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 2qba_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 K N 1.728 122.162 120.400 0.056 0.000 2.335 2 K HA 0.256 4.576 4.320 0.000 0.000 0.341 2 K C -0.985 175.667 176.600 0.087 0.000 1.578 2 K CA -0.148 56.176 56.287 0.061 0.000 1.032 2 K CB -0.142 32.377 32.500 0.033 0.000 1.422 2 K HN 0.400 nan 8.250 nan 0.000 0.478 3 T N 0.010 114.654 114.554 0.151 0.000 2.906 3 T HA -0.002 4.348 4.350 0.000 0.000 0.329 3 T C 0.601 175.359 174.700 0.097 0.000 1.091 3 T CA -0.454 61.797 62.100 0.252 0.000 1.127 3 T CB 0.345 69.493 68.868 0.467 0.000 1.035 3 T HN 0.372 nan 8.240 nan 0.000 0.547 4 F N 1.096 120.923 119.950 -0.206 0.000 2.689 4 F HA 0.161 4.688 4.527 0.000 0.000 0.312 4 F C 1.154 176.373 175.800 -0.969 0.000 1.119 4 F CA 1.487 59.138 58.000 -0.582 0.000 1.329 4 F CB 0.311 38.976 39.000 -0.558 0.000 1.024 4 F HN 0.867 nan 8.300 nan 0.000 0.643 5 T N 3.979 117.504 114.554 -1.715 0.000 3.888 5 T HA 0.464 4.814 4.350 0.000 0.000 0.274 5 T C -0.758 173.205 174.700 -1.227 0.000 0.639 5 T CA -0.222 61.190 62.100 -1.147 0.000 1.047 5 T CB -0.824 67.757 68.868 -0.478 0.000 1.111 5 T HN 1.094 nan 8.240 nan 0.000 0.497 6 A N 4.823 126.893 122.820 -1.250 0.000 2.609 6 A HA 0.421 4.742 4.320 0.000 0.000 0.232 6 A C 0.394 177.773 177.584 -0.343 0.000 1.041 6 A CA 0.413 52.087 52.037 -0.605 0.000 0.753 6 A CB 0.204 19.096 19.000 -0.181 0.000 0.966 6 A HN 0.679 nan 8.150 nan 0.000 0.510 7 K N 3.168 123.459 120.400 -0.182 0.000 2.185 7 K HA 0.324 4.644 4.320 0.000 0.000 0.269 7 K C -2.498 174.075 176.600 -0.044 0.000 0.987 7 K CA -2.159 54.069 56.287 -0.098 0.000 0.865 7 K CB 0.925 33.389 32.500 -0.060 0.000 1.090 7 K HN 0.261 nan 8.250 nan 0.000 0.450 8 P HA -0.158 nan 4.420 nan 0.000 0.231 8 P C 0.190 177.497 177.300 0.013 0.000 1.154 8 P CA 1.298 64.395 63.100 -0.006 0.000 0.762 8 P CB 0.428 32.131 31.700 0.005 0.000 0.790 9 E N -2.179 118.028 120.200 0.012 0.000 2.207 9 E HA -0.010 4.340 4.350 0.000 0.000 0.197 9 E C 1.190 177.810 176.600 0.034 0.000 0.914 9 E CA 0.904 57.318 56.400 0.024 0.000 0.914 9 E CB -1.115 28.596 29.700 0.018 0.000 0.893 9 E HN 0.115 nan 8.360 nan 0.000 0.479 10 T N 0.140 114.714 114.554 0.033 0.000 3.953 10 T HA 0.223 4.573 4.350 0.000 0.000 0.236 10 T C 0.214 174.953 174.700 0.065 0.000 0.861 10 T CA -0.333 61.798 62.100 0.051 0.000 0.909 10 T CB -1.099 67.806 68.868 0.062 0.000 1.240 10 T HN -0.218 nan 8.240 nan 0.000 0.683 11 V N 2.406 122.356 119.914 0.060 0.000 2.617 11 V HA 0.363 4.483 4.120 0.000 0.000 0.298 11 V C 1.485 177.631 176.094 0.086 0.000 1.048 11 V CA -1.009 61.334 62.300 0.071 0.000 0.964 11 V CB 1.736 33.597 31.823 0.063 0.000 1.004 11 V HN 0.554 nan 8.190 nan 0.000 0.466 12 K N 3.041 123.499 120.400 0.096 0.000 2.056 12 K HA 0.163 4.483 4.320 0.000 0.000 0.205 12 K C 0.947 177.639 176.600 0.154 0.000 1.035 12 K CA 0.174 56.528 56.287 0.112 0.000 0.955 12 K CB 0.035 32.602 32.500 0.111 0.000 0.769 12 K HN 0.514 nan 8.250 nan 0.000 0.447 13 R N 0.665 121.273 120.500 0.180 0.000 2.064 13 R HA -0.172 4.168 4.340 0.000 0.000 0.083 13 R C -0.744 175.752 176.300 0.326 0.000 0.934 13 R CA 2.070 58.333 56.100 0.273 0.000 1.811 13 R CB -2.542 27.989 30.300 0.384 0.000 0.414 13 R HN 0.783 nan 8.270 nan 0.000 0.707 14 D N -1.091 119.474 120.400 0.274 0.000 10.657 14 D HA -0.188 4.452 4.640 0.000 0.000 0.325 14 D C -0.591 175.849 176.300 0.233 0.000 3.084 14 D CA 1.463 55.588 54.000 0.209 0.000 2.723 14 D CB -0.555 40.365 40.800 0.200 0.000 1.185 14 D HN 0.247 nan 8.370 nan 0.000 0.923 15 W N 1.066 122.288 121.300 -0.130 0.000 2.359 15 W HA 0.581 5.241 4.660 0.000 0.000 0.344 15 W C 0.426 176.751 176.519 -0.323 0.000 1.170 15 W CA 0.161 57.471 57.345 -0.059 0.000 1.296 15 W CB 0.622 30.010 29.460 -0.121 0.000 1.197 15 W HN 0.346 nan 8.180 nan 0.000 0.618 16 Y N -0.581 119.886 120.300 0.278 0.000 2.705 16 Y HA 0.659 5.209 4.550 0.000 0.000 0.332 16 Y C -0.694 175.288 175.900 0.137 0.000 1.221 16 Y CA -1.389 56.804 58.100 0.156 0.000 1.059 16 Y CB 1.337 39.835 38.460 0.064 0.000 1.298 16 Y HN -0.021 nan 8.280 nan 0.000 0.459 17 V N 1.276 121.331 119.914 0.235 0.000 2.932 17 V HA 0.769 4.889 4.120 0.000 0.000 0.307 17 V C -1.444 174.684 176.094 0.056 0.000 1.147 17 V CA -0.768 61.579 62.300 0.079 0.000 0.951 17 V CB 2.197 33.972 31.823 -0.081 0.000 1.031 17 V HN 0.570 nan 8.190 nan 0.000 0.426 18 V N 2.185 122.114 119.914 0.025 0.000 3.120 18 V HA 0.688 4.808 4.120 0.000 0.000 0.303 18 V C -2.082 174.022 176.094 0.016 0.000 1.238 18 V CA -0.383 61.929 62.300 0.020 0.000 1.008 18 V CB 2.565 34.400 31.823 0.020 0.000 1.064 18 V HN 1.012 nan 8.190 nan 0.000 0.434 19 D N 4.139 124.549 120.400 0.016 0.000 2.461 19 D HA 0.586 5.226 4.640 0.000 0.000 0.240 19 D C 0.027 176.343 176.300 0.028 0.000 1.094 19 D CA 0.088 54.101 54.000 0.022 0.000 0.868 19 D CB 1.571 42.380 40.800 0.015 0.000 1.062 19 D HN 0.892 nan 8.370 nan 0.000 0.530 20 A N 3.668 126.510 122.820 0.037 0.000 2.906 20 A HA 0.389 4.709 4.320 0.000 0.000 0.289 20 A C 0.930 178.541 177.584 0.046 0.000 1.675 20 A CA -0.069 51.993 52.037 0.041 0.000 1.372 20 A CB -0.274 18.756 19.000 0.050 0.000 1.091 20 A HN 0.588 nan 8.150 nan 0.000 0.579 21 T N 1.156 115.733 114.554 0.038 0.000 3.608 21 T HA 0.167 4.517 4.350 0.000 0.000 0.213 21 T C 1.971 176.696 174.700 0.042 0.000 0.897 21 T CA 0.747 62.871 62.100 0.039 0.000 1.533 21 T CB -0.590 68.296 68.868 0.030 0.000 1.504 21 T HN 0.559 nan 8.240 nan 0.000 0.446 22 G N 2.753 111.572 108.800 0.032 0.000 2.708 22 G HA2 -0.013 3.947 3.960 0.000 0.000 0.210 22 G HA3 -0.013 3.947 3.960 0.000 0.000 0.210 22 G C 0.389 175.307 174.900 0.030 0.000 1.141 22 G CA 0.117 45.234 45.100 0.030 0.000 0.788 22 G HN 0.197 nan 8.290 nan 0.000 0.531 23 K N 0.903 121.324 120.400 0.034 0.000 2.382 23 K HA 0.095 4.415 4.320 0.000 0.000 0.275 23 K C 1.522 178.146 176.600 0.040 0.000 1.009 23 K CA 0.195 56.502 56.287 0.033 0.000 0.970 23 K CB 0.840 33.361 32.500 0.035 0.000 0.934 23 K HN 0.170 nan 8.250 nan 0.000 0.479 24 T N -0.093 114.478 114.554 0.027 0.000 3.160 24 T HA 0.005 4.355 4.350 0.000 0.000 0.257 24 T C 0.891 175.607 174.700 0.027 0.000 1.147 24 T CA -0.502 61.610 62.100 0.020 0.000 1.064 24 T CB -0.324 68.546 68.868 0.003 0.000 0.949 24 T HN 0.516 nan 8.240 nan 0.000 0.526 25 L N -0.325 120.928 121.223 0.050 0.000 0.586 25 L HA -0.176 4.164 4.340 0.000 0.000 0.356 25 L C 1.016 177.914 176.870 0.045 0.000 1.004 25 L CA 1.566 56.448 54.840 0.071 0.000 1.223 25 L CB -1.409 40.719 42.059 0.114 0.000 0.012 25 L HN 0.887 nan 8.230 nan 0.000 0.092 26 G N 3.887 112.722 108.800 0.058 0.000 4.825 26 G HA2 -0.452 3.508 3.960 0.000 0.000 0.224 26 G HA3 -0.452 3.508 3.960 0.000 0.000 0.224 26 G C 1.129 176.046 174.900 0.027 0.000 1.356 26 G CA 1.034 46.159 45.100 0.042 0.000 0.966 26 G HN 0.942 nan 8.290 nan 0.000 0.690 27 R N 0.781 121.291 120.500 0.017 0.000 2.211 27 R HA 0.024 4.364 4.340 0.000 0.000 0.240 27 R C 2.735 179.041 176.300 0.010 0.000 1.144 27 R CA 1.780 57.886 56.100 0.010 0.000 0.992 27 R CB -0.279 30.024 30.300 0.005 0.000 0.869 27 R HN 0.693 nan 8.270 nan 0.000 0.462 28 L N -2.033 119.200 121.223 0.018 0.000 2.316 28 L HA 0.295 4.635 4.340 0.000 0.000 0.207 28 L C 2.247 179.126 176.870 0.016 0.000 1.070 28 L CA 1.056 55.904 54.840 0.013 0.000 0.820 28 L CB -0.262 41.809 42.059 0.020 0.000 0.992 28 L HN -0.039 nan 8.230 nan 0.000 0.466 29 A N 0.147 122.986 122.820 0.031 0.000 1.908 29 A HA -0.254 4.066 4.320 0.000 0.000 0.218 29 A C 2.401 180.002 177.584 0.028 0.000 1.181 29 A CA 2.526 54.586 52.037 0.039 0.000 0.627 29 A CB -1.471 17.566 19.000 0.062 0.000 0.818 29 A HN 0.585 nan 8.150 nan 0.000 0.445 30 T N -1.100 113.469 114.554 0.024 0.000 2.635 30 T HA -0.239 4.112 4.350 0.000 0.000 0.267 30 T C 1.904 176.610 174.700 0.010 0.000 1.040 30 T CA 2.238 64.349 62.100 0.018 0.000 1.156 30 T CB -0.292 68.584 68.868 0.014 0.000 0.863 30 T HN 0.555 nan 8.240 nan 0.000 0.430 31 E N 0.401 120.601 120.200 0.001 0.000 2.051 31 E HA -0.027 4.323 4.350 0.000 0.000 0.192 31 E C 2.254 178.843 176.600 -0.019 0.000 0.991 31 E CA 1.150 57.542 56.400 -0.013 0.000 0.799 31 E CB -0.651 29.032 29.700 -0.029 0.000 0.748 31 E HN 0.589 nan 8.360 nan 0.000 0.449 32 L N -0.075 121.137 121.223 -0.019 0.000 1.997 32 L HA -0.301 4.039 4.340 0.000 0.000 0.216 32 L C 2.503 179.360 176.870 -0.022 0.000 1.074 32 L CA 1.640 56.463 54.840 -0.029 0.000 0.763 32 L CB -0.687 41.364 42.059 -0.014 0.000 0.890 32 L HN 0.245 nan 8.230 nan 0.000 0.434 33 A N -0.556 122.265 122.820 0.001 0.000 1.883 33 A HA -0.252 4.068 4.320 0.000 0.000 0.217 33 A C 2.433 180.020 177.584 0.005 0.000 1.186 33 A CA 1.694 53.736 52.037 0.010 0.000 0.624 33 A CB -0.646 18.371 19.000 0.028 0.000 0.822 33 A HN 0.299 nan 8.150 nan 0.000 0.444 34 R N -0.652 119.857 120.500 0.014 0.000 2.127 34 R HA -0.147 4.193 4.340 0.000 0.000 0.238 34 R C 2.218 178.558 176.300 0.068 0.000 1.134 34 R CA 1.678 57.797 56.100 0.030 0.000 0.975 34 R CB -0.323 30.001 30.300 0.039 0.000 0.865 34 R HN 0.414 nan 8.270 nan 0.000 0.447 35 R N 0.037 120.573 120.500 0.059 0.000 2.057 35 R HA 0.006 4.346 4.340 0.000 0.000 0.229 35 R C 2.164 178.475 176.300 0.017 0.000 1.136 35 R CA 0.895 57.053 56.100 0.097 0.000 0.952 35 R CB -0.716 29.560 30.300 -0.041 0.000 0.848 35 R HN 0.108 nan 8.270 nan 0.000 0.430 36 L N 0.562 121.754 121.223 -0.051 0.000 2.127 36 L HA -0.091 4.249 4.340 0.000 0.000 0.211 36 L C 2.190 179.007 176.870 -0.088 0.000 1.089 36 L CA 1.653 56.429 54.840 -0.108 0.000 0.757 36 L CB -0.921 41.069 42.059 -0.115 0.000 0.899 36 L HN 0.238 nan 8.230 nan 0.000 0.434 37 R N -0.238 120.228 120.500 -0.056 0.000 2.240 37 R HA 0.038 4.378 4.340 0.000 0.000 0.203 37 R C 1.013 177.257 176.300 -0.094 0.000 1.011 37 R CA 0.704 56.770 56.100 -0.057 0.000 1.007 37 R CB 0.066 30.348 30.300 -0.031 0.000 0.911 37 R HN 0.417 nan 8.270 nan 0.000 0.468 38 G N 1.813 110.530 108.800 -0.138 0.000 2.246 38 G HA2 -0.331 3.629 3.960 0.000 0.000 0.273 38 G HA3 -0.331 3.629 3.960 0.000 0.000 0.273 38 G C 0.469 175.167 174.900 -0.337 0.000 1.055 38 G CA 0.750 45.654 45.100 -0.326 0.000 0.851 38 G HN 0.379 nan 8.290 nan 0.000 0.500 39 K N 0.035 120.313 120.400 -0.203 0.000 2.296 39 K HA 0.008 4.328 4.320 0.000 0.000 0.200 39 K C 2.138 178.680 176.600 -0.095 0.000 1.048 39 K CA 1.737 57.961 56.287 -0.106 0.000 0.966 39 K CB -0.224 32.258 32.500 -0.029 0.000 0.754 39 K HN 0.832 nan 8.250 nan 0.000 0.466 40 H N -1.289 117.770 119.070 -0.019 0.000 2.462 40 H HA 0.111 4.667 4.556 0.000 0.000 0.292 40 H C 0.488 175.812 175.328 -0.005 0.000 1.049 40 H CA 0.684 56.720 56.048 -0.020 0.000 1.334 40 H CB -0.074 29.663 29.762 -0.042 0.000 1.404 40 H HN 0.020 nan 8.280 nan 0.000 0.544 41 K N 0.526 120.760 120.400 -0.276 0.000 2.976 41 K HA 0.506 4.826 4.320 0.000 0.000 0.335 41 K C 0.439 177.019 176.600 -0.033 0.000 0.990 41 K CA -0.158 56.082 56.287 -0.077 0.000 1.231 41 K CB 0.139 32.560 32.500 -0.133 0.000 1.331 41 K HN 0.191 nan 8.250 nan 0.000 0.556 42 A N 1.862 124.678 122.820 -0.007 0.000 3.293 42 A HA 0.017 4.337 4.320 0.000 0.000 0.282 42 A C 0.964 178.609 177.584 0.101 0.000 1.394 42 A CA -0.189 51.869 52.037 0.036 0.000 1.118 42 A CB -0.497 18.497 19.000 -0.010 0.000 1.133 42 A HN 0.689 nan 8.150 nan 0.000 0.627 43 E N 0.371 120.598 120.200 0.044 0.000 2.444 43 E HA -0.245 4.105 4.350 0.000 0.000 0.205 43 E C -0.052 176.645 176.600 0.161 0.000 1.054 43 E CA 0.389 56.818 56.400 0.048 0.000 0.873 43 E CB -0.232 29.458 29.700 -0.017 0.000 0.793 43 E HN 0.771 nan 8.360 nan 0.000 0.549 44 Y N 0.922 121.270 120.300 0.081 0.000 2.736 44 Y HA -0.183 4.367 4.550 0.000 0.000 0.403 44 Y C -0.114 175.818 175.900 0.053 0.000 1.421 44 Y CA 1.108 59.283 58.100 0.124 0.000 1.925 44 Y CB -0.367 38.255 38.460 0.271 0.000 1.356 44 Y HN -0.045 nan 8.280 nan 0.000 0.442 45 T N 4.965 119.675 114.554 0.260 0.000 5.087 45 T HA 0.038 4.389 4.350 0.000 0.000 0.147 45 T C -2.064 172.511 174.700 -0.208 0.000 0.560 45 T CA -0.391 61.625 62.100 -0.140 0.000 0.606 45 T CB -0.544 68.144 68.868 -0.300 0.000 0.800 45 T HN 0.381 nan 8.240 nan 0.000 0.321 46 P HA -0.114 nan 4.420 nan 0.000 0.221 46 P C 0.619 177.934 177.300 0.025 0.000 1.141 46 P CA 1.460 64.572 63.100 0.019 0.000 0.794 46 P CB -0.284 31.465 31.700 0.080 0.000 0.764 47 H N -4.089 114.992 119.070 0.019 0.000 2.505 47 H HA 0.475 5.031 4.556 0.000 0.000 0.289 47 H C -0.337 174.987 175.328 -0.006 0.000 1.052 47 H CA -0.581 55.469 56.048 0.004 0.000 1.156 47 H CB -0.235 29.527 29.762 0.000 0.000 1.507 47 H HN -0.185 nan 8.280 nan 0.000 0.548 48 V N 1.052 120.833 119.914 -0.221 0.000 2.686 48 V HA 0.075 4.195 4.120 0.000 0.000 0.306 48 V C -0.783 175.255 176.094 -0.093 0.000 1.065 48 V CA -1.115 61.094 62.300 -0.152 0.000 0.894 48 V CB 2.050 33.732 31.823 -0.235 0.000 1.004 48 V HN 0.351 nan 8.190 nan 0.000 0.424 49 D N 3.287 123.654 120.400 -0.054 0.000 2.367 49 D HA 0.121 4.761 4.640 0.000 0.000 0.255 49 D C 1.165 177.436 176.300 -0.048 0.000 1.300 49 D CA 0.464 54.431 54.000 -0.054 0.000 0.959 49 D CB 0.994 41.763 40.800 -0.052 0.000 1.064 49 D HN 0.734 nan 8.370 nan 0.000 0.509 50 T N 0.402 114.922 114.554 -0.056 0.000 3.134 50 T HA 0.350 4.700 4.350 0.000 0.000 0.260 50 T C 1.064 175.729 174.700 -0.059 0.000 1.027 50 T CA -0.366 61.712 62.100 -0.037 0.000 0.913 50 T CB 0.190 69.039 68.868 -0.032 0.000 1.046 50 T HN 0.251 nan 8.240 nan 0.000 0.553 51 G N 0.894 109.643 108.800 -0.084 0.000 2.636 51 G HA2 0.349 4.309 3.960 0.000 0.000 0.246 51 G HA3 0.349 4.309 3.960 0.000 0.000 0.246 51 G C -0.081 174.799 174.900 -0.033 0.000 1.216 51 G CA -0.430 44.617 45.100 -0.089 0.000 0.854 51 G HN 0.144 nan 8.290 nan 0.000 0.572 52 D N -0.714 119.719 120.400 0.055 0.000 1.889 52 D HA 0.033 4.673 4.640 0.000 0.000 0.278 52 D C 0.142 176.445 176.300 0.005 0.000 1.077 52 D CA 0.830 54.929 54.000 0.166 0.000 0.968 52 D CB 0.069 40.983 40.800 0.191 0.000 1.201 52 D HN 0.371 nan 8.370 nan 0.000 0.448 53 Y N -1.281 118.960 120.300 -0.098 0.000 3.022 53 Y HA 0.195 4.745 4.550 0.000 0.000 0.275 53 Y C -0.205 175.477 175.900 -0.364 0.000 1.071 53 Y CA -0.629 57.195 58.100 -0.460 0.000 1.276 53 Y CB 0.438 38.261 38.460 -1.061 0.000 1.325 53 Y HN 0.045 nan 8.280 nan 0.000 0.594 54 I N 3.409 123.976 120.570 -0.005 0.000 3.076 54 I HA -0.088 4.082 4.170 0.000 0.000 0.321 54 I C 0.042 176.143 176.117 -0.026 0.000 1.216 54 I CA 0.664 61.980 61.300 0.027 0.000 1.460 54 I CB -0.014 37.951 38.000 -0.059 0.000 1.313 54 I HN 0.230 nan 8.210 nan 0.000 0.546 55 I N 6.847 127.460 120.570 0.071 0.000 2.468 55 I HA 0.523 4.693 4.170 0.000 0.000 0.285 55 I C -0.413 175.773 176.117 0.115 0.000 1.039 55 I CA -1.028 60.337 61.300 0.110 0.000 1.074 55 I CB 1.390 39.566 38.000 0.293 0.000 1.228 55 I HN 0.276 nan 8.210 nan 0.000 0.436 56 V N 5.438 125.404 119.914 0.087 0.000 3.376 56 V HA 0.085 4.205 4.120 0.000 0.000 0.303 56 V C 0.649 176.824 176.094 0.135 0.000 1.100 56 V CA -0.045 62.304 62.300 0.081 0.000 1.126 56 V CB 1.362 33.221 31.823 0.059 0.000 1.085 56 V HN 0.811 nan 8.190 nan 0.000 0.480 57 L N 1.378 122.658 121.223 0.096 0.000 3.468 57 L HA 0.386 4.726 4.340 0.000 0.000 0.181 57 L C 1.688 178.624 176.870 0.111 0.000 1.344 57 L CA 0.926 55.826 54.840 0.100 0.000 1.236 57 L CB -0.605 41.469 42.059 0.025 0.000 1.635 57 L HN 0.632 nan 8.230 nan 0.000 0.759 58 N N 0.542 119.283 118.700 0.068 0.000 2.022 58 N HA -0.054 4.686 4.740 0.000 0.000 0.194 58 N C 1.438 176.983 175.510 0.058 0.000 1.057 58 N CA 2.306 55.392 53.050 0.060 0.000 0.849 58 N CB -0.502 38.010 38.487 0.041 0.000 1.044 58 N HN 0.622 nan 8.380 nan 0.000 0.424 59 A N 0.401 123.253 122.820 0.053 0.000 2.068 59 A HA -0.345 3.975 4.320 0.000 0.000 0.231 59 A C 1.356 178.961 177.584 0.036 0.000 0.430 59 A CA 2.188 54.256 52.037 0.051 0.000 1.105 59 A CB -2.559 16.471 19.000 0.051 0.000 1.437 59 A HN 0.672 nan 8.150 nan 0.000 0.706 60 D N -0.000 120.410 120.400 0.018 0.000 2.411 60 D HA -0.092 4.548 4.640 0.000 0.000 0.226 60 D C 0.918 177.221 176.300 0.004 0.000 0.988 60 D CA 1.477 55.471 54.000 -0.011 0.000 0.938 60 D CB -0.257 40.536 40.800 -0.012 0.000 0.883 60 D HN 0.732 nan 8.370 nan 0.000 0.525 61 K N 0.489 120.907 120.400 0.030 0.000 2.792 61 K HA 0.202 4.522 4.320 0.000 0.000 0.207 61 K C -0.485 176.153 176.600 0.063 0.000 1.103 61 K CA -0.345 55.967 56.287 0.041 0.000 1.048 61 K CB 2.015 34.536 32.500 0.034 0.000 0.777 61 K HN -0.045 nan 8.250 nan 0.000 0.468 62 V N 1.046 121.012 119.914 0.087 0.000 2.567 62 V HA 0.573 4.693 4.120 0.000 0.000 0.289 62 V C -0.063 176.127 176.094 0.161 0.000 1.049 62 V CA -0.442 61.925 62.300 0.113 0.000 0.969 62 V CB 1.201 33.101 31.823 0.128 0.000 0.995 62 V HN 0.393 nan 8.190 nan 0.000 0.471 63 A N 4.604 127.494 122.820 0.117 0.000 2.296 63 A HA 0.582 4.902 4.320 0.000 0.000 0.264 63 A C 0.617 178.252 177.584 0.084 0.000 1.097 63 A CA 0.473 52.571 52.037 0.102 0.000 0.811 63 A CB 1.408 20.439 19.000 0.052 0.000 1.072 63 A HN 1.501 nan 8.150 nan 0.000 0.495 64 V N -1.068 118.841 119.914 -0.008 0.000 3.309 64 V HA 0.283 4.403 4.120 0.000 0.000 0.268 64 V C 0.504 176.505 176.094 -0.155 0.000 1.631 64 V CA 1.471 63.668 62.300 -0.172 0.000 1.018 64 V CB -0.728 30.738 31.823 -0.596 0.000 0.841 64 V HN 1.625 nan 8.190 nan 0.000 0.418 65 T N -0.338 114.164 114.554 -0.088 0.000 0.541 65 T HA 0.186 4.536 4.350 0.000 0.000 0.774 65 T C 0.593 175.243 174.700 -0.083 0.000 0.992 65 T CA 0.715 62.775 62.100 -0.067 0.000 4.077 65 T CB -1.181 67.650 68.868 -0.061 0.000 2.303 65 T HN 2.365 nan 8.240 nan 0.000 0.398 66 G N 2.571 111.338 108.800 -0.055 0.000 2.606 66 G HA2 -0.301 3.659 3.960 0.000 0.000 0.285 66 G HA3 -0.301 3.659 3.960 0.000 0.000 0.285 66 G C 0.459 175.329 174.900 -0.050 0.000 1.311 66 G CA 0.652 45.721 45.100 -0.051 0.000 0.922 66 G HN 1.140 nan 8.290 nan 0.000 0.559 67 N N 0.607 119.280 118.700 -0.045 0.000 2.370 67 N HA 0.011 4.751 4.740 0.000 0.000 0.198 67 N C 1.847 177.328 175.510 -0.047 0.000 1.156 67 N CA 0.696 53.728 53.050 -0.029 0.000 0.839 67 N CB 0.215 38.692 38.487 -0.017 0.000 0.989 67 N HN 0.619 nan 8.380 nan 0.000 0.468 68 K N 0.910 121.245 120.400 -0.107 0.000 2.228 68 K HA -0.171 4.149 4.320 0.000 0.000 0.205 68 K C 1.911 178.430 176.600 -0.134 0.000 1.045 68 K CA 1.024 57.196 56.287 -0.192 0.000 0.931 68 K CB 0.010 32.298 32.500 -0.354 0.000 0.727 68 K HN 0.024 nan 8.250 nan 0.000 0.458 69 R N 0.515 121.001 120.500 -0.024 0.000 2.091 69 R HA -0.109 4.231 4.340 0.000 0.000 0.238 69 R C 1.989 178.405 176.300 0.193 0.000 1.136 69 R CA 2.108 58.338 56.100 0.217 0.000 0.959 69 R CB -0.195 30.209 30.300 0.173 0.000 0.856 69 R HN 0.399 nan 8.270 nan 0.000 0.437 70 T N -4.563 110.044 114.554 0.089 0.000 3.040 70 T HA 0.221 4.571 4.350 0.000 0.000 0.266 70 T C -0.146 174.578 174.700 0.039 0.000 1.005 70 T CA -0.209 61.932 62.100 0.069 0.000 0.906 70 T CB 0.460 69.356 68.868 0.047 0.000 1.082 70 T HN -0.056 nan 8.240 nan 0.000 0.531 71 D N 0.580 120.988 120.400 0.014 0.000 2.895 71 D HA 0.337 4.977 4.640 0.000 0.000 0.350 71 D C 0.661 176.930 176.300 -0.051 0.000 1.389 71 D CA -0.356 53.637 54.000 -0.012 0.000 0.812 71 D CB 0.671 41.459 40.800 -0.019 0.000 1.164 71 D HN -0.012 nan 8.370 nan 0.000 0.455 72 K N 0.005 120.376 120.400 -0.048 0.000 3.013 72 K HA 0.415 4.735 4.320 0.000 0.000 0.321 72 K C 1.105 177.596 176.600 -0.182 0.000 1.004 72 K CA 0.226 56.424 56.287 -0.148 0.000 1.441 72 K CB 0.097 32.549 32.500 -0.080 0.000 1.653 72 K HN 0.011 nan 8.250 nan 0.000 0.661 73 V N -4.611 115.106 119.914 -0.328 0.000 6.196 73 V HA 0.216 4.336 4.120 0.000 0.000 0.082 73 V C -0.548 175.275 176.094 -0.452 0.000 0.959 73 V CA -0.480 61.580 62.300 -0.399 0.000 0.940 73 V CB -0.515 31.184 31.823 -0.207 0.000 1.497 73 V HN 0.632 nan 8.190 nan 0.000 0.665 74 Y N 0.908 121.080 120.300 -0.214 0.000 2.852 74 Y HA -0.160 4.390 4.550 0.000 0.000 0.103 74 Y C -0.651 175.118 175.900 -0.219 0.000 1.903 74 Y CA 0.123 58.148 58.100 -0.125 0.000 1.090 74 Y CB -1.647 36.774 38.460 -0.065 0.000 1.730 74 Y HN 0.539 nan 8.280 nan 0.000 0.315 75 Y N 2.591 123.032 120.300 0.236 0.000 2.446 75 Y HA 0.671 5.221 4.550 0.000 0.000 0.338 75 Y C 0.522 176.575 175.900 0.255 0.000 1.055 75 Y CA -0.733 57.489 58.100 0.203 0.000 1.101 75 Y CB 1.495 40.029 38.460 0.123 0.000 1.221 75 Y HN 0.465 nan 8.280 nan 0.000 0.460 76 H N 1.415 120.646 119.070 0.268 0.000 3.085 76 H HA 0.267 4.823 4.556 0.000 0.000 0.356 76 H C -2.128 173.326 175.328 0.209 0.000 1.178 76 H CA -0.694 55.468 56.048 0.190 0.000 1.214 76 H CB 1.233 31.063 29.762 0.113 0.000 1.881 76 H HN 0.892 nan 8.280 nan 0.000 0.538 77 H N 2.730 121.633 119.070 -0.277 0.000 2.463 77 H HA 0.145 4.701 4.556 0.000 0.000 0.332 77 H C 0.681 175.828 175.328 -0.301 0.000 1.127 77 H CA 0.399 56.272 56.048 -0.292 0.000 1.238 77 H CB 2.073 31.782 29.762 -0.089 0.000 1.478 77 H HN 0.853 nan 8.280 nan 0.000 0.499 78 T N 0.501 114.632 114.554 -0.705 0.000 3.067 78 T HA 0.094 4.444 4.350 0.000 0.000 0.261 78 T C 1.330 175.973 174.700 -0.096 0.000 1.110 78 T CA 0.818 62.710 62.100 -0.346 0.000 1.113 78 T CB -0.033 68.637 68.868 -0.329 0.000 0.917 78 T HN 0.874 nan 8.240 nan 0.000 0.499 79 G N 0.744 109.309 108.800 -0.391 0.000 2.132 79 G HA2 -0.161 3.799 3.960 0.000 0.000 0.234 79 G HA3 -0.161 3.799 3.960 0.000 0.000 0.234 79 G C -0.295 174.585 174.900 -0.033 0.000 0.989 79 G CA 0.098 45.212 45.100 0.024 0.000 0.676 79 G HN 0.796 nan 8.290 nan 0.000 0.522 80 H N -1.233 117.706 119.070 -0.218 0.000 2.622 80 H HA 0.660 5.216 4.556 0.000 0.000 0.363 80 H C 1.373 176.705 175.328 0.007 0.000 1.151 80 H CA -0.376 55.629 56.048 -0.070 0.000 1.184 80 H CB 1.448 31.155 29.762 -0.091 0.000 1.643 80 H HN 0.279 nan 8.280 nan 0.000 0.531 81 I N 0.730 121.383 120.570 0.138 0.000 4.673 81 I HA -0.471 3.699 4.170 0.000 0.000 0.072 81 I C 1.386 177.594 176.117 0.152 0.000 0.641 81 I CA 2.830 64.196 61.300 0.111 0.000 0.572 81 I CB -0.563 37.486 38.000 0.081 0.000 0.529 81 I HN 0.804 nan 8.210 nan 0.000 0.179 82 G N -2.340 106.545 108.800 0.142 0.000 2.865 82 G HA2 0.409 4.369 3.960 0.000 0.000 0.204 82 G HA3 0.409 4.369 3.960 0.000 0.000 0.204 82 G C 1.179 176.212 174.900 0.220 0.000 1.140 82 G CA 0.774 45.974 45.100 0.166 0.000 0.842 82 G HN 1.209 nan 8.290 nan 0.000 0.631 83 G N 1.215 110.048 108.800 0.054 0.000 2.805 83 G HA2 -0.336 3.624 3.960 0.000 0.000 0.360 83 G HA3 -0.336 3.624 3.960 0.000 0.000 0.360 83 G C 0.891 175.815 174.900 0.040 0.000 1.164 83 G CA 1.395 46.455 45.100 -0.066 0.000 0.954 83 G HN 1.702 nan 8.290 nan 0.000 0.597 84 I N 0.689 121.371 120.570 0.186 0.000 4.891 84 I HA -0.166 4.004 4.170 0.000 0.000 0.126 84 I C 0.478 176.673 176.117 0.131 0.000 1.208 84 I CA 0.733 62.180 61.300 0.244 0.000 2.657 84 I CB -0.778 37.353 38.000 0.218 0.000 1.997 84 I HN 0.533 nan 8.210 nan 0.000 0.324 85 K N 7.165 127.598 120.400 0.055 0.000 2.098 85 K HA 0.627 4.947 4.320 0.000 0.000 0.257 85 K C 0.085 176.848 176.600 0.271 0.000 0.999 85 K CA -0.495 55.887 56.287 0.157 0.000 0.924 85 K CB 1.210 33.840 32.500 0.217 0.000 1.028 85 K HN 0.734 nan 8.250 nan 0.000 0.466 86 Q N -1.307 118.607 119.800 0.191 0.000 2.462 86 Q HA 0.772 5.112 4.340 0.000 0.000 0.285 86 Q C -1.801 174.210 176.000 0.018 0.000 1.035 86 Q CA -1.278 54.569 55.803 0.072 0.000 0.799 86 Q CB 2.252 30.974 28.738 -0.027 0.000 1.452 86 Q HN 0.531 nan 8.270 nan 0.000 0.404 87 A N 1.046 123.848 122.820 -0.030 0.000 2.491 87 A HA 0.567 4.887 4.320 0.000 0.000 0.293 87 A C -0.742 176.883 177.584 0.069 0.000 1.047 87 A CA -0.413 51.633 52.037 0.016 0.000 0.735 87 A CB 2.047 21.055 19.000 0.013 0.000 1.281 87 A HN 0.659 nan 8.150 nan 0.000 0.398 88 T N 0.941 115.531 114.554 0.059 0.000 2.868 88 T HA 0.381 4.731 4.350 0.000 0.000 0.292 88 T C 1.262 176.104 174.700 0.237 0.000 1.028 88 T CA 0.176 62.343 62.100 0.111 0.000 1.059 88 T CB -0.030 68.879 68.868 0.069 0.000 0.991 88 T HN 0.581 nan 8.240 nan 0.000 0.531 89 F N 1.733 121.760 119.950 0.128 0.000 2.039 89 F HA -0.224 4.303 4.527 0.000 0.000 0.296 89 F C 2.554 178.414 175.800 0.100 0.000 1.119 89 F CA 2.566 60.678 58.000 0.187 0.000 1.211 89 F CB -0.130 38.934 39.000 0.108 0.000 0.956 89 F HN 0.885 nan 8.300 nan 0.000 0.496 90 E N 0.050 120.350 120.200 0.168 0.000 2.086 90 E HA -0.323 4.027 4.350 0.000 0.000 0.200 90 E C 2.056 178.637 176.600 -0.032 0.000 1.012 90 E CA 2.095 58.518 56.400 0.039 0.000 0.812 90 E CB -0.269 29.476 29.700 0.075 0.000 0.743 90 E HN 0.614 nan 8.360 nan 0.000 0.453 91 E N -0.368 119.833 120.200 0.002 0.000 2.077 91 E HA -0.216 4.134 4.350 0.000 0.000 0.193 91 E C 2.261 178.819 176.600 -0.070 0.000 0.989 91 E CA 1.199 57.586 56.400 -0.021 0.000 0.800 91 E CB -0.102 29.600 29.700 0.004 0.000 0.746 91 E HN 0.353 nan 8.360 nan 0.000 0.452 92 M N 0.230 119.773 119.600 -0.095 0.000 2.073 92 M HA -0.194 4.286 4.480 0.000 0.000 0.258 92 M C 2.466 178.636 176.300 -0.217 0.000 1.070 92 M CA 1.333 56.522 55.300 -0.184 0.000 1.103 92 M CB -0.762 31.677 32.600 -0.268 0.000 1.321 92 M HN 0.134 nan 8.290 nan 0.000 0.405 93 I N 0.773 121.172 120.570 -0.285 0.000 2.151 93 I HA -0.265 3.905 4.170 0.000 0.000 0.243 93 I C 2.620 178.655 176.117 -0.137 0.000 1.080 93 I CA 1.665 62.819 61.300 -0.242 0.000 1.339 93 I CB -0.866 36.972 38.000 -0.270 0.000 1.039 93 I HN 0.289 nan 8.210 nan 0.000 0.409 94 A N 0.402 123.159 122.820 -0.106 0.000 1.971 94 A HA -0.217 4.103 4.320 0.000 0.000 0.222 94 A C 0.987 178.533 177.584 -0.063 0.000 1.182 94 A CA 2.115 54.112 52.037 -0.066 0.000 0.649 94 A CB -0.646 18.325 19.000 -0.049 0.000 0.818 94 A HN 0.550 nan 8.150 nan 0.000 0.458 95 R N -3.491 116.962 120.500 -0.078 0.000 2.510 95 R HA 0.669 5.009 4.340 0.000 0.000 0.287 95 R C -0.343 175.903 176.300 -0.090 0.000 1.084 95 R CA -0.632 55.426 56.100 -0.070 0.000 0.934 95 R CB 0.643 30.909 30.300 -0.057 0.000 1.201 95 R HN 0.208 nan 8.270 nan 0.000 0.431 96 R N 1.571 122.023 120.500 -0.080 0.000 3.125 96 R HA -0.098 4.242 4.340 0.000 0.000 0.258 96 R C -1.954 174.277 176.300 -0.115 0.000 0.968 96 R CA 0.244 56.292 56.100 -0.087 0.000 0.656 96 R CB -0.961 29.284 30.300 -0.091 0.000 1.251 96 R HN 0.559 nan 8.270 nan 0.000 0.428 97 P HA -0.115 nan 4.420 nan 0.000 0.219 97 P C 0.760 178.002 177.300 -0.097 0.000 1.150 97 P CA 0.966 63.985 63.100 -0.135 0.000 0.814 97 P CB 0.249 31.884 31.700 -0.109 0.000 0.787 98 E N 0.202 120.367 120.200 -0.059 0.000 2.164 98 E HA -0.248 4.103 4.350 0.000 0.000 0.206 98 E C 1.927 178.514 176.600 -0.022 0.000 1.032 98 E CA 1.480 57.862 56.400 -0.031 0.000 0.832 98 E CB -0.879 28.799 29.700 -0.037 0.000 0.742 98 E HN 0.334 nan 8.360 nan 0.000 0.460 99 R N 0.342 120.808 120.500 -0.058 0.000 2.091 99 R HA -0.101 4.239 4.340 0.000 0.000 0.238 99 R C 2.378 178.630 176.300 -0.080 0.000 1.136 99 R CA 1.402 57.463 56.100 -0.066 0.000 0.959 99 R CB -0.916 29.299 30.300 -0.142 0.000 0.856 99 R HN 0.086 nan 8.270 nan 0.000 0.437 100 V N 1.798 121.633 119.914 -0.132 0.000 2.363 100 V HA -0.284 3.836 4.120 0.000 0.000 0.254 100 V C 2.219 178.365 176.094 0.087 0.000 1.074 100 V CA 1.703 63.966 62.300 -0.061 0.000 1.069 100 V CB -0.442 31.354 31.823 -0.045 0.000 0.659 100 V HN 0.294 nan 8.190 nan 0.000 0.455 101 I N -0.919 119.694 120.570 0.071 0.000 2.628 101 I HA -0.026 4.144 4.170 0.000 0.000 0.255 101 I C 2.408 178.607 176.117 0.137 0.000 1.119 101 I CA 0.835 62.197 61.300 0.103 0.000 1.448 101 I CB -1.317 36.728 38.000 0.075 0.000 1.133 101 I HN 0.383 nan 8.210 nan 0.000 0.438 102 E N 1.562 121.858 120.200 0.160 0.000 2.049 102 E HA -0.248 4.102 4.350 0.000 0.000 0.198 102 E C 2.101 178.857 176.600 0.259 0.000 1.007 102 E CA 2.001 58.623 56.400 0.370 0.000 0.809 102 E CB -0.329 29.602 29.700 0.385 0.000 0.749 102 E HN 0.578 nan 8.360 nan 0.000 0.450 103 I N -1.175 119.447 120.570 0.087 0.000 2.676 103 I HA 0.001 4.171 4.170 0.000 0.000 0.259 103 I C 2.181 178.359 176.117 0.101 0.000 1.194 103 I CA 1.164 62.485 61.300 0.035 0.000 1.473 103 I CB -0.351 37.648 38.000 -0.002 0.000 1.096 103 I HN -0.092 nan 8.210 nan 0.000 0.443 104 A N 1.706 124.609 122.820 0.137 0.000 1.872 104 A HA -0.032 4.288 4.320 0.000 0.000 0.214 104 A C 2.412 180.067 177.584 0.119 0.000 1.187 104 A CA 2.203 54.326 52.037 0.143 0.000 0.614 104 A CB -1.209 17.884 19.000 0.156 0.000 0.826 104 A HN 0.466 nan 8.150 nan 0.000 0.442 105 V N -1.855 118.145 119.914 0.143 0.000 2.453 105 V HA -0.088 4.032 4.120 0.000 0.000 0.247 105 V C 2.201 178.391 176.094 0.160 0.000 1.048 105 V CA 2.480 64.865 62.300 0.142 0.000 1.049 105 V CB -0.815 31.099 31.823 0.152 0.000 0.672 105 V HN 0.375 nan 8.190 nan 0.000 0.457 106 K N 2.010 122.512 120.400 0.170 0.000 2.148 106 K HA 0.100 4.420 4.320 0.000 0.000 0.204 106 K C 2.070 178.687 176.600 0.029 0.000 1.050 106 K CA 1.615 57.936 56.287 0.056 0.000 0.942 106 K CB -1.094 31.302 32.500 -0.174 0.000 0.724 106 K HN 0.515 nan 8.250 nan 0.000 0.446 107 G N 0.507 109.337 108.800 0.049 0.000 2.422 107 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 107 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 107 G C 1.346 176.271 174.900 0.042 0.000 1.146 107 G CA 1.013 46.141 45.100 0.046 0.000 0.769 107 G HN 0.197 nan 8.290 nan 0.000 0.547 108 M N 0.211 119.842 119.600 0.051 0.000 2.123 108 M HA 0.216 4.696 4.480 0.000 0.000 0.263 108 M C 1.397 177.719 176.300 0.036 0.000 1.069 108 M CA 0.296 55.621 55.300 0.041 0.000 1.133 108 M CB -1.228 31.399 32.600 0.044 0.000 1.356 108 M HN 0.015 nan 8.290 nan 0.000 0.415 109 L N 2.713 123.965 121.223 0.048 0.000 2.554 109 L HA -0.027 4.313 4.340 0.000 0.000 0.293 109 L C -1.688 175.197 176.870 0.024 0.000 1.252 109 L CA -0.849 54.017 54.840 0.043 0.000 0.862 109 L CB -0.411 41.691 42.059 0.071 0.000 1.113 109 L HN 0.071 nan 8.230 nan 0.000 0.510 110 P HA 0.251 nan 4.420 nan 0.000 0.281 110 P C -0.597 176.709 177.300 0.010 0.000 1.281 110 P CA -0.669 62.439 63.100 0.013 0.000 0.811 110 P CB 1.106 32.814 31.700 0.013 0.000 1.154 111 K N -0.720 119.685 120.400 0.008 0.000 2.449 111 K HA -0.232 4.088 4.320 0.000 0.000 0.110 111 K C 1.404 178.004 176.600 -0.000 0.000 1.308 111 K CA 1.997 58.288 56.287 0.006 0.000 0.716 111 K CB -2.156 30.350 32.500 0.010 0.000 0.474 111 K HN 0.703 nan 8.250 nan 0.000 1.048 112 G N -1.996 106.804 108.800 0.001 0.000 2.645 112 G HA2 0.139 4.099 3.960 0.000 0.000 0.208 112 G HA3 0.139 4.099 3.960 0.000 0.000 0.208 112 G C -1.621 173.280 174.900 0.002 0.000 1.264 112 G CA 0.362 45.459 45.100 -0.005 0.000 0.586 112 G HN 0.468 nan 8.290 nan 0.000 0.952 113 P HA -0.063 nan 4.420 nan 0.000 0.212 113 P C 1.926 179.236 177.300 0.017 0.000 1.178 113 P CA 0.871 63.978 63.100 0.012 0.000 0.915 113 P CB 0.110 31.818 31.700 0.013 0.000 0.788 114 L N -0.522 120.712 121.223 0.018 0.000 2.162 114 L HA 0.195 4.535 4.340 0.000 0.000 0.205 114 L C 2.606 179.486 176.870 0.018 0.000 1.086 114 L CA 1.812 56.663 54.840 0.018 0.000 0.778 114 L CB -1.445 40.628 42.059 0.022 0.000 0.928 114 L HN -0.038 nan 8.230 nan 0.000 0.446 115 G N -0.513 108.298 108.800 0.018 0.000 2.514 115 G HA2 -0.386 3.574 3.960 0.000 0.000 0.217 115 G HA3 -0.386 3.574 3.960 0.000 0.000 0.217 115 G C 1.721 176.647 174.900 0.044 0.000 1.198 115 G CA 0.967 46.081 45.100 0.024 0.000 0.780 115 G HN 0.313 nan 8.290 nan 0.000 0.565 116 R N 1.081 121.600 120.500 0.032 0.000 2.120 116 R HA 0.111 4.451 4.340 0.000 0.000 0.234 116 R C 2.727 179.088 176.300 0.100 0.000 1.123 116 R CA 1.630 57.762 56.100 0.053 0.000 0.975 116 R CB -0.805 29.495 30.300 -0.001 0.000 0.866 116 R HN 0.274 nan 8.270 nan 0.000 0.446 117 A N -0.118 122.734 122.820 0.053 0.000 2.024 117 A HA -0.153 4.167 4.320 0.000 0.000 0.220 117 A C 2.046 179.635 177.584 0.008 0.000 1.164 117 A CA 1.740 53.798 52.037 0.035 0.000 0.643 117 A CB -0.419 18.593 19.000 0.019 0.000 0.806 117 A HN 0.414 nan 8.150 nan 0.000 0.451 118 M N -2.658 116.949 119.600 0.012 0.000 2.394 118 M HA 0.116 4.596 4.480 0.000 0.000 0.266 118 M C 1.980 178.251 176.300 -0.049 0.000 1.098 118 M CA 0.777 56.047 55.300 -0.050 0.000 1.149 118 M CB -0.219 32.359 32.600 -0.037 0.000 1.369 118 M HN 0.512 nan 8.290 nan 0.000 0.450 119 F N 2.692 122.588 119.950 -0.091 0.000 2.102 119 F HA -0.217 4.310 4.527 0.000 0.000 0.298 119 F C 2.568 178.312 175.800 -0.093 0.000 1.105 119 F CA 1.745 59.697 58.000 -0.081 0.000 1.239 119 F CB -0.244 38.727 39.000 -0.048 0.000 0.991 119 F HN 0.043 nan 8.300 nan 0.000 0.474 120 R N 0.682 121.211 120.500 0.049 0.000 2.276 120 R HA -0.198 4.142 4.340 0.000 0.000 0.243 120 R C 1.785 177.959 176.300 -0.211 0.000 1.161 120 R CA 1.647 57.719 56.100 -0.047 0.000 1.007 120 R CB -0.911 29.428 30.300 0.065 0.000 0.867 120 R HN 0.364 nan 8.270 nan 0.000 0.472 121 K N 1.235 121.436 120.400 -0.332 0.000 2.007 121 K HA 0.019 4.339 4.320 0.000 0.000 0.206 121 K C 1.206 177.525 176.600 -0.469 0.000 1.047 121 K CA 0.494 56.464 56.287 -0.528 0.000 0.937 121 K CB -0.195 31.809 32.500 -0.827 0.000 0.718 121 K HN 0.148 nan 8.250 nan 0.000 0.438 122 L N 2.279 123.218 121.223 -0.472 0.000 2.462 122 L HA 0.007 4.347 4.340 0.000 0.000 0.272 122 L C -0.038 176.609 176.870 -0.372 0.000 1.166 122 L CA -0.114 54.489 54.840 -0.395 0.000 0.880 122 L CB 0.544 42.371 42.059 -0.387 0.000 1.142 122 L HN -0.080 nan 8.230 nan 0.000 0.473 123 K N 3.220 123.524 120.400 -0.160 0.000 2.762 123 K HA 0.641 4.961 4.320 0.000 0.000 0.292 123 K C 0.367 176.931 176.600 -0.061 0.000 1.008 123 K CA 0.293 56.543 56.287 -0.063 0.000 1.142 123 K CB 0.894 33.535 32.500 0.236 0.000 1.490 123 K HN 0.572 nan 8.250 nan 0.000 0.581 124 V N -5.445 114.445 119.914 -0.041 0.000 5.994 124 V HA 0.382 4.502 4.120 0.000 0.000 0.089 124 V C -0.854 175.343 176.094 0.171 0.000 0.983 124 V CA -0.681 61.630 62.300 0.018 0.000 1.023 124 V CB -0.810 30.982 31.823 -0.053 0.000 1.609 124 V HN 0.583 nan 8.190 nan 0.000 0.642 125 Y N -0.639 119.687 120.300 0.044 0.000 2.506 125 Y HA 0.090 4.640 4.550 0.000 0.000 0.065 125 Y C 1.241 177.153 175.900 0.020 0.000 1.701 125 Y CA 0.363 58.484 58.100 0.036 0.000 1.420 125 Y CB -1.647 36.846 38.460 0.055 0.000 2.065 125 Y HN 0.773 nan 8.280 nan 0.000 0.254 126 A N 0.771 123.720 122.820 0.214 0.000 1.843 126 A HA 0.508 4.828 4.320 0.000 0.000 0.213 126 A C 1.072 178.709 177.584 0.089 0.000 1.202 126 A CA 1.642 53.743 52.037 0.106 0.000 0.607 126 A CB -0.512 18.535 19.000 0.079 0.000 0.847 126 A HN 2.062 nan 8.150 nan 0.000 0.445 127 G N -1.136 107.718 108.800 0.090 0.000 1.895 127 G HA2 0.388 4.348 3.960 0.000 0.000 0.302 127 G HA3 0.388 4.348 3.960 0.000 0.000 0.302 127 G C -0.705 174.216 174.900 0.035 0.000 1.691 127 G CA -0.212 44.923 45.100 0.057 0.000 0.929 127 G HN 0.402 nan 8.290 nan 0.000 0.629 128 N N 0.607 119.322 118.700 0.025 0.000 2.727 128 N HA -0.150 4.590 4.740 0.000 0.000 0.251 128 N C -0.316 175.195 175.510 0.000 0.000 1.040 128 N CA 1.991 55.048 53.050 0.012 0.000 0.712 128 N CB -0.444 38.050 38.487 0.012 0.000 0.912 128 N HN 1.063 nan 8.380 nan 0.000 0.545 129 E N -0.727 119.455 120.200 -0.031 0.000 2.595 129 E HA 0.074 4.424 4.350 0.000 0.000 0.377 129 E C -0.506 175.892 176.600 -0.337 0.000 1.055 129 E CA -0.601 55.740 56.400 -0.099 0.000 0.722 129 E CB -0.558 29.104 29.700 -0.063 0.000 1.481 129 E HN 0.425 nan 8.360 nan 0.000 0.392 130 H N 0.809 119.524 119.070 -0.591 0.000 2.467 130 H HA 0.461 5.017 4.556 0.000 0.000 0.326 130 H C -0.521 174.433 175.328 -0.623 0.000 1.094 130 H CA -0.997 54.384 56.048 -1.112 0.000 1.253 130 H CB 0.958 30.280 29.762 -0.733 0.000 1.439 130 H HN 0.142 nan 8.280 nan 0.000 0.479 131 N N 2.617 120.868 118.700 -0.748 0.000 2.375 131 N HA -0.027 4.713 4.740 0.000 0.000 0.220 131 N C -0.168 175.093 175.510 -0.416 0.000 1.170 131 N CA -0.070 52.694 53.050 -0.477 0.000 0.833 131 N CB -0.036 38.311 38.487 -0.234 0.000 1.069 131 N HN 0.605 nan 8.380 nan 0.000 0.479 132 H N -0.376 118.521 119.070 -0.290 0.000 2.487 132 H HA 0.344 4.900 4.556 0.000 0.000 0.290 132 H C 1.479 176.628 175.328 -0.298 0.000 1.081 132 H CA -0.554 55.378 56.048 -0.193 0.000 1.116 132 H CB 0.285 30.091 29.762 0.072 0.000 1.560 132 H HN 0.203 nan 8.280 nan 0.000 0.548 133 A N 1.164 123.787 122.820 -0.328 0.000 1.948 133 A HA -0.159 4.161 4.320 0.000 0.000 0.220 133 A C 2.541 180.023 177.584 -0.170 0.000 1.177 133 A CA 1.530 53.435 52.037 -0.220 0.000 0.636 133 A CB -0.567 18.282 19.000 -0.252 0.000 0.815 133 A HN 0.413 nan 8.150 nan 0.000 0.449 134 A N -1.341 121.365 122.820 -0.190 0.000 2.194 134 A HA -0.158 4.162 4.320 0.000 0.000 0.220 134 A C 1.843 179.274 177.584 -0.256 0.000 1.162 134 A CA 1.880 53.804 52.037 -0.187 0.000 0.674 134 A CB -0.324 18.577 19.000 -0.165 0.000 0.789 134 A HN 0.583 nan 8.150 nan 0.000 0.470 135 Q N -1.278 118.304 119.800 -0.363 0.000 2.282 135 Q HA 0.190 4.530 4.340 0.000 0.000 0.206 135 Q C -0.247 175.576 176.000 -0.296 0.000 0.878 135 Q CA 0.186 55.686 55.803 -0.506 0.000 0.944 135 Q CB 0.193 28.223 28.738 -1.180 0.000 1.100 135 Q HN 0.717 nan 8.270 nan 0.000 0.509 136 Q N 0.057 119.757 119.800 -0.165 0.000 2.443 136 Q HA -0.182 4.158 4.340 0.000 0.000 0.337 136 Q C -2.253 173.720 176.000 -0.045 0.000 1.401 136 Q CA -0.019 55.738 55.803 -0.076 0.000 0.943 136 Q CB -1.678 27.010 28.738 -0.082 0.000 1.177 136 Q HN 0.233 nan 8.270 nan 0.000 0.394 137 P HA -0.005 nan 4.420 nan 0.000 0.276 137 P C -0.350 176.955 177.300 0.007 0.000 1.235 137 P CA 0.064 63.205 63.100 0.067 0.000 0.772 137 P CB 0.744 32.596 31.700 0.253 0.000 0.871 138 Q N 1.062 120.806 119.800 -0.093 0.000 2.340 138 Q HA 0.315 4.655 4.340 0.000 0.000 0.249 138 Q C 0.237 176.287 176.000 0.082 0.000 0.957 138 Q CA -1.001 54.780 55.803 -0.036 0.000 0.882 138 Q CB 0.583 29.266 28.738 -0.091 0.000 1.235 138 Q HN 0.340 nan 8.270 nan 0.000 0.439 139 V N 0.532 120.494 119.914 0.081 0.000 2.963 139 V HA 0.353 4.473 4.120 0.000 0.000 0.306 139 V C -0.259 175.923 176.094 0.146 0.000 1.077 139 V CA -0.562 61.795 62.300 0.094 0.000 1.124 139 V CB 0.379 32.232 31.823 0.050 0.000 0.987 139 V HN 0.684 nan 8.190 nan 0.000 0.487 140 L N 1.628 122.919 121.223 0.113 0.000 2.410 140 L HA 0.562 4.902 4.340 0.000 0.000 0.270 140 L C -0.703 176.176 176.870 0.014 0.000 0.983 140 L CA -0.567 54.313 54.840 0.068 0.000 0.822 140 L CB 1.835 43.905 42.059 0.018 0.000 1.285 140 L HN 0.730 nan 8.230 nan 0.000 0.409 141 D N 6.476 126.875 120.400 -0.001 0.000 2.346 141 D HA 0.357 4.997 4.640 0.000 0.000 0.267 141 D C 0.542 176.830 176.300 -0.021 0.000 1.320 141 D CA 0.662 54.657 54.000 -0.008 0.000 0.951 141 D CB -0.009 40.787 40.800 -0.008 0.000 1.079 141 D HN 0.379 nan 8.370 nan 0.000 0.509 142 I N 0.000 120.562 120.570 -0.013 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 142 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494