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 1s3f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDDGFT DATA SEQUENCE DPDEKNPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY 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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 0.627 121.022 120.400 -0.010 0.000 2.543 2 K HA 0.510 4.749 4.320 -0.135 0.000 0.279 2 K C 0.060 176.660 176.600 -0.000 0.000 1.001 2 K CA 0.894 57.178 56.287 -0.006 0.000 1.088 2 K CB -0.972 31.525 32.500 -0.004 0.000 0.863 2 K HN 1.082 nan 8.250 nan 0.000 0.488 3 A N 1.792 124.615 122.820 0.004 0.000 2.309 3 A HA 0.635 4.874 4.320 -0.135 0.000 0.298 3 A C 1.751 179.342 177.584 0.012 0.000 1.165 3 A CA 0.073 52.116 52.037 0.011 0.000 0.821 3 A CB 0.761 19.773 19.000 0.019 0.000 1.102 3 A HN 1.821 nan 8.150 nan 0.000 0.500 4 V N 2.601 122.522 119.914 0.012 0.000 2.407 4 V HA 0.175 4.214 4.120 -0.135 0.000 0.248 4 V C 1.011 177.115 176.094 0.015 0.000 1.055 4 V CA 2.719 65.026 62.300 0.012 0.000 1.049 4 V CB -1.171 30.658 31.823 0.010 0.000 0.662 4 V HN 1.396 nan 8.190 nan 0.000 0.455 5 V N -5.581 114.345 119.914 0.019 0.000 3.049 5 V HA 0.728 4.767 4.120 -0.135 0.000 0.309 5 V C -3.168 172.946 176.094 0.033 0.000 1.148 5 V CA -2.872 59.443 62.300 0.024 0.000 0.990 5 V CB 1.185 33.021 31.823 0.022 0.000 1.039 5 V HN 0.153 nan 8.190 nan 0.000 0.430 6 P HA 0.247 nan 4.420 nan 0.000 0.265 6 P C 0.578 177.912 177.300 0.057 0.000 1.193 6 P CA 0.621 63.753 63.100 0.053 0.000 0.765 6 P CB 0.649 32.381 31.700 0.054 0.000 0.823 7 T N -1.255 113.341 114.554 0.069 0.000 3.058 7 T HA 0.249 4.518 4.350 -0.135 0.000 0.278 7 T C 0.845 175.598 174.700 0.087 0.000 0.974 7 T CA -0.251 61.889 62.100 0.067 0.000 0.893 7 T CB -0.244 68.658 68.868 0.057 0.000 1.138 7 T HN 0.378 nan 8.240 nan 0.000 0.529 8 G N 1.677 110.544 108.800 0.112 0.000 2.358 8 G HA2 0.472 4.351 3.960 -0.135 0.000 0.273 8 G HA3 0.472 4.351 3.960 -0.135 0.000 0.273 8 G C -0.639 174.296 174.900 0.058 0.000 1.215 8 G CA -0.605 44.569 45.100 0.123 0.000 0.910 8 G HN 0.401 nan 8.290 nan 0.000 0.467 9 K N 3.393 123.833 120.400 0.066 0.000 2.449 9 K HA 0.248 4.487 4.320 -0.135 0.000 0.257 9 K C -0.503 176.135 176.600 0.063 0.000 0.989 9 K CA -0.769 55.570 56.287 0.086 0.000 0.916 9 K CB 1.716 34.271 32.500 0.093 0.000 1.136 9 K HN 0.272 nan 8.250 nan 0.000 0.439 10 I N 2.903 123.468 120.570 -0.007 0.000 2.365 10 I HA 0.123 4.212 4.170 -0.135 0.000 0.291 10 I C -0.139 176.027 176.117 0.082 0.000 1.004 10 I CA -0.715 60.550 61.300 -0.057 0.000 1.311 10 I CB 0.099 37.929 38.000 -0.284 0.000 1.401 10 I HN 0.523 nan 8.210 nan 0.000 0.491 11 Y N 7.094 127.388 120.300 -0.010 0.000 2.434 11 Y HA 0.430 4.908 4.550 -0.119 0.000 0.341 11 Y C -0.564 175.256 175.900 -0.133 0.000 0.965 11 Y CA -0.881 57.235 58.100 0.026 0.000 1.205 11 Y CB 1.205 39.676 38.460 0.019 0.000 1.121 11 Y HN 0.477 nan 8.280 nan 0.000 0.507 12 L N 7.328 128.299 121.223 -0.419 0.000 2.302 12 L HA 0.569 4.828 4.340 -0.135 0.000 0.285 12 L C 0.261 176.889 176.870 -0.404 0.000 1.090 12 L CA -0.034 54.625 54.840 -0.302 0.000 0.866 12 L CB -0.006 42.010 42.059 -0.071 0.000 1.244 12 L HN 0.768 nan 8.230 nan 0.000 0.435 13 G N 2.753 111.222 108.800 -0.551 0.000 2.377 13 G HA2 0.555 4.434 3.960 -0.135 0.000 0.299 13 G HA3 0.555 4.434 3.960 -0.135 0.000 0.299 13 G C -0.939 174.084 174.900 0.205 0.000 1.150 13 G CA -0.062 44.916 45.100 -0.204 0.000 0.847 13 G HN 0.752 nan 8.290 nan 0.000 0.501 14 S N 1.876 117.786 115.700 0.349 0.000 2.606 14 S HA 0.529 4.918 4.470 -0.135 0.000 0.290 14 S C -3.160 171.682 174.600 0.404 0.000 1.103 14 S CA -0.793 57.655 58.200 0.412 0.000 0.870 14 S CB 1.693 65.163 63.200 0.450 0.000 1.077 14 S HN 0.349 nan 8.310 nan 0.000 0.448 15 P HA 0.373 nan 4.420 nan 0.000 0.272 15 P C -0.852 176.357 177.300 -0.152 0.000 1.230 15 P CA -0.165 63.051 63.100 0.194 0.000 0.788 15 P CB 0.167 32.035 31.700 0.281 0.000 0.949 16 F N 1.556 120.763 119.950 -1.238 0.000 2.688 16 F HA 0.368 4.815 4.527 -0.134 0.000 0.376 16 F C -0.661 174.305 175.800 -1.391 0.000 1.428 16 F CA -0.502 56.720 58.000 -1.296 0.000 1.156 16 F CB -0.162 37.633 39.000 -2.008 0.000 1.141 16 F HN 0.217 nan 8.300 nan 0.000 0.521 17 Y N -0.847 119.317 120.300 -0.227 0.000 3.042 17 Y HA 0.450 4.918 4.550 -0.136 0.000 0.339 17 Y C 1.223 176.982 175.900 -0.235 0.000 1.299 17 Y CA -0.707 57.273 58.100 -0.200 0.000 1.059 17 Y CB -0.611 37.797 38.460 -0.086 0.000 1.361 17 Y HN 0.064 nan 8.280 nan 0.000 0.755 18 S N 0.808 116.510 115.700 0.004 0.000 3.309 18 S HA -0.256 4.133 4.470 -0.135 0.000 0.475 18 S C 0.369 174.878 174.600 -0.153 0.000 1.207 18 S CA 0.632 58.798 58.200 -0.056 0.000 0.905 18 S CB -0.126 63.065 63.200 -0.016 0.000 0.735 18 S HN 0.730 nan 8.310 nan 0.000 0.396 19 D N 2.571 122.894 120.400 -0.128 0.000 2.144 19 D HA -0.109 4.450 4.640 -0.135 0.000 0.199 19 D C 2.331 178.536 176.300 -0.158 0.000 0.984 19 D CA 1.675 55.582 54.000 -0.155 0.000 0.834 19 D CB -0.780 39.955 40.800 -0.108 0.000 0.955 19 D HN 0.796 nan 8.370 nan 0.000 0.465 20 A N 1.460 124.206 122.820 -0.123 0.000 1.892 20 A HA -0.287 3.952 4.320 -0.135 0.000 0.218 20 A C 2.197 179.670 177.584 -0.184 0.000 1.188 20 A CA 1.675 53.633 52.037 -0.133 0.000 0.631 20 A CB -0.716 18.224 19.000 -0.099 0.000 0.822 20 A HN 0.247 nan 8.150 nan 0.000 0.447 21 Q N -0.663 119.028 119.800 -0.181 0.000 2.050 21 Q HA -0.213 4.046 4.340 -0.135 0.000 0.202 21 Q C 2.305 178.181 176.000 -0.206 0.000 0.980 21 Q CA 1.675 57.366 55.803 -0.188 0.000 0.840 21 Q CB -0.309 28.332 28.738 -0.163 0.000 0.898 21 Q HN 0.856 nan 8.270 nan 0.000 0.424 22 R N 0.752 121.035 120.500 -0.361 0.000 2.148 22 R HA -0.091 4.168 4.340 -0.135 0.000 0.227 22 R C 1.540 177.738 176.300 -0.170 0.000 1.103 22 R CA 1.282 57.135 56.100 -0.412 0.000 0.983 22 R CB -0.257 29.555 30.300 -0.813 0.000 0.874 22 R HN 0.335 nan 8.270 nan 0.000 0.451 23 E N 1.213 121.317 120.200 -0.161 0.000 2.072 23 E HA -0.074 4.195 4.350 -0.135 0.000 0.190 23 E C 2.138 178.703 176.600 -0.059 0.000 0.982 23 E CA 0.747 57.087 56.400 -0.101 0.000 0.803 23 E CB -0.007 29.636 29.700 -0.095 0.000 0.755 23 E HN 0.367 nan 8.360 nan 0.000 0.453 24 R N 0.840 121.281 120.500 -0.098 0.000 2.081 24 R HA -0.113 4.146 4.340 -0.135 0.000 0.235 24 R C 2.420 178.780 176.300 0.100 0.000 1.131 24 R CA 1.246 57.324 56.100 -0.037 0.000 0.960 24 R CB -0.383 29.646 30.300 -0.452 0.000 0.856 24 R HN 0.100 nan 8.270 nan 0.000 0.436 25 A N 1.392 124.220 122.820 0.013 0.000 1.883 25 A HA -0.177 4.062 4.320 -0.135 0.000 0.217 25 A C 2.406 179.889 177.584 -0.168 0.000 1.186 25 A CA 1.834 53.832 52.037 -0.065 0.000 0.624 25 A CB -0.821 18.182 19.000 0.006 0.000 0.822 25 A HN 0.418 nan 8.150 nan 0.000 0.444 26 A N -0.026 122.730 122.820 -0.106 0.000 1.865 26 A HA -0.228 4.011 4.320 -0.135 0.000 0.217 26 A C 2.108 179.622 177.584 -0.117 0.000 1.191 26 A CA 2.535 54.501 52.037 -0.119 0.000 0.623 26 A CB -0.545 18.408 19.000 -0.077 0.000 0.826 26 A HN 0.528 nan 8.150 nan 0.000 0.444 27 K N -0.086 120.267 120.400 -0.079 0.000 2.063 27 K HA -0.047 4.192 4.320 -0.135 0.000 0.208 27 K C 2.029 178.482 176.600 -0.245 0.000 1.048 27 K CA 1.693 57.879 56.287 -0.169 0.000 0.928 27 K CB -0.529 31.864 32.500 -0.178 0.000 0.713 27 K HN 0.344 nan 8.250 nan 0.000 0.442 28 A N 1.108 123.894 122.820 -0.057 0.000 1.892 28 A HA -0.258 3.981 4.320 -0.135 0.000 0.218 28 A C 2.004 179.533 177.584 -0.091 0.000 1.188 28 A CA 2.168 54.220 52.037 0.026 0.000 0.631 28 A CB -0.583 18.546 19.000 0.215 0.000 0.822 28 A HN 0.402 nan 8.150 nan 0.000 0.447 29 K N -0.503 119.803 120.400 -0.156 0.000 2.063 29 K HA -0.179 4.060 4.320 -0.135 0.000 0.208 29 K C 2.031 178.548 176.600 -0.137 0.000 1.048 29 K CA 1.684 57.864 56.287 -0.179 0.000 0.928 29 K CB -0.230 32.128 32.500 -0.236 0.000 0.713 29 K HN 0.663 nan 8.250 nan 0.000 0.442 30 E N 0.872 120.989 120.200 -0.139 0.000 2.058 30 E HA -0.196 4.073 4.350 -0.135 0.000 0.194 30 E C 2.127 178.663 176.600 -0.106 0.000 0.997 30 E CA 1.140 57.469 56.400 -0.117 0.000 0.801 30 E CB -0.171 29.454 29.700 -0.125 0.000 0.746 30 E HN 0.221 nan 8.360 nan 0.000 0.450 31 L N 0.692 121.832 121.223 -0.138 0.000 2.017 31 L HA -0.211 4.048 4.340 -0.135 0.000 0.208 31 L C 2.546 179.401 176.870 -0.025 0.000 1.073 31 L CA 0.966 55.745 54.840 -0.101 0.000 0.745 31 L CB -0.442 41.516 42.059 -0.168 0.000 0.894 31 L HN 0.168 nan 8.230 nan 0.000 0.432 32 L N -0.351 120.856 121.223 -0.027 0.000 2.083 32 L HA -0.194 4.065 4.340 -0.135 0.000 0.209 32 L C 2.869 179.726 176.870 -0.021 0.000 1.083 32 L CA 1.014 55.851 54.840 -0.006 0.000 0.752 32 L CB -0.749 41.268 42.059 -0.071 0.000 0.899 32 L HN 0.260 nan 8.230 nan 0.000 0.433 33 A N 0.093 122.885 122.820 -0.048 0.000 1.978 33 A HA -0.197 4.042 4.320 -0.135 0.000 0.220 33 A C 2.134 179.709 177.584 -0.015 0.000 1.170 33 A CA 1.487 53.498 52.037 -0.043 0.000 0.636 33 A CB -0.287 18.679 19.000 -0.057 0.000 0.810 33 A HN 0.357 nan 8.150 nan 0.000 0.448 34 K N -0.112 120.284 120.400 -0.006 0.000 2.458 34 K HA 0.043 4.282 4.320 -0.135 0.000 0.194 34 K C 0.059 176.681 176.600 0.037 0.000 1.024 34 K CA -0.200 56.092 56.287 0.008 0.000 1.108 34 K CB 0.011 32.510 32.500 -0.002 0.000 0.846 34 K HN 0.293 nan 8.250 nan 0.000 0.518 35 N N 1.814 120.551 118.700 0.062 0.000 2.439 35 N HA 0.097 4.756 4.740 -0.135 0.000 0.249 35 N C -2.252 173.316 175.510 0.096 0.000 1.003 35 N CA -1.960 51.157 53.050 0.111 0.000 0.942 35 N CB 1.529 40.144 38.487 0.213 0.000 1.115 35 N HN -0.166 nan 8.380 nan 0.000 0.505 36 P HA -0.087 nan 4.420 nan 0.000 0.226 36 P C 0.942 178.287 177.300 0.075 0.000 1.146 36 P CA 0.980 64.116 63.100 0.060 0.000 0.773 36 P CB 0.278 32.004 31.700 0.043 0.000 0.772 37 S N -2.000 113.771 115.700 0.118 0.000 2.548 37 S HA 0.104 4.493 4.470 -0.135 0.000 0.215 37 S C 0.733 175.430 174.600 0.161 0.000 0.976 37 S CA -0.175 58.109 58.200 0.141 0.000 0.908 37 S CB -0.644 62.659 63.200 0.171 0.000 0.781 37 S HN 0.019 nan 8.310 nan 0.000 0.519 38 I N 2.014 122.662 120.570 0.130 0.000 2.325 38 I HA 0.373 4.462 4.170 -0.135 0.000 0.291 38 I C 1.229 177.372 176.117 0.044 0.000 1.019 38 I CA -0.405 60.929 61.300 0.057 0.000 1.302 38 I CB 1.474 39.463 38.000 -0.019 0.000 1.401 38 I HN 0.254 nan 8.210 nan 0.000 0.485 39 A N 5.992 128.846 122.820 0.056 0.000 1.924 39 A HA 0.051 4.290 4.320 -0.135 0.000 0.211 39 A C 0.794 178.451 177.584 0.122 0.000 1.198 39 A CA 1.018 53.101 52.037 0.077 0.000 0.657 39 A CB 0.162 19.210 19.000 0.080 0.000 0.852 39 A HN 0.775 nan 8.150 nan 0.000 0.454 40 H N -1.522 117.545 119.070 -0.005 0.000 3.046 40 H HA 0.574 5.049 4.556 -0.135 0.000 0.361 40 H C -2.392 172.929 175.328 -0.012 0.000 1.235 40 H CA -0.406 55.644 56.048 0.003 0.000 1.146 40 H CB 1.896 31.672 29.762 0.023 0.000 1.859 40 H HN 0.002 nan 8.280 nan 0.000 0.548 41 V N 4.657 124.192 119.914 -0.632 0.000 2.623 41 V HA 0.253 4.293 4.120 -0.135 0.000 0.304 41 V C -0.897 175.006 176.094 -0.318 0.000 1.054 41 V CA -0.734 61.371 62.300 -0.324 0.000 0.882 41 V CB 1.801 33.467 31.823 -0.262 0.000 1.002 41 V HN 0.556 nan 8.190 nan 0.000 0.424 42 F N 5.929 125.801 119.950 -0.130 0.000 2.444 42 F HA 0.740 5.188 4.527 -0.131 0.000 0.342 42 F C -1.169 174.560 175.800 -0.118 0.000 1.121 42 F CA -1.165 56.816 58.000 -0.032 0.000 0.997 42 F CB 1.413 40.474 39.000 0.102 0.000 1.130 42 F HN 0.426 nan 8.300 nan 0.000 0.454 43 F N 9.756 129.117 119.950 -0.981 0.000 2.445 43 F HA 0.480 4.926 4.527 -0.135 0.000 0.348 43 F C -1.757 173.344 175.800 -1.165 0.000 1.125 43 F CA -2.978 54.514 58.000 -0.847 0.000 0.983 43 F CB 1.286 39.991 39.000 -0.492 0.000 1.198 43 F HN 0.344 nan 8.300 nan 0.000 0.436 44 P HA -0.239 nan 4.420 nan 0.000 0.217 44 P C 1.149 177.807 177.300 -1.071 0.000 1.148 44 P CA 1.725 64.140 63.100 -1.141 0.000 0.834 44 P CB -0.046 31.115 31.700 -0.899 0.000 0.783 45 F N -0.213 119.030 119.950 -1.179 0.000 2.797 45 F HA 0.063 4.511 4.527 -0.132 0.000 0.302 45 F C 1.912 177.438 175.800 -0.456 0.000 1.130 45 F CA 0.402 57.900 58.000 -0.836 0.000 1.387 45 F CB -0.652 37.544 39.000 -1.340 0.000 1.107 45 F HN -0.161 nan 8.300 nan 0.000 0.577 46 D N 0.135 120.404 120.400 -0.218 0.000 2.103 46 D HA -0.101 4.458 4.640 -0.135 0.000 0.199 46 D C 1.499 177.783 176.300 -0.026 0.000 0.978 46 D CA 1.306 55.280 54.000 -0.045 0.000 0.829 46 D CB 0.033 40.803 40.800 -0.049 0.000 0.981 46 D HN 0.196 nan 8.370 nan 0.000 0.464 47 D N -0.867 119.502 120.400 -0.051 0.000 2.714 47 D HA 0.476 5.035 4.640 -0.135 0.000 0.259 47 D C 0.773 177.109 176.300 0.060 0.000 1.242 47 D CA 0.492 54.507 54.000 0.024 0.000 1.106 47 D CB 0.263 41.095 40.800 0.054 0.000 0.931 47 D HN 0.206 nan 8.370 nan 0.000 0.231 48 G N 0.116 108.969 108.800 0.088 0.000 2.435 48 G HA2 0.147 4.026 3.960 -0.135 0.000 0.603 48 G HA3 0.147 4.026 3.960 -0.135 0.000 0.603 48 G C -1.536 173.490 174.900 0.210 0.000 1.496 48 G CA -0.852 44.344 45.100 0.160 0.000 0.896 48 G HN 0.188 nan 8.290 nan 0.000 0.657 49 F N 1.480 121.474 119.950 0.074 0.000 2.377 49 F HA 0.825 5.273 4.527 -0.131 0.000 0.328 49 F C 0.431 176.395 175.800 0.273 0.000 1.094 49 F CA -0.208 57.833 58.000 0.068 0.000 1.093 49 F CB 2.135 41.061 39.000 -0.123 0.000 1.214 49 F HN 0.482 nan 8.300 nan 0.000 0.518 50 T N 4.038 118.131 114.554 -0.767 0.000 2.840 50 T HA 0.184 4.453 4.350 -0.135 0.000 0.287 50 T C -1.583 172.665 174.700 -0.754 0.000 0.991 50 T CA -0.539 61.294 62.100 -0.445 0.000 0.964 50 T CB 0.862 69.578 68.868 -0.254 0.000 0.954 50 T HN 0.488 nan 8.240 nan 0.000 0.438 51 D N 3.967 124.244 120.400 -0.204 0.000 2.359 51 D HA 0.355 4.914 4.640 -0.135 0.000 0.230 51 D C -1.573 174.718 176.300 -0.015 0.000 1.118 51 D CA -2.443 51.552 54.000 -0.008 0.000 0.844 51 D CB 1.711 42.702 40.800 0.319 0.000 1.059 51 D HN 0.076 nan 8.370 nan 0.000 0.493 52 P HA -0.110 nan 4.420 nan 0.000 0.217 52 P C 0.521 177.825 177.300 0.007 0.000 1.148 52 P CA 0.910 63.999 63.100 -0.018 0.000 0.828 52 P CB 0.315 32.009 31.700 -0.010 0.000 0.783 53 D N -0.721 119.700 120.400 0.035 0.000 2.224 53 D HA -0.088 4.471 4.640 -0.135 0.000 0.205 53 D C 0.752 177.068 176.300 0.027 0.000 0.965 53 D CA 0.661 54.682 54.000 0.036 0.000 0.852 53 D CB -0.224 40.610 40.800 0.057 0.000 0.947 53 D HN 0.341 nan 8.370 nan 0.000 0.494 54 E N 1.121 121.338 120.200 0.028 0.000 2.257 54 E HA 0.327 4.596 4.350 -0.135 0.000 0.278 54 E C -0.194 176.391 176.600 -0.025 0.000 1.049 54 E CA -0.113 56.288 56.400 0.003 0.000 0.876 54 E CB 0.389 30.088 29.700 -0.001 0.000 1.035 54 E HN 0.010 nan 8.360 nan 0.000 0.419 55 K N 2.157 122.540 120.400 -0.028 0.000 2.221 55 K HA 0.460 4.699 4.320 -0.135 0.000 0.258 55 K C 0.302 176.875 176.600 -0.044 0.000 0.944 55 K CA 0.108 56.376 56.287 -0.031 0.000 0.823 55 K CB 0.550 33.038 32.500 -0.020 0.000 1.113 55 K HN 0.884 nan 8.250 nan 0.000 0.431 56 N N 0.620 119.292 118.700 -0.046 0.000 2.735 56 N HA -0.111 4.548 4.740 -0.135 0.000 0.248 56 N C -1.292 174.173 175.510 -0.074 0.000 1.083 56 N CA 0.798 53.817 53.050 -0.050 0.000 0.703 56 N CB -2.345 36.119 38.487 -0.038 0.000 1.005 56 N HN 0.758 nan 8.380 nan 0.000 0.550 57 P HA 0.491 nan 4.420 nan 0.000 0.265 57 P C 0.273 177.484 177.300 -0.149 0.000 1.193 57 P CA 1.249 64.246 63.100 -0.170 0.000 0.765 57 P CB 0.709 32.264 31.700 -0.243 0.000 0.823 58 E N 2.731 122.837 120.200 -0.157 0.000 2.340 58 E HA 0.463 4.732 4.350 -0.135 0.000 0.273 58 E C -0.585 175.945 176.600 -0.116 0.000 0.891 58 E CA -0.790 55.546 56.400 -0.107 0.000 0.757 58 E CB 1.083 30.744 29.700 -0.066 0.000 1.231 58 E HN 0.332 nan 8.360 nan 0.000 0.439 59 I N 1.732 122.269 120.570 -0.056 0.000 2.588 59 I HA 0.439 4.528 4.170 -0.135 0.000 0.283 59 I C 1.834 177.956 176.117 0.007 0.000 1.119 59 I CA 1.545 62.841 61.300 -0.007 0.000 1.419 59 I CB 0.254 38.298 38.000 0.073 0.000 1.394 59 I HN 1.281 nan 8.210 nan 0.000 0.562 60 G N 4.474 113.287 108.800 0.022 0.000 2.205 60 G HA2 -0.186 3.693 3.960 -0.135 0.000 0.261 60 G HA3 -0.186 3.693 3.960 -0.135 0.000 0.261 60 G C 0.612 175.507 174.900 -0.008 0.000 0.980 60 G CA 0.100 45.211 45.100 0.018 0.000 0.632 60 G HN 1.026 nan 8.290 nan 0.000 0.533 61 G N -0.523 108.256 108.800 -0.035 0.000 2.522 61 G HA2 0.582 4.461 3.960 -0.135 0.000 0.304 61 G HA3 0.582 4.461 3.960 -0.135 0.000 0.304 61 G C 0.300 175.173 174.900 -0.046 0.000 1.210 61 G CA -0.727 44.348 45.100 -0.042 0.000 0.960 61 G HN 0.367 nan 8.290 nan 0.000 0.497 62 I N 1.122 121.671 120.570 -0.036 0.000 2.668 62 I HA 0.125 4.215 4.170 -0.135 0.000 0.285 62 I C 0.340 176.431 176.117 -0.044 0.000 1.168 62 I CA 0.189 61.475 61.300 -0.022 0.000 1.424 62 I CB 0.172 38.164 38.000 -0.013 0.000 1.377 62 I HN 0.252 nan 8.210 nan 0.000 0.560 63 R N 4.033 124.524 120.500 -0.015 0.000 2.787 63 R HA 0.414 4.673 4.340 -0.135 0.000 0.271 63 R C -0.010 176.342 176.300 0.087 0.000 0.993 63 R CA -0.810 55.276 56.100 -0.022 0.000 0.993 63 R CB 1.428 31.716 30.300 -0.020 0.000 1.155 63 R HN 0.696 nan 8.270 nan 0.000 0.486 64 S N 0.285 116.061 115.700 0.127 0.000 2.579 64 S HA 0.019 4.408 4.470 -0.135 0.000 0.275 64 S C 1.222 175.943 174.600 0.201 0.000 1.345 64 S CA -0.489 57.804 58.200 0.155 0.000 1.031 64 S CB 0.661 63.965 63.200 0.173 0.000 0.892 64 S HN 0.611 nan 8.310 nan 0.000 0.529 65 M N 2.527 122.205 119.600 0.130 0.000 2.159 65 M HA -0.007 4.392 4.480 -0.135 0.000 0.263 65 M C 1.683 178.042 176.300 0.099 0.000 1.063 65 M CA 1.356 56.714 55.300 0.096 0.000 1.110 65 M CB -0.974 31.656 32.600 0.051 0.000 1.374 65 M HN 0.682 nan 8.290 nan 0.000 0.411 66 V N -1.227 118.765 119.914 0.131 0.000 2.343 66 V HA -0.285 3.754 4.120 -0.135 0.000 0.247 66 V C 2.001 178.170 176.094 0.124 0.000 1.051 66 V CA 2.068 64.434 62.300 0.110 0.000 1.036 66 V CB -1.073 30.860 31.823 0.183 0.000 0.654 66 V HN 0.777 nan 8.190 nan 0.000 0.451 67 W N 1.151 122.537 121.300 0.144 0.000 2.358 67 W HA -0.148 4.434 4.660 -0.130 0.000 0.303 67 W C 2.686 179.250 176.519 0.076 0.000 1.208 67 W CA 1.658 59.135 57.345 0.220 0.000 1.274 67 W CB -0.155 29.439 29.460 0.223 0.000 1.138 67 W HN 0.040 nan 8.180 nan 0.000 0.515 68 R N 0.073 120.720 120.500 0.245 0.000 2.083 68 R HA -0.184 4.075 4.340 -0.135 0.000 0.237 68 R C 1.870 178.087 176.300 -0.138 0.000 1.137 68 R CA 1.929 58.059 56.100 0.050 0.000 0.951 68 R CB -0.795 29.584 30.300 0.131 0.000 0.851 68 R HN 0.142 nan 8.270 nan 0.000 0.434 69 D N 0.419 120.753 120.400 -0.109 0.000 2.097 69 D HA -0.134 4.425 4.640 -0.135 0.000 0.195 69 D C 1.863 178.036 176.300 -0.213 0.000 0.989 69 D CA 1.604 55.536 54.000 -0.115 0.000 0.827 69 D CB -0.307 40.436 40.800 -0.096 0.000 0.966 69 D HN 0.256 nan 8.370 nan 0.000 0.456 70 A N 0.405 122.974 122.820 -0.419 0.000 1.908 70 A HA -0.177 4.062 4.320 -0.135 0.000 0.218 70 A C 2.394 179.684 177.584 -0.489 0.000 1.181 70 A CA 2.261 53.931 52.037 -0.612 0.000 0.627 70 A CB -0.888 17.311 19.000 -1.334 0.000 0.818 70 A HN 0.234 nan 8.150 nan 0.000 0.445 71 T N -1.801 112.399 114.554 -0.591 0.000 2.812 71 T HA -0.115 4.154 4.350 -0.135 0.000 0.264 71 T C 1.821 176.338 174.700 -0.306 0.000 1.042 71 T CA 1.500 63.264 62.100 -0.561 0.000 1.140 71 T CB -0.422 67.793 68.868 -1.090 0.000 0.870 71 T HN 0.552 nan 8.240 nan 0.000 0.445 72 Y N 2.089 122.174 120.300 -0.359 0.000 2.145 72 Y HA -0.192 4.276 4.550 -0.137 0.000 0.286 72 Y C 2.685 178.450 175.900 -0.224 0.000 1.145 72 Y CA 1.691 59.637 58.100 -0.256 0.000 1.148 72 Y CB -0.475 37.856 38.460 -0.214 0.000 0.981 72 Y HN 0.061 nan 8.280 nan 0.000 0.507 73 Q N 0.703 120.376 119.800 -0.211 0.000 2.170 73 Q HA -0.170 4.089 4.340 -0.135 0.000 0.203 73 Q C 1.793 177.619 176.000 -0.289 0.000 0.976 73 Q CA 1.928 57.564 55.803 -0.278 0.000 0.858 73 Q CB -0.509 28.123 28.738 -0.177 0.000 0.907 73 Q HN 0.456 nan 8.270 nan 0.000 0.433 74 N N 0.569 119.124 118.700 -0.242 0.000 2.166 74 N HA -0.128 4.531 4.740 -0.135 0.000 0.186 74 N C 0.966 176.369 175.510 -0.177 0.000 1.019 74 N CA 1.461 54.404 53.050 -0.178 0.000 0.856 74 N CB -0.235 38.206 38.487 -0.076 0.000 0.993 74 N HN 0.341 nan 8.380 nan 0.000 0.426 75 D N 0.624 120.926 120.400 -0.162 0.000 2.117 75 D HA -0.019 4.540 4.640 -0.135 0.000 0.198 75 D C 2.151 178.277 176.300 -0.290 0.000 0.982 75 D CA 0.372 54.339 54.000 -0.054 0.000 0.828 75 D CB -0.199 40.555 40.800 -0.078 0.000 0.967 75 D HN 0.228 nan 8.370 nan 0.000 0.464 76 L N 0.472 121.391 121.223 -0.505 0.000 2.093 76 L HA -0.121 4.138 4.340 -0.135 0.000 0.208 76 L C 2.399 179.031 176.870 -0.397 0.000 1.085 76 L CA 1.037 55.525 54.840 -0.586 0.000 0.755 76 L CB -0.682 40.985 42.059 -0.653 0.000 0.904 76 L HN 0.028 nan 8.230 nan 0.000 0.435 77 T N -0.084 114.262 114.554 -0.347 0.000 2.720 77 T HA -0.142 4.127 4.350 -0.135 0.000 0.268 77 T C 1.825 176.303 174.700 -0.371 0.000 1.037 77 T CA 1.455 63.371 62.100 -0.306 0.000 1.144 77 T CB -0.451 68.242 68.868 -0.293 0.000 0.864 77 T HN 0.571 nan 8.240 nan 0.000 0.444 78 G N 1.047 109.533 108.800 -0.523 0.000 2.418 78 G HA2 -0.137 3.742 3.960 -0.135 0.000 0.217 78 G HA3 -0.137 3.742 3.960 -0.135 0.000 0.217 78 G C 1.534 176.325 174.900 -0.182 0.000 1.158 78 G CA 0.466 45.223 45.100 -0.573 0.000 0.771 78 G HN 0.491 nan 8.290 nan 0.000 0.545 79 I N 0.697 121.050 120.570 -0.361 0.000 2.315 79 I HA -0.162 3.927 4.170 -0.135 0.000 0.248 79 I C 3.016 179.037 176.117 -0.159 0.000 1.117 79 I CA 1.246 62.306 61.300 -0.400 0.000 1.404 79 I CB -0.158 37.514 38.000 -0.548 0.000 1.071 79 I HN 0.286 nan 8.210 nan 0.000 0.419 80 S N 1.176 116.783 115.700 -0.154 0.000 2.368 80 S HA -0.173 4.216 4.470 -0.135 0.000 0.225 80 S C 1.828 176.387 174.600 -0.069 0.000 1.030 80 S CA 1.682 59.834 58.200 -0.079 0.000 0.999 80 S CB -0.250 62.897 63.200 -0.089 0.000 0.844 80 S HN 0.414 nan 8.310 nan 0.000 0.459 81 N N 1.851 120.488 118.700 -0.106 0.000 2.331 81 N HA 0.150 4.809 4.740 -0.135 0.000 0.180 81 N C 0.640 176.135 175.510 -0.026 0.000 1.019 81 N CA 0.795 53.791 53.050 -0.088 0.000 0.881 81 N CB -0.779 37.614 38.487 -0.157 0.000 0.972 81 N HN 0.512 nan 8.380 nan 0.000 0.435 82 A N 0.471 123.298 122.820 0.011 0.000 2.445 82 A HA 0.252 4.492 4.320 -0.135 0.000 0.242 82 A C 1.351 178.981 177.584 0.076 0.000 1.075 82 A CA 0.213 52.298 52.037 0.080 0.000 0.777 82 A CB 0.199 19.291 19.000 0.152 0.000 1.013 82 A HN 0.370 nan 8.150 nan 0.000 0.493 83 T N -2.451 112.161 114.554 0.097 0.000 3.037 83 T HA 0.268 4.537 4.350 -0.135 0.000 0.251 83 T C 0.563 175.351 174.700 0.148 0.000 1.079 83 T CA 0.592 62.757 62.100 0.107 0.000 1.067 83 T CB -1.256 67.678 68.868 0.110 0.000 0.948 83 T HN 1.703 nan 8.240 nan 0.000 0.496 84 C N -0.656 118.746 119.300 0.169 0.000 3.307 84 C HA 0.885 5.264 4.460 -0.135 0.000 0.333 84 C C 0.030 175.151 174.990 0.219 0.000 1.291 84 C CA -0.847 58.303 59.018 0.220 0.000 1.273 84 C CB 1.266 29.197 27.740 0.318 0.000 1.580 84 C HN 0.521 nan 8.230 nan 0.000 0.481 85 G N 0.453 109.414 108.800 0.269 0.000 2.416 85 G HA2 0.681 4.560 3.960 -0.135 0.000 0.329 85 G HA3 0.681 4.560 3.960 -0.135 0.000 0.329 85 G C -1.404 173.607 174.900 0.186 0.000 1.173 85 G CA -0.604 44.646 45.100 0.251 0.000 0.929 85 G HN 1.297 nan 8.290 nan 0.000 0.475 86 V N 2.001 121.866 119.914 -0.082 0.000 2.443 86 V HA 0.444 4.483 4.120 -0.135 0.000 0.293 86 V C -1.138 174.836 176.094 -0.199 0.000 1.021 86 V CA -0.599 61.708 62.300 0.011 0.000 0.848 86 V CB 0.935 32.787 31.823 0.049 0.000 0.998 86 V HN 0.598 nan 8.190 nan 0.000 0.424 87 F N 4.986 125.055 119.950 0.197 0.000 2.426 87 F HA 0.526 4.969 4.527 -0.140 0.000 0.348 87 F C -0.108 175.855 175.800 0.271 0.000 1.124 87 F CA -0.879 57.270 58.000 0.249 0.000 1.008 87 F CB 1.714 40.867 39.000 0.254 0.000 1.139 87 F HN 0.198 nan 8.300 nan 0.000 0.452 88 L N 5.250 126.733 121.223 0.433 0.000 2.404 88 L HA 0.093 4.352 4.340 -0.135 0.000 0.277 88 L C -0.658 176.522 176.870 0.516 0.000 1.184 88 L CA -0.555 54.565 54.840 0.468 0.000 1.013 88 L CB -1.431 40.847 42.059 0.365 0.000 1.318 88 L HN 0.435 nan 8.230 nan 0.000 0.435 89 Y N 2.343 122.843 120.300 0.334 0.000 2.452 89 Y HA 0.129 4.599 4.550 -0.134 0.000 0.348 89 Y C 0.753 176.814 175.900 0.268 0.000 0.985 89 Y CA -0.417 57.841 58.100 0.263 0.000 1.214 89 Y CB 0.415 38.968 38.460 0.156 0.000 1.136 89 Y HN 0.474 nan 8.280 nan 0.000 0.523 90 D N 6.443 126.853 120.400 0.017 0.000 2.344 90 D HA 0.003 4.562 4.640 -0.135 0.000 0.253 90 D C 0.693 176.962 176.300 -0.051 0.000 1.255 90 D CA 0.009 54.038 54.000 0.047 0.000 0.894 90 D CB 0.852 41.668 40.800 0.026 0.000 1.067 90 D HN 0.619 nan 8.370 nan 0.000 0.492 91 M N 2.442 122.106 119.600 0.107 0.000 2.619 91 M HA -0.046 4.353 4.480 -0.135 0.000 0.251 91 M C 0.688 177.044 176.300 0.094 0.000 1.106 91 M CA 0.529 55.907 55.300 0.131 0.000 1.086 91 M CB -0.162 32.571 32.600 0.221 0.000 1.465 91 M HN 0.328 nan 8.290 nan 0.000 0.506 92 D N -0.173 120.273 120.400 0.077 0.000 2.216 92 D HA -0.003 4.556 4.640 -0.135 0.000 0.208 92 D C 0.690 177.000 176.300 0.017 0.000 0.960 92 D CA 0.811 54.840 54.000 0.048 0.000 0.861 92 D CB 0.279 41.128 40.800 0.082 0.000 0.985 92 D HN 0.217 nan 8.370 nan 0.000 0.493 93 Q N 0.833 120.639 119.800 0.011 0.000 2.464 93 Q HA 0.314 4.573 4.340 -0.135 0.000 0.256 93 Q C -1.108 174.872 176.000 -0.033 0.000 1.020 93 Q CA -0.199 55.602 55.803 -0.003 0.000 0.716 93 Q CB 0.860 29.604 28.738 0.010 0.000 1.230 93 Q HN 0.027 nan 8.270 nan 0.000 0.494 94 L N 2.300 123.500 121.223 -0.040 0.000 2.540 94 L HA 0.121 4.380 4.340 -0.135 0.000 0.276 94 L C 0.158 177.002 176.870 -0.043 0.000 1.212 94 L CA 0.272 55.061 54.840 -0.085 0.000 0.893 94 L CB 0.318 42.381 42.059 0.008 0.000 1.138 94 L HN 0.607 nan 8.230 nan 0.000 0.491 95 D N 1.806 122.164 120.400 -0.070 0.000 2.392 95 D HA 0.076 4.635 4.640 -0.135 0.000 0.228 95 D C 0.763 177.140 176.300 0.129 0.000 1.074 95 D CA -0.574 53.465 54.000 0.064 0.000 0.838 95 D CB 1.035 41.920 40.800 0.142 0.000 1.067 95 D HN 0.499 nan 8.370 nan 0.000 0.511 96 D N 2.259 122.737 120.400 0.131 0.000 2.263 96 D HA -0.099 4.460 4.640 -0.135 0.000 0.208 96 D C 1.884 178.317 176.300 0.222 0.000 0.971 96 D CA 0.877 54.977 54.000 0.167 0.000 0.867 96 D CB -0.559 40.318 40.800 0.129 0.000 0.929 96 D HN 0.515 nan 8.370 nan 0.000 0.492 97 G N 0.215 109.145 108.800 0.217 0.000 2.402 97 G HA2 -0.230 3.649 3.960 -0.135 0.000 0.216 97 G HA3 -0.230 3.649 3.960 -0.135 0.000 0.216 97 G C 1.823 176.927 174.900 0.340 0.000 1.162 97 G CA 0.897 46.139 45.100 0.238 0.000 0.777 97 G HN 0.352 nan 8.290 nan 0.000 0.539 98 S N 0.963 116.879 115.700 0.361 0.000 2.368 98 S HA 0.050 4.439 4.470 -0.135 0.000 0.224 98 S C 2.792 177.520 174.600 0.214 0.000 1.029 98 S CA 1.080 59.534 58.200 0.423 0.000 0.988 98 S CB -0.330 63.183 63.200 0.521 0.000 0.838 98 S HN 0.558 nan 8.310 nan 0.000 0.462 99 A N 0.914 123.891 122.820 0.263 0.000 1.902 99 A HA -0.077 4.162 4.320 -0.135 0.000 0.217 99 A C 1.892 179.552 177.584 0.126 0.000 1.181 99 A CA 1.382 53.514 52.037 0.158 0.000 0.623 99 A CB -0.875 18.252 19.000 0.212 0.000 0.818 99 A HN 0.535 nan 8.150 nan 0.000 0.443 100 F N 1.000 120.997 119.950 0.079 0.000 2.134 100 F HA -0.188 4.269 4.527 -0.117 0.000 0.299 100 F C 2.169 178.027 175.800 0.097 0.000 1.097 100 F CA 2.251 60.310 58.000 0.099 0.000 1.264 100 F CB -0.144 38.937 39.000 0.134 0.000 1.001 100 F HN 0.357 nan 8.300 nan 0.000 0.479 101 E N 0.540 120.962 120.200 0.370 0.000 2.106 101 E HA -0.175 4.094 4.350 -0.135 0.000 0.192 101 E C 2.310 178.920 176.600 0.017 0.000 0.984 101 E CA 1.486 58.037 56.400 0.252 0.000 0.806 101 E CB -0.189 29.798 29.700 0.479 0.000 0.750 101 E HN 0.518 nan 8.360 nan 0.000 0.458 102 I N 0.952 121.351 120.570 -0.286 0.000 2.179 102 I HA -0.181 3.908 4.170 -0.135 0.000 0.242 102 I C 2.576 178.587 176.117 -0.178 0.000 1.088 102 I CA 1.230 62.284 61.300 -0.410 0.000 1.357 102 I CB -0.586 37.076 38.000 -0.565 0.000 1.051 102 I HN 0.169 nan 8.210 nan 0.000 0.409 103 G N 0.396 109.098 108.800 -0.163 0.000 2.418 103 G HA2 -0.297 3.583 3.960 -0.135 0.000 0.217 103 G HA3 -0.297 3.583 3.960 -0.135 0.000 0.217 103 G C 1.666 176.461 174.900 -0.174 0.000 1.158 103 G CA 0.448 45.445 45.100 -0.171 0.000 0.771 103 G HN 0.295 nan 8.290 nan 0.000 0.545 104 F N 0.949 120.697 119.950 -0.337 0.000 2.095 104 F HA -0.041 4.462 4.527 -0.040 0.000 0.298 104 F C 2.897 178.577 175.800 -0.200 0.000 1.104 104 F CA 1.660 59.472 58.000 -0.312 0.000 1.232 104 F CB 0.002 38.805 39.000 -0.328 0.000 0.987 104 F HN 0.040 nan 8.300 nan 0.000 0.475 105 M N -0.690 118.986 119.600 0.127 0.000 2.159 105 M HA -0.183 4.216 4.480 -0.135 0.000 0.263 105 M C 2.135 178.422 176.300 -0.021 0.000 1.063 105 M CA 1.231 56.580 55.300 0.081 0.000 1.110 105 M CB -0.403 32.277 32.600 0.133 0.000 1.374 105 M HN -0.013 nan 8.290 nan 0.000 0.411 106 R N 0.394 120.851 120.500 -0.073 0.000 2.092 106 R HA 0.025 4.284 4.340 -0.135 0.000 0.231 106 R C 2.225 178.381 176.300 -0.239 0.000 1.119 106 R CA 1.469 57.501 56.100 -0.114 0.000 0.970 106 R CB -1.168 29.064 30.300 -0.113 0.000 0.864 106 R HN 0.400 nan 8.270 nan 0.000 0.440 107 A N 0.645 123.291 122.820 -0.289 0.000 1.972 107 A HA -0.089 4.150 4.320 -0.135 0.000 0.219 107 A C 2.004 179.298 177.584 -0.483 0.000 1.169 107 A CA 1.241 53.036 52.037 -0.403 0.000 0.635 107 A CB -0.349 18.400 19.000 -0.418 0.000 0.810 107 A HN 0.213 nan 8.150 nan 0.000 0.446 108 M N -1.849 117.561 119.600 -0.317 0.000 2.628 108 M HA 0.079 4.478 4.480 -0.135 0.000 0.232 108 M C 0.138 176.408 176.300 -0.050 0.000 1.128 108 M CA 0.466 55.660 55.300 -0.176 0.000 1.040 108 M CB -0.306 32.257 32.600 -0.062 0.000 1.608 108 M HN 0.650 nan 8.290 nan 0.000 0.507 109 H N -1.410 117.638 119.070 -0.038 0.000 3.080 109 H HA -0.147 4.328 4.556 -0.135 0.000 0.254 109 H C -0.328 175.007 175.328 0.012 0.000 1.179 109 H CA 0.574 56.613 56.048 -0.016 0.000 1.144 109 H CB -1.613 28.138 29.762 -0.018 0.000 1.261 109 H HN 0.380 nan 8.280 nan 0.000 0.333 110 K N 2.040 122.499 120.400 0.098 0.000 2.144 110 K HA 0.248 4.487 4.320 -0.135 0.000 0.270 110 K C -2.225 174.446 176.600 0.118 0.000 1.005 110 K CA -1.614 54.739 56.287 0.110 0.000 0.932 110 K CB 0.795 33.358 32.500 0.105 0.000 1.021 110 K HN 0.017 nan 8.250 nan 0.000 0.462 111 P HA 0.066 nan 4.420 nan 0.000 0.275 111 P C -0.767 176.646 177.300 0.188 0.000 1.228 111 P CA -0.278 62.912 63.100 0.151 0.000 0.786 111 P CB 0.845 32.648 31.700 0.172 0.000 0.927 112 V N 4.437 124.452 119.914 0.168 0.000 2.483 112 V HA 0.251 4.290 4.120 -0.135 0.000 0.297 112 V C 0.220 176.419 176.094 0.174 0.000 1.027 112 V CA -0.678 61.756 62.300 0.224 0.000 0.855 112 V CB 1.718 33.638 31.823 0.162 0.000 0.995 112 V HN 0.379 nan 8.190 nan 0.000 0.424 113 I N 5.718 126.418 120.570 0.217 0.000 2.304 113 I HA 0.356 4.445 4.170 -0.135 0.000 0.291 113 I C -0.174 176.028 176.117 0.143 0.000 1.018 113 I CA -0.387 60.974 61.300 0.101 0.000 1.260 113 I CB 1.242 39.276 38.000 0.057 0.000 1.390 113 I HN 0.436 nan 8.210 nan 0.000 0.475 114 L N 8.096 129.344 121.223 0.041 0.000 2.307 114 L HA 0.461 4.720 4.340 -0.135 0.000 0.282 114 L C -0.299 176.561 176.870 -0.017 0.000 1.051 114 L CA -0.089 54.762 54.840 0.019 0.000 0.804 114 L CB 1.453 43.433 42.059 -0.132 0.000 1.197 114 L HN 0.328 nan 8.230 nan 0.000 0.431 115 V N 7.010 126.936 119.914 0.020 0.000 2.320 115 V HA 0.361 4.400 4.120 -0.135 0.000 0.268 115 V C -2.218 173.737 176.094 -0.232 0.000 1.021 115 V CA -1.182 61.033 62.300 -0.142 0.000 0.813 115 V CB 0.948 32.707 31.823 -0.107 0.000 1.054 115 V HN 0.697 nan 8.190 nan 0.000 0.444 116 P HA 0.401 nan 4.420 nan 0.000 0.275 116 P C -1.137 175.937 177.300 -0.378 0.000 1.228 116 P CA -0.093 62.954 63.100 -0.087 0.000 0.786 116 P CB 1.089 32.804 31.700 0.025 0.000 0.927 117 F N 0.197 120.196 119.950 0.081 0.000 2.556 117 F HA 0.463 4.909 4.527 -0.136 0.000 0.314 117 F C 0.303 176.150 175.800 0.080 0.000 1.106 117 F CA -0.065 57.956 58.000 0.035 0.000 0.911 117 F CB 2.420 41.408 39.000 -0.020 0.000 1.190 117 F HN 0.120 nan 8.300 nan 0.000 0.448 118 T N 0.943 115.664 114.554 0.278 0.000 2.952 118 T HA 0.477 4.746 4.350 -0.135 0.000 0.305 118 T C 0.415 175.239 174.700 0.206 0.000 1.064 118 T CA -0.391 61.849 62.100 0.234 0.000 1.008 118 T CB 1.734 70.726 68.868 0.207 0.000 1.078 118 T HN 0.694 nan 8.240 nan 0.000 0.459 119 E N 0.537 120.873 120.200 0.228 0.000 2.489 119 E HA 0.068 4.337 4.350 -0.135 0.000 0.193 119 E C -0.021 176.474 176.600 -0.175 0.000 1.057 119 E CA 0.623 57.045 56.400 0.036 0.000 0.866 119 E CB -0.289 29.397 29.700 -0.024 0.000 0.916 119 E HN 0.786 nan 8.360 nan 0.000 0.500 120 H N -0.595 118.509 119.070 0.056 0.000 2.348 120 H HA 0.321 4.796 4.556 -0.135 0.000 0.232 120 H C -2.148 173.205 175.328 0.041 0.000 1.419 120 H CA -2.502 53.572 56.048 0.042 0.000 1.416 120 H CB 1.275 31.059 29.762 0.037 0.000 1.510 120 H HN 0.107 nan 8.280 nan 0.000 0.507 121 P HA -0.195 nan 4.420 nan 0.000 0.226 121 P C 1.502 178.835 177.300 0.054 0.000 1.146 121 P CA 1.038 64.180 63.100 0.071 0.000 0.773 121 P CB 0.526 32.253 31.700 0.045 0.000 0.772 122 E N -0.169 120.072 120.200 0.068 0.000 2.276 122 E HA -0.006 4.263 4.350 -0.135 0.000 0.193 122 E C 0.472 177.101 176.600 0.049 0.000 0.983 122 E CA 0.568 56.997 56.400 0.048 0.000 0.861 122 E CB -0.424 29.303 29.700 0.045 0.000 0.817 122 E HN 0.164 nan 8.360 nan 0.000 0.485 123 K N 1.864 122.310 120.400 0.077 0.000 2.234 123 K HA 0.011 4.250 4.320 -0.135 0.000 0.251 123 K C 0.392 177.010 176.600 0.030 0.000 1.011 123 K CA 0.058 56.375 56.287 0.050 0.000 0.889 123 K CB 0.324 32.850 32.500 0.043 0.000 1.011 123 K HN 0.248 nan 8.250 nan 0.000 0.505 124 E N 1.690 121.902 120.200 0.020 0.000 2.442 124 E HA -0.065 4.204 4.350 -0.135 0.000 0.262 124 E C -0.795 175.823 176.600 0.030 0.000 1.004 124 E CA 0.274 56.684 56.400 0.016 0.000 0.928 124 E CB 0.342 30.054 29.700 0.021 0.000 0.937 124 E HN 0.188 nan 8.360 nan 0.000 0.446 125 K N 3.450 123.842 120.400 -0.013 0.000 2.266 125 K HA 0.157 4.396 4.320 -0.135 0.000 0.274 125 K C -0.426 176.251 176.600 0.128 0.000 1.090 125 K CA -0.396 55.858 56.287 -0.056 0.000 0.925 125 K CB 0.627 32.877 32.500 -0.417 0.000 1.225 125 K HN 0.541 nan 8.250 nan 0.000 0.458 126 K N 2.391 122.985 120.400 0.324 0.000 2.426 126 K HA 0.607 4.846 4.320 -0.135 0.000 0.251 126 K C -0.974 175.906 176.600 0.466 0.000 0.941 126 K CA -0.911 55.618 56.287 0.403 0.000 0.808 126 K CB 2.379 35.097 32.500 0.365 0.000 1.265 126 K HN 0.330 nan 8.250 nan 0.000 0.432 127 M N 2.197 121.956 119.600 0.265 0.000 2.484 127 M HA 0.280 4.679 4.480 -0.135 0.000 0.289 127 M C -1.626 174.375 176.300 -0.498 0.000 1.206 127 M CA -0.737 54.539 55.300 -0.039 0.000 0.892 127 M CB 2.566 35.038 32.600 -0.213 0.000 1.712 127 M HN 0.922 nan 8.290 nan 0.000 0.462 128 N N 1.757 120.088 118.700 -0.616 0.000 2.492 128 N HA 0.078 4.737 4.740 -0.135 0.000 0.262 128 N C 0.740 176.007 175.510 -0.404 0.000 1.202 128 N CA -0.208 52.386 53.050 -0.760 0.000 0.926 128 N CB 0.900 39.170 38.487 -0.362 0.000 1.078 128 N HN 0.704 nan 8.380 nan 0.000 0.454 129 L N 4.048 125.069 121.223 -0.337 0.000 2.021 129 L HA -0.228 4.031 4.340 -0.135 0.000 0.215 129 L C 1.711 178.488 176.870 -0.156 0.000 1.074 129 L CA 1.819 56.545 54.840 -0.191 0.000 0.760 129 L CB -0.399 41.584 42.059 -0.126 0.000 0.889 129 L HN 0.758 nan 8.230 nan 0.000 0.433 130 M N -1.085 118.427 119.600 -0.146 0.000 2.159 130 M HA -0.167 4.232 4.480 -0.135 0.000 0.263 130 M C 2.257 178.465 176.300 -0.154 0.000 1.063 130 M CA 1.418 56.643 55.300 -0.125 0.000 1.110 130 M CB -1.222 31.319 32.600 -0.098 0.000 1.374 130 M HN 0.241 nan 8.290 nan 0.000 0.411 131 I N 0.318 120.774 120.570 -0.190 0.000 2.286 131 I HA -0.100 3.989 4.170 -0.135 0.000 0.245 131 I C 2.621 178.588 176.117 -0.250 0.000 1.104 131 I CA 1.239 62.387 61.300 -0.254 0.000 1.397 131 I CB -1.719 36.088 38.000 -0.321 0.000 1.072 131 I HN 0.163 nan 8.210 nan 0.000 0.417 132 A N -0.134 122.548 122.820 -0.232 0.000 1.972 132 A HA -0.237 4.002 4.320 -0.135 0.000 0.219 132 A C 2.244 179.744 177.584 -0.140 0.000 1.169 132 A CA 1.734 53.650 52.037 -0.202 0.000 0.635 132 A CB -0.420 18.476 19.000 -0.173 0.000 0.810 132 A HN 0.397 nan 8.150 nan 0.000 0.446 133 Q N -1.235 118.491 119.800 -0.122 0.000 2.392 133 Q HA 0.194 4.453 4.340 -0.135 0.000 0.219 133 Q C 1.870 177.819 176.000 -0.085 0.000 0.895 133 Q CA 1.020 56.772 55.803 -0.086 0.000 0.929 133 Q CB -0.349 28.346 28.738 -0.072 0.000 1.077 133 Q HN 0.496 nan 8.270 nan 0.000 0.532 134 G N 0.105 108.838 108.800 -0.111 0.000 2.394 134 G HA2 -0.044 3.835 3.960 -0.135 0.000 0.215 134 G HA3 -0.044 3.835 3.960 -0.135 0.000 0.215 134 G C 0.474 175.318 174.900 -0.093 0.000 1.165 134 G CA 0.730 45.766 45.100 -0.107 0.000 0.784 134 G HN 0.308 nan 8.290 nan 0.000 0.535 135 V N -0.013 119.830 119.914 -0.118 0.000 2.843 135 V HA 0.474 4.513 4.120 -0.135 0.000 0.305 135 V C 1.306 177.374 176.094 -0.042 0.000 1.065 135 V CA 0.864 63.113 62.300 -0.085 0.000 1.116 135 V CB 1.112 32.859 31.823 -0.126 0.000 0.968 135 V HN 0.297 nan 8.190 nan 0.000 0.487 136 T N 0.110 114.664 114.554 -0.000 0.000 3.023 136 T HA 0.226 4.495 4.350 -0.135 0.000 0.249 136 T C 0.718 175.434 174.700 0.026 0.000 1.050 136 T CA 0.639 62.752 62.100 0.022 0.000 1.088 136 T CB -0.022 68.879 68.868 0.055 0.000 0.946 136 T HN 0.815 nan 8.240 nan 0.000 0.480 137 T N 1.702 116.265 114.554 0.016 0.000 2.991 137 T HA 0.634 4.903 4.350 -0.135 0.000 0.303 137 T C -1.349 173.321 174.700 -0.050 0.000 1.015 137 T CA -0.601 61.496 62.100 -0.004 0.000 1.007 137 T CB 2.182 71.048 68.868 -0.003 0.000 1.034 137 T HN 0.366 nan 8.240 nan 0.000 0.446 138 I N 3.721 124.261 120.570 -0.050 0.000 2.493 138 I HA 0.668 4.757 4.170 -0.135 0.000 0.298 138 I C -1.411 174.668 176.117 -0.064 0.000 0.998 138 I CA -1.361 59.900 61.300 -0.066 0.000 1.137 138 I CB 0.933 38.900 38.000 -0.056 0.000 1.310 138 I HN 0.646 nan 8.210 nan 0.000 0.445 139 I N 6.171 126.692 120.570 -0.083 0.000 2.497 139 I HA 0.189 4.278 4.170 -0.135 0.000 0.284 139 I C -0.973 175.084 176.117 -0.100 0.000 1.060 139 I CA -0.596 60.660 61.300 -0.074 0.000 1.071 139 I CB 1.752 39.697 38.000 -0.091 0.000 1.216 139 I HN 0.535 nan 8.210 nan 0.000 0.442 140 D N 4.326 124.683 120.400 -0.073 0.000 2.450 140 D HA 0.110 4.670 4.640 -0.135 0.000 0.247 140 D C 1.362 177.512 176.300 -0.250 0.000 1.162 140 D CA 0.654 54.577 54.000 -0.128 0.000 0.879 140 D CB 1.474 42.249 40.800 -0.042 0.000 1.163 140 D HN 0.678 nan 8.370 nan 0.000 0.472 141 G N 3.632 112.064 108.800 -0.612 0.000 2.421 141 G HA2 -0.235 3.644 3.960 -0.135 0.000 0.217 141 G HA3 -0.235 3.644 3.960 -0.135 0.000 0.217 141 G C 1.363 176.019 174.900 -0.406 0.000 1.143 141 G CA 0.030 44.476 45.100 -1.090 0.000 0.784 141 G HN 0.516 nan 8.290 nan 0.000 0.541 142 N N 0.267 118.833 118.700 -0.223 0.000 2.396 142 N HA -0.077 4.582 4.740 -0.135 0.000 0.180 142 N C 2.010 177.565 175.510 0.076 0.000 1.028 142 N CA 1.769 54.846 53.050 0.046 0.000 0.893 142 N CB 0.119 38.638 38.487 0.054 0.000 0.967 142 N HN 0.540 nan 8.380 nan 0.000 0.440 143 T N -4.193 110.387 114.554 0.042 0.000 3.080 143 T HA 0.287 4.556 4.350 -0.135 0.000 0.280 143 T C 0.760 175.507 174.700 0.078 0.000 0.926 143 T CA -0.348 61.792 62.100 0.065 0.000 0.883 143 T CB 0.351 69.243 68.868 0.040 0.000 1.194 143 T HN -0.001 nan 8.240 nan 0.000 0.541 144 E N -0.197 120.051 120.200 0.080 0.000 2.759 144 E HA 0.307 4.576 4.350 -0.135 0.000 0.220 144 E C 0.459 177.169 176.600 0.183 0.000 0.974 144 E CA -0.435 56.023 56.400 0.098 0.000 1.148 144 E CB 0.300 30.031 29.700 0.051 0.000 1.059 144 E HN 0.152 nan 8.360 nan 0.000 0.493 145 F N 3.103 123.071 119.950 0.029 0.000 2.063 145 F HA -0.293 4.153 4.527 -0.136 0.000 0.297 145 F C 1.736 177.581 175.800 0.076 0.000 1.099 145 F CA 1.986 60.030 58.000 0.074 0.000 1.220 145 F CB -0.280 38.819 39.000 0.165 0.000 0.972 145 F HN 0.070 nan 8.300 nan 0.000 0.487 146 E N -0.022 120.301 120.200 0.205 0.000 2.273 146 E HA -0.259 4.010 4.350 -0.135 0.000 0.198 146 E C 1.776 178.423 176.600 0.078 0.000 1.002 146 E CA 1.401 57.833 56.400 0.054 0.000 0.828 146 E CB -0.334 29.392 29.700 0.042 0.000 0.747 146 E HN 0.587 nan 8.360 nan 0.000 0.491 147 K N 0.747 121.217 120.400 0.117 0.000 2.555 147 K HA -0.026 4.213 4.320 -0.135 0.000 0.193 147 K C 1.717 178.403 176.600 0.142 0.000 1.032 147 K CA 0.475 56.828 56.287 0.110 0.000 1.004 147 K CB -0.039 32.520 32.500 0.100 0.000 0.804 147 K HN 0.141 nan 8.250 nan 0.000 0.496 148 L N 0.894 122.218 121.223 0.169 0.000 2.275 148 L HA -0.077 4.182 4.340 -0.135 0.000 0.215 148 L C 2.541 179.562 176.870 0.252 0.000 1.119 148 L CA 0.819 55.807 54.840 0.246 0.000 0.790 148 L CB -0.419 41.801 42.059 0.267 0.000 0.919 148 L HN 0.353 nan 8.230 nan 0.000 0.443 149 A N -0.629 122.275 122.820 0.141 0.000 2.066 149 A HA -0.130 4.109 4.320 -0.135 0.000 0.218 149 A C 1.629 179.286 177.584 0.120 0.000 1.157 149 A CA 1.394 53.495 52.037 0.108 0.000 0.670 149 A CB -0.107 18.918 19.000 0.041 0.000 0.804 149 A HN 0.390 nan 8.150 nan 0.000 0.453 150 D N -2.952 117.521 120.400 0.122 0.000 2.479 150 D HA 0.087 4.646 4.640 -0.135 0.000 0.221 150 D C 0.044 176.383 176.300 0.066 0.000 1.104 150 D CA -0.286 53.765 54.000 0.085 0.000 0.849 150 D CB -0.193 40.641 40.800 0.056 0.000 1.072 150 D HN 0.415 nan 8.370 nan 0.000 0.502 151 Y N 2.786 123.038 120.300 -0.080 0.000 2.903 151 Y HA -0.072 4.395 4.550 -0.137 0.000 0.338 151 Y C 0.604 176.312 175.900 -0.320 0.000 1.265 151 Y CA -0.003 57.940 58.100 -0.260 0.000 1.532 151 Y CB 0.318 38.497 38.460 -0.468 0.000 1.293 151 Y HN -0.248 nan 8.280 nan 0.000 0.609 152 N N 5.815 124.015 118.700 -0.834 0.000 2.663 152 N HA 0.022 4.681 4.740 -0.135 0.000 0.250 152 N C -0.317 174.866 175.510 -0.546 0.000 1.129 152 N CA 0.096 52.828 53.050 -0.530 0.000 0.995 152 N CB -0.656 37.598 38.487 -0.389 0.000 1.324 152 N HN 0.602 nan 8.380 nan 0.000 0.512 153 F N 0.910 120.823 119.950 -0.063 0.000 2.771 153 F HA 0.089 4.534 4.527 -0.138 0.000 0.299 153 F C 1.745 177.564 175.800 0.031 0.000 1.177 153 F CA 0.186 58.227 58.000 0.067 0.000 1.450 153 F CB 0.016 39.107 39.000 0.151 0.000 1.114 153 F HN 0.459 nan 8.300 nan 0.000 0.587 154 N N 0.150 118.916 118.700 0.111 0.000 2.416 154 N HA -0.066 4.593 4.740 -0.135 0.000 0.177 154 N C 1.136 176.669 175.510 0.039 0.000 1.036 154 N CA 0.978 54.075 53.050 0.077 0.000 0.901 154 N CB 0.061 38.571 38.487 0.037 0.000 0.976 154 N HN 0.476 nan 8.380 nan 0.000 0.444 155 E N -1.103 119.086 120.200 -0.018 0.000 2.568 155 E HA 0.175 4.444 4.350 -0.135 0.000 0.220 155 E C -0.279 176.302 176.600 -0.031 0.000 0.869 155 E CA -0.060 56.323 56.400 -0.029 0.000 1.268 155 E CB 0.646 30.307 29.700 -0.065 0.000 1.252 155 E HN 0.041 nan 8.360 nan 0.000 0.606 156 C N 3.121 122.359 119.300 -0.103 0.000 3.004 156 C HA -0.088 4.291 4.460 -0.135 0.000 0.267 156 C C -2.324 172.694 174.990 0.046 0.000 1.211 156 C CA -0.929 58.095 59.018 0.011 0.000 2.485 156 C CB -2.193 25.700 27.740 0.255 0.000 1.539 156 C HN 0.280 nan 8.230 nan 0.000 0.462 157 P HA 0.238 nan 4.420 nan 0.000 0.267 157 P C 0.309 177.684 177.300 0.126 0.000 1.205 157 P CA 0.642 63.740 63.100 -0.003 0.000 0.765 157 P CB 0.577 32.231 31.700 -0.076 0.000 0.828 158 S N 2.548 118.297 115.700 0.082 0.000 2.584 158 S HA 0.237 4.626 4.470 -0.135 0.000 0.270 158 S C 0.421 175.064 174.600 0.071 0.000 1.346 158 S CA 0.065 58.314 58.200 0.081 0.000 1.018 158 S CB -0.086 63.144 63.200 0.049 0.000 0.899 158 S HN 0.531 nan 8.310 nan 0.000 0.542 159 N N 1.204 119.937 118.700 0.055 0.000 2.969 159 N HA 0.301 4.960 4.740 -0.135 0.000 0.230 159 N C -3.271 172.251 175.510 0.020 0.000 1.397 159 N CA -1.114 51.960 53.050 0.040 0.000 0.762 159 N CB 0.773 39.289 38.487 0.049 0.000 1.495 159 N HN 0.139 nan 8.380 nan 0.000 0.583 160 P HA -0.049 nan 4.420 nan 0.000 0.265 160 P C -0.387 176.917 177.300 0.007 0.000 1.187 160 P CA -0.117 62.986 63.100 0.004 0.000 0.766 160 P CB 0.611 32.315 31.700 0.007 0.000 0.820 161 V N 5.644 125.550 119.914 -0.013 0.000 2.521 161 V HA 0.121 4.160 4.120 -0.135 0.000 0.286 161 V C 0.912 177.039 176.094 0.056 0.000 1.034 161 V CA 0.642 62.942 62.300 0.000 0.000 1.045 161 V CB -0.459 31.309 31.823 -0.093 0.000 0.974 161 V HN 0.512 nan 8.190 nan 0.000 0.480 162 R N 2.947 123.520 120.500 0.122 0.000 2.698 162 R HA 0.615 4.874 4.340 -0.135 0.000 0.275 162 R C 0.667 177.057 176.300 0.149 0.000 1.001 162 R CA -0.291 55.877 56.100 0.114 0.000 0.896 162 R CB 2.020 32.356 30.300 0.061 0.000 1.218 162 R HN 0.870 nan 8.270 nan 0.000 0.462 163 G N 0.631 109.487 108.800 0.094 0.000 2.176 163 G HA2 -0.268 3.611 3.960 -0.135 0.000 0.232 163 G HA3 -0.268 3.611 3.960 -0.135 0.000 0.232 163 G C -0.743 174.106 174.900 -0.084 0.000 0.986 163 G CA -0.210 44.889 45.100 -0.002 0.000 0.643 163 G HN 0.471 nan 8.290 nan 0.000 0.522 164 Y N 0.854 121.162 120.300 0.013 0.000 2.352 164 Y HA 0.563 5.034 4.550 -0.132 0.000 0.339 164 Y C 1.186 177.105 175.900 0.030 0.000 0.992 164 Y CA -0.127 57.987 58.100 0.025 0.000 1.100 164 Y CB 1.833 40.302 38.460 0.016 0.000 1.192 164 Y HN 0.291 nan 8.280 nan 0.000 0.458 165 G N 3.545 112.452 108.800 0.178 0.000 2.544 165 G HA2 0.349 4.228 3.960 -0.135 0.000 0.242 165 G HA3 0.349 4.228 3.960 -0.135 0.000 0.242 165 G C -0.653 174.349 174.900 0.169 0.000 1.247 165 G CA -0.371 44.816 45.100 0.146 0.000 0.840 165 G HN 0.424 nan 8.290 nan 0.000 0.578 166 I N 1.586 122.226 120.570 0.116 0.000 2.404 166 I HA 0.402 4.491 4.170 -0.135 0.000 0.293 166 I C -0.266 175.909 176.117 0.096 0.000 0.992 166 I CA -0.882 60.445 61.300 0.045 0.000 1.149 166 I CB 0.923 38.925 38.000 0.003 0.000 1.315 166 I HN 0.674 nan 8.210 nan 0.000 0.446 167 Y N 0.000 120.321 120.300 0.036 0.000 2.660 167 Y HA 0.000 4.470 4.550 -0.133 0.000 0.201 167 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 167 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758