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 1hqz_1_2 DATA FIRST_RESID 3 DATA SEQUENCE LEPIDYTTHS REIDAEYLKI VRGSDPDTTW LIISPNAKKE YEPESTGSSF DATA SEQUENCE HDFLQLFDET KVQYGLARVS PPGSDVEKII IIGWCPDSAP LKTRASFAAN DATA SEQUENCE FAAVANNLFK GYHVQVTARD EDDLDENELL MKISNAAGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.881 176.870 0.019 0.000 1.165 3 L CA 0.000 54.851 54.840 0.019 0.000 0.813 3 L CB 0.000 42.066 42.059 0.013 0.000 0.961 4 E N 6.363 126.581 120.200 0.031 0.000 2.299 4 E HA 0.359 4.708 4.350 -0.001 0.000 0.272 4 E C -2.244 174.374 176.600 0.030 0.000 1.043 4 E CA -1.283 55.138 56.400 0.035 0.000 0.895 4 E CB 0.899 30.632 29.700 0.055 0.000 1.011 4 E HN 0.356 nan 8.360 nan 0.000 0.432 5 P HA 0.150 nan 4.420 nan 0.000 0.279 5 P C -0.523 176.764 177.300 -0.021 0.000 1.239 5 P CA -0.237 62.848 63.100 -0.024 0.000 0.789 5 P CB 0.739 32.410 31.700 -0.048 0.000 0.933 6 I N 1.984 122.516 120.570 -0.063 0.000 2.472 6 I HA 0.189 4.359 4.170 -0.001 0.000 0.290 6 I C -0.203 175.810 176.117 -0.174 0.000 1.016 6 I CA -0.260 61.002 61.300 -0.064 0.000 1.348 6 I CB 0.823 38.742 38.000 -0.136 0.000 1.417 6 I HN 0.252 nan 8.210 nan 0.000 0.521 7 D N 6.361 126.753 120.400 -0.012 0.000 2.473 7 D HA 0.176 4.815 4.640 -0.001 0.000 0.226 7 D C -0.543 175.798 176.300 0.069 0.000 1.089 7 D CA -0.264 53.705 54.000 -0.053 0.000 0.883 7 D CB 0.358 41.199 40.800 0.067 0.000 1.029 7 D HN 0.404 nan 8.370 nan 0.000 0.517 8 Y N 1.007 121.331 120.300 0.040 0.000 2.682 8 Y HA 0.271 4.821 4.550 -0.001 0.000 0.251 8 Y C 1.272 177.202 175.900 0.051 0.000 1.172 8 Y CA -0.206 57.918 58.100 0.041 0.000 1.186 8 Y CB -0.499 37.893 38.460 -0.114 0.000 1.216 8 Y HN 0.177 nan 8.280 nan 0.000 0.540 9 T N -5.190 109.402 114.554 0.062 0.000 3.034 9 T HA -0.005 4.344 4.350 -0.001 0.000 0.248 9 T C 1.467 176.224 174.700 0.094 0.000 1.040 9 T CA 1.009 63.154 62.100 0.074 0.000 1.107 9 T CB -0.656 68.183 68.868 -0.049 0.000 0.932 9 T HN 0.181 nan 8.240 nan 0.000 0.474 10 T N 1.377 116.004 114.554 0.122 0.000 2.977 10 T HA -0.054 4.295 4.350 -0.001 0.000 0.271 10 T C 0.430 175.126 174.700 -0.007 0.000 1.105 10 T CA 1.298 63.456 62.100 0.097 0.000 1.116 10 T CB -0.297 68.691 68.868 0.200 0.000 0.878 10 T HN 0.642 nan 8.240 nan 0.000 0.509 11 H N -1.085 118.040 119.070 0.092 0.000 2.777 11 H HA 0.284 4.840 4.556 -0.001 0.000 0.244 11 H C 1.711 177.107 175.328 0.114 0.000 1.185 11 H CA -0.081 56.026 56.048 0.098 0.000 0.945 11 H CB 0.154 29.981 29.762 0.109 0.000 1.994 11 H HN 0.218 nan 8.280 nan 0.000 0.638 12 S N 0.023 115.838 115.700 0.192 0.000 2.402 12 S HA -0.315 4.154 4.470 -0.001 0.000 0.233 12 S C 2.141 176.824 174.600 0.138 0.000 1.030 12 S CA 1.553 59.853 58.200 0.167 0.000 1.003 12 S CB 0.120 63.401 63.200 0.135 0.000 0.813 12 S HN 0.500 nan 8.310 nan 0.000 0.477 13 R N 1.506 122.071 120.500 0.108 0.000 2.070 13 R HA -0.137 4.202 4.340 -0.001 0.000 0.233 13 R C 2.115 178.481 176.300 0.109 0.000 1.137 13 R CA 1.945 58.099 56.100 0.089 0.000 0.945 13 R CB -0.308 30.025 30.300 0.055 0.000 0.845 13 R HN 0.468 nan 8.270 nan 0.000 0.430 14 E N 0.402 120.682 120.200 0.133 0.000 2.072 14 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 14 E C 1.954 178.647 176.600 0.156 0.000 0.982 14 E CA 1.435 57.916 56.400 0.135 0.000 0.803 14 E CB -0.141 29.655 29.700 0.159 0.000 0.755 14 E HN 0.401 nan 8.360 nan 0.000 0.453 15 I N 1.384 122.071 120.570 0.195 0.000 2.142 15 I HA -0.263 3.906 4.170 -0.001 0.000 0.240 15 I C 1.510 177.778 176.117 0.253 0.000 1.078 15 I CA 1.272 62.712 61.300 0.233 0.000 1.343 15 I CB -0.330 37.813 38.000 0.238 0.000 1.046 15 I HN 0.067 nan 8.210 nan 0.000 0.405 16 D N 1.195 121.723 120.400 0.214 0.000 2.144 16 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 16 D C 2.215 178.658 176.300 0.238 0.000 0.984 16 D CA 1.525 55.677 54.000 0.253 0.000 0.834 16 D CB -0.193 40.715 40.800 0.180 0.000 0.955 16 D HN 0.371 nan 8.370 nan 0.000 0.465 17 A N 1.334 124.246 122.820 0.153 0.000 1.877 17 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 17 A C 2.066 179.692 177.584 0.070 0.000 1.186 17 A CA 1.246 53.339 52.037 0.093 0.000 0.620 17 A CB -0.236 18.804 19.000 0.066 0.000 0.822 17 A HN 0.016 nan 8.150 nan 0.000 0.443 18 E N -1.038 119.216 120.200 0.091 0.000 2.106 18 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 18 E C 1.802 178.428 176.600 0.044 0.000 0.984 18 E CA 1.380 57.805 56.400 0.042 0.000 0.806 18 E CB -0.686 29.045 29.700 0.050 0.000 0.750 18 E HN 0.794 nan 8.360 nan 0.000 0.458 19 Y N 1.848 122.159 120.300 0.018 0.000 2.070 19 Y HA -0.213 4.336 4.550 -0.002 0.000 0.280 19 Y C 2.210 178.101 175.900 -0.015 0.000 1.148 19 Y CA 1.556 59.652 58.100 -0.006 0.000 1.125 19 Y CB -0.669 37.868 38.460 0.128 0.000 0.975 19 Y HN -0.074 nan 8.280 nan 0.000 0.492 20 L N 0.292 121.352 121.223 -0.271 0.000 2.042 20 L HA -0.286 4.054 4.340 -0.001 0.000 0.210 20 L C 2.542 179.266 176.870 -0.244 0.000 1.076 20 L CA 2.004 56.639 54.840 -0.342 0.000 0.749 20 L CB -0.622 41.380 42.059 -0.095 0.000 0.893 20 L HN 0.237 nan 8.230 nan 0.000 0.432 21 K N 0.086 120.399 120.400 -0.144 0.000 2.074 21 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 21 K C 2.003 178.519 176.600 -0.141 0.000 1.048 21 K CA 1.462 57.679 56.287 -0.117 0.000 0.926 21 K CB -0.232 32.215 32.500 -0.089 0.000 0.713 21 K HN 0.288 nan 8.250 nan 0.000 0.444 22 I N 0.765 121.232 120.570 -0.173 0.000 2.133 22 I HA -0.234 3.935 4.170 -0.001 0.000 0.238 22 I C 2.366 178.379 176.117 -0.173 0.000 1.074 22 I CA 1.082 62.284 61.300 -0.162 0.000 1.342 22 I CB -0.483 37.420 38.000 -0.161 0.000 1.053 22 I HN 0.007 nan 8.210 nan 0.000 0.404 23 V N -1.017 118.728 119.914 -0.282 0.000 2.759 23 V HA -0.148 3.972 4.120 -0.001 0.000 0.256 23 V C 2.206 178.203 176.094 -0.161 0.000 1.080 23 V CA 1.413 63.572 62.300 -0.234 0.000 1.101 23 V CB -0.931 30.667 31.823 -0.375 0.000 0.698 23 V HN 0.342 nan 8.190 nan 0.000 0.477 24 R N 0.783 121.182 120.500 -0.168 0.000 2.223 24 R HA 0.347 4.687 4.340 -0.001 0.000 0.198 24 R C 1.716 177.970 176.300 -0.076 0.000 0.984 24 R CA 0.619 56.655 56.100 -0.107 0.000 1.018 24 R CB -0.006 30.231 30.300 -0.105 0.000 0.945 24 R HN 0.696 nan 8.270 nan 0.000 0.479 25 G N 1.291 110.042 108.800 -0.082 0.000 2.221 25 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.265 25 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.265 25 G C 0.673 175.540 174.900 -0.054 0.000 1.041 25 G CA 0.618 45.682 45.100 -0.060 0.000 0.807 25 G HN 0.456 nan 8.290 nan 0.000 0.502 26 S N -1.654 114.009 115.700 -0.061 0.000 2.562 26 S HA 0.305 4.775 4.470 -0.001 0.000 0.221 26 S C 0.486 175.058 174.600 -0.046 0.000 0.975 26 S CA 0.797 58.967 58.200 -0.050 0.000 0.918 26 S CB 0.722 63.891 63.200 -0.052 0.000 0.772 26 S HN 0.520 nan 8.310 nan 0.000 0.531 27 D N 1.292 121.660 120.400 -0.053 0.000 2.478 27 D HA 0.298 4.937 4.640 -0.001 0.000 0.240 27 D C -2.251 174.018 176.300 -0.053 0.000 1.364 27 D CA -1.922 52.047 54.000 -0.051 0.000 0.987 27 D CB 2.064 42.828 40.800 -0.060 0.000 1.328 27 D HN -0.090 nan 8.370 nan 0.000 0.584 28 P HA -0.075 nan 4.420 nan 0.000 0.223 28 P C 0.449 177.729 177.300 -0.034 0.000 1.144 28 P CA 0.633 63.715 63.100 -0.029 0.000 0.783 28 P CB 0.652 32.341 31.700 -0.018 0.000 0.771 29 D N -0.462 119.908 120.400 -0.049 0.000 2.317 29 D HA -0.003 4.636 4.640 -0.001 0.000 0.211 29 D C 0.269 176.497 176.300 -0.119 0.000 0.966 29 D CA 1.047 55.009 54.000 -0.064 0.000 0.876 29 D CB -0.082 40.682 40.800 -0.060 0.000 0.927 29 D HN 0.164 nan 8.370 nan 0.000 0.519 30 T N -0.402 114.073 114.554 -0.132 0.000 3.009 30 T HA 0.237 4.586 4.350 -0.001 0.000 0.346 30 T C 0.871 175.469 174.700 -0.170 0.000 1.092 30 T CA -0.456 61.519 62.100 -0.210 0.000 1.080 30 T CB 1.384 70.137 68.868 -0.192 0.000 1.037 30 T HN -0.006 nan 8.240 nan 0.000 0.487 31 T N -1.421 113.037 114.554 -0.160 0.000 3.040 31 T HA 0.256 4.606 4.350 -0.001 0.000 0.266 31 T C 0.320 175.023 174.700 0.005 0.000 1.005 31 T CA -0.576 61.495 62.100 -0.047 0.000 0.906 31 T CB 0.303 69.199 68.868 0.047 0.000 1.082 31 T HN 0.729 nan 8.240 nan 0.000 0.531 32 W N 0.457 121.651 121.300 -0.176 0.000 3.118 32 W HA 0.776 5.435 4.660 -0.002 0.000 0.328 32 W C -2.653 173.756 176.519 -0.184 0.000 1.239 32 W CA -1.771 55.377 57.345 -0.328 0.000 1.176 32 W CB 1.148 30.236 29.460 -0.620 0.000 1.433 32 W HN 0.073 nan 8.180 nan 0.000 0.562 33 L N 2.658 124.007 121.223 0.209 0.000 2.472 33 L HA 0.764 5.103 4.340 -0.001 0.000 0.260 33 L C -1.862 175.279 176.870 0.452 0.000 0.963 33 L CA -0.860 54.103 54.840 0.205 0.000 0.829 33 L CB 2.233 44.319 42.059 0.046 0.000 1.348 33 L HN 0.495 nan 8.230 nan 0.000 0.408 34 I N 5.351 126.165 120.570 0.407 0.000 2.499 34 I HA 0.485 4.654 4.170 -0.001 0.000 0.288 34 I C -0.636 175.674 176.117 0.321 0.000 1.048 34 I CA -0.681 60.828 61.300 0.349 0.000 1.062 34 I CB 1.957 39.989 38.000 0.053 0.000 1.238 34 I HN 0.640 nan 8.210 nan 0.000 0.426 35 I N 2.516 123.359 120.570 0.455 0.000 2.412 35 I HA 0.726 4.895 4.170 -0.001 0.000 0.296 35 I C -0.337 176.068 176.117 0.480 0.000 0.987 35 I CA -0.206 61.369 61.300 0.458 0.000 1.180 35 I CB 1.914 40.259 38.000 0.575 0.000 1.340 35 I HN 0.440 nan 8.210 nan 0.000 0.455 36 S N 5.844 121.677 115.700 0.221 0.000 2.599 36 S HA 0.681 5.151 4.470 -0.001 0.000 0.287 36 S C -2.865 171.438 174.600 -0.494 0.000 1.105 36 S CA -1.515 56.659 58.200 -0.043 0.000 0.899 36 S CB 2.221 65.412 63.200 -0.016 0.000 1.100 36 S HN 0.643 nan 8.310 nan 0.000 0.482 37 P HA 0.258 nan 4.420 nan 0.000 0.286 37 P C -0.952 176.160 177.300 -0.314 0.000 1.269 37 P CA -0.394 62.243 63.100 -0.772 0.000 0.787 37 P CB 0.390 31.659 31.700 -0.718 0.000 0.920 38 N N 2.599 121.164 118.700 -0.226 0.000 2.374 38 N HA 0.169 4.908 4.740 -0.001 0.000 0.284 38 N C 1.457 176.923 175.510 -0.075 0.000 1.280 38 N CA -0.311 52.663 53.050 -0.125 0.000 0.963 38 N CB -0.835 37.587 38.487 -0.108 0.000 1.141 38 N HN 0.295 nan 8.380 nan 0.000 0.565 39 A N -0.449 122.347 122.820 -0.039 0.000 1.948 39 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 39 A C 1.481 179.062 177.584 -0.005 0.000 1.177 39 A CA 1.496 53.523 52.037 -0.017 0.000 0.636 39 A CB -0.738 18.259 19.000 -0.005 0.000 0.815 39 A HN 0.717 nan 8.150 nan 0.000 0.449 40 K N -0.619 119.784 120.400 0.004 0.000 2.504 40 K HA 0.149 4.469 4.320 -0.001 0.000 0.199 40 K C -0.302 176.313 176.600 0.026 0.000 1.028 40 K CA 0.175 56.475 56.287 0.022 0.000 1.164 40 K CB 0.039 32.565 32.500 0.043 0.000 0.877 40 K HN 0.462 nan 8.250 nan 0.000 0.508 41 K N 0.828 121.229 120.400 0.002 0.000 3.160 41 K HA -0.196 4.123 4.320 -0.001 0.000 0.280 41 K C -1.083 175.545 176.600 0.047 0.000 1.154 41 K CA 0.887 57.182 56.287 0.013 0.000 0.822 41 K CB -1.409 31.126 32.500 0.057 0.000 1.239 41 K HN 0.406 nan 8.250 nan 0.000 0.489 42 E N 0.462 120.668 120.200 0.010 0.000 2.174 42 E HA 0.221 4.571 4.350 -0.001 0.000 0.282 42 E C -0.671 175.908 176.600 -0.035 0.000 0.992 42 E CA -0.740 55.701 56.400 0.068 0.000 0.803 42 E CB 0.621 30.389 29.700 0.114 0.000 1.090 42 E HN 0.035 nan 8.360 nan 0.000 0.396 43 Y N 2.592 122.915 120.300 0.039 0.000 2.335 43 Y HA 0.098 4.648 4.550 -0.001 0.000 0.331 43 Y C 0.650 176.537 175.900 -0.020 0.000 1.094 43 Y CA 0.137 58.273 58.100 0.059 0.000 1.253 43 Y CB 0.741 39.300 38.460 0.165 0.000 1.203 43 Y HN 0.477 nan 8.280 nan 0.000 0.508 44 E N 4.109 124.325 120.200 0.026 0.000 2.413 44 E HA 0.430 4.780 4.350 -0.001 0.000 0.277 44 E C -3.213 173.440 176.600 0.088 0.000 0.958 44 E CA -2.806 53.584 56.400 -0.016 0.000 0.779 44 E CB 2.267 31.755 29.700 -0.354 0.000 1.278 44 E HN 0.142 nan 8.360 nan 0.000 0.456 45 P HA -0.056 nan 4.420 nan 0.000 0.265 45 P C -0.233 177.109 177.300 0.070 0.000 1.222 45 P CA 0.580 63.758 63.100 0.129 0.000 0.767 45 P CB 1.054 32.823 31.700 0.115 0.000 0.801 46 E N 2.787 123.033 120.200 0.076 0.000 2.201 46 E HA 0.048 4.397 4.350 -0.001 0.000 0.193 46 E C -0.312 176.307 176.600 0.032 0.000 0.957 46 E CA 0.266 56.688 56.400 0.036 0.000 0.858 46 E CB 0.457 30.172 29.700 0.024 0.000 0.816 46 E HN 0.362 nan 8.360 nan 0.000 0.475 47 S N -0.449 115.286 115.700 0.058 0.000 2.556 47 S HA 0.491 4.960 4.470 -0.001 0.000 0.271 47 S C -0.899 173.603 174.600 -0.164 0.000 1.135 47 S CA -0.555 57.662 58.200 0.028 0.000 0.858 47 S CB 1.940 65.269 63.200 0.215 0.000 1.114 47 S HN 0.344 nan 8.310 nan 0.000 0.468 48 T N -1.427 112.788 114.554 -0.564 0.000 2.853 48 T HA 0.937 5.286 4.350 -0.001 0.000 0.311 48 T C -0.263 173.581 174.700 -1.427 0.000 1.307 48 T CA -0.447 61.014 62.100 -1.065 0.000 1.019 48 T CB 1.691 70.248 68.868 -0.520 0.000 1.264 48 T HN 1.266 nan 8.240 nan 0.000 0.497 49 G N -0.226 107.462 108.800 -1.854 0.000 2.430 49 G HA2 0.509 4.469 3.960 -0.001 0.000 0.300 49 G HA3 0.509 4.469 3.960 -0.001 0.000 0.300 49 G C 0.143 174.666 174.900 -0.629 0.000 1.330 49 G CA 0.027 44.564 45.100 -0.938 0.000 0.813 49 G HN 1.474 nan 8.290 nan 0.000 0.487 50 S N -1.842 113.867 115.700 0.014 0.000 2.520 50 S HA 0.370 4.839 4.470 -0.001 0.000 0.219 50 S C 1.033 175.848 174.600 0.359 0.000 1.028 50 S CA 0.993 59.275 58.200 0.137 0.000 0.921 50 S CB 0.445 63.682 63.200 0.063 0.000 0.844 50 S HN 1.234 nan 8.310 nan 0.000 0.495 51 S N 0.995 116.999 115.700 0.507 0.000 2.452 51 S HA 0.445 4.915 4.470 -0.001 0.000 0.284 51 S C 0.356 175.182 174.600 0.377 0.000 1.171 51 S CA -0.785 57.657 58.200 0.403 0.000 1.064 51 S CB 0.097 63.480 63.200 0.305 0.000 0.967 51 S HN 0.323 nan 8.310 nan 0.000 0.484 52 F N 5.314 125.353 119.950 0.149 0.000 2.216 52 F HA -0.090 4.436 4.527 -0.001 0.000 0.300 52 F C 2.250 178.074 175.800 0.041 0.000 1.085 52 F CA 2.104 60.141 58.000 0.061 0.000 1.326 52 F CB -0.378 38.683 39.000 0.101 0.000 1.027 52 F HN 0.935 nan 8.300 nan 0.000 0.497 53 H N -0.464 118.631 119.070 0.042 0.000 2.387 53 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 53 H C 1.534 176.761 175.328 -0.168 0.000 1.090 53 H CA 1.953 57.954 56.048 -0.079 0.000 1.332 53 H CB -0.152 29.621 29.762 0.018 0.000 1.386 53 H HN 0.210 nan 8.280 nan 0.000 0.516 54 D N 0.077 120.455 120.400 -0.037 0.000 2.117 54 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 54 D C 2.025 178.008 176.300 -0.528 0.000 0.982 54 D CA 0.620 54.552 54.000 -0.114 0.000 0.828 54 D CB -0.683 40.236 40.800 0.198 0.000 0.967 54 D HN 0.272 nan 8.370 nan 0.000 0.464 55 F N 1.446 120.673 119.950 -1.205 0.000 2.063 55 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 55 F C 1.840 177.053 175.800 -0.978 0.000 1.109 55 F CA 1.376 58.306 58.000 -1.784 0.000 1.212 55 F CB -0.560 37.473 39.000 -1.613 0.000 0.973 55 F HN -0.057 nan 8.300 nan 0.000 0.480 56 L N -0.315 120.394 121.223 -0.857 0.000 2.456 56 L HA -0.147 4.192 4.340 -0.001 0.000 0.224 56 L C 1.588 178.143 176.870 -0.525 0.000 1.148 56 L CA 0.928 55.337 54.840 -0.720 0.000 0.825 56 L CB -0.638 41.032 42.059 -0.649 0.000 0.937 56 L HN 0.330 nan 8.230 nan 0.000 0.450 57 Q N -0.674 118.811 119.800 -0.524 0.000 2.194 57 Q HA 0.200 4.539 4.340 -0.001 0.000 0.214 57 Q C 1.217 176.995 176.000 -0.370 0.000 0.838 57 Q CA -0.082 55.492 55.803 -0.382 0.000 0.972 57 Q CB 0.720 29.270 28.738 -0.314 0.000 1.131 57 Q HN 0.487 nan 8.270 nan 0.000 0.498 58 L N 0.316 121.214 121.223 -0.541 0.000 2.700 58 L HA 0.301 4.641 4.340 -0.001 0.000 0.234 58 L C -0.189 176.285 176.870 -0.660 0.000 1.156 58 L CA 0.096 54.630 54.840 -0.510 0.000 0.946 58 L CB -0.041 41.752 42.059 -0.444 0.000 1.216 58 L HN 0.133 nan 8.230 nan 0.000 0.493 59 F N 0.256 119.818 119.950 -0.647 0.000 2.385 59 F HA 0.215 4.741 4.527 -0.001 0.000 0.336 59 F C 0.890 176.342 175.800 -0.580 0.000 1.100 59 F CA -0.460 57.013 58.000 -0.879 0.000 1.116 59 F CB 0.896 38.786 39.000 -1.850 0.000 1.166 59 F HN -0.128 nan 8.300 nan 0.000 0.511 60 D N 2.659 122.979 120.400 -0.133 0.000 2.317 60 D HA 0.051 4.691 4.640 -0.001 0.000 0.234 60 D C 0.757 177.297 176.300 0.400 0.000 1.112 60 D CA -0.200 53.853 54.000 0.089 0.000 0.840 60 D CB 1.001 41.843 40.800 0.070 0.000 1.078 60 D HN 0.776 nan 8.370 nan 0.000 0.486 61 E N 0.982 121.384 120.200 0.337 0.000 2.510 61 E HA -0.143 4.206 4.350 -0.001 0.000 0.202 61 E C 0.842 177.530 176.600 0.146 0.000 1.072 61 E CA 0.738 57.345 56.400 0.346 0.000 0.883 61 E CB -0.219 29.600 29.700 0.199 0.000 0.818 61 E HN 0.365 nan 8.360 nan 0.000 0.548 62 T N -2.211 112.422 114.554 0.131 0.000 3.084 62 T HA 0.264 4.613 4.350 -0.001 0.000 0.270 62 T C 0.113 174.845 174.700 0.053 0.000 1.008 62 T CA -0.696 61.435 62.100 0.050 0.000 0.900 62 T CB 0.185 69.071 68.868 0.031 0.000 1.084 62 T HN -0.050 nan 8.240 nan 0.000 0.538 63 K N 0.736 121.211 120.400 0.126 0.000 2.469 63 K HA 0.643 4.963 4.320 -0.001 0.000 0.254 63 K C -1.384 175.317 176.600 0.169 0.000 0.939 63 K CA -0.954 55.404 56.287 0.118 0.000 0.812 63 K CB 3.090 35.654 32.500 0.107 0.000 1.301 63 K HN -0.100 nan 8.250 nan 0.000 0.433 64 V N 3.398 123.379 119.914 0.112 0.000 2.455 64 V HA 0.124 4.244 4.120 -0.001 0.000 0.273 64 V C -0.219 175.999 176.094 0.205 0.000 1.045 64 V CA 0.009 62.348 62.300 0.065 0.000 0.976 64 V CB 0.718 32.602 31.823 0.102 0.000 0.993 64 V HN 0.694 nan 8.190 nan 0.000 0.475 65 Q N 3.678 123.577 119.800 0.165 0.000 2.528 65 Q HA 0.652 4.991 4.340 -0.001 0.000 0.289 65 Q C -1.875 174.045 176.000 -0.134 0.000 1.091 65 Q CA -0.832 55.113 55.803 0.236 0.000 0.797 65 Q CB 3.024 32.002 28.738 0.401 0.000 1.466 65 Q HN 0.675 nan 8.270 nan 0.000 0.436 66 Y N -0.879 119.740 120.300 0.533 0.000 2.373 66 Y HA 0.646 5.196 4.550 -0.001 0.000 0.336 66 Y C 0.215 176.521 175.900 0.677 0.000 0.979 66 Y CA -0.909 57.497 58.100 0.510 0.000 1.080 66 Y CB 2.314 40.997 38.460 0.372 0.000 1.190 66 Y HN 0.700 nan 8.280 nan 0.000 0.446 67 G N 2.173 111.484 108.800 0.853 0.000 2.432 67 G HA2 0.654 4.613 3.960 -0.001 0.000 0.331 67 G HA3 0.654 4.613 3.960 -0.001 0.000 0.331 67 G C -2.152 173.153 174.900 0.675 0.000 1.170 67 G CA -0.748 44.888 45.100 0.892 0.000 0.943 67 G HN 0.500 nan 8.290 nan 0.000 0.483 68 L N 1.232 122.654 121.223 0.330 0.000 2.409 68 L HA 0.864 5.204 4.340 -0.001 0.000 0.272 68 L C -0.301 176.482 176.870 -0.144 0.000 0.980 68 L CA -0.547 54.279 54.840 -0.022 0.000 0.826 68 L CB 1.759 43.480 42.059 -0.564 0.000 1.268 68 L HN 0.891 nan 8.230 nan 0.000 0.407 69 A N 4.814 127.573 122.820 -0.102 0.000 2.486 69 A HA 0.780 5.100 4.320 -0.001 0.000 0.300 69 A C -1.249 176.320 177.584 -0.026 0.000 1.048 69 A CA -0.755 51.177 52.037 -0.176 0.000 0.696 69 A CB 1.503 20.274 19.000 -0.381 0.000 1.278 69 A HN 0.714 nan 8.150 nan 0.000 0.405 70 R N 1.845 122.325 120.500 -0.033 0.000 2.265 70 R HA 0.647 4.986 4.340 -0.001 0.000 0.328 70 R C -1.654 174.603 176.300 -0.072 0.000 0.969 70 R CA -0.145 55.940 56.100 -0.026 0.000 0.832 70 R CB 0.852 31.135 30.300 -0.030 0.000 1.139 70 R HN 0.552 nan 8.270 nan 0.000 0.457 71 V N 2.045 121.877 119.914 -0.137 0.000 2.971 71 V HA 0.364 4.484 4.120 -0.001 0.000 0.309 71 V C -0.676 175.297 176.094 -0.201 0.000 1.130 71 V CA -0.958 61.186 62.300 -0.260 0.000 0.964 71 V CB 2.047 33.465 31.823 -0.676 0.000 1.029 71 V HN 0.723 nan 8.190 nan 0.000 0.427 72 S N 3.980 119.580 115.700 -0.168 0.000 2.532 72 S HA 0.614 5.083 4.470 -0.001 0.000 0.318 72 S C -2.323 172.206 174.600 -0.117 0.000 1.083 72 S CA -1.200 56.928 58.200 -0.120 0.000 1.131 72 S CB 0.832 63.985 63.200 -0.078 0.000 0.973 72 S HN 0.626 nan 8.310 nan 0.000 0.468 73 P HA 0.180 nan 4.420 nan 0.000 0.269 73 P C -1.931 175.344 177.300 -0.043 0.000 1.217 73 P CA -1.023 62.031 63.100 -0.077 0.000 0.783 73 P CB 0.081 31.745 31.700 -0.058 0.000 0.898 74 P HA -0.251 nan 4.420 nan 0.000 0.217 74 P C 1.431 178.724 177.300 -0.011 0.000 1.151 74 P CA 2.131 65.226 63.100 -0.007 0.000 0.849 74 P CB -0.404 31.300 31.700 0.007 0.000 0.787 75 G N -0.491 108.302 108.800 -0.013 0.000 2.863 75 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 75 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 75 G C 0.951 175.840 174.900 -0.017 0.000 1.315 75 G CA 1.916 47.008 45.100 -0.014 0.000 0.796 75 G HN 0.516 nan 8.290 nan 0.000 0.669 76 S N -1.720 113.965 115.700 -0.026 0.000 2.788 76 S HA 0.535 5.005 4.470 -0.001 0.000 0.291 76 S C 0.025 174.605 174.600 -0.033 0.000 1.061 76 S CA 0.077 58.261 58.200 -0.027 0.000 0.923 76 S CB 1.483 64.665 63.200 -0.030 0.000 1.339 76 S HN 0.092 nan 8.310 nan 0.000 0.591 77 D N 0.283 120.663 120.400 -0.033 0.000 2.402 77 D HA 0.339 4.978 4.640 -0.001 0.000 0.216 77 D C -0.322 175.951 176.300 -0.045 0.000 1.128 77 D CA -0.070 53.909 54.000 -0.035 0.000 0.833 77 D CB 0.308 41.093 40.800 -0.026 0.000 0.971 77 D HN 0.278 nan 8.370 nan 0.000 0.503 78 V N 1.732 121.613 119.914 -0.055 0.000 2.637 78 V HA 0.036 4.155 4.120 -0.001 0.000 0.296 78 V C 0.765 176.806 176.094 -0.089 0.000 1.046 78 V CA -0.137 62.121 62.300 -0.071 0.000 1.066 78 V CB 1.220 32.993 31.823 -0.085 0.000 0.968 78 V HN -0.001 nan 8.190 nan 0.000 0.483 79 E N 3.827 123.975 120.200 -0.086 0.000 2.174 79 E HA 0.469 4.818 4.350 -0.001 0.000 0.282 79 E C -0.677 175.855 176.600 -0.113 0.000 0.992 79 E CA -0.707 55.643 56.400 -0.082 0.000 0.803 79 E CB 1.974 31.646 29.700 -0.047 0.000 1.090 79 E HN 0.437 nan 8.360 nan 0.000 0.396 80 K N 1.632 121.966 120.400 -0.110 0.000 2.281 80 K HA 0.517 4.837 4.320 -0.001 0.000 0.242 80 K C -0.487 176.208 176.600 0.159 0.000 0.971 80 K CA -0.675 55.558 56.287 -0.090 0.000 0.834 80 K CB 1.347 33.752 32.500 -0.159 0.000 1.181 80 K HN 0.313 nan 8.250 nan 0.000 0.435 81 I N 3.020 123.890 120.570 0.501 0.000 2.354 81 I HA 0.427 4.596 4.170 -0.001 0.000 0.292 81 I C -0.336 175.963 176.117 0.302 0.000 0.989 81 I CA -0.632 60.843 61.300 0.291 0.000 1.188 81 I CB 1.084 39.201 38.000 0.195 0.000 1.342 81 I HN 0.593 nan 8.210 nan 0.000 0.457 82 I N 7.759 128.480 120.570 0.252 0.000 2.509 82 I HA 0.530 4.700 4.170 -0.001 0.000 0.293 82 I C -0.733 175.583 176.117 0.332 0.000 1.020 82 I CA -0.778 60.707 61.300 0.308 0.000 1.088 82 I CB 1.905 40.104 38.000 0.332 0.000 1.267 82 I HN 0.540 nan 8.210 nan 0.000 0.430 83 I N 5.870 126.636 120.570 0.327 0.000 2.433 83 I HA 0.561 4.731 4.170 -0.001 0.000 0.292 83 I C -1.277 175.122 176.117 0.469 0.000 1.001 83 I CA -0.678 60.861 61.300 0.398 0.000 1.119 83 I CB 1.827 40.018 38.000 0.317 0.000 1.289 83 I HN 0.433 nan 8.210 nan 0.000 0.438 84 I N 5.015 125.894 120.570 0.515 0.000 2.378 84 I HA 0.422 4.592 4.170 -0.001 0.000 0.291 84 I C 0.523 176.719 176.117 0.130 0.000 0.992 84 I CA -0.572 60.920 61.300 0.319 0.000 1.154 84 I CB 2.006 40.111 38.000 0.175 0.000 1.315 84 I HN 0.856 nan 8.210 nan 0.000 0.448 85 G N 6.581 115.205 108.800 -0.294 0.000 2.571 85 G HA2 0.098 4.058 3.960 -0.001 0.000 0.327 85 G HA3 0.098 4.058 3.960 -0.001 0.000 0.327 85 G C -0.804 173.920 174.900 -0.293 0.000 1.008 85 G CA -0.348 44.268 45.100 -0.807 0.000 1.136 85 G HN 0.710 nan 8.290 nan 0.000 0.444 86 W N 4.550 125.537 121.300 -0.521 0.000 2.433 86 W HA 0.412 5.071 4.660 -0.002 0.000 0.331 86 W C -0.994 175.156 176.519 -0.615 0.000 1.110 86 W CA -1.195 55.806 57.345 -0.574 0.000 1.450 86 W CB 1.304 30.435 29.460 -0.549 0.000 1.348 86 W HN 0.330 nan 8.180 nan 0.000 0.415 87 C N 11.287 129.879 119.300 -1.180 0.000 2.787 87 C HA 0.364 4.823 4.460 -0.001 0.000 0.265 87 C C -1.685 172.685 174.990 -1.034 0.000 1.190 87 C CA -2.062 56.231 59.018 -1.208 0.000 1.616 87 C CB -0.576 26.034 27.740 -1.885 0.000 1.732 87 C HN 0.452 nan 8.230 nan 0.000 0.433 88 P HA 0.198 nan 4.420 nan 0.000 0.272 88 P C 0.263 177.280 177.300 -0.471 0.000 1.223 88 P CA 0.421 63.011 63.100 -0.851 0.000 0.784 88 P CB 1.045 32.294 31.700 -0.753 0.000 0.923 89 D N 0.456 120.643 120.400 -0.355 0.000 2.178 89 D HA -0.090 4.549 4.640 -0.001 0.000 0.201 89 D C 1.676 177.878 176.300 -0.164 0.000 0.980 89 D CA 1.507 55.370 54.000 -0.229 0.000 0.842 89 D CB -0.415 40.277 40.800 -0.179 0.000 0.948 89 D HN 0.292 nan 8.370 nan 0.000 0.472 90 S N 0.110 115.721 115.700 -0.148 0.000 2.561 90 S HA 0.165 4.635 4.470 -0.001 0.000 0.225 90 S C 0.975 175.530 174.600 -0.075 0.000 0.977 90 S CA -0.024 58.123 58.200 -0.088 0.000 0.926 90 S CB 0.082 63.249 63.200 -0.056 0.000 0.769 90 S HN 0.321 nan 8.310 nan 0.000 0.533 91 A N 2.580 125.335 122.820 -0.109 0.000 2.346 91 A HA 0.448 4.767 4.320 -0.001 0.000 0.252 91 A C -2.483 175.069 177.584 -0.052 0.000 1.089 91 A CA -1.341 50.652 52.037 -0.073 0.000 0.797 91 A CB -0.399 18.535 19.000 -0.109 0.000 1.047 91 A HN 0.095 nan 8.150 nan 0.000 0.494 92 P HA 0.018 nan 4.420 nan 0.000 0.265 92 P C 0.986 178.281 177.300 -0.009 0.000 1.193 92 P CA -0.216 62.880 63.100 -0.007 0.000 0.765 92 P CB 0.402 32.110 31.700 0.013 0.000 0.823 93 L N 5.269 126.486 121.223 -0.010 0.000 1.997 93 L HA -0.268 4.071 4.340 -0.001 0.000 0.216 93 L C 1.908 178.785 176.870 0.011 0.000 1.074 93 L CA 2.112 56.947 54.840 -0.008 0.000 0.763 93 L CB -0.758 41.297 42.059 -0.006 0.000 0.890 93 L HN 0.292 nan 8.230 nan 0.000 0.434 94 K N -1.185 119.228 120.400 0.022 0.000 2.097 94 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 94 K C 1.943 178.581 176.600 0.063 0.000 1.049 94 K CA 1.933 58.243 56.287 0.039 0.000 0.933 94 K CB -0.519 32.003 32.500 0.038 0.000 0.717 94 K HN 0.696 nan 8.250 nan 0.000 0.442 95 T N -0.866 113.731 114.554 0.071 0.000 2.821 95 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 95 T C 1.934 176.708 174.700 0.124 0.000 1.046 95 T CA 0.645 62.815 62.100 0.116 0.000 1.139 95 T CB -0.103 68.841 68.868 0.126 0.000 0.871 95 T HN 0.155 nan 8.240 nan 0.000 0.454 96 R N 1.163 121.696 120.500 0.055 0.000 2.092 96 R HA 0.218 4.557 4.340 -0.001 0.000 0.231 96 R C 2.928 179.284 176.300 0.093 0.000 1.119 96 R CA 1.142 57.257 56.100 0.025 0.000 0.970 96 R CB -0.596 29.666 30.300 -0.063 0.000 0.864 96 R HN 0.524 nan 8.270 nan 0.000 0.440 97 A N 0.238 123.101 122.820 0.072 0.000 2.067 97 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 97 A C 1.763 179.408 177.584 0.102 0.000 1.158 97 A CA 1.326 53.407 52.037 0.074 0.000 0.661 97 A CB 0.034 19.062 19.000 0.047 0.000 0.801 97 A HN 0.168 nan 8.150 nan 0.000 0.452 98 S N -1.606 114.171 115.700 0.128 0.000 2.554 98 S HA 0.172 4.641 4.470 -0.001 0.000 0.226 98 S C 1.028 175.732 174.600 0.173 0.000 0.980 98 S CA -0.320 57.954 58.200 0.123 0.000 0.939 98 S CB -0.352 62.909 63.200 0.102 0.000 0.832 98 S HN 0.579 nan 8.310 nan 0.000 0.486 99 F N 3.659 123.656 119.950 0.079 0.000 2.065 99 F HA -0.212 4.314 4.527 -0.000 0.000 0.298 99 F C 2.321 178.227 175.800 0.176 0.000 1.112 99 F CA 1.490 59.561 58.000 0.118 0.000 1.212 99 F CB -0.812 38.210 39.000 0.037 0.000 0.975 99 F HN 0.251 nan 8.300 nan 0.000 0.476 100 A N 0.473 123.309 122.820 0.026 0.000 1.892 100 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 100 A C 2.453 179.982 177.584 -0.092 0.000 1.188 100 A CA 2.507 54.506 52.037 -0.064 0.000 0.631 100 A CB -1.700 17.332 19.000 0.054 0.000 0.822 100 A HN 0.591 nan 8.150 nan 0.000 0.447 101 A N -0.078 122.722 122.820 -0.033 0.000 1.873 101 A HA -0.178 4.141 4.320 -0.001 0.000 0.215 101 A C 1.940 179.487 177.584 -0.062 0.000 1.186 101 A CA 1.743 53.757 52.037 -0.039 0.000 0.616 101 A CB -0.618 18.377 19.000 -0.008 0.000 0.823 101 A HN 0.560 nan 8.150 nan 0.000 0.442 102 N N -0.898 117.778 118.700 -0.039 0.000 2.188 102 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 102 N C 1.402 176.826 175.510 -0.144 0.000 1.018 102 N CA 1.203 54.217 53.050 -0.061 0.000 0.858 102 N CB -0.545 37.964 38.487 0.035 0.000 0.989 102 N HN 0.466 nan 8.380 nan 0.000 0.426 103 F N 2.052 121.782 119.950 -0.367 0.000 2.186 103 F HA 0.062 4.589 4.527 0.000 0.000 0.299 103 F C 2.162 177.765 175.800 -0.329 0.000 1.090 103 F CA 0.565 58.330 58.000 -0.393 0.000 1.307 103 F CB -0.728 37.861 39.000 -0.685 0.000 1.019 103 F HN -0.002 nan 8.300 nan 0.000 0.489 104 A N 0.284 122.955 122.820 -0.247 0.000 1.902 104 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 104 A C 2.499 179.951 177.584 -0.220 0.000 1.181 104 A CA 1.830 53.703 52.037 -0.274 0.000 0.623 104 A CB -1.446 17.452 19.000 -0.169 0.000 0.818 104 A HN 0.421 nan 8.150 nan 0.000 0.443 105 A N -0.514 122.203 122.820 -0.171 0.000 1.877 105 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 105 A C 2.233 179.670 177.584 -0.245 0.000 1.186 105 A CA 1.812 53.775 52.037 -0.123 0.000 0.620 105 A CB -1.040 17.947 19.000 -0.022 0.000 0.822 105 A HN 0.396 nan 8.150 nan 0.000 0.443 106 V N -0.096 119.582 119.914 -0.393 0.000 2.332 106 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 106 V C 3.053 178.878 176.094 -0.450 0.000 1.055 106 V CA 2.098 64.013 62.300 -0.641 0.000 1.038 106 V CB -1.225 30.108 31.823 -0.817 0.000 0.651 106 V HN 0.631 nan 8.190 nan 0.000 0.450 107 A N 0.231 122.850 122.820 -0.335 0.000 1.898 107 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 107 A C 2.053 179.634 177.584 -0.005 0.000 1.181 107 A CA 1.903 53.802 52.037 -0.230 0.000 0.620 107 A CB -0.500 18.200 19.000 -0.500 0.000 0.819 107 A HN 0.619 nan 8.150 nan 0.000 0.442 108 N N -0.041 118.605 118.700 -0.089 0.000 2.333 108 N HA -0.043 4.696 4.740 -0.001 0.000 0.178 108 N C 0.839 176.305 175.510 -0.073 0.000 1.018 108 N CA 1.077 54.102 53.050 -0.041 0.000 0.882 108 N CB -0.227 38.227 38.487 -0.055 0.000 0.984 108 N HN 0.518 nan 8.380 nan 0.000 0.434 109 N N -0.020 118.589 118.700 -0.150 0.000 2.407 109 N HA 0.055 4.794 4.740 -0.001 0.000 0.182 109 N C 1.459 176.781 175.510 -0.314 0.000 1.079 109 N CA 0.033 52.984 53.050 -0.165 0.000 0.882 109 N CB 0.577 39.018 38.487 -0.076 0.000 1.106 109 N HN 0.110 nan 8.380 nan 0.000 0.461 110 L N -0.325 120.580 121.223 -0.530 0.000 2.471 110 L HA 0.384 4.723 4.340 -0.001 0.000 0.186 110 L C 0.149 176.667 176.870 -0.585 0.000 1.191 110 L CA 0.834 55.234 54.840 -0.733 0.000 0.835 110 L CB -0.354 40.948 42.059 -1.261 0.000 1.092 110 L HN -0.099 nan 8.230 nan 0.000 0.495 111 F N 2.267 121.947 119.950 -0.449 0.000 2.669 111 F HA 0.192 4.718 4.527 -0.002 0.000 0.353 111 F C 0.444 176.315 175.800 0.118 0.000 1.192 111 F CA -0.679 57.196 58.000 -0.209 0.000 1.317 111 F CB -0.405 38.612 39.000 0.029 0.000 1.652 111 F HN 0.025 nan 8.300 nan 0.000 0.608 112 K N 0.268 120.810 120.400 0.237 0.000 2.295 112 K HA 0.328 4.647 4.320 -0.001 0.000 0.270 112 K C 1.033 177.774 176.600 0.236 0.000 1.011 112 K CA 0.487 56.914 56.287 0.233 0.000 0.953 112 K CB 0.988 33.564 32.500 0.125 0.000 0.956 112 K HN 0.617 nan 8.250 nan 0.000 0.477 113 G N 1.574 110.358 108.800 -0.027 0.000 2.131 113 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.223 113 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.223 113 G C -0.251 174.477 174.900 -0.287 0.000 0.990 113 G CA 0.337 45.335 45.100 -0.170 0.000 0.671 113 G HN 0.661 nan 8.290 nan 0.000 0.521 114 Y N -1.294 118.953 120.300 -0.089 0.000 2.326 114 Y HA 0.679 5.229 4.550 0.001 0.000 0.333 114 Y C 1.138 176.918 175.900 -0.200 0.000 1.240 114 Y CA -0.136 57.913 58.100 -0.084 0.000 1.365 114 Y CB 0.534 39.037 38.460 0.072 0.000 1.289 114 Y HN 0.125 nan 8.280 nan 0.000 0.548 115 H N 0.640 119.828 119.070 0.197 0.000 2.604 115 H HA 0.399 4.954 4.556 -0.002 0.000 0.273 115 H C -0.620 174.840 175.328 0.220 0.000 0.971 115 H CA 0.484 56.599 56.048 0.112 0.000 1.249 115 H CB 0.710 30.514 29.762 0.069 0.000 1.449 115 H HN 0.426 nan 8.280 nan 0.000 0.512 116 V N 0.916 121.086 119.914 0.426 0.000 2.709 116 V HA 0.272 4.392 4.120 -0.001 0.000 0.308 116 V C -0.748 175.533 176.094 0.312 0.000 1.062 116 V CA -0.997 61.504 62.300 0.335 0.000 0.901 116 V CB 2.524 34.499 31.823 0.253 0.000 1.003 116 V HN 0.199 nan 8.190 nan 0.000 0.425 117 Q N 2.428 122.359 119.800 0.218 0.000 2.340 117 Q HA 0.792 5.132 4.340 -0.001 0.000 0.268 117 Q C -2.014 174.114 176.000 0.213 0.000 1.031 117 Q CA -0.405 55.463 55.803 0.109 0.000 0.804 117 Q CB 2.371 31.035 28.738 -0.123 0.000 1.286 117 Q HN 0.618 nan 8.270 nan 0.000 0.448 118 V N 2.542 122.644 119.914 0.313 0.000 2.760 118 V HA 0.432 4.551 4.120 -0.001 0.000 0.309 118 V C -0.577 175.694 176.094 0.295 0.000 1.077 118 V CA -0.674 61.784 62.300 0.264 0.000 0.910 118 V CB 2.370 34.309 31.823 0.193 0.000 1.008 118 V HN 0.817 nan 8.190 nan 0.000 0.424 119 T N 4.144 118.841 114.554 0.239 0.000 2.749 119 T HA 0.739 5.088 4.350 -0.001 0.000 0.287 119 T C -0.069 174.628 174.700 -0.005 0.000 0.970 119 T CA -0.146 62.056 62.100 0.171 0.000 0.980 119 T CB 1.292 70.321 68.868 0.268 0.000 0.924 119 T HN 0.975 nan 8.240 nan 0.000 0.456 120 A N 3.290 126.032 122.820 -0.131 0.000 2.386 120 A HA 0.714 5.033 4.320 -0.001 0.000 0.311 120 A C 0.590 177.892 177.584 -0.471 0.000 1.068 120 A CA -0.789 51.142 52.037 -0.178 0.000 0.743 120 A CB 1.444 20.413 19.000 -0.053 0.000 1.258 120 A HN 0.860 nan 8.150 nan 0.000 0.429 121 R N -0.157 120.045 120.500 -0.496 0.000 2.310 121 R HA 0.190 4.529 4.340 -0.001 0.000 0.199 121 R C -0.638 175.187 176.300 -0.791 0.000 0.891 121 R CA 0.970 56.616 56.100 -0.757 0.000 1.060 121 R CB 0.524 30.547 30.300 -0.461 0.000 1.188 121 R HN 0.928 nan 8.270 nan 0.000 0.607 122 D N -1.550 118.659 120.400 -0.318 0.000 2.652 122 D HA 0.098 4.737 4.640 -0.001 0.000 0.285 122 D C 0.339 176.738 176.300 0.165 0.000 1.173 122 D CA -0.729 53.250 54.000 -0.035 0.000 0.981 122 D CB 0.466 41.221 40.800 -0.074 0.000 1.440 122 D HN -0.341 nan 8.370 nan 0.000 0.485 123 E N 0.026 120.304 120.200 0.131 0.000 2.209 123 E HA -0.165 4.185 4.350 -0.001 0.000 0.196 123 E C 0.859 177.454 176.600 -0.007 0.000 0.993 123 E CA 1.029 57.452 56.400 0.038 0.000 0.819 123 E CB -0.194 29.506 29.700 0.001 0.000 0.745 123 E HN 0.496 nan 8.360 nan 0.000 0.477 124 D N 1.329 121.726 120.400 -0.006 0.000 2.117 124 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 124 D C 1.099 177.388 176.300 -0.019 0.000 0.987 124 D CA 0.901 54.890 54.000 -0.017 0.000 0.829 124 D CB -0.074 40.713 40.800 -0.021 0.000 0.961 124 D HN 0.183 nan 8.370 nan 0.000 0.460 125 D N 0.302 120.691 120.400 -0.018 0.000 2.371 125 D HA -0.036 4.604 4.640 -0.001 0.000 0.221 125 D C 1.259 177.539 176.300 -0.032 0.000 0.986 125 D CA 0.276 54.264 54.000 -0.021 0.000 0.899 125 D CB 0.208 40.984 40.800 -0.039 0.000 0.902 125 D HN 0.289 nan 8.370 nan 0.000 0.530 126 L N 0.809 121.998 121.223 -0.056 0.000 3.062 126 L HA 0.182 4.521 4.340 -0.001 0.000 0.255 126 L C 0.149 176.951 176.870 -0.114 0.000 1.274 126 L CA -0.502 54.260 54.840 -0.130 0.000 1.047 126 L CB 0.256 42.176 42.059 -0.231 0.000 1.402 126 L HN -0.260 nan 8.230 nan 0.000 0.550 127 D N 0.740 121.111 120.400 -0.048 0.000 2.358 127 D HA -0.062 4.577 4.640 -0.001 0.000 0.258 127 D C 1.325 177.633 176.300 0.014 0.000 1.223 127 D CA 0.233 54.219 54.000 -0.022 0.000 0.886 127 D CB 1.007 41.809 40.800 0.004 0.000 1.120 127 D HN 0.217 nan 8.370 nan 0.000 0.482 128 E N 3.069 123.275 120.200 0.010 0.000 2.065 128 E HA -0.346 4.004 4.350 -0.001 0.000 0.201 128 E C 1.102 177.809 176.600 0.178 0.000 1.016 128 E CA 1.598 58.065 56.400 0.111 0.000 0.818 128 E CB 0.097 29.873 29.700 0.127 0.000 0.749 128 E HN 0.535 nan 8.360 nan 0.000 0.453 129 N N 0.446 119.218 118.700 0.119 0.000 2.069 129 N HA -0.200 4.539 4.740 -0.001 0.000 0.191 129 N C 1.639 177.207 175.510 0.097 0.000 1.031 129 N CA 1.470 54.582 53.050 0.103 0.000 0.852 129 N CB -0.223 38.306 38.487 0.071 0.000 1.018 129 N HN 0.281 nan 8.380 nan 0.000 0.423 130 E N 0.013 120.263 120.200 0.083 0.000 2.051 130 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 130 E C 1.516 178.179 176.600 0.104 0.000 0.991 130 E CA 0.741 57.186 56.400 0.076 0.000 0.799 130 E CB 0.041 29.775 29.700 0.055 0.000 0.748 130 E HN 0.142 nan 8.360 nan 0.000 0.449 131 L N 0.734 122.044 121.223 0.145 0.000 2.046 131 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 131 L C 2.508 179.497 176.870 0.199 0.000 1.077 131 L CA 1.367 56.331 54.840 0.207 0.000 0.747 131 L CB -1.151 41.099 42.059 0.319 0.000 0.896 131 L HN 0.335 nan 8.230 nan 0.000 0.432 132 L N -1.391 119.947 121.223 0.190 0.000 2.131 132 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 132 L C 2.630 179.535 176.870 0.059 0.000 1.092 132 L CA 1.079 55.975 54.840 0.093 0.000 0.759 132 L CB -0.327 41.785 42.059 0.089 0.000 0.903 132 L HN 0.260 nan 8.230 nan 0.000 0.435 133 M N -0.958 118.684 119.600 0.071 0.000 2.236 133 M HA -0.142 4.338 4.480 -0.001 0.000 0.266 133 M C 2.224 178.558 176.300 0.056 0.000 1.070 133 M CA 1.461 56.792 55.300 0.052 0.000 1.137 133 M CB -0.161 32.469 32.600 0.050 0.000 1.378 133 M HN 0.101 nan 8.290 nan 0.000 0.426 134 K N 0.748 121.194 120.400 0.077 0.000 2.025 134 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 134 K C 1.808 178.458 176.600 0.083 0.000 1.049 134 K CA 1.274 57.612 56.287 0.085 0.000 0.933 134 K CB -0.251 32.315 32.500 0.109 0.000 0.714 134 K HN 0.298 nan 8.250 nan 0.000 0.438 135 I N 0.714 121.335 120.570 0.084 0.000 2.208 135 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 135 I C 2.641 178.769 176.117 0.019 0.000 1.097 135 I CA 1.070 62.407 61.300 0.061 0.000 1.363 135 I CB -0.293 37.721 38.000 0.023 0.000 1.051 135 I HN 0.149 nan 8.210 nan 0.000 0.413 136 S N 0.687 116.392 115.700 0.010 0.000 2.402 136 S HA -0.138 4.331 4.470 -0.001 0.000 0.229 136 S C 1.840 176.441 174.600 0.002 0.000 1.021 136 S CA 1.425 59.620 58.200 -0.007 0.000 0.974 136 S CB -0.232 62.966 63.200 -0.003 0.000 0.800 136 S HN 0.411 nan 8.310 nan 0.000 0.484 137 N N 1.663 120.377 118.700 0.022 0.000 2.173 137 N HA 0.128 4.868 4.740 -0.001 0.000 0.184 137 N C 0.681 176.210 175.510 0.032 0.000 1.025 137 N CA 0.903 53.969 53.050 0.026 0.000 0.852 137 N CB -0.747 37.762 38.487 0.036 0.000 0.998 137 N HN 0.426 nan 8.380 nan 0.000 0.427 138 A N 0.481 123.332 122.820 0.052 0.000 2.454 138 A HA 0.589 4.908 4.320 -0.001 0.000 0.260 138 A C -0.247 177.373 177.584 0.059 0.000 1.106 138 A CA -0.110 51.971 52.037 0.072 0.000 0.780 138 A CB 0.128 19.197 19.000 0.115 0.000 1.044 138 A HN 0.271 nan 8.150 nan 0.000 0.498 139 A N 2.710 125.565 122.820 0.059 0.000 2.599 139 A HA 0.685 5.005 4.320 -0.001 0.000 0.281 139 A C 0.263 177.904 177.584 0.094 0.000 1.137 139 A CA 0.256 52.317 52.037 0.041 0.000 0.767 139 A CB 0.500 19.490 19.000 -0.017 0.000 1.266 139 A HN 1.833 nan 8.150 nan 0.000 0.420 140 G N 0.535 109.458 108.800 0.204 0.000 3.418 140 G HA2 0.979 4.938 3.960 -0.001 0.000 0.179 140 G HA3 0.979 4.938 3.960 -0.001 0.000 0.179 140 G C -0.042 174.933 174.900 0.125 0.000 1.212 140 G CA 0.340 45.514 45.100 0.123 0.000 0.935 140 G HN 2.152 nan 8.290 nan 0.000 0.716 141 A N 0.000 122.782 122.820 -0.064 0.000 2.254 141 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 141 A CA 0.000 51.920 52.037 -0.195 0.000 0.836 141 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486