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 3cb0_1_C DATA FIRST_RESID 12 DATA SEQUENCE STVESKAYRD AMSHYAGAVQ IVTTAGAAGR RGLTLTAACS VSDNPPTILI DATA SEQUENCE CLQKIHEENR IFIENGVFAI NTLAGPHQQL ADAFSGRIGL TQDERFELAA DATA SEQUENCE WEILATGAPV LKGALAAFDC RVVSVQDHST HHVLFGEVVG LSSHAEEEAL DATA SEQUENCE IYLNRRYHKL EL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.587 174.600 -0.022 0.000 1.055 12 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 12 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 13 T N 2.049 116.584 114.554 -0.031 0.000 2.899 13 T HA 0.733 5.082 4.350 -0.000 0.000 0.284 13 T C 0.786 175.465 174.700 -0.035 0.000 1.004 13 T CA -0.119 61.953 62.100 -0.046 0.000 1.043 13 T CB 1.145 69.967 68.868 -0.076 0.000 1.013 13 T HN 1.161 nan 8.240 nan 0.000 0.518 14 V N -0.771 119.122 119.914 -0.035 0.000 3.319 14 V HA 0.372 4.492 4.120 -0.000 0.000 0.303 14 V C 0.449 176.539 176.094 -0.006 0.000 1.094 14 V CA -1.042 61.254 62.300 -0.007 0.000 1.106 14 V CB -0.003 31.834 31.823 0.023 0.000 1.099 14 V HN 0.840 nan 8.190 nan 0.000 0.476 15 E N 1.568 121.778 120.200 0.018 0.000 2.392 15 E HA 0.153 4.503 4.350 -0.000 0.000 0.264 15 E C 1.357 177.989 176.600 0.053 0.000 1.024 15 E CA 0.479 56.894 56.400 0.024 0.000 0.903 15 E CB 1.333 31.049 29.700 0.025 0.000 0.963 15 E HN 0.833 nan 8.360 nan 0.000 0.432 16 S N 2.853 118.580 115.700 0.044 0.000 2.359 16 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 16 S C 1.690 176.361 174.600 0.120 0.000 1.035 16 S CA 1.569 59.819 58.200 0.083 0.000 1.018 16 S CB -0.008 63.224 63.200 0.054 0.000 0.876 16 S HN 0.499 nan 8.310 nan 0.000 0.448 17 K N 1.402 121.844 120.400 0.070 0.000 2.026 17 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 17 K C 2.269 178.896 176.600 0.046 0.000 1.048 17 K CA 1.253 57.571 56.287 0.051 0.000 0.929 17 K CB -0.401 32.117 32.500 0.030 0.000 0.713 17 K HN 0.289 nan 8.250 nan 0.000 0.439 18 A N 0.412 123.263 122.820 0.051 0.000 1.940 18 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 18 A C 2.076 179.691 177.584 0.053 0.000 1.176 18 A CA 1.570 53.629 52.037 0.036 0.000 0.631 18 A CB -0.917 18.106 19.000 0.038 0.000 0.814 18 A HN 0.622 nan 8.150 nan 0.000 0.446 19 Y N 0.474 120.758 120.300 -0.026 0.000 2.145 19 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 19 Y C 2.504 178.385 175.900 -0.031 0.000 1.145 19 Y CA 2.021 60.104 58.100 -0.029 0.000 1.148 19 Y CB -0.349 38.094 38.460 -0.028 0.000 0.981 19 Y HN 0.238 nan 8.280 nan 0.000 0.507 20 R N 0.124 120.588 120.500 -0.061 0.000 2.091 20 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 20 R C 1.788 177.999 176.300 -0.149 0.000 1.136 20 R CA 1.659 57.678 56.100 -0.135 0.000 0.959 20 R CB -0.454 29.844 30.300 -0.002 0.000 0.856 20 R HN 0.424 nan 8.270 nan 0.000 0.437 21 D N 0.442 120.780 120.400 -0.105 0.000 2.117 21 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 21 D C 1.805 177.975 176.300 -0.217 0.000 0.987 21 D CA 1.540 55.466 54.000 -0.123 0.000 0.829 21 D CB -0.280 40.466 40.800 -0.091 0.000 0.961 21 D HN 0.242 nan 8.370 nan 0.000 0.460 22 A N 0.795 123.482 122.820 -0.222 0.000 1.933 22 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 22 A C 2.101 179.562 177.584 -0.205 0.000 1.175 22 A CA 1.116 53.004 52.037 -0.247 0.000 0.628 22 A CB -0.397 18.514 19.000 -0.148 0.000 0.814 22 A HN 0.091 nan 8.150 nan 0.000 0.444 23 M N 0.986 120.418 119.600 -0.280 0.000 2.460 23 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 23 M C 2.177 178.450 176.300 -0.045 0.000 1.071 23 M CA 1.599 56.767 55.300 -0.219 0.000 1.096 23 M CB -1.181 31.143 32.600 -0.460 0.000 1.408 23 M HN 0.672 nan 8.290 nan 0.000 0.463 24 S N -1.578 114.097 115.700 -0.043 0.000 2.515 24 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 24 S C 1.413 176.124 174.600 0.184 0.000 0.987 24 S CA 0.687 58.918 58.200 0.052 0.000 0.936 24 S CB -0.815 62.403 63.200 0.030 0.000 0.766 24 S HN 0.606 nan 8.310 nan 0.000 0.528 25 H N -1.316 117.748 119.070 -0.010 0.000 2.551 25 H HA 0.234 4.790 4.556 -0.000 0.000 0.271 25 H C -0.689 174.643 175.328 0.006 0.000 0.984 25 H CA -0.213 55.824 56.048 -0.018 0.000 1.164 25 H CB 0.257 30.003 29.762 -0.028 0.000 1.437 25 H HN 0.517 nan 8.280 nan 0.000 0.550 26 Y N 1.799 122.117 120.300 0.030 0.000 2.491 26 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 26 Y C -0.140 175.749 175.900 -0.018 0.000 0.969 26 Y CA -1.195 56.898 58.100 -0.012 0.000 1.241 26 Y CB 0.211 38.648 38.460 -0.038 0.000 1.105 26 Y HN 0.069 nan 8.280 nan 0.000 0.503 27 A N 3.854 126.765 122.820 0.152 0.000 2.445 27 A HA 0.555 4.875 4.320 -0.000 0.000 0.242 27 A C 0.366 178.077 177.584 0.210 0.000 1.075 27 A CA 0.439 52.539 52.037 0.106 0.000 0.777 27 A CB 0.010 18.995 19.000 -0.025 0.000 1.013 27 A HN 0.920 nan 8.150 nan 0.000 0.493 28 G N -0.251 108.649 108.800 0.167 0.000 2.662 28 G HA2 0.659 4.619 3.960 -0.000 0.000 0.302 28 G HA3 0.659 4.619 3.960 -0.000 0.000 0.302 28 G C -0.262 174.722 174.900 0.140 0.000 1.389 28 G CA 0.094 45.284 45.100 0.150 0.000 0.998 28 G HN 1.432 nan 8.290 nan 0.000 0.502 29 A N 1.605 124.494 122.820 0.115 0.000 2.491 29 A HA 0.495 4.815 4.320 -0.000 0.000 0.261 29 A C 0.555 178.214 177.584 0.124 0.000 1.101 29 A CA -0.154 51.956 52.037 0.122 0.000 0.772 29 A CB 0.249 19.311 19.000 0.103 0.000 1.043 29 A HN 0.997 nan 8.150 nan 0.000 0.501 30 V N 4.976 124.989 119.914 0.165 0.000 2.508 30 V HA 0.184 4.304 4.120 -0.000 0.000 0.281 30 V C 0.135 176.303 176.094 0.123 0.000 1.041 30 V CA -0.147 62.250 62.300 0.161 0.000 1.016 30 V CB 0.577 32.562 31.823 0.270 0.000 0.984 30 V HN 0.932 nan 8.190 nan 0.000 0.478 31 Q N 4.388 124.235 119.800 0.079 0.000 2.351 31 Q HA 0.645 4.985 4.340 -0.000 0.000 0.273 31 Q C -0.862 175.154 176.000 0.026 0.000 1.077 31 Q CA -0.708 55.133 55.803 0.063 0.000 0.843 31 Q CB 3.038 31.808 28.738 0.053 0.000 1.367 31 Q HN 0.625 nan 8.270 nan 0.000 0.449 32 I N 1.028 121.603 120.570 0.008 0.000 2.389 32 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 32 I C -0.359 175.757 176.117 -0.002 0.000 0.999 32 I CA -0.988 60.275 61.300 -0.063 0.000 1.129 32 I CB 1.942 39.827 38.000 -0.191 0.000 1.288 32 I HN 0.173 nan 8.210 nan 0.000 0.444 33 V N 6.954 126.866 119.914 -0.004 0.000 2.439 33 V HA 0.629 4.749 4.120 -0.000 0.000 0.282 33 V C 0.145 176.393 176.094 0.256 0.000 1.039 33 V CA 0.149 62.510 62.300 0.102 0.000 0.913 33 V CB 1.828 33.604 31.823 -0.078 0.000 0.983 33 V HN 0.902 nan 8.190 nan 0.000 0.460 34 T N 2.398 117.165 114.554 0.355 0.000 2.916 34 T HA 0.752 5.102 4.350 -0.000 0.000 0.292 34 T C -0.414 174.441 174.700 0.259 0.000 1.064 34 T CA -0.586 61.680 62.100 0.277 0.000 1.011 34 T CB 1.953 70.886 68.868 0.109 0.000 1.152 34 T HN 0.825 nan 8.240 nan 0.000 0.510 35 T N -0.602 113.904 114.554 -0.080 0.000 2.853 35 T HA 0.740 5.090 4.350 -0.000 0.000 0.311 35 T C -1.825 172.738 174.700 -0.228 0.000 1.307 35 T CA -0.098 61.892 62.100 -0.183 0.000 1.019 35 T CB 1.281 69.857 68.868 -0.486 0.000 1.264 35 T HN 1.453 nan 8.240 nan 0.000 0.497 36 A N 0.919 123.638 122.820 -0.168 0.000 2.594 36 A HA 1.013 5.333 4.320 -0.000 0.000 0.295 36 A C 0.076 177.588 177.584 -0.120 0.000 1.071 36 A CA 0.090 52.021 52.037 -0.176 0.000 0.685 36 A CB 1.300 20.191 19.000 -0.183 0.000 1.285 36 A HN 1.904 nan 8.150 nan 0.000 0.405 37 G N -1.195 107.538 108.800 -0.112 0.000 2.356 37 G HA2 0.563 4.523 3.960 -0.000 0.000 0.266 37 G HA3 0.563 4.523 3.960 -0.000 0.000 0.266 37 G C 0.751 175.607 174.900 -0.072 0.000 1.312 37 G CA 0.502 45.555 45.100 -0.078 0.000 0.922 37 G HN 1.957 nan 8.290 nan 0.000 0.480 38 A N -0.574 122.215 122.820 -0.053 0.000 2.024 38 A HA 0.355 4.674 4.320 -0.000 0.000 0.220 38 A C 2.465 180.020 177.584 -0.048 0.000 1.164 38 A CA 2.934 54.944 52.037 -0.044 0.000 0.643 38 A CB -0.643 18.338 19.000 -0.031 0.000 0.806 38 A HN 2.100 nan 8.150 nan 0.000 0.451 39 A N -1.766 121.020 122.820 -0.056 0.000 2.275 39 A HA 0.501 4.821 4.320 -0.000 0.000 0.212 39 A C 1.255 178.794 177.584 -0.075 0.000 1.201 39 A CA 1.155 53.158 52.037 -0.056 0.000 0.843 39 A CB -0.703 18.267 19.000 -0.050 0.000 0.873 39 A HN 2.046 nan 8.150 nan 0.000 0.492 40 G N -0.961 107.781 108.800 -0.096 0.000 2.462 40 G HA2 0.051 4.011 3.960 -0.000 0.000 0.685 40 G HA3 0.051 4.011 3.960 -0.000 0.000 0.685 40 G C -0.512 174.286 174.900 -0.170 0.000 1.295 40 G CA -0.381 44.649 45.100 -0.116 0.000 0.941 40 G HN 0.653 nan 8.290 nan 0.000 0.554 41 R N 0.146 120.526 120.500 -0.199 0.000 2.346 41 R HA 0.737 5.077 4.340 -0.000 0.000 0.311 41 R C 0.068 176.262 176.300 -0.175 0.000 0.983 41 R CA -0.689 55.237 56.100 -0.290 0.000 0.880 41 R CB 1.009 31.018 30.300 -0.485 0.000 1.100 41 R HN 0.827 nan 8.270 nan 0.000 0.453 42 R N 2.321 122.741 120.500 -0.133 0.000 2.698 42 R HA 0.542 4.882 4.340 -0.000 0.000 0.275 42 R C -1.570 174.881 176.300 0.252 0.000 1.001 42 R CA -0.650 55.499 56.100 0.081 0.000 0.896 42 R CB 2.210 32.436 30.300 -0.123 0.000 1.218 42 R HN 0.785 nan 8.270 nan 0.000 0.462 43 G N 2.949 112.001 108.800 0.420 0.000 2.619 43 G HA2 0.667 4.627 3.960 -0.000 0.000 0.296 43 G HA3 0.667 4.627 3.960 -0.000 0.000 0.296 43 G C -1.543 173.519 174.900 0.269 0.000 1.334 43 G CA -0.863 44.328 45.100 0.152 0.000 0.934 43 G HN 0.678 nan 8.290 nan 0.000 0.476 44 L N -1.719 119.574 121.223 0.117 0.000 2.556 44 L HA 0.786 5.126 4.340 -0.000 0.000 0.257 44 L C -0.566 176.312 176.870 0.013 0.000 0.955 44 L CA -0.926 53.992 54.840 0.130 0.000 0.850 44 L CB 1.809 43.920 42.059 0.086 0.000 1.398 44 L HN 0.419 nan 8.230 nan 0.000 0.412 45 T N 4.523 119.113 114.554 0.059 0.000 2.884 45 T HA 0.652 5.002 4.350 -0.000 0.000 0.298 45 T C -0.186 174.491 174.700 -0.038 0.000 0.998 45 T CA -0.075 62.040 62.100 0.025 0.000 1.124 45 T CB 0.560 69.474 68.868 0.076 0.000 0.931 45 T HN 0.716 nan 8.240 nan 0.000 0.531 46 L N 0.683 121.878 121.223 -0.047 0.000 2.622 46 L HA 0.730 5.070 4.340 -0.000 0.000 0.258 46 L C 0.295 177.131 176.870 -0.055 0.000 0.996 46 L CA -1.029 53.765 54.840 -0.077 0.000 0.858 46 L CB 1.904 43.893 42.059 -0.116 0.000 1.449 46 L HN 0.596 nan 8.230 nan 0.000 0.411 47 T N -2.769 111.744 114.554 -0.068 0.000 2.975 47 T HA 0.361 4.711 4.350 -0.000 0.000 0.261 47 T C 0.810 175.462 174.700 -0.081 0.000 0.984 47 T CA 0.554 62.627 62.100 -0.044 0.000 0.911 47 T CB 0.376 69.233 68.868 -0.018 0.000 1.127 47 T HN 0.814 nan 8.240 nan 0.000 0.514 48 A N 1.523 124.275 122.820 -0.113 0.000 3.037 48 A HA 0.794 5.114 4.320 -0.000 0.000 0.272 48 A C 0.539 178.024 177.584 -0.164 0.000 1.723 48 A CA -0.190 51.758 52.037 -0.149 0.000 1.413 48 A CB -1.331 17.576 19.000 -0.156 0.000 1.112 48 A HN 0.903 nan 8.150 nan 0.000 0.606 49 A N 0.202 122.937 122.820 -0.142 0.000 2.587 49 A HA 0.794 5.114 4.320 -0.000 0.000 0.293 49 A C -0.453 177.058 177.584 -0.120 0.000 1.087 49 A CA -0.017 51.929 52.037 -0.152 0.000 0.692 49 A CB 0.844 19.762 19.000 -0.137 0.000 1.291 49 A HN 1.969 nan 8.150 nan 0.000 0.407 50 C N -0.671 118.550 119.300 -0.131 0.000 3.312 50 C HA 0.843 5.303 4.460 -0.000 0.000 0.332 50 C C 0.052 174.975 174.990 -0.112 0.000 1.340 50 C CA -0.328 58.629 59.018 -0.102 0.000 1.265 50 C CB 0.873 28.572 27.740 -0.068 0.000 1.563 50 C HN 1.588 nan 8.230 nan 0.000 0.471 51 S N 0.271 115.910 115.700 -0.102 0.000 2.549 51 S HA 0.455 4.925 4.470 -0.000 0.000 0.279 51 S C 0.649 175.232 174.600 -0.029 0.000 1.321 51 S CA -0.102 58.045 58.200 -0.089 0.000 1.054 51 S CB 0.674 63.819 63.200 -0.092 0.000 0.899 51 S HN 0.950 nan 8.310 nan 0.000 0.497 52 V N 3.643 123.563 119.914 0.010 0.000 2.788 52 V HA 0.287 4.407 4.120 -0.000 0.000 0.241 52 V C 0.946 177.076 176.094 0.061 0.000 1.083 52 V CA 0.734 63.075 62.300 0.069 0.000 1.103 52 V CB 0.508 32.436 31.823 0.175 0.000 0.800 52 V HN 0.785 nan 8.190 nan 0.000 0.476 53 S N -0.210 115.520 115.700 0.050 0.000 2.550 53 S HA 0.331 4.801 4.470 -0.000 0.000 0.270 53 S C -0.544 174.074 174.600 0.030 0.000 1.145 53 S CA -0.079 58.145 58.200 0.041 0.000 0.852 53 S CB 1.956 65.186 63.200 0.049 0.000 1.119 53 S HN 0.523 nan 8.310 nan 0.000 0.465 54 D N 1.555 121.972 120.400 0.028 0.000 2.369 54 D HA 0.100 4.740 4.640 -0.000 0.000 0.211 54 D C 0.170 176.488 176.300 0.031 0.000 1.077 54 D CA 0.076 54.094 54.000 0.031 0.000 0.842 54 D CB -0.249 40.569 40.800 0.029 0.000 0.947 54 D HN 0.488 nan 8.370 nan 0.000 0.509 55 N N 0.983 119.700 118.700 0.029 0.000 2.685 55 N HA 0.166 4.906 4.740 -0.000 0.000 0.252 55 N C -2.763 172.762 175.510 0.024 0.000 1.261 55 N CA -0.874 52.191 53.050 0.025 0.000 0.768 55 N CB 1.520 40.019 38.487 0.020 0.000 1.304 55 N HN -0.112 nan 8.380 nan 0.000 0.536 56 P HA 0.376 nan 4.420 nan 0.000 0.277 56 P C -2.880 174.443 177.300 0.039 0.000 1.240 56 P CA -1.278 61.840 63.100 0.030 0.000 0.798 56 P CB 0.294 32.010 31.700 0.027 0.000 0.979 57 P HA 0.048 nan 4.420 nan 0.000 0.256 57 P C -0.624 176.707 177.300 0.051 0.000 1.173 57 P CA 0.984 64.113 63.100 0.049 0.000 0.768 57 P CB -0.070 31.669 31.700 0.066 0.000 0.758 58 T N 4.670 119.255 114.554 0.051 0.000 2.921 58 T HA 0.615 4.965 4.350 -0.000 0.000 0.297 58 T C -0.202 174.535 174.700 0.062 0.000 1.013 58 T CA -0.339 61.812 62.100 0.085 0.000 0.990 58 T CB 0.866 69.813 68.868 0.133 0.000 1.023 58 T HN 0.107 nan 8.240 nan 0.000 0.447 59 I N 3.450 124.066 120.570 0.076 0.000 2.608 59 I HA 0.564 4.733 4.170 -0.000 0.000 0.295 59 I C -0.962 175.168 176.117 0.022 0.000 1.049 59 I CA -1.376 59.936 61.300 0.021 0.000 1.063 59 I CB 2.012 40.015 38.000 0.005 0.000 1.248 59 I HN 0.474 nan 8.210 nan 0.000 0.424 60 L N 5.702 126.824 121.223 -0.168 0.000 2.334 60 L HA 0.855 5.194 4.340 -0.000 0.000 0.273 60 L C -0.574 176.101 176.870 -0.325 0.000 1.013 60 L CA -0.495 54.103 54.840 -0.403 0.000 0.816 60 L CB 1.444 42.995 42.059 -0.846 0.000 1.278 60 L HN 0.569 nan 8.230 nan 0.000 0.431 61 I N -1.156 119.170 120.570 -0.407 0.000 2.785 61 I HA 0.774 4.944 4.170 -0.000 0.000 0.302 61 I C -1.138 174.781 176.117 -0.331 0.000 1.069 61 I CA -0.670 60.386 61.300 -0.406 0.000 1.045 61 I CB 2.161 39.787 38.000 -0.624 0.000 1.236 61 I HN 0.657 nan 8.210 nan 0.000 0.429 62 C N 5.479 124.634 119.300 -0.241 0.000 2.345 62 C HA 0.703 5.163 4.460 -0.000 0.000 0.323 62 C C -0.058 174.926 174.990 -0.009 0.000 1.276 62 C CA -0.549 58.407 59.018 -0.103 0.000 1.543 62 C CB 0.492 28.156 27.740 -0.127 0.000 2.211 62 C HN 0.577 nan 8.230 nan 0.000 0.493 63 L N 3.332 124.575 121.223 0.034 0.000 2.356 63 L HA 0.414 4.754 4.340 -0.000 0.000 0.277 63 L C -0.055 176.733 176.870 -0.136 0.000 0.996 63 L CA -0.363 54.440 54.840 -0.062 0.000 0.822 63 L CB 1.355 43.319 42.059 -0.158 0.000 1.256 63 L HN 0.683 nan 8.230 nan 0.000 0.413 64 Q N 2.462 122.067 119.800 -0.325 0.000 2.300 64 Q HA 0.047 4.387 4.340 -0.000 0.000 0.280 64 Q C 0.513 176.402 176.000 -0.186 0.000 1.033 64 Q CA 0.118 55.589 55.803 -0.553 0.000 0.903 64 Q CB 1.384 29.960 28.738 -0.270 0.000 1.195 64 Q HN 0.465 nan 8.270 nan 0.000 0.386 65 K N 2.085 122.365 120.400 -0.200 0.000 2.148 65 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 65 K C 1.815 178.400 176.600 -0.026 0.000 1.050 65 K CA 0.715 56.966 56.287 -0.059 0.000 0.942 65 K CB -0.029 32.407 32.500 -0.107 0.000 0.724 65 K HN 0.657 nan 8.250 nan 0.000 0.446 66 I N 1.581 122.113 120.570 -0.064 0.000 2.248 66 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 66 I C 0.025 176.044 176.117 -0.165 0.000 1.107 66 I CA 1.607 62.843 61.300 -0.107 0.000 1.373 66 I CB -0.265 37.656 38.000 -0.132 0.000 1.055 66 I HN 0.205 nan 8.210 nan 0.000 0.418 67 H N 2.167 121.220 119.070 -0.028 0.000 3.109 67 H HA 0.113 4.669 4.556 -0.000 0.000 0.266 67 H C 1.168 176.515 175.328 0.031 0.000 1.334 67 H CA -0.062 55.989 56.048 0.006 0.000 1.456 67 H CB 0.344 30.113 29.762 0.011 0.000 1.587 67 H HN 0.290 nan 8.280 nan 0.000 0.500 68 E N 2.225 122.469 120.200 0.073 0.000 2.130 68 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 68 E C 1.154 177.814 176.600 0.100 0.000 0.998 68 E CA 0.977 57.419 56.400 0.069 0.000 0.806 68 E CB 0.225 29.947 29.700 0.035 0.000 0.738 68 E HN 0.656 nan 8.360 nan 0.000 0.459 69 E N 0.582 120.854 120.200 0.120 0.000 2.478 69 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 69 E C 1.228 177.930 176.600 0.170 0.000 1.046 69 E CA 0.179 56.648 56.400 0.116 0.000 0.870 69 E CB -0.124 29.640 29.700 0.106 0.000 0.818 69 E HN 0.238 nan 8.360 nan 0.000 0.527 70 N N 1.544 120.377 118.700 0.221 0.000 2.443 70 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 70 N C 1.743 177.428 175.510 0.292 0.000 1.037 70 N CA 0.576 53.821 53.050 0.324 0.000 0.896 70 N CB -0.281 38.322 38.487 0.194 0.000 0.959 70 N HN 0.421 nan 8.380 nan 0.000 0.442 71 R N 0.750 121.348 120.500 0.164 0.000 2.159 71 R HA -0.032 4.308 4.340 -0.000 0.000 0.237 71 R C 1.786 178.136 176.300 0.084 0.000 1.131 71 R CA 0.927 57.083 56.100 0.093 0.000 0.982 71 R CB -0.672 29.663 30.300 0.058 0.000 0.868 71 R HN 0.195 nan 8.270 nan 0.000 0.453 72 I N 0.708 121.320 120.570 0.071 0.000 2.264 72 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 72 I C 1.771 177.845 176.117 -0.071 0.000 1.111 72 I CA 1.430 62.705 61.300 -0.042 0.000 1.382 72 I CB -0.317 37.604 38.000 -0.131 0.000 1.060 72 I HN 0.063 nan 8.210 nan 0.000 0.418 73 F N 0.776 120.743 119.950 0.028 0.000 2.134 73 F HA -0.215 4.312 4.527 0.000 0.000 0.299 73 F C 2.359 178.191 175.800 0.054 0.000 1.097 73 F CA 1.515 59.547 58.000 0.053 0.000 1.264 73 F CB -0.515 38.503 39.000 0.029 0.000 1.001 73 F HN -0.055 nan 8.300 nan 0.000 0.479 74 I N -0.186 120.502 120.570 0.197 0.000 2.202 74 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 74 I C 2.202 178.355 176.117 0.060 0.000 1.091 74 I CA 1.436 62.790 61.300 0.090 0.000 1.368 74 I CB -0.518 37.469 38.000 -0.021 0.000 1.058 74 I HN 0.172 nan 8.210 nan 0.000 0.410 75 E N 0.819 121.042 120.200 0.037 0.000 2.077 75 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 75 E C 1.845 178.452 176.600 0.012 0.000 0.989 75 E CA 1.126 57.535 56.400 0.014 0.000 0.800 75 E CB -0.144 29.555 29.700 -0.001 0.000 0.746 75 E HN 0.441 nan 8.360 nan 0.000 0.452 76 N N -0.152 118.552 118.700 0.007 0.000 2.309 76 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 76 N C 1.252 176.782 175.510 0.033 0.000 1.018 76 N CA 1.220 54.270 53.050 -0.002 0.000 0.876 76 N CB -0.004 38.459 38.487 -0.040 0.000 0.972 76 N HN 0.321 nan 8.380 nan 0.000 0.434 77 G N 0.089 108.937 108.800 0.079 0.000 2.168 77 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 77 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 77 G C 0.057 175.016 174.900 0.098 0.000 0.997 77 G CA 0.941 46.101 45.100 0.099 0.000 0.708 77 G HN 0.518 nan 8.290 nan 0.000 0.520 78 V N -2.619 117.367 119.914 0.119 0.000 3.007 78 V HA 0.982 5.101 4.120 -0.000 0.000 0.311 78 V C -0.511 175.723 176.094 0.235 0.000 1.120 78 V CA -1.084 61.256 62.300 0.067 0.000 0.980 78 V CB 2.041 33.867 31.823 0.005 0.000 1.033 78 V HN 1.480 nan 8.190 nan 0.000 0.429 79 F N 0.717 120.756 119.950 0.148 0.000 2.654 79 F HA 1.010 5.537 4.527 -0.000 0.000 0.308 79 F C -0.483 175.414 175.800 0.162 0.000 1.108 79 F CA -0.877 57.252 58.000 0.215 0.000 0.957 79 F CB 1.192 40.393 39.000 0.334 0.000 1.309 79 F HN 0.954 nan 8.300 nan 0.000 0.446 80 A N 3.213 126.263 122.820 0.384 0.000 2.331 80 A HA 0.819 5.139 4.320 -0.000 0.000 0.320 80 A C -1.064 176.758 177.584 0.396 0.000 1.138 80 A CA -0.779 51.434 52.037 0.293 0.000 0.790 80 A CB 0.742 19.864 19.000 0.202 0.000 1.206 80 A HN 0.773 nan 8.150 nan 0.000 0.470 81 I N 3.095 123.908 120.570 0.405 0.000 2.321 81 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 81 I C -0.393 175.914 176.117 0.316 0.000 0.998 81 I CA -0.396 61.113 61.300 0.349 0.000 1.227 81 I CB 1.142 39.354 38.000 0.354 0.000 1.368 81 I HN 0.558 nan 8.210 nan 0.000 0.466 82 N N 5.161 123.988 118.700 0.212 0.000 2.444 82 N HA 0.252 4.992 4.740 -0.000 0.000 0.262 82 N C -0.693 174.891 175.510 0.123 0.000 0.974 82 N CA -0.430 52.708 53.050 0.146 0.000 0.933 82 N CB 1.869 40.420 38.487 0.106 0.000 1.137 82 N HN 0.465 nan 8.380 nan 0.000 0.498 83 T N 3.028 117.675 114.554 0.155 0.000 2.761 83 T HA 0.251 4.601 4.350 -0.000 0.000 0.296 83 T C 0.942 175.714 174.700 0.119 0.000 0.934 83 T CA -0.314 61.882 62.100 0.159 0.000 1.091 83 T CB 0.495 69.495 68.868 0.219 0.000 0.896 83 T HN 0.150 nan 8.240 nan 0.000 0.515 84 L N 2.665 123.965 121.223 0.128 0.000 2.395 84 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 84 L C 0.797 177.832 176.870 0.274 0.000 1.133 84 L CA -0.760 54.196 54.840 0.192 0.000 0.812 84 L CB 0.625 42.783 42.059 0.165 0.000 1.125 84 L HN 0.670 nan 8.230 nan 0.000 0.452 85 A N 1.517 124.606 122.820 0.448 0.000 2.284 85 A HA 0.636 4.956 4.320 -0.000 0.000 0.317 85 A C 1.166 178.744 177.584 -0.010 0.000 1.120 85 A CA 0.121 52.244 52.037 0.144 0.000 0.900 85 A CB 0.481 19.512 19.000 0.053 0.000 1.319 85 A HN 0.845 nan 8.150 nan 0.000 0.494 86 G N 0.040 108.807 108.800 -0.055 0.000 2.606 86 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.221 86 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.221 86 G C -0.820 173.989 174.900 -0.152 0.000 1.152 86 G CA 1.780 46.836 45.100 -0.074 0.000 0.765 86 G HN 0.596 nan 8.290 nan 0.000 0.595 87 P HA 0.088 nan 4.420 nan 0.000 0.245 87 P C 0.565 177.696 177.300 -0.282 0.000 1.212 87 P CA 0.589 63.502 63.100 -0.311 0.000 0.774 87 P CB 0.128 31.609 31.700 -0.365 0.000 0.999 88 H N -1.038 117.997 119.070 -0.058 0.000 2.517 88 H HA 0.161 4.717 4.556 -0.000 0.000 0.282 88 H C 1.707 176.961 175.328 -0.123 0.000 1.023 88 H CA 0.138 56.145 56.048 -0.068 0.000 1.169 88 H CB -0.008 29.729 29.762 -0.041 0.000 1.454 88 H HN 0.321 nan 8.280 nan 0.000 0.556 89 Q N 1.100 120.835 119.800 -0.108 0.000 2.050 89 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 89 Q C 2.271 178.096 176.000 -0.291 0.000 0.980 89 Q CA 1.484 57.075 55.803 -0.353 0.000 0.840 89 Q CB 0.234 28.764 28.738 -0.347 0.000 0.898 89 Q HN 0.457 nan 8.270 nan 0.000 0.424 90 Q N -0.010 119.712 119.800 -0.131 0.000 2.084 90 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 90 Q C 2.144 178.131 176.000 -0.021 0.000 0.978 90 Q CA 1.420 57.182 55.803 -0.069 0.000 0.844 90 Q CB -0.130 28.588 28.738 -0.034 0.000 0.898 90 Q HN 0.451 nan 8.270 nan 0.000 0.426 91 L N 0.816 122.058 121.223 0.031 0.000 2.046 91 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 91 L C 2.319 179.289 176.870 0.168 0.000 1.077 91 L CA 2.155 57.070 54.840 0.124 0.000 0.747 91 L CB -0.803 41.344 42.059 0.147 0.000 0.896 91 L HN 0.264 nan 8.230 nan 0.000 0.432 92 A N -1.017 121.845 122.820 0.071 0.000 1.902 92 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 92 A C 2.106 179.757 177.584 0.112 0.000 1.181 92 A CA 1.882 53.977 52.037 0.097 0.000 0.623 92 A CB -0.912 18.109 19.000 0.034 0.000 0.818 92 A HN 0.529 nan 8.150 nan 0.000 0.443 93 D N -0.213 120.198 120.400 0.018 0.000 2.097 93 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 93 D C 2.162 178.481 176.300 0.032 0.000 0.989 93 D CA 1.568 55.603 54.000 0.059 0.000 0.827 93 D CB -0.258 40.550 40.800 0.015 0.000 0.966 93 D HN 0.336 nan 8.370 nan 0.000 0.456 94 A N -0.468 122.346 122.820 -0.009 0.000 1.877 94 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 94 A C 1.980 179.454 177.584 -0.182 0.000 1.186 94 A CA 1.013 52.978 52.037 -0.120 0.000 0.620 94 A CB -1.044 17.838 19.000 -0.196 0.000 0.822 94 A HN 0.294 nan 8.150 nan 0.000 0.443 95 F N 0.799 120.725 119.950 -0.040 0.000 2.802 95 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 95 F C 2.433 178.203 175.800 -0.049 0.000 1.168 95 F CA 0.939 58.901 58.000 -0.063 0.000 1.433 95 F CB 0.075 39.028 39.000 -0.079 0.000 1.115 95 F HN 0.331 nan 8.300 nan 0.000 0.582 96 S N -1.260 114.496 115.700 0.093 0.000 2.558 96 S HA 0.269 4.739 4.470 -0.000 0.000 0.217 96 S C 1.952 176.548 174.600 -0.007 0.000 0.975 96 S CA 0.496 58.713 58.200 0.029 0.000 0.912 96 S CB -0.094 63.126 63.200 0.032 0.000 0.776 96 S HN 0.481 nan 8.310 nan 0.000 0.526 97 G N 1.893 110.687 108.800 -0.011 0.000 2.179 97 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 97 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 97 G C 0.905 175.810 174.900 0.008 0.000 0.977 97 G CA 0.359 45.454 45.100 -0.008 0.000 0.641 97 G HN 0.548 nan 8.290 nan 0.000 0.533 98 R N 0.080 120.588 120.500 0.013 0.000 2.299 98 R HA 0.278 4.618 4.340 -0.000 0.000 0.197 98 R C 1.958 178.270 176.300 0.020 0.000 0.971 98 R CA 1.253 57.368 56.100 0.026 0.000 1.030 98 R CB -0.086 30.238 30.300 0.041 0.000 0.932 98 R HN 0.798 nan 8.270 nan 0.000 0.477 99 I N -4.205 116.366 120.570 0.002 0.000 3.658 99 I HA 0.436 4.606 4.170 -0.000 0.000 0.328 99 I C 0.486 176.592 176.117 -0.019 0.000 1.567 99 I CA -0.413 60.884 61.300 -0.005 0.000 1.078 99 I CB 0.760 38.756 38.000 -0.007 0.000 1.267 99 I HN 0.100 nan 8.210 nan 0.000 0.495 100 G N 2.453 111.243 108.800 -0.017 0.000 2.528 100 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.262 100 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.262 100 G C -0.098 174.774 174.900 -0.046 0.000 1.200 100 G CA -0.160 44.928 45.100 -0.020 0.000 0.951 100 G HN 0.812 nan 8.290 nan 0.000 0.566 101 L N -1.479 119.719 121.223 -0.042 0.000 0.591 101 L HA -0.117 4.223 4.340 -0.000 0.000 0.356 101 L C 1.178 178.015 176.870 -0.056 0.000 1.004 101 L CA 0.397 55.202 54.840 -0.058 0.000 1.223 101 L CB -1.370 40.630 42.059 -0.099 0.000 0.054 101 L HN 1.970 nan 8.230 nan 0.000 0.096 102 T N -1.080 113.453 114.554 -0.035 0.000 2.766 102 T HA 0.201 4.551 4.350 -0.000 0.000 0.295 102 T C 0.892 175.577 174.700 -0.025 0.000 1.024 102 T CA -0.239 61.852 62.100 -0.015 0.000 1.018 102 T CB 1.237 70.107 68.868 0.005 0.000 1.002 102 T HN 0.608 nan 8.240 nan 0.000 0.532 103 Q N 0.597 120.413 119.800 0.027 0.000 2.077 103 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 103 Q C 1.951 178.072 176.000 0.202 0.000 0.989 103 Q CA 2.027 57.896 55.803 0.109 0.000 0.853 103 Q CB -0.608 28.245 28.738 0.192 0.000 0.907 103 Q HN 0.738 nan 8.270 nan 0.000 0.418 104 D N 0.607 121.088 120.400 0.135 0.000 2.123 104 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 104 D C 1.782 178.157 176.300 0.124 0.000 0.992 104 D CA 1.000 55.081 54.000 0.135 0.000 0.833 104 D CB -0.088 40.746 40.800 0.055 0.000 0.954 104 D HN 0.396 nan 8.370 nan 0.000 0.455 105 E N 0.124 120.352 120.200 0.045 0.000 2.150 105 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 105 E C 2.200 178.774 176.600 -0.044 0.000 0.985 105 E CA 0.559 56.964 56.400 0.009 0.000 0.814 105 E CB 0.108 29.797 29.700 -0.019 0.000 0.752 105 E HN 0.234 nan 8.360 nan 0.000 0.466 106 R N -0.138 120.255 120.500 -0.178 0.000 2.066 106 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 106 R C 2.062 178.214 176.300 -0.247 0.000 1.131 106 R CA 1.146 56.932 56.100 -0.525 0.000 0.955 106 R CB -0.307 29.229 30.300 -1.273 0.000 0.851 106 R HN 0.128 nan 8.270 nan 0.000 0.432 107 F N 1.537 121.540 119.950 0.089 0.000 2.216 107 F HA -0.132 4.395 4.527 0.000 0.000 0.300 107 F C 2.049 178.105 175.800 0.427 0.000 1.085 107 F CA 1.276 59.501 58.000 0.375 0.000 1.326 107 F CB -0.143 38.882 39.000 0.041 0.000 1.027 107 F HN 0.059 nan 8.300 nan 0.000 0.497 108 E N 0.074 120.493 120.200 0.364 0.000 2.333 108 E HA -0.169 4.180 4.350 -0.000 0.000 0.198 108 E C 1.906 178.639 176.600 0.223 0.000 1.007 108 E CA 0.599 57.154 56.400 0.258 0.000 0.845 108 E CB -0.254 29.533 29.700 0.144 0.000 0.766 108 E HN 0.441 nan 8.360 nan 0.000 0.507 109 L N -0.100 121.255 121.223 0.220 0.000 2.610 109 L HA 0.110 4.450 4.340 -0.000 0.000 0.232 109 L C 0.716 177.670 176.870 0.141 0.000 1.149 109 L CA -0.230 54.698 54.840 0.146 0.000 0.872 109 L CB 0.014 42.131 42.059 0.096 0.000 0.992 109 L HN 0.013 nan 8.230 nan 0.000 0.447 110 A N -0.590 122.351 122.820 0.203 0.000 2.593 110 A HA 0.830 5.150 4.320 -0.000 0.000 0.290 110 A C -1.253 176.252 177.584 -0.133 0.000 1.126 110 A CA -0.282 51.720 52.037 -0.059 0.000 0.695 110 A CB 1.030 19.826 19.000 -0.340 0.000 1.290 110 A HN -0.040 nan 8.150 nan 0.000 0.414 111 A N -0.391 122.231 122.820 -0.331 0.000 2.305 111 A HA 0.706 5.026 4.320 -0.000 0.000 0.322 111 A C -1.182 176.138 177.584 -0.441 0.000 1.187 111 A CA -0.233 51.682 52.037 -0.204 0.000 0.825 111 A CB 0.034 18.975 19.000 -0.098 0.000 1.164 111 A HN 0.812 nan 8.150 nan 0.000 0.498 112 W N 0.337 121.684 121.300 0.079 0.000 2.882 112 W HA 0.603 5.262 4.660 -0.000 0.000 0.345 112 W C 0.305 176.851 176.519 0.045 0.000 1.125 112 W CA -0.345 57.046 57.345 0.075 0.000 1.167 112 W CB 1.405 30.935 29.460 0.118 0.000 1.431 112 W HN 0.871 nan 8.180 nan 0.000 0.543 113 E N -0.005 120.363 120.200 0.280 0.000 2.446 113 E HA 0.811 5.161 4.350 -0.000 0.000 0.267 113 E C -1.444 175.243 176.600 0.145 0.000 0.955 113 E CA -0.968 55.529 56.400 0.162 0.000 0.842 113 E CB 2.135 31.898 29.700 0.104 0.000 1.504 113 E HN 0.385 nan 8.360 nan 0.000 0.438 114 I N 0.737 121.359 120.570 0.087 0.000 2.646 114 I HA 0.291 4.461 4.170 -0.000 0.000 0.299 114 I C 0.065 176.209 176.117 0.045 0.000 1.036 114 I CA -0.635 60.701 61.300 0.060 0.000 1.074 114 I CB 1.755 39.775 38.000 0.033 0.000 1.258 114 I HN 0.549 nan 8.210 nan 0.000 0.430 115 L N 2.835 124.078 121.223 0.034 0.000 3.405 115 L HA 0.449 4.789 4.340 -0.000 0.000 0.176 115 L C 1.712 178.586 176.870 0.007 0.000 1.340 115 L CA 0.561 55.412 54.840 0.017 0.000 0.975 115 L CB -0.426 41.639 42.059 0.010 0.000 1.509 115 L HN 0.704 nan 8.230 nan 0.000 0.646 116 A N -0.725 122.096 122.820 0.002 0.000 2.026 116 A HA 0.042 4.362 4.320 -0.000 0.000 0.201 116 A C 1.982 179.560 177.584 -0.009 0.000 1.318 116 A CA 1.011 53.045 52.037 -0.005 0.000 0.857 116 A CB -0.392 18.602 19.000 -0.010 0.000 0.939 116 A HN 0.466 nan 8.150 nan 0.000 0.476 117 T N -5.112 109.435 114.554 -0.011 0.000 3.037 117 T HA 0.414 4.764 4.350 -0.000 0.000 0.252 117 T C 1.504 176.194 174.700 -0.017 0.000 1.073 117 T CA 1.285 63.374 62.100 -0.017 0.000 1.091 117 T CB 0.464 69.316 68.868 -0.027 0.000 0.935 117 T HN 1.676 nan 8.240 nan 0.000 0.488 118 G N 1.450 110.243 108.800 -0.011 0.000 2.213 118 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.236 118 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.236 118 G C 0.379 175.259 174.900 -0.033 0.000 0.991 118 G CA -0.103 44.984 45.100 -0.022 0.000 0.629 118 G HN 1.205 nan 8.290 nan 0.000 0.517 119 A N 1.304 124.116 122.820 -0.014 0.000 2.511 119 A HA 0.591 4.911 4.320 -0.000 0.000 0.242 119 A C -1.663 175.935 177.584 0.024 0.000 1.069 119 A CA -0.372 51.662 52.037 -0.005 0.000 0.763 119 A CB 0.033 19.066 19.000 0.055 0.000 1.001 119 A HN 0.183 nan 8.150 nan 0.000 0.498 120 P HA 0.204 nan 4.420 nan 0.000 0.266 120 P C -0.759 176.737 177.300 0.326 0.000 1.215 120 P CA 0.177 63.319 63.100 0.070 0.000 0.763 120 P CB 0.611 32.142 31.700 -0.281 0.000 0.806 121 V N 5.573 125.722 119.914 0.392 0.000 2.398 121 V HA 0.193 4.312 4.120 -0.000 0.000 0.286 121 V C 0.303 176.619 176.094 0.370 0.000 1.026 121 V CA -0.814 61.690 62.300 0.339 0.000 0.868 121 V CB 1.511 33.436 31.823 0.171 0.000 0.982 121 V HN 0.373 nan 8.190 nan 0.000 0.443 122 L N 6.422 127.752 121.223 0.179 0.000 2.361 122 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 122 L C 0.479 177.227 176.870 -0.204 0.000 1.113 122 L CA 0.274 54.925 54.840 -0.316 0.000 0.849 122 L CB 0.168 41.936 42.059 -0.485 0.000 1.155 122 L HN 0.537 nan 8.230 nan 0.000 0.452 123 K N 4.766 125.008 120.400 -0.264 0.000 2.412 123 K HA 0.369 4.689 4.320 -0.000 0.000 0.281 123 K C 0.991 177.471 176.600 -0.201 0.000 1.027 123 K CA 0.630 56.806 56.287 -0.185 0.000 0.989 123 K CB 0.284 32.684 32.500 -0.167 0.000 0.935 123 K HN 0.971 nan 8.250 nan 0.000 0.475 124 G N 1.397 110.051 108.800 -0.244 0.000 2.157 124 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 124 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 124 G C 0.252 175.207 174.900 0.091 0.000 0.979 124 G CA 0.043 45.053 45.100 -0.149 0.000 0.650 124 G HN 0.839 nan 8.290 nan 0.000 0.529 125 A N -0.312 122.555 122.820 0.079 0.000 2.425 125 A HA 0.698 5.018 4.320 -0.000 0.000 0.242 125 A C 1.627 179.323 177.584 0.188 0.000 1.077 125 A CA 0.531 52.634 52.037 0.110 0.000 0.781 125 A CB 0.292 19.306 19.000 0.022 0.000 1.020 125 A HN 0.788 nan 8.150 nan 0.000 0.494 126 L N 0.507 121.821 121.223 0.152 0.000 2.083 126 L HA 0.028 4.368 4.340 -0.000 0.000 0.209 126 L C 1.212 178.112 176.870 0.050 0.000 1.083 126 L CA 1.684 56.596 54.840 0.120 0.000 0.752 126 L CB -0.232 41.898 42.059 0.117 0.000 0.899 126 L HN 0.879 nan 8.230 nan 0.000 0.433 127 A N -1.584 121.242 122.820 0.010 0.000 2.604 127 A HA 0.778 5.098 4.320 -0.000 0.000 0.295 127 A C -1.566 175.879 177.584 -0.233 0.000 1.067 127 A CA 0.015 51.938 52.037 -0.189 0.000 0.683 127 A CB 1.284 20.180 19.000 -0.174 0.000 1.281 127 A HN 0.005 nan 8.150 nan 0.000 0.407 128 A N 0.532 123.062 122.820 -0.483 0.000 2.427 128 A HA 0.817 5.137 4.320 -0.000 0.000 0.298 128 A C -1.588 175.671 177.584 -0.542 0.000 1.036 128 A CA -0.384 51.472 52.037 -0.302 0.000 0.701 128 A CB 0.698 19.649 19.000 -0.082 0.000 1.250 128 A HN 1.048 nan 8.150 nan 0.000 0.412 129 F N 1.544 121.529 119.950 0.057 0.000 2.434 129 F HA 0.371 4.898 4.527 -0.000 0.000 0.355 129 F C -0.081 175.728 175.800 0.015 0.000 1.115 129 F CA -0.541 57.479 58.000 0.034 0.000 1.010 129 F CB 1.890 40.920 39.000 0.051 0.000 1.234 129 F HN 0.536 nan 8.300 nan 0.000 0.439 130 D N 3.054 123.510 120.400 0.093 0.000 2.280 130 D HA 0.481 5.121 4.640 -0.000 0.000 0.243 130 D C -1.136 175.117 176.300 -0.078 0.000 1.129 130 D CA 0.050 54.057 54.000 0.012 0.000 0.848 130 D CB 0.958 41.762 40.800 0.007 0.000 1.107 130 D HN 0.476 nan 8.370 nan 0.000 0.471 131 C N 3.623 122.768 119.300 -0.257 0.000 2.563 131 C HA 0.628 5.088 4.460 -0.000 0.000 0.314 131 C C -0.198 174.557 174.990 -0.392 0.000 1.199 131 C CA -1.068 57.695 59.018 -0.425 0.000 1.564 131 C CB 1.338 28.521 27.740 -0.928 0.000 2.173 131 C HN 0.627 nan 8.230 nan 0.000 0.485 132 R N 1.320 121.686 120.500 -0.224 0.000 2.312 132 R HA 0.698 5.038 4.340 -0.000 0.000 0.311 132 R C -1.143 175.116 176.300 -0.069 0.000 1.004 132 R CA -0.437 55.592 56.100 -0.118 0.000 0.902 132 R CB 0.423 30.696 30.300 -0.046 0.000 1.073 132 R HN 0.433 nan 8.270 nan 0.000 0.457 133 V N 4.440 124.370 119.914 0.027 0.000 2.521 133 V HA -0.021 4.099 4.120 -0.000 0.000 0.286 133 V C 1.286 177.454 176.094 0.123 0.000 1.034 133 V CA 0.070 62.466 62.300 0.160 0.000 1.045 133 V CB 1.142 33.106 31.823 0.236 0.000 0.974 133 V HN 0.859 nan 8.190 nan 0.000 0.480 134 V N 1.490 121.496 119.914 0.153 0.000 3.635 134 V HA 0.449 4.569 4.120 -0.000 0.000 0.266 134 V C 0.555 176.714 176.094 0.108 0.000 1.316 134 V CA 0.576 62.940 62.300 0.107 0.000 1.060 134 V CB 0.748 32.620 31.823 0.082 0.000 0.820 134 V HN 0.704 nan 8.190 nan 0.000 0.447 135 S N -0.383 115.427 115.700 0.183 0.000 2.543 135 S HA 0.742 5.212 4.470 -0.000 0.000 0.271 135 S C -1.384 173.373 174.600 0.262 0.000 1.148 135 S CA -0.314 57.988 58.200 0.170 0.000 0.914 135 S CB 2.105 65.346 63.200 0.068 0.000 1.096 135 S HN 0.324 nan 8.310 nan 0.000 0.471 136 V N 4.858 124.887 119.914 0.191 0.000 2.483 136 V HA 0.559 4.679 4.120 -0.000 0.000 0.297 136 V C -0.490 175.730 176.094 0.209 0.000 1.027 136 V CA -0.572 61.843 62.300 0.193 0.000 0.855 136 V CB 1.570 33.444 31.823 0.086 0.000 0.995 136 V HN 0.891 nan 8.190 nan 0.000 0.424 137 Q N 2.105 122.081 119.800 0.294 0.000 2.377 137 Q HA 0.462 4.802 4.340 -0.000 0.000 0.271 137 Q C -1.251 174.918 176.000 0.281 0.000 1.077 137 Q CA -0.823 55.138 55.803 0.264 0.000 0.820 137 Q CB 2.839 31.810 28.738 0.389 0.000 1.347 137 Q HN 0.698 nan 8.270 nan 0.000 0.444 138 D N 1.476 121.913 120.400 0.062 0.000 2.329 138 D HA 0.145 4.785 4.640 -0.000 0.000 0.232 138 D C -1.069 175.060 176.300 -0.284 0.000 1.088 138 D CA -0.158 53.812 54.000 -0.049 0.000 0.835 138 D CB 0.532 41.307 40.800 -0.041 0.000 1.078 138 D HN 0.505 nan 8.370 nan 0.000 0.495 139 H N 3.481 122.538 119.070 -0.022 0.000 2.791 139 H HA 0.205 4.761 4.556 -0.000 0.000 0.272 139 H C 0.904 176.218 175.328 -0.022 0.000 1.188 139 H CA -0.526 55.514 56.048 -0.012 0.000 1.436 139 H CB 0.977 30.738 29.762 -0.001 0.000 1.467 139 H HN 0.446 nan 8.280 nan 0.000 0.500 140 S N 1.487 117.201 115.700 0.024 0.000 4.155 140 S HA -0.339 4.131 4.470 -0.000 0.000 0.542 140 S C 2.040 176.641 174.600 0.002 0.000 1.863 140 S CA 2.530 60.736 58.200 0.009 0.000 4.239 140 S CB -1.116 62.099 63.200 0.025 0.000 0.331 140 S HN 0.814 nan 8.310 nan 0.000 0.461 141 T N -0.125 114.472 114.554 0.073 0.000 3.113 141 T HA 0.293 4.643 4.350 -0.000 0.000 0.256 141 T C 0.277 174.967 174.700 -0.017 0.000 1.131 141 T CA 1.146 63.279 62.100 0.055 0.000 1.074 141 T CB -0.265 68.679 68.868 0.128 0.000 0.944 141 T HN 0.607 nan 8.240 nan 0.000 0.516 142 H N 0.043 119.061 119.070 -0.086 0.000 2.797 142 H HA 0.550 5.106 4.556 -0.000 0.000 0.372 142 H C -0.515 174.720 175.328 -0.155 0.000 1.168 142 H CA -0.926 55.070 56.048 -0.086 0.000 1.163 142 H CB 0.993 30.732 29.762 -0.038 0.000 1.778 142 H HN 0.169 nan 8.280 nan 0.000 0.551 143 H N 0.660 119.801 119.070 0.119 0.000 2.467 143 H HA 0.348 4.904 4.556 -0.000 0.000 0.331 143 H C -0.548 174.831 175.328 0.085 0.000 1.120 143 H CA -0.461 55.650 56.048 0.104 0.000 1.270 143 H CB 1.521 31.315 29.762 0.053 0.000 1.466 143 H HN 0.182 nan 8.280 nan 0.000 0.504 144 V N 5.118 125.181 119.914 0.249 0.000 2.384 144 V HA 0.139 4.259 4.120 -0.000 0.000 0.287 144 V C -0.274 175.865 176.094 0.075 0.000 1.020 144 V CA -0.670 61.672 62.300 0.069 0.000 0.850 144 V CB 1.303 33.150 31.823 0.039 0.000 0.987 144 V HN 0.370 nan 8.190 nan 0.000 0.436 145 L N 5.665 126.838 121.223 -0.084 0.000 2.296 145 L HA 0.574 4.914 4.340 -0.000 0.000 0.286 145 L C -0.506 176.338 176.870 -0.043 0.000 1.023 145 L CA 0.124 54.976 54.840 0.021 0.000 0.812 145 L CB 1.196 43.234 42.059 -0.034 0.000 1.223 145 L HN 0.407 nan 8.230 nan 0.000 0.421 146 F N 1.368 121.410 119.950 0.154 0.000 2.410 146 F HA 0.678 5.205 4.527 -0.000 0.000 0.349 146 F C 0.926 176.867 175.800 0.235 0.000 1.117 146 F CA -0.403 57.697 58.000 0.167 0.000 1.104 146 F CB 1.716 40.777 39.000 0.101 0.000 1.122 146 F HN 0.483 nan 8.300 nan 0.000 0.483 147 G N 2.682 111.718 108.800 0.394 0.000 2.513 147 G HA2 0.505 4.465 3.960 -0.000 0.000 0.317 147 G HA3 0.505 4.465 3.960 -0.000 0.000 0.317 147 G C -1.419 173.523 174.900 0.070 0.000 1.277 147 G CA -0.635 44.560 45.100 0.159 0.000 0.955 147 G HN 0.554 nan 8.290 nan 0.000 0.484 148 E N 0.633 120.840 120.200 0.013 0.000 2.227 148 E HA 0.326 4.676 4.350 -0.000 0.000 0.282 148 E C -0.308 176.275 176.600 -0.028 0.000 1.015 148 E CA -0.543 55.865 56.400 0.014 0.000 0.823 148 E CB 2.352 32.064 29.700 0.021 0.000 1.081 148 E HN 0.211 nan 8.360 nan 0.000 0.396 149 V N 4.275 124.196 119.914 0.011 0.000 2.427 149 V HA -0.002 4.118 4.120 -0.000 0.000 0.268 149 V C 1.035 177.141 176.094 0.020 0.000 1.046 149 V CA -0.013 62.305 62.300 0.030 0.000 0.970 149 V CB 0.721 32.614 31.823 0.117 0.000 1.001 149 V HN 0.656 nan 8.190 nan 0.000 0.476 150 V N 1.706 121.618 119.914 -0.003 0.000 3.556 150 V HA 0.665 4.785 4.120 -0.000 0.000 0.287 150 V C 0.697 176.790 176.094 -0.003 0.000 1.422 150 V CA 0.586 62.883 62.300 -0.005 0.000 1.038 150 V CB 0.267 32.079 31.823 -0.018 0.000 0.850 150 V HN 0.815 nan 8.190 nan 0.000 0.437 151 G N 0.336 109.137 108.800 0.000 0.000 2.706 151 G HA2 0.683 4.643 3.960 -0.000 0.000 0.297 151 G HA3 0.683 4.643 3.960 -0.000 0.000 0.297 151 G C -2.273 172.614 174.900 -0.021 0.000 1.403 151 G CA -0.652 44.443 45.100 -0.009 0.000 0.954 151 G HN 0.157 nan 8.290 nan 0.000 0.500 152 L N 1.177 122.365 121.223 -0.058 0.000 2.445 152 L HA 0.846 5.186 4.340 -0.000 0.000 0.262 152 L C -0.058 176.712 176.870 -0.167 0.000 0.974 152 L CA -0.625 54.134 54.840 -0.135 0.000 0.822 152 L CB 2.286 44.287 42.059 -0.097 0.000 1.339 152 L HN 0.937 nan 8.230 nan 0.000 0.409 153 S N 1.604 117.146 115.700 -0.262 0.000 2.588 153 S HA 0.945 5.415 4.470 -0.000 0.000 0.275 153 S C -0.997 173.365 174.600 -0.397 0.000 1.130 153 S CA -0.617 57.410 58.200 -0.289 0.000 0.855 153 S CB 1.917 64.995 63.200 -0.204 0.000 1.116 153 S HN 0.776 nan 8.310 nan 0.000 0.472 154 S N 0.708 116.107 115.700 -0.501 0.000 2.543 154 S HA 0.601 5.071 4.470 -0.000 0.000 0.271 154 S C -2.034 172.222 174.600 -0.572 0.000 1.148 154 S CA -0.621 57.336 58.200 -0.405 0.000 0.914 154 S CB 0.949 64.011 63.200 -0.230 0.000 1.096 154 S HN 0.818 nan 8.310 nan 0.000 0.471 155 H N 1.612 120.661 119.070 -0.035 0.000 2.851 155 H HA 0.526 5.082 4.556 -0.000 0.000 0.372 155 H C -0.190 175.135 175.328 -0.006 0.000 1.158 155 H CA -0.563 55.474 56.048 -0.018 0.000 1.159 155 H CB 1.909 31.662 29.762 -0.015 0.000 1.757 155 H HN 0.720 nan 8.280 nan 0.000 0.546 156 A N 2.957 125.849 122.820 0.119 0.000 3.077 156 A HA 0.097 4.417 4.320 -0.000 0.000 0.255 156 A C 0.333 177.950 177.584 0.055 0.000 1.728 156 A CA -0.449 51.627 52.037 0.065 0.000 1.383 156 A CB -0.617 18.409 19.000 0.043 0.000 1.097 156 A HN 0.426 nan 8.150 nan 0.000 0.634 157 E N 0.313 120.551 120.200 0.063 0.000 2.373 157 E HA 0.087 4.437 4.350 -0.000 0.000 0.263 157 E C 0.377 176.993 176.600 0.026 0.000 1.073 157 E CA -0.191 56.230 56.400 0.035 0.000 0.894 157 E CB 0.720 30.444 29.700 0.040 0.000 1.008 157 E HN 0.626 nan 8.360 nan 0.000 0.420 158 E N 0.808 121.014 120.200 0.009 0.000 2.158 158 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 158 E C -0.189 176.421 176.600 0.017 0.000 0.982 158 E CA 0.836 57.242 56.400 0.010 0.000 0.823 158 E CB 0.338 30.037 29.700 -0.001 0.000 0.766 158 E HN 0.423 nan 8.360 nan 0.000 0.468 159 E N -0.505 119.705 120.200 0.017 0.000 2.317 159 E HA 0.555 4.905 4.350 -0.000 0.000 0.270 159 E C -1.423 175.206 176.600 0.050 0.000 0.885 159 E CA -0.713 55.705 56.400 0.030 0.000 0.760 159 E CB 2.190 31.903 29.700 0.021 0.000 1.227 159 E HN 0.026 nan 8.360 nan 0.000 0.434 160 A N 2.048 124.909 122.820 0.069 0.000 2.305 160 A HA 0.485 4.805 4.320 -0.000 0.000 0.322 160 A C -0.919 176.737 177.584 0.121 0.000 1.187 160 A CA -0.568 51.527 52.037 0.097 0.000 0.825 160 A CB 0.517 19.574 19.000 0.094 0.000 1.164 160 A HN 0.474 nan 8.150 nan 0.000 0.498 161 L N 3.821 125.135 121.223 0.153 0.000 2.313 161 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 161 L C -0.763 176.254 176.870 0.244 0.000 1.092 161 L CA 0.146 55.111 54.840 0.207 0.000 0.831 161 L CB 0.313 42.503 42.059 0.219 0.000 1.159 161 L HN 0.503 nan 8.230 nan 0.000 0.442 162 I N 5.443 126.182 120.570 0.282 0.000 2.545 162 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 162 I C -0.961 175.360 176.117 0.340 0.000 1.040 162 I CA -0.677 60.775 61.300 0.252 0.000 1.068 162 I CB 1.464 39.548 38.000 0.140 0.000 1.251 162 I HN 0.492 nan 8.210 nan 0.000 0.424 163 Y N 6.441 126.808 120.300 0.111 0.000 2.328 163 Y HA 0.664 5.214 4.550 -0.000 0.000 0.337 163 Y C -0.895 175.033 175.900 0.046 0.000 1.008 163 Y CA -0.613 57.494 58.100 0.011 0.000 1.129 163 Y CB 1.404 39.780 38.460 -0.141 0.000 1.185 163 Y HN 0.506 nan 8.280 nan 0.000 0.476 164 L N 5.629 126.696 121.223 -0.259 0.000 2.592 164 L HA 0.344 4.684 4.340 -0.000 0.000 0.258 164 L C -0.627 176.153 176.870 -0.149 0.000 0.926 164 L CA -0.565 54.169 54.840 -0.176 0.000 0.885 164 L CB 1.832 43.714 42.059 -0.295 0.000 1.380 164 L HN 0.758 nan 8.230 nan 0.000 0.415 165 N N 3.663 122.296 118.700 -0.112 0.000 2.740 165 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 165 N C -0.154 175.265 175.510 -0.153 0.000 1.062 165 N CA 1.442 54.460 53.050 -0.053 0.000 0.704 165 N CB -0.646 37.833 38.487 -0.015 0.000 0.968 165 N HN 0.796 nan 8.380 nan 0.000 0.547 166 R N -2.703 117.606 120.500 -0.318 0.000 3.770 166 R HA -0.243 4.097 4.340 -0.000 0.000 0.305 166 R C -0.354 175.684 176.300 -0.437 0.000 1.184 166 R CA 1.415 57.332 56.100 -0.306 0.000 0.823 166 R CB -1.645 28.633 30.300 -0.036 0.000 1.285 166 R HN 0.549 nan 8.270 nan 0.000 0.499 167 R N -0.503 119.526 120.500 -0.784 0.000 2.739 167 R HA 0.366 4.706 4.340 -0.000 0.000 0.271 167 R C -1.032 174.882 176.300 -0.644 0.000 1.010 167 R CA -0.915 54.868 56.100 -0.529 0.000 0.897 167 R CB 1.224 31.301 30.300 -0.372 0.000 1.236 167 R HN -0.072 nan 8.270 nan 0.000 0.466 168 Y N 0.683 120.878 120.300 -0.175 0.000 2.309 168 Y HA 0.240 4.790 4.550 -0.000 0.000 0.327 168 Y C 0.284 176.006 175.900 -0.295 0.000 1.172 168 Y CA 0.331 58.418 58.100 -0.021 0.000 1.280 168 Y CB 0.824 39.344 38.460 0.101 0.000 1.234 168 Y HN 0.436 nan 8.280 nan 0.000 0.512 169 H N -0.060 119.121 119.070 0.184 0.000 2.821 169 H HA 0.495 5.051 4.556 -0.000 0.000 0.373 169 H C -1.110 174.282 175.328 0.107 0.000 1.165 169 H CA -1.373 54.733 56.048 0.096 0.000 1.154 169 H CB 1.527 31.310 29.762 0.034 0.000 1.765 169 H HN 0.406 nan 8.280 nan 0.000 0.549 170 K N 1.657 122.168 120.400 0.186 0.000 2.307 170 K HA 0.421 4.741 4.320 -0.000 0.000 0.263 170 K C -1.280 175.379 176.600 0.099 0.000 0.973 170 K CA -0.848 55.510 56.287 0.119 0.000 0.846 170 K CB 2.023 34.562 32.500 0.066 0.000 1.100 170 K HN 0.174 nan 8.250 nan 0.000 0.438 171 L N 2.878 124.151 121.223 0.083 0.000 2.325 171 L HA 0.246 4.586 4.340 -0.000 0.000 0.281 171 L C -0.500 176.396 176.870 0.042 0.000 1.004 171 L CA -0.191 54.681 54.840 0.055 0.000 0.823 171 L CB 1.288 43.374 42.059 0.045 0.000 1.236 171 L HN 0.535 nan 8.230 nan 0.000 0.415 172 E N 3.926 124.144 120.200 0.030 0.000 2.415 172 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 172 E C -0.317 176.297 176.600 0.023 0.000 0.995 172 E CA -0.247 56.166 56.400 0.023 0.000 0.915 172 E CB 0.760 30.469 29.700 0.016 0.000 0.951 172 E HN 0.438 nan 8.360 nan 0.000 0.449 173 L N 0.000 121.238 121.223 0.026 0.000 2.949 173 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 173 L CA 0.000 54.856 54.840 0.026 0.000 0.813 173 L CB 0.000 42.078 42.059 0.031 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502