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 1yli_1_A DATA FIRST_RESID 11 DATA SEQUENCE RQSKGVLLLR TLAMPSDTNA NGDIFGGWIM SQMDMGGAIL AKEIAHGRVV DATA SEQUENCE TVAVESMNFI KPISVGDVVC CYGQCLKVGR SSIKIKVEVW VKKVASEPIG DATA SEQUENCE ERYCVTDAVF TFVAVDNNGR SRTIPRENNQ ELEKALALIS EQ 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.385 176.300 0.141 0.000 0.893 11 R CA 0.000 56.199 56.100 0.166 0.000 0.921 11 R CB 0.000 30.453 30.300 0.255 0.000 0.687 12 Q N 1.160 120.970 119.800 0.016 0.000 2.348 12 Q HA 0.463 4.798 4.340 -0.009 0.000 0.271 12 Q C -0.517 175.291 176.000 -0.319 0.000 1.067 12 Q CA -0.966 54.705 55.803 -0.219 0.000 0.839 12 Q CB 2.383 31.015 28.738 -0.177 0.000 1.354 12 Q HN 0.621 nan 8.270 nan 0.000 0.447 13 S N 1.287 116.505 115.700 -0.804 0.000 2.568 13 S HA 0.156 4.621 4.470 -0.009 0.000 0.282 13 S C -0.343 173.988 174.600 -0.449 0.000 1.338 13 S CA -0.222 57.428 58.200 -0.917 0.000 1.045 13 S CB 0.533 62.690 63.200 -1.738 0.000 0.873 13 S HN 0.374 nan 8.310 nan 0.000 0.516 14 K N 0.448 120.705 120.400 -0.238 0.000 2.371 14 K HA 0.614 4.928 4.320 -0.009 0.000 0.251 14 K C 0.137 176.741 176.600 0.007 0.000 0.934 14 K CA -0.035 56.200 56.287 -0.087 0.000 0.798 14 K CB 1.640 34.141 32.500 0.002 0.000 1.204 14 K HN 1.017 nan 8.250 nan 0.000 0.427 15 G N 0.318 109.148 108.800 0.049 0.000 2.498 15 G HA2 -0.124 3.831 3.960 -0.009 0.000 0.651 15 G HA3 -0.124 3.831 3.960 -0.009 0.000 0.651 15 G C -0.971 174.043 174.900 0.190 0.000 1.284 15 G CA -0.552 44.626 45.100 0.129 0.000 0.950 15 G HN 0.695 nan 8.290 nan 0.000 0.511 16 V N -1.732 118.272 119.914 0.150 0.000 2.743 16 V HA 0.808 4.923 4.120 -0.009 0.000 0.301 16 V C 0.861 176.987 176.094 0.053 0.000 1.057 16 V CA -0.764 61.601 62.300 0.108 0.000 1.006 16 V CB 1.546 33.386 31.823 0.028 0.000 1.024 16 V HN 1.679 nan 8.190 nan 0.000 0.473 17 L N 3.284 124.458 121.223 -0.080 0.000 2.410 17 L HA 0.342 4.677 4.340 -0.009 0.000 0.273 17 L C 0.500 177.211 176.870 -0.266 0.000 1.144 17 L CA 0.650 55.229 54.840 -0.434 0.000 0.863 17 L CB 0.245 42.055 42.059 -0.416 0.000 1.140 17 L HN 0.796 nan 8.230 nan 0.000 0.463 18 L N 4.745 125.794 121.223 -0.289 0.000 2.349 18 L HA 0.291 4.625 4.340 -0.009 0.000 0.200 18 L C -0.051 176.714 176.870 -0.175 0.000 1.064 18 L CA 0.154 54.882 54.840 -0.187 0.000 0.821 18 L CB -0.061 41.903 42.059 -0.159 0.000 1.027 18 L HN 0.430 nan 8.230 nan 0.000 0.476 19 L N -0.214 120.890 121.223 -0.198 0.000 2.422 19 L HA 0.511 4.845 4.340 -0.009 0.000 0.264 19 L C -0.709 176.070 176.870 -0.152 0.000 0.984 19 L CA -0.448 54.301 54.840 -0.152 0.000 0.819 19 L CB 2.663 44.639 42.059 -0.138 0.000 1.330 19 L HN 0.005 nan 8.230 nan 0.000 0.410 20 R N 1.379 121.820 120.500 -0.099 0.000 2.435 20 R HA 0.646 4.981 4.340 -0.009 0.000 0.308 20 R C -1.580 174.716 176.300 -0.007 0.000 0.975 20 R CA -0.178 55.886 56.100 -0.060 0.000 0.867 20 R CB 1.704 31.966 30.300 -0.063 0.000 1.171 20 R HN 0.666 nan 8.270 nan 0.000 0.470 21 T N 4.647 119.224 114.554 0.038 0.000 2.881 21 T HA 0.299 4.644 4.350 -0.009 0.000 0.290 21 T C -0.957 173.828 174.700 0.141 0.000 1.000 21 T CA -0.714 61.447 62.100 0.101 0.000 0.978 21 T CB 1.421 70.383 68.868 0.157 0.000 0.997 21 T HN 0.217 nan 8.240 nan 0.000 0.443 22 L N 2.863 124.152 121.223 0.110 0.000 2.367 22 L HA 0.543 4.878 4.340 -0.009 0.000 0.275 22 L C 0.713 177.627 176.870 0.073 0.000 1.129 22 L CA -0.508 54.380 54.840 0.081 0.000 0.839 22 L CB 0.134 42.216 42.059 0.038 0.000 1.133 22 L HN 0.903 nan 8.230 nan 0.000 0.453 23 A N 6.620 129.447 122.820 0.012 0.000 2.444 23 A HA 0.474 4.789 4.320 -0.009 0.000 0.273 23 A C 0.118 177.571 177.584 -0.218 0.000 1.136 23 A CA -0.282 51.617 52.037 -0.230 0.000 0.799 23 A CB -0.206 18.664 19.000 -0.216 0.000 1.081 23 A HN 0.653 nan 8.150 nan 0.000 0.509 24 M N 3.221 122.646 119.600 -0.292 0.000 2.598 24 M HA 0.319 4.794 4.480 -0.009 0.000 0.317 24 M C -1.780 174.404 176.300 -0.193 0.000 1.201 24 M CA -2.355 52.840 55.300 -0.176 0.000 0.971 24 M CB 0.937 33.473 32.600 -0.107 0.000 1.657 24 M HN 0.240 nan 8.290 nan 0.000 0.470 25 P HA -0.101 nan 4.420 nan 0.000 0.216 25 P C 1.001 178.245 177.300 -0.093 0.000 1.150 25 P CA 1.475 64.519 63.100 -0.093 0.000 0.843 25 P CB 0.203 31.869 31.700 -0.056 0.000 0.787 26 S N -0.879 114.770 115.700 -0.085 0.000 2.555 26 S HA -0.083 4.381 4.470 -0.009 0.000 0.230 26 S C 1.152 175.702 174.600 -0.082 0.000 0.978 26 S CA 0.915 59.080 58.200 -0.057 0.000 0.934 26 S CB -0.709 62.476 63.200 -0.025 0.000 0.766 26 S HN 0.265 nan 8.310 nan 0.000 0.533 27 D N 1.677 121.941 120.400 -0.227 0.000 2.348 27 D HA 0.017 4.652 4.640 -0.009 0.000 0.211 27 D C 1.319 177.476 176.300 -0.237 0.000 0.998 27 D CA 0.432 54.160 54.000 -0.454 0.000 0.873 27 D CB -0.163 39.917 40.800 -1.200 0.000 0.925 27 D HN 0.498 nan 8.370 nan 0.000 0.524 28 T N 0.089 114.589 114.554 -0.090 0.000 2.788 28 T HA 0.223 4.568 4.350 -0.009 0.000 0.287 28 T C 0.650 175.453 174.700 0.173 0.000 1.007 28 T CA -0.923 61.224 62.100 0.078 0.000 1.005 28 T CB 1.204 70.070 68.868 -0.004 0.000 1.012 28 T HN -0.031 nan 8.240 nan 0.000 0.530 29 N N 0.571 119.335 118.700 0.106 0.000 2.322 29 N HA 0.337 5.072 4.740 -0.009 0.000 0.270 29 N C 1.410 176.860 175.510 -0.101 0.000 1.286 29 N CA -0.178 52.750 53.050 -0.203 0.000 0.948 29 N CB -0.357 37.902 38.487 -0.380 0.000 1.164 29 N HN 0.779 nan 8.380 nan 0.000 0.551 30 A N -0.985 121.759 122.820 -0.125 0.000 2.121 30 A HA -0.155 4.160 4.320 -0.009 0.000 0.218 30 A C 1.751 179.302 177.584 -0.054 0.000 1.154 30 A CA 1.452 53.443 52.037 -0.077 0.000 0.679 30 A CB -1.101 17.852 19.000 -0.078 0.000 0.795 30 A HN 0.794 nan 8.150 nan 0.000 0.458 31 N N -1.093 117.575 118.700 -0.054 0.000 2.412 31 N HA 0.180 4.915 4.740 -0.009 0.000 0.184 31 N C 0.998 176.495 175.510 -0.021 0.000 1.101 31 N CA 1.175 54.205 53.050 -0.033 0.000 0.881 31 N CB 0.061 38.530 38.487 -0.030 0.000 0.969 31 N HN 0.520 nan 8.380 nan 0.000 0.459 32 G N -0.234 108.555 108.800 -0.019 0.000 2.143 32 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.249 32 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.249 32 G C -0.850 174.049 174.900 -0.001 0.000 0.981 32 G CA 0.122 45.214 45.100 -0.014 0.000 0.665 32 G HN 0.380 nan 8.290 nan 0.000 0.528 33 D N 0.657 121.070 120.400 0.022 0.000 2.177 33 D HA 0.422 5.057 4.640 -0.009 0.000 0.247 33 D C 1.098 177.460 176.300 0.103 0.000 1.063 33 D CA -0.502 53.526 54.000 0.047 0.000 0.867 33 D CB 1.079 41.909 40.800 0.051 0.000 1.168 33 D HN 0.076 nan 8.370 nan 0.000 0.445 34 I N 3.299 123.895 120.570 0.043 0.000 2.587 34 I HA 0.002 4.167 4.170 -0.009 0.000 0.284 34 I C 0.336 176.513 176.117 0.100 0.000 1.134 34 I CA 0.115 61.422 61.300 0.011 0.000 1.410 34 I CB -1.025 36.938 38.000 -0.062 0.000 1.392 34 I HN 0.227 nan 8.210 nan 0.000 0.545 35 F N 3.203 123.160 119.950 0.011 0.000 2.541 35 F HA 0.736 5.246 4.527 -0.028 0.000 0.331 35 F C 1.271 177.022 175.800 -0.082 0.000 1.057 35 F CA -1.268 56.707 58.000 -0.041 0.000 0.975 35 F CB 0.322 39.304 39.000 -0.029 0.000 1.246 35 F HN 0.415 nan 8.300 nan 0.000 0.484 36 G N 0.475 109.148 108.800 -0.211 0.000 2.418 36 G HA2 -0.067 3.888 3.960 -0.009 0.000 0.217 36 G HA3 -0.067 3.888 3.960 -0.009 0.000 0.217 36 G C 1.498 176.212 174.900 -0.311 0.000 1.158 36 G CA 0.670 45.360 45.100 -0.683 0.000 0.771 36 G HN 1.077 nan 8.290 nan 0.000 0.545 37 G N 0.005 108.786 108.800 -0.032 0.000 2.505 37 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.220 37 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.220 37 G C 1.589 176.369 174.900 -0.199 0.000 1.145 37 G CA 1.085 46.218 45.100 0.056 0.000 0.761 37 G HN 0.493 nan 8.290 nan 0.000 0.571 38 W N 1.280 122.009 121.300 -0.952 0.000 2.358 38 W HA -0.004 4.668 4.660 0.020 0.000 0.303 38 W C 2.356 178.706 176.519 -0.282 0.000 1.208 38 W CA 1.373 58.335 57.345 -0.639 0.000 1.274 38 W CB -0.191 28.771 29.460 -0.829 0.000 1.138 38 W HN 0.219 nan 8.180 nan 0.000 0.515 39 I N 0.224 120.638 120.570 -0.260 0.000 2.202 39 I HA -0.372 3.792 4.170 -0.009 0.000 0.242 39 I C 2.494 178.539 176.117 -0.120 0.000 1.091 39 I CA 1.645 62.810 61.300 -0.225 0.000 1.368 39 I CB -0.669 37.380 38.000 0.081 0.000 1.058 39 I HN -0.033 nan 8.210 nan 0.000 0.410 40 M N -0.132 119.492 119.600 0.041 0.000 2.149 40 M HA -0.226 4.249 4.480 -0.009 0.000 0.261 40 M C 2.569 178.895 176.300 0.043 0.000 1.064 40 M CA 1.859 57.253 55.300 0.157 0.000 1.102 40 M CB -0.506 32.218 32.600 0.208 0.000 1.369 40 M HN 0.242 nan 8.290 nan 0.000 0.408 41 S N -0.214 115.430 115.700 -0.094 0.000 2.368 41 S HA -0.153 4.312 4.470 -0.009 0.000 0.224 41 S C 1.985 176.435 174.600 -0.250 0.000 1.029 41 S CA 1.083 59.204 58.200 -0.132 0.000 0.988 41 S CB -0.080 63.041 63.200 -0.131 0.000 0.838 41 S HN 0.417 nan 8.310 nan 0.000 0.462 42 Q N 0.569 120.090 119.800 -0.466 0.000 2.061 42 Q HA -0.113 4.222 4.340 -0.009 0.000 0.204 42 Q C 2.290 178.104 176.000 -0.310 0.000 0.984 42 Q CA 1.676 57.199 55.803 -0.466 0.000 0.846 42 Q CB -0.522 27.777 28.738 -0.732 0.000 0.902 42 Q HN 0.632 nan 8.270 nan 0.000 0.421 43 M N 0.187 119.635 119.600 -0.254 0.000 2.086 43 M HA -0.203 4.272 4.480 -0.009 0.000 0.261 43 M C 1.810 177.760 176.300 -0.583 0.000 1.067 43 M CA 1.760 56.891 55.300 -0.282 0.000 1.116 43 M CB -0.372 32.197 32.600 -0.052 0.000 1.348 43 M HN 0.090 nan 8.290 nan 0.000 0.407 44 D N 0.269 120.356 120.400 -0.523 0.000 2.097 44 D HA -0.203 4.432 4.640 -0.009 0.000 0.195 44 D C 1.975 178.158 176.300 -0.196 0.000 0.989 44 D CA 1.447 55.177 54.000 -0.450 0.000 0.827 44 D CB -0.013 40.780 40.800 -0.011 0.000 0.966 44 D HN 0.250 nan 8.370 nan 0.000 0.456 45 M N -0.605 118.893 119.600 -0.170 0.000 2.117 45 M HA -0.040 4.435 4.480 -0.009 0.000 0.262 45 M C 2.014 178.201 176.300 -0.187 0.000 1.065 45 M CA 2.194 57.408 55.300 -0.144 0.000 1.114 45 M CB -0.258 32.265 32.600 -0.127 0.000 1.361 45 M HN 0.115 nan 8.290 nan 0.000 0.408 46 G N -1.019 107.651 108.800 -0.217 0.000 2.394 46 G HA2 -0.079 3.876 3.960 -0.009 0.000 0.214 46 G HA3 -0.079 3.876 3.960 -0.009 0.000 0.214 46 G C 1.437 176.203 174.900 -0.225 0.000 1.176 46 G CA 0.644 45.622 45.100 -0.203 0.000 0.786 46 G HN 0.608 nan 8.290 nan 0.000 0.533 47 G N 1.228 109.874 108.800 -0.255 0.000 2.469 47 G HA2 -0.010 3.945 3.960 -0.009 0.000 0.219 47 G HA3 -0.010 3.945 3.960 -0.009 0.000 0.219 47 G C 2.000 176.583 174.900 -0.529 0.000 1.150 47 G CA 1.544 46.513 45.100 -0.219 0.000 0.763 47 G HN 0.667 nan 8.290 nan 0.000 0.561 48 A N 0.315 122.724 122.820 -0.685 0.000 2.067 48 A HA 0.143 4.457 4.320 -0.009 0.000 0.219 48 A C 2.332 179.618 177.584 -0.496 0.000 1.158 48 A CA 0.947 52.428 52.037 -0.928 0.000 0.661 48 A CB -0.263 18.428 19.000 -0.515 0.000 0.801 48 A HN 0.419 nan 8.150 nan 0.000 0.452 49 I N -1.034 119.342 120.570 -0.322 0.000 2.142 49 I HA -0.232 3.933 4.170 -0.009 0.000 0.240 49 I C 2.417 178.417 176.117 -0.195 0.000 1.078 49 I CA 1.269 62.443 61.300 -0.210 0.000 1.343 49 I CB -0.281 37.623 38.000 -0.160 0.000 1.046 49 I HN 0.408 nan 8.210 nan 0.000 0.405 50 L N 1.184 122.286 121.223 -0.201 0.000 2.017 50 L HA -0.124 4.210 4.340 -0.009 0.000 0.208 50 L C 2.578 179.353 176.870 -0.159 0.000 1.073 50 L CA 2.085 56.840 54.840 -0.141 0.000 0.745 50 L CB -0.805 41.197 42.059 -0.096 0.000 0.894 50 L HN 0.190 nan 8.230 nan 0.000 0.432 51 A N -0.349 122.293 122.820 -0.297 0.000 1.892 51 A HA -0.323 3.992 4.320 -0.009 0.000 0.218 51 A C 2.479 179.963 177.584 -0.166 0.000 1.188 51 A CA 2.286 54.156 52.037 -0.280 0.000 0.631 51 A CB -0.726 17.883 19.000 -0.653 0.000 0.822 51 A HN 0.546 nan 8.150 nan 0.000 0.447 52 K N -0.270 120.016 120.400 -0.190 0.000 2.057 52 K HA -0.180 4.135 4.320 -0.009 0.000 0.206 52 K C 1.912 178.494 176.600 -0.029 0.000 1.050 52 K CA 1.553 57.783 56.287 -0.096 0.000 0.935 52 K CB -0.216 32.217 32.500 -0.112 0.000 0.715 52 K HN 0.626 nan 8.250 nan 0.000 0.439 53 E N 0.448 120.622 120.200 -0.044 0.000 2.049 53 E HA -0.230 4.115 4.350 -0.009 0.000 0.198 53 E C 2.019 178.683 176.600 0.107 0.000 1.007 53 E CA 1.864 58.267 56.400 0.006 0.000 0.809 53 E CB -0.164 29.523 29.700 -0.022 0.000 0.749 53 E HN 0.392 nan 8.360 nan 0.000 0.450 54 I N 0.381 120.982 120.570 0.052 0.000 2.500 54 I HA -0.150 4.015 4.170 -0.009 0.000 0.252 54 I C 2.279 178.416 176.117 0.032 0.000 1.142 54 I CA 0.672 61.999 61.300 0.045 0.000 1.451 54 I CB -0.045 37.958 38.000 0.006 0.000 1.093 54 I HN 0.057 nan 8.210 nan 0.000 0.430 55 A N -1.191 121.659 122.820 0.051 0.000 2.123 55 A HA -0.054 4.261 4.320 -0.009 0.000 0.214 55 A C 0.862 178.516 177.584 0.116 0.000 1.152 55 A CA 0.289 52.347 52.037 0.035 0.000 0.728 55 A CB -0.635 18.381 19.000 0.027 0.000 0.814 55 A HN 0.604 nan 8.150 nan 0.000 0.464 56 H N -1.639 117.417 119.070 -0.023 0.000 2.770 56 H HA -0.166 4.385 4.556 -0.009 0.000 0.309 56 H C 0.724 176.041 175.328 -0.018 0.000 1.206 56 H CA 0.168 56.203 56.048 -0.021 0.000 1.147 56 H CB -1.488 28.266 29.762 -0.013 0.000 1.422 56 H HN 1.079 nan 8.280 nan 0.000 0.420 57 G N -0.505 108.338 108.800 0.070 0.000 2.345 57 G HA2 0.108 4.063 3.960 -0.009 0.000 0.285 57 G HA3 0.108 4.063 3.960 -0.009 0.000 0.285 57 G C -0.998 173.910 174.900 0.014 0.000 1.297 57 G CA -0.637 44.480 45.100 0.030 0.000 0.875 57 G HN 0.263 nan 8.290 nan 0.000 0.506 58 R N -0.323 120.184 120.500 0.012 0.000 2.523 58 R HA 0.325 4.660 4.340 -0.009 0.000 0.281 58 R C 0.305 176.620 176.300 0.024 0.000 0.969 58 R CA 0.818 56.926 56.100 0.012 0.000 1.093 58 R CB -0.049 30.262 30.300 0.018 0.000 0.917 58 R HN 1.227 nan 8.270 nan 0.000 0.408 59 V N 2.217 122.146 119.914 0.024 0.000 2.962 59 V HA 0.782 4.897 4.120 -0.009 0.000 0.313 59 V C -0.388 175.777 176.094 0.118 0.000 1.099 59 V CA -0.899 61.442 62.300 0.068 0.000 0.971 59 V CB 1.933 33.773 31.823 0.028 0.000 1.028 59 V HN 0.586 nan 8.190 nan 0.000 0.430 60 V N -0.716 119.307 119.914 0.181 0.000 3.102 60 V HA 0.781 4.895 4.120 -0.009 0.000 0.312 60 V C -0.058 176.198 176.094 0.270 0.000 1.135 60 V CA -0.471 61.947 62.300 0.197 0.000 1.022 60 V CB 1.751 33.641 31.823 0.112 0.000 1.056 60 V HN 0.982 nan 8.190 nan 0.000 0.436 61 T N 1.787 116.463 114.554 0.202 0.000 2.743 61 T HA 0.375 4.720 4.350 -0.009 0.000 0.293 61 T C 0.556 175.247 174.700 -0.015 0.000 0.945 61 T CA 0.327 62.436 62.100 0.015 0.000 1.030 61 T CB 1.488 70.373 68.868 0.029 0.000 0.912 61 T HN 0.848 nan 8.240 nan 0.000 0.483 62 V N 2.159 122.032 119.914 -0.068 0.000 3.125 62 V HA 0.614 4.729 4.120 -0.009 0.000 0.249 62 V C 0.502 176.548 176.094 -0.081 0.000 1.113 62 V CA 1.149 63.421 62.300 -0.048 0.000 1.106 62 V CB -0.161 31.646 31.823 -0.027 0.000 0.768 62 V HN 1.029 nan 8.190 nan 0.000 0.468 63 A N -1.013 121.721 122.820 -0.143 0.000 2.605 63 A HA 0.716 5.031 4.320 -0.009 0.000 0.294 63 A C -1.657 175.761 177.584 -0.277 0.000 1.062 63 A CA 0.032 51.970 52.037 -0.165 0.000 0.682 63 A CB 1.988 20.908 19.000 -0.132 0.000 1.278 63 A HN 0.600 nan 8.150 nan 0.000 0.410 64 V N 1.070 120.790 119.914 -0.324 0.000 2.888 64 V HA 0.529 4.644 4.120 -0.009 0.000 0.309 64 V C -0.347 175.522 176.094 -0.375 0.000 1.114 64 V CA -0.504 61.460 62.300 -0.560 0.000 0.940 64 V CB 1.880 33.197 31.823 -0.843 0.000 1.021 64 V HN 1.044 nan 8.190 nan 0.000 0.426 65 E N 2.411 122.392 120.200 -0.365 0.000 2.392 65 E HA 0.334 4.679 4.350 -0.009 0.000 0.256 65 E C 0.235 176.705 176.600 -0.217 0.000 1.145 65 E CA 0.028 56.289 56.400 -0.231 0.000 0.929 65 E CB 0.801 30.394 29.700 -0.179 0.000 0.998 65 E HN 0.922 nan 8.360 nan 0.000 0.442 66 S N 0.926 116.536 115.700 -0.151 0.000 2.569 66 S HA 0.178 4.643 4.470 -0.009 0.000 0.274 66 S C -0.009 174.492 174.600 -0.165 0.000 1.353 66 S CA -0.133 57.989 58.200 -0.131 0.000 1.023 66 S CB 0.621 63.766 63.200 -0.092 0.000 0.876 66 S HN 0.486 nan 8.310 nan 0.000 0.540 67 M N 1.727 121.217 119.600 -0.184 0.000 2.484 67 M HA 0.419 4.894 4.480 -0.009 0.000 0.289 67 M C -1.685 174.414 176.300 -0.334 0.000 1.206 67 M CA -0.470 54.650 55.300 -0.299 0.000 0.892 67 M CB 2.126 34.490 32.600 -0.392 0.000 1.712 67 M HN 0.780 nan 8.290 nan 0.000 0.462 68 N N 2.196 120.655 118.700 -0.402 0.000 2.258 68 N HA 0.491 5.226 4.740 -0.009 0.000 0.299 68 N C -1.952 173.294 175.510 -0.439 0.000 1.047 68 N CA -0.324 52.547 53.050 -0.298 0.000 0.814 68 N CB 1.886 40.290 38.487 -0.139 0.000 1.413 68 N HN 0.403 nan 8.380 nan 0.000 0.478 69 F N 2.471 122.425 119.950 0.006 0.000 2.334 69 F HA 0.349 4.873 4.527 -0.004 0.000 0.367 69 F C 1.895 177.702 175.800 0.011 0.000 1.115 69 F CA -0.768 57.241 58.000 0.015 0.000 1.116 69 F CB 0.605 39.626 39.000 0.036 0.000 1.230 69 F HN 0.467 nan 8.300 nan 0.000 0.484 70 I N -1.011 119.627 120.570 0.113 0.000 2.703 70 I HA 0.224 4.389 4.170 -0.009 0.000 0.259 70 I C 0.181 176.334 176.117 0.060 0.000 1.151 70 I CA 0.523 61.856 61.300 0.056 0.000 1.470 70 I CB -0.018 37.980 38.000 -0.003 0.000 1.112 70 I HN 0.268 nan 8.210 nan 0.000 0.437 71 K N 1.829 122.292 120.400 0.106 0.000 2.435 71 K HA 0.531 4.846 4.320 -0.009 0.000 0.251 71 K C -2.613 174.081 176.600 0.157 0.000 0.954 71 K CA -1.829 54.499 56.287 0.068 0.000 0.820 71 K CB 2.140 34.615 32.500 -0.041 0.000 1.292 71 K HN -0.096 nan 8.250 nan 0.000 0.436 72 P HA 0.331 nan 4.420 nan 0.000 0.276 72 P C -0.782 176.645 177.300 0.211 0.000 1.252 72 P CA -0.305 62.867 63.100 0.120 0.000 0.802 72 P CB 0.837 32.572 31.700 0.057 0.000 1.035 73 I N 0.264 120.942 120.570 0.180 0.000 2.509 73 I HA 0.266 4.431 4.170 -0.009 0.000 0.293 73 I C 0.177 176.359 176.117 0.109 0.000 1.020 73 I CA -0.568 60.848 61.300 0.195 0.000 1.088 73 I CB 2.073 40.188 38.000 0.193 0.000 1.267 73 I HN 0.199 nan 8.210 nan 0.000 0.430 74 S N 3.578 119.336 115.700 0.098 0.000 2.593 74 S HA 0.453 4.918 4.470 -0.009 0.000 0.297 74 S C -0.200 174.404 174.600 0.007 0.000 1.112 74 S CA -0.624 57.602 58.200 0.044 0.000 1.043 74 S CB 2.179 65.411 63.200 0.053 0.000 1.054 74 S HN 0.296 nan 8.310 nan 0.000 0.516 75 V N 2.515 122.411 119.914 -0.031 0.000 2.599 75 V HA 0.387 4.501 4.120 -0.009 0.000 0.300 75 V C 1.459 177.538 176.094 -0.026 0.000 1.034 75 V CA 1.737 63.999 62.300 -0.064 0.000 1.115 75 V CB 0.105 31.885 31.823 -0.071 0.000 0.934 75 V HN 1.287 nan 8.190 nan 0.000 0.485 76 G N 3.866 112.650 108.800 -0.026 0.000 2.284 76 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.216 76 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.216 76 G C -0.005 174.910 174.900 0.024 0.000 1.009 76 G CA -0.038 45.062 45.100 0.001 0.000 0.625 76 G HN 0.640 nan 8.290 nan 0.000 0.501 77 D N 0.730 121.152 120.400 0.037 0.000 2.362 77 D HA 0.464 5.098 4.640 -0.009 0.000 0.242 77 D C 0.707 177.048 176.300 0.068 0.000 1.132 77 D CA 0.038 54.077 54.000 0.064 0.000 0.907 77 D CB 1.712 42.568 40.800 0.093 0.000 1.195 77 D HN 0.220 nan 8.370 nan 0.000 0.429 78 V N 1.827 121.781 119.914 0.066 0.000 2.465 78 V HA 0.250 4.365 4.120 -0.009 0.000 0.279 78 V C 0.281 176.424 176.094 0.082 0.000 1.045 78 V CA -0.598 61.745 62.300 0.071 0.000 0.938 78 V CB 1.582 33.437 31.823 0.054 0.000 0.986 78 V HN 0.204 nan 8.190 nan 0.000 0.467 79 V N 4.073 124.054 119.914 0.113 0.000 2.409 79 V HA 0.377 4.492 4.120 -0.009 0.000 0.291 79 V C -0.224 175.906 176.094 0.061 0.000 1.020 79 V CA -0.430 61.939 62.300 0.114 0.000 0.848 79 V CB 1.555 33.505 31.823 0.211 0.000 0.990 79 V HN 0.984 nan 8.190 nan 0.000 0.430 80 C N 4.365 123.714 119.300 0.081 0.000 2.351 80 C HA 0.586 5.041 4.460 -0.009 0.000 0.326 80 C C 0.425 175.427 174.990 0.019 0.000 1.272 80 C CA -0.722 58.299 59.018 0.005 0.000 1.650 80 C CB 0.532 28.321 27.740 0.082 0.000 2.257 80 C HN 0.912 nan 8.230 nan 0.000 0.505 81 C N 3.283 122.502 119.300 -0.136 0.000 2.303 81 C HA 0.603 5.058 4.460 -0.009 0.000 0.326 81 C C -0.535 174.344 174.990 -0.185 0.000 1.285 81 C CA -0.543 58.435 59.018 -0.067 0.000 1.675 81 C CB -0.832 26.843 27.740 -0.110 0.000 2.289 81 C HN 0.815 nan 8.230 nan 0.000 0.512 82 Y N 0.911 121.253 120.300 0.071 0.000 2.409 82 Y HA 0.641 5.186 4.550 -0.008 0.000 0.339 82 Y C 0.728 176.657 175.900 0.048 0.000 1.033 82 Y CA -0.051 58.080 58.100 0.052 0.000 1.094 82 Y CB 1.795 40.301 38.460 0.078 0.000 1.210 82 Y HN 0.808 nan 8.280 nan 0.000 0.456 83 G N 1.873 110.776 108.800 0.171 0.000 2.590 83 G HA2 0.532 4.487 3.960 -0.009 0.000 0.310 83 G HA3 0.532 4.487 3.960 -0.009 0.000 0.310 83 G C -1.892 173.069 174.900 0.102 0.000 1.347 83 G CA -0.676 44.486 45.100 0.103 0.000 0.963 83 G HN 0.493 nan 8.290 nan 0.000 0.494 84 Q N 1.389 121.251 119.800 0.104 0.000 2.294 84 Q HA 0.358 4.693 4.340 -0.009 0.000 0.264 84 Q C -0.820 175.231 176.000 0.085 0.000 0.992 84 Q CA -0.693 55.161 55.803 0.085 0.000 0.747 84 Q CB 1.949 30.738 28.738 0.085 0.000 1.262 84 Q HN 0.670 nan 8.270 nan 0.000 0.452 85 C N 5.766 125.107 119.300 0.068 0.000 2.566 85 C HA 0.296 4.751 4.460 -0.009 0.000 0.393 85 C C 1.215 176.242 174.990 0.062 0.000 1.309 85 C CA -0.253 58.809 59.018 0.073 0.000 1.801 85 C CB -0.897 26.875 27.740 0.053 0.000 2.493 85 C HN 1.026 nan 8.230 nan 0.000 0.575 86 L N 3.653 124.918 121.223 0.069 0.000 2.470 86 L HA 0.315 4.650 4.340 -0.009 0.000 0.219 86 L C 0.798 177.693 176.870 0.041 0.000 1.071 86 L CA 0.428 55.299 54.840 0.051 0.000 0.850 86 L CB -0.358 41.731 42.059 0.050 0.000 1.040 86 L HN 0.685 nan 8.230 nan 0.000 0.475 87 K N 0.189 120.618 120.400 0.048 0.000 2.542 87 K HA 0.508 4.823 4.320 -0.009 0.000 0.259 87 K C -1.746 174.880 176.600 0.043 0.000 0.932 87 K CA -0.497 55.812 56.287 0.037 0.000 0.820 87 K CB 2.686 35.204 32.500 0.030 0.000 1.345 87 K HN -0.280 nan 8.250 nan 0.000 0.432 88 V N 3.363 123.295 119.914 0.030 0.000 2.409 88 V HA 0.574 4.689 4.120 -0.009 0.000 0.291 88 V C 0.614 176.719 176.094 0.019 0.000 1.020 88 V CA -0.261 62.056 62.300 0.028 0.000 0.848 88 V CB 1.108 32.940 31.823 0.016 0.000 0.990 88 V HN 0.972 nan 8.190 nan 0.000 0.430 89 G N 3.907 112.721 108.800 0.023 0.000 2.882 89 G HA2 0.331 4.286 3.960 -0.009 0.000 0.164 89 G HA3 0.331 4.286 3.960 -0.009 0.000 0.164 89 G C 0.712 175.619 174.900 0.011 0.000 1.429 89 G CA -0.303 44.806 45.100 0.016 0.000 1.059 89 G HN 0.479 nan 8.290 nan 0.000 0.581 90 R N -0.108 120.398 120.500 0.010 0.000 2.052 90 R HA 0.028 4.363 4.340 -0.009 0.000 0.226 90 R C 2.589 178.896 176.300 0.011 0.000 1.145 90 R CA 1.868 57.972 56.100 0.007 0.000 0.952 90 R CB -1.223 29.081 30.300 0.006 0.000 0.847 90 R HN 0.523 nan 8.270 nan 0.000 0.431 91 S N -0.470 115.242 115.700 0.020 0.000 2.549 91 S HA 0.105 4.570 4.470 -0.009 0.000 0.225 91 S C 0.736 175.364 174.600 0.047 0.000 1.039 91 S CA -0.281 57.937 58.200 0.029 0.000 0.942 91 S CB 0.132 63.349 63.200 0.028 0.000 0.881 91 S HN 0.222 nan 8.310 nan 0.000 0.503 92 S N 1.329 117.056 115.700 0.046 0.000 2.616 92 S HA 0.766 5.231 4.470 -0.009 0.000 0.277 92 S C -0.583 174.065 174.600 0.080 0.000 1.234 92 S CA -0.761 57.478 58.200 0.066 0.000 1.028 92 S CB 0.637 63.864 63.200 0.044 0.000 0.988 92 S HN 0.370 nan 8.310 nan 0.000 0.522 93 I N 1.288 121.936 120.570 0.130 0.000 2.512 93 I HA 0.357 4.522 4.170 -0.009 0.000 0.287 93 I C -0.444 175.791 176.117 0.196 0.000 1.069 93 I CA -0.589 60.801 61.300 0.150 0.000 1.056 93 I CB 2.154 40.260 38.000 0.177 0.000 1.229 93 I HN 0.567 nan 8.210 nan 0.000 0.429 94 K N 6.879 127.361 120.400 0.137 0.000 2.248 94 K HA 0.627 4.942 4.320 -0.009 0.000 0.281 94 K C -0.900 175.808 176.600 0.180 0.000 1.054 94 K CA -0.336 56.031 56.287 0.133 0.000 0.903 94 K CB 1.428 33.969 32.500 0.068 0.000 1.077 94 K HN 0.464 nan 8.250 nan 0.000 0.474 95 I N 3.086 123.818 120.570 0.270 0.000 2.406 95 I HA 0.183 4.348 4.170 -0.009 0.000 0.290 95 I C -0.113 176.160 176.117 0.259 0.000 0.999 95 I CA -0.749 60.711 61.300 0.266 0.000 1.124 95 I CB 1.671 39.867 38.000 0.328 0.000 1.289 95 I HN 0.382 nan 8.210 nan 0.000 0.441 96 K N 6.065 126.574 120.400 0.181 0.000 2.312 96 K HA 0.471 4.786 4.320 -0.009 0.000 0.287 96 K C -1.191 175.524 176.600 0.191 0.000 1.062 96 K CA -0.320 56.072 56.287 0.174 0.000 0.934 96 K CB 0.884 33.454 32.500 0.117 0.000 1.027 96 K HN 0.400 nan 8.250 nan 0.000 0.478 97 V N 4.824 124.877 119.914 0.232 0.000 2.417 97 V HA 0.245 4.360 4.120 -0.009 0.000 0.291 97 V C -0.392 175.812 176.094 0.184 0.000 1.024 97 V CA -0.767 61.647 62.300 0.190 0.000 0.861 97 V CB 1.457 33.358 31.823 0.130 0.000 0.985 97 V HN 0.824 nan 8.190 nan 0.000 0.436 98 E N 2.940 123.275 120.200 0.225 0.000 2.204 98 E HA 0.628 4.973 4.350 -0.009 0.000 0.276 98 E C -1.332 175.437 176.600 0.281 0.000 0.974 98 E CA -0.687 55.852 56.400 0.231 0.000 0.815 98 E CB 2.625 32.546 29.700 0.370 0.000 1.119 98 E HN 0.428 nan 8.360 nan 0.000 0.393 99 V N 3.005 122.973 119.914 0.089 0.000 2.409 99 V HA 0.334 4.449 4.120 -0.009 0.000 0.291 99 V C -1.110 174.948 176.094 -0.060 0.000 1.020 99 V CA -0.753 61.598 62.300 0.086 0.000 0.848 99 V CB 0.538 32.382 31.823 0.034 0.000 0.990 99 V HN 0.620 nan 8.190 nan 0.000 0.430 100 W N 2.963 124.303 121.300 0.067 0.000 2.761 100 W HA 0.765 5.419 4.660 -0.010 0.000 0.340 100 W C -0.695 175.752 176.519 -0.121 0.000 1.072 100 W CA -0.634 56.700 57.345 -0.017 0.000 1.215 100 W CB 2.151 31.657 29.460 0.076 0.000 1.420 100 W HN 0.285 nan 8.180 nan 0.000 0.519 101 V N 2.837 122.649 119.914 -0.170 0.000 2.555 101 V HA 0.410 4.525 4.120 -0.009 0.000 0.302 101 V C -0.453 175.516 176.094 -0.209 0.000 1.038 101 V CA -1.477 60.634 62.300 -0.314 0.000 0.887 101 V CB 1.700 33.115 31.823 -0.680 0.000 0.991 101 V HN 0.406 nan 8.190 nan 0.000 0.434 102 K N 4.169 124.551 120.400 -0.029 0.000 2.265 102 K HA 0.465 4.779 4.320 -0.009 0.000 0.267 102 K C -0.364 176.278 176.600 0.070 0.000 0.994 102 K CA -0.663 55.648 56.287 0.041 0.000 0.860 102 K CB 0.968 33.504 32.500 0.059 0.000 1.099 102 K HN 0.568 nan 8.250 nan 0.000 0.448 103 K N 2.919 123.397 120.400 0.130 0.000 2.322 103 K HA 0.106 4.421 4.320 -0.009 0.000 0.283 103 K C 0.178 176.840 176.600 0.103 0.000 1.042 103 K CA -0.339 56.044 56.287 0.160 0.000 0.958 103 K CB 1.500 34.127 32.500 0.212 0.000 0.984 103 K HN 0.393 nan 8.250 nan 0.000 0.473 104 V N 1.637 121.604 119.914 0.087 0.000 3.137 104 V HA -0.036 4.079 4.120 -0.009 0.000 0.236 104 V C 1.608 177.734 176.094 0.053 0.000 1.260 104 V CA 1.083 63.419 62.300 0.060 0.000 1.244 104 V CB 0.376 32.227 31.823 0.047 0.000 1.016 104 V HN 0.877 nan 8.190 nan 0.000 0.477 105 A N 0.991 123.844 122.820 0.056 0.000 1.902 105 A HA 0.015 4.330 4.320 -0.009 0.000 0.217 105 A C 1.406 179.013 177.584 0.039 0.000 1.181 105 A CA 1.838 53.899 52.037 0.041 0.000 0.623 105 A CB -0.272 18.751 19.000 0.039 0.000 0.818 105 A HN 0.688 nan 8.150 nan 0.000 0.443 106 S N -1.387 114.343 115.700 0.050 0.000 2.704 106 S HA 0.570 5.035 4.470 -0.009 0.000 0.296 106 S C -0.889 173.738 174.600 0.046 0.000 1.138 106 S CA -1.013 57.210 58.200 0.039 0.000 0.875 106 S CB 1.145 64.362 63.200 0.030 0.000 1.151 106 S HN 0.244 nan 8.310 nan 0.000 0.500 107 E N 1.777 121.997 120.200 0.034 0.000 2.404 107 E HA 0.308 4.653 4.350 -0.009 0.000 0.261 107 E C -2.422 174.199 176.600 0.034 0.000 1.074 107 E CA -1.599 54.822 56.400 0.035 0.000 0.917 107 E CB -0.099 29.616 29.700 0.024 0.000 0.965 107 E HN 0.420 nan 8.360 nan 0.000 0.433 108 P HA 0.276 nan 4.420 nan 0.000 0.287 108 P C -0.139 177.203 177.300 0.070 0.000 1.294 108 P CA -0.235 62.895 63.100 0.050 0.000 0.776 108 P CB 0.297 32.027 31.700 0.049 0.000 0.889 109 I N 2.578 123.184 120.570 0.059 0.000 2.598 109 I HA 0.208 4.373 4.170 -0.009 0.000 0.284 109 I C 1.642 177.799 176.117 0.066 0.000 1.140 109 I CA 1.275 62.613 61.300 0.063 0.000 1.420 109 I CB -0.275 37.752 38.000 0.047 0.000 1.387 109 I HN 0.764 nan 8.210 nan 0.000 0.553 110 G N 4.102 112.950 108.800 0.079 0.000 2.232 110 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.226 110 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.226 110 G C 0.273 175.230 174.900 0.095 0.000 0.996 110 G CA -0.030 45.114 45.100 0.073 0.000 0.626 110 G HN 0.655 nan 8.290 nan 0.000 0.509 111 E N 1.045 121.320 120.200 0.125 0.000 2.392 111 E HA 0.440 4.785 4.350 -0.009 0.000 0.264 111 E C 0.231 176.965 176.600 0.223 0.000 1.024 111 E CA -0.286 56.215 56.400 0.167 0.000 0.903 111 E CB 0.311 30.119 29.700 0.181 0.000 0.963 111 E HN 0.449 nan 8.360 nan 0.000 0.432 112 R N 3.312 123.952 120.500 0.234 0.000 2.445 112 R HA 0.363 4.698 4.340 -0.009 0.000 0.308 112 R C -1.208 175.349 176.300 0.428 0.000 0.961 112 R CA -0.652 55.602 56.100 0.255 0.000 0.862 112 R CB 1.150 31.562 30.300 0.188 0.000 1.144 112 R HN 0.491 nan 8.270 nan 0.000 0.447 113 Y N -1.619 118.875 120.300 0.325 0.000 2.588 113 Y HA 0.538 5.082 4.550 -0.010 0.000 0.343 113 Y C -0.875 174.898 175.900 -0.212 0.000 1.065 113 Y CA -1.598 56.583 58.100 0.136 0.000 1.038 113 Y CB 0.826 39.310 38.460 0.040 0.000 1.297 113 Y HN 0.530 nan 8.280 nan 0.000 0.467 114 C N 2.885 121.808 119.300 -0.628 0.000 2.347 114 C HA 0.565 5.020 4.460 -0.009 0.000 0.353 114 C C 1.173 175.949 174.990 -0.358 0.000 1.273 114 C CA -0.088 58.236 59.018 -1.157 0.000 1.861 114 C CB -0.102 26.766 27.740 -1.454 0.000 2.420 114 C HN 0.855 nan 8.230 nan 0.000 0.542 115 V N 4.370 124.124 119.914 -0.266 0.000 2.492 115 V HA 0.212 4.327 4.120 -0.009 0.000 0.241 115 V C 1.194 177.263 176.094 -0.043 0.000 1.041 115 V CA 1.582 63.885 62.300 0.005 0.000 1.057 115 V CB -0.044 31.841 31.823 0.103 0.000 0.711 115 V HN 0.958 nan 8.190 nan 0.000 0.468 116 T N -0.886 113.588 114.554 -0.134 0.000 2.700 116 T HA 0.492 4.837 4.350 -0.009 0.000 0.307 116 T C -2.415 172.199 174.700 -0.144 0.000 1.580 116 T CA -0.162 61.828 62.100 -0.184 0.000 0.992 116 T CB 1.931 70.602 68.868 -0.329 0.000 1.577 116 T HN 0.588 nan 8.240 nan 0.000 0.496 117 D N -0.140 120.183 120.400 -0.129 0.000 2.609 117 D HA 0.754 5.389 4.640 -0.009 0.000 0.239 117 D C -1.123 175.153 176.300 -0.041 0.000 1.229 117 D CA -0.628 53.352 54.000 -0.034 0.000 0.808 117 D CB 1.518 42.314 40.800 -0.006 0.000 1.448 117 D HN 0.845 nan 8.370 nan 0.000 0.433 118 A N 0.345 123.191 122.820 0.044 0.000 2.605 118 A HA 0.591 4.906 4.320 -0.009 0.000 0.294 118 A C -1.530 176.095 177.584 0.069 0.000 1.062 118 A CA -0.908 51.112 52.037 -0.028 0.000 0.682 118 A CB 1.534 20.434 19.000 -0.167 0.000 1.278 118 A HN 0.612 nan 8.150 nan 0.000 0.410 119 V N 1.553 121.444 119.914 -0.038 0.000 2.461 119 V HA 0.448 4.563 4.120 -0.009 0.000 0.275 119 V C -0.751 175.254 176.094 -0.148 0.000 1.047 119 V CA 0.137 62.446 62.300 0.015 0.000 0.955 119 V CB 0.218 32.033 31.823 -0.012 0.000 0.988 119 V HN 0.605 nan 8.190 nan 0.000 0.471 120 F N 2.109 122.002 119.950 -0.094 0.000 2.421 120 F HA 0.520 5.042 4.527 -0.009 0.000 0.337 120 F C 0.795 176.375 175.800 -0.367 0.000 1.105 120 F CA -0.369 57.453 58.000 -0.296 0.000 1.049 120 F CB 1.909 40.680 39.000 -0.382 0.000 1.139 120 F HN 0.347 nan 8.300 nan 0.000 0.479 121 T N 4.380 118.748 114.554 -0.311 0.000 2.758 121 T HA 0.517 4.862 4.350 -0.009 0.000 0.285 121 T C -0.711 173.750 174.700 -0.398 0.000 0.981 121 T CA -0.369 61.593 62.100 -0.229 0.000 0.965 121 T CB 0.155 68.952 68.868 -0.118 0.000 0.927 121 T HN 0.133 nan 8.240 nan 0.000 0.448 122 F N 1.543 121.542 119.950 0.082 0.000 2.440 122 F HA 0.698 5.218 4.527 -0.011 0.000 0.328 122 F C 0.130 175.953 175.800 0.039 0.000 1.070 122 F CA -1.108 56.929 58.000 0.062 0.000 1.011 122 F CB 1.324 40.353 39.000 0.049 0.000 1.226 122 F HN 0.158 nan 8.300 nan 0.000 0.491 123 V N 1.629 121.673 119.914 0.218 0.000 2.531 123 V HA 0.636 4.750 4.120 -0.009 0.000 0.301 123 V C -0.293 175.870 176.094 0.116 0.000 1.034 123 V CA -1.297 61.079 62.300 0.127 0.000 0.865 123 V CB 1.507 33.377 31.823 0.077 0.000 0.995 123 V HN 0.931 nan 8.190 nan 0.000 0.424 124 A N 4.785 127.656 122.820 0.085 0.000 2.492 124 A HA 0.624 4.939 4.320 -0.009 0.000 0.254 124 A C -0.056 177.558 177.584 0.050 0.000 1.091 124 A CA -0.030 52.043 52.037 0.060 0.000 0.768 124 A CB 0.193 19.219 19.000 0.043 0.000 1.028 124 A HN 1.473 nan 8.150 nan 0.000 0.498 125 V N 0.982 120.923 119.914 0.046 0.000 2.914 125 V HA 0.733 4.847 4.120 -0.009 0.000 0.314 125 V C -0.343 175.769 176.094 0.030 0.000 1.084 125 V CA -0.852 61.471 62.300 0.037 0.000 0.963 125 V CB 1.801 33.648 31.823 0.041 0.000 1.025 125 V HN 0.924 nan 8.190 nan 0.000 0.432 126 D N 1.812 122.227 120.400 0.025 0.000 2.440 126 D HA 0.143 4.777 4.640 -0.009 0.000 0.269 126 D C 0.945 177.257 176.300 0.020 0.000 1.249 126 D CA -0.160 53.853 54.000 0.021 0.000 1.055 126 D CB 0.213 41.023 40.800 0.018 0.000 1.104 126 D HN 0.553 nan 8.370 nan 0.000 0.561 127 N N -0.803 117.906 118.700 0.016 0.000 2.272 127 N HA -0.186 4.549 4.740 -0.009 0.000 0.185 127 N C 0.324 175.843 175.510 0.015 0.000 1.014 127 N CA 1.289 54.347 53.050 0.014 0.000 0.870 127 N CB -0.376 38.118 38.487 0.012 0.000 0.975 127 N HN 0.488 nan 8.380 nan 0.000 0.433 128 N N -1.265 117.444 118.700 0.015 0.000 2.235 128 N HA 0.236 4.971 4.740 -0.009 0.000 0.209 128 N C 0.551 176.071 175.510 0.017 0.000 1.122 128 N CA 0.389 53.448 53.050 0.015 0.000 0.845 128 N CB 0.601 39.095 38.487 0.013 0.000 1.004 128 N HN 0.267 nan 8.380 nan 0.000 0.499 129 G N 1.031 109.843 108.800 0.020 0.000 2.159 129 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.256 129 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.256 129 G C 0.091 175.005 174.900 0.024 0.000 0.977 129 G CA -0.246 44.869 45.100 0.024 0.000 0.652 129 G HN 0.271 nan 8.290 nan 0.000 0.531 130 R N 0.895 121.408 120.500 0.021 0.000 2.457 130 R HA 0.540 4.875 4.340 -0.009 0.000 0.284 130 R C 1.102 177.415 176.300 0.023 0.000 1.024 130 R CA 0.215 56.327 56.100 0.020 0.000 1.025 130 R CB 1.012 31.322 30.300 0.016 0.000 1.063 130 R HN 0.516 nan 8.270 nan 0.000 0.493 131 S N 2.641 118.354 115.700 0.022 0.000 2.558 131 S HA 0.090 4.555 4.470 -0.009 0.000 0.288 131 S C 0.114 174.727 174.600 0.021 0.000 1.318 131 S CA -0.470 57.745 58.200 0.025 0.000 1.056 131 S CB 0.625 63.839 63.200 0.023 0.000 0.853 131 S HN 0.733 nan 8.310 nan 0.000 0.505 132 R N 0.539 121.053 120.500 0.023 0.000 2.837 132 R HA 0.558 4.893 4.340 -0.009 0.000 0.271 132 R C -1.260 175.049 176.300 0.015 0.000 0.993 132 R CA -0.925 55.185 56.100 0.018 0.000 0.931 132 R CB 0.655 30.967 30.300 0.019 0.000 1.206 132 R HN 0.509 nan 8.270 nan 0.000 0.474 133 T N 2.745 117.304 114.554 0.009 0.000 2.834 133 T HA 0.218 4.563 4.350 -0.009 0.000 0.298 133 T C 0.715 175.412 174.700 -0.005 0.000 0.966 133 T CA -0.278 61.823 62.100 0.002 0.000 1.141 133 T CB 0.149 69.016 68.868 -0.002 0.000 0.905 133 T HN 0.337 nan 8.240 nan 0.000 0.535 134 I N 6.738 127.300 120.570 -0.012 0.000 2.668 134 I HA 0.089 4.254 4.170 -0.009 0.000 0.285 134 I C -1.439 174.640 176.117 -0.064 0.000 1.168 134 I CA -1.638 59.640 61.300 -0.037 0.000 1.424 134 I CB 0.250 38.226 38.000 -0.039 0.000 1.377 134 I HN 0.393 nan 8.210 nan 0.000 0.560 135 P HA 0.065 nan 4.420 nan 0.000 0.268 135 P C -0.245 176.970 177.300 -0.141 0.000 1.204 135 P CA -0.074 62.965 63.100 -0.102 0.000 0.768 135 P CB 0.717 32.358 31.700 -0.098 0.000 0.842 136 R N 1.006 121.455 120.500 -0.085 0.000 2.335 136 R HA 0.094 4.429 4.340 -0.009 0.000 0.210 136 R C 0.899 177.165 176.300 -0.057 0.000 0.892 136 R CA 0.062 56.118 56.100 -0.074 0.000 1.048 136 R CB 0.622 30.895 30.300 -0.045 0.000 1.067 136 R HN 0.597 nan 8.270 nan 0.000 0.524 137 E N 2.069 122.242 120.200 -0.044 0.000 2.227 137 E HA 0.053 4.398 4.350 -0.009 0.000 0.282 137 E C -0.651 175.945 176.600 -0.006 0.000 1.015 137 E CA -0.480 55.909 56.400 -0.019 0.000 0.823 137 E CB 0.535 30.231 29.700 -0.008 0.000 1.081 137 E HN -0.036 nan 8.360 nan 0.000 0.396 138 N N 3.222 121.927 118.700 0.008 0.000 2.714 138 N HA -0.215 4.520 4.740 -0.009 0.000 0.253 138 N C -1.408 174.146 175.510 0.073 0.000 1.024 138 N CA 0.789 53.860 53.050 0.036 0.000 0.726 138 N CB -1.258 37.255 38.487 0.043 0.000 0.908 138 N HN 0.568 nan 8.380 nan 0.000 0.542 139 N N 1.129 119.840 118.700 0.020 0.000 2.762 139 N HA 0.105 4.840 4.740 -0.009 0.000 0.252 139 N C 1.134 176.659 175.510 0.025 0.000 1.269 139 N CA -0.343 52.703 53.050 -0.007 0.000 0.799 139 N CB 0.585 38.922 38.487 -0.250 0.000 1.173 139 N HN 0.398 nan 8.380 nan 0.000 0.516 140 Q N 0.352 120.197 119.800 0.074 0.000 2.369 140 Q HA -0.021 4.314 4.340 -0.009 0.000 0.206 140 Q C 0.075 176.102 176.000 0.045 0.000 0.963 140 Q CA 1.062 56.892 55.803 0.045 0.000 0.894 140 Q CB 0.223 28.983 28.738 0.037 0.000 0.965 140 Q HN 0.240 nan 8.270 nan 0.000 0.475 141 E N 1.387 121.634 120.200 0.079 0.000 2.072 141 E HA -0.123 4.221 4.350 -0.009 0.000 0.190 141 E C 1.749 178.363 176.600 0.024 0.000 0.982 141 E CA 0.874 57.310 56.400 0.060 0.000 0.803 141 E CB -0.228 29.535 29.700 0.103 0.000 0.755 141 E HN 0.278 nan 8.360 nan 0.000 0.453 142 L N 1.359 122.581 121.223 -0.002 0.000 2.017 142 L HA -0.183 4.151 4.340 -0.009 0.000 0.208 142 L C 1.833 178.697 176.870 -0.011 0.000 1.073 142 L CA 1.902 56.727 54.840 -0.025 0.000 0.745 142 L CB -0.313 41.703 42.059 -0.071 0.000 0.894 142 L HN 0.084 nan 8.230 nan 0.000 0.432 143 E N -0.515 119.681 120.200 -0.007 0.000 2.058 143 E HA -0.284 4.061 4.350 -0.009 0.000 0.194 143 E C 2.187 178.789 176.600 0.004 0.000 0.997 143 E CA 1.445 57.843 56.400 -0.002 0.000 0.801 143 E CB -0.194 29.506 29.700 0.001 0.000 0.746 143 E HN 0.435 nan 8.360 nan 0.000 0.450 144 K N 0.593 120.998 120.400 0.008 0.000 2.032 144 K HA -0.197 4.118 4.320 -0.009 0.000 0.209 144 K C 2.129 178.735 176.600 0.009 0.000 1.048 144 K CA 1.268 57.560 56.287 0.009 0.000 0.927 144 K CB -0.126 32.380 32.500 0.011 0.000 0.712 144 K HN 0.078 nan 8.250 nan 0.000 0.441 145 A N 1.522 124.348 122.820 0.010 0.000 1.858 145 A HA -0.143 4.172 4.320 -0.009 0.000 0.216 145 A C 2.187 179.779 177.584 0.012 0.000 1.190 145 A CA 1.435 53.480 52.037 0.013 0.000 0.617 145 A CB -0.728 18.280 19.000 0.014 0.000 0.827 145 A HN 0.327 nan 8.150 nan 0.000 0.443 146 L N -0.774 120.454 121.223 0.007 0.000 2.079 146 L HA -0.229 4.106 4.340 -0.009 0.000 0.210 146 L C 3.035 179.909 176.870 0.007 0.000 1.081 146 L CA 1.102 55.945 54.840 0.006 0.000 0.752 146 L CB -0.596 41.464 42.059 0.001 0.000 0.896 146 L HN 0.465 nan 8.230 nan 0.000 0.433 147 A N 0.031 122.855 122.820 0.006 0.000 1.897 147 A HA -0.099 4.216 4.320 -0.009 0.000 0.215 147 A C 2.261 179.849 177.584 0.007 0.000 1.181 147 A CA 1.094 53.134 52.037 0.005 0.000 0.620 147 A CB -0.538 18.465 19.000 0.005 0.000 0.821 147 A HN 0.332 nan 8.150 nan 0.000 0.443 148 L N -0.593 120.636 121.223 0.010 0.000 2.046 148 L HA -0.172 4.163 4.340 -0.009 0.000 0.208 148 L C 2.425 179.303 176.870 0.013 0.000 1.077 148 L CA 1.211 56.058 54.840 0.012 0.000 0.747 148 L CB -0.485 41.583 42.059 0.015 0.000 0.896 148 L HN 0.369 nan 8.230 nan 0.000 0.432 149 I N -1.108 119.470 120.570 0.015 0.000 2.286 149 I HA -0.274 3.891 4.170 -0.009 0.000 0.248 149 I C 2.472 178.596 176.117 0.011 0.000 1.115 149 I CA 1.006 62.315 61.300 0.015 0.000 1.392 149 I CB -0.237 37.773 38.000 0.016 0.000 1.065 149 I HN 0.089 nan 8.210 nan 0.000 0.418 150 S N -0.229 115.476 115.700 0.009 0.000 2.653 150 S HA -0.098 4.367 4.470 -0.009 0.000 0.233 150 S C 1.377 175.980 174.600 0.006 0.000 0.970 150 S CA 0.998 59.201 58.200 0.006 0.000 0.947 150 S CB -0.311 62.892 63.200 0.005 0.000 0.771 150 S HN 0.476 nan 8.310 nan 0.000 0.538 151 E N -0.823 119.381 120.200 0.007 0.000 2.756 151 E HA 0.402 4.747 4.350 -0.009 0.000 0.192 151 E C 0.836 177.440 176.600 0.007 0.000 1.022 151 E CA 0.463 56.866 56.400 0.006 0.000 1.224 151 E CB 0.118 29.821 29.700 0.005 0.000 1.252 151 E HN 0.290 nan 8.360 nan 0.000 0.494 152 Q N 0.000 119.806 119.800 0.009 0.000 2.315 152 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 152 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 152 Q CB 0.000 nan 28.738 nan 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481