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 1yq3_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATTAKEEMAR FWEKNTKSSR PLSPHISIYK WSLPMAMSIT HRGTGVALSL DATA SEQUENCE GVSLFSLAAL LLPEQFPHYV AVVKSLSLSP ALIYSAKFAL VFPLSYHTWN DATA SEQUENCE GIRHLVWDMG KGFKLSQVEQ SGVVVLILTL LSSAGIAAIS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 T N 0.075 114.631 114.554 0.004 0.000 2.841 3 T HA 0.725 5.074 4.350 -0.000 0.000 0.283 3 T C 0.377 175.080 174.700 0.005 0.000 1.000 3 T CA 0.019 62.124 62.100 0.008 0.000 0.977 3 T CB 1.261 70.136 68.868 0.011 0.000 0.979 3 T HN 1.719 nan 8.240 nan 0.000 0.446 4 T N 0.087 114.645 114.554 0.008 0.000 2.766 4 T HA 0.492 4.841 4.350 -0.000 0.000 0.295 4 T C 1.857 176.560 174.700 0.005 0.000 1.024 4 T CA -0.277 61.826 62.100 0.005 0.000 1.018 4 T CB 0.405 69.278 68.868 0.008 0.000 1.002 4 T HN 0.829 nan 8.240 nan 0.000 0.532 5 A N 1.227 124.047 122.820 -0.001 0.000 1.908 5 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 5 A C 2.401 179.990 177.584 0.008 0.000 1.181 5 A CA 1.900 53.934 52.037 -0.006 0.000 0.627 5 A CB -0.919 18.074 19.000 -0.012 0.000 0.818 5 A HN 0.938 nan 8.150 nan 0.000 0.445 6 K N -0.262 120.149 120.400 0.018 0.000 2.057 6 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 6 K C 1.974 178.605 176.600 0.051 0.000 1.050 6 K CA 1.631 57.940 56.287 0.037 0.000 0.935 6 K CB -0.177 32.343 32.500 0.032 0.000 0.715 6 K HN 0.667 nan 8.250 nan 0.000 0.439 7 E N 0.733 120.956 120.200 0.039 0.000 2.077 7 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 7 E C 1.892 178.525 176.600 0.056 0.000 0.989 7 E CA 1.118 57.546 56.400 0.046 0.000 0.800 7 E CB -0.031 29.689 29.700 0.032 0.000 0.746 7 E HN 0.350 nan 8.360 nan 0.000 0.452 8 E N 0.485 120.707 120.200 0.036 0.000 2.110 8 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 8 E C 2.074 178.703 176.600 0.048 0.000 0.988 8 E CA 1.077 57.495 56.400 0.031 0.000 0.804 8 E CB -0.060 29.638 29.700 -0.004 0.000 0.745 8 E HN 0.290 nan 8.360 nan 0.000 0.458 9 M N 0.124 119.757 119.600 0.054 0.000 2.132 9 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 9 M C 2.497 178.958 176.300 0.267 0.000 1.065 9 M CA 1.305 56.669 55.300 0.105 0.000 1.122 9 M CB -0.138 32.538 32.600 0.126 0.000 1.365 9 M HN 0.120 nan 8.290 nan 0.000 0.411 10 A N 1.429 124.378 122.820 0.216 0.000 1.898 10 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 10 A C 2.101 179.818 177.584 0.222 0.000 1.181 10 A CA 1.739 53.919 52.037 0.240 0.000 0.620 10 A CB -0.702 18.383 19.000 0.142 0.000 0.819 10 A HN 0.613 nan 8.150 nan 0.000 0.442 11 R N -1.663 118.930 120.500 0.155 0.000 2.189 11 R HA 0.006 4.346 4.340 -0.000 0.000 0.218 11 R C 1.908 178.289 176.300 0.134 0.000 1.074 11 R CA 1.346 57.518 56.100 0.121 0.000 0.991 11 R CB -0.744 29.602 30.300 0.076 0.000 0.883 11 R HN 0.477 nan 8.270 nan 0.000 0.457 12 F N 0.750 120.670 119.950 -0.051 0.000 2.146 12 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 12 F C 1.426 177.118 175.800 -0.180 0.000 1.096 12 F CA 1.038 58.925 58.000 -0.189 0.000 1.275 12 F CB -0.089 38.694 39.000 -0.363 0.000 1.008 12 F HN -0.066 nan 8.300 nan 0.000 0.480 13 W N 0.747 122.162 121.300 0.192 0.000 2.388 13 W HA -0.100 4.559 4.660 -0.000 0.000 0.294 13 W C 2.583 179.062 176.519 -0.066 0.000 1.212 13 W CA 0.873 58.232 57.345 0.023 0.000 1.271 13 W CB -0.380 29.159 29.460 0.131 0.000 1.126 13 W HN -0.011 nan 8.180 nan 0.000 0.535 14 E N 1.391 121.715 120.200 0.206 0.000 2.051 14 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 14 E C 1.941 178.553 176.600 0.021 0.000 0.991 14 E CA 1.516 57.978 56.400 0.102 0.000 0.799 14 E CB -0.312 29.446 29.700 0.095 0.000 0.748 14 E HN 0.301 nan 8.360 nan 0.000 0.449 15 K N 0.112 120.492 120.400 -0.033 0.000 1.984 15 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 15 K C 1.892 178.416 176.600 -0.127 0.000 1.046 15 K CA 1.337 57.577 56.287 -0.077 0.000 0.934 15 K CB -0.148 32.296 32.500 -0.093 0.000 0.717 15 K HN 0.010 nan 8.250 nan 0.000 0.438 16 N N 0.570 119.113 118.700 -0.261 0.000 2.120 16 N HA -0.128 4.611 4.740 -0.000 0.000 0.188 16 N C 1.881 177.319 175.510 -0.120 0.000 1.024 16 N CA 2.042 54.923 53.050 -0.282 0.000 0.852 16 N CB -0.478 37.650 38.487 -0.598 0.000 1.003 16 N HN 0.512 nan 8.380 nan 0.000 0.424 17 T N 0.025 114.564 114.554 -0.025 0.000 2.915 17 T HA -0.107 4.242 4.350 -0.000 0.000 0.269 17 T C 1.591 176.298 174.700 0.011 0.000 1.071 17 T CA 1.014 63.138 62.100 0.039 0.000 1.132 17 T CB -0.139 68.787 68.868 0.097 0.000 0.878 17 T HN 0.436 nan 8.240 nan 0.000 0.479 18 K N 1.853 122.251 120.400 -0.004 0.000 2.404 18 K HA 0.228 4.548 4.320 -0.000 0.000 0.194 18 K C 1.138 177.728 176.600 -0.017 0.000 1.023 18 K CA -0.065 56.219 56.287 -0.005 0.000 1.094 18 K CB 0.146 32.646 32.500 0.000 0.000 0.841 18 K HN 0.430 nan 8.250 nan 0.000 0.523 19 S N 0.851 116.530 115.700 -0.035 0.000 2.661 19 S HA 0.058 4.528 4.470 -0.000 0.000 0.265 19 S C 0.834 175.419 174.600 -0.025 0.000 1.225 19 S CA -0.152 58.025 58.200 -0.039 0.000 0.986 19 S CB 1.267 64.427 63.200 -0.067 0.000 1.008 19 S HN 0.313 nan 8.310 nan 0.000 0.565 20 S N -0.736 114.951 115.700 -0.023 0.000 2.575 20 S HA 0.310 4.780 4.470 -0.000 0.000 0.237 20 S C 0.262 174.853 174.600 -0.015 0.000 0.975 20 S CA -0.809 57.383 58.200 -0.013 0.000 0.960 20 S CB -0.405 62.790 63.200 -0.008 0.000 0.822 20 S HN 0.640 nan 8.310 nan 0.000 0.472 21 R N 3.013 123.496 120.500 -0.029 0.000 2.537 21 R HA 0.333 4.673 4.340 -0.000 0.000 0.280 21 R C -2.019 174.274 176.300 -0.012 0.000 1.058 21 R CA -1.108 54.975 56.100 -0.028 0.000 1.057 21 R CB 0.075 30.342 30.300 -0.055 0.000 0.973 21 R HN 0.408 nan 8.270 nan 0.000 0.438 22 P HA 0.100 nan 4.420 nan 0.000 0.278 22 P C -1.109 176.208 177.300 0.028 0.000 1.266 22 P CA -0.615 62.496 63.100 0.018 0.000 0.807 22 P CB 0.716 32.429 31.700 0.022 0.000 1.094 23 L N 1.447 122.702 121.223 0.054 0.000 2.264 23 L HA 0.259 4.599 4.340 -0.000 0.000 0.289 23 L C 0.395 177.326 176.870 0.103 0.000 1.044 23 L CA -0.113 54.776 54.840 0.083 0.000 0.807 23 L CB 0.524 42.653 42.059 0.116 0.000 1.192 23 L HN 0.496 nan 8.230 nan 0.000 0.425 24 S N 6.282 122.043 115.700 0.102 0.000 2.568 24 S HA 0.408 4.878 4.470 -0.000 0.000 0.282 24 S C -2.183 172.514 174.600 0.162 0.000 1.338 24 S CA -0.952 57.309 58.200 0.103 0.000 1.045 24 S CB -0.091 63.163 63.200 0.090 0.000 0.873 24 S HN 0.649 nan 8.310 nan 0.000 0.516 25 P HA 0.166 nan 4.420 nan 0.000 0.270 25 P C 0.072 177.443 177.300 0.117 0.000 1.223 25 P CA -0.058 63.062 63.100 0.033 0.000 0.785 25 P CB 0.481 32.172 31.700 -0.014 0.000 0.923 26 H N 0.341 119.460 119.070 0.082 0.000 3.768 26 H HA 0.128 4.683 4.556 -0.000 0.000 0.124 26 H C 1.610 177.007 175.328 0.116 0.000 1.168 26 H CA -0.116 55.987 56.048 0.093 0.000 0.988 26 H CB -0.660 29.126 29.762 0.041 0.000 1.149 26 H HN 0.197 nan 8.280 nan 0.000 0.251 27 I N 2.997 123.588 120.570 0.035 0.000 2.361 27 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 27 I C 2.149 178.315 176.117 0.081 0.000 1.133 27 I CA 1.797 63.161 61.300 0.107 0.000 1.413 27 I CB -0.409 37.705 38.000 0.190 0.000 1.073 27 I HN 0.505 nan 8.210 nan 0.000 0.424 28 S N -0.093 115.579 115.700 -0.047 0.000 2.561 28 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 28 S C 1.514 176.147 174.600 0.054 0.000 0.977 28 S CA 0.753 58.965 58.200 0.021 0.000 0.926 28 S CB -0.619 62.558 63.200 -0.038 0.000 0.769 28 S HN 0.547 nan 8.310 nan 0.000 0.533 29 I N -4.121 116.484 120.570 0.058 0.000 4.327 29 I HA 0.501 4.670 4.170 -0.000 0.000 0.331 29 I C 0.052 176.178 176.117 0.014 0.000 1.348 29 I CA -1.195 60.131 61.300 0.043 0.000 1.152 29 I CB -0.441 37.573 38.000 0.023 0.000 1.151 29 I HN 0.061 nan 8.210 nan 0.000 0.410 30 Y N 3.469 123.761 120.300 -0.012 0.000 2.359 30 Y HA 0.317 4.867 4.550 -0.000 0.000 0.330 30 Y C 0.931 176.777 175.900 -0.089 0.000 1.143 30 Y CA -0.263 57.793 58.100 -0.074 0.000 1.318 30 Y CB 0.616 38.986 38.460 -0.149 0.000 1.234 30 Y HN 0.087 nan 8.280 nan 0.000 0.522 31 K N 5.229 125.316 120.400 -0.522 0.000 2.368 31 K HA 0.076 4.396 4.320 -0.000 0.000 0.282 31 K C -1.083 175.504 176.600 -0.021 0.000 1.035 31 K CA -0.296 55.893 56.287 -0.163 0.000 0.973 31 K CB 0.455 32.830 32.500 -0.209 0.000 0.957 31 K HN 0.629 nan 8.250 nan 0.000 0.474 32 W N 1.858 123.207 121.300 0.080 0.000 2.213 32 W HA 0.218 4.878 4.660 -0.000 0.000 0.356 32 W C 0.504 177.080 176.519 0.095 0.000 1.273 32 W CA -0.024 57.393 57.345 0.119 0.000 1.391 32 W CB 1.173 30.689 29.460 0.093 0.000 1.187 32 W HN 0.683 nan 8.180 nan 0.000 0.649 33 S N 0.257 116.178 115.700 0.370 0.000 2.697 33 S HA 0.389 4.859 4.470 -0.000 0.000 0.289 33 S C -0.186 174.574 174.600 0.267 0.000 1.149 33 S CA -0.730 57.616 58.200 0.244 0.000 0.850 33 S CB 1.284 64.579 63.200 0.159 0.000 1.151 33 S HN 0.446 nan 8.310 nan 0.000 0.491 34 L N 1.497 122.834 121.223 0.190 0.000 2.044 34 L HA 0.306 4.645 4.340 -0.000 0.000 0.205 34 L C -1.201 175.791 176.870 0.204 0.000 1.075 34 L CA 1.482 56.434 54.840 0.186 0.000 0.747 34 L CB -1.751 40.390 42.059 0.137 0.000 0.903 34 L HN 0.572 nan 8.230 nan 0.000 0.435 35 P HA -0.228 nan 4.420 nan 0.000 0.216 35 P C 2.068 179.479 177.300 0.186 0.000 1.153 35 P CA 1.812 65.010 63.100 0.162 0.000 0.858 35 P CB -0.175 31.591 31.700 0.109 0.000 0.789 36 M N -0.946 118.771 119.600 0.195 0.000 2.117 36 M HA -0.156 4.323 4.480 -0.000 0.000 0.262 36 M C 1.935 178.482 176.300 0.410 0.000 1.065 36 M CA 2.171 57.594 55.300 0.204 0.000 1.114 36 M CB -0.458 32.185 32.600 0.073 0.000 1.361 36 M HN -0.116 nan 8.290 nan 0.000 0.408 37 A N 0.223 123.354 122.820 0.518 0.000 1.933 37 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 37 A C 2.014 179.785 177.584 0.312 0.000 1.175 37 A CA 1.666 53.969 52.037 0.444 0.000 0.628 37 A CB -0.659 18.491 19.000 0.250 0.000 0.814 37 A HN 0.622 nan 8.150 nan 0.000 0.444 38 M N -1.079 118.703 119.600 0.304 0.000 2.394 38 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 38 M C 2.382 178.920 176.300 0.397 0.000 1.073 38 M CA 1.183 56.700 55.300 0.360 0.000 1.111 38 M CB -0.113 32.688 32.600 0.334 0.000 1.401 38 M HN 0.505 nan 8.290 nan 0.000 0.448 39 S N 0.759 116.656 115.700 0.328 0.000 2.357 39 S HA -0.026 4.444 4.470 -0.000 0.000 0.221 39 S C 1.750 176.560 174.600 0.349 0.000 1.031 39 S CA 0.759 59.153 58.200 0.323 0.000 0.982 39 S CB -0.029 63.307 63.200 0.227 0.000 0.853 39 S HN 0.468 nan 8.310 nan 0.000 0.458 40 I N 0.956 121.716 120.570 0.318 0.000 2.439 40 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 40 I C 1.832 178.100 176.117 0.251 0.000 1.139 40 I CA 1.211 62.680 61.300 0.283 0.000 1.438 40 I CB -0.589 37.598 38.000 0.312 0.000 1.085 40 I HN 0.305 nan 8.210 nan 0.000 0.427 41 T N -0.203 114.489 114.554 0.230 0.000 2.833 41 T HA -0.252 4.097 4.350 -0.000 0.000 0.269 41 T C 1.802 176.672 174.700 0.284 0.000 1.054 41 T CA 1.269 63.435 62.100 0.111 0.000 1.135 41 T CB -0.500 68.304 68.868 -0.106 0.000 0.869 41 T HN 0.491 nan 8.240 nan 0.000 0.466 42 H N 0.917 120.229 119.070 0.402 0.000 2.423 42 H HA 0.027 4.583 4.556 -0.000 0.000 0.297 42 H C 2.620 178.179 175.328 0.385 0.000 1.075 42 H CA 1.312 57.660 56.048 0.500 0.000 1.342 42 H CB 0.136 30.143 29.762 0.409 0.000 1.395 42 H HN 0.272 nan 8.280 nan 0.000 0.530 43 R N 0.121 120.811 120.500 0.317 0.000 2.075 43 R HA -0.039 4.300 4.340 -0.000 0.000 0.226 43 R C 2.567 178.930 176.300 0.106 0.000 1.114 43 R CA 1.187 57.397 56.100 0.184 0.000 0.972 43 R CB -0.437 29.976 30.300 0.188 0.000 0.869 43 R HN 0.271 nan 8.270 nan 0.000 0.437 44 G N -0.062 108.807 108.800 0.115 0.000 2.418 44 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 44 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 44 G C 1.508 176.425 174.900 0.028 0.000 1.158 44 G CA 1.301 46.438 45.100 0.063 0.000 0.771 44 G HN 0.554 nan 8.290 nan 0.000 0.545 45 T N -1.027 113.560 114.554 0.055 0.000 2.821 45 T HA 0.069 4.419 4.350 -0.000 0.000 0.267 45 T C 2.466 177.064 174.700 -0.169 0.000 1.046 45 T CA 1.580 63.689 62.100 0.015 0.000 1.139 45 T CB -0.671 68.293 68.868 0.159 0.000 0.871 45 T HN 0.233 nan 8.240 nan 0.000 0.454 46 G N 1.046 109.700 108.800 -0.244 0.000 2.418 46 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 46 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 46 G C 1.645 176.404 174.900 -0.234 0.000 1.158 46 G CA 0.953 45.757 45.100 -0.494 0.000 0.771 46 G HN 0.479 nan 8.290 nan 0.000 0.545 47 V N 1.370 121.221 119.914 -0.105 0.000 2.307 47 V HA -0.063 4.056 4.120 -0.000 0.000 0.245 47 V C 3.313 179.367 176.094 -0.065 0.000 1.045 47 V CA 1.950 64.215 62.300 -0.059 0.000 1.024 47 V CB -0.754 31.061 31.823 -0.015 0.000 0.651 47 V HN 0.472 nan 8.190 nan 0.000 0.449 48 A N -0.192 122.590 122.820 -0.062 0.000 1.877 48 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 48 A C 2.220 179.759 177.584 -0.076 0.000 1.186 48 A CA 1.822 53.829 52.037 -0.050 0.000 0.620 48 A CB -0.583 18.400 19.000 -0.029 0.000 0.822 48 A HN 0.487 nan 8.150 nan 0.000 0.443 49 L N -0.596 120.548 121.223 -0.131 0.000 2.012 49 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 49 L C 2.910 179.708 176.870 -0.119 0.000 1.073 49 L CA 1.664 56.414 54.840 -0.150 0.000 0.748 49 L CB -0.530 41.375 42.059 -0.256 0.000 0.891 49 L HN 0.337 nan 8.230 nan 0.000 0.431 50 S N -0.176 115.452 115.700 -0.120 0.000 2.368 50 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 50 S C 1.924 176.499 174.600 -0.042 0.000 1.030 50 S CA 1.089 59.243 58.200 -0.077 0.000 0.999 50 S CB -0.237 62.922 63.200 -0.069 0.000 0.844 50 S HN 0.292 nan 8.310 nan 0.000 0.459 51 L N 0.667 121.868 121.223 -0.037 0.000 2.201 51 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 51 L C 2.581 179.448 176.870 -0.005 0.000 1.105 51 L CA 1.117 55.947 54.840 -0.016 0.000 0.775 51 L CB -0.970 41.081 42.059 -0.013 0.000 0.913 51 L HN 0.407 nan 8.230 nan 0.000 0.440 52 G N -0.619 108.171 108.800 -0.017 0.000 2.408 52 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 52 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 52 G C 1.599 176.510 174.900 0.019 0.000 1.156 52 G CA 0.386 45.485 45.100 -0.002 0.000 0.793 52 G HN 0.138 nan 8.290 nan 0.000 0.535 53 V N 1.136 121.044 119.914 -0.011 0.000 2.427 53 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 53 V C 3.078 179.219 176.094 0.079 0.000 1.051 53 V CA 2.148 64.454 62.300 0.010 0.000 1.048 53 V CB -0.210 31.593 31.823 -0.033 0.000 0.666 53 V HN 0.335 nan 8.190 nan 0.000 0.456 54 S N -0.242 115.482 115.700 0.040 0.000 2.383 54 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 54 S C 1.861 176.491 174.600 0.050 0.000 1.026 54 S CA 1.183 59.406 58.200 0.039 0.000 0.981 54 S CB -0.226 62.983 63.200 0.014 0.000 0.818 54 S HN 0.454 nan 8.310 nan 0.000 0.472 55 L N -0.112 121.146 121.223 0.059 0.000 2.156 55 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 55 L C 2.116 179.037 176.870 0.084 0.000 1.095 55 L CA 1.047 55.918 54.840 0.052 0.000 0.770 55 L CB -0.328 41.759 42.059 0.046 0.000 0.914 55 L HN 0.321 nan 8.230 nan 0.000 0.439 56 F N 0.427 120.358 119.950 -0.031 0.000 2.259 56 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 56 F C 2.676 178.456 175.800 -0.034 0.000 1.088 56 F CA 1.340 59.320 58.000 -0.033 0.000 1.358 56 F CB -0.088 38.884 39.000 -0.047 0.000 1.040 56 F HN 0.093 nan 8.300 nan 0.000 0.505 57 S N 0.139 115.879 115.700 0.067 0.000 2.461 57 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 57 S C 1.990 176.523 174.600 -0.112 0.000 1.005 57 S CA 0.897 59.061 58.200 -0.060 0.000 0.942 57 S CB -0.876 62.349 63.200 0.042 0.000 0.776 57 S HN 0.500 nan 8.310 nan 0.000 0.514 58 L N 1.061 122.241 121.223 -0.071 0.000 2.072 58 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 58 L C 3.146 179.957 176.870 -0.099 0.000 1.079 58 L CA 1.106 55.907 54.840 -0.064 0.000 0.752 58 L CB -0.727 41.312 42.059 -0.033 0.000 0.906 58 L HN 0.464 nan 8.230 nan 0.000 0.436 59 A N -0.052 122.685 122.820 -0.139 0.000 1.933 59 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 59 A C 2.486 179.947 177.584 -0.205 0.000 1.175 59 A CA 1.706 53.642 52.037 -0.168 0.000 0.628 59 A CB -0.680 18.199 19.000 -0.201 0.000 0.814 59 A HN 0.422 nan 8.150 nan 0.000 0.444 60 A N -0.325 122.304 122.820 -0.318 0.000 1.933 60 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 60 A C 2.077 179.590 177.584 -0.119 0.000 1.175 60 A CA 1.531 53.413 52.037 -0.259 0.000 0.628 60 A CB -0.526 18.277 19.000 -0.328 0.000 0.814 60 A HN 0.486 nan 8.150 nan 0.000 0.444 61 L N -1.367 119.797 121.223 -0.099 0.000 2.418 61 L HA 0.073 4.413 4.340 -0.000 0.000 0.218 61 L C 1.771 178.617 176.870 -0.040 0.000 1.125 61 L CA 0.474 55.281 54.840 -0.056 0.000 0.835 61 L CB -0.105 41.927 42.059 -0.046 0.000 0.953 61 L HN 0.334 nan 8.230 nan 0.000 0.454 62 L N -1.356 119.840 121.223 -0.045 0.000 2.840 62 L HA 0.241 4.581 4.340 -0.000 0.000 0.249 62 L C 0.425 177.288 176.870 -0.011 0.000 1.119 62 L CA -0.168 54.656 54.840 -0.026 0.000 0.930 62 L CB 0.558 42.600 42.059 -0.028 0.000 1.295 62 L HN 0.061 nan 8.230 nan 0.000 0.534 63 L N 1.106 122.325 121.223 -0.007 0.000 2.375 63 L HA 0.225 4.565 4.340 -0.000 0.000 0.271 63 L C -1.079 175.834 176.870 0.072 0.000 1.107 63 L CA -1.519 53.347 54.840 0.043 0.000 0.806 63 L CB 0.700 42.787 42.059 0.047 0.000 1.146 63 L HN -0.151 nan 8.230 nan 0.000 0.447 64 P HA -0.040 nan 4.420 nan 0.000 0.222 64 P C -0.204 177.091 177.300 -0.008 0.000 1.147 64 P CA 1.106 64.218 63.100 0.021 0.000 0.790 64 P CB 0.297 31.995 31.700 -0.003 0.000 0.780 65 E N -0.717 119.517 120.200 0.057 0.000 2.355 65 E HA 0.345 4.695 4.350 -0.000 0.000 0.261 65 E C -0.205 176.486 176.600 0.151 0.000 0.943 65 E CA -0.753 55.598 56.400 -0.081 0.000 0.806 65 E CB 1.155 30.506 29.700 -0.581 0.000 1.286 65 E HN 0.078 nan 8.360 nan 0.000 0.424 66 Q N -0.085 119.763 119.800 0.080 0.000 2.180 66 Q HA 0.241 4.580 4.340 -0.000 0.000 0.241 66 Q C 0.639 176.844 176.000 0.342 0.000 0.970 66 Q CA -0.605 55.328 55.803 0.217 0.000 0.919 66 Q CB 0.820 29.641 28.738 0.139 0.000 1.222 66 Q HN 0.422 nan 8.270 nan 0.000 0.482 67 F N 2.292 122.387 119.950 0.243 0.000 2.063 67 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 67 F C -0.943 174.998 175.800 0.236 0.000 1.105 67 F CA 1.946 60.117 58.000 0.284 0.000 1.215 67 F CB -1.025 38.095 39.000 0.199 0.000 0.972 67 F HN 0.579 nan 8.300 nan 0.000 0.483 68 P HA -0.224 nan 4.420 nan 0.000 0.216 68 P C 1.272 178.545 177.300 -0.047 0.000 1.150 68 P CA 2.206 65.329 63.100 0.038 0.000 0.843 68 P CB -0.287 31.468 31.700 0.091 0.000 0.787 69 H N -1.590 117.379 119.070 -0.168 0.000 2.321 69 H HA -0.161 4.395 4.556 -0.000 0.000 0.300 69 H C 1.713 176.825 175.328 -0.360 0.000 1.087 69 H CA 1.672 57.546 56.048 -0.291 0.000 1.319 69 H CB -0.930 28.579 29.762 -0.423 0.000 1.379 69 H HN 0.106 nan 8.280 nan 0.000 0.501 70 Y N -0.474 119.724 120.300 -0.171 0.000 2.224 70 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 70 Y C 2.752 178.428 175.900 -0.373 0.000 1.146 70 Y CA 0.945 58.863 58.100 -0.304 0.000 1.182 70 Y CB -0.430 37.898 38.460 -0.220 0.000 0.983 70 Y HN 0.107 nan 8.280 nan 0.000 0.524 71 V N 0.085 119.808 119.914 -0.320 0.000 2.220 71 V HA -0.384 3.736 4.120 -0.000 0.000 0.246 71 V C 2.588 178.579 176.094 -0.172 0.000 1.049 71 V CA 1.895 64.037 62.300 -0.263 0.000 1.003 71 V CB -1.396 30.292 31.823 -0.225 0.000 0.634 71 V HN 0.486 nan 8.190 nan 0.000 0.444 72 A N -0.197 122.519 122.820 -0.174 0.000 1.896 72 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 72 A C 2.378 179.848 177.584 -0.190 0.000 1.206 72 A CA 2.746 54.690 52.037 -0.154 0.000 0.647 72 A CB -1.089 17.821 19.000 -0.149 0.000 0.828 72 A HN 0.346 nan 8.150 nan 0.000 0.455 73 V N -0.552 119.172 119.914 -0.317 0.000 2.231 73 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 73 V C 2.542 178.556 176.094 -0.135 0.000 1.058 73 V CA 2.341 64.479 62.300 -0.271 0.000 1.022 73 V CB -1.134 30.481 31.823 -0.347 0.000 0.640 73 V HN 0.397 nan 8.190 nan 0.000 0.445 74 V N -0.498 119.353 119.914 -0.104 0.000 2.282 74 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 74 V C 2.489 178.556 176.094 -0.044 0.000 1.057 74 V CA 2.330 64.598 62.300 -0.053 0.000 1.032 74 V CB -0.722 31.078 31.823 -0.038 0.000 0.645 74 V HN 0.554 nan 8.190 nan 0.000 0.447 75 K N 0.509 120.876 120.400 -0.054 0.000 2.103 75 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 75 K C 2.125 178.705 176.600 -0.033 0.000 1.048 75 K CA 1.668 57.934 56.287 -0.035 0.000 0.930 75 K CB -0.365 32.113 32.500 -0.036 0.000 0.716 75 K HN 0.637 nan 8.250 nan 0.000 0.444 76 S N 0.528 116.199 115.700 -0.050 0.000 2.653 76 S HA -0.029 4.441 4.470 -0.000 0.000 0.233 76 S C 1.374 175.957 174.600 -0.029 0.000 0.970 76 S CA 0.582 58.757 58.200 -0.042 0.000 0.947 76 S CB -0.263 62.903 63.200 -0.057 0.000 0.771 76 S HN 0.201 nan 8.310 nan 0.000 0.538 77 L N 1.629 122.837 121.223 -0.024 0.000 2.693 77 L HA 0.261 4.601 4.340 -0.000 0.000 0.235 77 L C 0.942 177.809 176.870 -0.006 0.000 1.127 77 L CA 0.202 55.034 54.840 -0.014 0.000 0.914 77 L CB -0.232 41.821 42.059 -0.011 0.000 1.193 77 L HN 0.459 nan 8.230 nan 0.000 0.502 78 S N 1.062 116.758 115.700 -0.007 0.000 3.375 78 S HA -0.230 4.240 4.470 -0.000 0.000 0.235 78 S C 0.124 174.727 174.600 0.005 0.000 0.683 78 S CA 0.209 58.409 58.200 -0.000 0.000 1.383 78 S CB -2.067 61.133 63.200 -0.001 0.000 1.014 78 S HN 0.296 nan 8.310 nan 0.000 0.393 79 L N 2.266 123.494 121.223 0.009 0.000 2.464 79 L HA 0.327 4.667 4.340 -0.000 0.000 0.264 79 L C 1.281 178.163 176.870 0.020 0.000 1.199 79 L CA -0.163 54.685 54.840 0.014 0.000 0.818 79 L CB 0.526 42.596 42.059 0.018 0.000 1.102 79 L HN 0.811 nan 8.230 nan 0.000 0.473 80 S N 0.958 116.670 115.700 0.020 0.000 2.549 80 S HA 0.098 4.568 4.470 -0.000 0.000 0.286 80 S C -1.870 172.751 174.600 0.036 0.000 1.314 80 S CA -1.045 57.167 58.200 0.022 0.000 1.062 80 S CB 0.853 64.062 63.200 0.016 0.000 0.865 80 S HN 0.411 nan 8.310 nan 0.000 0.498 81 P HA -0.175 nan 4.420 nan 0.000 0.216 81 P C 1.700 179.050 177.300 0.085 0.000 1.154 81 P CA 2.073 65.207 63.100 0.057 0.000 0.865 81 P CB -0.185 31.535 31.700 0.033 0.000 0.789 82 A N -0.587 122.264 122.820 0.051 0.000 1.865 82 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 82 A C 2.141 179.787 177.584 0.104 0.000 1.191 82 A CA 1.800 53.873 52.037 0.060 0.000 0.623 82 A CB -1.730 17.279 19.000 0.015 0.000 0.826 82 A HN 0.167 nan 8.150 nan 0.000 0.444 83 L N 0.092 121.356 121.223 0.069 0.000 2.042 83 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 83 L C 2.245 179.166 176.870 0.084 0.000 1.076 83 L CA 1.611 56.490 54.840 0.065 0.000 0.749 83 L CB -0.660 41.424 42.059 0.041 0.000 0.893 83 L HN 0.473 nan 8.230 nan 0.000 0.432 84 I N -1.680 118.946 120.570 0.093 0.000 2.099 84 I HA -0.389 3.781 4.170 -0.000 0.000 0.239 84 I C 2.419 178.610 176.117 0.122 0.000 1.066 84 I CA 1.931 63.288 61.300 0.094 0.000 1.324 84 I CB -0.571 37.484 38.000 0.093 0.000 1.037 84 I HN 0.312 nan 8.210 nan 0.000 0.401 85 Y N 1.648 121.977 120.300 0.049 0.000 2.069 85 Y HA -0.373 4.177 4.550 -0.000 0.000 0.278 85 Y C 2.939 178.895 175.900 0.093 0.000 1.175 85 Y CA 2.149 60.291 58.100 0.070 0.000 1.134 85 Y CB -0.519 37.964 38.460 0.038 0.000 0.965 85 Y HN 0.075 nan 8.280 nan 0.000 0.498 86 S N -0.019 115.785 115.700 0.174 0.000 2.368 86 S HA -0.357 4.113 4.470 -0.000 0.000 0.226 86 S C 2.232 176.869 174.600 0.062 0.000 1.044 86 S CA 1.614 59.865 58.200 0.086 0.000 1.062 86 S CB -1.026 62.217 63.200 0.072 0.000 0.931 86 S HN 0.678 nan 8.310 nan 0.000 0.440 87 A N 1.297 124.150 122.820 0.054 0.000 1.902 87 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 87 A C 2.028 179.633 177.584 0.034 0.000 1.181 87 A CA 1.632 53.698 52.037 0.047 0.000 0.623 87 A CB -0.462 18.564 19.000 0.043 0.000 0.818 87 A HN 0.517 nan 8.150 nan 0.000 0.443 88 K N -1.667 118.733 120.400 0.000 0.000 2.097 88 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 88 K C 1.754 178.339 176.600 -0.026 0.000 1.049 88 K CA 1.467 57.739 56.287 -0.026 0.000 0.933 88 K CB -0.316 32.149 32.500 -0.058 0.000 0.717 88 K HN 0.490 nan 8.250 nan 0.000 0.442 89 F N 1.654 121.468 119.950 -0.228 0.000 2.134 89 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 89 F C 2.256 178.050 175.800 -0.010 0.000 1.097 89 F CA 1.351 59.252 58.000 -0.165 0.000 1.264 89 F CB -0.186 38.672 39.000 -0.237 0.000 1.001 89 F HN -0.024 nan 8.300 nan 0.000 0.479 90 A N -0.072 122.867 122.820 0.198 0.000 1.972 90 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 90 A C 2.101 179.730 177.584 0.076 0.000 1.169 90 A CA 1.308 53.424 52.037 0.133 0.000 0.635 90 A CB -0.773 18.282 19.000 0.092 0.000 0.810 90 A HN 0.389 nan 8.150 nan 0.000 0.446 91 L N -1.079 120.164 121.223 0.035 0.000 2.131 91 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 91 L C 2.476 179.336 176.870 -0.017 0.000 1.087 91 L CA 1.340 56.184 54.840 0.008 0.000 0.767 91 L CB -0.880 41.174 42.059 -0.007 0.000 0.917 91 L HN 0.318 nan 8.230 nan 0.000 0.441 92 V N -1.061 118.822 119.914 -0.052 0.000 2.951 92 V HA -0.191 3.929 4.120 -0.000 0.000 0.255 92 V C 2.263 178.299 176.094 -0.096 0.000 1.088 92 V CA 0.545 62.792 62.300 -0.089 0.000 1.109 92 V CB -0.135 31.619 31.823 -0.115 0.000 0.724 92 V HN 0.256 nan 8.190 nan 0.000 0.471 93 F N 2.954 122.757 119.950 -0.246 0.000 2.069 93 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 93 F C -0.013 175.780 175.800 -0.011 0.000 1.113 93 F CA 2.530 60.405 58.000 -0.208 0.000 1.214 93 F CB -1.239 37.618 39.000 -0.238 0.000 0.978 93 F HN 0.269 nan 8.300 nan 0.000 0.474 94 P HA -0.168 nan 4.420 nan 0.000 0.217 94 P C 2.035 179.346 177.300 0.017 0.000 1.151 94 P CA 1.273 64.413 63.100 0.067 0.000 0.828 94 P CB -0.252 31.496 31.700 0.080 0.000 0.788 95 L N 0.195 121.394 121.223 -0.040 0.000 2.056 95 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 95 L C 2.671 179.493 176.870 -0.079 0.000 1.078 95 L CA 2.066 56.868 54.840 -0.064 0.000 0.749 95 L CB -1.597 40.403 42.059 -0.098 0.000 0.901 95 L HN -0.090 nan 8.230 nan 0.000 0.433 96 S N -1.640 113.984 115.700 -0.127 0.000 2.348 96 S HA -0.290 4.180 4.470 -0.000 0.000 0.221 96 S C 2.107 176.660 174.600 -0.077 0.000 1.033 96 S CA 1.469 59.582 58.200 -0.146 0.000 1.010 96 S CB -0.731 62.380 63.200 -0.148 0.000 0.891 96 S HN 0.646 nan 8.310 nan 0.000 0.442 97 Y N 1.299 121.454 120.300 -0.242 0.000 2.097 97 Y HA -0.225 4.324 4.550 -0.000 0.000 0.282 97 Y C 2.356 178.289 175.900 0.055 0.000 1.152 97 Y CA 2.612 60.627 58.100 -0.141 0.000 1.136 97 Y CB -0.998 37.286 38.460 -0.293 0.000 0.975 97 Y HN 0.582 nan 8.280 nan 0.000 0.498 98 H N -0.812 118.291 119.070 0.056 0.000 2.421 98 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 98 H C 1.938 177.256 175.328 -0.016 0.000 1.087 98 H CA 2.111 58.194 56.048 0.059 0.000 1.330 98 H CB -0.089 29.659 29.762 -0.025 0.000 1.388 98 H HN 0.387 nan 8.280 nan 0.000 0.526 99 T N -0.841 113.664 114.554 -0.081 0.000 2.732 99 T HA -0.154 4.196 4.350 -0.000 0.000 0.261 99 T C 1.586 176.111 174.700 -0.291 0.000 1.040 99 T CA 1.402 63.357 62.100 -0.242 0.000 1.145 99 T CB -0.531 68.062 68.868 -0.458 0.000 0.866 99 T HN 0.487 nan 8.240 nan 0.000 0.427 100 W N 2.006 123.186 121.300 -0.200 0.000 2.335 100 W HA -0.044 4.616 4.660 -0.000 0.000 0.311 100 W C 2.627 178.955 176.519 -0.319 0.000 1.213 100 W CA 0.486 57.683 57.345 -0.247 0.000 1.274 100 W CB -0.395 28.907 29.460 -0.265 0.000 1.148 100 W HN 0.256 nan 8.180 nan 0.000 0.498 101 N N 0.286 118.870 118.700 -0.193 0.000 2.309 101 N HA -0.110 4.629 4.740 -0.000 0.000 0.182 101 N C 1.914 177.244 175.510 -0.299 0.000 1.018 101 N CA 1.269 54.111 53.050 -0.347 0.000 0.876 101 N CB -0.412 37.800 38.487 -0.458 0.000 0.972 101 N HN 0.209 nan 8.380 nan 0.000 0.434 102 G N 1.099 109.807 108.800 -0.155 0.000 2.408 102 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 102 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 102 G C 1.602 176.437 174.900 -0.109 0.000 1.150 102 G CA 0.255 45.302 45.100 -0.089 0.000 0.776 102 G HN 0.249 nan 8.290 nan 0.000 0.542 103 I N 0.003 120.495 120.570 -0.131 0.000 2.315 103 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 103 I C 2.785 178.783 176.117 -0.198 0.000 1.117 103 I CA 0.888 62.118 61.300 -0.116 0.000 1.404 103 I CB -0.129 37.841 38.000 -0.049 0.000 1.071 103 I HN 0.095 nan 8.210 nan 0.000 0.419 104 R N -0.009 120.300 120.500 -0.320 0.000 2.081 104 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 104 R C 2.455 178.256 176.300 -0.830 0.000 1.131 104 R CA 1.556 57.264 56.100 -0.653 0.000 0.960 104 R CB -0.322 29.508 30.300 -0.784 0.000 0.856 104 R HN 0.423 nan 8.270 nan 0.000 0.436 105 H N 0.546 119.288 119.070 -0.545 0.000 2.353 105 H HA -0.106 4.449 4.556 -0.000 0.000 0.300 105 H C 2.195 177.505 175.328 -0.029 0.000 1.090 105 H CA 1.795 57.767 56.048 -0.126 0.000 1.327 105 H CB -0.056 29.674 29.762 -0.054 0.000 1.383 105 H HN 0.237 nan 8.280 nan 0.000 0.508 106 L N -0.093 121.151 121.223 0.035 0.000 2.131 106 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 106 L C 2.690 179.572 176.870 0.021 0.000 1.092 106 L CA 0.477 55.340 54.840 0.038 0.000 0.759 106 L CB -0.315 41.742 42.059 -0.003 0.000 0.903 106 L HN 0.046 nan 8.230 nan 0.000 0.435 107 V N -1.297 118.560 119.914 -0.095 0.000 2.307 107 V HA -0.248 3.871 4.120 -0.000 0.000 0.245 107 V C 2.295 178.391 176.094 0.003 0.000 1.045 107 V CA 1.591 63.830 62.300 -0.103 0.000 1.024 107 V CB -0.562 31.111 31.823 -0.250 0.000 0.651 107 V HN 0.503 nan 8.190 nan 0.000 0.449 108 W N 0.728 121.981 121.300 -0.078 0.000 2.338 108 W HA -0.152 4.507 4.660 -0.000 0.000 0.304 108 W C 2.275 178.918 176.519 0.206 0.000 1.212 108 W CA 1.513 58.817 57.345 -0.070 0.000 1.264 108 W CB -1.153 28.188 29.460 -0.198 0.000 1.142 108 W HN 0.383 nan 8.180 nan 0.000 0.512 109 D N -0.476 120.158 120.400 0.389 0.000 2.311 109 D HA -0.159 4.481 4.640 -0.000 0.000 0.212 109 D C 1.857 178.281 176.300 0.206 0.000 0.972 109 D CA 1.254 55.418 54.000 0.273 0.000 0.887 109 D CB -0.473 40.441 40.800 0.189 0.000 0.915 109 D HN 0.245 nan 8.370 nan 0.000 0.497 110 M N -1.027 118.689 119.600 0.193 0.000 2.494 110 M HA 0.183 4.663 4.480 -0.000 0.000 0.232 110 M C 1.061 177.471 176.300 0.183 0.000 1.137 110 M CA 0.285 55.670 55.300 0.142 0.000 1.012 110 M CB 0.765 33.420 32.600 0.092 0.000 1.567 110 M HN 0.027 nan 8.290 nan 0.000 0.486 111 G N 1.525 110.517 108.800 0.321 0.000 2.136 111 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 111 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 111 G C -0.153 175.021 174.900 0.457 0.000 0.989 111 G CA -0.056 45.267 45.100 0.370 0.000 0.682 111 G HN 0.439 nan 8.290 nan 0.000 0.522 112 K N -0.693 119.947 120.400 0.399 0.000 2.203 112 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 112 K C 1.089 177.798 176.600 0.181 0.000 0.944 112 K CA -0.348 56.089 56.287 0.249 0.000 0.829 112 K CB 1.758 34.322 32.500 0.105 0.000 1.125 112 K HN 1.185 nan 8.250 nan 0.000 0.430 113 G N 1.463 110.343 108.800 0.133 0.000 2.137 113 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.237 113 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.237 113 G C 0.249 175.185 174.900 0.060 0.000 1.002 113 G CA -0.080 45.050 45.100 0.050 0.000 0.702 113 G HN 0.595 nan 8.290 nan 0.000 0.515 114 F N 0.577 120.641 119.950 0.190 0.000 2.615 114 F HA 0.259 4.786 4.527 -0.000 0.000 0.297 114 F C 1.877 177.711 175.800 0.055 0.000 1.124 114 F CA 0.715 58.777 58.000 0.103 0.000 1.451 114 F CB 0.206 39.224 39.000 0.031 0.000 1.103 114 F HN 0.051 nan 8.300 nan 0.000 0.569 115 K N 1.077 121.591 120.400 0.190 0.000 2.485 115 K HA -0.074 4.246 4.320 -0.000 0.000 0.277 115 K C 1.062 177.717 176.600 0.092 0.000 0.990 115 K CA -0.197 56.161 56.287 0.118 0.000 0.994 115 K CB 0.651 33.200 32.500 0.082 0.000 0.906 115 K HN 0.072 nan 8.250 nan 0.000 0.488 116 L N 3.378 124.644 121.223 0.073 0.000 2.187 116 L HA -0.228 4.111 4.340 -0.000 0.000 0.213 116 L C 2.056 178.958 176.870 0.053 0.000 1.100 116 L CA 1.960 56.835 54.840 0.057 0.000 0.765 116 L CB -0.317 41.770 42.059 0.046 0.000 0.904 116 L HN 0.822 nan 8.230 nan 0.000 0.437 117 S N -1.998 113.731 115.700 0.047 0.000 2.428 117 S HA -0.171 4.299 4.470 -0.000 0.000 0.230 117 S C 1.806 176.427 174.600 0.035 0.000 1.014 117 S CA 0.802 59.024 58.200 0.038 0.000 0.957 117 S CB -0.433 62.786 63.200 0.031 0.000 0.784 117 S HN 0.646 nan 8.310 nan 0.000 0.499 118 Q N 0.639 120.464 119.800 0.042 0.000 2.187 118 Q HA 0.071 4.411 4.340 -0.000 0.000 0.199 118 Q C 2.257 178.281 176.000 0.039 0.000 0.957 118 Q CA 1.156 56.978 55.803 0.031 0.000 0.857 118 Q CB -0.361 28.399 28.738 0.036 0.000 0.929 118 Q HN 0.476 nan 8.270 nan 0.000 0.453 119 V N 1.566 121.528 119.914 0.080 0.000 2.343 119 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 119 V C 2.124 178.271 176.094 0.088 0.000 1.051 119 V CA 1.705 64.087 62.300 0.137 0.000 1.036 119 V CB -0.421 31.475 31.823 0.123 0.000 0.654 119 V HN 0.329 nan 8.190 nan 0.000 0.451 120 E N -0.165 120.072 120.200 0.061 0.000 2.072 120 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 120 E C 2.283 178.897 176.600 0.023 0.000 0.985 120 E CA 1.143 57.574 56.400 0.050 0.000 0.801 120 E CB -0.187 29.541 29.700 0.047 0.000 0.750 120 E HN 0.688 nan 8.360 nan 0.000 0.452 121 Q N 0.646 120.451 119.800 0.008 0.000 2.030 121 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 121 Q C 2.403 178.372 176.000 -0.051 0.000 0.986 121 Q CA 2.155 57.947 55.803 -0.019 0.000 0.843 121 Q CB -0.205 28.520 28.738 -0.022 0.000 0.904 121 Q HN 0.249 nan 8.270 nan 0.000 0.420 122 S N 0.011 115.666 115.700 -0.075 0.000 2.383 122 S HA -0.151 4.318 4.470 -0.000 0.000 0.229 122 S C 2.044 176.560 174.600 -0.139 0.000 1.030 122 S CA 1.149 59.260 58.200 -0.148 0.000 1.002 122 S CB -0.935 62.116 63.200 -0.248 0.000 0.829 122 S HN 0.493 nan 8.310 nan 0.000 0.467 123 G N 1.299 110.059 108.800 -0.067 0.000 2.418 123 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.217 123 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.217 123 G C 1.447 176.333 174.900 -0.025 0.000 1.158 123 G CA 0.951 46.032 45.100 -0.031 0.000 0.771 123 G HN 0.476 nan 8.290 nan 0.000 0.545 124 V N 0.325 120.229 119.914 -0.016 0.000 2.427 124 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 124 V C 3.024 179.079 176.094 -0.065 0.000 1.051 124 V CA 1.276 63.568 62.300 -0.015 0.000 1.048 124 V CB -0.053 31.768 31.823 -0.003 0.000 0.666 124 V HN 0.241 nan 8.190 nan 0.000 0.456 125 V N -0.476 119.377 119.914 -0.103 0.000 2.343 125 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 125 V C 2.427 178.385 176.094 -0.226 0.000 1.051 125 V CA 1.823 64.027 62.300 -0.160 0.000 1.036 125 V CB -0.316 31.403 31.823 -0.174 0.000 0.654 125 V HN 0.403 nan 8.190 nan 0.000 0.451 126 V N -0.101 119.690 119.914 -0.205 0.000 2.332 126 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 126 V C 2.284 178.268 176.094 -0.183 0.000 1.055 126 V CA 2.141 64.299 62.300 -0.236 0.000 1.038 126 V CB -0.482 31.205 31.823 -0.226 0.000 0.651 126 V HN 0.470 nan 8.190 nan 0.000 0.450 127 L N -0.998 120.187 121.223 -0.064 0.000 2.083 127 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 127 L C 2.361 179.226 176.870 -0.009 0.000 1.083 127 L CA 1.399 56.262 54.840 0.038 0.000 0.752 127 L CB -0.478 41.645 42.059 0.107 0.000 0.899 127 L HN 0.338 nan 8.230 nan 0.000 0.433 128 I N -0.400 120.120 120.570 -0.082 0.000 2.406 128 I HA -0.178 3.992 4.170 -0.000 0.000 0.249 128 I C 2.185 178.203 176.117 -0.166 0.000 1.122 128 I CA 1.241 62.496 61.300 -0.074 0.000 1.431 128 I CB -0.005 37.956 38.000 -0.065 0.000 1.087 128 I HN 0.049 nan 8.210 nan 0.000 0.424 129 L N -0.234 120.769 121.223 -0.367 0.000 2.083 129 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 129 L C 2.383 178.981 176.870 -0.453 0.000 1.083 129 L CA 1.750 56.205 54.840 -0.642 0.000 0.752 129 L CB -1.186 40.048 42.059 -1.375 0.000 0.899 129 L HN 0.228 nan 8.230 nan 0.000 0.433 130 T N 0.172 114.555 114.554 -0.286 0.000 2.674 130 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 130 T C 1.853 176.576 174.700 0.037 0.000 1.039 130 T CA 1.392 63.478 62.100 -0.023 0.000 1.150 130 T CB -0.263 68.567 68.868 -0.062 0.000 0.864 130 T HN 0.106 nan 8.240 nan 0.000 0.427 131 L N 0.678 121.977 121.223 0.126 0.000 2.046 131 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 131 L C 2.204 179.207 176.870 0.222 0.000 1.077 131 L CA 1.534 56.544 54.840 0.284 0.000 0.747 131 L CB -0.565 41.655 42.059 0.270 0.000 0.896 131 L HN 0.261 nan 8.230 nan 0.000 0.432 132 L N -1.203 120.083 121.223 0.105 0.000 2.027 132 L HA -0.183 4.156 4.340 -0.000 0.000 0.206 132 L C 2.658 179.602 176.870 0.122 0.000 1.074 132 L CA 1.501 56.401 54.840 0.098 0.000 0.745 132 L CB -0.789 41.279 42.059 0.016 0.000 0.898 132 L HN 0.472 nan 8.230 nan 0.000 0.433 133 S N -1.735 114.034 115.700 0.115 0.000 2.423 133 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 133 S C 2.017 176.677 174.600 0.101 0.000 1.014 133 S CA 1.302 59.600 58.200 0.162 0.000 0.965 133 S CB -0.251 63.156 63.200 0.345 0.000 0.785 133 S HN 0.271 nan 8.310 nan 0.000 0.495 134 S N 1.620 117.351 115.700 0.051 0.000 2.414 134 S HA 0.305 4.775 4.470 -0.000 0.000 0.227 134 S C 2.186 176.816 174.600 0.050 0.000 1.022 134 S CA 0.717 58.838 58.200 -0.132 0.000 0.958 134 S CB -0.453 62.477 63.200 -0.450 0.000 0.797 134 S HN 0.766 nan 8.310 nan 0.000 0.493 135 A N 1.408 124.443 122.820 0.358 0.000 1.930 135 A HA 0.255 4.575 4.320 -0.000 0.000 0.215 135 A C 2.231 180.023 177.584 0.345 0.000 1.176 135 A CA 1.334 53.695 52.037 0.540 0.000 0.632 135 A CB -1.269 18.019 19.000 0.480 0.000 0.819 135 A HN 0.479 nan 8.150 nan 0.000 0.445 136 G N 0.562 109.495 108.800 0.222 0.000 2.511 136 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 136 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 136 G C 1.511 176.499 174.900 0.146 0.000 1.218 136 G CA 1.314 46.512 45.100 0.164 0.000 0.788 136 G HN 0.446 nan 8.290 nan 0.000 0.560 137 I N 1.537 122.167 120.570 0.099 0.000 2.286 137 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 137 I C 3.120 179.265 176.117 0.046 0.000 1.115 137 I CA 0.908 62.242 61.300 0.056 0.000 1.392 137 I CB -0.180 37.825 38.000 0.009 0.000 1.065 137 I HN 0.238 nan 8.210 nan 0.000 0.418 138 A N 0.424 123.252 122.820 0.014 0.000 2.248 138 A HA 0.096 4.416 4.320 -0.000 0.000 0.210 138 A C 2.230 179.847 177.584 0.056 0.000 1.174 138 A CA 1.449 53.402 52.037 -0.140 0.000 0.750 138 A CB -0.509 18.181 19.000 -0.517 0.000 0.780 138 A HN 0.456 nan 8.150 nan 0.000 0.478 139 A N -0.743 122.229 122.820 0.255 0.000 2.140 139 A HA 0.526 4.845 4.320 -0.000 0.000 0.209 139 A C 1.344 179.039 177.584 0.186 0.000 1.181 139 A CA 0.631 52.874 52.037 0.344 0.000 0.824 139 A CB -0.733 18.462 19.000 0.326 0.000 0.879 139 A HN 0.905 nan 8.150 nan 0.000 0.480 140 I N -1.151 119.496 120.570 0.128 0.000 3.360 140 I HA 0.669 4.839 4.170 -0.000 0.000 0.249 140 I C 0.715 176.880 176.117 0.080 0.000 1.216 140 I CA 0.383 61.736 61.300 0.088 0.000 0.905 140 I CB -0.445 37.593 38.000 0.064 0.000 1.618 140 I HN 1.196 nan 8.210 nan 0.000 0.853 141 S N 0.000 115.737 115.700 0.061 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 nan 58.200 nan 0.000 1.107 141 S CB 0.000 nan 63.200 nan 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517