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 3ccu_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.889 175.800 0.149 0.000 0.967 10 F CA 0.000 58.089 58.000 0.148 0.000 1.383 10 F CB 0.000 39.085 39.000 0.142 0.000 1.145 11 H N 1.821 120.292 119.070 -0.998 0.000 2.457 11 H HA 0.034 4.590 4.556 -0.000 0.000 0.294 11 H C 1.613 176.765 175.328 -0.293 0.000 1.064 11 H CA 1.769 57.448 56.048 -0.615 0.000 1.330 11 H CB -0.682 28.572 29.762 -0.847 0.000 1.395 11 H HN 0.741 nan 8.280 nan 0.000 0.541 12 E N 0.597 120.328 120.200 -0.782 0.000 2.028 12 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 12 E C 1.045 177.523 176.600 -0.202 0.000 0.988 12 E CA 0.717 56.826 56.400 -0.486 0.000 0.799 12 E CB 0.157 29.581 29.700 -0.460 0.000 0.755 12 E HN 0.218 nan 8.360 nan 0.000 0.447 13 M N 0.771 120.299 119.600 -0.120 0.000 2.752 13 M HA 0.116 4.596 4.480 -0.000 0.000 0.216 13 M C 0.666 176.984 176.300 0.031 0.000 1.261 13 M CA 0.634 55.928 55.300 -0.009 0.000 1.020 13 M CB 0.040 32.664 32.600 0.040 0.000 1.686 13 M HN 0.085 nan 8.290 nan 0.000 0.447 14 R N 0.129 120.601 120.500 -0.046 0.000 2.637 14 R HA 0.117 4.457 4.340 -0.000 0.000 0.262 14 R C -0.039 176.195 176.300 -0.110 0.000 0.959 14 R CA 0.139 56.191 56.100 -0.080 0.000 1.061 14 R CB 0.922 31.208 30.300 -0.022 0.000 1.610 14 R HN 0.548 nan 8.270 nan 0.000 0.548 15 E N 3.294 123.439 120.200 -0.092 0.000 2.290 15 E HA 0.276 4.626 4.350 -0.000 0.000 0.277 15 E C -2.418 174.093 176.600 -0.147 0.000 1.035 15 E CA -2.036 54.321 56.400 -0.071 0.000 0.873 15 E CB 0.518 30.212 29.700 -0.011 0.000 1.029 15 E HN -0.170 nan 8.360 nan 0.000 0.419 16 P HA -0.077 nan 4.420 nan 0.000 0.270 16 P C -0.647 176.251 177.300 -0.671 0.000 1.221 16 P CA 0.223 62.968 63.100 -0.591 0.000 0.788 16 P CB 0.403 31.531 31.700 -0.954 0.000 0.904 17 R N -0.146 120.029 120.500 -0.542 0.000 2.733 17 R HA 0.565 4.905 4.340 -0.000 0.000 0.272 17 R C -1.333 174.880 176.300 -0.146 0.000 1.029 17 R CA -0.946 55.014 56.100 -0.234 0.000 0.888 17 R CB 0.598 30.857 30.300 -0.069 0.000 1.251 17 R HN 0.168 nan 8.270 nan 0.000 0.464 18 I N 2.308 122.896 120.570 0.030 0.000 2.337 18 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 18 I C 1.173 177.297 176.117 0.012 0.000 1.046 18 I CA -0.231 61.102 61.300 0.056 0.000 1.324 18 I CB 1.442 39.526 38.000 0.141 0.000 1.409 18 I HN 0.751 nan 8.210 nan 0.000 0.494 19 E N 6.617 126.798 120.200 -0.031 0.000 2.033 19 E HA -0.038 4.312 4.350 -0.000 0.000 0.189 19 E C 0.119 176.718 176.600 -0.001 0.000 0.979 19 E CA 1.152 57.536 56.400 -0.027 0.000 0.802 19 E CB 0.435 30.079 29.700 -0.094 0.000 0.763 19 E HN 0.714 nan 8.360 nan 0.000 0.449 20 K N -2.170 118.219 120.400 -0.019 0.000 2.639 20 K HA 0.361 4.681 4.320 -0.000 0.000 0.279 20 K C -1.414 175.150 176.600 -0.061 0.000 0.976 20 K CA -0.667 55.602 56.287 -0.030 0.000 0.861 20 K CB 1.397 33.878 32.500 -0.031 0.000 1.436 20 K HN -0.199 nan 8.250 nan 0.000 0.400 21 V N 1.900 121.763 119.914 -0.084 0.000 2.380 21 V HA 0.278 4.397 4.120 -0.000 0.000 0.286 21 V C -0.808 175.167 176.094 -0.199 0.000 1.015 21 V CA -0.802 61.418 62.300 -0.133 0.000 0.834 21 V CB 1.565 33.338 31.823 -0.083 0.000 1.009 21 V HN 0.573 nan 8.190 nan 0.000 0.428 22 V N 6.141 125.938 119.914 -0.196 0.000 2.333 22 V HA 0.327 4.447 4.120 -0.000 0.000 0.274 22 V C 0.152 176.128 176.094 -0.197 0.000 1.028 22 V CA -0.593 61.597 62.300 -0.182 0.000 0.851 22 V CB 1.632 33.371 31.823 -0.139 0.000 1.000 22 V HN 0.709 nan 8.190 nan 0.000 0.456 23 V N 3.148 122.926 119.914 -0.227 0.000 2.383 23 V HA 0.622 4.742 4.120 -0.000 0.000 0.275 23 V C -0.184 175.870 176.094 -0.066 0.000 1.036 23 V CA -0.191 61.993 62.300 -0.193 0.000 0.889 23 V CB 1.016 32.654 31.823 -0.308 0.000 0.985 23 V HN 0.976 nan 8.190 nan 0.000 0.459 24 H N 5.961 124.948 119.070 -0.138 0.000 2.851 24 H HA 0.624 5.180 4.556 -0.000 0.000 0.372 24 H C -1.784 173.496 175.328 -0.080 0.000 1.158 24 H CA -1.425 54.561 56.048 -0.104 0.000 1.159 24 H CB 2.397 32.097 29.762 -0.104 0.000 1.757 24 H HN 0.722 nan 8.280 nan 0.000 0.546 25 M N 3.516 122.616 119.600 -0.834 0.000 1.999 25 M HA 0.241 4.721 4.480 -0.000 0.000 0.299 25 M C 0.202 176.068 176.300 -0.723 0.000 0.900 25 M CA -0.702 54.189 55.300 -0.681 0.000 0.904 25 M CB 1.794 34.224 32.600 -0.284 0.000 1.477 25 M HN 0.797 nan 8.290 nan 0.000 0.403 26 G N 3.779 112.136 108.800 -0.738 0.000 2.621 26 G HA2 0.387 4.347 3.960 -0.000 0.000 0.306 26 G HA3 0.387 4.347 3.960 -0.000 0.000 0.306 26 G C 0.588 175.403 174.900 -0.141 0.000 0.893 26 G CA -0.271 44.726 45.100 -0.171 0.000 1.486 26 G HN 0.754 nan 8.290 nan 0.000 0.477 27 I N 1.504 121.978 120.570 -0.161 0.000 2.330 27 I HA 0.219 4.389 4.170 -0.000 0.000 0.229 27 I C 2.129 178.051 176.117 -0.325 0.000 1.063 27 I CA 1.292 62.459 61.300 -0.222 0.000 1.367 27 I CB 0.004 37.876 38.000 -0.215 0.000 1.158 27 I HN 0.529 nan 8.210 nan 0.000 0.411 28 G N -0.701 107.867 108.800 -0.387 0.000 2.870 28 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.216 28 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.216 28 G C -0.069 174.637 174.900 -0.323 0.000 0.973 28 G CA 0.021 44.908 45.100 -0.355 0.000 0.807 28 G HN 0.721 nan 8.290 nan 0.000 0.573 36 N N 1.975 120.688 118.700 0.022 0.000 2.443 36 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 36 N C 1.468 176.982 175.510 0.007 0.000 1.037 36 N CA 1.528 54.586 53.050 0.014 0.000 0.896 36 N CB -0.254 38.243 38.487 0.018 0.000 0.959 36 N HN 0.717 nan 8.380 nan 0.000 0.442 37 A N 1.294 124.115 122.820 0.002 0.000 2.067 37 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 37 A C 2.059 179.633 177.584 -0.015 0.000 1.158 37 A CA 0.756 52.786 52.037 -0.011 0.000 0.661 37 A CB -0.434 18.549 19.000 -0.028 0.000 0.801 37 A HN 0.369 nan 8.150 nan 0.000 0.452 38 E N 0.316 120.509 120.200 -0.012 0.000 2.118 38 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 38 E C 1.155 177.749 176.600 -0.009 0.000 0.992 38 E CA 1.185 57.577 56.400 -0.013 0.000 0.804 38 E CB -0.205 29.489 29.700 -0.010 0.000 0.741 38 E HN 0.604 nan 8.360 nan 0.000 0.458 39 D N 0.966 121.364 120.400 -0.003 0.000 2.104 39 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 39 D C 2.240 178.543 176.300 0.004 0.000 0.994 39 D CA 1.394 55.394 54.000 0.001 0.000 0.830 39 D CB -0.275 40.527 40.800 0.003 0.000 0.959 39 D HN 0.384 nan 8.370 nan 0.000 0.452 40 I N -1.431 119.142 120.570 0.005 0.000 2.315 40 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 40 I C 2.431 178.560 176.117 0.019 0.000 1.117 40 I CA 0.887 62.194 61.300 0.013 0.000 1.404 40 I CB -0.536 37.472 38.000 0.013 0.000 1.071 40 I HN -0.103 nan 8.210 nan 0.000 0.419 41 L N 1.707 122.932 121.223 0.004 0.000 2.046 41 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 41 L C 2.883 179.751 176.870 -0.003 0.000 1.077 41 L CA 1.613 56.450 54.840 -0.005 0.000 0.747 41 L CB -1.158 40.881 42.059 -0.034 0.000 0.896 41 L HN 0.437 nan 8.230 nan 0.000 0.432 42 G N -0.395 108.402 108.800 -0.004 0.000 2.422 42 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 42 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 42 G C 1.429 176.337 174.900 0.014 0.000 1.146 42 G CA 0.612 45.711 45.100 -0.002 0.000 0.769 42 G HN 0.433 nan 8.290 nan 0.000 0.547 43 E N -0.399 119.815 120.200 0.023 0.000 2.076 43 E HA 0.082 4.432 4.350 -0.000 0.000 0.190 43 E C 2.323 178.957 176.600 0.057 0.000 0.979 43 E CA 0.292 56.712 56.400 0.033 0.000 0.807 43 E CB -0.028 29.688 29.700 0.028 0.000 0.761 43 E HN 0.461 nan 8.360 nan 0.000 0.454 44 I N 1.321 121.939 120.570 0.081 0.000 2.406 44 I HA -0.200 3.970 4.170 -0.000 0.000 0.249 44 I C 2.434 178.694 176.117 0.237 0.000 1.122 44 I CA 1.496 62.888 61.300 0.152 0.000 1.431 44 I CB -0.004 38.112 38.000 0.193 0.000 1.087 44 I HN 0.200 nan 8.210 nan 0.000 0.424 45 T N -2.779 111.852 114.554 0.129 0.000 2.866 45 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 45 T C 1.577 176.310 174.700 0.055 0.000 1.033 45 T CA 0.928 63.060 62.100 0.054 0.000 1.145 45 T CB 0.348 69.132 68.868 -0.138 0.000 0.866 45 T HN 0.472 nan 8.240 nan 0.000 0.434 46 G N 1.307 110.124 108.800 0.029 0.000 2.481 46 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.200 46 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.200 46 G C 0.101 175.003 174.900 0.004 0.000 1.012 46 G CA 0.089 45.204 45.100 0.025 0.000 0.676 46 G HN 0.993 nan 8.290 nan 0.000 0.488 47 Q N 0.512 120.303 119.800 -0.014 0.000 2.252 47 Q HA 0.827 5.167 4.340 -0.000 0.000 0.256 47 Q C 0.361 176.346 176.000 -0.025 0.000 1.020 47 Q CA -1.078 54.713 55.803 -0.019 0.000 0.913 47 Q CB 1.265 29.987 28.738 -0.027 0.000 1.286 47 Q HN 0.244 nan 8.270 nan 0.000 0.480 48 M N 2.208 121.795 119.600 -0.022 0.000 2.248 48 M HA 0.217 4.697 4.480 -0.000 0.000 0.337 48 M C -1.969 174.313 176.300 -0.030 0.000 1.121 48 M CA -1.244 54.043 55.300 -0.021 0.000 1.155 48 M CB 0.641 33.231 32.600 -0.017 0.000 1.514 48 M HN 0.652 nan 8.290 nan 0.000 0.452 49 P HA 0.540 nan 4.420 nan 0.000 0.289 49 P C -1.679 175.606 177.300 -0.025 0.000 1.300 49 P CA -0.502 62.579 63.100 -0.032 0.000 0.828 49 P CB 1.190 32.873 31.700 -0.029 0.000 1.235 50 V N -2.196 117.704 119.914 -0.022 0.000 2.808 50 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 50 V C 0.223 176.311 176.094 -0.010 0.000 1.099 50 V CA -1.186 61.103 62.300 -0.017 0.000 0.920 50 V CB 1.766 33.577 31.823 -0.021 0.000 1.014 50 V HN 0.395 nan 8.190 nan 0.000 0.425 51 R N 1.387 121.881 120.500 -0.009 0.000 2.827 51 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 51 R C -0.080 176.218 176.300 -0.002 0.000 1.048 51 R CA 0.036 56.133 56.100 -0.005 0.000 1.173 51 R CB 0.337 30.632 30.300 -0.008 0.000 1.070 51 R HN 0.897 nan 8.270 nan 0.000 0.498 52 T N 2.199 116.755 114.554 0.003 0.000 2.881 52 T HA 0.348 4.698 4.350 -0.000 0.000 0.291 52 T C 0.097 174.793 174.700 -0.007 0.000 0.990 52 T CA -0.760 61.342 62.100 0.003 0.000 0.976 52 T CB 2.028 70.918 68.868 0.037 0.000 0.970 52 T HN 0.254 nan 8.240 nan 0.000 0.438 53 K N 1.429 121.819 120.400 -0.017 0.000 2.760 53 K HA 0.920 5.240 4.320 -0.000 0.000 0.285 53 K C -0.129 176.457 176.600 -0.024 0.000 1.016 53 K CA -0.961 55.314 56.287 -0.021 0.000 1.087 53 K CB 0.709 33.196 32.500 -0.023 0.000 1.427 53 K HN 0.662 nan 8.250 nan 0.000 0.524 54 A N 0.156 122.960 122.820 -0.026 0.000 2.601 54 A HA 0.539 4.859 4.320 -0.000 0.000 0.291 54 A C -1.684 175.885 177.584 -0.025 0.000 1.075 54 A CA -0.806 51.215 52.037 -0.026 0.000 0.671 54 A CB 1.371 20.356 19.000 -0.026 0.000 1.277 54 A HN 0.528 nan 8.150 nan 0.000 0.417 55 K N 0.342 120.729 120.400 -0.022 0.000 2.395 55 K HA 0.809 5.129 4.320 -0.000 0.000 0.247 55 K C -1.164 175.427 176.600 -0.015 0.000 0.973 55 K CA -0.864 55.411 56.287 -0.019 0.000 0.828 55 K CB 2.053 34.542 32.500 -0.018 0.000 1.272 55 K HN 0.805 nan 8.250 nan 0.000 0.439 56 R N 0.008 120.501 120.500 -0.012 0.000 1.094 56 R HA -0.105 4.235 4.340 -0.000 0.000 0.425 56 R C -1.089 175.207 176.300 -0.006 0.000 1.354 56 R CA 0.213 56.308 56.100 -0.008 0.000 1.170 56 R CB -1.150 29.146 30.300 -0.005 0.000 3.409 56 R HN 0.700 nan 8.270 nan 0.000 0.505 57 T N 3.194 117.747 114.554 -0.002 0.000 2.851 57 T HA 0.398 4.748 4.350 -0.000 0.000 0.298 57 T C 0.260 174.967 174.700 0.012 0.000 0.977 57 T CA -0.442 61.659 62.100 0.003 0.000 1.126 57 T CB 0.960 69.833 68.868 0.008 0.000 0.916 57 T HN 0.276 nan 8.240 nan 0.000 0.529 58 V N 2.546 122.472 119.914 0.019 0.000 2.680 58 V HA 0.516 4.636 4.120 -0.000 0.000 0.309 58 V C 1.484 177.612 176.094 0.057 0.000 1.052 58 V CA -0.824 61.495 62.300 0.031 0.000 0.908 58 V CB 1.791 33.630 31.823 0.026 0.000 1.001 58 V HN 1.006 nan 8.190 nan 0.000 0.431 59 G N 1.839 110.673 108.800 0.056 0.000 2.498 59 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 59 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 59 G C 0.676 175.635 174.900 0.098 0.000 1.119 59 G CA 0.650 45.793 45.100 0.071 0.000 0.766 59 G HN 0.931 nan 8.290 nan 0.000 0.552 60 E N -0.556 119.704 120.200 0.099 0.000 2.594 60 E HA 0.233 4.583 4.350 -0.000 0.000 0.300 60 E C 0.016 176.751 176.600 0.225 0.000 1.568 60 E CA -1.103 55.373 56.400 0.127 0.000 1.811 60 E CB -0.984 28.769 29.700 0.088 0.000 1.458 60 E HN 0.305 nan 8.360 nan 0.000 0.470 61 F N 1.257 121.222 119.950 0.025 0.000 3.039 61 F HA -0.220 4.307 4.527 -0.000 0.000 0.287 61 F C -1.055 174.764 175.800 0.031 0.000 0.956 61 F CA 0.076 58.093 58.000 0.028 0.000 0.971 61 F CB -0.444 38.576 39.000 0.034 0.000 0.943 61 F HN 0.282 nan 8.300 nan 0.000 0.766 62 D N 1.732 122.149 120.400 0.027 0.000 2.607 62 D HA 0.277 4.917 4.640 -0.000 0.000 0.318 62 D C 1.133 177.400 176.300 -0.054 0.000 1.212 62 D CA -0.025 53.934 54.000 -0.068 0.000 0.861 62 D CB -0.046 40.742 40.800 -0.020 0.000 1.064 62 D HN 0.506 nan 8.370 nan 0.000 0.500 63 I N -2.353 118.163 120.570 -0.090 0.000 2.494 63 I HA 0.184 4.354 4.170 -0.000 0.000 0.250 63 I C 1.264 177.345 176.117 -0.060 0.000 1.112 63 I CA 0.028 61.303 61.300 -0.042 0.000 1.438 63 I CB 0.140 38.136 38.000 -0.008 0.000 1.111 63 I HN -0.160 nan 8.210 nan 0.000 0.431 64 R N 2.960 123.398 120.500 -0.104 0.000 2.357 64 R HA -0.021 4.319 4.340 -0.000 0.000 0.330 64 R C 1.213 177.474 176.300 -0.065 0.000 1.102 64 R CA 0.162 56.212 56.100 -0.083 0.000 0.974 64 R CB 0.335 30.569 30.300 -0.109 0.000 1.002 64 R HN 0.466 nan 8.270 nan 0.000 0.463 65 E N 3.126 123.300 120.200 -0.043 0.000 1.997 65 E HA -0.128 4.222 4.350 -0.000 0.000 0.201 65 E C 0.307 176.886 176.600 -0.035 0.000 1.011 65 E CA 1.352 57.732 56.400 -0.034 0.000 0.847 65 E CB -0.187 29.498 29.700 -0.024 0.000 0.787 65 E HN 0.751 nan 8.360 nan 0.000 0.472 66 G N 1.847 110.629 108.800 -0.031 0.000 2.508 66 G HA2 0.220 4.180 3.960 -0.000 0.000 0.301 66 G HA3 0.220 4.180 3.960 -0.000 0.000 0.301 66 G C -1.118 173.762 174.900 -0.032 0.000 0.965 66 G CA 0.138 45.221 45.100 -0.028 0.000 1.339 66 G HN 0.420 nan 8.290 nan 0.000 0.455 67 D N 1.554 121.934 120.400 -0.034 0.000 2.706 67 D HA 0.257 4.897 4.640 -0.000 0.000 0.225 67 D C -3.298 172.985 176.300 -0.029 0.000 1.241 67 D CA -1.875 52.104 54.000 -0.035 0.000 0.784 67 D CB 0.924 41.693 40.800 -0.051 0.000 1.521 67 D HN 0.041 nan 8.370 nan 0.000 0.461 68 P HA 0.200 nan 4.420 nan 0.000 0.261 68 P C 0.195 177.485 177.300 -0.015 0.000 1.183 68 P CA 0.221 63.313 63.100 -0.013 0.000 0.761 68 P CB 0.638 32.334 31.700 -0.005 0.000 0.785 69 I N 1.096 121.654 120.570 -0.020 0.000 4.706 69 I HA 0.267 4.437 4.170 -0.000 0.000 0.321 69 I C 1.095 177.185 176.117 -0.045 0.000 1.249 69 I CA 0.278 61.554 61.300 -0.041 0.000 1.321 69 I CB 0.842 38.821 38.000 -0.035 0.000 1.342 69 I HN 0.479 nan 8.210 nan 0.000 0.463 70 G N 0.736 109.531 108.800 -0.008 0.000 2.731 70 G HA2 0.808 4.768 3.960 -0.000 0.000 0.309 70 G HA3 0.808 4.768 3.960 -0.000 0.000 0.309 70 G C -1.915 172.994 174.900 0.015 0.000 1.273 70 G CA 0.138 45.235 45.100 -0.006 0.000 0.798 70 G HN 0.191 nan 8.290 nan 0.000 0.509 71 A N -0.760 122.078 122.820 0.031 0.000 2.610 71 A HA 0.893 5.213 4.320 -0.000 0.000 0.291 71 A C -0.980 176.645 177.584 0.067 0.000 1.086 71 A CA -0.033 52.021 52.037 0.028 0.000 0.677 71 A CB 1.946 20.937 19.000 -0.014 0.000 1.278 71 A HN 1.481 nan 8.150 nan 0.000 0.414 72 K N -0.685 119.733 120.400 0.030 0.000 2.555 72 K HA 0.809 5.129 4.320 -0.000 0.000 0.279 72 K C -1.921 174.655 176.600 -0.041 0.000 0.986 72 K CA -0.852 55.445 56.287 0.017 0.000 0.880 72 K CB 2.066 34.581 32.500 0.025 0.000 1.474 72 K HN 0.726 nan 8.250 nan 0.000 0.433 73 V N 1.260 121.126 119.914 -0.080 0.000 2.612 73 V HA 0.330 4.450 4.120 -0.000 0.000 0.301 73 V C -0.836 175.176 176.094 -0.137 0.000 1.059 73 V CA -0.680 61.554 62.300 -0.109 0.000 0.886 73 V CB 1.796 33.533 31.823 -0.144 0.000 1.007 73 V HN 0.948 nan 8.190 nan 0.000 0.426 74 T N 3.732 118.223 114.554 -0.105 0.000 2.738 74 T HA 0.734 5.084 4.350 -0.000 0.000 0.298 74 T C -0.490 174.151 174.700 -0.098 0.000 0.962 74 T CA -0.411 61.629 62.100 -0.101 0.000 0.972 74 T CB 0.464 69.292 68.868 -0.067 0.000 0.928 74 T HN 0.365 nan 8.240 nan 0.000 0.474 75 L N 3.839 124.988 121.223 -0.123 0.000 2.307 75 L HA 0.635 4.975 4.340 -0.000 0.000 0.282 75 L C 0.707 177.552 176.870 -0.042 0.000 1.051 75 L CA -0.859 53.924 54.840 -0.095 0.000 0.804 75 L CB 1.271 43.242 42.059 -0.147 0.000 1.197 75 L HN 0.567 nan 8.230 nan 0.000 0.431 76 R N 1.861 122.351 120.500 -0.015 0.000 2.673 76 R HA 0.482 4.822 4.340 -0.000 0.000 0.281 76 R C -0.949 175.366 176.300 0.024 0.000 0.991 76 R CA -0.787 55.317 56.100 0.008 0.000 0.896 76 R CB 2.101 32.405 30.300 0.006 0.000 1.201 76 R HN 0.741 nan 8.270 nan 0.000 0.457 77 D N 0.494 120.917 120.400 0.038 0.000 3.935 77 D HA -0.277 4.363 4.640 -0.000 0.000 0.149 77 D C 0.748 177.082 176.300 0.056 0.000 0.932 77 D CA 1.834 55.861 54.000 0.046 0.000 1.083 77 D CB -0.299 40.523 40.800 0.035 0.000 0.549 77 D HN 0.737 nan 8.370 nan 0.000 0.577 78 E N -0.544 119.686 120.200 0.049 0.000 2.058 78 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 78 E C 2.125 178.764 176.600 0.064 0.000 0.997 78 E CA 1.515 57.947 56.400 0.053 0.000 0.801 78 E CB -0.143 29.581 29.700 0.041 0.000 0.746 78 E HN 0.334 nan 8.360 nan 0.000 0.450 79 M N 0.342 119.973 119.600 0.052 0.000 2.195 79 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 79 M C 2.334 178.685 176.300 0.085 0.000 1.066 79 M CA 1.316 56.649 55.300 0.055 0.000 1.089 79 M CB -1.036 31.576 32.600 0.020 0.000 1.377 79 M HN 0.133 nan 8.290 nan 0.000 0.411 80 A N -0.011 122.856 122.820 0.078 0.000 1.874 80 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 80 A C 2.144 179.839 177.584 0.184 0.000 1.189 80 A CA 1.111 53.213 52.037 0.108 0.000 0.615 80 A CB -0.422 18.623 19.000 0.075 0.000 0.830 80 A HN 0.502 nan 8.150 nan 0.000 0.443 81 E N -0.010 120.276 120.200 0.143 0.000 2.047 81 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 81 E C 1.834 178.504 176.600 0.116 0.000 0.987 81 E CA 1.211 57.692 56.400 0.135 0.000 0.799 81 E CB -0.265 29.498 29.700 0.104 0.000 0.752 81 E HN 0.697 nan 8.360 nan 0.000 0.449 82 E N -0.100 120.163 120.200 0.105 0.000 2.331 82 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 82 E C 1.603 178.269 176.600 0.110 0.000 1.008 82 E CA 0.636 57.083 56.400 0.079 0.000 0.843 82 E CB -0.086 29.656 29.700 0.070 0.000 0.761 82 E HN 0.193 nan 8.360 nan 0.000 0.507 83 F N 0.297 120.262 119.950 0.026 0.000 2.317 83 F HA 0.070 4.597 4.527 -0.000 0.000 0.290 83 F C 1.725 177.559 175.800 0.057 0.000 1.075 83 F CA 0.520 58.540 58.000 0.033 0.000 1.380 83 F CB 0.081 39.097 39.000 0.027 0.000 1.093 83 F HN -0.128 nan 8.300 nan 0.000 0.524 84 L N 0.265 121.580 121.223 0.152 0.000 2.201 84 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 84 L C 2.357 179.217 176.870 -0.015 0.000 1.105 84 L CA 1.172 56.071 54.840 0.100 0.000 0.775 84 L CB -0.723 41.475 42.059 0.231 0.000 0.913 84 L HN 0.276 nan 8.230 nan 0.000 0.440 85 Q N -0.475 119.300 119.800 -0.040 0.000 2.124 85 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 85 Q C 1.540 177.463 176.000 -0.129 0.000 0.977 85 Q CA 2.000 57.747 55.803 -0.094 0.000 0.850 85 Q CB -0.114 28.558 28.738 -0.109 0.000 0.901 85 Q HN 0.568 nan 8.270 nan 0.000 0.429 86 T N -3.952 110.499 114.554 -0.171 0.000 3.214 86 T HA 0.610 4.960 4.350 -0.000 0.000 0.264 86 T C 0.722 175.258 174.700 -0.273 0.000 1.012 86 T CA 0.166 62.152 62.100 -0.189 0.000 0.901 86 T CB 0.970 69.741 68.868 -0.162 0.000 1.070 86 T HN 0.183 nan 8.240 nan 0.000 0.561 87 A N 0.718 123.363 122.820 -0.290 0.000 1.975 87 A HA 0.520 4.840 4.320 -0.000 0.000 0.197 87 A C 1.819 179.374 177.584 -0.049 0.000 1.537 87 A CA -0.139 51.741 52.037 -0.261 0.000 0.972 87 A CB -0.261 18.389 19.000 -0.583 0.000 1.019 87 A HN 0.391 nan 8.150 nan 0.000 0.488 88 L N 0.177 121.374 121.223 -0.044 0.000 2.046 88 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 88 L C -0.714 176.051 176.870 -0.175 0.000 1.077 88 L CA 1.532 56.295 54.840 -0.128 0.000 0.747 88 L CB -1.292 40.762 42.059 -0.008 0.000 0.896 88 L HN 0.226 nan 8.230 nan 0.000 0.432 89 P HA -0.154 nan 4.420 nan 0.000 0.219 89 P C 1.604 178.847 177.300 -0.095 0.000 1.146 89 P CA 1.209 64.254 63.100 -0.091 0.000 0.808 89 P CB 0.049 31.705 31.700 -0.073 0.000 0.779 90 L N -2.655 118.510 121.223 -0.097 0.000 2.552 90 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 90 L C 1.129 177.953 176.870 -0.078 0.000 1.146 90 L CA -0.168 54.636 54.840 -0.060 0.000 0.858 90 L CB -0.612 41.437 42.059 -0.017 0.000 0.969 90 L HN -0.077 nan 8.230 nan 0.000 0.451 91 A N 0.139 122.835 122.820 -0.206 0.000 2.354 91 A HA 0.575 4.895 4.320 -0.000 0.000 0.321 91 A C -0.392 177.070 177.584 -0.204 0.000 1.125 91 A CA -0.490 51.380 52.037 -0.278 0.000 0.799 91 A CB 0.924 19.418 19.000 -0.844 0.000 1.293 91 A HN 0.208 nan 8.150 nan 0.000 0.452 92 E N 1.634 121.759 120.200 -0.124 0.000 2.751 92 E HA 0.298 4.648 4.350 -0.000 0.000 0.219 92 E C -1.050 175.527 176.600 -0.038 0.000 1.060 92 E CA -0.233 56.127 56.400 -0.066 0.000 0.893 92 E CB 0.648 30.334 29.700 -0.023 0.000 1.300 92 E HN 0.550 nan 8.360 nan 0.000 0.433 93 L N 2.063 123.248 121.223 -0.064 0.000 2.615 93 L HA 0.024 4.364 4.340 -0.000 0.000 0.284 93 L C 0.575 177.496 176.870 0.084 0.000 1.237 93 L CA 0.253 55.104 54.840 0.018 0.000 0.905 93 L CB 0.013 42.071 42.059 -0.001 0.000 1.149 93 L HN 0.434 nan 8.230 nan 0.000 0.499 94 A N 2.990 125.903 122.820 0.155 0.000 2.312 94 A HA 0.608 4.928 4.320 -0.000 0.000 0.310 94 A C 0.888 178.610 177.584 0.231 0.000 1.139 94 A CA -0.375 51.750 52.037 0.146 0.000 0.886 94 A CB 1.079 20.151 19.000 0.120 0.000 1.350 94 A HN 0.726 nan 8.150 nan 0.000 0.479 95 T N 0.504 115.138 114.554 0.134 0.000 2.809 95 T HA -0.084 4.266 4.350 -0.000 0.000 0.260 95 T C 2.190 177.004 174.700 0.190 0.000 1.039 95 T CA 1.993 64.149 62.100 0.092 0.000 1.141 95 T CB -0.405 68.471 68.868 0.013 0.000 0.869 95 T HN 0.933 nan 8.240 nan 0.000 0.437 96 S N 1.983 117.777 115.700 0.157 0.000 2.423 96 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 96 S C 1.783 176.504 174.600 0.203 0.000 1.014 96 S CA 0.652 58.943 58.200 0.152 0.000 0.965 96 S CB -0.602 62.659 63.200 0.101 0.000 0.785 96 S HN 0.486 nan 8.310 nan 0.000 0.495 97 Q N 0.195 120.141 119.800 0.244 0.000 2.547 97 Q HA 0.180 4.520 4.340 -0.000 0.000 0.217 97 Q C -0.970 175.118 176.000 0.148 0.000 0.978 97 Q CA 0.269 56.188 55.803 0.193 0.000 0.962 97 Q CB -0.233 28.611 28.738 0.176 0.000 0.990 97 Q HN 0.571 nan 8.270 nan 0.000 0.538 98 F N 0.098 120.127 119.950 0.131 0.000 2.436 98 F HA 0.188 4.715 4.527 -0.000 0.000 0.340 98 F C 0.413 176.279 175.800 0.110 0.000 1.113 98 F CA -1.551 56.537 58.000 0.147 0.000 1.022 98 F CB 1.265 40.317 39.000 0.087 0.000 1.128 98 F HN -0.134 nan 8.300 nan 0.000 0.466 99 D N 1.361 121.900 120.400 0.231 0.000 2.344 99 D HA 0.080 4.720 4.640 -0.000 0.000 0.244 99 D C 0.549 176.945 176.300 0.159 0.000 1.134 99 D CA 0.075 54.164 54.000 0.148 0.000 0.930 99 D CB 0.985 41.840 40.800 0.091 0.000 1.175 99 D HN 0.551 nan 8.370 nan 0.000 0.437 100 D N -0.169 120.294 120.400 0.105 0.000 2.219 100 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 100 D C 1.143 177.489 176.300 0.077 0.000 0.970 100 D CA 1.093 55.144 54.000 0.085 0.000 0.851 100 D CB 0.073 40.909 40.800 0.061 0.000 0.943 100 D HN 0.330 nan 8.370 nan 0.000 0.488 101 T N -0.773 113.825 114.554 0.073 0.000 3.194 101 T HA 0.304 4.653 4.350 -0.000 0.000 0.251 101 T C 1.366 176.103 174.700 0.060 0.000 1.132 101 T CA 0.511 62.642 62.100 0.053 0.000 1.028 101 T CB 0.224 69.114 68.868 0.037 0.000 0.976 101 T HN 0.311 nan 8.240 nan 0.000 0.535 102 G N 1.853 110.727 108.800 0.123 0.000 2.165 102 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 102 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 102 G C -0.265 174.788 174.900 0.255 0.000 1.035 102 G CA -0.437 44.777 45.100 0.189 0.000 0.744 102 G HN 0.572 nan 8.290 nan 0.000 0.501 103 N N -0.826 118.008 118.700 0.223 0.000 2.525 103 N HA 0.898 5.638 4.740 -0.000 0.000 0.288 103 N C -0.458 175.156 175.510 0.174 0.000 1.242 103 N CA -0.567 52.589 53.050 0.177 0.000 0.905 103 N CB 1.288 39.791 38.487 0.027 0.000 1.258 103 N HN 0.588 nan 8.380 nan 0.000 0.551 104 F N -2.588 117.223 119.950 -0.232 0.000 2.650 104 F HA 0.632 5.159 4.527 -0.000 0.000 0.310 104 F C -1.156 174.537 175.800 -0.178 0.000 1.112 104 F CA -0.937 56.828 58.000 -0.392 0.000 0.986 104 F CB 1.511 39.889 39.000 -1.037 0.000 1.285 104 F HN 0.299 nan 8.300 nan 0.000 0.440 105 S N 3.291 118.921 115.700 -0.116 0.000 2.561 105 S HA 0.829 5.299 4.470 -0.000 0.000 0.303 105 S C -1.288 173.327 174.600 0.026 0.000 1.110 105 S CA -0.589 57.499 58.200 -0.186 0.000 1.034 105 S CB 0.814 63.923 63.200 -0.152 0.000 1.010 105 S HN 0.814 nan 8.310 nan 0.000 0.482 106 F N 1.932 121.863 119.950 -0.033 0.000 2.565 106 F HA 0.991 5.518 4.527 -0.000 0.000 0.313 106 F C 0.191 176.007 175.800 0.027 0.000 1.091 106 F CA -0.333 57.685 58.000 0.030 0.000 0.915 106 F CB 1.365 40.416 39.000 0.086 0.000 1.208 106 F HN 0.896 nan 8.300 nan 0.000 0.453 129 D N 3.821 124.175 120.400 -0.077 0.000 2.302 129 D HA 0.450 5.090 4.640 -0.000 0.000 0.248 129 D C -0.488 175.701 176.300 -0.185 0.000 1.094 129 D CA -0.069 53.873 54.000 -0.097 0.000 0.897 129 D CB 2.755 43.557 40.800 0.004 0.000 1.200 129 D HN 0.180 nan 8.370 nan 0.000 0.429 130 V N 2.434 122.101 119.914 -0.413 0.000 2.419 130 V HA 0.205 4.325 4.120 -0.000 0.000 0.287 130 V C -0.033 175.641 176.094 -0.699 0.000 1.017 130 V CA -0.574 61.401 62.300 -0.541 0.000 0.844 130 V CB 1.715 33.126 31.823 -0.686 0.000 1.011 130 V HN 0.507 nan 8.190 nan 0.000 0.429 131 T N 4.060 118.349 114.554 -0.443 0.000 2.859 131 T HA 0.674 5.024 4.350 -0.000 0.000 0.281 131 T C -0.304 174.142 174.700 -0.423 0.000 1.005 131 T CA -0.540 61.295 62.100 -0.442 0.000 1.025 131 T CB 2.004 70.702 68.868 -0.284 0.000 0.977 131 T HN 0.305 nan 8.240 nan 0.000 0.458 132 V N 3.477 123.045 119.914 -0.577 0.000 2.407 132 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 132 V C 0.100 176.049 176.094 -0.240 0.000 1.018 132 V CA -1.030 61.024 62.300 -0.411 0.000 0.842 132 V CB 1.417 32.917 31.823 -0.538 0.000 0.996 132 V HN 0.879 nan 8.190 nan 0.000 0.426 133 N N 5.309 123.933 118.700 -0.127 0.000 2.414 133 N HA 0.498 5.238 4.740 -0.000 0.000 0.256 133 N C -1.187 174.279 175.510 -0.074 0.000 1.029 133 N CA -0.402 52.593 53.050 -0.093 0.000 0.948 133 N CB 0.927 39.360 38.487 -0.090 0.000 1.102 133 N HN 0.585 nan 8.380 nan 0.000 0.496 134 L N 3.183 124.371 121.223 -0.057 0.000 2.325 134 L HA 0.691 5.031 4.340 -0.000 0.000 0.278 134 L C -0.186 176.555 176.870 -0.216 0.000 1.023 134 L CA -0.729 54.054 54.840 -0.094 0.000 0.811 134 L CB 1.902 43.969 42.059 0.012 0.000 1.249 134 L HN 0.238 nan 8.230 nan 0.000 0.431 135 V N 2.489 122.235 119.914 -0.280 0.000 3.282 135 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 135 V C -1.061 174.887 176.094 -0.243 0.000 1.451 135 V CA -0.694 61.411 62.300 -0.324 0.000 1.062 135 V CB 2.996 34.442 31.823 -0.627 0.000 1.128 135 V HN 0.736 nan 8.190 nan 0.000 0.456 136 R N 2.722 123.120 120.500 -0.171 0.000 2.500 136 R HA 0.363 4.703 4.340 -0.000 0.000 0.275 136 R C -1.873 174.458 176.300 0.051 0.000 1.051 136 R CA -1.373 54.657 56.100 -0.116 0.000 1.088 136 R CB 0.601 30.721 30.300 -0.299 0.000 1.063 136 R HN 0.499 nan 8.270 nan 0.000 0.511 137 P HA -0.211 nan 4.420 nan 0.000 0.220 137 P C 0.446 177.823 177.300 0.128 0.000 1.146 137 P CA 1.368 64.520 63.100 0.086 0.000 0.816 137 P CB 0.171 31.908 31.700 0.062 0.000 0.764 138 G N -3.006 105.918 108.800 0.206 0.000 4.547 138 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.301 138 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.301 138 G C 0.377 175.372 174.900 0.158 0.000 1.240 138 G CA -0.209 44.962 45.100 0.120 0.000 0.970 138 G HN 0.065 nan 8.290 nan 0.000 0.574 139 Y N 1.234 121.559 120.300 0.043 0.000 2.293 139 Y HA -0.056 4.494 4.550 -0.000 0.000 0.291 139 Y C 2.615 178.519 175.900 0.007 0.000 1.137 139 Y CA 1.102 59.220 58.100 0.030 0.000 1.202 139 Y CB 0.010 38.485 38.460 0.024 0.000 0.990 139 Y HN 0.356 nan 8.280 nan 0.000 0.537 140 R N -0.299 120.218 120.500 0.028 0.000 2.154 140 R HA -0.182 4.158 4.340 -0.000 0.000 0.248 140 R C 1.843 178.078 176.300 -0.108 0.000 1.155 140 R CA 1.834 57.898 56.100 -0.059 0.000 0.979 140 R CB -0.565 29.730 30.300 -0.009 0.000 0.869 140 R HN 0.285 nan 8.270 nan 0.000 0.452 141 V N 0.728 120.591 119.914 -0.084 0.000 2.453 141 V HA -0.267 3.853 4.120 -0.000 0.000 0.252 141 V C 2.276 178.296 176.094 -0.124 0.000 1.068 141 V CA 2.084 64.332 62.300 -0.086 0.000 1.070 141 V CB -0.647 31.134 31.823 -0.069 0.000 0.664 141 V HN 0.594 nan 8.190 nan 0.000 0.461 142 A N -1.764 120.931 122.820 -0.208 0.000 2.267 142 A HA 0.108 4.428 4.320 -0.000 0.000 0.213 142 A C 2.003 179.421 177.584 -0.276 0.000 1.192 142 A CA 0.262 52.155 52.037 -0.240 0.000 0.851 142 A CB 0.020 18.849 19.000 -0.286 0.000 0.881 142 A HN 0.355 nan 8.150 nan 0.000 0.494 143 K N 0.341 120.566 120.400 -0.291 0.000 2.360 143 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 143 K C 0.735 177.262 176.600 -0.122 0.000 1.049 143 K CA 0.061 56.215 56.287 -0.220 0.000 1.049 143 K CB 0.323 32.678 32.500 -0.242 0.000 0.881 143 K HN 0.761 nan 8.250 nan 0.000 0.542 144 R N 0.731 121.168 120.500 -0.104 0.000 2.649 144 R HA 0.179 4.519 4.340 -0.000 0.000 0.270 144 R C -0.028 176.237 176.300 -0.059 0.000 1.105 144 R CA -0.289 55.770 56.100 -0.067 0.000 1.193 144 R CB 0.450 30.716 30.300 -0.056 0.000 1.120 144 R HN -0.288 nan 8.270 nan 0.000 0.561 145 D N 0.394 120.768 120.400 -0.044 0.000 2.214 145 D HA -0.021 4.619 4.640 -0.000 0.000 0.217 145 D C -0.173 176.107 176.300 -0.034 0.000 0.973 145 D CA 1.174 55.151 54.000 -0.037 0.000 0.880 145 D CB -0.020 40.762 40.800 -0.029 0.000 1.031 145 D HN 0.411 nan 8.370 nan 0.000 0.468 146 K N 1.048 121.430 120.400 -0.030 0.000 2.416 146 K HA 0.391 4.711 4.320 -0.000 0.000 0.283 146 K C 0.432 177.014 176.600 -0.030 0.000 1.037 146 K CA 0.312 56.584 56.287 -0.026 0.000 0.995 146 K CB 0.742 33.228 32.500 -0.022 0.000 0.938 146 K HN 0.112 nan 8.250 nan 0.000 0.475 147 A N 1.947 124.751 122.820 -0.027 0.000 2.665 147 A HA -0.213 4.107 4.320 -0.000 0.000 0.301 147 A C 0.561 178.124 177.584 -0.035 0.000 1.509 147 A CA 0.920 52.940 52.037 -0.028 0.000 0.789 147 A CB -2.370 16.616 19.000 -0.024 0.000 1.024 147 A HN 0.834 nan 8.150 nan 0.000 0.460 148 S N -1.384 114.291 115.700 -0.041 0.000 2.576 148 S HA 0.656 5.126 4.470 -0.000 0.000 0.272 148 S C 0.094 174.665 174.600 -0.048 0.000 1.352 148 S CA 0.301 58.468 58.200 -0.054 0.000 1.021 148 S CB 1.347 64.509 63.200 -0.063 0.000 0.887 148 S HN 1.015 nan 8.310 nan 0.000 0.542 149 R N -0.031 120.435 120.500 -0.056 0.000 2.707 149 R HA 0.547 4.887 4.340 -0.000 0.000 0.272 149 R C -0.974 175.298 176.300 -0.046 0.000 1.011 149 R CA -0.314 55.760 56.100 -0.043 0.000 0.893 149 R CB 2.132 32.410 30.300 -0.038 0.000 1.233 149 R HN 0.795 nan 8.270 nan 0.000 0.464 150 S N 2.742 118.426 115.700 -0.027 0.000 2.545 150 S HA 0.388 4.858 4.470 -0.000 0.000 0.275 150 S C 0.136 174.741 174.600 0.009 0.000 1.299 150 S CA -0.612 57.580 58.200 -0.012 0.000 1.048 150 S CB 0.260 63.460 63.200 0.001 0.000 0.938 150 S HN 0.391 nan 8.310 nan 0.000 0.496 151 I N 6.347 126.942 120.570 0.041 0.000 2.668 151 I HA 0.163 4.333 4.170 -0.000 0.000 0.285 151 I C -1.833 174.336 176.117 0.086 0.000 1.168 151 I CA -2.040 59.310 61.300 0.084 0.000 1.424 151 I CB -0.402 37.712 38.000 0.190 0.000 1.377 151 I HN 0.467 nan 8.210 nan 0.000 0.560 152 P HA 0.053 nan 4.420 nan 0.000 0.268 152 P C 1.112 178.469 177.300 0.095 0.000 1.208 152 P CA 0.006 63.150 63.100 0.072 0.000 0.777 152 P CB 0.374 32.112 31.700 0.063 0.000 0.875 153 T N 0.021 114.617 114.554 0.070 0.000 2.737 153 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 153 T C 1.264 176.005 174.700 0.068 0.000 1.040 153 T CA 1.431 63.569 62.100 0.063 0.000 1.142 153 T CB -0.575 68.320 68.868 0.045 0.000 0.861 153 T HN 0.267 nan 8.240 nan 0.000 0.456 154 K N 0.551 120.998 120.400 0.078 0.000 2.097 154 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 154 K C 2.164 178.820 176.600 0.093 0.000 1.049 154 K CA 1.324 57.657 56.287 0.077 0.000 0.933 154 K CB -0.586 31.964 32.500 0.082 0.000 0.717 154 K HN 0.559 nan 8.250 nan 0.000 0.442 155 H N 0.145 119.235 119.070 0.033 0.000 2.551 155 H HA 0.189 4.745 4.556 -0.000 0.000 0.266 155 H C -0.183 175.163 175.328 0.029 0.000 0.964 155 H CA 0.029 56.097 56.048 0.034 0.000 1.180 155 H CB 0.422 30.209 29.762 0.041 0.000 1.408 155 H HN -0.132 nan 8.280 nan 0.000 0.563 156 R N 1.168 121.720 120.500 0.086 0.000 2.442 156 R HA 0.053 4.393 4.340 -0.000 0.000 0.291 156 R C -0.405 175.884 176.300 -0.017 0.000 1.069 156 R CA -0.574 55.554 56.100 0.046 0.000 1.022 156 R CB 0.602 30.940 30.300 0.064 0.000 0.976 156 R HN 0.189 nan 8.270 nan 0.000 0.443 157 L N 3.233 124.428 121.223 -0.047 0.000 2.483 157 L HA 0.008 4.348 4.340 -0.000 0.000 0.276 157 L C -0.248 176.617 176.870 -0.009 0.000 1.213 157 L CA 0.540 55.346 54.840 -0.056 0.000 0.843 157 L CB 0.347 42.359 42.059 -0.079 0.000 1.107 157 L HN 0.529 nan 8.230 nan 0.000 0.487 158 N N 4.124 122.821 118.700 -0.006 0.000 2.443 158 N HA 0.472 5.212 4.740 -0.000 0.000 0.293 158 N C -2.132 173.394 175.510 0.025 0.000 1.159 158 N CA -1.232 51.825 53.050 0.011 0.000 0.904 158 N CB 0.731 39.217 38.487 -0.002 0.000 1.214 158 N HN 0.353 nan 8.380 nan 0.000 0.513 159 P HA -0.166 nan 4.420 nan 0.000 0.215 159 P C 0.706 177.941 177.300 -0.109 0.000 1.153 159 P CA 1.458 64.573 63.100 0.024 0.000 0.853 159 P CB 0.150 31.865 31.700 0.025 0.000 0.788 160 A N -0.066 122.700 122.820 -0.091 0.000 1.858 160 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 160 A C 1.953 179.487 177.584 -0.083 0.000 1.190 160 A CA 2.381 54.350 52.037 -0.112 0.000 0.617 160 A CB -1.712 17.247 19.000 -0.068 0.000 0.827 160 A HN 0.109 nan 8.150 nan 0.000 0.443 161 D N -0.403 119.975 120.400 -0.036 0.000 2.263 161 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 161 D C 2.052 178.372 176.300 0.033 0.000 0.971 161 D CA 1.237 55.234 54.000 -0.004 0.000 0.867 161 D CB -0.063 40.730 40.800 -0.011 0.000 0.929 161 D HN 0.476 nan 8.370 nan 0.000 0.492 162 A N -0.110 122.728 122.820 0.030 0.000 1.855 162 A HA -0.069 4.251 4.320 -0.000 0.000 0.213 162 A C 2.354 179.997 177.584 0.099 0.000 1.195 162 A CA 0.757 52.873 52.037 0.133 0.000 0.610 162 A CB -0.727 18.420 19.000 0.245 0.000 0.837 162 A HN 0.103 nan 8.150 nan 0.000 0.444 163 V N 0.405 120.200 119.914 -0.198 0.000 2.282 163 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 163 V C 3.067 179.086 176.094 -0.125 0.000 1.057 163 V CA 2.217 64.299 62.300 -0.364 0.000 1.032 163 V CB -1.497 29.995 31.823 -0.553 0.000 0.645 163 V HN 0.620 nan 8.190 nan 0.000 0.447 164 A N -0.160 122.617 122.820 -0.072 0.000 1.859 164 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 164 A C 2.139 179.740 177.584 0.028 0.000 1.198 164 A CA 2.338 54.360 52.037 -0.025 0.000 0.629 164 A CB -0.884 18.114 19.000 -0.004 0.000 0.830 164 A HN 0.560 nan 8.150 nan 0.000 0.446 165 F N 0.780 120.708 119.950 -0.037 0.000 2.091 165 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 165 F C 1.952 177.755 175.800 0.006 0.000 1.103 165 F CA 2.091 60.086 58.000 -0.008 0.000 1.228 165 F CB -0.273 38.736 39.000 0.015 0.000 0.984 165 F HN 0.217 nan 8.300 nan 0.000 0.477 166 I N 0.216 120.806 120.570 0.033 0.000 2.163 166 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 166 I C 2.493 178.534 176.117 -0.127 0.000 1.081 166 I CA 1.782 63.046 61.300 -0.060 0.000 1.353 166 I CB -0.842 37.192 38.000 0.056 0.000 1.054 166 I HN 0.220 nan 8.210 nan 0.000 0.407 167 E N 0.705 120.846 120.200 -0.099 0.000 2.160 167 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 167 E C 1.822 178.339 176.600 -0.138 0.000 0.991 167 E CA 1.253 57.590 56.400 -0.105 0.000 0.810 167 E CB -0.003 29.637 29.700 -0.100 0.000 0.742 167 E HN 0.267 nan 8.360 nan 0.000 0.466 168 S N -0.166 115.431 115.700 -0.171 0.000 2.906 168 S HA 0.005 4.475 4.470 -0.000 0.000 0.234 168 S C -0.591 173.843 174.600 -0.277 0.000 0.973 168 S CA 0.376 58.455 58.200 -0.203 0.000 1.036 168 S CB -0.202 62.893 63.200 -0.175 0.000 0.798 168 S HN 0.162 nan 8.310 nan 0.000 0.498 169 T N 1.590 115.996 114.554 -0.248 0.000 3.318 169 T HA 0.250 4.600 4.350 -0.000 0.000 0.304 169 T C -1.136 173.568 174.700 0.008 0.000 1.051 169 T CA -0.546 61.430 62.100 -0.207 0.000 1.546 169 T CB -0.259 68.509 68.868 -0.166 0.000 0.875 169 T HN 0.318 nan 8.240 nan 0.000 0.578 170 Y N 0.857 121.106 120.300 -0.085 0.000 3.568 170 Y HA -0.230 4.320 4.550 -0.000 0.000 0.220 170 Y C 0.341 176.203 175.900 -0.063 0.000 1.319 170 Y CA 0.761 58.822 58.100 -0.065 0.000 1.629 170 Y CB -2.145 36.283 38.460 -0.054 0.000 1.515 170 Y HN 0.872 nan 8.280 nan 0.000 0.613 171 D N -3.574 116.835 120.400 0.015 0.000 2.804 171 D HA 0.641 5.281 4.640 -0.000 0.000 0.309 171 D C -1.254 175.021 176.300 -0.041 0.000 1.311 171 D CA -0.874 53.121 54.000 -0.009 0.000 0.765 171 D CB 0.901 41.694 40.800 -0.011 0.000 1.293 171 D HN -0.040 nan 8.370 nan 0.000 0.434 172 V N -0.190 119.699 119.914 -0.042 0.000 2.919 172 V HA 0.585 4.705 4.120 -0.000 0.000 0.316 172 V C 0.548 176.612 176.094 -0.049 0.000 1.077 172 V CA -0.729 61.542 62.300 -0.048 0.000 0.977 172 V CB 1.317 33.116 31.823 -0.040 0.000 1.039 172 V HN 0.822 nan 8.190 nan 0.000 0.441 173 E N 1.506 121.671 120.200 -0.058 0.000 4.111 173 E HA 0.606 4.956 4.350 -0.000 0.000 0.312 173 E C -0.242 176.335 176.600 -0.038 0.000 1.208 173 E CA -0.622 55.739 56.400 -0.064 0.000 1.785 173 E CB 0.349 29.982 29.700 -0.111 0.000 1.660 173 E HN 0.325 nan 8.360 nan 0.000 0.734 174 V N 0.000 119.887 119.914 -0.045 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 174 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556