nan 8.150 nan 0.000 0.502 106 I N -1.919 118.670 120.570 0.032 0.000 3.191 106 I HA 0.750 4.920 4.170 -0.000 0.000 0.313 106 I C -0.628 175.520 176.117 0.052 0.000 1.193 106 I CA -1.232 60.089 61.300 0.035 0.000 0.968 106 I CB 2.064 40.081 38.000 0.029 0.000 1.262 106 I HN 0.494 nan 8.210 nan 0.000 0.456 107 R N 1.885 122.422 120.500 0.061 0.000 2.599 107 R HA 0.504 4.844 4.340 -0.000 0.000 0.295 107 R C -1.699 174.648 176.300 0.078 0.000 0.963 107 R CA -0.618 55.530 56.100 0.081 0.000 0.883 107 R CB 2.279 32.652 30.300 0.122 0.000 1.171 107 R HN 0.900 nan 8.270 nan 0.000 0.450 108 D N 0.365 120.809 120.400 0.074 0.000 2.533 108 D HA 0.391 5.031 4.640 -0.000 0.000 0.247 108 D C -1.117 175.249 176.300 0.110 0.000 1.056 108 D CA -0.576 53.481 54.000 0.094 0.000 1.054 108 D CB 0.991 41.843 40.800 0.088 0.000 1.400 108 D HN 0.251 nan 8.370 nan 0.000 0.533 109 F N 0.479 120.394 119.950 -0.058 0.000 2.493 109 F HA 0.513 5.040 4.527 -0.000 0.000 0.329 109 F C -1.255 174.465 175.800 -0.133 0.000 1.126 109 F CA -0.617 57.274 58.000 -0.180 0.000 0.937 109 F CB 1.418 40.321 39.000 -0.161 0.000 1.146 109 F HN 0.249 nan 8.300 nan 0.000 0.442 110 N N 6.810 125.127 118.700 -0.639 0.000 2.296 110 N HA 0.420 5.160 4.740 -0.000 0.000 0.294 110 N C -1.890 173.200 175.510 -0.699 0.000 1.033 110 N CA -0.545 52.189 53.050 -0.525 0.000 0.839 110 N CB 2.884 41.138 38.487 -0.387 0.000 1.395 110 N HN 0.614 nan 8.380 nan 0.000 0.479 111 L N 3.968 124.884 121.223 -0.511 0.000 2.333 111 L HA 0.609 4.949 4.340 -0.000 0.000 0.280 111 L C -1.097 175.611 176.870 -0.270 0.000 1.004 111 L CA -0.577 54.017 54.840 -0.411 0.000 0.820 111 L CB 1.103 42.969 42.059 -0.322 0.000 1.247 111 L HN 0.486 nan 8.230 nan 0.000 0.416 112 I N 5.721 126.141 120.570 -0.250 0.000 2.466 112 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 112 I C -1.262 174.941 176.117 0.144 0.000 1.026 112 I CA -0.684 60.485 61.300 -0.219 0.000 1.078 112 I CB 1.906 39.583 38.000 -0.539 0.000 1.249 112 I HN 0.535 nan 8.210 nan 0.000 0.429 113 Y N 4.082 124.456 120.300 0.124 0.000 2.597 113 Y HA 0.831 5.380 4.550 -0.000 0.000 0.340 113 Y C -0.916 175.254 175.900 0.451 0.000 1.097 113 Y CA -1.446 56.852 58.100 0.331 0.000 1.037 113 Y CB 1.366 39.922 38.460 0.161 0.000 1.305 113 Y HN 0.513 nan 8.280 nan 0.000 0.463 114 A N 4.008 127.141 122.820 0.521 0.000 2.343 114 A HA 0.411 4.731 4.320 -0.000 0.000 0.305 114 A C -1.917 175.798 177.584 0.219 0.000 1.308 114 A CA -1.628 50.518 52.037 0.181 0.000 0.949 114 A CB -0.169 18.915 19.000 0.139 0.000 1.148 114 A HN 0.681 nan 8.150 nan 0.000 0.545 115 P HA -0.141 nan 4.420 nan 0.000 0.223 115 P C 0.882 178.249 177.300 0.111 0.000 1.151 115 P CA 0.947 64.104 63.100 0.096 0.000 0.787 115 P CB 0.223 31.872 31.700 -0.086 0.000 0.788 116 R N 0.045 120.568 120.500 0.038 0.000 2.313 116 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 116 R C 1.876 178.183 176.300 0.013 0.000 0.958 116 R CA 0.399 56.508 56.100 0.016 0.000 1.047 116 R CB 0.006 30.292 30.300 -0.022 0.000 0.955 116 R HN 0.338 nan 8.270 nan 0.000 0.481 117 R N -1.178 119.345 120.500 0.037 0.000 2.521 117 R HA 0.247 4.586 4.340 -0.000 0.000 0.289 117 R C -0.116 176.051 176.300 -0.222 0.000 0.936 117 R CA -0.178 55.872 56.100 -0.085 0.000 1.089 117 R CB 0.688 30.907 30.300 -0.134 0.000 1.348 117 R HN 0.096 nan 8.270 nan 0.000 0.536 118 H N 1.235 120.419 119.070 0.189 0.000 2.877 118 H HA 0.380 4.936 4.556 -0.000 0.000 0.347 118 H C -0.760 174.631 175.328 0.106 0.000 1.042 118 H CA -0.752 55.396 56.048 0.168 0.000 1.276 118 H CB 2.367 32.279 29.762 0.251 0.000 1.681 118 H HN -0.111 nan 8.280 nan 0.000 0.521 119 R N 1.410 121.979 120.500 0.116 0.000 2.349 119 R HA 0.652 4.992 4.340 -0.000 0.000 0.299 119 R C -0.510 175.714 176.300 -0.128 0.000 1.027 119 R CA -0.472 55.643 56.100 0.024 0.000 0.958 119 R CB 1.254 31.566 30.300 0.020 0.000 1.047 119 R HN 0.637 nan 8.270 nan 0.000 0.468 120 A N 3.105 125.774 122.820 -0.252 0.000 2.423 120 A HA 0.696 5.016 4.320 -0.000 0.000 0.304 120 A C -1.015 176.406 177.584 -0.271 0.000 1.104 120 A CA -0.725 51.051 52.037 -0.436 0.000 0.757 120 A CB 1.766 20.161 19.000 -1.008 0.000 1.313 120 A HN 0.732 nan 8.150 nan 0.000 0.423 121 R N 0.619 120.951 120.500 -0.280 0.000 2.604 121 R HA 0.693 5.033 4.340 -0.000 0.000 0.281 121 R C -2.389 173.764 176.300 -0.245 0.000 1.020 121 R CA -0.535 55.439 56.100 -0.209 0.000 0.899 121 R CB 1.660 31.850 30.300 -0.183 0.000 1.205 121 R HN 0.780 nan 8.270 nan 0.000 0.450 122 L N 3.232 124.337 121.223 -0.197 0.000 2.470 122 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 122 L C -1.730 175.032 176.870 -0.179 0.000 0.964 122 L CA -0.260 54.453 54.840 -0.212 0.000 0.839 122 L CB 1.956 43.916 42.059 -0.165 0.000 1.276 122 L HN 0.769 nan 8.230 nan 0.000 0.403 123 Q N 3.834 123.484 119.800 -0.250 0.000 2.268 123 Q HA 0.308 4.648 4.340 -0.000 0.000 0.266 123 Q C -2.073 173.823 176.000 -0.173 0.000 1.006 123 Q CA -0.593 55.117 55.803 -0.154 0.000 0.824 123 Q CB 1.593 30.238 28.738 -0.154 0.000 1.306 123 Q HN 0.681 nan 8.270 nan 0.000 0.424 124 W N 4.458 125.783 121.300 0.042 0.000 2.287 124 W HA 0.494 5.154 4.660 -0.000 0.000 0.313 124 W C -0.538 176.144 176.519 0.271 0.000 1.267 124 W CA -0.140 57.293 57.345 0.148 0.000 1.201 124 W CB 0.676 30.186 29.460 0.084 0.000 1.196 124 W HN 0.437 nan 8.180 nan 0.000 0.536 125 L N 3.498 125.033 121.223 0.519 0.000 2.422 125 L HA 0.530 4.869 4.340 -0.000 0.000 0.264 125 L C -0.237 176.655 176.870 0.036 0.000 0.984 125 L CA -1.320 53.660 54.840 0.233 0.000 0.819 125 L CB 2.282 44.370 42.059 0.049 0.000 1.330 125 L HN 0.284 nan 8.230 nan 0.000 0.410 126 R N 1.808 122.052 120.500 -0.427 0.000 2.246 126 R HA 0.527 4.867 4.340 -0.000 0.000 0.332 126 R C -1.260 174.814 176.300 -0.376 0.000 0.974 126 R CA -0.558 55.038 56.100 -0.840 0.000 0.837 126 R CB 1.367 30.750 30.300 -1.527 0.000 1.145 126 R HN 0.423 nan 8.270 nan 0.000 0.467 127 V N 4.937 124.710 119.914 -0.235 0.000 2.427 127 V HA 0.112 4.231 4.120 -0.000 0.000 0.268 127 V C -0.093 175.926 176.094 -0.124 0.000 1.046 127 V CA 0.120 62.352 62.300 -0.113 0.000 0.970 127 V CB 1.053 32.847 31.823 -0.049 0.000 1.001 127 V HN 0.793 nan 8.190 nan 0.000 0.476 128 E N 4.116 124.262 120.200 -0.090 0.000 2.346 128 E HA 0.551 4.901 4.350 -0.000 0.000 0.239 128 E C 0.909 177.493 176.600 -0.026 0.000 0.943 128 E CA 0.281 56.640 56.400 -0.068 0.000 0.751 128 E CB 1.281 30.934 29.700 -0.078 0.000 1.241 128 E HN 0.865 nan 8.360 nan 0.000 0.423 129 G N 3.346 112.142 108.800 -0.007 0.000 5.353 129 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.283 129 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.283 129 G C 0.227 175.136 174.900 0.014 0.000 1.457 129 G CA 0.451 45.559 45.100 0.013 0.000 0.951 129 G HN 0.533 nan 8.290 nan 0.000 0.731 130 E N -0.210 119.997 120.200 0.013 0.000 2.390 130 E HA 0.550 4.900 4.350 -0.000 0.000 0.280 130 E C -1.628 174.995 176.600 0.039 0.000 0.992 130 E CA -0.498 55.914 56.400 0.021 0.000 0.790 130 E CB 1.832 31.544 29.700 0.019 0.000 1.248 130 E HN 1.331 nan 8.360 nan 0.000 0.447 131 L N 0.920 122.181 121.223 0.064 0.000 2.518 131 L HA 0.769 5.109 4.340 -0.000 0.000 0.257 131 L C -1.675 175.291 176.870 0.160 0.000 0.980 131 L CA -0.638 54.271 54.840 0.115 0.000 0.837 131 L CB 1.949 44.081 42.059 0.121 0.000 1.410 131 L HN 0.593 nan 8.230 nan 0.000 0.410 132 D N -0.323 120.215 120.400 0.230 0.000 2.615 132 D HA 0.665 5.305 4.640 -0.000 0.000 0.267 132 D C -1.486 175.076 176.300 0.436 0.000 1.236 132 D CA -0.163 53.976 54.000 0.232 0.000 0.839 132 D CB 1.942 42.838 40.800 0.161 0.000 1.380 132 D HN 0.925 nan 8.370 nan 0.000 0.433 133 W N -0.972 120.446 121.300 0.195 0.000 2.989 133 W HA 0.580 5.240 4.660 -0.000 0.000 0.344 133 W C -1.897 174.732 176.519 0.183 0.000 1.233 133 W CA -0.840 56.628 57.345 0.204 0.000 1.187 133 W CB 0.707 30.264 29.460 0.162 0.000 1.443 133 W HN 0.301 nan 8.180 nan 0.000 0.573 134 H N 0.608 119.869 119.070 0.319 0.000 2.495 134 H HA 0.698 5.254 4.556 -0.000 0.000 0.348 134 H C -0.302 175.239 175.328 0.355 0.000 1.113 134 H CA -0.615 55.536 56.048 0.171 0.000 1.195 134 H CB 1.925 31.707 29.762 0.033 0.000 1.521 134 H HN 0.882 nan 8.280 nan 0.000 0.509 135 G N 0.260 109.315 108.800 0.426 0.000 2.698 135 G HA2 0.204 4.164 3.960 -0.000 0.000 0.293 135 G HA3 0.204 4.164 3.960 -0.000 0.000 0.293 135 G C 0.035 175.109 174.900 0.289 0.000 1.437 135 G CA -0.476 44.868 45.100 0.406 0.000 0.852 135 G HN 0.474 nan 8.290 nan 0.000 0.499 136 T N 0.835 115.515 114.554 0.209 0.000 3.086 136 T HA 0.393 4.742 4.350 -0.000 0.000 0.250 136 T C 1.404 176.195 174.700 0.152 0.000 1.074 136 T CA 0.653 62.845 62.100 0.153 0.000 0.988 136 T CB 0.084 69.015 68.868 0.104 0.000 0.988 136 T HN 1.044 nan 8.240 nan 0.000 0.530 137 A N 1.987 124.913 122.820 0.177 0.000 2.567 137 A HA 0.243 4.563 4.320 -0.000 0.000 0.240 137 A C 1.788 179.463 177.584 0.152 0.000 1.053 137 A CA 0.358 52.475 52.037 0.133 0.000 0.755 137 A CB 0.104 19.166 19.000 0.104 0.000 0.978 137 A HN 0.456 nan 8.150 nan 0.000 0.507 138 S N 1.751 117.518 115.700 0.113 0.000 2.406 138 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 138 S C 0.763 175.439 174.600 0.126 0.000 1.020 138 S CA 1.333 59.607 58.200 0.123 0.000 0.965 138 S CB -0.156 63.111 63.200 0.112 0.000 0.798 138 S HN 0.705 nan 8.310 nan 0.000 0.488 139 T N 2.454 117.052 114.554 0.073 0.000 2.812 139 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 139 T C -1.383 173.264 174.700 -0.090 0.000 0.990 139 T CA -0.519 61.589 62.100 0.012 0.000 0.960 139 T CB 1.618 70.464 68.868 -0.037 0.000 0.948 139 T HN 0.300 nan 8.240 nan 0.000 0.438 140 L N 4.601 125.765 121.223 -0.098 0.000 2.385 140 L HA 0.719 5.058 4.340 -0.000 0.000 0.273 140 L C -1.827 174.895 176.870 -0.246 0.000 0.990 140 L CA -0.620 54.085 54.840 -0.226 0.000 0.821 140 L CB 1.309 43.139 42.059 -0.382 0.000 1.279 140 L HN 0.591 nan 8.230 nan 0.000 0.412 141 L N 5.879 126.931 121.223 -0.284 0.000 2.325 141 L HA 0.512 4.851 4.340 -0.000 0.000 0.281 141 L C -1.049 175.726 176.870 -0.158 0.000 1.004 141 L CA -0.415 54.302 54.840 -0.205 0.000 0.823 141 L CB 1.762 43.660 42.059 -0.268 0.000 1.236 141 L HN 0.477 nan 8.230 nan 0.000 0.415 142 L N 4.848 126.012 121.223 -0.098 0.000 2.318 142 L HA 0.440 4.780 4.340 -0.000 0.000 0.277 142 L C -1.283 175.602 176.870 0.024 0.000 1.008 142 L CA -0.274 54.522 54.840 -0.073 0.000 0.846 142 L CB 1.234 43.233 42.059 -0.100 0.000 1.220 142 L HN 0.441 nan 8.230 nan 0.000 0.423 143 F N 4.765 124.624 119.950 -0.152 0.000 2.410 143 F HA 0.655 5.182 4.527 -0.000 0.000 0.349 143 F C 0.161 175.880 175.800 -0.136 0.000 1.117 143 F CA -0.560 57.354 58.000 -0.143 0.000 1.104 143 F CB 1.409 40.227 39.000 -0.302 0.000 1.122 143 F HN 0.590 nan 8.300 nan 0.000 0.483 144 A N 6.250 128.657 122.820 -0.688 0.000 2.260 144 A HA 0.267 4.587 4.320 -0.000 0.000 0.308 144 A C 0.744 177.888 177.584 -0.734 0.000 1.254 144 A CA -0.474 51.273 52.037 -0.483 0.000 0.874 144 A CB 1.017 19.870 19.000 -0.246 0.000 1.153 144 A HN 0.998 nan 8.150 nan 0.000 0.527 145 Q N 1.790 121.448 119.800 -0.237 0.000 2.123 145 Q HA -0.034 4.306 4.340 -0.000 0.000 0.196 145 Q C 0.365 176.429 176.000 0.106 0.000 0.958 145 Q CA 1.058 56.884 55.803 0.039 0.000 0.841 145 Q CB 0.076 29.013 28.738 0.332 0.000 0.915 145 Q HN 0.876 nan 8.270 nan 0.000 0.455 146 Q N 0.775 120.620 119.800 0.074 0.000 2.215 146 Q HA 0.211 4.551 4.340 -0.000 0.000 0.256 146 Q C -1.235 174.754 176.000 -0.018 0.000 0.972 146 Q CA -0.735 55.096 55.803 0.046 0.000 0.889 146 Q CB 1.469 30.257 28.738 0.083 0.000 1.281 146 Q HN 0.096 nan 8.270 nan 0.000 0.456 147 D N -0.327 120.056 120.400 -0.029 0.000 2.372 147 D HA 0.305 4.945 4.640 -0.000 0.000 0.243 147 D C 0.154 176.420 176.300 -0.057 0.000 1.121 147 D CA 1.314 55.283 54.000 -0.051 0.000 0.898 147 D CB 0.484 41.256 40.800 -0.047 0.000 1.202 147 D HN 0.677 nan 8.370 nan 0.000 0.428 148 G N 1.499 110.252 108.800 -0.078 0.000 2.520 148 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.264 148 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.264 148 G C -0.640 174.190 174.900 -0.118 0.000 1.140 148 G CA -0.039 44.993 45.100 -0.114 0.000 1.012 148 G HN 0.526 nan 8.290 nan 0.000 0.511 149 V N 0.272 120.130 119.914 -0.093 0.000 2.407 149 V HA 0.827 4.947 4.120 -0.000 0.000 0.291 149 V C 0.611 176.667 176.094 -0.064 0.000 1.018 149 V CA -0.305 61.952 62.300 -0.072 0.000 0.842 149 V CB 1.529 33.323 31.823 -0.048 0.000 0.996 149 V HN 1.384 nan 8.190 nan 0.000 0.426 150 A N 6.322 129.103 122.820 -0.065 0.000 2.303 150 A HA 0.921 5.240 4.320 -0.000 0.000 0.317 150 A C -0.617 176.953 177.584 -0.023 0.000 1.149 150 A CA -0.478 51.530 52.037 -0.049 0.000 0.822 150 A CB 0.659 19.623 19.000 -0.060 0.000 1.131 150 A HN 0.774 nan 8.150 nan 0.000 0.493 151 I N 1.238 121.804 120.570 -0.006 0.000 2.498 151 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 151 I C -0.243 175.878 176.117 0.008 0.000 1.032 151 I CA -0.196 61.118 61.300 0.023 0.000 1.073 151 I CB 2.386 40.432 38.000 0.077 0.000 1.251 151 I HN 0.547 nan 8.210 nan 0.000 0.426 152 S N 5.903 121.580 115.700 -0.039 0.000 2.532 152 S HA 0.729 5.199 4.470 -0.000 0.000 0.301 152 S C -0.988 173.481 174.600 -0.218 0.000 1.083 152 S CA -0.547 57.582 58.200 -0.118 0.000 1.025 152 S CB 2.276 65.376 63.200 -0.167 0.000 1.056 152 S HN 0.420 nan 8.310 nan 0.000 0.494 153 L N 3.059 124.096 121.223 -0.310 0.000 2.409 153 L HA 0.474 4.814 4.340 -0.000 0.000 0.272 153 L C -0.305 176.297 176.870 -0.447 0.000 0.980 153 L CA 0.103 54.583 54.840 -0.600 0.000 0.826 153 L CB 1.159 42.773 42.059 -0.742 0.000 1.268 153 L HN 0.638 nan 8.230 nan 0.000 0.407 154 Q N 4.152 123.672 119.800 -0.468 0.000 2.457 154 Q HA -0.232 4.108 4.340 -0.000 0.000 0.283 154 Q C 1.039 176.921 176.000 -0.197 0.000 1.234 154 Q CA 1.203 56.844 55.803 -0.270 0.000 0.877 154 Q CB -2.049 26.555 28.738 -0.223 0.000 1.250 154 Q HN 1.457 nan 8.270 nan 0.000 0.481 155 G N -0.863 107.794 108.800 -0.238 0.000 2.234 155 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 155 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 155 G C 0.091 174.909 174.900 -0.138 0.000 0.987 155 G CA 0.601 45.600 45.100 -0.167 0.000 0.625 155 G HN 0.416 nan 8.290 nan 0.000 0.532 156 Q N 1.086 120.797 119.800 -0.147 0.000 2.296 156 Q HA 0.405 4.745 4.340 -0.000 0.000 0.257 156 Q C -2.613 173.328 176.000 -0.098 0.000 0.942 156 Q CA -1.909 53.829 55.803 -0.107 0.000 0.939 156 Q CB 1.614 30.293 28.738 -0.098 0.000 1.198 156 Q HN 0.181 nan 8.270 nan 0.000 0.429 157 P HA 0.024 nan 4.420 nan 0.000 0.268 157 P C -0.047 177.232 177.300 -0.035 0.000 1.204 157 P CA -0.038 63.031 63.100 -0.052 0.000 0.768 157 P CB 0.724 32.401 31.700 -0.040 0.000 0.842 158 R N 1.877 122.368 120.500 -0.016 0.000 2.476 158 R HA 0.460 4.800 4.340 -0.000 0.000 0.276 158 R C 0.878 177.188 176.300 0.016 0.000 0.941 158 R CA -0.031 56.074 56.100 0.008 0.000 1.088 158 R CB 0.160 30.486 30.300 0.043 0.000 1.216 158 R HN 0.763 nan 8.270 nan 0.000 0.533 159 G N 0.737 109.539 108.800 0.004 0.000 2.353 159 G HA2 0.024 3.984 3.960 -0.000 0.000 0.424 159 G HA3 0.024 3.984 3.960 -0.000 0.000 0.424 159 G C -1.836 173.059 174.900 -0.009 0.000 1.320 159 G CA -0.997 44.103 45.100 0.000 0.000 0.995 159 G HN -0.011 nan 8.290 nan 0.000 0.580 160 Q N -1.147 118.642 119.800 -0.019 0.000 2.394 160 Q HA 0.810 5.149 4.340 -0.000 0.000 0.273 160 Q C -0.682 175.297 176.000 -0.035 0.000 1.089 160 Q CA -0.688 55.093 55.803 -0.036 0.000 0.812 160 Q CB 2.264 30.970 28.738 -0.054 0.000 1.353 160 Q HN 0.519 nan 8.270 nan 0.000 0.438 161 L N 1.259 122.455 121.223 -0.046 0.000 2.317 161 L HA 0.840 5.179 4.340 -0.000 0.000 0.281 161 L C -0.254 176.576 176.870 -0.066 0.000 1.024 161 L CA -0.359 54.451 54.840 -0.050 0.000 0.810 161 L CB 1.506 43.529 42.059 -0.058 0.000 1.240 161 L HN 0.800 nan 8.230 nan 0.000 0.427 162 A N 2.332 125.113 122.820 -0.065 0.000 2.242 162 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 162 A C -0.010 177.524 177.584 -0.082 0.000 1.100 162 A CA -0.233 51.762 52.037 -0.070 0.000 0.860 162 A CB 0.376 19.336 19.000 -0.065 0.000 1.168 162 A HN 0.847 nan 8.150 nan 0.000 0.503 163 A N -0.383 122.386 122.820 -0.084 0.000 2.567 163 A HA 0.374 4.694 4.320 -0.000 0.000 0.240 163 A C 0.664 178.234 177.584 -0.023 0.000 1.053 163 A CA 1.208 53.195 52.037 -0.084 0.000 0.755 163 A CB -1.079 17.839 19.000 -0.136 0.000 0.978 163 A HN 1.330 nan 8.150 nan 0.000 0.507 164 H N -0.569 118.338 119.070 -0.271 0.000 3.641 164 H HA -0.166 4.390 4.556 -0.000 0.000 0.193 164 H C -0.272 175.050 175.328 -0.010 0.000 1.013 164 H CA 0.647 56.582 56.048 -0.188 0.000 1.212 164 H CB -1.010 28.872 29.762 0.200 0.000 1.089 164 H HN 0.807 nan 8.280 nan 0.000 0.339 165 D N 0.268 120.663 120.400 -0.009 0.000 2.360 165 D HA 0.326 4.966 4.640 -0.000 0.000 0.242 165 D C 0.279 176.642 176.300 0.105 0.000 1.184 165 D CA 0.164 54.200 54.000 0.060 0.000 0.930 165 D CB 1.412 42.203 40.800 -0.014 0.000 1.161 165 D HN 0.233 nan 8.370 nan 0.000 0.447 166 C N 1.823 121.251 119.300 0.215 0.000 2.642 166 C HA 0.487 4.947 4.460 -0.000 0.000 0.344 166 C C -0.651 174.421 174.990 0.137 0.000 1.110 166 C CA -0.867 58.279 59.018 0.213 0.000 1.298 166 C CB -0.169 27.795 27.740 0.374 0.000 1.827 166 C HN 0.608 nan 8.230 nan 0.000 0.467 167 L N 5.692 126.955 121.223 0.067 0.000 2.397 167 L HA 0.695 5.035 4.340 -0.000 0.000 0.271 167 L C -0.252 176.639 176.870 0.034 0.000 1.148 167 L CA 0.220 55.088 54.840 0.047 0.000 0.825 167 L CB 0.770 42.835 42.059 0.011 0.000 1.117 167 L HN 0.882 nan 8.230 nan 0.000 0.456 168 C N 5.601 124.940 119.300 0.065 0.000 2.381 168 C HA 0.865 5.325 4.460 -0.000 0.000 0.328 168 C C -0.025 175.023 174.990 0.095 0.000 1.190 168 C CA -0.270 58.789 59.018 0.068 0.000 1.369 168 C CB -0.002 27.811 27.740 0.122 0.000 2.029 168 C HN 0.976 nan 8.230 nan 0.000 0.448 169 A N 5.299 128.171 122.820 0.086 0.000 2.355 169 A HA 0.893 5.213 4.320 -0.000 0.000 0.317 169 A C -0.850 176.821 177.584 0.146 0.000 1.094 169 A CA -0.344 51.787 52.037 0.156 0.000 0.764 169 A CB 0.988 20.157 19.000 0.282 0.000 1.230 169 A HN 0.878 nan 8.150 nan 0.000 0.448 170 E N 0.125 120.418 120.200 0.155 0.000 2.383 170 E HA 0.534 4.884 4.350 -0.000 0.000 0.275 170 E C 0.313 176.994 176.600 0.136 0.000 0.918 170 E CA -0.425 56.070 56.400 0.158 0.000 0.764 170 E CB 1.903 31.712 29.700 0.181 0.000 1.252 170 E HN 1.613 nan 8.360 nan 0.000 0.449 171 G N 1.727 110.607 108.800 0.133 0.000 2.179 171 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 171 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 171 G C 0.113 175.070 174.900 0.095 0.000 1.010 171 G CA 0.194 45.358 45.100 0.107 0.000 0.736 171 G HN 0.309 nan 8.290 nan 0.000 0.513 172 L N -0.338 120.953 121.223 0.114 0.000 2.461 172 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 172 L C 0.889 177.808 176.870 0.080 0.000 1.197 172 L CA 0.261 55.162 54.840 0.101 0.000 0.836 172 L CB 0.647 42.798 42.059 0.153 0.000 1.105 172 L HN 0.257 nan 8.230 nan 0.000 0.477 173 Q N 1.567 121.399 119.800 0.053 0.000 2.356 173 Q HA 0.579 4.919 4.340 -0.000 0.000 0.270 173 Q C 0.011 176.029 176.000 0.031 0.000 1.058 173 Q CA -0.266 55.563 55.803 0.044 0.000 0.802 173 Q CB 2.481 31.239 28.738 0.033 0.000 1.303 173 Q HN 0.861 nan 8.270 nan 0.000 0.444 174 G N 1.261 110.083 108.800 0.038 0.000 2.728 174 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.294 174 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.294 174 G C -0.941 173.984 174.900 0.042 0.000 1.342 174 G CA -0.978 44.140 45.100 0.031 0.000 0.866 174 G HN 0.528 nan 8.290 nan 0.000 0.534 175 L N 1.003 122.250 121.223 0.039 0.000 2.410 175 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 175 L C 0.209 177.092 176.870 0.021 0.000 1.144 175 L CA -0.220 54.658 54.840 0.063 0.000 0.863 175 L CB 0.729 42.828 42.059 0.067 0.000 1.140 175 L HN 0.588 nan 8.230 nan 0.000 0.463 176 Q N 3.940 123.741 119.800 0.001 0.000 2.309 176 Q HA 0.292 4.632 4.340 -0.000 0.000 0.264 176 Q C -0.917 174.889 176.000 -0.323 0.000 1.008 176 Q CA -0.387 55.279 55.803 -0.228 0.000 0.853 176 Q CB 2.184 30.715 28.738 -0.346 0.000 1.314 176 Q HN 0.593 nan 8.270 nan 0.000 0.448 177 H N 1.696 120.384 119.070 -0.637 0.000 2.581 177 H HA 0.328 4.884 4.556 -0.000 0.000 0.308 177 H C -1.222 173.586 175.328 -0.867 0.000 1.040 177 H CA -0.569 55.008 56.048 -0.786 0.000 1.231 177 H CB 0.652 30.031 29.762 -0.638 0.000 1.396 177 H HN 0.512 nan 8.280 nan 0.000 0.467 178 W N 5.259 126.110 121.300 -0.749 0.000 2.478 178 W HA 0.414 5.073 4.660 -0.000 0.000 0.318 178 W C -0.141 175.874 176.519 -0.840 0.000 1.062 178 W CA -0.960 55.831 57.345 -0.922 0.000 1.210 178 W CB 1.302 29.818 29.460 -1.574 0.000 1.325 178 W HN 0.440 nan 8.180 nan 0.000 0.496 179 R N 3.680 123.964 120.500 -0.360 0.000 2.532 179 R HA 0.597 4.936 4.340 -0.000 0.000 0.297 179 R C -1.508 174.734 176.300 -0.097 0.000 0.984 179 R CA -0.544 55.407 56.100 -0.249 0.000 0.884 179 R CB 1.036 31.138 30.300 -0.330 0.000 1.182 179 R HN 0.618 nan 8.270 nan 0.000 0.442 180 L N 3.308 124.524 121.223 -0.011 0.000 2.334 180 L HA 0.631 4.971 4.340 -0.000 0.000 0.276 180 L C -0.156 176.717 176.870 0.005 0.000 1.014 180 L CA -0.890 53.963 54.840 0.021 0.000 0.815 180 L CB 2.162 44.274 42.059 0.088 0.000 1.268 180 L HN 0.802 nan 8.230 nan 0.000 0.428 181 T N -0.554 113.992 114.554 -0.012 0.000 2.903 181 T HA 0.898 5.248 4.350 -0.000 0.000 0.299 181 T C -0.778 173.901 174.700 -0.035 0.000 1.093 181 T CA -0.809 61.283 62.100 -0.014 0.000 1.002 181 T CB 2.490 71.351 68.868 -0.012 0.000 1.127 181 T HN 0.828 nan 8.240 nan 0.000 0.488 182 A N 0.578 123.386 122.820 -0.020 0.000 2.589 182 A HA 0.635 4.955 4.320 -0.000 0.000 0.296 182 A C 0.083 177.697 177.584 0.050 0.000 1.062 182 A CA -0.853 51.153 52.037 -0.050 0.000 0.686 182 A CB 0.556 19.527 19.000 -0.047 0.000 1.282 182 A HN 1.064 nan 8.150 nan 0.000 0.404 183 H N 0.120 119.177 119.070 -0.022 0.000 2.403 183 H HA 0.079 4.635 4.556 -0.000 0.000 0.298 183 H C -0.020 175.294 175.328 -0.023 0.000 1.059 183 H CA 0.936 56.972 56.048 -0.020 0.000 1.363 183 H CB 0.496 30.248 29.762 -0.017 0.000 1.410 183 H HN 0.564 nan 8.280 nan 0.000 0.528 184 E N 0.578 120.837 120.200 0.099 0.000 2.312 184 E HA 0.277 4.626 4.350 -0.000 0.000 0.267 184 E C -2.554 174.042 176.600 -0.007 0.000 0.894 184 E CA -2.437 53.986 56.400 0.039 0.000 0.773 184 E CB 1.554 31.277 29.700 0.039 0.000 1.241 184 E HN -0.027 nan 8.360 nan 0.000 0.432 185 P HA 0.055 nan 4.420 nan 0.000 0.261 185 P C -1.284 175.959 177.300 -0.094 0.000 1.173 185 P CA 0.529 63.571 63.100 -0.098 0.000 0.760 185 P CB 0.419 32.054 31.700 -0.108 0.000 0.783 186 A N 3.586 126.322 122.820 -0.140 0.000 2.402 186 A HA 0.418 4.738 4.320 -0.000 0.000 0.291 186 A C -1.437 176.101 177.584 -0.077 0.000 1.051 186 A CA -0.599 51.401 52.037 -0.062 0.000 0.716 186 A CB 0.568 19.550 19.000 -0.031 0.000 1.223 186 A HN 0.453 nan 8.150 nan 0.000 0.425 187 W N 2.087 123.427 121.300 0.066 0.000 2.238 187 W HA 0.460 5.120 4.660 -0.000 0.000 0.321 187 W C 0.426 177.054 176.519 0.182 0.000 1.293 187 W CA 0.340 57.773 57.345 0.146 0.000 1.204 187 W CB 1.619 31.166 29.460 0.145 0.000 1.167 187 W HN 0.771 nan 8.180 nan 0.000 0.553 188 V N 1.197 121.397 119.914 0.477 0.000 3.078 188 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 188 V C -1.252 174.857 176.094 0.026 0.000 1.138 188 V CA -1.520 60.898 62.300 0.197 0.000 1.007 188 V CB 1.555 33.406 31.823 0.048 0.000 1.045 188 V HN 0.606 nan 8.190 nan 0.000 0.432 189 C N 3.262 122.334 119.300 -0.380 0.000 2.340 189 C HA 0.893 5.352 4.460 -0.000 0.000 0.323 189 C C 0.526 175.261 174.990 -0.425 0.000 1.260 189 C CA 0.384 58.905 59.018 -0.828 0.000 1.464 189 C CB -0.036 26.673 27.740 -1.718 0.000 2.156 189 C HN 1.576 nan 8.230 nan 0.000 0.476 190 A N 5.602 128.186 122.820 -0.393 0.000 2.260 190 A HA 0.686 5.006 4.320 -0.000 0.000 0.308 190 A C -0.652 176.718 177.584 -0.356 0.000 1.254 190 A CA -0.247 51.572 52.037 -0.363 0.000 0.874 190 A CB 0.573 19.244 19.000 -0.548 0.000 1.153 190 A HN 0.879 nan 8.150 nan 0.000 0.527 191 V N 3.676 123.403 119.914 -0.311 0.000 2.409 191 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 191 V C -0.214 175.666 176.094 -0.356 0.000 1.020 191 V CA -0.374 61.724 62.300 -0.337 0.000 0.848 191 V CB 1.294 32.909 31.823 -0.346 0.000 0.990 191 V HN 0.998 nan 8.190 nan 0.000 0.430 192 E N 4.888 124.888 120.200 -0.334 0.000 2.199 192 E HA 0.780 5.129 4.350 -0.000 0.000 0.269 192 E C -1.407 175.009 176.600 -0.307 0.000 0.899 192 E CA -0.634 55.603 56.400 -0.272 0.000 0.772 192 E CB 2.646 32.246 29.700 -0.167 0.000 1.155 192 E HN 0.489 nan 8.360 nan 0.000 0.408 193 L N 1.942 122.996 121.223 -0.283 0.000 2.409 193 L HA 0.545 4.885 4.340 -0.000 0.000 0.262 193 L C -0.848 175.991 176.870 -0.051 0.000 0.992 193 L CA -0.831 53.860 54.840 -0.249 0.000 0.817 193 L CB 2.089 43.863 42.059 -0.475 0.000 1.350 193 L HN 0.417 nan 8.230 nan 0.000 0.411 194 D N 0.445 120.869 120.400 0.039 0.000 2.738 194 D HA 0.374 5.014 4.640 -0.000 0.000 0.237 194 D C -1.037 175.355 176.300 0.154 0.000 1.123 194 D CA -0.353 53.704 54.000 0.096 0.000 0.856 194 D CB 2.602 43.435 40.800 0.054 0.000 1.552 194 D HN 0.351 nan 8.370 nan 0.000 0.480 195 S N 1.263 117.040 115.700 0.129 0.000 2.565 195 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 195 S C 0.654 175.231 174.600 -0.039 0.000 1.326 195 S CA -0.569 57.633 58.200 0.003 0.000 1.045 195 S CB 0.413 63.629 63.200 0.028 0.000 0.918 195 S HN 0.377 nan 8.310 nan 0.000 0.505 196 L N 0.000 121.152 121.223 -0.118 0.000 2.949 196 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 196 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 196 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502