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 1q5u_1_Z DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHMQLR FARLSEHATA PTRGSARAAG YDLYSAYDYT IPPMEKAVVK DATA SEQUENCE TDIQIALPSG CYGRVAPRSG LAAKHFIDVG AGVIDEDYRG NVGVVLFNFG DATA SEQUENCE KEKFEVKKGD RIAQLICERI FYPEIEEVQA LD 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.131 175.328 -0.328 0.000 0.993 -5 H CA 0.000 55.931 56.048 -0.195 0.000 1.023 -5 H CB 0.000 29.658 29.762 -0.173 0.000 1.292 -4 H N 0.191 119.008 119.070 -0.421 0.000 2.557 -4 H HA 0.219 4.775 4.556 -0.000 0.000 0.281 -4 H C -0.068 174.761 175.328 -0.833 0.000 0.990 -4 H CA 0.612 56.261 56.048 -0.665 0.000 1.278 -4 H CB 0.728 29.976 29.762 -0.857 0.000 1.451 -4 H HN 0.335 nan 8.280 nan 0.000 0.516 -3 H N 0.463 119.299 119.070 -0.389 0.000 2.495 -3 H HA 0.320 4.875 4.556 -0.001 0.000 0.348 -3 H C -0.355 174.510 175.328 -0.772 0.000 1.113 -3 H CA -0.360 55.456 56.048 -0.386 0.000 1.195 -3 H CB 1.567 31.240 29.762 -0.149 0.000 1.521 -3 H HN 0.253 nan 8.280 nan 0.000 0.509 -2 H N 4.062 123.093 119.070 -0.064 0.000 3.092 -2 H HA 0.217 4.773 4.556 -0.001 0.000 0.308 -2 H C 0.126 175.358 175.328 -0.160 0.000 1.047 -2 H CA -0.372 55.576 56.048 -0.167 0.000 1.466 -2 H CB 1.333 31.046 29.762 -0.082 0.000 1.597 -2 H HN 0.864 nan 8.280 nan 0.000 0.512 -1 H N 0.349 119.373 119.070 -0.077 0.000 3.054 -1 H HA 0.387 4.943 4.556 -0.000 0.000 0.271 -1 H C -1.159 173.945 175.328 -0.372 0.000 1.551 -1 H CA -0.880 55.038 56.048 -0.217 0.000 1.196 -1 H CB 1.788 31.524 29.762 -0.043 0.000 1.867 -1 H HN 0.416 nan 8.280 nan 0.000 0.637 0 H N 1.229 120.498 119.070 0.330 0.000 2.495 0 H HA 0.264 4.819 4.556 -0.001 0.000 0.348 0 H C 0.334 175.785 175.328 0.204 0.000 1.113 0 H CA -0.845 55.328 56.048 0.207 0.000 1.195 0 H CB 2.116 31.957 29.762 0.132 0.000 1.521 0 H HN 0.391 nan 8.280 nan 0.000 0.509 1 M N 2.071 121.834 119.600 0.272 0.000 2.238 1 M HA 0.192 4.672 4.480 -0.000 0.000 0.347 1 M C -0.007 176.378 176.300 0.141 0.000 1.173 1 M CA 0.291 55.699 55.300 0.180 0.000 1.147 1 M CB 0.319 33.004 32.600 0.143 0.000 1.547 1 M HN 0.455 nan 8.290 nan 0.000 0.455 2 Q N 1.501 121.357 119.800 0.093 0.000 2.301 2 Q HA 0.580 4.920 4.340 -0.000 0.000 0.267 2 Q C -1.144 174.889 176.000 0.055 0.000 1.035 2 Q CA -1.124 54.722 55.803 0.071 0.000 0.856 2 Q CB 2.602 31.366 28.738 0.044 0.000 1.337 2 Q HN 0.558 nan 8.270 nan 0.000 0.450 3 L N 2.194 123.441 121.223 0.040 0.000 2.325 3 L HA 0.251 4.591 4.340 -0.000 0.000 0.284 3 L C -0.719 176.174 176.870 0.037 0.000 1.089 3 L CA 0.607 55.455 54.840 0.013 0.000 0.836 3 L CB 0.145 42.160 42.059 -0.074 0.000 1.184 3 L HN 0.445 nan 8.230 nan 0.000 0.444 4 R N 5.132 125.663 120.500 0.052 0.000 2.474 4 R HA 0.668 5.008 4.340 -0.000 0.000 0.295 4 R C -1.095 175.282 176.300 0.128 0.000 0.980 4 R CA -0.388 55.741 56.100 0.048 0.000 0.934 4 R CB 1.291 31.586 30.300 -0.008 0.000 1.101 4 R HN 0.667 nan 8.270 nan 0.000 0.469 5 F N -0.261 119.658 119.950 -0.051 0.000 2.613 5 F HA 0.844 5.371 4.527 -0.000 0.000 0.310 5 F C -1.544 174.238 175.800 -0.030 0.000 1.085 5 F CA -1.163 56.815 58.000 -0.038 0.000 0.945 5 F CB 1.661 40.633 39.000 -0.046 0.000 1.298 5 F HN 0.515 nan 8.300 nan 0.000 0.455 6 A N 2.930 125.730 122.820 -0.034 0.000 2.386 6 A HA 0.764 5.083 4.320 -0.000 0.000 0.311 6 A C -0.893 176.745 177.584 0.091 0.000 1.068 6 A CA -1.162 50.804 52.037 -0.117 0.000 0.743 6 A CB 1.286 20.235 19.000 -0.084 0.000 1.258 6 A HN 0.896 nan 8.150 nan 0.000 0.429 7 R N 1.435 121.971 120.500 0.061 0.000 2.389 7 R HA 0.309 4.648 4.340 -0.000 0.000 0.295 7 R C 0.167 176.504 176.300 0.062 0.000 1.075 7 R CA -0.160 56.008 56.100 0.112 0.000 1.005 7 R CB 0.525 30.873 30.300 0.079 0.000 0.987 7 R HN 0.715 nan 8.270 nan 0.000 0.452 8 L N 1.060 122.333 121.223 0.082 0.000 2.529 8 L HA 0.081 4.421 4.340 -0.000 0.000 0.223 8 L C 0.568 177.477 176.870 0.064 0.000 1.113 8 L CA 0.259 55.141 54.840 0.070 0.000 0.861 8 L CB 0.112 42.228 42.059 0.095 0.000 1.012 8 L HN 0.736 nan 8.230 nan 0.000 0.461 9 S N -2.406 113.323 115.700 0.049 0.000 2.672 9 S HA 0.237 4.707 4.470 -0.000 0.000 0.271 9 S C 0.043 174.591 174.600 -0.088 0.000 1.171 9 S CA -0.762 57.435 58.200 -0.004 0.000 0.817 9 S CB 1.188 64.430 63.200 0.071 0.000 1.150 9 S HN 0.039 nan 8.310 nan 0.000 0.478 10 E N 0.120 120.178 120.200 -0.238 0.000 2.418 10 E HA 0.061 4.411 4.350 -0.000 0.000 0.197 10 E C 0.886 177.308 176.600 -0.296 0.000 1.026 10 E CA 1.211 57.443 56.400 -0.280 0.000 0.862 10 E CB -0.586 28.912 29.700 -0.337 0.000 0.799 10 E HN 0.773 nan 8.360 nan 0.000 0.518 11 H N 0.091 119.101 119.070 -0.099 0.000 2.551 11 H HA 0.343 4.898 4.556 -0.000 0.000 0.266 11 H C 0.563 175.800 175.328 -0.151 0.000 0.964 11 H CA 0.088 56.026 56.048 -0.184 0.000 1.180 11 H CB 0.312 29.840 29.762 -0.389 0.000 1.408 11 H HN 0.142 nan 8.280 nan 0.000 0.563 12 A N 0.892 123.713 122.820 0.002 0.000 2.351 12 A HA 0.353 4.673 4.320 -0.000 0.000 0.257 12 A C 0.140 177.707 177.584 -0.028 0.000 1.087 12 A CA -0.141 51.906 52.037 0.017 0.000 0.798 12 A CB 0.322 19.362 19.000 0.066 0.000 1.033 12 A HN 0.225 nan 8.150 nan 0.000 0.488 13 T N 1.413 115.928 114.554 -0.065 0.000 2.807 13 T HA 0.570 4.920 4.350 -0.000 0.000 0.279 13 T C 0.262 174.842 174.700 -0.201 0.000 0.993 13 T CA 0.314 62.280 62.100 -0.224 0.000 0.970 13 T CB 1.401 69.917 68.868 -0.587 0.000 0.950 13 T HN 1.129 nan 8.240 nan 0.000 0.441 14 A N 5.100 127.813 122.820 -0.178 0.000 2.546 14 A HA 0.416 4.736 4.320 -0.000 0.000 0.243 14 A C -2.231 175.198 177.584 -0.258 0.000 1.063 14 A CA -0.839 51.029 52.037 -0.282 0.000 0.757 14 A CB -0.590 18.416 19.000 0.010 0.000 0.991 14 A HN 0.487 nan 8.150 nan 0.000 0.503 15 P HA 0.189 nan 4.420 nan 0.000 0.266 15 P C 0.067 177.463 177.300 0.160 0.000 1.195 15 P CA 0.443 63.525 63.100 -0.030 0.000 0.768 15 P CB 0.654 32.202 31.700 -0.254 0.000 0.838 16 T N 0.580 115.349 114.554 0.359 0.000 2.916 16 T HA 0.631 4.981 4.350 -0.000 0.000 0.292 16 T C -0.637 174.183 174.700 0.199 0.000 1.055 16 T CA -1.102 61.182 62.100 0.308 0.000 1.009 16 T CB 1.871 70.886 68.868 0.245 0.000 1.118 16 T HN 0.251 nan 8.240 nan 0.000 0.497 17 R N -0.010 120.501 120.500 0.019 0.000 2.480 17 R HA 0.569 4.908 4.340 -0.000 0.000 0.306 17 R C 1.441 177.683 176.300 -0.096 0.000 0.958 17 R CA -0.452 55.516 56.100 -0.220 0.000 0.861 17 R CB 1.101 31.070 30.300 -0.552 0.000 1.171 17 R HN 0.965 nan 8.270 nan 0.000 0.445 18 G N 1.656 110.404 108.800 -0.087 0.000 2.421 18 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 18 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 18 G C 0.107 174.978 174.900 -0.049 0.000 1.171 18 G CA 1.080 46.152 45.100 -0.047 0.000 0.775 18 G HN 0.632 nan 8.290 nan 0.000 0.543 19 S N -2.115 113.541 115.700 -0.073 0.000 2.732 19 S HA 0.699 5.169 4.470 -0.000 0.000 0.293 19 S C 1.019 175.570 174.600 -0.081 0.000 1.159 19 S CA 0.130 58.293 58.200 -0.061 0.000 0.847 19 S CB 1.535 64.706 63.200 -0.050 0.000 1.169 19 S HN 0.573 nan 8.310 nan 0.000 0.501 20 A N 0.343 123.126 122.820 -0.060 0.000 1.969 20 A HA 0.068 4.387 4.320 -0.000 0.000 0.218 20 A C 1.726 179.266 177.584 -0.073 0.000 1.169 20 A CA 0.890 52.890 52.037 -0.061 0.000 0.635 20 A CB -0.464 18.513 19.000 -0.039 0.000 0.810 20 A HN 0.546 nan 8.150 nan 0.000 0.445 21 R N -0.479 119.980 120.500 -0.068 0.000 2.468 21 R HA 0.398 4.738 4.340 -0.000 0.000 0.280 21 R C 0.370 176.622 176.300 -0.079 0.000 0.963 21 R CA 0.190 56.251 56.100 -0.066 0.000 1.083 21 R CB -1.150 29.122 30.300 -0.047 0.000 1.200 21 R HN 0.389 nan 8.270 nan 0.000 0.541 22 A N 0.648 123.405 122.820 -0.105 0.000 2.511 22 A HA 0.403 4.722 4.320 -0.000 0.000 0.242 22 A C 1.472 178.978 177.584 -0.131 0.000 1.069 22 A CA 0.576 52.543 52.037 -0.117 0.000 0.763 22 A CB 0.416 19.330 19.000 -0.143 0.000 1.001 22 A HN 0.338 nan 8.150 nan 0.000 0.498 23 A N 2.643 125.402 122.820 -0.102 0.000 1.972 23 A HA 0.343 4.663 4.320 -0.000 0.000 0.219 23 A C 1.276 178.799 177.584 -0.102 0.000 1.169 23 A CA 1.784 53.767 52.037 -0.090 0.000 0.635 23 A CB -0.477 18.481 19.000 -0.070 0.000 0.810 23 A HN 1.707 nan 8.150 nan 0.000 0.446 24 G N -3.219 105.507 108.800 -0.125 0.000 2.642 24 G HA2 0.522 4.482 3.960 -0.000 0.000 0.293 24 G HA3 0.522 4.482 3.960 -0.000 0.000 0.293 24 G C -1.311 173.488 174.900 -0.169 0.000 1.341 24 G CA -0.668 44.374 45.100 -0.097 0.000 0.916 24 G HN 0.076 nan 8.290 nan 0.000 0.474 25 Y N 0.853 121.122 120.300 -0.051 0.000 2.304 25 Y HA 0.217 4.767 4.550 -0.001 0.000 0.328 25 Y C 0.593 176.449 175.900 -0.074 0.000 1.123 25 Y CA -0.278 57.793 58.100 -0.048 0.000 1.218 25 Y CB 1.103 39.536 38.460 -0.045 0.000 1.207 25 Y HN 0.324 nan 8.280 nan 0.000 0.495 26 D N 4.104 124.536 120.400 0.053 0.000 2.424 26 D HA 0.137 4.777 4.640 -0.000 0.000 0.244 26 D C -0.457 175.762 176.300 -0.135 0.000 1.134 26 D CA 0.400 54.328 54.000 -0.121 0.000 0.881 26 D CB 0.937 41.589 40.800 -0.246 0.000 1.191 26 D HN 0.382 nan 8.370 nan 0.000 0.445 27 L N 2.147 123.239 121.223 -0.218 0.000 2.334 27 L HA 0.394 4.734 4.340 -0.000 0.000 0.276 27 L C -0.672 176.051 176.870 -0.245 0.000 1.014 27 L CA -0.929 53.840 54.840 -0.118 0.000 0.815 27 L CB 0.920 42.953 42.059 -0.043 0.000 1.268 27 L HN 0.294 nan 8.230 nan 0.000 0.428 28 Y N 0.452 120.753 120.300 0.002 0.000 2.393 28 Y HA 0.289 4.838 4.550 -0.000 0.000 0.341 28 Y C 0.499 176.423 175.900 0.040 0.000 0.988 28 Y CA -0.515 57.596 58.100 0.018 0.000 1.078 28 Y CB 2.242 40.703 38.460 0.002 0.000 1.203 28 Y HN 0.490 nan 8.280 nan 0.000 0.453 29 S N 1.372 117.194 115.700 0.204 0.000 2.549 29 S HA 0.396 4.866 4.470 -0.000 0.000 0.279 29 S C 0.850 175.542 174.600 0.152 0.000 1.321 29 S CA 0.043 58.367 58.200 0.207 0.000 1.054 29 S CB 0.700 64.046 63.200 0.244 0.000 0.899 29 S HN 0.858 nan 8.310 nan 0.000 0.497 30 A N 4.227 127.117 122.820 0.116 0.000 2.238 30 A HA 0.393 4.712 4.320 -0.000 0.000 0.210 30 A C -0.324 176.899 177.584 -0.602 0.000 1.179 30 A CA 0.254 52.173 52.037 -0.198 0.000 0.827 30 A CB -0.079 18.770 19.000 -0.251 0.000 0.856 30 A HN 0.812 nan 8.150 nan 0.000 0.488 31 Y N -1.361 118.961 120.300 0.038 0.000 2.615 31 Y HA 0.453 5.002 4.550 -0.001 0.000 0.341 31 Y C -1.046 174.702 175.900 -0.253 0.000 1.089 31 Y CA -1.705 56.277 58.100 -0.196 0.000 1.049 31 Y CB 0.933 39.173 38.460 -0.367 0.000 1.296 31 Y HN -0.039 nan 8.280 nan 0.000 0.470 32 D N 0.889 121.170 120.400 -0.198 0.000 2.304 32 D HA 0.306 4.946 4.640 -0.000 0.000 0.250 32 D C -1.341 174.687 176.300 -0.453 0.000 1.107 32 D CA 0.412 54.293 54.000 -0.199 0.000 0.885 32 D CB 0.412 41.130 40.800 -0.136 0.000 1.192 32 D HN 0.310 nan 8.370 nan 0.000 0.436 33 Y N -0.146 120.161 120.300 0.011 0.000 2.457 33 Y HA 0.352 4.902 4.550 -0.000 0.000 0.343 33 Y C 0.174 176.062 175.900 -0.019 0.000 0.994 33 Y CA -0.917 57.188 58.100 0.008 0.000 1.031 33 Y CB 2.141 40.621 38.460 0.033 0.000 1.246 33 Y HN 0.031 nan 8.280 nan 0.000 0.449 34 T N 4.930 119.564 114.554 0.134 0.000 2.788 34 T HA 0.528 4.878 4.350 -0.000 0.000 0.296 34 T C -0.322 174.441 174.700 0.104 0.000 1.009 34 T CA -0.447 61.698 62.100 0.075 0.000 0.949 34 T CB -0.148 68.738 68.868 0.029 0.000 0.946 34 T HN 0.358 nan 8.240 nan 0.000 0.453 35 I N 6.160 126.803 120.570 0.121 0.000 2.297 35 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 35 I C -2.225 173.944 176.117 0.087 0.000 1.033 35 I CA -2.570 58.797 61.300 0.112 0.000 1.253 35 I CB 1.098 39.183 38.000 0.141 0.000 1.396 35 I HN 0.272 nan 8.210 nan 0.000 0.476 36 P HA 0.200 nan 4.420 nan 0.000 0.272 36 P C -2.511 174.800 177.300 0.018 0.000 1.240 36 P CA -1.385 61.736 63.100 0.034 0.000 0.791 36 P CB -0.272 31.439 31.700 0.019 0.000 0.978 37 P HA 0.027 nan 4.420 nan 0.000 0.266 37 P C 0.271 177.549 177.300 -0.036 0.000 1.195 37 P CA 0.632 63.730 63.100 -0.003 0.000 0.768 37 P CB -0.138 31.570 31.700 0.013 0.000 0.838 38 M N -0.927 118.628 119.600 -0.075 0.000 2.461 38 M HA -0.198 4.282 4.480 -0.000 0.000 0.203 38 M C -0.136 176.096 176.300 -0.114 0.000 0.428 38 M CA 1.387 56.635 55.300 -0.088 0.000 0.509 38 M CB -1.880 30.697 32.600 -0.038 0.000 1.851 38 M HN 0.485 nan 8.290 nan 0.000 0.834 39 E N 0.471 120.589 120.200 -0.137 0.000 2.410 39 E HA 0.682 5.032 4.350 -0.000 0.000 0.269 39 E C -0.107 176.428 176.600 -0.109 0.000 0.937 39 E CA -0.659 55.680 56.400 -0.102 0.000 0.793 39 E CB 2.268 31.944 29.700 -0.040 0.000 1.314 39 E HN 0.427 nan 8.360 nan 0.000 0.447 40 K N -0.628 119.749 120.400 -0.038 0.000 2.340 40 K HA 0.906 5.225 4.320 -0.000 0.000 0.244 40 K C -1.128 175.488 176.600 0.026 0.000 0.973 40 K CA -1.008 55.313 56.287 0.056 0.000 0.828 40 K CB 2.250 34.846 32.500 0.161 0.000 1.226 40 K HN 0.375 nan 8.250 nan 0.000 0.437 41 A N 1.204 124.020 122.820 -0.006 0.000 2.549 41 A HA 0.484 4.804 4.320 -0.000 0.000 0.297 41 A C -1.310 176.184 177.584 -0.150 0.000 1.061 41 A CA -0.857 51.135 52.037 -0.074 0.000 0.690 41 A CB 1.935 20.866 19.000 -0.115 0.000 1.287 41 A HN 0.382 nan 8.150 nan 0.000 0.402 42 V N 2.373 122.197 119.914 -0.150 0.000 2.334 42 V HA 0.294 4.414 4.120 -0.000 0.000 0.267 42 V C -0.100 175.810 176.094 -0.306 0.000 1.040 42 V CA -0.379 61.826 62.300 -0.157 0.000 0.866 42 V CB 0.901 32.691 31.823 -0.054 0.000 1.019 42 V HN 0.582 nan 8.190 nan 0.000 0.468 43 V N 5.775 125.468 119.914 -0.370 0.000 2.385 43 V HA 0.319 4.439 4.120 -0.000 0.000 0.269 43 V C 0.340 176.408 176.094 -0.043 0.000 1.043 43 V CA -0.742 61.276 62.300 -0.470 0.000 0.906 43 V CB 1.312 32.902 31.823 -0.388 0.000 0.995 43 V HN 0.740 nan 8.190 nan 0.000 0.467 44 K N 2.702 123.220 120.400 0.198 0.000 2.249 44 K HA 0.331 4.651 4.320 -0.000 0.000 0.280 44 K C 1.246 178.028 176.600 0.304 0.000 1.033 44 K CA 0.191 56.644 56.287 0.277 0.000 0.946 44 K CB 1.182 33.902 32.500 0.366 0.000 1.005 44 K HN 0.841 nan 8.250 nan 0.000 0.469 45 T N -1.603 113.078 114.554 0.212 0.000 3.037 45 T HA 0.046 4.396 4.350 -0.000 0.000 0.252 45 T C -0.093 174.709 174.700 0.170 0.000 1.073 45 T CA 0.010 62.214 62.100 0.174 0.000 1.091 45 T CB -0.072 68.872 68.868 0.126 0.000 0.935 45 T HN 0.629 nan 8.240 nan 0.000 0.488 46 D N 1.283 121.807 120.400 0.207 0.000 2.800 46 D HA -0.121 4.518 4.640 -0.000 0.000 0.232 46 D C -0.193 176.199 176.300 0.152 0.000 1.137 46 D CA 1.058 55.172 54.000 0.190 0.000 0.718 46 D CB -1.846 39.066 40.800 0.187 0.000 1.084 46 D HN 0.892 nan 8.370 nan 0.000 0.432 47 I N -2.606 118.056 120.570 0.153 0.000 2.785 47 I HA 0.586 4.756 4.170 -0.000 0.000 0.302 47 I C -0.232 175.978 176.117 0.155 0.000 1.069 47 I CA -1.073 60.330 61.300 0.171 0.000 1.045 47 I CB 2.030 40.135 38.000 0.174 0.000 1.236 47 I HN -0.108 nan 8.210 nan 0.000 0.429 48 Q N 5.711 125.598 119.800 0.144 0.000 2.342 48 Q HA 0.787 5.127 4.340 -0.000 0.000 0.267 48 Q C -1.035 175.043 176.000 0.131 0.000 1.038 48 Q CA -0.913 54.949 55.803 0.099 0.000 0.832 48 Q CB 2.885 31.635 28.738 0.020 0.000 1.323 48 Q HN 0.861 nan 8.270 nan 0.000 0.448 49 I N -1.869 118.773 120.570 0.121 0.000 2.740 49 I HA 0.900 5.070 4.170 -0.000 0.000 0.303 49 I C -1.189 174.982 176.117 0.089 0.000 1.044 49 I CA -1.358 60.019 61.300 0.128 0.000 1.064 49 I CB 2.344 40.421 38.000 0.128 0.000 1.249 49 I HN 0.725 nan 8.210 nan 0.000 0.433 50 A N 6.379 129.244 122.820 0.075 0.000 2.293 50 A HA 0.683 5.003 4.320 -0.000 0.000 0.312 50 A C -0.567 177.058 177.584 0.068 0.000 1.309 50 A CA -0.517 51.556 52.037 0.060 0.000 0.839 50 A CB 0.401 19.420 19.000 0.032 0.000 1.155 50 A HN 0.746 nan 8.150 nan 0.000 0.501 51 L N 3.869 125.143 121.223 0.086 0.000 2.439 51 L HA 0.303 4.643 4.340 -0.000 0.000 0.269 51 L C -1.595 175.326 176.870 0.084 0.000 1.179 51 L CA -1.472 53.420 54.840 0.087 0.000 0.828 51 L CB 0.555 42.680 42.059 0.110 0.000 1.106 51 L HN 0.490 nan 8.230 nan 0.000 0.467 52 P HA -0.009 nan 4.420 nan 0.000 0.269 52 P C -0.391 176.970 177.300 0.102 0.000 1.209 52 P CA -0.282 62.870 63.100 0.087 0.000 0.776 52 P CB 0.798 32.552 31.700 0.089 0.000 0.876 53 S N 1.047 116.805 115.700 0.097 0.000 2.552 53 S HA 0.325 4.795 4.470 -0.000 0.000 0.289 53 S C 1.369 176.057 174.600 0.147 0.000 1.304 53 S CA 1.094 59.358 58.200 0.107 0.000 1.063 53 S CB -1.110 62.137 63.200 0.078 0.000 0.848 53 S HN 0.918 nan 8.310 nan 0.000 0.499 54 G N 2.189 111.130 108.800 0.235 0.000 2.132 54 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 54 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 54 G C 0.271 175.291 174.900 0.201 0.000 0.989 54 G CA 0.083 45.351 45.100 0.279 0.000 0.676 54 G HN 1.799 nan 8.290 nan 0.000 0.522 55 C N -1.256 118.176 119.300 0.220 0.000 3.171 55 C HA 0.974 5.434 4.460 -0.000 0.000 0.308 55 C C -0.319 174.815 174.990 0.240 0.000 1.334 55 C CA -1.139 57.964 59.018 0.141 0.000 1.473 55 C CB 1.220 28.991 27.740 0.051 0.000 1.866 55 C HN 1.518 nan 8.230 nan 0.000 0.465 56 Y N 0.322 120.650 120.300 0.046 0.000 2.630 56 Y HA 0.817 5.367 4.550 -0.001 0.000 0.337 56 Y C 0.011 175.934 175.900 0.039 0.000 1.051 56 Y CA -0.738 57.397 58.100 0.058 0.000 1.121 56 Y CB 1.112 39.591 38.460 0.033 0.000 1.299 56 Y HN 1.148 nan 8.280 nan 0.000 0.498 57 G N 2.414 111.206 108.800 -0.013 0.000 2.356 57 G HA2 0.412 4.372 3.960 -0.000 0.000 0.312 57 G HA3 0.412 4.372 3.960 -0.000 0.000 0.312 57 G C -1.126 173.691 174.900 -0.138 0.000 1.096 57 G CA -1.038 43.995 45.100 -0.112 0.000 0.950 57 G HN 0.800 nan 8.290 nan 0.000 0.428 58 R N 2.971 123.277 120.500 -0.324 0.000 2.221 58 R HA 0.365 4.705 4.340 -0.000 0.000 0.327 58 R C -0.437 175.826 176.300 -0.062 0.000 1.033 58 R CA -0.515 55.506 56.100 -0.131 0.000 0.887 58 R CB 0.995 31.186 30.300 -0.182 0.000 1.057 58 R HN 0.273 nan 8.270 nan 0.000 0.455 59 V N 4.708 124.611 119.914 -0.020 0.000 2.405 59 V HA 0.349 4.468 4.120 -0.000 0.000 0.264 59 V C 0.330 176.396 176.094 -0.045 0.000 1.048 59 V CA -0.143 62.134 62.300 -0.038 0.000 0.966 59 V CB 0.661 32.454 31.823 -0.049 0.000 1.015 59 V HN 0.890 nan 8.190 nan 0.000 0.477 60 A N 8.288 131.078 122.820 -0.050 0.000 2.356 60 A HA 0.966 5.286 4.320 -0.000 0.000 0.323 60 A C -2.733 174.820 177.584 -0.052 0.000 1.119 60 A CA -2.033 49.976 52.037 -0.046 0.000 0.790 60 A CB 1.654 20.629 19.000 -0.043 0.000 1.273 60 A HN 0.592 nan 8.150 nan 0.000 0.452 61 P HA 0.178 nan 4.420 nan 0.000 0.271 61 P C -0.742 176.535 177.300 -0.039 0.000 1.218 61 P CA -0.173 62.901 63.100 -0.043 0.000 0.780 61 P CB 0.491 32.177 31.700 -0.023 0.000 0.901 62 R N 1.646 122.123 120.500 -0.038 0.000 2.442 62 R HA 0.145 4.485 4.340 -0.000 0.000 0.291 62 R C 1.466 177.755 176.300 -0.018 0.000 1.069 62 R CA -0.089 55.993 56.100 -0.030 0.000 1.022 62 R CB 0.204 30.490 30.300 -0.023 0.000 0.976 62 R HN 0.517 nan 8.270 nan 0.000 0.443 63 S N 2.233 117.921 115.700 -0.020 0.000 2.356 63 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 63 S C 1.940 176.530 174.600 -0.015 0.000 1.032 63 S CA 1.615 59.803 58.200 -0.020 0.000 1.005 63 S CB -0.136 63.050 63.200 -0.024 0.000 0.867 63 S HN 0.903 nan 8.310 nan 0.000 0.449 64 G N 1.704 110.501 108.800 -0.004 0.000 2.440 64 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 64 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 64 G C 1.307 176.223 174.900 0.027 0.000 1.154 64 G CA 0.617 45.721 45.100 0.006 0.000 0.767 64 G HN 0.434 nan 8.290 nan 0.000 0.552 65 L N 0.451 121.710 121.223 0.059 0.000 2.141 65 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 65 L C 3.374 180.259 176.870 0.025 0.000 1.094 65 L CA 0.903 55.798 54.840 0.091 0.000 0.763 65 L CB -0.444 41.640 42.059 0.041 0.000 0.908 65 L HN 0.339 nan 8.230 nan 0.000 0.437 66 A N 0.231 123.054 122.820 0.004 0.000 1.855 66 A HA -0.103 4.216 4.320 -0.000 0.000 0.215 66 A C 2.529 180.086 177.584 -0.045 0.000 1.191 66 A CA 1.606 53.649 52.037 0.010 0.000 0.613 66 A CB -0.684 18.322 19.000 0.009 0.000 0.829 66 A HN 0.361 nan 8.150 nan 0.000 0.442 67 A N -0.520 122.257 122.820 -0.072 0.000 1.930 67 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 67 A C 2.125 179.620 177.584 -0.148 0.000 1.175 67 A CA 1.743 53.710 52.037 -0.116 0.000 0.627 67 A CB -0.293 18.652 19.000 -0.091 0.000 0.815 67 A HN 0.541 nan 8.150 nan 0.000 0.443 68 K N -1.900 118.398 120.400 -0.171 0.000 2.168 68 K HA 0.057 4.377 4.320 -0.000 0.000 0.201 68 K C 0.979 177.346 176.600 -0.388 0.000 1.049 68 K CA 1.225 57.310 56.287 -0.337 0.000 0.974 68 K CB -0.022 32.178 32.500 -0.501 0.000 0.792 68 K HN 0.681 nan 8.250 nan 0.000 0.463 69 H N -1.650 117.441 119.070 0.034 0.000 2.784 69 H HA 0.167 4.722 4.556 -0.000 0.000 0.273 69 H C -0.837 174.558 175.328 0.111 0.000 1.112 69 H CA -0.354 55.728 56.048 0.057 0.000 1.162 69 H CB 0.533 30.302 29.762 0.013 0.000 1.586 69 H HN -0.020 nan 8.280 nan 0.000 0.548 70 F N 1.240 121.207 119.950 0.029 0.000 3.091 70 F HA -0.216 4.311 4.527 -0.001 0.000 0.288 70 F C -0.880 174.942 175.800 0.037 0.000 0.907 70 F CA -0.269 57.772 58.000 0.069 0.000 1.028 70 F CB -1.296 37.773 39.000 0.116 0.000 1.022 70 F HN 0.059 nan 8.300 nan 0.000 0.665 71 I N 0.876 121.527 120.570 0.136 0.000 2.385 71 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 71 I C 0.453 176.611 176.117 0.068 0.000 0.988 71 I CA -0.148 61.112 61.300 -0.067 0.000 1.265 71 I CB 1.466 39.247 38.000 -0.366 0.000 1.388 71 I HN 0.067 nan 8.210 nan 0.000 0.480 72 D N 4.111 124.546 120.400 0.058 0.000 2.547 72 D HA 0.529 5.168 4.640 -0.000 0.000 0.231 72 D C -1.276 174.943 176.300 -0.135 0.000 1.099 72 D CA -0.308 53.755 54.000 0.105 0.000 0.901 72 D CB 2.584 43.651 40.800 0.444 0.000 1.478 72 D HN 0.096 nan 8.370 nan 0.000 0.471 73 V N 1.808 121.617 119.914 -0.174 0.000 2.370 73 V HA 0.737 4.857 4.120 -0.000 0.000 0.283 73 V C 1.004 176.816 176.094 -0.470 0.000 1.023 73 V CA -0.424 61.675 62.300 -0.335 0.000 0.857 73 V CB 1.202 32.914 31.823 -0.185 0.000 0.985 73 V HN 0.615 nan 8.190 nan 0.000 0.443 74 G N 2.679 110.941 108.800 -0.896 0.000 2.535 74 G HA2 0.652 4.611 3.960 -0.000 0.000 0.303 74 G HA3 0.652 4.611 3.960 -0.000 0.000 0.303 74 G C 0.552 175.280 174.900 -0.286 0.000 1.237 74 G CA 0.333 44.998 45.100 -0.725 0.000 0.986 74 G HN 1.444 nan 8.290 nan 0.000 0.494 75 A N -0.891 121.867 122.820 -0.103 0.000 5.318 75 A HA 0.213 4.533 4.320 -0.000 0.000 0.329 75 A C 2.344 179.895 177.584 -0.056 0.000 1.789 75 A CA 3.477 55.480 52.037 -0.058 0.000 0.711 75 A CB -1.407 17.551 19.000 -0.071 0.000 1.398 75 A HN 2.920 nan 8.150 nan 0.000 0.392 76 G N -4.127 104.635 108.800 -0.064 0.000 2.179 76 G HA2 0.128 4.087 3.960 -0.000 0.000 0.220 76 G HA3 0.128 4.087 3.960 -0.000 0.000 0.220 76 G C 0.319 175.244 174.900 0.041 0.000 0.990 76 G CA 0.692 45.773 45.100 -0.032 0.000 0.646 76 G HN 1.954 nan 8.290 nan 0.000 0.517 77 V N 3.192 123.124 119.914 0.029 0.000 2.334 77 V HA 0.454 4.574 4.120 -0.000 0.000 0.267 77 V C 0.330 176.446 176.094 0.037 0.000 1.040 77 V CA -0.675 61.679 62.300 0.090 0.000 0.866 77 V CB 1.143 32.931 31.823 -0.059 0.000 1.019 77 V HN 0.257 nan 8.190 nan 0.000 0.468 78 I N 4.144 124.796 120.570 0.136 0.000 2.307 78 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 78 I C 0.385 176.611 176.117 0.182 0.000 1.021 78 I CA -0.544 60.786 61.300 0.051 0.000 1.224 78 I CB 0.996 39.029 38.000 0.054 0.000 1.376 78 I HN 0.488 nan 8.210 nan 0.000 0.470 79 D N 5.236 125.721 120.400 0.142 0.000 2.399 79 D HA -0.009 4.631 4.640 -0.000 0.000 0.241 79 D C 1.222 177.667 176.300 0.242 0.000 1.133 79 D CA -0.015 54.105 54.000 0.200 0.000 0.890 79 D CB 1.510 42.409 40.800 0.166 0.000 1.201 79 D HN 0.524 nan 8.370 nan 0.000 0.432 80 E N 0.648 120.998 120.200 0.250 0.000 2.147 80 E HA -0.248 4.101 4.350 -0.000 0.000 0.199 80 E C 0.663 177.354 176.600 0.151 0.000 1.005 80 E CA 1.347 57.869 56.400 0.204 0.000 0.810 80 E CB 0.240 30.069 29.700 0.214 0.000 0.736 80 E HN 0.454 nan 8.360 nan 0.000 0.460 81 D N -1.152 119.334 120.400 0.145 0.000 2.342 81 D HA -0.108 4.532 4.640 -0.000 0.000 0.221 81 D C -0.147 176.233 176.300 0.133 0.000 1.101 81 D CA -0.368 53.694 54.000 0.104 0.000 0.837 81 D CB -0.691 40.148 40.800 0.065 0.000 0.938 81 D HN 0.127 nan 8.370 nan 0.000 0.508 82 Y N 1.862 122.198 120.300 0.060 0.000 2.496 82 Y HA 0.253 4.803 4.550 -0.000 0.000 0.334 82 Y C 0.783 176.713 175.900 0.050 0.000 1.080 82 Y CA -0.100 58.032 58.100 0.055 0.000 1.355 82 Y CB 0.677 39.175 38.460 0.064 0.000 1.193 82 Y HN -0.221 nan 8.280 nan 0.000 0.523 83 R N 4.190 124.359 120.500 -0.551 0.000 2.565 83 R HA 0.252 4.591 4.340 -0.000 0.000 0.347 83 R C 0.511 176.497 176.300 -0.523 0.000 1.010 83 R CA 0.310 56.177 56.100 -0.389 0.000 1.126 83 R CB 0.591 30.780 30.300 -0.185 0.000 1.331 83 R HN 0.853 nan 8.270 nan 0.000 0.552 84 G N 0.591 108.717 108.800 -1.124 0.000 2.532 84 G HA2 0.021 3.981 3.960 -0.000 0.000 0.291 84 G HA3 0.021 3.981 3.960 -0.000 0.000 0.291 84 G C -0.175 174.619 174.900 -0.176 0.000 1.349 84 G CA -0.427 44.314 45.100 -0.598 0.000 1.038 84 G HN 0.044 nan 8.290 nan 0.000 0.518 85 N N -0.373 118.373 118.700 0.076 0.000 2.452 85 N HA 0.022 4.762 4.740 -0.000 0.000 0.266 85 N C 0.114 175.812 175.510 0.312 0.000 1.209 85 N CA -0.130 53.028 53.050 0.179 0.000 0.929 85 N CB 0.938 39.520 38.487 0.159 0.000 1.063 85 N HN 0.045 nan 8.380 nan 0.000 0.472 86 V N 3.124 123.203 119.914 0.274 0.000 2.421 86 V HA 0.266 4.386 4.120 -0.000 0.000 0.271 86 V C 1.206 177.381 176.094 0.135 0.000 1.031 86 V CA -0.240 62.199 62.300 0.231 0.000 1.032 86 V CB 0.296 32.221 31.823 0.171 0.000 1.009 86 V HN 0.691 nan 8.190 nan 0.000 0.477 87 G N 3.988 112.835 108.800 0.079 0.000 2.388 87 G HA2 0.601 4.561 3.960 -0.000 0.000 0.330 87 G HA3 0.601 4.561 3.960 -0.000 0.000 0.330 87 G C -1.051 173.830 174.900 -0.032 0.000 1.142 87 G CA -0.466 44.652 45.100 0.030 0.000 0.908 87 G HN 0.520 nan 8.290 nan 0.000 0.473 88 V N 2.090 121.968 119.914 -0.059 0.000 2.409 88 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 88 V C -0.000 175.998 176.094 -0.159 0.000 1.020 88 V CA -0.702 61.535 62.300 -0.105 0.000 0.848 88 V CB 1.642 33.410 31.823 -0.091 0.000 0.990 88 V HN 0.537 nan 8.190 nan 0.000 0.430 89 V N 6.975 126.770 119.914 -0.198 0.000 2.372 89 V HA 0.317 4.436 4.120 -0.000 0.000 0.261 89 V C 0.103 175.955 176.094 -0.403 0.000 1.055 89 V CA -0.142 62.003 62.300 -0.259 0.000 0.930 89 V CB 0.651 32.321 31.823 -0.255 0.000 1.031 89 V HN 0.590 nan 8.190 nan 0.000 0.479 90 L N 5.833 126.883 121.223 -0.288 0.000 2.289 90 L HA 0.573 4.913 4.340 -0.000 0.000 0.285 90 L C -0.439 176.340 176.870 -0.151 0.000 1.049 90 L CA -0.151 54.528 54.840 -0.268 0.000 0.804 90 L CB 1.299 43.268 42.059 -0.150 0.000 1.195 90 L HN 0.458 nan 8.230 nan 0.000 0.428 91 F N 2.233 122.008 119.950 -0.291 0.000 2.427 91 F HA 0.278 4.805 4.527 -0.001 0.000 0.346 91 F C 0.500 175.910 175.800 -0.650 0.000 1.120 91 F CA -0.796 56.871 58.000 -0.554 0.000 1.033 91 F CB 1.499 40.032 39.000 -0.778 0.000 1.126 91 F HN 0.542 nan 8.300 nan 0.000 0.462 92 N N 3.879 122.327 118.700 -0.420 0.000 2.546 92 N HA 0.214 4.954 4.740 -0.000 0.000 0.238 92 N C -0.308 174.928 175.510 -0.457 0.000 0.984 92 N CA -0.450 52.392 53.050 -0.348 0.000 0.935 92 N CB 0.513 38.923 38.487 -0.128 0.000 1.122 92 N HN 0.464 nan 8.380 nan 0.000 0.510 93 F N 1.461 121.240 119.950 -0.285 0.000 2.765 93 F HA 0.293 4.820 4.527 -0.000 0.000 0.302 93 F C 1.855 177.249 175.800 -0.677 0.000 1.111 93 F CA -0.391 57.218 58.000 -0.651 0.000 1.359 93 F CB -0.084 38.186 39.000 -1.217 0.000 1.097 93 F HN 0.358 nan 8.300 nan 0.000 0.577 94 G N 0.757 109.483 108.800 -0.124 0.000 2.634 94 G HA2 0.123 4.083 3.960 -0.000 0.000 0.255 94 G HA3 0.123 4.083 3.960 -0.000 0.000 0.255 94 G C 1.089 176.027 174.900 0.063 0.000 1.205 94 G CA -0.403 44.758 45.100 0.102 0.000 0.884 94 G HN 0.277 nan 8.290 nan 0.000 0.549 95 K N -0.532 119.935 120.400 0.112 0.000 2.400 95 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 95 K C 0.421 177.068 176.600 0.079 0.000 1.033 95 K CA 0.412 56.746 56.287 0.080 0.000 1.021 95 K CB 0.420 32.972 32.500 0.086 0.000 0.808 95 K HN 0.431 nan 8.250 nan 0.000 0.505 96 E N 2.160 122.424 120.200 0.107 0.000 2.221 96 E HA 0.136 4.486 4.350 -0.000 0.000 0.268 96 E C -1.058 175.611 176.600 0.116 0.000 0.933 96 E CA -0.908 55.556 56.400 0.106 0.000 0.809 96 E CB 1.467 31.246 29.700 0.131 0.000 1.190 96 E HN 0.205 nan 8.360 nan 0.000 0.406 97 K N 2.286 122.742 120.400 0.093 0.000 2.414 97 K HA 0.054 4.374 4.320 -0.000 0.000 0.272 97 K C -0.878 175.817 176.600 0.157 0.000 0.993 97 K CA -0.083 56.265 56.287 0.100 0.000 0.964 97 K CB 0.514 33.048 32.500 0.057 0.000 0.925 97 K HN 0.400 nan 8.250 nan 0.000 0.487 98 F N 1.432 121.377 119.950 -0.009 0.000 2.467 98 F HA 0.235 4.762 4.527 -0.000 0.000 0.336 98 F C -0.686 175.103 175.800 -0.019 0.000 1.123 98 F CA -0.878 57.102 58.000 -0.033 0.000 0.964 98 F CB 1.958 40.937 39.000 -0.034 0.000 1.136 98 F HN 0.684 nan 8.300 nan 0.000 0.447 99 E N 4.407 124.204 120.200 -0.670 0.000 2.115 99 E HA 0.426 4.776 4.350 -0.000 0.000 0.282 99 E C -1.336 174.898 176.600 -0.610 0.000 0.987 99 E CA -0.330 55.790 56.400 -0.466 0.000 0.797 99 E CB 1.326 30.836 29.700 -0.317 0.000 1.086 99 E HN 0.427 nan 8.360 nan 0.000 0.397 100 V N 5.783 125.550 119.914 -0.245 0.000 2.398 100 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 100 V C 0.011 176.104 176.094 -0.002 0.000 1.026 100 V CA -0.802 61.450 62.300 -0.079 0.000 0.868 100 V CB 1.310 33.230 31.823 0.162 0.000 0.982 100 V HN 0.539 nan 8.190 nan 0.000 0.443 101 K N 3.153 123.541 120.400 -0.020 0.000 2.156 101 K HA 0.433 4.753 4.320 -0.000 0.000 0.250 101 K C -0.230 176.391 176.600 0.034 0.000 0.955 101 K CA -0.991 55.291 56.287 -0.008 0.000 0.855 101 K CB 2.293 34.774 32.500 -0.032 0.000 1.101 101 K HN 0.607 nan 8.250 nan 0.000 0.434 102 K N 0.407 120.811 120.400 0.007 0.000 2.484 102 K HA -0.039 4.281 4.320 -0.000 0.000 0.280 102 K C 0.636 177.256 176.600 0.033 0.000 1.013 102 K CA 1.406 57.694 56.287 0.001 0.000 1.029 102 K CB -0.116 32.338 32.500 -0.077 0.000 0.902 102 K HN 0.818 nan 8.250 nan 0.000 0.481 103 G N 3.105 111.953 108.800 0.081 0.000 2.194 103 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.236 103 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.236 103 G C -0.449 174.600 174.900 0.248 0.000 0.987 103 G CA 0.131 45.307 45.100 0.128 0.000 0.635 103 G HN 0.726 nan 8.290 nan 0.000 0.520 104 D N 0.823 121.325 120.400 0.170 0.000 2.389 104 D HA 0.406 5.046 4.640 -0.000 0.000 0.247 104 D C 1.003 177.355 176.300 0.087 0.000 1.128 104 D CA -0.064 54.013 54.000 0.128 0.000 0.884 104 D CB 0.510 41.351 40.800 0.067 0.000 1.194 104 D HN 0.310 nan 8.370 nan 0.000 0.441 105 R N 2.251 122.724 120.500 -0.045 0.000 2.316 105 R HA 0.129 4.469 4.340 -0.000 0.000 0.314 105 R C 1.057 177.297 176.300 -0.101 0.000 1.069 105 R CA -0.098 55.834 56.100 -0.279 0.000 0.959 105 R CB 0.719 30.826 30.300 -0.322 0.000 0.987 105 R HN 0.496 nan 8.270 nan 0.000 0.446 106 I N -1.250 119.261 120.570 -0.098 0.000 4.403 106 I HA 0.399 4.569 4.170 -0.000 0.000 0.331 106 I C 0.061 176.147 176.117 -0.051 0.000 1.327 106 I CA 0.275 61.566 61.300 -0.016 0.000 1.175 106 I CB 0.169 38.185 38.000 0.027 0.000 1.165 106 I HN 0.481 nan 8.210 nan 0.000 0.413 107 A N 1.754 124.520 122.820 -0.091 0.000 2.467 107 A HA 0.682 5.002 4.320 -0.000 0.000 0.301 107 A C -1.626 175.903 177.584 -0.093 0.000 1.126 107 A CA -0.461 51.526 52.037 -0.082 0.000 0.632 107 A CB 1.011 19.966 19.000 -0.075 0.000 1.331 107 A HN 0.420 nan 8.150 nan 0.000 0.482 108 Q N -0.399 119.359 119.800 -0.069 0.000 2.421 108 Q HA 0.780 5.120 4.340 -0.000 0.000 0.280 108 Q C -1.848 174.133 176.000 -0.032 0.000 1.085 108 Q CA -0.832 54.939 55.803 -0.054 0.000 0.807 108 Q CB 2.078 30.780 28.738 -0.060 0.000 1.405 108 Q HN 0.943 nan 8.270 nan 0.000 0.419 109 L N 2.696 123.922 121.223 0.004 0.000 2.298 109 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 109 L C -1.638 175.242 176.870 0.017 0.000 1.013 109 L CA -0.490 54.356 54.840 0.011 0.000 0.824 109 L CB 1.320 43.402 42.059 0.038 0.000 1.221 109 L HN 0.736 nan 8.230 nan 0.000 0.418 110 I N 4.448 124.988 120.570 -0.051 0.000 2.378 110 I HA 0.279 4.448 4.170 -0.000 0.000 0.291 110 I C -0.449 175.584 176.117 -0.140 0.000 0.992 110 I CA -0.524 60.729 61.300 -0.078 0.000 1.154 110 I CB 1.531 39.467 38.000 -0.107 0.000 1.315 110 I HN 0.542 nan 8.210 nan 0.000 0.448 111 C N 5.707 124.956 119.300 -0.084 0.000 2.311 111 C HA 0.156 4.616 4.460 -0.000 0.000 0.357 111 C C 0.550 175.445 174.990 -0.160 0.000 1.086 111 C CA -0.733 58.221 59.018 -0.107 0.000 1.486 111 C CB -1.697 26.038 27.740 -0.009 0.000 1.974 111 C HN 0.556 nan 8.230 nan 0.000 0.508 112 E N 2.712 122.718 120.200 -0.322 0.000 2.223 112 E HA 0.163 4.513 4.350 -0.000 0.000 0.282 112 E C 0.052 176.567 176.600 -0.142 0.000 1.046 112 E CA -0.075 56.155 56.400 -0.283 0.000 0.857 112 E CB 0.960 30.370 29.700 -0.483 0.000 1.055 112 E HN 0.604 nan 8.360 nan 0.000 0.409 113 R N 2.924 123.367 120.500 -0.095 0.000 2.389 113 R HA 0.343 4.683 4.340 -0.000 0.000 0.295 113 R C 0.506 176.721 176.300 -0.142 0.000 1.075 113 R CA 0.051 56.094 56.100 -0.093 0.000 1.005 113 R CB 0.221 30.454 30.300 -0.111 0.000 0.987 113 R HN 0.516 nan 8.270 nan 0.000 0.452 114 I N -1.363 119.104 120.570 -0.171 0.000 3.145 114 I HA 0.538 4.708 4.170 -0.000 0.000 0.313 114 I C -0.825 175.073 176.117 -0.365 0.000 1.122 114 I CA -1.238 59.903 61.300 -0.266 0.000 0.987 114 I CB 1.749 39.626 38.000 -0.204 0.000 1.236 114 I HN 0.270 nan 8.210 nan 0.000 0.453 115 F N 1.103 120.961 119.950 -0.153 0.000 2.403 115 F HA 0.444 4.970 4.527 -0.001 0.000 0.326 115 F C -0.659 174.988 175.800 -0.255 0.000 1.081 115 F CA -0.513 57.425 58.000 -0.103 0.000 1.041 115 F CB 1.253 40.236 39.000 -0.029 0.000 1.234 115 F HN 0.336 nan 8.300 nan 0.000 0.503 116 Y N 1.898 122.352 120.300 0.257 0.000 2.726 116 Y HA 0.280 4.830 4.550 -0.000 0.000 0.367 116 Y C -1.860 174.096 175.900 0.094 0.000 1.038 116 Y CA -2.093 56.089 58.100 0.136 0.000 1.174 116 Y CB -0.726 37.796 38.460 0.103 0.000 1.265 116 Y HN 0.278 nan 8.280 nan 0.000 0.622 117 P HA 0.141 nan 4.420 nan 0.000 0.274 117 P C -0.189 177.151 177.300 0.066 0.000 1.231 117 P CA -0.352 62.791 63.100 0.072 0.000 0.790 117 P CB 1.380 33.091 31.700 0.018 0.000 0.951 118 E N 0.748 120.968 120.200 0.035 0.000 2.366 118 E HA 0.285 4.635 4.350 -0.000 0.000 0.266 118 E C -0.493 176.117 176.600 0.016 0.000 1.051 118 E CA -0.633 55.784 56.400 0.028 0.000 0.884 118 E CB 0.468 30.177 29.700 0.015 0.000 1.006 118 E HN 0.429 nan 8.360 nan 0.000 0.417 119 I N 2.190 122.770 120.570 0.018 0.000 2.359 119 I HA 0.209 4.379 4.170 -0.000 0.000 0.294 119 I C -0.269 175.852 176.117 0.006 0.000 0.987 119 I CA -0.205 61.102 61.300 0.011 0.000 1.225 119 I CB 0.703 38.712 38.000 0.015 0.000 1.366 119 I HN 0.334 nan 8.210 nan 0.000 0.466 120 E N 6.777 126.978 120.200 0.002 0.000 2.241 120 E HA 0.205 4.554 4.350 -0.000 0.000 0.263 120 E C -1.234 175.366 176.600 -0.000 0.000 0.882 120 E CA -0.697 55.703 56.400 0.000 0.000 0.769 120 E CB 1.475 31.173 29.700 -0.004 0.000 1.185 120 E HN 0.616 nan 8.360 nan 0.000 0.415 121 E N 3.338 123.538 120.200 0.001 0.000 2.290 121 E HA 0.382 4.732 4.350 -0.000 0.000 0.277 121 E C -0.931 175.668 176.600 -0.000 0.000 1.035 121 E CA -0.298 56.103 56.400 0.001 0.000 0.873 121 E CB 1.028 30.730 29.700 0.002 0.000 1.029 121 E HN 0.425 nan 8.360 nan 0.000 0.419 122 V N 3.213 123.127 119.914 -0.001 0.000 3.019 122 V HA 0.120 4.240 4.120 -0.000 0.000 0.317 122 V C 0.892 176.986 176.094 -0.001 0.000 1.094 122 V CA -0.306 61.994 62.300 -0.001 0.000 1.000 122 V CB 1.722 33.543 31.823 -0.002 0.000 1.060 122 V HN 0.879 nan 8.190 nan 0.000 0.443 123 Q N 1.660 121.460 119.800 -0.001 0.000 2.119 123 Q HA 0.453 4.792 4.340 -0.000 0.000 0.201 123 Q C 0.579 176.579 176.000 -0.001 0.000 0.972 123 Q CA 1.686 57.489 55.803 -0.001 0.000 0.847 123 Q CB 0.024 28.762 28.738 -0.001 0.000 0.903 123 Q HN 1.867 nan 8.270 nan 0.000 0.433 124 A N -0.231 122.589 122.820 -0.001 0.000 2.604 124 A HA 0.586 4.906 4.320 -0.000 0.000 0.295 124 A C -1.826 175.758 177.584 -0.001 0.000 1.067 124 A CA -0.844 51.192 52.037 -0.001 0.000 0.683 124 A CB 1.379 20.379 19.000 -0.001 0.000 1.281 124 A HN 0.112 nan 8.150 nan 0.000 0.407 125 L N 1.170 122.393 121.223 -0.001 0.000 2.334 125 L HA 0.812 5.152 4.340 -0.000 0.000 0.270 125 L C -0.103 176.766 176.870 -0.001 0.000 1.018 125 L CA 0.164 55.003 54.840 -0.001 0.000 0.811 125 L CB 1.552 43.610 42.059 -0.001 0.000 1.271 125 L HN 0.839 nan 8.230 nan 0.000 0.443 126 D N 0.000 120.399 120.400 -0.001 0.000 6.856 126 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 126 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 126 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 126 D HN 0.000 nan 8.370 nan 0.000 0.683