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 3e6m_1_C DATA FIRST_RESID 8 DATA SEQUENCE PKPSFPYGSP GELNSFLPYL LTRITHIWSS ELNQALASEK LPTPKLRLLS DATA SEQUENCE SLSAYGELTV GQLATLGVXE QSTTSRTVDQ LVDEGLAARS ISDXXXRKRT DATA SEQUENCE VVLTRKGKKK LAEISPLIND FHAELVGNVD PDKLQTCIEV LGEILKGKT 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.310 177.300 0.017 0.000 1.155 8 P CA 0.000 63.106 63.100 0.010 0.000 0.800 8 P CB 0.000 31.701 31.700 0.002 0.000 0.726 9 K N 2.250 122.666 120.400 0.027 0.000 2.527 9 K HA 0.170 4.490 4.320 -0.000 0.000 0.278 9 K C -1.848 174.785 176.600 0.054 0.000 0.981 9 K CA -0.701 55.613 56.287 0.045 0.000 1.009 9 K CB -0.260 32.273 32.500 0.055 0.000 0.895 9 K HN 0.233 nan 8.250 nan 0.000 0.493 10 P HA -0.031 nan 4.420 nan 0.000 0.265 10 P C -0.492 176.895 177.300 0.145 0.000 1.193 10 P CA 0.003 63.176 63.100 0.123 0.000 0.765 10 P CB 0.569 32.403 31.700 0.223 0.000 0.823 11 S N 2.140 117.786 115.700 -0.089 0.000 2.632 11 S HA 0.542 5.012 4.470 -0.000 0.000 0.289 11 S C -0.583 173.492 174.600 -0.875 0.000 1.115 11 S CA -0.959 57.089 58.200 -0.254 0.000 0.889 11 S CB 1.144 64.272 63.200 -0.120 0.000 1.116 11 S HN 0.308 nan 8.310 nan 0.000 0.486 12 F N 3.120 122.467 119.950 -1.006 0.000 2.538 12 F HA 0.448 4.975 4.527 -0.000 0.000 0.371 12 F C -1.956 173.518 175.800 -0.543 0.000 1.087 12 F CA -1.035 56.344 58.000 -1.035 0.000 1.250 12 F CB 0.315 38.948 39.000 -0.611 0.000 1.110 12 F HN 0.468 nan 8.300 nan 0.000 0.570 13 P HA 0.206 nan 4.420 nan 0.000 0.281 13 P C -1.718 174.977 177.300 -1.007 0.000 1.249 13 P CA -0.214 62.007 63.100 -1.466 0.000 0.810 13 P CB 0.485 31.613 31.700 -0.954 0.000 1.008 14 Y N -0.806 119.171 120.300 -0.539 0.000 2.320 14 Y HA 0.487 5.037 4.550 -0.000 0.000 0.324 14 Y C 1.782 177.539 175.900 -0.239 0.000 1.190 14 Y CA 0.154 58.066 58.100 -0.314 0.000 1.215 14 Y CB 0.980 39.275 38.460 -0.275 0.000 1.221 14 Y HN 0.538 nan 8.280 nan 0.000 0.486 15 G N -0.015 108.773 108.800 -0.020 0.000 3.324 15 G HA2 0.294 4.254 3.960 -0.000 0.000 0.251 15 G HA3 0.294 4.254 3.960 -0.000 0.000 0.251 15 G C -0.263 174.617 174.900 -0.034 0.000 1.072 15 G CA 0.312 45.379 45.100 -0.054 0.000 0.787 15 G HN 0.574 nan 8.290 nan 0.000 0.537 16 S N -1.212 114.475 115.700 -0.021 0.000 2.607 16 S HA 0.615 5.085 4.470 -0.000 0.000 0.273 16 S C -2.552 172.015 174.600 -0.055 0.000 1.148 16 S CA -0.954 57.226 58.200 -0.032 0.000 0.833 16 S CB 1.986 65.173 63.200 -0.022 0.000 1.130 16 S HN -0.157 nan 8.310 nan 0.000 0.470 17 P HA 0.136 nan 4.420 nan 0.000 0.220 17 P C 1.471 178.717 177.300 -0.090 0.000 1.148 17 P CA 1.416 64.468 63.100 -0.081 0.000 0.803 17 P CB -0.318 31.357 31.700 -0.041 0.000 0.782 18 G N -0.527 108.239 108.800 -0.057 0.000 2.511 18 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 18 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 18 G C 1.461 176.321 174.900 -0.066 0.000 1.133 18 G CA 0.230 45.303 45.100 -0.044 0.000 0.792 18 G HN 0.252 nan 8.290 nan 0.000 0.539 19 E N -0.505 119.644 120.200 -0.085 0.000 2.033 19 E HA -0.003 4.347 4.350 -0.000 0.000 0.189 19 E C 2.307 178.705 176.600 -0.337 0.000 0.979 19 E CA 0.277 56.596 56.400 -0.135 0.000 0.802 19 E CB -0.124 29.571 29.700 -0.009 0.000 0.763 19 E HN 0.248 nan 8.360 nan 0.000 0.449 20 L N 1.733 122.754 121.223 -0.336 0.000 2.079 20 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 20 L C 1.421 178.072 176.870 -0.365 0.000 1.081 20 L CA 1.553 56.124 54.840 -0.447 0.000 0.752 20 L CB -0.485 41.267 42.059 -0.511 0.000 0.896 20 L HN 0.048 nan 8.230 nan 0.000 0.433 21 N N -1.348 117.214 118.700 -0.231 0.000 2.627 21 N HA -0.082 4.658 4.740 -0.000 0.000 0.196 21 N C 1.386 176.921 175.510 0.042 0.000 1.268 21 N CA 0.833 53.882 53.050 -0.002 0.000 0.904 21 N CB 0.088 38.586 38.487 0.018 0.000 1.016 21 N HN 0.307 nan 8.380 nan 0.000 0.448 22 S N -1.264 114.425 115.700 -0.017 0.000 2.679 22 S HA 0.191 4.661 4.470 -0.000 0.000 0.258 22 S C -0.357 174.271 174.600 0.046 0.000 1.068 22 S CA -0.619 57.582 58.200 0.002 0.000 1.115 22 S CB 0.092 63.269 63.200 -0.038 0.000 1.078 22 S HN 0.206 nan 8.310 nan 0.000 0.603 23 F N 3.060 122.902 119.950 -0.180 0.000 2.438 23 F HA 0.387 4.914 4.527 -0.000 0.000 0.360 23 F C 0.809 176.631 175.800 0.037 0.000 1.118 23 F CA -1.217 56.698 58.000 -0.142 0.000 1.164 23 F CB 0.401 39.206 39.000 -0.325 0.000 1.131 23 F HN 0.050 nan 8.300 nan 0.000 0.527 24 L N 8.700 129.780 121.223 -0.238 0.000 1.997 24 L HA -0.152 4.188 4.340 -0.000 0.000 0.216 24 L C -0.806 175.849 176.870 -0.358 0.000 1.074 24 L CA 2.206 56.900 54.840 -0.243 0.000 0.763 24 L CB -1.349 40.609 42.059 -0.168 0.000 0.890 24 L HN 0.495 nan 8.230 nan 0.000 0.434 25 P HA -0.256 nan 4.420 nan 0.000 0.217 25 P C 1.200 178.374 177.300 -0.210 0.000 1.148 25 P CA 1.678 64.487 63.100 -0.484 0.000 0.834 25 P CB -0.204 31.062 31.700 -0.724 0.000 0.783 26 Y N -0.411 119.737 120.300 -0.252 0.000 2.286 26 Y HA -0.043 4.507 4.550 -0.000 0.000 0.293 26 Y C 1.986 177.873 175.900 -0.023 0.000 1.124 26 Y CA 1.134 59.228 58.100 -0.010 0.000 1.178 26 Y CB -0.838 37.709 38.460 0.146 0.000 1.010 26 Y HN -0.216 nan 8.280 nan 0.000 0.536 27 L N -0.161 120.998 121.223 -0.107 0.000 2.005 27 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 27 L C 2.463 179.232 176.870 -0.168 0.000 1.072 27 L CA 1.319 56.062 54.840 -0.161 0.000 0.744 27 L CB -0.757 41.291 42.059 -0.018 0.000 0.895 27 L HN 0.285 nan 8.230 nan 0.000 0.433 28 L N -0.680 120.466 121.223 -0.128 0.000 2.021 28 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 28 L C 2.622 179.439 176.870 -0.088 0.000 1.074 28 L CA 1.829 56.610 54.840 -0.099 0.000 0.760 28 L CB -1.236 40.766 42.059 -0.097 0.000 0.889 28 L HN 0.333 nan 8.230 nan 0.000 0.433 29 T N -0.822 113.661 114.554 -0.118 0.000 2.643 29 T HA -0.136 4.214 4.350 -0.000 0.000 0.264 29 T C 2.057 176.714 174.700 -0.072 0.000 1.045 29 T CA 1.034 63.083 62.100 -0.085 0.000 1.155 29 T CB -0.156 68.657 68.868 -0.092 0.000 0.863 29 T HN 0.227 nan 8.240 nan 0.000 0.420 30 R N 0.958 121.343 120.500 -0.193 0.000 2.083 30 R HA 0.048 4.388 4.340 -0.000 0.000 0.237 30 R C 2.483 178.782 176.300 -0.002 0.000 1.137 30 R CA 1.114 57.138 56.100 -0.127 0.000 0.951 30 R CB -1.048 29.084 30.300 -0.280 0.000 0.851 30 R HN 0.470 nan 8.270 nan 0.000 0.434 31 I N 0.400 120.952 120.570 -0.029 0.000 2.315 31 I HA -0.201 3.968 4.170 -0.000 0.000 0.248 31 I C 1.960 178.137 176.117 0.100 0.000 1.117 31 I CA 1.335 62.657 61.300 0.037 0.000 1.404 31 I CB -0.577 37.428 38.000 0.007 0.000 1.071 31 I HN 0.126 nan 8.210 nan 0.000 0.419 32 T N -0.989 113.611 114.554 0.077 0.000 2.770 32 T HA -0.202 4.148 4.350 -0.000 0.000 0.263 32 T C 1.893 176.699 174.700 0.177 0.000 1.039 32 T CA 1.421 63.593 62.100 0.120 0.000 1.142 32 T CB -0.381 68.524 68.868 0.061 0.000 0.868 32 T HN 0.379 nan 8.240 nan 0.000 0.435 33 H N 0.967 120.069 119.070 0.053 0.000 2.352 33 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 33 H C 2.012 177.383 175.328 0.071 0.000 1.097 33 H CA 1.466 57.543 56.048 0.049 0.000 1.311 33 H CB -0.491 29.280 29.762 0.015 0.000 1.377 33 H HN 0.303 nan 8.280 nan 0.000 0.504 34 I N -0.440 120.194 120.570 0.107 0.000 2.226 34 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 34 I C 2.468 178.649 176.117 0.106 0.000 1.100 34 I CA 1.153 62.497 61.300 0.073 0.000 1.374 34 I CB -0.355 37.714 38.000 0.115 0.000 1.057 34 I HN 0.533 nan 8.210 nan 0.000 0.413 35 W N 1.787 123.086 121.300 -0.003 0.000 2.378 35 W HA -0.237 4.423 4.660 -0.000 0.000 0.313 35 W C 2.812 179.316 176.519 -0.025 0.000 1.197 35 W CA 1.949 59.305 57.345 0.018 0.000 1.304 35 W CB -0.472 28.999 29.460 0.019 0.000 1.148 35 W HN 0.257 nan 8.180 nan 0.000 0.494 36 S N 0.188 115.950 115.700 0.104 0.000 2.419 36 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 36 S C 1.934 176.429 174.600 -0.175 0.000 1.016 36 S CA 1.671 59.843 58.200 -0.047 0.000 0.974 36 S CB -0.587 62.645 63.200 0.054 0.000 0.786 36 S HN 0.178 nan 8.310 nan 0.000 0.492 37 S N 1.776 117.351 115.700 -0.208 0.000 2.338 37 S HA -0.025 4.444 4.470 -0.000 0.000 0.218 37 S C 1.907 176.408 174.600 -0.164 0.000 1.032 37 S CA 1.296 59.358 58.200 -0.230 0.000 0.999 37 S CB -0.441 62.562 63.200 -0.328 0.000 0.905 37 S HN 0.703 nan 8.310 nan 0.000 0.439 38 E N 0.352 120.474 120.200 -0.131 0.000 2.204 38 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 38 E C 1.909 178.444 176.600 -0.108 0.000 0.990 38 E CA 0.701 57.075 56.400 -0.043 0.000 0.821 38 E CB -0.090 29.643 29.700 0.055 0.000 0.750 38 E HN 0.266 nan 8.360 nan 0.000 0.477 39 L N 0.689 121.678 121.223 -0.391 0.000 2.202 39 L HA -0.000 4.340 4.340 -0.000 0.000 0.205 39 L C 1.465 178.091 176.870 -0.406 0.000 1.083 39 L CA 1.304 55.743 54.840 -0.668 0.000 0.790 39 L CB -0.033 41.415 42.059 -1.017 0.000 0.942 39 L HN -0.007 nan 8.230 nan 0.000 0.452 40 N N -0.675 117.862 118.700 -0.272 0.000 2.289 40 N HA -0.242 4.497 4.740 -0.000 0.000 0.184 40 N C 1.440 176.866 175.510 -0.139 0.000 1.016 40 N CA 1.240 54.184 53.050 -0.176 0.000 0.872 40 N CB -0.005 38.408 38.487 -0.125 0.000 0.973 40 N HN 0.617 nan 8.380 nan 0.000 0.433 41 Q N -0.062 119.660 119.800 -0.129 0.000 2.396 41 Q HA 0.240 4.580 4.340 -0.000 0.000 0.209 41 Q C 1.607 177.567 176.000 -0.067 0.000 0.906 41 Q CA 0.361 56.116 55.803 -0.080 0.000 0.927 41 Q CB 0.284 28.990 28.738 -0.054 0.000 1.069 41 Q HN 0.160 nan 8.270 nan 0.000 0.523 42 A N 1.035 123.795 122.820 -0.099 0.000 2.123 42 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 42 A C 1.905 179.419 177.584 -0.117 0.000 1.152 42 A CA 0.342 52.339 52.037 -0.067 0.000 0.728 42 A CB -0.194 18.791 19.000 -0.025 0.000 0.814 42 A HN 0.380 nan 8.150 nan 0.000 0.464 43 L N -1.370 119.757 121.223 -0.160 0.000 2.307 43 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 43 L C 2.919 179.741 176.870 -0.080 0.000 1.099 43 L CA 0.688 55.452 54.840 -0.126 0.000 0.816 43 L CB -0.564 41.407 42.059 -0.146 0.000 0.952 43 L HN 0.383 nan 8.230 nan 0.000 0.455 44 A N 0.413 123.188 122.820 -0.074 0.000 1.927 44 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 44 A C 2.569 180.131 177.584 -0.037 0.000 1.185 44 A CA 2.386 54.393 52.037 -0.050 0.000 0.639 44 A CB -0.770 18.203 19.000 -0.044 0.000 0.820 44 A HN 0.430 nan 8.150 nan 0.000 0.451 45 S N 0.226 115.905 115.700 -0.035 0.000 2.365 45 S HA -0.230 4.240 4.470 -0.000 0.000 0.221 45 S C 1.658 176.243 174.600 -0.025 0.000 1.037 45 S CA 1.761 59.946 58.200 -0.024 0.000 1.060 45 S CB -0.557 62.633 63.200 -0.017 0.000 0.974 45 S HN 0.695 nan 8.310 nan 0.000 0.427 46 E N 0.818 120.999 120.200 -0.033 0.000 2.502 46 E HA 0.097 4.446 4.350 -0.000 0.000 0.194 46 E C 0.056 176.638 176.600 -0.030 0.000 1.062 46 E CA -0.095 56.288 56.400 -0.029 0.000 0.867 46 E CB -0.172 29.507 29.700 -0.034 0.000 0.888 46 E HN 0.489 nan 8.360 nan 0.000 0.510 47 K N 1.076 121.456 120.400 -0.033 0.000 3.415 47 K HA -0.192 4.128 4.320 -0.000 0.000 0.271 47 K C -0.540 176.042 176.600 -0.030 0.000 0.876 47 K CA 0.137 56.406 56.287 -0.031 0.000 0.670 47 K CB -0.914 31.573 32.500 -0.022 0.000 1.510 47 K HN 0.107 nan 8.250 nan 0.000 0.455 48 L N 0.805 122.005 121.223 -0.038 0.000 2.504 48 L HA 0.325 4.665 4.340 -0.000 0.000 0.249 48 L C -2.391 174.453 176.870 -0.044 0.000 1.120 48 L CA -2.051 52.768 54.840 -0.036 0.000 0.997 48 L CB 0.747 42.785 42.059 -0.035 0.000 1.349 48 L HN -0.110 nan 8.230 nan 0.000 0.439 49 P HA -0.011 nan 4.420 nan 0.000 0.268 49 P C 0.971 178.246 177.300 -0.042 0.000 1.189 49 P CA 0.360 63.435 63.100 -0.042 0.000 0.771 49 P CB 0.549 32.232 31.700 -0.029 0.000 0.822 50 T N 3.392 117.916 114.554 -0.050 0.000 2.737 50 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 50 T C -0.766 173.925 174.700 -0.016 0.000 1.040 50 T CA 2.147 64.224 62.100 -0.038 0.000 1.142 50 T CB -1.519 67.326 68.868 -0.039 0.000 0.861 50 T HN 0.569 nan 8.240 nan 0.000 0.456 51 P HA -0.155 nan 4.420 nan 0.000 0.214 51 P C 1.246 178.541 177.300 -0.008 0.000 1.169 51 P CA 1.653 64.749 63.100 -0.008 0.000 0.908 51 P CB -0.092 31.602 31.700 -0.010 0.000 0.791 52 K N -0.824 119.569 120.400 -0.012 0.000 2.209 52 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 52 K C 2.272 178.867 176.600 -0.008 0.000 1.048 52 K CA 0.828 57.109 56.287 -0.010 0.000 0.940 52 K CB -0.676 31.816 32.500 -0.013 0.000 0.729 52 K HN 0.090 nan 8.250 nan 0.000 0.451 53 L N 1.379 122.594 121.223 -0.012 0.000 2.027 53 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 53 L C 2.204 179.078 176.870 0.008 0.000 1.074 53 L CA 1.510 56.345 54.840 -0.008 0.000 0.745 53 L CB -0.169 41.878 42.059 -0.021 0.000 0.898 53 L HN -0.012 nan 8.230 nan 0.000 0.433 54 R N -0.661 119.846 120.500 0.011 0.000 2.073 54 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 54 R C 2.228 178.537 176.300 0.015 0.000 1.134 54 R CA 1.584 57.696 56.100 0.019 0.000 0.952 54 R CB -0.863 29.448 30.300 0.018 0.000 0.850 54 R HN 0.311 nan 8.270 nan 0.000 0.433 55 L N 0.893 122.120 121.223 0.007 0.000 2.083 55 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 55 L C 2.328 179.207 176.870 0.014 0.000 1.083 55 L CA 1.480 56.323 54.840 0.006 0.000 0.752 55 L CB -0.495 41.564 42.059 -0.000 0.000 0.899 55 L HN 0.142 nan 8.230 nan 0.000 0.433 56 L N -1.418 119.813 121.223 0.013 0.000 2.072 56 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 56 L C 2.620 179.507 176.870 0.027 0.000 1.079 56 L CA 1.303 56.153 54.840 0.017 0.000 0.752 56 L CB -0.783 41.282 42.059 0.009 0.000 0.906 56 L HN 0.381 nan 8.230 nan 0.000 0.436 57 S N -0.859 114.858 115.700 0.029 0.000 2.383 57 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 57 S C 2.078 176.717 174.600 0.064 0.000 1.030 57 S CA 1.543 59.766 58.200 0.038 0.000 1.002 57 S CB -0.578 62.644 63.200 0.036 0.000 0.829 57 S HN 0.339 nan 8.310 nan 0.000 0.467 58 S N 2.498 118.242 115.700 0.073 0.000 2.356 58 S HA 0.101 4.570 4.470 -0.000 0.000 0.223 58 S C 1.847 176.546 174.600 0.165 0.000 1.032 58 S CA 1.372 59.647 58.200 0.125 0.000 1.005 58 S CB -0.594 62.635 63.200 0.047 0.000 0.867 58 S HN 0.434 nan 8.310 nan 0.000 0.449 59 L N 1.187 122.464 121.223 0.091 0.000 2.141 59 L HA -0.047 4.292 4.340 -0.000 0.000 0.209 59 L C 2.678 179.594 176.870 0.076 0.000 1.094 59 L CA 0.993 55.883 54.840 0.085 0.000 0.763 59 L CB -0.573 41.513 42.059 0.045 0.000 0.908 59 L HN 0.308 nan 8.230 nan 0.000 0.437 60 S N -0.164 115.570 115.700 0.056 0.000 2.370 60 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 60 S C 2.082 176.689 174.600 0.013 0.000 1.033 60 S CA 1.484 59.702 58.200 0.030 0.000 1.011 60 S CB -0.060 63.153 63.200 0.021 0.000 0.852 60 S HN 0.455 nan 8.310 nan 0.000 0.457 61 A N -0.700 122.135 122.820 0.025 0.000 1.898 61 A HA 0.184 4.504 4.320 -0.000 0.000 0.214 61 A C 1.701 179.170 177.584 -0.192 0.000 1.183 61 A CA 1.012 52.993 52.037 -0.093 0.000 0.622 61 A CB -0.641 18.294 19.000 -0.108 0.000 0.824 61 A HN 0.679 nan 8.150 nan 0.000 0.444 62 Y N -1.367 118.928 120.300 -0.010 0.000 2.458 62 Y HA 0.354 4.904 4.550 0.000 0.000 0.254 62 Y C 2.037 177.933 175.900 -0.007 0.000 1.120 62 Y CA 0.285 58.379 58.100 -0.009 0.000 1.282 62 Y CB 0.439 38.893 38.460 -0.010 0.000 1.109 62 Y HN 0.487 nan 8.280 nan 0.000 0.526 63 G N 0.717 109.586 108.800 0.115 0.000 5.353 63 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.283 63 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.283 63 G C 0.206 175.142 174.900 0.060 0.000 1.457 63 G CA 0.272 45.410 45.100 0.065 0.000 0.951 63 G HN 0.308 nan 8.290 nan 0.000 0.731 64 E N 0.616 120.854 120.200 0.064 0.000 2.244 64 E HA 0.654 5.004 4.350 -0.000 0.000 0.260 64 E C -0.681 175.940 176.600 0.035 0.000 0.884 64 E CA -0.603 55.821 56.400 0.040 0.000 0.777 64 E CB 0.874 30.591 29.700 0.028 0.000 1.197 64 E HN 0.476 nan 8.360 nan 0.000 0.416 65 L N 2.468 123.701 121.223 0.017 0.000 2.341 65 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 65 L C 0.561 177.420 176.870 -0.018 0.000 1.009 65 L CA -1.018 53.815 54.840 -0.012 0.000 0.819 65 L CB 2.088 44.124 42.059 -0.038 0.000 1.323 65 L HN 0.601 nan 8.230 nan 0.000 0.425 66 T N -2.010 112.527 114.554 -0.029 0.000 2.816 66 T HA 0.268 4.618 4.350 -0.000 0.000 0.282 66 T C 1.132 175.814 174.700 -0.029 0.000 0.993 66 T CA -0.727 61.359 62.100 -0.024 0.000 0.994 66 T CB 1.337 70.190 68.868 -0.025 0.000 1.025 66 T HN 0.249 nan 8.240 nan 0.000 0.529 67 V N 1.771 121.671 119.914 -0.023 0.000 2.427 67 V HA 0.027 4.146 4.120 -0.000 0.000 0.248 67 V C 2.949 179.026 176.094 -0.029 0.000 1.051 67 V CA 2.116 64.402 62.300 -0.023 0.000 1.048 67 V CB -1.706 30.108 31.823 -0.016 0.000 0.666 67 V HN 1.098 nan 8.190 nan 0.000 0.456 68 G N -0.480 108.302 108.800 -0.030 0.000 2.459 68 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 68 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 68 G C 1.502 176.372 174.900 -0.049 0.000 1.183 68 G CA 0.970 46.049 45.100 -0.034 0.000 0.776 68 G HN 0.559 nan 8.290 nan 0.000 0.552 69 Q N -0.175 119.589 119.800 -0.061 0.000 2.050 69 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 69 Q C 2.715 178.649 176.000 -0.110 0.000 0.980 69 Q CA 0.909 56.654 55.803 -0.096 0.000 0.840 69 Q CB -0.321 28.351 28.738 -0.109 0.000 0.898 69 Q HN 0.419 nan 8.270 nan 0.000 0.424 70 L N 0.413 121.587 121.223 -0.083 0.000 2.043 70 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 70 L C 2.499 179.335 176.870 -0.058 0.000 1.075 70 L CA 1.124 55.922 54.840 -0.070 0.000 0.752 70 L CB -0.585 41.450 42.059 -0.040 0.000 0.891 70 L HN 0.252 nan 8.230 nan 0.000 0.432 71 A N -1.085 121.706 122.820 -0.047 0.000 2.019 71 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 71 A C 2.288 179.846 177.584 -0.043 0.000 1.164 71 A CA 2.125 54.140 52.037 -0.037 0.000 0.644 71 A CB -0.652 18.330 19.000 -0.029 0.000 0.805 71 A HN 0.406 nan 8.150 nan 0.000 0.449 72 T N 0.215 114.732 114.554 -0.061 0.000 2.643 72 T HA -0.021 4.329 4.350 -0.000 0.000 0.256 72 T C 1.822 176.477 174.700 -0.076 0.000 1.061 72 T CA 1.381 63.440 62.100 -0.068 0.000 1.163 72 T CB -0.403 68.414 68.868 -0.084 0.000 0.865 72 T HN 0.335 nan 8.240 nan 0.000 0.407 73 L N 0.713 121.868 121.223 -0.114 0.000 2.127 73 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 73 L C 2.540 179.378 176.870 -0.053 0.000 1.089 73 L CA 1.200 55.973 54.840 -0.112 0.000 0.757 73 L CB -0.497 41.438 42.059 -0.207 0.000 0.899 73 L HN 0.366 nan 8.230 nan 0.000 0.434 74 G N -1.206 107.568 108.800 -0.044 0.000 3.181 74 G HA2 0.322 4.281 3.960 -0.000 0.000 0.219 74 G HA3 0.322 4.281 3.960 -0.000 0.000 0.219 74 G C 0.552 175.444 174.900 -0.013 0.000 1.182 74 G CA 0.157 45.246 45.100 -0.019 0.000 0.791 74 G HN 0.098 nan 8.290 nan 0.000 0.537 78 Q N 1.177 120.969 119.800 -0.012 0.000 2.230 78 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 78 Q C 1.421 177.415 176.000 -0.011 0.000 0.963 78 Q CA 2.035 57.830 55.803 -0.014 0.000 0.866 78 Q CB 0.159 28.888 28.738 -0.015 0.000 0.931 78 Q HN 0.579 nan 8.270 nan 0.000 0.452 79 S N -1.486 114.208 115.700 -0.009 0.000 2.406 79 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 79 S C 1.936 176.532 174.600 -0.007 0.000 1.030 79 S CA 1.128 59.324 58.200 -0.007 0.000 0.958 79 S CB -0.476 62.720 63.200 -0.006 0.000 0.811 79 S HN 0.264 nan 8.310 nan 0.000 0.489 80 T N 2.656 117.206 114.554 -0.006 0.000 2.746 80 T HA -0.079 4.270 4.350 -0.000 0.000 0.267 80 T C 1.957 176.653 174.700 -0.007 0.000 1.039 80 T CA 1.975 64.072 62.100 -0.006 0.000 1.142 80 T CB -1.048 67.817 68.868 -0.005 0.000 0.866 80 T HN 0.583 nan 8.240 nan 0.000 0.444 81 T N 1.627 116.175 114.554 -0.009 0.000 2.570 81 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 81 T C 2.253 176.948 174.700 -0.010 0.000 1.071 81 T CA 1.816 63.910 62.100 -0.011 0.000 1.172 81 T CB -0.790 68.069 68.868 -0.015 0.000 0.864 81 T HN 0.421 nan 8.240 nan 0.000 0.421 82 S N 0.825 116.519 115.700 -0.010 0.000 2.387 82 S HA -0.176 4.294 4.470 -0.000 0.000 0.230 82 S C 2.166 176.762 174.600 -0.007 0.000 1.035 82 S CA 1.212 59.407 58.200 -0.008 0.000 1.014 82 S CB -0.268 62.928 63.200 -0.008 0.000 0.836 82 S HN 0.422 nan 8.310 nan 0.000 0.466 83 R N -0.171 120.326 120.500 -0.006 0.000 2.073 83 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 83 R C 2.351 178.648 176.300 -0.005 0.000 1.134 83 R CA 1.871 57.967 56.100 -0.005 0.000 0.952 83 R CB -1.127 29.170 30.300 -0.005 0.000 0.850 83 R HN 0.384 nan 8.270 nan 0.000 0.433 84 T N 0.771 115.322 114.554 -0.006 0.000 3.051 84 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 84 T C 1.829 176.525 174.700 -0.006 0.000 1.127 84 T CA 0.613 62.709 62.100 -0.006 0.000 1.107 84 T CB 0.084 68.948 68.868 -0.007 0.000 0.898 84 T HN 0.005 nan 8.240 nan 0.000 0.517 85 V N 1.536 121.446 119.914 -0.006 0.000 2.535 85 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 85 V C 2.137 178.229 176.094 -0.004 0.000 1.045 85 V CA 1.259 63.556 62.300 -0.005 0.000 1.058 85 V CB -0.282 31.538 31.823 -0.006 0.000 0.689 85 V HN 0.378 nan 8.190 nan 0.000 0.461 86 D N -0.247 120.151 120.400 -0.004 0.000 2.264 86 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 86 D C 2.179 178.477 176.300 -0.004 0.000 0.966 86 D CA 0.891 54.889 54.000 -0.004 0.000 0.864 86 D CB 0.020 40.818 40.800 -0.004 0.000 0.933 86 D HN 0.546 nan 8.370 nan 0.000 0.499 87 Q N 0.209 120.007 119.800 -0.004 0.000 1.937 87 Q HA 0.026 4.366 4.340 -0.000 0.000 0.198 87 Q C 2.569 178.567 176.000 -0.004 0.000 0.977 87 Q CA 0.444 56.245 55.803 -0.004 0.000 0.836 87 Q CB -0.230 28.504 28.738 -0.005 0.000 0.899 87 Q HN 0.203 nan 8.270 nan 0.000 0.437 88 L N 0.594 121.814 121.223 -0.004 0.000 2.103 88 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 88 L C 2.415 179.284 176.870 -0.002 0.000 1.080 88 L CA 0.905 55.743 54.840 -0.003 0.000 0.764 88 L CB -0.679 41.378 42.059 -0.002 0.000 0.890 88 L HN 0.134 nan 8.230 nan 0.000 0.435 89 V N -0.316 119.597 119.914 -0.002 0.000 2.244 89 V HA -0.285 3.835 4.120 -0.000 0.000 0.244 89 V C 1.851 177.944 176.094 -0.002 0.000 1.042 89 V CA 2.117 64.417 62.300 -0.001 0.000 1.006 89 V CB -0.406 31.416 31.823 -0.002 0.000 0.641 89 V HN 0.396 nan 8.190 nan 0.000 0.446 90 D N -0.412 119.986 120.400 -0.002 0.000 2.378 90 D HA -0.095 4.545 4.640 -0.000 0.000 0.222 90 D C 1.947 178.246 176.300 -0.002 0.000 0.980 90 D CA 0.671 54.669 54.000 -0.002 0.000 0.907 90 D CB -0.046 40.752 40.800 -0.002 0.000 0.899 90 D HN 0.591 nan 8.370 nan 0.000 0.527 91 E N -1.063 119.135 120.200 -0.003 0.000 2.472 91 E HA 0.224 4.574 4.350 -0.000 0.000 0.196 91 E C 1.285 177.883 176.600 -0.002 0.000 1.033 91 E CA 0.315 56.714 56.400 -0.003 0.000 0.886 91 E CB 0.658 30.356 29.700 -0.004 0.000 0.944 91 E HN 0.185 nan 8.360 nan 0.000 0.492 92 G N 1.384 110.183 108.800 -0.001 0.000 2.143 92 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.249 92 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.249 92 G C 0.825 175.725 174.900 -0.000 0.000 0.981 92 G CA 0.336 45.436 45.100 -0.001 0.000 0.665 92 G HN 0.251 nan 8.290 nan 0.000 0.528 93 L N -0.507 120.715 121.223 -0.000 0.000 2.375 93 L HA 0.590 4.930 4.340 -0.000 0.000 0.215 93 L C 1.408 178.279 176.870 0.002 0.000 1.108 93 L CA 1.070 55.910 54.840 0.000 0.000 0.830 93 L CB -0.072 41.986 42.059 -0.001 0.000 0.959 93 L HN 0.630 nan 8.230 nan 0.000 0.457 94 A N -0.542 122.279 122.820 0.002 0.000 2.587 94 A HA 0.869 5.189 4.320 -0.000 0.000 0.293 94 A C -1.264 176.321 177.584 0.002 0.000 1.087 94 A CA 0.001 52.040 52.037 0.003 0.000 0.692 94 A CB 1.482 20.483 19.000 0.003 0.000 1.291 94 A HN 0.008 nan 8.150 nan 0.000 0.407 95 A N 0.276 123.097 122.820 0.003 0.000 2.524 95 A HA 0.925 5.244 4.320 -0.000 0.000 0.286 95 A C -0.637 176.949 177.584 0.002 0.000 1.203 95 A CA -0.689 51.349 52.037 0.002 0.000 0.736 95 A CB 1.079 20.080 19.000 0.002 0.000 1.322 95 A HN 0.809 nan 8.150 nan 0.000 0.424 96 R N -0.277 120.224 120.500 0.001 0.000 2.536 96 R HA 0.749 5.089 4.340 -0.000 0.000 0.279 96 R C 0.293 176.594 176.300 0.002 0.000 1.001 96 R CA 0.699 56.799 56.100 0.001 0.000 1.027 96 R CB 1.450 31.750 30.300 -0.000 0.000 1.096 96 R HN 1.064 nan 8.270 nan 0.000 0.502 97 S N -0.636 115.065 115.700 0.002 0.000 3.341 97 S HA 0.860 5.330 4.470 -0.000 0.000 0.326 97 S C -0.735 173.865 174.600 0.001 0.000 1.178 97 S CA -0.253 57.948 58.200 0.002 0.000 1.002 97 S CB 0.307 63.509 63.200 0.004 0.000 1.385 97 S HN 0.600 nan 8.310 nan 0.000 0.710 98 I N 0.177 120.748 120.570 0.002 0.000 2.644 98 I HA 0.858 5.028 4.170 -0.000 0.000 0.291 98 I C -0.306 175.812 176.117 0.002 0.000 1.180 98 I CA -0.783 60.517 61.300 0.001 0.000 1.040 98 I CB 1.055 39.055 38.000 0.001 0.000 1.255 98 I HN 0.732 nan 8.210 nan 0.000 0.422 99 S N 3.028 118.729 115.700 0.002 0.000 2.489 99 S HA 0.618 5.087 4.470 -0.000 0.000 0.291 99 S C 0.025 174.627 174.600 0.002 0.000 1.151 99 S CA -0.265 57.937 58.200 0.003 0.000 1.082 99 S CB 0.662 63.864 63.200 0.003 0.000 1.019 99 S HN 0.983 nan 8.310 nan 0.000 0.492 105 K N 0.085 120.484 120.400 -0.003 0.000 2.761 105 K HA 0.369 4.689 4.320 -0.000 0.000 0.286 105 K C -0.155 176.443 176.600 -0.004 0.000 1.019 105 K CA -0.795 55.489 56.287 -0.004 0.000 1.070 105 K CB 0.714 33.210 32.500 -0.006 0.000 1.387 105 K HN -0.068 nan 8.250 nan 0.000 0.509 106 R N 1.153 121.650 120.500 -0.006 0.000 2.198 106 R HA 0.175 4.515 4.340 -0.000 0.000 0.339 106 R C -1.134 175.162 176.300 -0.007 0.000 1.020 106 R CA -0.132 55.964 56.100 -0.006 0.000 0.864 106 R CB 0.744 31.040 30.300 -0.007 0.000 1.105 106 R HN 0.865 nan 8.270 nan 0.000 0.463 107 T N -0.362 114.189 114.554 -0.005 0.000 2.916 107 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 107 T C -0.486 174.214 174.700 -0.001 0.000 1.119 107 T CA -0.784 61.313 62.100 -0.004 0.000 1.008 107 T CB 1.923 70.790 68.868 -0.001 0.000 1.129 107 T HN 0.131 nan 8.240 nan 0.000 0.480 108 V N 1.595 121.509 119.914 -0.001 0.000 2.815 108 V HA 0.906 5.026 4.120 -0.000 0.000 0.314 108 V C 0.162 176.261 176.094 0.008 0.000 1.064 108 V CA -0.897 61.404 62.300 0.002 0.000 0.952 108 V CB 1.433 33.255 31.823 -0.000 0.000 1.020 108 V HN 1.162 nan 8.190 nan 0.000 0.439 109 V N 0.901 120.820 119.914 0.009 0.000 3.078 109 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 109 V C -0.724 175.377 176.094 0.012 0.000 1.138 109 V CA -0.967 61.341 62.300 0.013 0.000 1.007 109 V CB 2.119 33.949 31.823 0.011 0.000 1.045 109 V HN 0.758 nan 8.190 nan 0.000 0.432 110 L N 2.891 124.122 121.223 0.014 0.000 2.349 110 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 110 L C 0.873 177.748 176.870 0.008 0.000 1.115 110 L CA 0.115 54.962 54.840 0.012 0.000 0.820 110 L CB 1.824 43.891 42.059 0.014 0.000 1.135 110 L HN 1.176 nan 8.230 nan 0.000 0.445 111 T N 0.712 115.270 114.554 0.006 0.000 2.847 111 T HA 0.288 4.638 4.350 -0.000 0.000 0.279 111 T C 1.203 175.906 174.700 0.004 0.000 0.984 111 T CA -0.694 61.409 62.100 0.005 0.000 0.988 111 T CB 0.943 69.813 68.868 0.003 0.000 1.040 111 T HN 0.610 nan 8.240 nan 0.000 0.528 112 R N 0.063 120.565 120.500 0.003 0.000 2.152 112 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 112 R C 2.393 178.694 176.300 0.003 0.000 1.117 112 R CA 1.200 57.302 56.100 0.003 0.000 0.981 112 R CB -0.257 30.044 30.300 0.002 0.000 0.870 112 R HN 0.669 nan 8.270 nan 0.000 0.451 113 K N 0.568 120.969 120.400 0.002 0.000 2.103 113 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 113 K C 2.130 178.731 176.600 0.002 0.000 1.052 113 K CA 1.308 57.596 56.287 0.002 0.000 0.945 113 K CB -0.153 32.347 32.500 0.001 0.000 0.722 113 K HN 0.239 nan 8.250 nan 0.000 0.443 114 G N 1.368 110.170 108.800 0.003 0.000 2.402 114 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 114 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 114 G C 1.409 176.312 174.900 0.004 0.000 1.162 114 G CA 0.572 45.674 45.100 0.003 0.000 0.777 114 G HN 0.239 nan 8.290 nan 0.000 0.539 115 K N 0.294 120.697 120.400 0.005 0.000 1.987 115 K HA -0.193 4.127 4.320 -0.000 0.000 0.216 115 K C 2.517 179.120 176.600 0.005 0.000 1.051 115 K CA 1.837 58.127 56.287 0.005 0.000 0.942 115 K CB -0.173 32.330 32.500 0.005 0.000 0.722 115 K HN 0.155 nan 8.250 nan 0.000 0.444 116 K N 1.380 121.783 120.400 0.004 0.000 2.074 116 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 116 K C 2.000 178.602 176.600 0.003 0.000 1.048 116 K CA 1.615 57.904 56.287 0.003 0.000 0.926 116 K CB -0.205 32.296 32.500 0.002 0.000 0.713 116 K HN -0.066 nan 8.250 nan 0.000 0.444 117 K N 0.410 120.811 120.400 0.001 0.000 2.034 117 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 117 K C 1.961 178.561 176.600 -0.000 0.000 1.051 117 K CA 1.569 57.855 56.287 -0.001 0.000 0.931 117 K CB -0.735 31.764 32.500 -0.002 0.000 0.715 117 K HN 0.117 nan 8.250 nan 0.000 0.446 118 L N 0.640 121.864 121.223 0.003 0.000 1.955 118 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 118 L C 2.473 179.348 176.870 0.008 0.000 1.072 118 L CA 2.348 57.191 54.840 0.005 0.000 0.755 118 L CB -1.441 40.623 42.059 0.008 0.000 0.888 118 L HN 0.255 nan 8.230 nan 0.000 0.432 119 A N -1.395 121.431 122.820 0.009 0.000 2.084 119 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 119 A C 2.323 179.914 177.584 0.012 0.000 1.161 119 A CA 1.899 53.943 52.037 0.011 0.000 0.653 119 A CB -0.593 18.413 19.000 0.010 0.000 0.802 119 A HN 0.563 nan 8.150 nan 0.000 0.457 120 E N -0.880 119.325 120.200 0.008 0.000 2.046 120 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 120 E C 1.790 178.394 176.600 0.007 0.000 0.982 120 E CA 0.892 57.296 56.400 0.007 0.000 0.800 120 E CB -0.092 29.609 29.700 0.002 0.000 0.756 120 E HN 0.465 nan 8.360 nan 0.000 0.449 121 I N 1.073 121.643 120.570 0.001 0.000 2.584 121 I HA -0.161 4.009 4.170 -0.000 0.000 0.255 121 I C 2.283 178.402 176.117 0.003 0.000 1.145 121 I CA 1.245 62.541 61.300 -0.008 0.000 1.462 121 I CB -0.833 37.151 38.000 -0.026 0.000 1.102 121 I HN 0.160 nan 8.210 nan 0.000 0.433 122 S N 2.438 118.147 115.700 0.015 0.000 2.393 122 S HA -0.178 4.292 4.470 -0.000 0.000 0.234 122 S C -0.295 174.340 174.600 0.057 0.000 1.064 122 S CA 1.568 59.788 58.200 0.034 0.000 1.088 122 S CB -2.495 60.725 63.200 0.034 0.000 0.939 122 S HN 0.260 nan 8.310 nan 0.000 0.448 123 P HA -0.069 nan 4.420 nan 0.000 0.216 123 P C 1.796 179.157 177.300 0.103 0.000 1.150 123 P CA 0.842 63.985 63.100 0.071 0.000 0.843 123 P CB -0.188 31.543 31.700 0.051 0.000 0.787 124 L N -0.985 120.290 121.223 0.088 0.000 2.046 124 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 124 L C 2.087 179.074 176.870 0.195 0.000 1.077 124 L CA 1.764 56.687 54.840 0.138 0.000 0.747 124 L CB -0.747 41.334 42.059 0.037 0.000 0.896 124 L HN -0.066 nan 8.230 nan 0.000 0.432 125 I N 0.067 120.681 120.570 0.073 0.000 2.076 125 I HA -0.362 3.807 4.170 -0.000 0.000 0.237 125 I C 2.258 178.573 176.117 0.330 0.000 1.059 125 I CA 1.655 63.024 61.300 0.115 0.000 1.317 125 I CB -1.586 36.484 38.000 0.117 0.000 1.037 125 I HN 0.421 nan 8.210 nan 0.000 0.398 126 N N 0.640 119.496 118.700 0.260 0.000 2.205 126 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 126 N C 1.350 177.037 175.510 0.296 0.000 1.015 126 N CA 1.396 54.619 53.050 0.287 0.000 0.862 126 N CB -0.098 38.501 38.487 0.186 0.000 0.986 126 N HN 0.384 nan 8.380 nan 0.000 0.429 127 D N 0.194 120.749 120.400 0.257 0.000 2.144 127 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 127 D C 1.646 178.062 176.300 0.194 0.000 0.978 127 D CA 0.677 54.785 54.000 0.180 0.000 0.833 127 D CB -0.255 40.623 40.800 0.129 0.000 0.961 127 D HN 0.137 nan 8.370 nan 0.000 0.470 128 F N 0.268 120.289 119.950 0.119 0.000 2.134 128 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 128 F C 2.425 178.468 175.800 0.405 0.000 1.097 128 F CA 1.112 59.187 58.000 0.126 0.000 1.264 128 F CB -0.644 38.272 39.000 -0.140 0.000 1.001 128 F HN 0.118 nan 8.300 nan 0.000 0.479 129 H N 0.239 119.660 119.070 0.584 0.000 2.319 129 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 129 H C 2.176 177.627 175.328 0.204 0.000 1.097 129 H CA 1.612 57.889 56.048 0.381 0.000 1.285 129 H CB -0.677 29.221 29.762 0.226 0.000 1.368 129 H HN 0.145 nan 8.280 nan 0.000 0.495 130 A N 0.180 123.078 122.820 0.130 0.000 1.908 130 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 130 A C 2.416 179.995 177.584 -0.010 0.000 1.181 130 A CA 2.079 54.103 52.037 -0.022 0.000 0.627 130 A CB -0.514 18.491 19.000 0.010 0.000 0.818 130 A HN 0.525 nan 8.150 nan 0.000 0.445 131 E N -0.825 119.393 120.200 0.030 0.000 2.112 131 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 131 E C 1.762 178.386 176.600 0.040 0.000 0.979 131 E CA 0.708 57.105 56.400 -0.006 0.000 0.814 131 E CB -0.266 29.384 29.700 -0.083 0.000 0.762 131 E HN 0.463 nan 8.360 nan 0.000 0.460 132 L N 0.407 121.710 121.223 0.133 0.000 1.924 132 L HA -0.159 4.181 4.340 -0.000 0.000 0.222 132 L C 2.108 179.024 176.870 0.077 0.000 1.081 132 L CA 2.211 57.153 54.840 0.170 0.000 0.780 132 L CB -0.972 41.289 42.059 0.337 0.000 0.891 132 L HN 0.203 nan 8.230 nan 0.000 0.434 133 V N -1.047 118.886 119.914 0.030 0.000 3.504 133 V HA 0.133 4.253 4.120 -0.000 0.000 0.273 133 V C 1.925 177.994 176.094 -0.041 0.000 1.228 133 V CA 0.418 62.699 62.300 -0.032 0.000 1.189 133 V CB -2.320 29.424 31.823 -0.132 0.000 0.881 133 V HN 0.666 nan 8.190 nan 0.000 0.529 134 G N 2.272 111.060 108.800 -0.021 0.000 3.809 134 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.276 134 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.276 134 G C 0.808 175.690 174.900 -0.029 0.000 0.867 134 G CA 1.547 46.633 45.100 -0.023 0.000 0.724 134 G HN 0.645 nan 8.290 nan 0.000 1.380 135 N N 0.472 119.161 118.700 -0.018 0.000 2.320 135 N HA 0.241 4.981 4.740 -0.000 0.000 0.237 135 N C 0.204 175.705 175.510 -0.015 0.000 1.129 135 N CA -0.080 52.959 53.050 -0.017 0.000 0.854 135 N CB 0.775 39.255 38.487 -0.012 0.000 1.083 135 N HN 0.236 nan 8.380 nan 0.000 0.504 136 V N 1.112 121.015 119.914 -0.017 0.000 2.843 136 V HA -0.063 4.057 4.120 -0.000 0.000 0.305 136 V C 0.848 176.934 176.094 -0.014 0.000 1.065 136 V CA -0.603 61.690 62.300 -0.013 0.000 1.116 136 V CB 0.681 32.496 31.823 -0.013 0.000 0.968 136 V HN 0.216 nan 8.190 nan 0.000 0.487 137 D N 5.696 126.090 120.400 -0.009 0.000 2.520 137 D HA 0.013 4.653 4.640 -0.000 0.000 0.243 137 D C -1.500 174.793 176.300 -0.011 0.000 1.160 137 D CA -1.201 52.793 54.000 -0.009 0.000 0.877 137 D CB 1.312 42.109 40.800 -0.005 0.000 1.150 137 D HN 0.228 nan 8.370 nan 0.000 0.494 138 P HA -0.122 nan 4.420 nan 0.000 0.217 138 P C 0.553 177.848 177.300 -0.009 0.000 1.148 138 P CA 0.983 64.074 63.100 -0.015 0.000 0.828 138 P CB 0.270 31.962 31.700 -0.014 0.000 0.783 139 D N -1.539 118.858 120.400 -0.006 0.000 2.333 139 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 139 D C 1.596 177.894 176.300 -0.003 0.000 0.984 139 D CA 0.677 54.675 54.000 -0.004 0.000 0.873 139 D CB 0.083 40.882 40.800 -0.003 0.000 0.935 139 D HN 0.208 nan 8.370 nan 0.000 0.521 140 K N 0.161 120.559 120.400 -0.003 0.000 2.305 140 K HA -0.005 4.315 4.320 -0.000 0.000 0.199 140 K C 1.774 178.373 176.600 -0.002 0.000 1.047 140 K CA 0.054 56.340 56.287 -0.002 0.000 0.976 140 K CB 0.288 32.788 32.500 -0.001 0.000 0.765 140 K HN -0.028 nan 8.250 nan 0.000 0.474 141 L N 1.211 122.431 121.223 -0.004 0.000 2.179 141 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 141 L C 2.254 179.124 176.870 0.000 0.000 1.096 141 L CA 1.702 56.540 54.840 -0.003 0.000 0.779 141 L CB -0.407 41.645 42.059 -0.010 0.000 0.922 141 L HN 0.058 nan 8.230 nan 0.000 0.443 142 Q N -0.693 119.106 119.800 -0.001 0.000 2.050 142 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 142 Q C 1.990 177.990 176.000 -0.001 0.000 0.980 142 Q CA 2.683 58.487 55.803 0.000 0.000 0.840 142 Q CB -0.702 28.036 28.738 -0.000 0.000 0.898 142 Q HN 0.503 nan 8.270 nan 0.000 0.424 143 T N -0.003 114.550 114.554 -0.001 0.000 2.597 143 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 143 T C 1.898 176.596 174.700 -0.003 0.000 1.053 143 T CA 1.505 63.604 62.100 -0.001 0.000 1.165 143 T CB -1.152 67.716 68.868 0.000 0.000 0.863 143 T HN 0.552 nan 8.240 nan 0.000 0.427 144 C N 0.854 120.152 119.300 -0.003 0.000 2.398 144 C HA -0.095 4.365 4.460 -0.000 0.000 0.276 144 C C 2.624 177.608 174.990 -0.011 0.000 1.222 144 C CA 0.698 59.713 59.018 -0.006 0.000 1.746 144 C CB -1.471 26.266 27.740 -0.005 0.000 2.039 144 C HN 0.591 nan 8.230 nan 0.000 0.470 145 I N 0.400 120.965 120.570 -0.008 0.000 2.546 145 I HA -0.115 4.055 4.170 -0.000 0.000 0.255 145 I C 2.433 178.542 176.117 -0.013 0.000 1.163 145 I CA 1.413 62.705 61.300 -0.013 0.000 1.457 145 I CB -0.445 37.552 38.000 -0.005 0.000 1.092 145 I HN 0.485 nan 8.210 nan 0.000 0.434 146 E N 0.278 120.473 120.200 -0.009 0.000 2.076 146 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 146 E C 2.345 178.940 176.600 -0.008 0.000 0.979 146 E CA 0.956 57.351 56.400 -0.008 0.000 0.807 146 E CB -0.070 29.627 29.700 -0.005 0.000 0.761 146 E HN 0.217 nan 8.360 nan 0.000 0.454 147 V N 2.120 122.030 119.914 -0.008 0.000 2.231 147 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 147 V C 2.410 178.496 176.094 -0.013 0.000 1.054 147 V CA 1.740 64.035 62.300 -0.008 0.000 1.015 147 V CB -0.603 31.216 31.823 -0.006 0.000 0.638 147 V HN 0.293 nan 8.190 nan 0.000 0.444 148 L N 0.324 121.536 121.223 -0.019 0.000 2.127 148 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 148 L C 2.523 179.377 176.870 -0.026 0.000 1.089 148 L CA 1.752 56.575 54.840 -0.028 0.000 0.757 148 L CB -1.076 40.960 42.059 -0.038 0.000 0.899 148 L HN 0.537 nan 8.230 nan 0.000 0.434 149 G N -1.044 107.744 108.800 -0.021 0.000 2.511 149 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 149 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 149 G C 1.476 176.370 174.900 -0.010 0.000 1.133 149 G CA 0.309 45.400 45.100 -0.016 0.000 0.792 149 G HN 0.410 nan 8.290 nan 0.000 0.539 150 E N 0.107 120.302 120.200 -0.009 0.000 2.076 150 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 150 E C 2.390 178.986 176.600 -0.007 0.000 0.979 150 E CA 0.178 56.574 56.400 -0.006 0.000 0.807 150 E CB -0.110 29.588 29.700 -0.003 0.000 0.761 150 E HN 0.440 nan 8.360 nan 0.000 0.454 151 I N 1.054 121.618 120.570 -0.011 0.000 2.264 151 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 151 I C 2.487 178.595 176.117 -0.015 0.000 1.111 151 I CA 0.560 61.852 61.300 -0.014 0.000 1.382 151 I CB -0.130 37.858 38.000 -0.021 0.000 1.060 151 I HN 0.248 nan 8.210 nan 0.000 0.418 152 L N 0.933 122.146 121.223 -0.017 0.000 2.095 152 L HA -0.136 4.203 4.340 -0.000 0.000 0.204 152 L C 2.408 179.272 176.870 -0.009 0.000 1.080 152 L CA 1.757 56.587 54.840 -0.016 0.000 0.759 152 L CB -0.577 41.471 42.059 -0.018 0.000 0.914 152 L HN 0.005 nan 8.230 nan 0.000 0.439 153 K N -0.538 119.859 120.400 -0.005 0.000 2.044 153 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 153 K C 1.735 178.334 176.600 -0.002 0.000 1.049 153 K CA 1.689 57.976 56.287 -0.000 0.000 0.927 153 K CB -0.684 31.817 32.500 0.002 0.000 0.713 153 K HN 0.476 nan 8.250 nan 0.000 0.443 154 G N -0.453 108.345 108.800 -0.003 0.000 2.920 154 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.208 154 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.208 154 G C 0.715 175.612 174.900 -0.004 0.000 1.159 154 G CA 0.104 45.202 45.100 -0.002 0.000 0.784 154 G HN 0.173 nan 8.290 nan 0.000 0.535 155 K N -0.005 120.390 120.400 -0.007 0.000 2.592 155 K HA 0.219 4.539 4.320 -0.000 0.000 0.203 155 K C -0.179 176.414 176.600 -0.011 0.000 1.070 155 K CA 0.005 56.287 56.287 -0.009 0.000 1.062 155 K CB 1.114 33.607 32.500 -0.013 0.000 0.814 155 K HN 0.162 nan 8.250 nan 0.000 0.502 156 T N 0.000 114.548 114.554 -0.011 0.000 3.816 156 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 156 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 156 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 156 T HN 0.000 nan 8.240 nan 0.000 0.658