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 3mbm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGXSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDXXX KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 D N 1.602 121.897 120.400 -0.176 0.000 2.781 2 D HA 0.393 5.033 4.640 0.000 0.000 0.254 2 D C -1.303 174.951 176.300 -0.076 0.000 1.213 2 D CA 0.166 54.128 54.000 -0.063 0.000 0.994 2 D CB -0.255 40.514 40.800 -0.051 0.000 1.019 2 D HN 0.203 nan 8.370 nan 0.000 0.514 3 F N 1.622 121.624 119.950 0.087 0.000 2.382 3 F HA 0.469 4.997 4.527 0.001 0.000 0.331 3 F C 1.246 177.095 175.800 0.081 0.000 1.121 3 F CA -0.249 57.803 58.000 0.087 0.000 1.183 3 F CB 0.859 39.890 39.000 0.052 0.000 1.207 3 F HN -0.129 nan 8.300 nan 0.000 0.555 4 R N 2.544 123.196 120.500 0.253 0.000 2.698 4 R HA 0.533 4.873 4.340 0.000 0.000 0.275 4 R C -1.335 175.006 176.300 0.068 0.000 1.001 4 R CA -0.820 55.347 56.100 0.111 0.000 0.896 4 R CB 2.471 32.769 30.300 -0.004 0.000 1.218 4 R HN 0.745 nan 8.270 nan 0.000 0.462 5 I N 0.194 120.784 120.570 0.034 0.000 2.525 5 I HA 0.705 4.875 4.170 0.000 0.000 0.301 5 I C -0.310 175.801 176.117 -0.010 0.000 0.992 5 I CA -0.377 60.932 61.300 0.015 0.000 1.162 5 I CB 2.005 40.015 38.000 0.017 0.000 1.332 5 I HN 0.720 nan 8.210 nan 0.000 0.458 6 G N 4.904 113.697 108.800 -0.012 0.000 2.619 6 G HA2 0.614 4.574 3.960 0.000 0.000 0.296 6 G HA3 0.614 4.574 3.960 0.000 0.000 0.296 6 G C -1.906 172.999 174.900 0.009 0.000 1.334 6 G CA -0.486 44.609 45.100 -0.009 0.000 0.934 6 G HN 0.618 nan 8.290 nan 0.000 0.476 7 Q N -0.671 119.143 119.800 0.025 0.000 2.421 7 Q HA 0.808 5.148 4.340 0.000 0.000 0.280 7 Q C -0.447 175.593 176.000 0.066 0.000 1.085 7 Q CA -0.899 54.928 55.803 0.041 0.000 0.807 7 Q CB 2.091 30.852 28.738 0.039 0.000 1.405 7 Q HN 1.090 nan 8.270 nan 0.000 0.419 8 G N 0.272 109.125 108.800 0.088 0.000 2.659 8 G HA2 0.574 4.534 3.960 0.000 0.000 0.296 8 G HA3 0.574 4.534 3.960 0.000 0.000 0.296 8 G C -2.380 172.633 174.900 0.188 0.000 1.369 8 G CA -0.802 44.374 45.100 0.127 0.000 0.937 8 G HN 0.617 nan 8.290 nan 0.000 0.485 9 Y N 0.647 120.984 120.300 0.061 0.000 2.524 9 Y HA 0.661 5.211 4.550 0.000 0.000 0.347 9 Y C -1.629 174.321 175.900 0.083 0.000 1.005 9 Y CA -0.763 57.375 58.100 0.062 0.000 1.025 9 Y CB 2.858 41.348 38.460 0.049 0.000 1.275 9 Y HN 0.673 nan 8.280 nan 0.000 0.460 10 D N 2.729 122.724 120.400 -0.674 0.000 2.663 10 D HA 0.539 5.179 4.640 0.000 0.000 0.233 10 D C -2.096 173.834 176.300 -0.617 0.000 1.240 10 D CA -0.222 53.495 54.000 -0.473 0.000 0.774 10 D CB 2.530 43.318 40.800 -0.019 0.000 1.443 10 D HN 0.537 nan 8.370 nan 0.000 0.441 11 V N 3.115 122.797 119.914 -0.387 0.000 2.932 11 V HA 0.568 4.689 4.120 0.000 0.000 0.307 11 V C -1.734 174.230 176.094 -0.216 0.000 1.147 11 V CA -0.285 61.894 62.300 -0.202 0.000 0.951 11 V CB 2.031 33.792 31.823 -0.104 0.000 1.031 11 V HN 0.712 nan 8.190 nan 0.000 0.426 12 H N 3.840 122.894 119.070 -0.026 0.000 2.851 12 H HA 0.450 5.006 4.556 0.000 0.000 0.372 12 H C -0.942 174.390 175.328 0.008 0.000 1.158 12 H CA -0.674 55.371 56.048 -0.006 0.000 1.159 12 H CB 2.439 32.193 29.762 -0.012 0.000 1.757 12 H HN 0.663 nan 8.280 nan 0.000 0.546 13 Q N 1.215 121.080 119.800 0.108 0.000 2.394 13 Q HA 0.167 4.507 4.340 0.000 0.000 0.248 13 Q C -0.619 175.437 176.000 0.092 0.000 0.992 13 Q CA -0.447 55.399 55.803 0.072 0.000 0.888 13 Q CB 1.372 30.129 28.738 0.033 0.000 1.257 13 Q HN 0.176 nan 8.270 nan 0.000 0.462 14 L N 3.460 124.738 121.223 0.091 0.000 2.324 14 L HA 0.413 4.753 4.340 0.000 0.000 0.274 14 L C -1.056 175.865 176.870 0.086 0.000 1.012 14 L CA -0.472 54.430 54.840 0.103 0.000 0.859 14 L CB 1.311 43.450 42.059 0.133 0.000 1.224 14 L HN 0.448 nan 8.230 nan 0.000 0.429 15 V N 2.726 122.677 119.914 0.063 0.000 3.078 15 V HA 0.804 4.924 4.120 0.000 0.000 0.311 15 V C -2.725 173.376 176.094 0.011 0.000 1.138 15 V CA -2.395 59.925 62.300 0.033 0.000 1.007 15 V CB 1.753 33.591 31.823 0.025 0.000 1.045 15 V HN 0.509 nan 8.190 nan 0.000 0.432 16 P HA 0.428 nan 4.420 nan 0.000 0.267 16 P C 0.881 178.172 177.300 -0.015 0.000 1.200 16 P CA 1.845 64.926 63.100 -0.032 0.000 0.772 16 P CB 0.812 32.488 31.700 -0.039 0.000 0.855 17 G N 0.607 109.397 108.800 -0.018 0.000 2.211 17 G HA2 -0.138 3.822 3.960 0.000 0.000 0.201 17 G HA3 -0.138 3.822 3.960 0.000 0.000 0.201 17 G C 0.084 174.981 174.900 -0.005 0.000 0.997 17 G CA -0.491 44.603 45.100 -0.011 0.000 0.652 17 G HN 0.517 nan 8.290 nan 0.000 0.500 18 R N 0.614 121.113 120.500 -0.001 0.000 2.807 18 R HA 0.560 4.900 4.340 0.000 0.000 0.276 18 R C -2.686 173.614 176.300 0.002 0.000 0.979 18 R CA -1.832 54.268 56.100 -0.000 0.000 0.928 18 R CB 1.842 32.144 30.300 0.003 0.000 1.191 18 R HN 0.146 nan 8.270 nan 0.000 0.471 19 P HA 0.046 nan 4.420 nan 0.000 0.269 19 P C -0.457 176.837 177.300 -0.009 0.000 1.209 19 P CA -0.499 62.596 63.100 -0.008 0.000 0.776 19 P CB 0.709 32.396 31.700 -0.022 0.000 0.876 20 L N 4.475 125.699 121.223 0.002 0.000 2.268 20 L HA 0.379 4.719 4.340 0.000 0.000 0.289 20 L C -0.462 176.366 176.870 -0.070 0.000 1.064 20 L CA -0.112 54.718 54.840 -0.017 0.000 0.824 20 L CB -0.598 41.477 42.059 0.026 0.000 1.202 20 L HN 0.227 nan 8.230 nan 0.000 0.433 21 I N 6.809 127.323 120.570 -0.093 0.000 2.418 21 I HA 0.421 4.591 4.170 0.000 0.000 0.287 21 I C -0.736 175.300 176.117 -0.134 0.000 1.008 21 I CA -0.446 60.787 61.300 -0.111 0.000 1.104 21 I CB 1.648 39.586 38.000 -0.103 0.000 1.264 21 I HN 0.477 nan 8.210 nan 0.000 0.438 22 I N 4.818 125.313 120.570 -0.126 0.000 2.512 22 I HA 0.369 4.540 4.170 0.000 0.000 0.287 22 I C 0.744 176.805 176.117 -0.092 0.000 1.069 22 I CA -0.478 60.751 61.300 -0.118 0.000 1.056 22 I CB 1.989 39.925 38.000 -0.106 0.000 1.229 22 I HN 0.856 nan 8.210 nan 0.000 0.429 23 G N 4.065 112.813 108.800 -0.086 0.000 2.221 23 G HA2 -0.114 3.847 3.960 0.000 0.000 0.265 23 G HA3 -0.114 3.847 3.960 0.000 0.000 0.265 23 G C 0.977 175.846 174.900 -0.051 0.000 1.041 23 G CA 0.533 45.599 45.100 -0.057 0.000 0.807 23 G HN 1.602 nan 8.290 nan 0.000 0.502 24 G N -3.219 105.543 108.800 -0.064 0.000 2.179 24 G HA2 -0.035 3.925 3.960 0.000 0.000 0.260 24 G HA3 -0.035 3.925 3.960 0.000 0.000 0.260 24 G C 0.375 175.241 174.900 -0.056 0.000 0.977 24 G CA 0.588 45.656 45.100 -0.054 0.000 0.641 24 G HN 1.712 nan 8.290 nan 0.000 0.533 25 V N 1.784 121.656 119.914 -0.071 0.000 2.398 25 V HA 0.568 4.688 4.120 0.000 0.000 0.286 25 V C 0.576 176.595 176.094 -0.126 0.000 1.026 25 V CA -0.155 62.093 62.300 -0.086 0.000 0.868 25 V CB 1.626 33.398 31.823 -0.085 0.000 0.982 25 V HN 0.260 nan 8.190 nan 0.000 0.443 26 T N 6.862 121.350 114.554 -0.110 0.000 2.749 26 T HA 0.562 4.913 4.350 0.000 0.000 0.295 26 T C -0.108 174.493 174.700 -0.165 0.000 0.936 26 T CA 0.166 62.200 62.100 -0.110 0.000 1.060 26 T CB 0.139 68.968 68.868 -0.065 0.000 0.904 26 T HN 0.401 nan 8.240 nan 0.000 0.500 27 I N 5.735 126.194 120.570 -0.185 0.000 2.382 27 I HA 0.302 4.472 4.170 0.000 0.000 0.286 27 I C -2.221 173.856 176.117 -0.067 0.000 1.002 27 I CA -2.828 58.320 61.300 -0.254 0.000 1.135 27 I CB 1.818 39.594 38.000 -0.374 0.000 1.288 27 I HN 0.312 nan 8.210 nan 0.000 0.448 28 P HA 0.020 nan 4.420 nan 0.000 0.261 28 P C -1.323 176.083 177.300 0.178 0.000 1.183 28 P CA 0.545 63.683 63.100 0.063 0.000 0.761 28 P CB 0.116 31.854 31.700 0.064 0.000 0.785 29 Y N 1.173 121.460 120.300 -0.023 0.000 2.604 29 Y HA 0.138 4.688 4.550 -0.000 0.000 0.331 29 Y C 0.750 176.644 175.900 -0.011 0.000 1.158 29 Y CA -0.959 57.132 58.100 -0.014 0.000 1.056 29 Y CB 1.314 39.762 38.460 -0.020 0.000 1.330 29 Y HN 0.260 nan 8.280 nan 0.000 0.457 30 E N 1.860 121.695 120.200 -0.608 0.000 2.409 30 E HA 0.020 4.370 4.350 0.000 0.000 0.198 30 E C -0.204 176.199 176.600 -0.329 0.000 1.024 30 E CA 1.017 57.158 56.400 -0.433 0.000 0.861 30 E CB 0.161 29.580 29.700 -0.469 0.000 0.788 30 E HN 0.389 nan 8.360 nan 0.000 0.521 31 R N -1.483 118.820 120.500 -0.328 0.000 2.885 31 R HA 0.766 5.107 4.340 0.000 0.000 0.260 31 R C -0.219 176.152 176.300 0.118 0.000 1.107 31 R CA -0.715 55.353 56.100 -0.053 0.000 0.978 31 R CB 1.915 32.213 30.300 -0.003 0.000 1.227 31 R HN 0.065 nan 8.270 nan 0.000 0.473 32 G N 0.147 109.000 108.800 0.090 0.000 2.649 32 G HA2 0.502 4.462 3.960 0.000 0.000 0.290 32 G HA3 0.502 4.462 3.960 0.000 0.000 0.290 32 G C -1.563 173.367 174.900 0.049 0.000 1.426 32 G CA -0.898 44.245 45.100 0.072 0.000 0.794 32 G HN 0.235 nan 8.290 nan 0.000 0.483 33 L N 0.319 121.549 121.223 0.012 0.000 2.357 33 L HA 0.525 4.865 4.340 0.000 0.000 0.273 33 L C -0.068 176.805 176.870 0.005 0.000 1.080 33 L CA -0.754 54.091 54.840 0.008 0.000 0.803 33 L CB 1.299 43.322 42.059 -0.061 0.000 1.174 33 L HN 0.224 nan 8.230 nan 0.000 0.443 34 L N 2.016 123.282 121.223 0.070 0.000 2.295 34 L HA 0.865 5.205 4.340 0.000 0.000 0.285 34 L C 0.329 177.309 176.870 0.184 0.000 1.035 34 L CA -0.361 54.533 54.840 0.089 0.000 0.806 34 L CB 1.193 43.302 42.059 0.083 0.000 1.214 34 L HN 0.765 nan 8.230 nan 0.000 0.426 38 D N 1.789 122.180 120.400 -0.015 0.000 2.311 38 D HA 0.248 4.888 4.640 0.000 0.000 0.212 38 D C 0.993 177.198 176.300 -0.158 0.000 0.972 38 D CA 1.539 55.498 54.000 -0.069 0.000 0.887 38 D CB -0.595 40.163 40.800 -0.069 0.000 0.915 38 D HN 1.540 nan 8.370 nan 0.000 0.497 39 A N -0.168 122.527 122.820 -0.208 0.000 2.869 39 A HA -0.213 4.108 4.320 0.000 0.000 0.280 39 A C 0.314 177.462 177.584 -0.727 0.000 1.458 39 A CA 0.674 52.372 52.037 -0.564 0.000 0.776 39 A CB -2.410 16.319 19.000 -0.451 0.000 1.028 39 A HN 0.419 nan 8.150 nan 0.000 0.547 40 D N 0.301 120.307 120.400 -0.656 0.000 2.416 40 D HA 0.276 4.916 4.640 0.000 0.000 0.240 40 D C 1.263 177.128 176.300 -0.726 0.000 1.250 40 D CA 0.878 54.552 54.000 -0.543 0.000 0.967 40 D CB 0.875 41.482 40.800 -0.322 0.000 1.059 40 D HN 0.493 nan 8.370 nan 0.000 0.512 41 V N 5.192 124.841 119.914 -0.441 0.000 2.490 41 V HA -0.216 3.905 4.120 0.000 0.000 0.250 41 V C 2.016 178.046 176.094 -0.107 0.000 1.061 41 V CA 1.419 63.612 62.300 -0.179 0.000 1.064 41 V CB -0.166 31.652 31.823 -0.009 0.000 0.670 41 V HN 0.523 nan 8.190 nan 0.000 0.461 42 L N -0.477 120.674 121.223 -0.119 0.000 2.068 42 L HA 0.037 4.377 4.340 0.000 0.000 0.204 42 L C 2.153 179.009 176.870 -0.023 0.000 1.076 42 L CA 1.872 56.679 54.840 -0.056 0.000 0.753 42 L CB -0.545 41.480 42.059 -0.056 0.000 0.910 42 L HN 0.261 nan 8.230 nan 0.000 0.439 43 L N -0.934 120.263 121.223 -0.045 0.000 2.083 43 L HA -0.254 4.086 4.340 0.000 0.000 0.209 43 L C 2.559 179.523 176.870 0.156 0.000 1.083 43 L CA 1.633 56.490 54.840 0.028 0.000 0.752 43 L CB -0.993 41.076 42.059 0.016 0.000 0.899 43 L HN 0.469 nan 8.230 nan 0.000 0.433 44 H N -0.520 118.573 119.070 0.037 0.000 2.326 44 H HA -0.113 4.443 4.556 0.000 0.000 0.301 44 H C 2.370 177.742 175.328 0.074 0.000 1.081 44 H CA 0.773 56.872 56.048 0.085 0.000 1.334 44 H CB 0.137 29.975 29.762 0.126 0.000 1.385 44 H HN 0.389 nan 8.280 nan 0.000 0.504 45 A N 1.122 124.047 122.820 0.174 0.000 1.902 45 A HA -0.127 4.193 4.320 0.000 0.000 0.217 45 A C 2.386 180.017 177.584 0.079 0.000 1.181 45 A CA 1.175 53.276 52.037 0.106 0.000 0.623 45 A CB -0.629 18.402 19.000 0.051 0.000 0.818 45 A HN 0.295 nan 8.150 nan 0.000 0.443 46 I N -0.528 120.074 120.570 0.054 0.000 2.315 46 I HA -0.206 3.965 4.170 0.000 0.000 0.248 46 I C 2.530 178.638 176.117 -0.015 0.000 1.117 46 I CA 1.630 62.940 61.300 0.016 0.000 1.404 46 I CB -0.509 37.492 38.000 0.002 0.000 1.071 46 I HN 0.251 nan 8.210 nan 0.000 0.419 47 T N -0.119 114.440 114.554 0.008 0.000 2.746 47 T HA -0.198 4.153 4.350 0.000 0.000 0.267 47 T C 1.569 176.237 174.700 -0.052 0.000 1.039 47 T CA 1.563 63.621 62.100 -0.069 0.000 1.142 47 T CB -0.275 68.634 68.868 0.068 0.000 0.866 47 T HN 0.270 nan 8.240 nan 0.000 0.444 48 D N 0.987 121.450 120.400 0.105 0.000 2.117 48 D HA 0.003 4.643 4.640 0.000 0.000 0.197 48 D C 2.280 178.639 176.300 0.098 0.000 0.987 48 D CA 1.168 55.268 54.000 0.167 0.000 0.829 48 D CB -0.382 40.515 40.800 0.162 0.000 0.961 48 D HN 0.379 nan 8.370 nan 0.000 0.460 49 A N 0.089 122.935 122.820 0.043 0.000 1.969 49 A HA -0.093 4.227 4.320 0.000 0.000 0.218 49 A C 2.376 179.940 177.584 -0.033 0.000 1.169 49 A CA 0.786 52.833 52.037 0.016 0.000 0.635 49 A CB -0.625 18.383 19.000 0.013 0.000 0.810 49 A HN 0.240 nan 8.150 nan 0.000 0.445 50 L N -2.018 119.145 121.223 -0.099 0.000 2.027 50 L HA -0.143 4.197 4.340 0.000 0.000 0.206 50 L C 2.402 179.169 176.870 -0.172 0.000 1.074 50 L CA 1.186 55.917 54.840 -0.181 0.000 0.745 50 L CB -0.521 41.367 42.059 -0.284 0.000 0.898 50 L HN 0.349 nan 8.230 nan 0.000 0.433 51 F N 0.088 119.974 119.950 -0.107 0.000 2.186 51 F HA -0.087 4.440 4.527 0.000 0.000 0.299 51 F C 2.437 178.170 175.800 -0.111 0.000 1.090 51 F CA 1.200 59.114 58.000 -0.143 0.000 1.307 51 F CB -1.322 37.575 39.000 -0.172 0.000 1.019 51 F HN 0.006 nan 8.300 nan 0.000 0.489 52 G N -0.811 108.051 108.800 0.105 0.000 2.421 52 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 52 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 52 G C 1.892 176.768 174.900 -0.040 0.000 1.143 52 G CA 0.675 45.797 45.100 0.037 0.000 0.784 52 G HN 0.428 nan 8.290 nan 0.000 0.541 53 A N 1.019 123.786 122.820 -0.088 0.000 1.972 53 A HA 0.346 4.666 4.320 0.000 0.000 0.219 53 A C 2.594 179.947 177.584 -0.386 0.000 1.169 53 A CA 1.990 53.922 52.037 -0.175 0.000 0.635 53 A CB -0.448 18.455 19.000 -0.161 0.000 0.810 53 A HN 0.719 nan 8.150 nan 0.000 0.446 54 A N -1.708 120.872 122.820 -0.401 0.000 2.218 54 A HA 0.492 4.812 4.320 0.000 0.000 0.209 54 A C 1.441 178.903 177.584 -0.202 0.000 1.168 54 A CA 1.106 52.776 52.037 -0.611 0.000 0.804 54 A CB -0.842 17.977 19.000 -0.302 0.000 0.834 54 A HN 2.001 nan 8.150 nan 0.000 0.482 55 A N -1.300 121.466 122.820 -0.089 0.000 2.791 55 A HA -0.157 4.163 4.320 0.000 0.000 0.292 55 A C 0.614 178.226 177.584 0.047 0.000 1.487 55 A CA 1.163 53.201 52.037 0.002 0.000 0.760 55 A CB -2.307 16.705 19.000 0.020 0.000 1.031 55 A HN 0.644 nan 8.150 nan 0.000 0.503 56 L N -1.037 120.232 121.223 0.077 0.000 2.791 56 L HA 0.475 4.816 4.340 0.000 0.000 0.239 56 L C 1.656 178.569 176.870 0.072 0.000 1.203 56 L CA 0.485 55.396 54.840 0.118 0.000 1.002 56 L CB -0.335 41.853 42.059 0.214 0.000 1.295 56 L HN 1.435 nan 8.230 nan 0.000 0.504 57 G N 1.602 110.408 108.800 0.010 0.000 2.509 57 G HA2 -0.283 3.677 3.960 0.000 0.000 0.256 57 G HA3 -0.283 3.677 3.960 0.000 0.000 0.256 57 G C -0.734 174.141 174.900 -0.042 0.000 1.152 57 G CA 0.141 45.214 45.100 -0.044 0.000 0.951 57 G HN 0.508 nan 8.290 nan 0.000 0.559 58 D N -1.907 118.426 120.400 -0.112 0.000 2.643 58 D HA 0.571 5.211 4.640 0.000 0.000 0.283 58 D C 1.069 177.280 176.300 -0.148 0.000 1.242 58 D CA -0.109 53.858 54.000 -0.056 0.000 0.863 58 D CB 0.622 41.429 40.800 0.011 0.000 1.382 58 D HN 0.938 nan 8.370 nan 0.000 0.444 59 I N 0.259 120.859 120.570 0.049 0.000 2.361 59 I HA -0.057 4.113 4.170 0.000 0.000 0.251 59 I C 1.908 178.015 176.117 -0.015 0.000 1.133 59 I CA 1.929 63.280 61.300 0.085 0.000 1.413 59 I CB -0.260 37.884 38.000 0.239 0.000 1.073 59 I HN 0.625 nan 8.210 nan 0.000 0.424 60 G N 0.301 109.090 108.800 -0.018 0.000 2.422 60 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 60 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 60 G C 1.774 176.622 174.900 -0.087 0.000 1.146 60 G CA 0.506 45.590 45.100 -0.027 0.000 0.769 60 G HN 0.348 nan 8.290 nan 0.000 0.547 61 R N -1.006 119.395 120.500 -0.165 0.000 2.100 61 R HA 0.103 4.443 4.340 0.000 0.000 0.220 61 R C 2.323 178.380 176.300 -0.405 0.000 1.091 61 R CA 0.760 56.705 56.100 -0.258 0.000 0.986 61 R CB -0.269 29.854 30.300 -0.294 0.000 0.888 61 R HN 0.429 nan 8.270 nan 0.000 0.444 62 H N -0.967 117.742 119.070 -0.601 0.000 2.363 62 H HA -0.003 4.553 4.556 0.000 0.000 0.301 62 H C -0.071 174.890 175.328 -0.612 0.000 1.074 62 H CA 0.967 56.504 56.048 -0.851 0.000 1.354 62 H CB 0.335 29.137 29.762 -1.600 0.000 1.397 62 H HN 0.027 nan 8.280 nan 0.000 0.516 63 F N 1.410 121.401 119.950 0.068 0.000 2.686 63 F HA 0.225 4.752 4.527 0.000 0.000 0.365 63 F C 0.524 176.332 175.800 0.013 0.000 1.196 63 F CA -1.131 56.900 58.000 0.052 0.000 1.198 63 F CB 0.561 39.608 39.000 0.079 0.000 1.454 63 F HN -0.079 nan 8.300 nan 0.000 0.539 64 S N -0.558 115.224 115.700 0.137 0.000 2.671 64 S HA 0.279 4.749 4.470 0.000 0.000 0.272 64 S C 0.828 175.472 174.600 0.073 0.000 1.174 64 S CA -0.526 57.716 58.200 0.070 0.000 1.004 64 S CB 0.986 64.201 63.200 0.024 0.000 1.077 64 S HN 0.376 nan 8.310 nan 0.000 0.553 65 D N 0.426 120.854 120.400 0.047 0.000 2.317 65 D HA 0.122 4.762 4.640 0.000 0.000 0.211 65 D C 1.894 178.216 176.300 0.037 0.000 0.966 65 D CA 1.704 55.730 54.000 0.043 0.000 0.876 65 D CB -1.117 39.703 40.800 0.033 0.000 0.927 65 D HN 0.804 nan 8.370 nan 0.000 0.519 66 T N 0.235 114.809 114.554 0.034 0.000 2.967 66 T HA 0.152 4.503 4.350 0.000 0.000 0.238 66 T C 1.207 175.927 174.700 0.034 0.000 1.024 66 T CA 1.280 63.396 62.100 0.028 0.000 1.234 66 T CB -1.118 67.761 68.868 0.019 0.000 0.931 66 T HN 0.243 nan 8.240 nan 0.000 0.417 72 G N 0.867 109.665 108.800 -0.002 0.000 3.044 72 G HA2 0.510 4.470 3.960 0.000 0.000 0.223 72 G HA3 0.510 4.470 3.960 0.000 0.000 0.223 72 G C 0.908 175.801 174.900 -0.012 0.000 1.123 72 G CA 1.267 46.366 45.100 -0.002 0.000 0.765 72 G HN 1.697 nan 8.290 nan 0.000 0.546 73 A N 1.589 124.391 122.820 -0.029 0.000 2.622 73 A HA 0.251 4.571 4.320 0.000 0.000 0.236 73 A C 0.680 178.240 177.584 -0.040 0.000 1.003 73 A CA 0.841 52.848 52.037 -0.050 0.000 0.781 73 A CB -0.191 18.750 19.000 -0.098 0.000 0.902 73 A HN 0.601 nan 8.150 nan 0.000 0.496 74 D N 1.459 121.838 120.400 -0.036 0.000 2.414 74 D HA 0.337 4.978 4.640 0.000 0.000 0.251 74 D C 0.924 177.213 176.300 -0.018 0.000 1.252 74 D CA 0.191 54.179 54.000 -0.020 0.000 0.999 74 D CB 0.441 41.227 40.800 -0.023 0.000 1.093 74 D HN 0.166 nan 8.370 nan 0.000 0.515 75 S N -1.180 114.528 115.700 0.013 0.000 2.461 75 S HA -0.024 4.446 4.470 0.000 0.000 0.228 75 S C 1.731 176.338 174.600 0.012 0.000 1.005 75 S CA 0.213 58.448 58.200 0.059 0.000 0.942 75 S CB -0.232 63.033 63.200 0.109 0.000 0.776 75 S HN 0.368 nan 8.310 nan 0.000 0.514 76 R N 1.261 121.751 120.500 -0.018 0.000 2.090 76 R HA 0.104 4.444 4.340 0.000 0.000 0.228 76 R C 2.531 178.801 176.300 -0.049 0.000 1.110 76 R CA 1.088 57.171 56.100 -0.028 0.000 0.973 76 R CB -0.385 29.898 30.300 -0.028 0.000 0.869 76 R HN 0.366 nan 8.270 nan 0.000 0.440 77 A N 1.398 124.178 122.820 -0.066 0.000 1.933 77 A HA -0.103 4.218 4.320 0.000 0.000 0.218 77 A C 2.146 179.632 177.584 -0.165 0.000 1.175 77 A CA 1.066 53.046 52.037 -0.095 0.000 0.628 77 A CB -0.444 18.499 19.000 -0.094 0.000 0.814 77 A HN 0.150 nan 8.150 nan 0.000 0.444 78 L N -1.210 119.883 121.223 -0.216 0.000 2.056 78 L HA -0.141 4.200 4.340 0.000 0.000 0.207 78 L C 2.553 179.335 176.870 -0.146 0.000 1.078 78 L CA 1.011 55.614 54.840 -0.395 0.000 0.749 78 L CB -0.618 41.237 42.059 -0.340 0.000 0.901 78 L HN 0.426 nan 8.230 nan 0.000 0.433 79 L N 0.232 121.422 121.223 -0.055 0.000 2.012 79 L HA -0.197 4.143 4.340 0.000 0.000 0.210 79 L C 2.760 179.604 176.870 -0.043 0.000 1.073 79 L CA 1.751 56.571 54.840 -0.033 0.000 0.748 79 L CB -0.543 41.502 42.059 -0.023 0.000 0.891 79 L HN 0.097 nan 8.230 nan 0.000 0.431 80 R N -0.816 119.659 120.500 -0.042 0.000 2.096 80 R HA -0.186 4.154 4.340 0.000 0.000 0.235 80 R C 2.177 178.478 176.300 0.002 0.000 1.127 80 R CA 1.356 57.441 56.100 -0.024 0.000 0.968 80 R CB -0.297 29.988 30.300 -0.025 0.000 0.861 80 R HN 0.360 nan 8.270 nan 0.000 0.440 81 E N 0.709 120.912 120.200 0.006 0.000 2.107 81 E HA -0.154 4.196 4.350 0.000 0.000 0.191 81 E C 1.909 178.649 176.600 0.233 0.000 0.982 81 E CA 1.027 57.490 56.400 0.104 0.000 0.809 81 E CB -0.466 29.264 29.700 0.050 0.000 0.756 81 E HN 0.284 nan 8.360 nan 0.000 0.459 82 C N 0.291 119.722 119.300 0.219 0.000 2.398 82 C HA -0.087 4.373 4.460 0.000 0.000 0.276 82 C C 2.771 177.685 174.990 -0.127 0.000 1.222 82 C CA 1.809 60.802 59.018 -0.041 0.000 1.746 82 C CB -1.392 26.111 27.740 -0.396 0.000 2.039 82 C HN 0.544 nan 8.230 nan 0.000 0.470 83 A N -0.351 122.422 122.820 -0.077 0.000 1.933 83 A HA -0.128 4.192 4.320 0.000 0.000 0.218 83 A C 2.457 180.048 177.584 0.012 0.000 1.175 83 A CA 2.347 54.353 52.037 -0.051 0.000 0.628 83 A CB -1.163 17.817 19.000 -0.034 0.000 0.814 83 A HN 0.781 nan 8.150 nan 0.000 0.444 84 S N -0.554 115.174 115.700 0.047 0.000 2.387 84 S HA -0.142 4.328 4.470 0.000 0.000 0.226 84 S C 2.115 176.775 174.600 0.101 0.000 1.026 84 S CA 1.226 59.468 58.200 0.070 0.000 0.972 84 S CB -0.312 62.932 63.200 0.073 0.000 0.814 84 S HN 0.596 nan 8.310 nan 0.000 0.477 85 R N 0.196 120.780 120.500 0.141 0.000 2.115 85 R HA 0.043 4.383 4.340 0.000 0.000 0.230 85 R C 2.256 178.662 176.300 0.177 0.000 1.111 85 R CA 1.336 57.547 56.100 0.185 0.000 0.976 85 R CB -0.531 29.936 30.300 0.280 0.000 0.870 85 R HN 0.313 nan 8.270 nan 0.000 0.445 86 V N 0.783 120.774 119.914 0.128 0.000 2.358 86 V HA -0.231 3.889 4.120 0.000 0.000 0.246 86 V C 2.344 178.562 176.094 0.207 0.000 1.047 86 V CA 1.994 64.383 62.300 0.149 0.000 1.035 86 V CB -0.583 31.256 31.823 0.028 0.000 0.658 86 V HN 0.421 nan 8.190 nan 0.000 0.452 87 A N -1.066 121.830 122.820 0.127 0.000 1.898 87 A HA -0.217 4.103 4.320 0.000 0.000 0.216 87 A C 2.140 179.771 177.584 0.079 0.000 1.181 87 A CA 1.406 53.501 52.037 0.098 0.000 0.620 87 A CB -0.442 18.594 19.000 0.060 0.000 0.819 87 A HN 0.482 nan 8.150 nan 0.000 0.442 88 Q N -0.565 119.288 119.800 0.087 0.000 2.291 88 Q HA 0.033 4.373 4.340 0.000 0.000 0.205 88 Q C 2.065 178.102 176.000 0.063 0.000 0.970 88 Q CA 1.212 57.053 55.803 0.065 0.000 0.876 88 Q CB -0.635 28.147 28.738 0.073 0.000 0.935 88 Q HN 0.654 nan 8.270 nan 0.000 0.455 89 A N -0.686 122.208 122.820 0.124 0.000 2.235 89 A HA 0.298 4.618 4.320 0.000 0.000 0.208 89 A C 1.420 178.952 177.584 -0.087 0.000 1.172 89 A CA 1.130 53.248 52.037 0.134 0.000 0.786 89 A CB -0.129 19.078 19.000 0.345 0.000 0.804 89 A HN 0.399 nan 8.150 nan 0.000 0.479 90 G N -2.564 106.158 108.800 -0.129 0.000 2.184 90 G HA2 -0.174 3.786 3.960 0.000 0.000 0.206 90 G HA3 -0.174 3.786 3.960 0.000 0.000 0.206 90 G C -0.123 174.515 174.900 -0.436 0.000 0.995 90 G CA -0.100 44.799 45.100 -0.335 0.000 0.651 90 G HN 0.318 nan 8.290 nan 0.000 0.511 91 F N 1.367 121.312 119.950 -0.009 0.000 2.450 91 F HA 0.776 5.304 4.527 0.001 0.000 0.332 91 F C 0.612 176.401 175.800 -0.018 0.000 1.093 91 F CA -0.399 57.590 58.000 -0.019 0.000 1.003 91 F CB 2.022 41.019 39.000 -0.006 0.000 1.151 91 F HN 0.279 nan 8.300 nan 0.000 0.474 92 A N 3.759 126.673 122.820 0.156 0.000 2.317 92 A HA 0.741 5.061 4.320 0.000 0.000 0.327 92 A C -0.499 177.144 177.584 0.099 0.000 1.178 92 A CA -0.678 51.413 52.037 0.089 0.000 0.817 92 A CB 0.334 19.358 19.000 0.039 0.000 1.189 92 A HN 0.738 nan 8.150 nan 0.000 0.489 93 I N 2.789 123.400 120.570 0.069 0.000 2.471 93 I HA 0.186 4.357 4.170 0.000 0.000 0.286 93 I C 1.230 177.386 176.117 0.065 0.000 1.079 93 I CA -0.440 60.893 61.300 0.055 0.000 1.398 93 I CB 0.770 38.784 38.000 0.022 0.000 1.403 93 I HN 0.721 nan 8.210 nan 0.000 0.530 94 R N 4.182 124.735 120.500 0.089 0.000 2.103 94 R HA 0.216 4.556 4.340 0.000 0.000 0.212 94 R C 0.228 176.567 176.300 0.064 0.000 1.107 94 R CA 0.641 56.803 56.100 0.103 0.000 1.025 94 R CB -0.308 30.103 30.300 0.186 0.000 0.929 94 R HN 0.866 nan 8.270 nan 0.000 0.456 95 N N -1.027 117.703 118.700 0.049 0.000 3.046 95 N HA 0.136 4.876 4.740 0.000 0.000 0.243 95 N C -1.521 173.997 175.510 0.014 0.000 1.452 95 N CA -0.508 52.557 53.050 0.025 0.000 0.882 95 N CB 1.906 40.404 38.487 0.019 0.000 1.425 95 N HN -0.222 nan 8.380 nan 0.000 0.517 96 V N 0.455 120.373 119.914 0.006 0.000 2.686 96 V HA 0.442 4.562 4.120 0.000 0.000 0.306 96 V C -1.086 175.008 176.094 0.001 0.000 1.065 96 V CA -0.503 61.798 62.300 0.001 0.000 0.894 96 V CB 1.527 33.347 31.823 -0.005 0.000 1.004 96 V HN 0.887 nan 8.190 nan 0.000 0.424 97 D N 2.394 122.796 120.400 0.002 0.000 2.527 97 D HA 0.860 5.500 4.640 0.000 0.000 0.233 97 D C -0.636 175.667 176.300 0.005 0.000 1.063 97 D CA -0.020 53.982 54.000 0.002 0.000 0.880 97 D CB 2.533 43.334 40.800 0.002 0.000 1.457 97 D HN 0.777 nan 8.370 nan 0.000 0.475 98 S N 0.098 115.801 115.700 0.005 0.000 2.588 98 S HA 0.770 5.240 4.470 0.000 0.000 0.269 98 S C -1.320 173.283 174.600 0.005 0.000 1.157 98 S CA -0.827 57.377 58.200 0.007 0.000 0.824 98 S CB 1.689 64.890 63.200 0.003 0.000 1.126 98 S HN 0.319 nan 8.310 nan 0.000 0.464 99 T N 1.426 115.984 114.554 0.007 0.000 2.921 99 T HA 0.550 4.901 4.350 0.000 0.000 0.297 99 T C -0.836 173.862 174.700 -0.003 0.000 1.013 99 T CA -0.440 61.661 62.100 0.003 0.000 0.990 99 T CB 0.765 69.639 68.868 0.010 0.000 1.023 99 T HN 0.637 nan 8.240 nan 0.000 0.447 100 I N 3.472 124.036 120.570 -0.011 0.000 2.359 100 I HA 0.485 4.655 4.170 0.000 0.000 0.294 100 I C -0.389 175.717 176.117 -0.019 0.000 0.987 100 I CA -0.824 60.464 61.300 -0.020 0.000 1.225 100 I CB 1.336 39.319 38.000 -0.029 0.000 1.366 100 I HN 0.481 nan 8.210 nan 0.000 0.466 101 I N 6.222 126.781 120.570 -0.018 0.000 2.354 101 I HA 0.653 4.824 4.170 0.000 0.000 0.286 101 I C -0.053 176.050 176.117 -0.023 0.000 1.007 101 I CA -0.210 61.080 61.300 -0.018 0.000 1.167 101 I CB 1.267 39.260 38.000 -0.011 0.000 1.320 101 I HN 0.642 nan 8.210 nan 0.000 0.458 102 A N 4.504 127.304 122.820 -0.033 0.000 2.488 102 A HA 0.473 4.793 4.320 0.000 0.000 0.298 102 A C 0.039 177.597 177.584 -0.044 0.000 1.044 102 A CA -0.489 51.523 52.037 -0.042 0.000 0.693 102 A CB 1.991 20.947 19.000 -0.073 0.000 1.272 102 A HN 0.581 nan 8.150 nan 0.000 0.402 103 Q N 0.898 120.679 119.800 -0.032 0.000 2.172 103 Q HA 0.406 4.746 4.340 0.000 0.000 0.200 103 Q C 0.435 176.415 176.000 -0.034 0.000 0.964 103 Q CA 1.999 57.790 55.803 -0.020 0.000 0.855 103 Q CB 0.163 28.903 28.738 0.004 0.000 0.918 103 Q HN 1.511 nan 8.270 nan 0.000 0.444 104 A N -0.442 122.329 122.820 -0.081 0.000 2.608 104 A HA 0.619 4.939 4.320 0.000 0.000 0.292 104 A C -2.784 174.505 177.584 -0.493 0.000 1.066 104 A CA -1.190 50.749 52.037 -0.164 0.000 0.676 104 A CB 0.826 19.820 19.000 -0.010 0.000 1.277 104 A HN 0.086 nan 8.150 nan 0.000 0.413 105 P HA 0.528 nan 4.420 nan 0.000 0.293 105 P C -0.121 177.090 177.300 -0.149 0.000 1.304 105 P CA -0.233 62.659 63.100 -0.347 0.000 0.767 105 P CB 0.389 31.881 31.700 -0.347 0.000 1.247 106 K N 0.766 121.136 120.400 -0.050 0.000 2.436 106 K HA 0.094 4.414 4.320 0.000 0.000 0.282 106 K C 0.986 177.607 176.600 0.035 0.000 1.044 106 K CA 0.327 56.604 56.287 -0.016 0.000 1.028 106 K CB -1.370 31.123 32.500 -0.012 0.000 0.919 106 K HN 0.449 nan 8.250 nan 0.000 0.474 107 L N 1.606 122.843 121.223 0.022 0.000 2.408 107 L HA 0.076 4.416 4.340 0.000 0.000 0.215 107 L C 3.004 179.893 176.870 0.031 0.000 1.081 107 L CA 0.881 55.770 54.840 0.082 0.000 0.840 107 L CB -0.116 41.956 42.059 0.021 0.000 1.002 107 L HN 0.827 nan 8.230 nan 0.000 0.468 108 A N 1.370 124.173 122.820 -0.029 0.000 1.958 108 A HA -0.152 4.168 4.320 0.000 0.000 0.221 108 A C -0.215 177.298 177.584 -0.117 0.000 1.178 108 A CA 1.763 53.767 52.037 -0.056 0.000 0.642 108 A CB -1.744 17.225 19.000 -0.051 0.000 0.816 108 A HN 0.292 nan 8.150 nan 0.000 0.453 109 P HA -0.072 nan 4.420 nan 0.000 0.230 109 P C 0.566 177.605 177.300 -0.436 0.000 1.158 109 P CA 1.007 63.883 63.100 -0.374 0.000 0.769 109 P CB -0.087 31.295 31.700 -0.530 0.000 0.807 110 H N -2.019 117.035 119.070 -0.026 0.000 2.652 110 H HA 0.224 4.780 4.556 0.000 0.000 0.274 110 H C 1.753 177.065 175.328 -0.026 0.000 1.021 110 H CA -0.162 55.870 56.048 -0.027 0.000 1.187 110 H CB 0.310 30.052 29.762 -0.034 0.000 1.505 110 H HN 0.080 nan 8.280 nan 0.000 0.530 111 I N 1.086 121.678 120.570 0.037 0.000 2.252 111 I HA -0.200 3.970 4.170 0.000 0.000 0.245 111 I C 1.746 177.871 176.117 0.012 0.000 1.102 111 I CA 1.035 62.347 61.300 0.020 0.000 1.385 111 I CB -0.463 37.536 38.000 -0.001 0.000 1.064 111 I HN 0.125 nan 8.210 nan 0.000 0.414 112 D N 1.171 121.573 120.400 0.003 0.000 2.123 112 D HA -0.135 4.505 4.640 0.000 0.000 0.196 112 D C 2.234 178.540 176.300 0.010 0.000 0.992 112 D CA 1.574 55.575 54.000 0.001 0.000 0.833 112 D CB 0.123 40.919 40.800 -0.006 0.000 0.954 112 D HN 0.310 nan 8.370 nan 0.000 0.455 113 A N 0.731 123.565 122.820 0.024 0.000 1.898 113 A HA -0.131 4.189 4.320 0.000 0.000 0.216 113 A C 2.288 179.881 177.584 0.015 0.000 1.181 113 A CA 1.148 53.200 52.037 0.025 0.000 0.620 113 A CB -0.466 18.562 19.000 0.048 0.000 0.819 113 A HN 0.138 nan 8.150 nan 0.000 0.442 114 M N -1.059 118.551 119.600 0.017 0.000 2.086 114 M HA -0.143 4.338 4.480 0.000 0.000 0.261 114 M C 2.367 178.666 176.300 -0.002 0.000 1.067 114 M CA 1.582 56.883 55.300 0.002 0.000 1.116 114 M CB -0.392 32.209 32.600 0.001 0.000 1.348 114 M HN 0.312 nan 8.290 nan 0.000 0.407 115 R N 0.444 120.944 120.500 0.000 0.000 2.091 115 R HA -0.113 4.228 4.340 0.000 0.000 0.238 115 R C 2.419 178.718 176.300 -0.003 0.000 1.136 115 R CA 1.599 57.697 56.100 -0.002 0.000 0.959 115 R CB -0.618 29.681 30.300 -0.001 0.000 0.856 115 R HN 0.409 nan 8.270 nan 0.000 0.437 116 A N 1.505 124.325 122.820 -0.001 0.000 1.902 116 A HA -0.183 4.137 4.320 0.000 0.000 0.217 116 A C 1.730 179.311 177.584 -0.004 0.000 1.181 116 A CA 1.531 53.567 52.037 -0.002 0.000 0.623 116 A CB -0.419 18.581 19.000 0.000 0.000 0.818 116 A HN 0.255 nan 8.150 nan 0.000 0.443 117 N N 0.204 118.901 118.700 -0.006 0.000 2.106 117 N HA -0.086 4.654 4.740 0.000 0.000 0.188 117 N C 1.637 177.140 175.510 -0.012 0.000 1.029 117 N CA 1.606 54.650 53.050 -0.010 0.000 0.848 117 N CB -0.483 37.996 38.487 -0.014 0.000 1.007 117 N HN 0.566 nan 8.380 nan 0.000 0.423 118 I N 1.028 121.591 120.570 -0.011 0.000 2.252 118 I HA -0.200 3.970 4.170 0.000 0.000 0.245 118 I C 2.292 178.403 176.117 -0.011 0.000 1.102 118 I CA 1.023 62.316 61.300 -0.013 0.000 1.385 118 I CB -0.291 37.701 38.000 -0.012 0.000 1.064 118 I HN 0.053 nan 8.210 nan 0.000 0.414 119 A N 0.725 123.541 122.820 -0.007 0.000 1.933 119 A HA -0.134 4.187 4.320 0.000 0.000 0.218 119 A C 2.547 180.128 177.584 -0.005 0.000 1.175 119 A CA 1.754 53.788 52.037 -0.005 0.000 0.628 119 A CB -0.826 18.173 19.000 -0.002 0.000 0.814 119 A HN 0.420 nan 8.150 nan 0.000 0.444 120 A N 0.268 123.084 122.820 -0.006 0.000 1.865 120 A HA -0.216 4.104 4.320 0.000 0.000 0.217 120 A C 1.793 179.372 177.584 -0.008 0.000 1.191 120 A CA 1.966 54.000 52.037 -0.006 0.000 0.623 120 A CB -0.664 18.332 19.000 -0.006 0.000 0.826 120 A HN 0.451 nan 8.150 nan 0.000 0.444 121 D N -0.092 120.301 120.400 -0.011 0.000 2.144 121 D HA -0.071 4.570 4.640 0.000 0.000 0.199 121 D C 1.670 177.961 176.300 -0.015 0.000 0.984 121 D CA 0.953 54.944 54.000 -0.015 0.000 0.834 121 D CB -0.247 40.541 40.800 -0.020 0.000 0.955 121 D HN 0.454 nan 8.370 nan 0.000 0.465 122 L N 0.140 121.354 121.223 -0.015 0.000 2.591 122 L HA 0.028 4.368 4.340 0.000 0.000 0.228 122 L C 0.132 176.999 176.870 -0.005 0.000 1.133 122 L CA -0.105 54.726 54.840 -0.015 0.000 0.880 122 L CB -0.139 41.909 42.059 -0.018 0.000 1.033 122 L HN -0.076 nan 8.230 nan 0.000 0.450 123 D N 1.312 121.711 120.400 -0.003 0.000 2.697 123 D HA -0.214 4.426 4.640 0.000 0.000 0.235 123 D C -0.545 175.758 176.300 0.005 0.000 1.167 123 D CA 0.742 54.743 54.000 0.002 0.000 0.656 123 D CB -0.882 39.920 40.800 0.004 0.000 1.025 123 D HN 0.172 nan 8.370 nan 0.000 0.419 124 L N 0.163 121.389 121.223 0.004 0.000 2.342 124 L HA 0.601 4.941 4.340 0.000 0.000 0.271 124 L C -1.717 175.157 176.870 0.007 0.000 1.008 124 L CA -2.125 52.719 54.840 0.007 0.000 0.818 124 L CB 1.728 43.791 42.059 0.007 0.000 1.296 124 L HN -0.089 nan 8.230 nan 0.000 0.427 125 P HA -0.042 nan 4.420 nan 0.000 0.265 125 P C 0.516 177.820 177.300 0.006 0.000 1.187 125 P CA -0.322 62.782 63.100 0.008 0.000 0.766 125 P CB 0.620 32.326 31.700 0.010 0.000 0.820 126 L N 3.138 124.363 121.223 0.004 0.000 2.081 126 L HA -0.201 4.140 4.340 0.000 0.000 0.212 126 L C 1.513 178.384 176.870 0.002 0.000 1.080 126 L CA 2.111 56.952 54.840 0.002 0.000 0.754 126 L CB -1.166 40.894 42.059 0.001 0.000 0.893 126 L HN 0.449 nan 8.230 nan 0.000 0.433 127 D N -1.458 118.944 120.400 0.003 0.000 2.371 127 D HA -0.153 4.487 4.640 0.000 0.000 0.234 127 D C 1.400 177.703 176.300 0.005 0.000 1.049 127 D CA 0.561 54.563 54.000 0.003 0.000 0.907 127 D CB -0.331 40.471 40.800 0.003 0.000 0.891 127 D HN 0.386 nan 8.370 nan 0.000 0.531 128 R N -0.254 120.250 120.500 0.007 0.000 2.546 128 R HA 0.315 4.655 4.340 0.000 0.000 0.320 128 R C -0.595 175.709 176.300 0.006 0.000 1.021 128 R CA -0.214 55.892 56.100 0.009 0.000 1.088 128 R CB 1.406 31.716 30.300 0.016 0.000 1.278 128 R HN 0.007 nan 8.270 nan 0.000 0.557 129 V N 0.951 120.866 119.914 0.003 0.000 2.531 129 V HA 0.319 4.440 4.120 0.000 0.000 0.301 129 V C -0.934 175.160 176.094 -0.001 0.000 1.034 129 V CA -1.049 61.251 62.300 0.000 0.000 0.865 129 V CB 2.009 33.831 31.823 -0.002 0.000 0.995 129 V HN 0.138 nan 8.190 nan 0.000 0.424 130 N N 2.670 121.369 118.700 -0.002 0.000 2.225 130 N HA 0.777 5.517 4.740 0.000 0.000 0.298 130 N C -1.625 173.883 175.510 -0.003 0.000 1.076 130 N CA -0.338 52.711 53.050 -0.002 0.000 0.792 130 N CB 2.352 40.837 38.487 -0.002 0.000 1.498 130 N HN 0.388 nan 8.380 nan 0.000 0.474 131 V N 2.524 122.436 119.914 -0.004 0.000 2.638 131 V HA 0.521 4.642 4.120 0.000 0.000 0.306 131 V C -0.552 175.539 176.094 -0.005 0.000 1.052 131 V CA -0.764 61.533 62.300 -0.004 0.000 0.885 131 V CB 1.743 33.563 31.823 -0.005 0.000 0.999 131 V HN 0.605 nan 8.190 nan 0.000 0.424 132 K N 2.608 123.005 120.400 -0.005 0.000 2.281 132 K HA 0.927 5.247 4.320 0.000 0.000 0.242 132 K C -0.701 175.894 176.600 -0.008 0.000 0.971 132 K CA -0.746 55.538 56.287 -0.006 0.000 0.834 132 K CB 2.704 35.202 32.500 -0.004 0.000 1.181 132 K HN 0.779 nan 8.250 nan 0.000 0.435 133 A N 2.092 124.905 122.820 -0.010 0.000 2.356 133 A HA 0.618 4.938 4.320 0.000 0.000 0.310 133 A C -1.143 176.432 177.584 -0.015 0.000 1.075 133 A CA -0.785 51.244 52.037 -0.014 0.000 0.746 133 A CB 0.998 19.989 19.000 -0.015 0.000 1.221 133 A HN 0.453 nan 8.150 nan 0.000 0.443 134 K N 1.261 121.652 120.400 -0.016 0.000 2.422 134 K HA 0.576 4.897 4.320 0.000 0.000 0.251 134 K C 0.055 176.642 176.600 -0.022 0.000 0.933 134 K CA -0.365 55.912 56.287 -0.016 0.000 0.798 134 K CB 2.007 34.500 32.500 -0.012 0.000 1.238 134 K HN 0.936 nan 8.250 nan 0.000 0.428 135 T N -1.622 112.920 114.554 -0.021 0.000 2.824 135 T HA 0.223 4.573 4.350 0.000 0.000 0.277 135 T C 0.637 175.320 174.700 -0.027 0.000 0.975 135 T CA -0.254 61.832 62.100 -0.024 0.000 0.966 135 T CB 0.690 69.546 68.868 -0.020 0.000 1.054 135 T HN 0.421 nan 8.240 nan 0.000 0.533 136 N N 0.083 118.763 118.700 -0.034 0.000 2.273 136 N HA 0.119 4.860 4.740 0.000 0.000 0.231 136 N C -0.332 175.155 175.510 -0.038 0.000 1.134 136 N CA -0.112 52.911 53.050 -0.046 0.000 0.856 136 N CB -0.360 38.080 38.487 -0.077 0.000 1.068 136 N HN 0.627 nan 8.380 nan 0.000 0.510 137 E N 0.766 120.950 120.200 -0.026 0.000 2.440 137 E HA -0.288 4.062 4.350 0.000 0.000 0.246 137 E C -0.381 176.208 176.600 -0.019 0.000 1.165 137 E CA 0.609 56.998 56.400 -0.019 0.000 0.726 137 E CB -1.260 28.430 29.700 -0.018 0.000 1.271 137 E HN 0.545 nan 8.360 nan 0.000 0.397 138 K N -1.920 118.469 120.400 -0.019 0.000 3.341 138 K HA -0.218 4.102 4.320 0.000 0.000 0.305 138 K C 0.204 176.792 176.600 -0.020 0.000 1.270 138 K CA 1.044 57.323 56.287 -0.013 0.000 0.897 138 K CB -1.137 31.361 32.500 -0.003 0.000 1.264 138 K HN 0.256 nan 8.250 nan 0.000 0.468 139 L N 0.834 122.034 121.223 -0.038 0.000 2.295 139 L HA 0.513 4.853 4.340 0.000 0.000 0.285 139 L C 1.130 177.947 176.870 -0.089 0.000 1.035 139 L CA 0.499 55.310 54.840 -0.049 0.000 0.806 139 L CB 1.582 43.611 42.059 -0.050 0.000 1.214 139 L HN 0.377 nan 8.230 nan 0.000 0.426 140 G N 1.879 110.635 108.800 -0.072 0.000 2.782 140 G HA2 -0.357 3.604 3.960 0.000 0.000 0.228 140 G HA3 -0.357 3.604 3.960 0.000 0.000 0.228 140 G C 0.088 174.929 174.900 -0.098 0.000 1.372 140 G CA 0.379 45.407 45.100 -0.119 0.000 0.862 140 G HN 0.850 nan 8.290 nan 0.000 0.547 141 Y N -1.253 119.064 120.300 0.028 0.000 2.207 141 Y HA 0.044 4.595 4.550 0.001 0.000 0.287 141 Y C 2.724 178.643 175.900 0.033 0.000 1.156 141 Y CA 1.892 60.010 58.100 0.031 0.000 1.182 141 Y CB -0.684 37.795 38.460 0.033 0.000 0.979 141 Y HN 0.412 nan 8.280 nan 0.000 0.521 142 L N 0.585 121.610 121.223 -0.330 0.000 2.046 142 L HA -0.092 4.249 4.340 0.000 0.000 0.208 142 L C 2.762 179.602 176.870 -0.051 0.000 1.077 142 L CA 1.403 56.167 54.840 -0.127 0.000 0.747 142 L CB -1.063 40.862 42.059 -0.223 0.000 0.896 142 L HN 0.523 nan 8.230 nan 0.000 0.432 143 G N -0.697 108.057 108.800 -0.078 0.000 2.572 143 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 143 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 143 G C 1.634 176.537 174.900 0.006 0.000 1.133 143 G CA -0.034 45.047 45.100 -0.033 0.000 0.791 143 G HN 0.279 nan 8.290 nan 0.000 0.538 144 R N -0.222 120.294 120.500 0.026 0.000 2.317 144 R HA 0.225 4.565 4.340 0.000 0.000 0.208 144 R C 1.501 177.845 176.300 0.074 0.000 0.914 144 R CA 0.396 56.527 56.100 0.051 0.000 1.060 144 R CB 0.298 30.635 30.300 0.062 0.000 1.015 144 R HN 0.293 nan 8.270 nan 0.000 0.498 145 G N 1.785 110.634 108.800 0.081 0.000 2.176 145 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 145 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 145 G C 0.325 175.301 174.900 0.128 0.000 1.024 145 G CA 0.332 45.497 45.100 0.108 0.000 0.755 145 G HN 0.452 nan 8.290 nan 0.000 0.507 146 E N -0.659 119.629 120.200 0.146 0.000 2.474 146 E HA 0.413 4.763 4.350 0.000 0.000 0.194 146 E C 1.385 178.082 176.600 0.161 0.000 1.041 146 E CA 0.520 57.009 56.400 0.148 0.000 0.874 146 E CB 0.556 30.352 29.700 0.160 0.000 0.914 146 E HN 0.823 nan 8.360 nan 0.000 0.498 147 G N 0.371 109.290 108.800 0.199 0.000 2.506 147 G HA2 0.543 4.504 3.960 0.000 0.000 0.292 147 G HA3 0.543 4.504 3.960 0.000 0.000 0.292 147 G C -1.667 173.325 174.900 0.152 0.000 1.425 147 G CA -0.851 44.358 45.100 0.182 0.000 0.788 147 G HN -0.009 nan 8.290 nan 0.000 0.490 148 I N 0.362 121.001 120.570 0.115 0.000 2.533 148 I HA 0.428 4.598 4.170 0.000 0.000 0.290 148 I C -0.425 175.718 176.117 0.045 0.000 1.056 148 I CA -0.650 60.686 61.300 0.060 0.000 1.057 148 I CB 2.495 40.504 38.000 0.015 0.000 1.240 148 I HN 0.627 nan 8.210 nan 0.000 0.423 149 E N 4.727 124.935 120.200 0.015 0.000 2.202 149 E HA 0.795 5.145 4.350 0.000 0.000 0.272 149 E C -1.384 175.176 176.600 -0.067 0.000 0.951 149 E CA -0.671 55.699 56.400 -0.051 0.000 0.813 149 E CB 2.076 31.776 29.700 0.001 0.000 1.151 149 E HN 0.714 nan 8.360 nan 0.000 0.398 150 A N 3.600 126.346 122.820 -0.123 0.000 2.374 150 A HA 0.501 4.821 4.320 0.000 0.000 0.317 150 A C -1.106 176.448 177.584 -0.049 0.000 1.094 150 A CA -0.651 51.345 52.037 -0.068 0.000 0.765 150 A CB 1.595 20.565 19.000 -0.049 0.000 1.268 150 A HN 0.683 nan 8.150 nan 0.000 0.438 151 Q N -0.154 119.656 119.800 0.016 0.000 2.365 151 Q HA 0.716 5.057 4.340 0.000 0.000 0.269 151 Q C -0.701 175.326 176.000 0.046 0.000 1.061 151 Q CA -0.723 55.120 55.803 0.066 0.000 0.816 151 Q CB 2.567 31.356 28.738 0.084 0.000 1.325 151 Q HN 1.033 nan 8.270 nan 0.000 0.446 152 A N 0.931 123.785 122.820 0.057 0.000 2.498 152 A HA 0.946 5.266 4.320 0.000 0.000 0.298 152 A C -1.668 175.938 177.584 0.036 0.000 1.075 152 A CA -0.502 51.557 52.037 0.037 0.000 0.714 152 A CB 1.836 20.854 19.000 0.031 0.000 1.299 152 A HN 0.689 nan 8.150 nan 0.000 0.407 153 A N 0.082 122.915 122.820 0.021 0.000 2.393 153 A HA 0.921 5.241 4.320 0.000 0.000 0.306 153 A C -0.372 177.216 177.584 0.006 0.000 1.050 153 A CA 0.062 52.108 52.037 0.015 0.000 0.724 153 A CB 1.417 20.424 19.000 0.013 0.000 1.248 153 A HN 2.488 nan 8.150 nan 0.000 0.424 154 A N 1.217 124.038 122.820 0.002 0.000 2.414 154 A HA 0.746 5.067 4.320 0.000 0.000 0.306 154 A C -1.446 176.142 177.584 0.007 0.000 1.054 154 A CA -0.431 51.604 52.037 -0.003 0.000 0.724 154 A CB 1.315 20.301 19.000 -0.024 0.000 1.267 154 A HN 1.648 nan 8.150 nan 0.000 0.418 155 L N 3.042 124.281 121.223 0.027 0.000 2.322 155 L HA 0.826 5.166 4.340 0.000 0.000 0.281 155 L C -0.326 176.604 176.870 0.101 0.000 1.014 155 L CA -0.339 54.543 54.840 0.069 0.000 0.815 155 L CB 1.866 43.970 42.059 0.075 0.000 1.247 155 L HN 1.036 nan 8.230 nan 0.000 0.421 156 V N 2.821 122.812 119.914 0.128 0.000 3.141 156 V HA 0.889 5.009 4.120 0.000 0.000 0.312 156 V C -1.445 174.773 176.094 0.207 0.000 1.157 156 V CA -0.820 61.562 62.300 0.137 0.000 1.041 156 V CB 1.853 33.695 31.823 0.032 0.000 1.071 156 V HN 0.681 nan 8.190 nan 0.000 0.441 157 V N 0.779 120.784 119.914 0.152 0.000 2.808 157 V HA 0.939 5.059 4.120 0.000 0.000 0.308 157 V C 0.280 176.396 176.094 0.037 0.000 1.099 157 V CA 0.349 62.610 62.300 -0.064 0.000 0.920 157 V CB 1.860 33.348 31.823 -0.557 0.000 1.014 157 V HN 1.682 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.470 120.500 -0.049 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 55.919 56.100 -0.302 0.000 0.921 158 R CB 0.000 30.003 30.300 -0.496 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535