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 3izr_1_J DATA FIRST_RESID 12 DATA SEQUENCE DVFVRVTGGE VGAASSLAPK IGPLGLSPKK IGEDIAKETA KDWKGLRVTV DATA SEQUENCE KLTVQNRQAK VSVVPSAAAL VIKALKEPER DRKKVKNIKH SGNISLDDVI DATA SEQUENCE EIARIMRNRS MAKEMAGTVK EILGTCVS 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.324 176.300 0.039 0.000 2.045 12 D CA 0.000 54.014 54.000 0.023 0.000 0.868 12 D CB 0.000 40.812 40.800 0.020 0.000 0.688 13 V N 5.752 125.706 119.914 0.067 0.000 2.409 13 V HA 0.577 4.697 4.120 0.000 0.000 0.290 13 V C -0.631 175.571 176.094 0.180 0.000 1.017 13 V CA -0.804 61.562 62.300 0.110 0.000 0.841 13 V CB 0.776 32.651 31.823 0.086 0.000 1.003 13 V HN 0.521 nan 8.190 nan 0.000 0.426 14 F N 7.721 127.671 119.950 0.000 0.000 2.504 14 F HA 0.775 5.302 4.527 0.000 0.000 0.369 14 F C -0.721 175.079 175.800 0.000 0.000 1.082 14 F CA -0.260 57.740 58.000 0.001 0.000 1.216 14 F CB 0.862 39.863 39.000 0.001 0.000 1.108 14 F HN 0.275 nan 8.300 nan 0.000 0.554 15 V N 3.909 123.823 119.914 -0.001 0.000 3.141 15 V HA 0.693 4.813 4.120 0.000 0.000 0.312 15 V C -0.883 175.134 176.094 -0.128 0.000 1.157 15 V CA -1.104 61.091 62.300 -0.176 0.000 1.041 15 V CB 2.277 34.050 31.823 -0.084 0.000 1.071 15 V HN 0.935 nan 8.190 nan 0.000 0.441 16 R N 0.819 121.227 120.500 -0.152 0.000 2.808 16 R HA 0.938 5.278 4.340 0.000 0.000 0.272 16 R C -1.306 174.955 176.300 -0.065 0.000 0.995 16 R CA -1.054 54.998 56.100 -0.081 0.000 0.917 16 R CB 1.465 31.711 30.300 -0.089 0.000 1.217 16 R HN 0.572 nan 8.270 nan 0.000 0.471 17 V N -0.798 119.096 119.914 -0.034 0.000 3.216 17 V HA 0.720 4.840 4.120 0.000 0.000 0.302 17 V C -1.340 174.744 176.094 -0.017 0.000 1.286 17 V CA -0.388 61.894 62.300 -0.030 0.000 1.048 17 V CB 2.811 34.619 31.823 -0.025 0.000 1.081 17 V HN 0.940 nan 8.190 nan 0.000 0.442 18 T N 2.259 116.805 114.554 -0.014 0.000 2.863 18 T HA 0.625 4.975 4.350 0.000 0.000 0.285 18 T C 0.125 174.822 174.700 -0.006 0.000 1.009 18 T CA 0.308 62.408 62.100 -0.000 0.000 0.989 18 T CB 1.124 69.997 68.868 0.008 0.000 1.004 18 T HN 1.407 nan 8.240 nan 0.000 0.455 19 G N 1.029 109.830 108.800 0.000 0.000 2.150 19 G HA2 0.362 4.322 3.960 0.000 0.000 0.250 19 G HA3 0.362 4.322 3.960 0.000 0.000 0.250 19 G C 1.266 176.136 174.900 -0.051 0.000 1.179 19 G CA 0.436 45.523 45.100 -0.021 0.000 0.934 19 G HN 1.589 nan 8.290 nan 0.000 0.453 20 G N 1.537 110.299 108.800 -0.063 0.000 2.179 20 G HA2 -0.263 3.698 3.960 0.000 0.000 0.260 20 G HA3 -0.263 3.698 3.960 0.000 0.000 0.260 20 G C 0.472 175.337 174.900 -0.059 0.000 0.977 20 G CA 0.753 45.806 45.100 -0.078 0.000 0.641 20 G HN 1.239 nan 8.290 nan 0.000 0.533 21 E N -0.398 119.777 120.200 -0.041 0.000 2.371 21 E HA 0.641 4.991 4.350 0.000 0.000 0.257 21 E C -0.351 176.229 176.600 -0.033 0.000 1.134 21 E CA -0.626 55.753 56.400 -0.034 0.000 0.919 21 E CB 1.805 31.490 29.700 -0.025 0.000 1.025 21 E HN 0.422 nan 8.360 nan 0.000 0.438 22 V N 0.694 120.590 119.914 -0.030 0.000 2.932 22 V HA 0.492 4.612 4.120 0.000 0.000 0.307 22 V C 0.656 176.735 176.094 -0.025 0.000 1.147 22 V CA -0.132 62.151 62.300 -0.028 0.000 0.951 22 V CB 1.417 33.224 31.823 -0.027 0.000 1.031 22 V HN 1.043 nan 8.190 nan 0.000 0.426 23 G N 2.794 111.579 108.800 -0.025 0.000 2.184 23 G HA2 -0.075 3.886 3.960 0.000 0.000 0.264 23 G HA3 -0.075 3.886 3.960 0.000 0.000 0.264 23 G C 0.488 175.374 174.900 -0.023 0.000 0.975 23 G CA 0.346 45.433 45.100 -0.022 0.000 0.642 23 G HN 1.898 nan 8.290 nan 0.000 0.536 24 A N 0.222 123.025 122.820 -0.027 0.000 2.537 24 A HA 0.692 5.012 4.320 0.000 0.000 0.260 24 A C 1.798 179.365 177.584 -0.029 0.000 1.082 24 A CA 1.096 53.117 52.037 -0.027 0.000 0.765 24 A CB 0.187 19.168 19.000 -0.032 0.000 1.019 24 A HN 1.847 nan 8.150 nan 0.000 0.507 25 A N 2.860 125.667 122.820 -0.023 0.000 1.908 25 A HA -0.109 4.211 4.320 0.000 0.000 0.218 25 A C 2.403 179.972 177.584 -0.025 0.000 1.181 25 A CA 2.285 54.310 52.037 -0.020 0.000 0.627 25 A CB -0.646 18.345 19.000 -0.015 0.000 0.818 25 A HN 0.928 nan 8.150 nan 0.000 0.445 26 S N -1.741 113.942 115.700 -0.028 0.000 2.522 26 S HA 0.014 4.484 4.470 0.000 0.000 0.227 26 S C 1.905 176.472 174.600 -0.055 0.000 0.986 26 S CA 1.278 59.457 58.200 -0.035 0.000 0.929 26 S CB -0.174 63.007 63.200 -0.032 0.000 0.769 26 S HN 0.593 nan 8.310 nan 0.000 0.529 27 S N -0.733 114.930 115.700 -0.061 0.000 2.554 27 S HA 0.350 4.820 4.470 0.000 0.000 0.227 27 S C 0.806 175.357 174.600 -0.081 0.000 1.050 27 S CA -0.153 57.992 58.200 -0.090 0.000 0.927 27 S CB 0.096 63.239 63.200 -0.096 0.000 0.859 27 S HN 0.361 nan 8.310 nan 0.000 0.494 28 L N 0.765 121.956 121.223 -0.055 0.000 2.858 28 L HA 0.589 4.929 4.340 0.000 0.000 0.251 28 L C 1.742 178.593 176.870 -0.031 0.000 1.149 28 L CA 0.641 55.455 54.840 -0.043 0.000 0.955 28 L CB 0.350 42.388 42.059 -0.036 0.000 1.289 28 L HN 0.287 nan 8.230 nan 0.000 0.542 29 A N 0.692 123.495 122.820 -0.029 0.000 1.887 29 A HA 0.224 4.544 4.320 0.000 0.000 0.210 29 A C -0.627 176.947 177.584 -0.017 0.000 1.221 29 A CA 0.893 52.918 52.037 -0.020 0.000 0.635 29 A CB -1.142 17.848 19.000 -0.016 0.000 0.881 29 A HN 0.255 nan 8.150 nan 0.000 0.456 30 P HA 0.146 nan 4.420 nan 0.000 0.261 30 P C 0.134 177.431 177.300 -0.005 0.000 1.268 30 P CA 0.513 63.608 63.100 -0.009 0.000 0.833 30 P CB 0.270 31.965 31.700 -0.008 0.000 1.231 31 K N 0.045 120.434 120.400 -0.018 0.000 2.397 31 K HA 0.198 4.518 4.320 0.000 0.000 0.202 31 K C 0.214 176.812 176.600 -0.003 0.000 1.022 31 K CA -0.626 55.655 56.287 -0.011 0.000 1.141 31 K CB 0.382 32.852 32.500 -0.050 0.000 0.857 31 K HN -0.049 nan 8.250 nan 0.000 0.514 32 I N 0.700 121.267 120.570 -0.005 0.000 8.944 32 I HA -0.179 3.991 4.170 0.000 0.000 0.128 32 I C 0.037 176.149 176.117 -0.009 0.000 1.865 32 I CA 0.493 61.792 61.300 -0.003 0.000 2.037 32 I CB -0.337 37.665 38.000 0.004 0.000 3.926 32 I HN 0.369 nan 8.210 nan 0.000 0.169 33 G N 7.239 116.034 108.800 -0.008 0.000 2.530 33 G HA2 0.568 4.528 3.960 0.000 0.000 0.313 33 G HA3 0.568 4.528 3.960 0.000 0.000 0.313 33 G C -2.390 172.507 174.900 -0.006 0.000 0.971 33 G CA -0.785 44.309 45.100 -0.009 0.000 1.237 33 G HN 0.425 nan 8.290 nan 0.000 0.446 34 P HA -0.028 nan 4.420 nan 0.000 0.266 34 P C 0.914 178.212 177.300 -0.004 0.000 1.193 34 P CA -0.132 62.966 63.100 -0.003 0.000 0.770 34 P CB 1.615 33.314 31.700 -0.002 0.000 0.836 35 L N 1.237 122.459 121.223 -0.002 0.000 3.014 35 L HA -0.200 4.140 4.340 0.000 0.000 0.435 35 L C 0.883 177.752 176.870 -0.001 0.000 0.715 35 L CA 2.064 56.903 54.840 -0.002 0.000 2.878 35 L CB -2.145 39.911 42.059 -0.004 0.000 0.884 35 L HN 0.802 nan 8.230 nan 0.000 0.685 36 G N 0.891 109.691 108.800 -0.000 0.000 2.204 36 G HA2 -0.133 3.827 3.960 0.000 0.000 0.244 36 G HA3 -0.133 3.827 3.960 0.000 0.000 0.244 36 G C 0.025 174.926 174.900 0.000 0.000 1.062 36 G CA 0.570 45.670 45.100 0.001 0.000 0.798 36 G HN 0.970 nan 8.290 nan 0.000 0.496 37 L N -2.208 119.015 121.223 -0.001 0.000 4.495 37 L HA 0.228 4.568 4.340 0.000 0.000 0.200 37 L C 0.825 177.693 176.870 -0.004 0.000 1.042 37 L CA -0.124 54.715 54.840 -0.002 0.000 0.949 37 L CB -0.353 41.705 42.059 -0.002 0.000 1.317 37 L HN 1.525 nan 8.230 nan 0.000 0.323 38 S N 1.289 116.986 115.700 -0.005 0.000 3.697 38 S HA -0.069 4.401 4.470 0.000 0.000 0.388 38 S C -1.978 172.618 174.600 -0.008 0.000 0.941 38 S CA 0.189 58.386 58.200 -0.006 0.000 1.247 38 S CB -0.810 62.387 63.200 -0.006 0.000 0.904 38 S HN 0.409 nan 8.310 nan 0.000 0.518 39 P HA 0.119 nan 4.420 nan 0.000 0.266 39 P C 0.460 177.753 177.300 -0.012 0.000 1.193 39 P CA 0.607 63.700 63.100 -0.011 0.000 0.770 39 P CB 0.376 32.068 31.700 -0.013 0.000 0.836 40 K N 0.336 120.728 120.400 -0.013 0.000 3.117 40 K HA -0.198 4.122 4.320 0.000 0.000 0.269 40 K C 0.631 177.224 176.600 -0.012 0.000 1.098 40 K CA 1.041 57.320 56.287 -0.013 0.000 0.785 40 K CB -1.214 31.278 32.500 -0.013 0.000 1.242 40 K HN 0.556 nan 8.250 nan 0.000 0.491 41 K N 0.211 120.604 120.400 -0.011 0.000 2.267 41 K HA 0.272 4.592 4.320 0.000 0.000 0.213 41 K C 1.922 178.515 176.600 -0.012 0.000 1.060 41 K CA 0.307 56.588 56.287 -0.010 0.000 0.935 41 K CB -0.222 32.273 32.500 -0.008 0.000 1.096 41 K HN 0.164 nan 8.250 nan 0.000 0.468 42 I N 1.390 121.953 120.570 -0.011 0.000 2.248 42 I HA -0.197 3.974 4.170 0.000 0.000 0.248 42 I C 1.670 177.777 176.117 -0.016 0.000 1.107 42 I CA 2.146 63.439 61.300 -0.013 0.000 1.373 42 I CB -0.857 37.136 38.000 -0.012 0.000 1.055 42 I HN 0.455 nan 8.210 nan 0.000 0.418 43 G N 0.868 109.657 108.800 -0.018 0.000 2.448 43 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 43 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 43 G C 1.403 176.290 174.900 -0.022 0.000 1.127 43 G CA 0.809 45.897 45.100 -0.021 0.000 0.766 43 G HN 0.703 nan 8.290 nan 0.000 0.552 44 E N 0.414 120.602 120.200 -0.020 0.000 2.051 44 E HA -0.053 4.297 4.350 0.000 0.000 0.189 44 E C 1.523 178.110 176.600 -0.021 0.000 0.979 44 E CA 0.989 57.376 56.400 -0.021 0.000 0.803 44 E CB -0.284 29.405 29.700 -0.019 0.000 0.761 44 E HN 0.157 nan 8.360 nan 0.000 0.451 45 D N 0.993 121.382 120.400 -0.018 0.000 2.117 45 D HA -0.133 4.507 4.640 0.000 0.000 0.197 45 D C 1.991 178.281 176.300 -0.017 0.000 0.987 45 D CA 0.782 54.773 54.000 -0.016 0.000 0.829 45 D CB -0.208 40.585 40.800 -0.012 0.000 0.961 45 D HN 0.187 nan 8.370 nan 0.000 0.460 46 I N 1.039 121.598 120.570 -0.018 0.000 2.252 46 I HA -0.184 3.986 4.170 0.000 0.000 0.245 46 I C 2.107 178.209 176.117 -0.026 0.000 1.102 46 I CA 1.030 62.318 61.300 -0.020 0.000 1.385 46 I CB -0.331 37.656 38.000 -0.021 0.000 1.064 46 I HN -0.074 nan 8.210 nan 0.000 0.414 47 A N 0.957 123.759 122.820 -0.030 0.000 1.930 47 A HA -0.237 4.083 4.320 0.000 0.000 0.217 47 A C 2.300 179.859 177.584 -0.041 0.000 1.175 47 A CA 1.879 53.893 52.037 -0.038 0.000 0.627 47 A CB -0.759 18.218 19.000 -0.039 0.000 0.815 47 A HN 0.613 nan 8.150 nan 0.000 0.443 48 K N 0.196 120.575 120.400 -0.034 0.000 2.211 48 K HA -0.173 4.147 4.320 0.000 0.000 0.203 48 K C 1.680 178.262 176.600 -0.031 0.000 1.050 48 K CA 1.717 57.984 56.287 -0.033 0.000 0.945 48 K CB -0.201 32.284 32.500 -0.026 0.000 0.732 48 K HN 0.480 nan 8.250 nan 0.000 0.451 49 E N 1.146 121.330 120.200 -0.027 0.000 2.051 49 E HA -0.093 4.257 4.350 0.000 0.000 0.189 49 E C 1.585 178.168 176.600 -0.028 0.000 0.979 49 E CA 1.676 58.062 56.400 -0.023 0.000 0.803 49 E CB -0.391 29.299 29.700 -0.016 0.000 0.761 49 E HN 0.135 nan 8.360 nan 0.000 0.451 50 T N -0.658 113.877 114.554 -0.032 0.000 3.054 50 T HA 0.457 4.807 4.350 0.000 0.000 0.255 50 T C 0.017 174.688 174.700 -0.048 0.000 1.035 50 T CA 0.222 62.303 62.100 -0.032 0.000 0.941 50 T CB -0.150 68.704 68.868 -0.024 0.000 1.026 50 T HN 0.340 nan 8.240 nan 0.000 0.533 51 A N 1.678 124.460 122.820 -0.064 0.000 2.544 51 A HA 0.496 4.816 4.320 0.000 0.000 0.301 51 A C 0.740 178.268 177.584 -0.093 0.000 1.368 51 A CA -0.034 51.945 52.037 -0.097 0.000 1.045 51 A CB -0.021 18.913 19.000 -0.109 0.000 1.129 51 A HN 0.490 nan 8.150 nan 0.000 0.540 52 K N 0.745 121.090 120.400 -0.092 0.000 4.110 52 K HA 0.185 4.505 4.320 0.000 0.000 0.278 52 K C -0.382 176.170 176.600 -0.079 0.000 1.347 52 K CA -0.337 55.911 56.287 -0.065 0.000 1.625 52 K CB 0.030 32.511 32.500 -0.031 0.000 2.825 52 K HN 0.749 nan 8.250 nan 0.000 0.700 53 D N 0.122 120.502 120.400 -0.034 0.000 2.423 53 D HA 0.041 4.681 4.640 0.000 0.000 0.255 53 D C -0.387 175.911 176.300 -0.004 0.000 1.174 53 D CA -0.390 53.613 54.000 0.006 0.000 1.008 53 D CB 0.271 41.122 40.800 0.085 0.000 1.101 53 D HN 0.078 nan 8.370 nan 0.000 0.516 54 W N 0.470 121.768 121.300 -0.004 0.000 2.231 54 W HA 0.065 4.725 4.660 0.000 0.000 0.341 54 W C 1.898 178.413 176.519 -0.007 0.000 1.298 54 W CA -0.062 57.280 57.345 -0.005 0.000 1.266 54 W CB 0.457 29.914 29.460 -0.005 0.000 1.172 54 W HN 0.542 nan 8.180 nan 0.000 0.568 55 K N 2.562 123.087 120.400 0.209 0.000 2.259 55 K HA -0.188 4.132 4.320 0.000 0.000 0.206 55 K C 1.514 178.176 176.600 0.105 0.000 1.044 55 K CA 1.417 57.775 56.287 0.119 0.000 0.931 55 K CB -0.874 31.691 32.500 0.109 0.000 0.726 55 K HN 0.639 nan 8.250 nan 0.000 0.467 56 G N 1.528 110.405 108.800 0.128 0.000 2.629 56 G HA2 -0.347 3.613 3.960 0.000 0.000 0.335 56 G HA3 -0.347 3.613 3.960 0.000 0.000 0.335 56 G C -0.080 174.845 174.900 0.041 0.000 1.347 56 G CA 0.922 46.069 45.100 0.077 0.000 0.979 56 G HN 0.359 nan 8.290 nan 0.000 0.534 57 L N 1.061 122.300 121.223 0.027 0.000 2.426 57 L HA 0.431 4.771 4.340 0.000 0.000 0.271 57 L C 1.285 178.163 176.870 0.014 0.000 1.169 57 L CA -0.591 54.255 54.840 0.010 0.000 0.836 57 L CB 0.513 42.574 42.059 0.002 0.000 1.112 57 L HN 0.734 nan 8.230 nan 0.000 0.465 58 R N 1.586 122.091 120.500 0.008 0.000 2.537 58 R HA 0.381 4.721 4.340 0.000 0.000 0.280 58 R C -0.802 175.507 176.300 0.016 0.000 1.058 58 R CA -0.605 55.501 56.100 0.010 0.000 1.057 58 R CB 0.090 30.394 30.300 0.007 0.000 0.973 58 R HN 0.320 nan 8.270 nan 0.000 0.438 59 V N 2.756 122.680 119.914 0.016 0.000 2.567 59 V HA 0.182 4.302 4.120 0.000 0.000 0.289 59 V C 0.307 176.419 176.094 0.031 0.000 1.049 59 V CA -0.718 61.595 62.300 0.022 0.000 0.969 59 V CB 1.686 33.519 31.823 0.018 0.000 0.995 59 V HN 0.889 nan 8.190 nan 0.000 0.471 60 T N 4.559 119.143 114.554 0.049 0.000 2.761 60 T HA 0.450 4.800 4.350 0.000 0.000 0.296 60 T C -0.165 174.575 174.700 0.067 0.000 0.934 60 T CA -0.185 61.963 62.100 0.080 0.000 1.091 60 T CB 0.695 69.629 68.868 0.110 0.000 0.896 60 T HN 0.765 nan 8.240 nan 0.000 0.515 61 V N 1.220 121.172 119.914 0.062 0.000 2.735 61 V HA 0.719 4.839 4.120 0.000 0.000 0.310 61 V C -0.907 175.220 176.094 0.053 0.000 1.061 61 V CA -1.238 61.087 62.300 0.042 0.000 0.913 61 V CB 1.941 33.774 31.823 0.017 0.000 1.005 61 V HN 0.734 nan 8.190 nan 0.000 0.428 62 K N 4.279 124.707 120.400 0.046 0.000 2.358 62 K HA 0.654 4.974 4.320 0.000 0.000 0.260 62 K C -1.298 175.327 176.600 0.041 0.000 0.956 62 K CA -0.740 55.581 56.287 0.056 0.000 0.834 62 K CB 2.431 34.960 32.500 0.048 0.000 1.102 62 K HN 0.662 nan 8.250 nan 0.000 0.431 63 L N 1.947 123.198 121.223 0.047 0.000 2.312 63 L HA 0.363 4.703 4.340 0.000 0.000 0.281 63 L C -0.330 176.557 176.870 0.028 0.000 1.070 63 L CA 0.464 55.323 54.840 0.032 0.000 0.805 63 L CB 1.701 43.779 42.059 0.031 0.000 1.174 63 L HN 0.648 nan 8.230 nan 0.000 0.434 64 T N 4.167 118.732 114.554 0.019 0.000 2.863 64 T HA 0.730 5.080 4.350 0.000 0.000 0.285 64 T C -1.315 173.392 174.700 0.012 0.000 1.009 64 T CA -0.471 61.638 62.100 0.016 0.000 0.989 64 T CB 1.040 69.915 68.868 0.013 0.000 1.004 64 T HN 0.364 nan 8.240 nan 0.000 0.455 65 V N 5.050 124.970 119.914 0.011 0.000 2.540 65 V HA 0.621 4.741 4.120 0.000 0.000 0.302 65 V C -0.559 175.539 176.094 0.007 0.000 1.035 65 V CA -0.778 61.527 62.300 0.008 0.000 0.873 65 V CB 1.630 33.459 31.823 0.009 0.000 0.992 65 V HN 0.912 nan 8.190 nan 0.000 0.428 66 Q N 1.790 121.593 119.800 0.005 0.000 2.668 66 Q HA 0.502 4.842 4.340 0.000 0.000 0.298 66 Q C -0.540 175.462 176.000 0.003 0.000 1.071 66 Q CA -1.054 54.751 55.803 0.004 0.000 0.789 66 Q CB 0.782 29.522 28.738 0.003 0.000 1.497 66 Q HN 0.608 nan 8.270 nan 0.000 0.460 67 N N 2.959 121.660 118.700 0.002 0.000 2.349 67 N HA -0.052 4.688 4.740 0.000 0.000 0.296 67 N C -0.653 174.858 175.510 0.001 0.000 1.304 67 N CA 0.329 53.380 53.050 0.001 0.000 1.051 67 N CB -0.095 38.392 38.487 0.001 0.000 1.466 67 N HN 0.477 nan 8.380 nan 0.000 0.487 68 R N -0.509 119.992 120.500 0.000 0.000 3.336 68 R HA -0.234 4.106 4.340 0.000 0.000 0.260 68 R C -0.243 176.056 176.300 -0.001 0.000 1.032 68 R CA 0.589 56.688 56.100 -0.000 0.000 0.693 68 R CB -2.151 28.148 30.300 -0.001 0.000 1.134 68 R HN 0.759 nan 8.270 nan 0.000 0.433 69 Q N -0.915 118.885 119.800 -0.000 0.000 2.377 69 Q HA 0.712 5.052 4.340 0.000 0.000 0.279 69 Q C -1.494 174.506 176.000 0.000 0.000 1.049 69 Q CA -0.193 55.610 55.803 -0.000 0.000 0.825 69 Q CB 2.563 31.301 28.738 0.000 0.000 1.401 69 Q HN 0.336 nan 8.270 nan 0.000 0.404 70 A N 2.785 125.605 122.820 -0.001 0.000 2.337 70 A HA 0.841 5.161 4.320 0.000 0.000 0.331 70 A C -1.300 176.285 177.584 0.001 0.000 1.137 70 A CA -0.491 51.546 52.037 0.000 0.000 0.807 70 A CB 1.593 20.591 19.000 -0.002 0.000 1.250 70 A HN 0.638 nan 8.150 nan 0.000 0.468 71 K N 0.892 121.294 120.400 0.003 0.000 2.542 71 K HA 0.620 4.941 4.320 0.000 0.000 0.259 71 K C -1.925 174.678 176.600 0.006 0.000 0.932 71 K CA -0.424 55.865 56.287 0.003 0.000 0.820 71 K CB 2.212 34.714 32.500 0.003 0.000 1.345 71 K HN 0.518 nan 8.250 nan 0.000 0.432 72 V N 1.405 121.322 119.914 0.005 0.000 2.769 72 V HA 0.534 4.654 4.120 0.000 0.000 0.312 72 V C -0.710 175.390 176.094 0.009 0.000 1.061 72 V CA -0.877 61.428 62.300 0.008 0.000 0.931 72 V CB 1.849 33.675 31.823 0.004 0.000 1.010 72 V HN 0.765 nan 8.190 nan 0.000 0.433 73 S N 1.725 117.434 115.700 0.014 0.000 2.456 73 S HA 0.567 5.037 4.470 0.000 0.000 0.316 73 S C 0.218 174.828 174.600 0.016 0.000 1.089 73 S CA -0.471 57.737 58.200 0.014 0.000 1.101 73 S CB 1.496 64.705 63.200 0.016 0.000 0.995 73 S HN 0.463 nan 8.310 nan 0.000 0.468 74 V N 4.562 124.483 119.914 0.012 0.000 3.307 74 V HA 0.084 4.204 4.120 0.000 0.000 0.244 74 V C 0.585 176.688 176.094 0.014 0.000 1.196 74 V CA 0.175 62.483 62.300 0.013 0.000 1.132 74 V CB 0.012 31.839 31.823 0.008 0.000 0.875 74 V HN 0.831 nan 8.190 nan 0.000 0.468 75 V N 2.687 122.608 119.914 0.012 0.000 5.596 75 V HA -0.153 3.967 4.120 0.000 0.000 0.121 75 V C -1.733 174.369 176.094 0.013 0.000 0.747 75 V CA -0.048 62.258 62.300 0.011 0.000 0.524 75 V CB -2.443 29.387 31.823 0.010 0.000 0.164 75 V HN 0.536 nan 8.190 nan 0.000 0.310 76 P HA -0.181 nan 4.420 nan 0.000 0.021 76 P C 0.817 178.128 177.300 0.019 0.000 0.526 76 P CA 1.387 64.497 63.100 0.016 0.000 1.028 76 P CB -0.839 30.870 31.700 0.015 0.000 1.873 77 S N 0.913 116.626 115.700 0.021 0.000 4.080 77 S HA -0.116 4.354 4.470 0.000 0.000 0.487 77 S C 1.874 176.488 174.600 0.024 0.000 0.925 77 S CA 0.005 58.219 58.200 0.023 0.000 1.594 77 S CB -0.308 62.909 63.200 0.029 0.000 0.960 77 S HN 0.571 nan 8.310 nan 0.000 0.565 78 A N 4.370 127.202 122.820 0.020 0.000 1.980 78 A HA -0.307 4.013 4.320 0.000 0.000 0.244 78 A C 2.504 180.102 177.584 0.023 0.000 1.993 78 A CA 3.113 55.162 52.037 0.020 0.000 0.750 78 A CB -1.881 17.129 19.000 0.017 0.000 0.833 78 A HN 1.903 nan 8.150 nan 0.000 0.555 79 A N -1.197 121.639 122.820 0.026 0.000 1.933 79 A HA 0.173 4.493 4.320 0.000 0.000 0.218 79 A C 2.528 180.131 177.584 0.031 0.000 1.175 79 A CA 2.342 54.398 52.037 0.031 0.000 0.628 79 A CB -1.013 18.007 19.000 0.033 0.000 0.814 79 A HN 1.545 nan 8.150 nan 0.000 0.444 80 A N -0.520 122.317 122.820 0.028 0.000 1.930 80 A HA 0.021 4.341 4.320 0.000 0.000 0.217 80 A C 2.146 179.744 177.584 0.024 0.000 1.175 80 A CA 1.341 53.393 52.037 0.025 0.000 0.627 80 A CB -0.515 18.500 19.000 0.025 0.000 0.815 80 A HN 0.461 nan 8.150 nan 0.000 0.443 81 L N -0.670 120.567 121.223 0.023 0.000 2.017 81 L HA -0.178 4.162 4.340 0.000 0.000 0.208 81 L C 2.568 179.452 176.870 0.025 0.000 1.073 81 L CA 1.204 56.057 54.840 0.022 0.000 0.745 81 L CB -0.373 41.697 42.059 0.019 0.000 0.894 81 L HN 0.256 nan 8.230 nan 0.000 0.432 82 V N -0.207 119.724 119.914 0.028 0.000 2.295 82 V HA -0.325 3.795 4.120 0.000 0.000 0.246 82 V C 2.274 178.392 176.094 0.040 0.000 1.049 82 V CA 1.925 64.245 62.300 0.034 0.000 1.024 82 V CB -0.259 31.587 31.823 0.038 0.000 0.648 82 V HN 0.298 nan 8.190 nan 0.000 0.447 83 I N -0.643 119.949 120.570 0.037 0.000 2.163 83 I HA -0.255 3.915 4.170 0.000 0.000 0.243 83 I C 2.671 178.803 176.117 0.026 0.000 1.085 83 I CA 1.614 62.931 61.300 0.030 0.000 1.347 83 I CB -0.234 37.778 38.000 0.019 0.000 1.044 83 I HN 0.171 nan 8.210 nan 0.000 0.408 84 K N 0.370 120.786 120.400 0.026 0.000 2.057 84 K HA -0.079 4.241 4.320 0.000 0.000 0.206 84 K C 2.123 178.739 176.600 0.027 0.000 1.050 84 K CA 1.471 57.774 56.287 0.026 0.000 0.935 84 K CB -0.390 32.126 32.500 0.026 0.000 0.715 84 K HN 0.357 nan 8.250 nan 0.000 0.439 85 A N 1.286 124.122 122.820 0.027 0.000 1.902 85 A HA -0.120 4.200 4.320 0.000 0.000 0.217 85 A C 2.330 179.931 177.584 0.029 0.000 1.181 85 A CA 1.157 53.209 52.037 0.026 0.000 0.623 85 A CB -0.552 18.463 19.000 0.024 0.000 0.818 85 A HN 0.195 nan 8.150 nan 0.000 0.443 86 L N -2.026 119.220 121.223 0.037 0.000 2.027 86 L HA -0.140 4.200 4.340 0.000 0.000 0.206 86 L C 0.895 177.790 176.870 0.041 0.000 1.074 86 L CA 1.831 56.700 54.840 0.047 0.000 0.745 86 L CB -0.252 41.852 42.059 0.075 0.000 0.898 86 L HN 0.478 nan 8.230 nan 0.000 0.433 87 K N -0.934 119.485 120.400 0.032 0.000 3.368 87 K HA -0.098 4.222 4.320 0.000 0.000 0.287 87 K C -0.532 176.074 176.600 0.011 0.000 1.316 87 K CA 0.294 56.593 56.287 0.021 0.000 0.841 87 K CB -1.346 31.166 32.500 0.020 0.000 1.492 87 K HN 0.183 nan 8.250 nan 0.000 0.511 88 E N 0.586 120.789 120.200 0.006 0.000 2.145 88 E HA 0.167 4.517 4.350 0.000 0.000 0.270 88 E C -1.841 174.673 176.600 -0.144 0.000 0.906 88 E CA -1.881 54.485 56.400 -0.056 0.000 0.761 88 E CB 1.601 31.323 29.700 0.036 0.000 1.116 88 E HN -0.030 nan 8.360 nan 0.000 0.408 89 P HA -0.004 nan 4.420 nan 0.000 0.238 89 P C 0.277 177.486 177.300 -0.152 0.000 1.183 89 P CA 0.584 63.608 63.100 -0.126 0.000 0.813 89 P CB 0.966 32.611 31.700 -0.092 0.000 0.944 90 E N 0.601 120.623 120.200 -0.297 0.000 3.597 90 E HA 0.543 4.893 4.350 0.000 0.000 0.372 90 E C -0.360 176.181 176.600 -0.098 0.000 0.630 90 E CA -0.766 55.512 56.400 -0.204 0.000 2.363 90 E CB 0.469 30.072 29.700 -0.160 0.000 2.062 90 E HN -0.217 nan 8.360 nan 0.000 0.569 91 R N -1.037 119.516 120.500 0.089 0.000 2.710 91 R HA 0.136 4.476 4.340 0.000 0.000 0.270 91 R C -0.942 175.523 176.300 0.274 0.000 1.021 91 R CA -0.474 55.765 56.100 0.232 0.000 0.889 91 R CB 0.725 31.086 30.300 0.101 0.000 1.243 91 R HN 0.564 nan 8.270 nan 0.000 0.464 92 D N 1.141 121.636 120.400 0.159 0.000 2.420 92 D HA -0.094 4.546 4.640 0.000 0.000 0.233 92 D C -0.046 176.277 176.300 0.039 0.000 1.017 92 D CA 0.903 54.918 54.000 0.026 0.000 0.951 92 D CB 0.151 40.935 40.800 -0.027 0.000 0.877 92 D HN 0.477 nan 8.370 nan 0.000 0.528 93 R N -0.093 120.449 120.500 0.070 0.000 3.614 93 R HA -0.303 4.037 4.340 0.000 0.000 0.542 93 R C 0.700 177.015 176.300 0.025 0.000 0.241 93 R CA 1.832 57.960 56.100 0.048 0.000 1.684 93 R CB -1.356 28.977 30.300 0.055 0.000 0.889 93 R HN 0.115 nan 8.270 nan 0.000 0.611 94 K N 3.392 123.803 120.400 0.018 0.000 2.188 94 K HA -0.125 4.195 4.320 0.000 0.000 0.203 94 K C -0.769 175.830 176.600 -0.002 0.000 1.033 94 K CA 0.698 56.989 56.287 0.007 0.000 1.296 94 K CB -0.671 31.832 32.500 0.005 0.000 1.009 94 K HN 0.147 nan 8.250 nan 0.000 0.243 95 K N 0.580 120.980 120.400 -0.000 0.000 2.547 95 K HA -0.189 4.131 4.320 0.000 0.000 0.275 95 K C 0.780 177.375 176.600 -0.008 0.000 1.001 95 K CA 0.624 56.909 56.287 -0.004 0.000 1.111 95 K CB 0.315 32.817 32.500 0.003 0.000 0.832 95 K HN 0.295 nan 8.250 nan 0.000 0.485 96 V N 0.826 120.733 119.914 -0.012 0.000 3.942 96 V HA -0.274 3.846 4.120 0.000 0.000 0.228 96 V C 0.558 176.644 176.094 -0.014 0.000 0.475 96 V CA 2.256 64.549 62.300 -0.011 0.000 0.997 96 V CB -1.213 30.606 31.823 -0.006 0.000 1.058 96 V HN 1.014 nan 8.190 nan 0.000 1.279 97 K N -0.034 120.354 120.400 -0.019 0.000 2.971 97 K HA 0.389 4.709 4.320 0.000 0.000 0.223 97 K C 0.040 176.624 176.600 -0.026 0.000 1.864 97 K CA 1.129 57.405 56.287 -0.019 0.000 1.245 97 K CB 0.554 33.046 32.500 -0.014 0.000 2.182 97 K HN 0.444 nan 8.250 nan 0.000 0.504 98 N N 0.289 118.969 118.700 -0.033 0.000 3.193 98 N HA 0.242 4.982 4.740 0.000 0.000 0.234 98 N C -1.770 173.712 175.510 -0.048 0.000 1.267 98 N CA -0.228 52.799 53.050 -0.039 0.000 0.875 98 N CB 0.746 39.218 38.487 -0.026 0.000 1.592 98 N HN 0.232 nan 8.380 nan 0.000 0.648 99 I N 2.506 123.026 120.570 -0.083 0.000 2.872 99 I HA -0.077 4.093 4.170 0.000 0.000 0.291 99 I C 1.249 177.321 176.117 -0.075 0.000 1.216 99 I CA 0.552 61.775 61.300 -0.128 0.000 1.424 99 I CB 0.657 38.498 38.000 -0.264 0.000 1.351 99 I HN 0.608 nan 8.210 nan 0.000 0.592 100 K N 4.333 124.715 120.400 -0.029 0.000 2.076 100 K HA -0.073 4.247 4.320 0.000 0.000 0.204 100 K C 0.514 177.166 176.600 0.086 0.000 1.051 100 K CA 0.996 57.304 56.287 0.035 0.000 0.949 100 K CB -0.182 32.363 32.500 0.075 0.000 0.726 100 K HN 0.790 nan 8.250 nan 0.000 0.443 101 H N -1.710 117.362 119.070 0.004 0.000 2.408 101 H HA 0.175 4.731 4.556 0.000 0.000 0.352 101 H C 0.590 175.920 175.328 0.004 0.000 1.607 101 H CA -0.373 55.677 56.048 0.004 0.000 1.445 101 H CB 0.880 30.646 29.762 0.005 0.000 1.664 101 H HN -0.219 nan 8.280 nan 0.000 0.605 102 S N -0.556 115.202 115.700 0.098 0.000 2.601 102 S HA 0.232 4.702 4.470 0.000 0.000 0.244 102 S C 0.748 175.342 174.600 -0.009 0.000 1.001 102 S CA -0.153 58.050 58.200 0.007 0.000 0.984 102 S CB -0.810 62.412 63.200 0.036 0.000 0.842 102 S HN 0.903 nan 8.310 nan 0.000 0.474 103 G N 2.437 111.211 108.800 -0.043 0.000 2.852 103 G HA2 0.120 4.080 3.960 0.000 0.000 0.280 103 G HA3 0.120 4.080 3.960 0.000 0.000 0.280 103 G C -0.238 174.643 174.900 -0.031 0.000 0.731 103 G CA -0.404 44.709 45.100 0.021 0.000 2.037 103 G HN 0.556 nan 8.290 nan 0.000 0.560 104 N N 2.269 120.960 118.700 -0.015 0.000 2.437 104 N HA 0.273 5.013 4.740 0.000 0.000 0.243 104 N C 0.382 175.894 175.510 0.003 0.000 1.041 104 N CA -0.700 52.342 53.050 -0.014 0.000 0.940 104 N CB 0.617 39.094 38.487 -0.016 0.000 1.133 104 N HN 0.364 nan 8.380 nan 0.000 0.506 105 I N 2.759 123.333 120.570 0.006 0.000 2.754 105 I HA -0.015 4.155 4.170 0.000 0.000 0.285 105 I C 0.751 176.873 176.117 0.008 0.000 1.166 105 I CA -0.041 61.267 61.300 0.012 0.000 1.417 105 I CB 0.583 38.592 38.000 0.015 0.000 1.382 105 I HN 0.614 nan 8.210 nan 0.000 0.588 106 S N 6.168 121.874 115.700 0.010 0.000 2.624 106 S HA 0.125 4.595 4.470 0.000 0.000 0.263 106 S C 0.879 175.483 174.600 0.006 0.000 1.287 106 S CA -0.600 57.605 58.200 0.007 0.000 0.990 106 S CB 1.335 64.539 63.200 0.008 0.000 0.950 106 S HN 0.765 nan 8.310 nan 0.000 0.561 107 L N 0.281 121.507 121.223 0.005 0.000 2.072 107 L HA -0.047 4.293 4.340 0.000 0.000 0.205 107 L C 1.707 178.580 176.870 0.006 0.000 1.079 107 L CA 1.878 56.721 54.840 0.005 0.000 0.752 107 L CB -0.691 41.370 42.059 0.003 0.000 0.906 107 L HN 0.782 nan 8.230 nan 0.000 0.436 108 D N -0.203 120.201 120.400 0.006 0.000 2.117 108 D HA -0.211 4.429 4.640 0.000 0.000 0.197 108 D C 1.692 177.997 176.300 0.009 0.000 0.987 108 D CA 1.442 55.446 54.000 0.007 0.000 0.829 108 D CB -0.294 40.510 40.800 0.007 0.000 0.961 108 D HN 0.349 nan 8.370 nan 0.000 0.460 109 D N 0.160 120.566 120.400 0.010 0.000 2.104 109 D HA -0.112 4.528 4.640 0.000 0.000 0.194 109 D C 2.258 178.565 176.300 0.012 0.000 0.994 109 D CA 0.623 54.630 54.000 0.012 0.000 0.830 109 D CB -0.505 40.304 40.800 0.015 0.000 0.959 109 D HN 0.104 nan 8.370 nan 0.000 0.452 110 V N 1.186 121.107 119.914 0.011 0.000 2.407 110 V HA -0.182 3.938 4.120 0.000 0.000 0.248 110 V C 2.453 178.553 176.094 0.009 0.000 1.055 110 V CA 0.974 63.280 62.300 0.010 0.000 1.049 110 V CB -0.305 31.523 31.823 0.008 0.000 0.662 110 V HN 0.195 nan 8.190 nan 0.000 0.455 111 I N -0.324 120.251 120.570 0.008 0.000 2.252 111 I HA -0.165 4.005 4.170 0.000 0.000 0.245 111 I C 2.586 178.707 176.117 0.008 0.000 1.102 111 I CA 1.430 62.734 61.300 0.007 0.000 1.385 111 I CB -0.005 37.998 38.000 0.006 0.000 1.064 111 I HN 0.289 nan 8.210 nan 0.000 0.414 112 E N 0.620 120.825 120.200 0.008 0.000 2.216 112 E HA -0.108 4.242 4.350 0.000 0.000 0.192 112 E C 2.172 178.778 176.600 0.010 0.000 0.988 112 E CA 0.962 57.367 56.400 0.009 0.000 0.834 112 E CB -0.087 29.619 29.700 0.009 0.000 0.772 112 E HN 0.573 nan 8.360 nan 0.000 0.479 113 I N 1.052 121.629 120.570 0.011 0.000 2.252 113 I HA -0.234 3.936 4.170 0.000 0.000 0.245 113 I C 2.437 178.560 176.117 0.010 0.000 1.102 113 I CA 1.104 62.412 61.300 0.012 0.000 1.385 113 I CB -0.312 37.697 38.000 0.014 0.000 1.064 113 I HN -0.020 nan 8.210 nan 0.000 0.414 114 A N 0.650 123.475 122.820 0.009 0.000 1.933 114 A HA -0.255 4.065 4.320 0.000 0.000 0.218 114 A C 2.343 179.931 177.584 0.007 0.000 1.175 114 A CA 1.825 53.867 52.037 0.008 0.000 0.628 114 A CB -0.585 18.419 19.000 0.007 0.000 0.814 114 A HN 0.289 nan 8.150 nan 0.000 0.444 115 R N -0.229 120.275 120.500 0.007 0.000 2.091 115 R HA -0.082 4.258 4.340 0.000 0.000 0.238 115 R C 1.942 178.246 176.300 0.006 0.000 1.136 115 R CA 1.850 57.954 56.100 0.006 0.000 0.959 115 R CB -0.517 29.787 30.300 0.006 0.000 0.856 115 R HN 0.606 nan 8.270 nan 0.000 0.437 116 I N -0.441 120.134 120.570 0.007 0.000 2.353 116 I HA -0.225 3.945 4.170 0.000 0.000 0.248 116 I C 1.675 177.796 176.117 0.007 0.000 1.119 116 I CA 1.244 62.549 61.300 0.007 0.000 1.417 116 I CB 0.097 38.102 38.000 0.009 0.000 1.078 116 I HN 0.308 nan 8.210 nan 0.000 0.421 117 M N -0.231 119.374 119.600 0.008 0.000 2.279 117 M HA -0.166 4.315 4.480 0.000 0.000 0.264 117 M C 1.829 178.133 176.300 0.006 0.000 1.062 117 M CA 1.106 56.411 55.300 0.008 0.000 1.099 117 M CB -0.316 32.289 32.600 0.008 0.000 1.394 117 M HN 0.069 nan 8.290 nan 0.000 0.426 118 R N 1.472 121.975 120.500 0.006 0.000 2.526 118 R HA -0.067 4.273 4.340 0.000 0.000 0.223 118 R C 0.539 176.842 176.300 0.004 0.000 1.250 118 R CA 0.677 56.779 56.100 0.005 0.000 1.227 118 R CB -0.678 29.625 30.300 0.005 0.000 1.109 118 R HN 0.644 nan 8.270 nan 0.000 0.499 119 N N -2.119 116.584 118.700 0.004 0.000 2.332 119 N HA 0.021 4.761 4.740 0.000 0.000 0.190 119 N C 1.146 176.659 175.510 0.004 0.000 1.117 119 N CA -0.438 52.614 53.050 0.004 0.000 0.883 119 N CB 0.405 38.895 38.487 0.004 0.000 1.089 119 N HN -0.079 nan 8.380 nan 0.000 0.480 120 R N 0.027 120.530 120.500 0.005 0.000 2.437 120 R HA 0.301 4.641 4.340 0.000 0.000 0.257 120 R C 0.108 176.411 176.300 0.005 0.000 0.927 120 R CA 0.149 56.252 56.100 0.005 0.000 1.078 120 R CB 0.551 30.854 30.300 0.006 0.000 1.161 120 R HN 0.166 nan 8.270 nan 0.000 0.529 121 S N 1.202 116.905 115.700 0.005 0.000 2.618 121 S HA 0.153 4.623 4.470 0.000 0.000 0.242 121 S C 0.940 175.542 174.600 0.004 0.000 0.972 121 S CA -0.175 58.028 58.200 0.004 0.000 1.004 121 S CB -0.081 63.122 63.200 0.004 0.000 0.778 121 S HN 0.274 nan 8.310 nan 0.000 0.459 122 M N -0.613 118.989 119.600 0.003 0.000 2.785 122 M HA -0.291 4.189 4.480 0.000 0.000 0.151 122 M C 0.738 177.039 176.300 0.003 0.000 0.687 122 M CA 0.804 56.106 55.300 0.003 0.000 0.550 122 M CB -2.216 30.386 32.600 0.002 0.000 2.023 122 M HN 0.454 nan 8.290 nan 0.000 0.337 123 A N 1.658 124.480 122.820 0.003 0.000 2.587 123 A HA 0.175 4.495 4.320 0.000 0.000 0.233 123 A C 1.020 178.605 177.584 0.003 0.000 1.049 123 A CA 0.949 52.987 52.037 0.003 0.000 0.754 123 A CB 0.334 19.336 19.000 0.003 0.000 0.977 123 A HN 0.532 nan 8.150 nan 0.000 0.509 124 K N 2.079 122.481 120.400 0.002 0.000 2.027 124 K HA 0.130 4.450 4.320 0.000 0.000 0.215 124 K C 0.645 177.247 176.600 0.003 0.000 1.027 124 K CA 1.009 57.297 56.287 0.002 0.000 0.967 124 K CB -0.425 32.076 32.500 0.002 0.000 0.867 124 K HN 0.537 nan 8.250 nan 0.000 0.449 125 E N 0.338 120.540 120.200 0.002 0.000 2.349 125 E HA 0.093 4.443 4.350 0.000 0.000 0.265 125 E C 1.132 177.733 176.600 0.003 0.000 1.064 125 E CA -0.063 56.338 56.400 0.002 0.000 0.886 125 E CB 0.826 30.527 29.700 0.002 0.000 1.036 125 E HN 0.409 nan 8.360 nan 0.000 0.413 126 M N 1.489 121.091 119.600 0.003 0.000 2.132 126 M HA -0.153 4.327 4.480 0.000 0.000 0.263 126 M C 1.786 178.088 176.300 0.003 0.000 1.065 126 M CA 1.897 57.199 55.300 0.003 0.000 1.122 126 M CB -0.145 32.457 32.600 0.004 0.000 1.365 126 M HN 0.537 nan 8.290 nan 0.000 0.411 127 A N 0.043 122.864 122.820 0.003 0.000 2.167 127 A HA 0.125 4.445 4.320 0.000 0.000 0.214 127 A C 2.186 179.771 177.584 0.002 0.000 1.151 127 A CA 1.345 53.384 52.037 0.003 0.000 0.735 127 A CB -0.997 18.004 19.000 0.002 0.000 0.802 127 A HN 0.548 nan 8.150 nan 0.000 0.467 128 G N -1.255 107.547 108.800 0.002 0.000 2.417 128 G HA2 -0.088 3.872 3.960 0.000 0.000 0.212 128 G HA3 -0.088 3.872 3.960 0.000 0.000 0.212 128 G C 1.614 176.516 174.900 0.003 0.000 1.187 128 G CA 1.433 46.534 45.100 0.002 0.000 0.804 128 G HN 0.435 nan 8.290 nan 0.000 0.534 129 T N 0.266 114.822 114.554 0.003 0.000 2.962 129 T HA -0.042 4.308 4.350 0.000 0.000 0.270 129 T C 2.417 177.120 174.700 0.005 0.000 1.088 129 T CA 1.285 63.387 62.100 0.004 0.000 1.127 129 T CB -0.201 68.670 68.868 0.005 0.000 0.883 129 T HN -0.027 nan 8.240 nan 0.000 0.493 130 V N 1.746 121.663 119.914 0.004 0.000 2.392 130 V HA -0.140 3.980 4.120 0.000 0.000 0.249 130 V C 2.734 178.830 176.094 0.004 0.000 1.059 130 V CA 1.636 63.939 62.300 0.005 0.000 1.051 130 V CB -0.405 31.421 31.823 0.004 0.000 0.658 130 V HN 0.466 nan 8.190 nan 0.000 0.455 131 K N -0.114 120.288 120.400 0.003 0.000 2.057 131 K HA -0.154 4.166 4.320 0.000 0.000 0.206 131 K C 2.016 178.618 176.600 0.003 0.000 1.050 131 K CA 1.305 57.593 56.287 0.003 0.000 0.935 131 K CB -0.315 32.186 32.500 0.002 0.000 0.715 131 K HN 0.593 nan 8.250 nan 0.000 0.439 132 E N 1.089 121.292 120.200 0.004 0.000 2.021 132 E HA -0.193 4.157 4.350 0.000 0.000 0.200 132 E C 2.099 178.702 176.600 0.006 0.000 1.015 132 E CA 1.230 57.633 56.400 0.004 0.000 0.824 132 E CB -0.289 29.414 29.700 0.005 0.000 0.762 132 E HN 0.224 nan 8.360 nan 0.000 0.454 133 I N 0.945 121.519 120.570 0.007 0.000 2.208 133 I HA -0.284 3.886 4.170 0.000 0.000 0.245 133 I C 2.434 178.556 176.117 0.008 0.000 1.097 133 I CA 1.073 62.379 61.300 0.009 0.000 1.363 133 I CB 0.016 38.022 38.000 0.010 0.000 1.051 133 I HN 0.156 nan 8.210 nan 0.000 0.413 134 L N 0.608 121.835 121.223 0.006 0.000 2.046 134 L HA -0.117 4.223 4.340 0.000 0.000 0.208 134 L C 2.392 179.264 176.870 0.003 0.000 1.077 134 L CA 1.808 56.650 54.840 0.004 0.000 0.747 134 L CB -0.750 41.310 42.059 0.002 0.000 0.896 134 L HN 0.338 nan 8.230 nan 0.000 0.432 135 G N -1.860 106.942 108.800 0.003 0.000 2.448 135 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 135 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 135 G C 1.344 176.246 174.900 0.004 0.000 1.127 135 G CA 1.191 46.293 45.100 0.002 0.000 0.766 135 G HN 0.420 nan 8.290 nan 0.000 0.552 136 T N -1.297 113.260 114.554 0.006 0.000 3.065 136 T HA 0.016 4.366 4.350 0.000 0.000 0.252 136 T C 1.634 176.342 174.700 0.013 0.000 1.099 136 T CA 0.427 62.533 62.100 0.009 0.000 1.063 136 T CB 0.118 68.993 68.868 0.011 0.000 0.948 136 T HN 0.274 nan 8.240 nan 0.000 0.506 137 C N 1.212 120.519 119.300 0.011 0.000 2.884 137 C HA 0.596 5.056 4.460 0.000 0.000 0.287 137 C C 1.347 176.338 174.990 0.002 0.000 1.310 137 C CA -0.234 58.791 59.018 0.012 0.000 1.725 137 C CB -1.197 26.551 27.740 0.014 0.000 2.060 137 C HN 0.331 nan 8.230 nan 0.000 0.618 138 V N 1.117 121.030 119.914 -0.001 0.000 3.486 138 V HA 0.303 4.423 4.120 0.000 0.000 0.335 138 V C 0.444 176.534 176.094 -0.007 0.000 1.506 138 V CA 0.675 62.970 62.300 -0.009 0.000 1.206 138 V CB 0.317 32.136 31.823 -0.008 0.000 1.049 138 V HN 0.583 nan 8.190 nan 0.000 0.502 139 S N 0.000 115.699 115.700 -0.001 0.000 2.498 139 S HA 0.000 4.470 4.470 0.000 0.000 0.327 139 S CA 0.000 58.201 58.200 0.001 0.000 1.107 139 S CB 0.000 63.202 63.200 0.004 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517