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 2wwq_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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 2.699 123.101 120.400 0.004 0.000 2.414 2 K HA 0.405 4.725 4.320 0.000 0.000 0.272 2 K C -0.064 176.535 176.600 -0.002 0.000 0.993 2 K CA 0.659 56.941 56.287 -0.008 0.000 0.964 2 K CB 0.045 32.535 32.500 -0.016 0.000 0.925 2 K HN 0.626 nan 8.250 nan 0.000 0.487 3 T N -1.817 112.716 114.554 -0.034 0.000 2.916 3 T HA 0.468 4.818 4.350 0.000 0.000 0.292 3 T C -0.038 174.595 174.700 -0.112 0.000 1.064 3 T CA -0.933 61.147 62.100 -0.033 0.000 1.011 3 T CB 0.896 69.779 68.868 0.026 0.000 1.152 3 T HN 0.391 nan 8.240 nan 0.000 0.510 4 F N 1.289 121.117 119.950 -0.202 0.000 2.595 4 F HA 0.423 4.950 4.527 0.000 0.000 0.359 4 F C 0.680 176.057 175.800 -0.706 0.000 1.147 4 F CA 0.660 58.493 58.000 -0.279 0.000 1.341 4 F CB 0.648 39.569 39.000 -0.130 0.000 1.104 4 F HN 0.850 nan 8.300 nan 0.000 0.603 5 T N 4.022 117.549 114.554 -1.710 0.000 2.901 5 T HA 0.715 5.065 4.350 0.000 0.000 0.293 5 T C -0.822 173.072 174.700 -1.342 0.000 1.084 5 T CA -0.390 60.739 62.100 -1.617 0.000 1.008 5 T CB 1.111 69.446 68.868 -0.888 0.000 1.170 5 T HN 0.921 nan 8.240 nan 0.000 0.509 6 A N 2.607 125.173 122.820 -0.423 0.000 2.304 6 A HA 0.823 5.143 4.320 0.000 0.000 0.271 6 A C -0.394 177.134 177.584 -0.093 0.000 1.091 6 A CA -0.263 51.691 52.037 -0.139 0.000 0.812 6 A CB 0.392 19.498 19.000 0.176 0.000 1.056 6 A HN 0.839 nan 8.150 nan 0.000 0.489 7 K N 0.363 120.740 120.400 -0.038 0.000 2.575 7 K HA 0.404 4.724 4.320 0.000 0.000 0.279 7 K C -2.681 173.916 176.600 -0.005 0.000 0.969 7 K CA -1.463 54.806 56.287 -0.030 0.000 0.868 7 K CB 2.319 34.803 32.500 -0.027 0.000 1.457 7 K HN 0.358 nan 8.250 nan 0.000 0.426 8 P HA 0.021 nan 4.420 nan 0.000 0.267 8 P C -0.144 177.153 177.300 -0.005 0.000 1.289 8 P CA 0.416 63.505 63.100 -0.018 0.000 0.866 8 P CB 0.291 31.973 31.700 -0.031 0.000 1.309 9 E N -0.394 119.811 120.200 0.008 0.000 2.481 9 E HA 0.062 4.412 4.350 0.000 0.000 0.198 9 E C 0.783 177.404 176.600 0.035 0.000 1.027 9 E CA 0.371 56.782 56.400 0.018 0.000 0.900 9 E CB -0.379 29.330 29.700 0.015 0.000 0.993 9 E HN 0.079 nan 8.360 nan 0.000 0.482 10 T N -2.007 112.579 114.554 0.052 0.000 3.040 10 T HA 0.264 4.614 4.350 0.000 0.000 0.266 10 T C 0.303 175.069 174.700 0.111 0.000 1.005 10 T CA -0.323 61.839 62.100 0.104 0.000 0.906 10 T CB 0.488 69.468 68.868 0.185 0.000 1.082 10 T HN -0.037 nan 8.240 nan 0.000 0.531 11 V N 2.193 122.145 119.914 0.063 0.000 2.378 11 V HA 0.422 4.542 4.120 0.000 0.000 0.288 11 V C -0.115 175.978 176.094 -0.002 0.000 1.016 11 V CA -1.231 61.091 62.300 0.037 0.000 0.840 11 V CB 1.604 33.440 31.823 0.022 0.000 0.994 11 V HN 0.317 nan 8.190 nan 0.000 0.431 12 K N 5.749 126.147 120.400 -0.004 0.000 2.292 12 K HA 0.280 4.600 4.320 0.000 0.000 0.290 12 K C 0.120 176.677 176.600 -0.073 0.000 1.083 12 K CA -0.639 55.636 56.287 -0.021 0.000 0.918 12 K CB 0.285 32.784 32.500 -0.001 0.000 1.089 12 K HN 0.517 nan 8.250 nan 0.000 0.473 13 R N 3.029 123.448 120.500 -0.135 0.000 2.590 13 R HA 0.139 4.479 4.340 0.000 0.000 0.274 13 R C -0.345 175.765 176.300 -0.317 0.000 1.061 13 R CA 0.090 56.005 56.100 -0.308 0.000 1.081 13 R CB 0.335 30.346 30.300 -0.481 0.000 0.984 13 R HN 0.677 nan 8.270 nan 0.000 0.448 14 D N 1.100 121.209 120.400 -0.485 0.000 2.601 14 D HA 0.316 4.956 4.640 0.000 0.000 0.230 14 D C -0.684 175.172 176.300 -0.741 0.000 1.106 14 D CA -0.321 53.362 54.000 -0.527 0.000 0.873 14 D CB 1.529 42.000 40.800 -0.548 0.000 1.515 14 D HN 0.284 nan 8.370 nan 0.000 0.468 15 W N 1.229 122.245 121.300 -0.474 0.000 2.475 15 W HA 0.489 5.149 4.660 0.000 0.000 0.317 15 W C -0.527 175.731 176.519 -0.435 0.000 1.046 15 W CA -0.586 56.612 57.345 -0.244 0.000 1.215 15 W CB 0.862 30.256 29.460 -0.109 0.000 1.335 15 W HN 0.222 nan 8.180 nan 0.000 0.471 16 Y N 1.195 121.677 120.300 0.303 0.000 2.605 16 Y HA 0.732 5.282 4.550 0.000 0.000 0.343 16 Y C -0.671 175.334 175.900 0.176 0.000 1.036 16 Y CA -1.732 56.478 58.100 0.184 0.000 1.065 16 Y CB 2.155 40.675 38.460 0.100 0.000 1.288 16 Y HN 0.099 nan 8.280 nan 0.000 0.481 17 V N 2.278 122.380 119.914 0.312 0.000 2.668 17 V HA 0.724 4.844 4.120 0.000 0.000 0.304 17 V C -1.929 174.276 176.094 0.184 0.000 1.071 17 V CA -0.533 61.908 62.300 0.236 0.000 0.894 17 V CB 1.814 33.751 31.823 0.189 0.000 1.008 17 V HN 0.612 nan 8.190 nan 0.000 0.425 18 V N 5.287 125.304 119.914 0.172 0.000 2.823 18 V HA 0.582 4.702 4.120 0.000 0.000 0.312 18 V C 0.105 176.274 176.094 0.125 0.000 1.072 18 V CA -0.322 62.049 62.300 0.119 0.000 0.937 18 V CB 2.254 34.128 31.823 0.085 0.000 1.013 18 V HN 1.133 nan 8.190 nan 0.000 0.430 19 D N 3.753 124.211 120.400 0.096 0.000 2.278 19 D HA 0.511 5.151 4.640 0.000 0.000 0.240 19 D C 0.606 176.958 176.300 0.088 0.000 1.347 19 D CA 1.244 55.298 54.000 0.090 0.000 0.945 19 D CB 1.292 42.133 40.800 0.069 0.000 1.175 19 D HN 0.825 nan 8.370 nan 0.000 0.519 20 A N -1.058 121.810 122.820 0.080 0.000 2.692 20 A HA 0.106 4.426 4.320 0.000 0.000 0.175 20 A C 1.486 179.112 177.584 0.071 0.000 1.537 20 A CA 0.182 52.266 52.037 0.079 0.000 1.134 20 A CB -0.076 18.977 19.000 0.088 0.000 1.419 20 A HN 0.477 nan 8.150 nan 0.000 0.514 21 T N -0.378 114.214 114.554 0.062 0.000 2.894 21 T HA 0.100 4.450 4.350 0.000 0.000 0.258 21 T C 1.829 176.556 174.700 0.044 0.000 1.043 21 T CA 1.504 63.637 62.100 0.054 0.000 1.141 21 T CB -0.193 68.704 68.868 0.048 0.000 0.873 21 T HN 0.494 nan 8.240 nan 0.000 0.449 22 G N 1.536 110.360 108.800 0.040 0.000 2.777 22 G HA2 0.050 4.010 3.960 0.000 0.000 0.211 22 G HA3 0.050 4.010 3.960 0.000 0.000 0.211 22 G C 0.621 175.538 174.900 0.029 0.000 1.149 22 G CA 0.018 45.136 45.100 0.030 0.000 0.785 22 G HN 0.223 nan 8.290 nan 0.000 0.536 23 K N 0.726 121.148 120.400 0.037 0.000 2.090 23 K HA 0.545 4.865 4.320 0.000 0.000 0.250 23 K C -0.544 176.078 176.600 0.037 0.000 1.004 23 K CA 0.033 56.342 56.287 0.037 0.000 0.919 23 K CB 1.226 33.755 32.500 0.048 0.000 1.045 23 K HN -0.031 nan 8.250 nan 0.000 0.471 24 T N 0.973 115.546 114.554 0.031 0.000 2.916 24 T HA 0.198 4.548 4.350 0.000 0.000 0.298 24 T C -0.600 174.120 174.700 0.032 0.000 1.031 24 T CA -0.807 61.305 62.100 0.019 0.000 0.993 24 T CB 1.553 70.425 68.868 0.007 0.000 1.045 24 T HN 0.326 nan 8.240 nan 0.000 0.454 25 L N 3.175 124.418 121.223 0.033 0.000 2.578 25 L HA 0.400 4.740 4.340 0.000 0.000 0.279 25 L C 1.356 178.257 176.870 0.052 0.000 1.227 25 L CA 2.100 56.977 54.840 0.062 0.000 0.900 25 L CB -0.606 41.497 42.059 0.073 0.000 1.144 25 L HN 1.074 nan 8.230 nan 0.000 0.496 26 G N 4.081 112.920 108.800 0.065 0.000 2.184 26 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 26 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 26 G C 1.152 176.077 174.900 0.042 0.000 0.975 26 G CA 0.625 45.759 45.100 0.057 0.000 0.642 26 G HN 0.649 nan 8.290 nan 0.000 0.536 27 R N -1.059 119.462 120.500 0.036 0.000 2.476 27 R HA 0.391 4.731 4.340 0.000 0.000 0.276 27 R C 1.874 178.191 176.300 0.027 0.000 0.941 27 R CA 0.392 56.507 56.100 0.026 0.000 1.088 27 R CB 0.176 30.487 30.300 0.019 0.000 1.216 27 R HN 0.380 nan 8.270 nan 0.000 0.533 28 L N -0.076 121.169 121.223 0.037 0.000 2.362 28 L HA 0.350 4.690 4.340 0.000 0.000 0.204 28 L C 1.969 178.861 176.870 0.037 0.000 1.060 28 L CA 1.375 56.238 54.840 0.039 0.000 0.827 28 L CB -0.280 41.812 42.059 0.055 0.000 1.027 28 L HN -0.013 nan 8.230 nan 0.000 0.474 29 A N -0.548 122.298 122.820 0.044 0.000 1.930 29 A HA -0.165 4.155 4.320 0.000 0.000 0.217 29 A C 2.119 179.722 177.584 0.031 0.000 1.175 29 A CA 1.999 54.062 52.037 0.044 0.000 0.627 29 A CB -1.354 17.678 19.000 0.054 0.000 0.815 29 A HN 0.603 nan 8.150 nan 0.000 0.443 30 T N -2.378 112.191 114.554 0.026 0.000 3.098 30 T HA -0.006 4.345 4.350 0.000 0.000 0.266 30 T C 1.193 175.894 174.700 0.001 0.000 1.145 30 T CA 1.412 63.521 62.100 0.015 0.000 1.092 30 T CB -0.165 68.712 68.868 0.015 0.000 0.908 30 T HN 0.658 nan 8.240 nan 0.000 0.526 31 E N 0.123 120.321 120.200 -0.004 0.000 2.340 31 E HA 0.267 4.617 4.350 0.000 0.000 0.198 31 E C 1.911 178.483 176.600 -0.047 0.000 0.961 31 E CA -0.032 56.352 56.400 -0.026 0.000 0.905 31 E CB 0.094 29.782 29.700 -0.021 0.000 0.884 31 E HN 0.412 nan 8.360 nan 0.000 0.491 32 L N 0.980 122.194 121.223 -0.015 0.000 2.007 32 L HA -0.061 4.279 4.340 0.000 0.000 0.205 32 L C 2.657 179.516 176.870 -0.019 0.000 1.073 32 L CA 1.174 56.008 54.840 -0.008 0.000 0.744 32 L CB -0.492 41.587 42.059 0.032 0.000 0.898 32 L HN 0.106 nan 8.230 nan 0.000 0.435 33 A N 0.151 122.972 122.820 0.000 0.000 1.986 33 A HA -0.279 4.041 4.320 0.000 0.000 0.220 33 A C 2.311 179.886 177.584 -0.014 0.000 1.171 33 A CA 2.079 54.116 52.037 -0.001 0.000 0.640 33 A CB -0.558 18.449 19.000 0.011 0.000 0.811 33 A HN 0.329 nan 8.150 nan 0.000 0.451 34 R N -0.610 119.876 120.500 -0.023 0.000 2.066 34 R HA -0.068 4.272 4.340 0.000 0.000 0.232 34 R C 2.088 178.375 176.300 -0.022 0.000 1.131 34 R CA 1.755 57.844 56.100 -0.019 0.000 0.955 34 R CB -0.346 29.937 30.300 -0.028 0.000 0.851 34 R HN 0.354 nan 8.270 nan 0.000 0.432 35 R N -0.348 120.075 120.500 -0.129 0.000 2.075 35 R HA 0.099 4.439 4.340 0.000 0.000 0.226 35 R C 2.013 178.263 176.300 -0.082 0.000 1.114 35 R CA 0.839 56.739 56.100 -0.333 0.000 0.972 35 R CB -0.872 29.074 30.300 -0.589 0.000 0.869 35 R HN 0.149 nan 8.270 nan 0.000 0.437 36 L N 0.340 121.532 121.223 -0.052 0.000 2.081 36 L HA -0.161 4.179 4.340 0.000 0.000 0.212 36 L C 2.104 178.973 176.870 -0.000 0.000 1.080 36 L CA 1.728 56.555 54.840 -0.022 0.000 0.754 36 L CB -0.424 41.617 42.059 -0.030 0.000 0.893 36 L HN 0.011 nan 8.230 nan 0.000 0.433 37 R N -0.465 120.045 120.500 0.016 0.000 2.246 37 R HA 0.195 4.535 4.340 0.000 0.000 0.199 37 R C 1.195 177.521 176.300 0.044 0.000 0.984 37 R CA 0.701 56.809 56.100 0.014 0.000 1.015 37 R CB -0.136 30.170 30.300 0.009 0.000 0.930 37 R HN 0.344 nan 8.270 nan 0.000 0.475 38 G N 0.679 109.549 108.800 0.117 0.000 2.137 38 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 38 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 38 G C 0.244 175.194 174.900 0.083 0.000 1.002 38 G CA 0.460 45.640 45.100 0.133 0.000 0.702 38 G HN 0.411 nan 8.290 nan 0.000 0.515 39 K N -0.166 120.295 120.400 0.102 0.000 2.446 39 K HA 0.209 4.529 4.320 0.000 0.000 0.203 39 K C 1.331 177.984 176.600 0.089 0.000 1.027 39 K CA 0.547 56.869 56.287 0.058 0.000 1.166 39 K CB 0.063 32.583 32.500 0.033 0.000 0.869 39 K HN 0.851 nan 8.250 nan 0.000 0.504 40 H N -0.209 118.843 119.070 -0.030 0.000 2.549 40 H HA 0.184 4.740 4.556 0.000 0.000 0.279 40 H C -0.115 175.193 175.328 -0.033 0.000 1.018 40 H CA -0.511 55.507 56.048 -0.049 0.000 1.175 40 H CB 0.196 29.900 29.762 -0.096 0.000 1.485 40 H HN -0.004 nan 8.280 nan 0.000 0.543 41 K N -0.620 119.611 120.400 -0.283 0.000 2.578 41 K HA 0.666 4.986 4.320 0.000 0.000 0.287 41 K C -1.365 175.154 176.600 -0.135 0.000 1.010 41 K CA -0.961 55.133 56.287 -0.321 0.000 0.889 41 K CB 1.005 33.179 32.500 -0.544 0.000 1.514 41 K HN 0.025 nan 8.250 nan 0.000 0.424 42 A N 1.217 123.980 122.820 -0.095 0.000 2.491 42 A HA 0.351 4.671 4.320 0.000 0.000 0.261 42 A C -0.260 177.336 177.584 0.020 0.000 1.101 42 A CA 0.685 52.700 52.037 -0.036 0.000 0.772 42 A CB -0.622 18.346 19.000 -0.052 0.000 1.043 42 A HN 0.814 nan 8.150 nan 0.000 0.501 43 E N 1.349 121.605 120.200 0.094 0.000 2.315 43 E HA 0.409 4.759 4.350 0.000 0.000 0.256 43 E C -0.253 176.566 176.600 0.365 0.000 1.148 43 E CA -0.711 55.825 56.400 0.225 0.000 0.898 43 E CB 0.272 30.057 29.700 0.142 0.000 1.708 43 E HN 0.367 nan 8.360 nan 0.000 0.473 44 Y N 0.893 121.334 120.300 0.235 0.000 2.504 44 Y HA 0.486 5.036 4.550 0.000 0.000 0.235 44 Y C 0.233 176.170 175.900 0.061 0.000 1.024 44 Y CA 1.418 59.599 58.100 0.136 0.000 1.161 44 Y CB 0.591 39.017 38.460 -0.057 0.000 1.045 44 Y HN 0.626 nan 8.280 nan 0.000 0.480 45 T N 1.949 116.425 114.554 -0.131 0.000 2.885 45 T HA 0.341 4.691 4.350 0.000 0.000 0.322 45 T C -3.130 171.596 174.700 0.043 0.000 1.387 45 T CA -1.840 60.129 62.100 -0.219 0.000 1.041 45 T CB 1.407 69.915 68.868 -0.600 0.000 1.287 45 T HN 0.086 nan 8.240 nan 0.000 0.491 46 P HA 0.113 nan 4.420 nan 0.000 0.253 46 P C -0.229 177.121 177.300 0.083 0.000 1.170 46 P CA 0.691 63.807 63.100 0.027 0.000 0.806 46 P CB -0.231 31.463 31.700 -0.010 0.000 0.775 47 H N 1.642 120.668 119.070 -0.072 0.000 3.254 47 H HA 0.135 4.691 4.556 0.000 0.000 0.229 47 H C -0.322 174.989 175.328 -0.028 0.000 1.077 47 H CA 0.011 56.024 56.048 -0.059 0.000 1.059 47 H CB -0.567 29.153 29.762 -0.070 0.000 1.365 47 H HN 0.212 nan 8.280 nan 0.000 0.764 48 V N -1.655 117.878 119.914 -0.636 0.000 3.112 48 V HA 0.471 4.591 4.120 0.000 0.000 0.310 48 V C -0.550 175.411 176.094 -0.221 0.000 1.364 48 V CA -0.817 61.219 62.300 -0.439 0.000 1.058 48 V CB 1.687 33.239 31.823 -0.452 0.000 1.079 48 V HN 0.077 nan 8.190 nan 0.000 0.463 49 D N 1.267 121.577 120.400 -0.150 0.000 2.493 49 D HA 0.418 5.058 4.640 0.000 0.000 0.240 49 D C 0.753 177.011 176.300 -0.071 0.000 1.142 49 D CA 1.469 55.406 54.000 -0.105 0.000 0.872 49 D CB 0.882 41.624 40.800 -0.097 0.000 1.173 49 D HN 1.110 nan 8.370 nan 0.000 0.467 50 T N 0.163 114.681 114.554 -0.060 0.000 3.769 50 T HA 0.354 4.704 4.350 0.000 0.000 0.317 50 T C 1.118 175.805 174.700 -0.022 0.000 0.931 50 T CA -0.231 61.856 62.100 -0.022 0.000 1.005 50 T CB 0.163 69.036 68.868 0.009 0.000 1.202 50 T HN 0.285 nan 8.240 nan 0.000 0.501 51 G N 2.017 110.769 108.800 -0.079 0.000 2.699 51 G HA2 0.401 4.361 3.960 0.000 0.000 0.214 51 G HA3 0.401 4.361 3.960 0.000 0.000 0.214 51 G C -0.556 174.283 174.900 -0.100 0.000 1.350 51 G CA 0.460 45.501 45.100 -0.098 0.000 0.873 51 G HN 0.617 nan 8.290 nan 0.000 0.570 52 D N -1.796 118.436 120.400 -0.279 0.000 7.225 52 D HA -0.097 4.543 4.640 0.000 0.000 0.244 52 D C -0.844 175.264 176.300 -0.320 0.000 2.037 52 D CA 0.064 53.841 54.000 -0.371 0.000 1.877 52 D CB -1.367 39.423 40.800 -0.016 0.000 0.736 52 D HN 0.401 nan 8.370 nan 0.000 0.444 53 Y N 1.520 121.655 120.300 -0.276 0.000 2.683 53 Y HA 0.437 4.987 4.550 -0.000 0.000 0.340 53 Y C 1.265 177.173 175.900 0.012 0.000 1.245 53 Y CA -0.248 57.706 58.100 -0.244 0.000 1.485 53 Y CB 0.361 38.420 38.460 -0.668 0.000 1.328 53 Y HN 0.548 nan 8.280 nan 0.000 0.603 54 I N 2.808 123.546 120.570 0.280 0.000 2.771 54 I HA 0.492 4.662 4.170 0.000 0.000 0.291 54 I C -1.963 174.314 176.117 0.266 0.000 1.527 54 I CA -0.623 60.848 61.300 0.285 0.000 1.024 54 I CB 1.497 39.615 38.000 0.196 0.000 1.388 54 I HN 0.568 nan 8.210 nan 0.000 0.447 55 I N 7.439 128.174 120.570 0.275 0.000 2.512 55 I HA 0.378 4.548 4.170 0.000 0.000 0.287 55 I C -0.096 176.184 176.117 0.271 0.000 1.069 55 I CA -0.799 60.690 61.300 0.315 0.000 1.056 55 I CB 2.031 40.263 38.000 0.388 0.000 1.229 55 I HN 0.394 nan 8.210 nan 0.000 0.429 56 V N 4.856 124.911 119.914 0.235 0.000 3.185 56 V HA 0.404 4.524 4.120 0.000 0.000 0.305 56 V C 0.486 176.716 176.094 0.227 0.000 1.090 56 V CA -0.053 62.364 62.300 0.194 0.000 1.107 56 V CB 0.891 32.798 31.823 0.140 0.000 1.061 56 V HN 0.730 nan 8.190 nan 0.000 0.480 57 L N 1.359 122.679 121.223 0.163 0.000 2.575 57 L HA 0.280 4.620 4.340 0.000 0.000 0.188 57 L C 1.628 178.553 176.870 0.091 0.000 1.290 57 L CA 0.140 55.052 54.840 0.120 0.000 2.165 57 L CB -0.442 41.679 42.059 0.103 0.000 1.984 57 L HN 0.974 nan 8.230 nan 0.000 1.006 58 N N 0.515 119.255 118.700 0.067 0.000 2.294 58 N HA 0.156 4.896 4.740 0.000 0.000 0.275 58 N C 0.025 175.578 175.510 0.072 0.000 1.291 58 N CA 0.524 53.610 53.050 0.060 0.000 0.933 58 N CB 1.194 39.711 38.487 0.050 0.000 1.096 58 N HN 0.414 nan 8.380 nan 0.000 0.525 59 A N -1.786 121.070 122.820 0.060 0.000 2.577 59 A HA 0.149 4.469 4.320 0.000 0.000 0.195 59 A C -0.195 177.413 177.584 0.039 0.000 1.407 59 A CA -0.263 51.804 52.037 0.050 0.000 1.056 59 A CB -0.175 18.830 19.000 0.008 0.000 1.165 59 A HN 0.549 nan 8.150 nan 0.000 0.472 60 D N 0.231 120.664 120.400 0.055 0.000 2.380 60 D HA 0.146 4.786 4.640 0.000 0.000 0.212 60 D C 1.165 177.547 176.300 0.136 0.000 1.021 60 D CA 0.807 54.843 54.000 0.060 0.000 0.884 60 D CB 0.242 41.062 40.800 0.033 0.000 1.001 60 D HN 0.432 nan 8.370 nan 0.000 0.506 61 K N 0.425 120.899 120.400 0.123 0.000 2.537 61 K HA 0.259 4.579 4.320 0.000 0.000 0.206 61 K C -0.542 176.130 176.600 0.121 0.000 1.041 61 K CA -0.146 56.209 56.287 0.114 0.000 1.090 61 K CB 2.068 34.612 32.500 0.073 0.000 0.833 61 K HN -0.080 nan 8.250 nan 0.000 0.493 62 V N 2.275 122.295 119.914 0.176 0.000 2.555 62 V HA 0.200 4.320 4.120 0.000 0.000 0.286 62 V C 0.484 176.646 176.094 0.114 0.000 1.044 62 V CA -0.589 61.803 62.300 0.152 0.000 1.026 62 V CB 0.962 32.901 31.823 0.194 0.000 0.981 62 V HN 0.351 nan 8.190 nan 0.000 0.480 63 A N 4.394 127.225 122.820 0.018 0.000 2.407 63 A HA 0.500 4.820 4.320 0.000 0.000 0.248 63 A C 0.465 177.951 177.584 -0.163 0.000 1.082 63 A CA -0.007 51.992 52.037 -0.063 0.000 0.785 63 A CB 1.069 20.044 19.000 -0.041 0.000 1.020 63 A HN 0.954 nan 8.150 nan 0.000 0.489 64 V N 2.168 121.909 119.914 -0.289 0.000 3.329 64 V HA 0.221 4.341 4.120 0.000 0.000 0.317 64 V C 0.634 176.579 176.094 -0.250 0.000 1.495 64 V CA 1.650 63.712 62.300 -0.396 0.000 1.105 64 V CB -1.323 29.938 31.823 -0.938 0.000 0.985 64 V HN 2.103 nan 8.190 nan 0.000 0.475 65 T N -2.042 112.414 114.554 -0.164 0.000 0.541 65 T HA -0.197 4.153 4.350 0.000 0.000 0.774 65 T C 1.114 175.748 174.700 -0.109 0.000 0.992 65 T CA 0.874 62.910 62.100 -0.107 0.000 4.077 65 T CB -1.569 67.252 68.868 -0.078 0.000 2.303 65 T HN 1.098 nan 8.240 nan 0.000 0.398 66 G N 0.037 108.793 108.800 -0.074 0.000 2.595 66 G HA2 0.167 4.127 3.960 0.000 0.000 0.213 66 G HA3 0.167 4.127 3.960 0.000 0.000 0.213 66 G C 1.208 176.071 174.900 -0.062 0.000 1.141 66 G CA 0.687 45.752 45.100 -0.060 0.000 0.806 66 G HN 0.915 nan 8.290 nan 0.000 0.530 67 N N -0.553 118.108 118.700 -0.065 0.000 2.270 67 N HA 0.205 4.945 4.740 0.000 0.000 0.198 67 N C 1.208 176.673 175.510 -0.074 0.000 1.117 67 N CA 0.110 53.125 53.050 -0.058 0.000 0.845 67 N CB 0.383 38.843 38.487 -0.045 0.000 0.980 67 N HN 0.131 nan 8.380 nan 0.000 0.486 68 K N -0.753 119.584 120.400 -0.104 0.000 2.585 68 K HA 0.188 4.508 4.320 0.000 0.000 0.210 68 K C 1.154 177.654 176.600 -0.168 0.000 1.294 68 K CA -0.083 56.125 56.287 -0.132 0.000 1.025 68 K CB 0.779 33.188 32.500 -0.152 0.000 1.076 68 K HN -0.038 nan 8.250 nan 0.000 0.613 69 R N 0.787 121.196 120.500 -0.152 0.000 2.161 69 R HA 0.011 4.351 4.340 0.000 0.000 0.213 69 R C 1.364 177.639 176.300 -0.041 0.000 1.055 69 R CA 1.285 57.318 56.100 -0.112 0.000 0.996 69 R CB 0.200 30.442 30.300 -0.096 0.000 0.901 69 R HN -0.039 nan 8.270 nan 0.000 0.456 70 T N -0.135 114.387 114.554 -0.054 0.000 2.708 70 T HA -0.145 4.205 4.350 0.000 0.000 0.266 70 T C -0.030 174.643 174.700 -0.045 0.000 1.037 70 T CA 1.720 63.796 62.100 -0.040 0.000 1.146 70 T CB -0.077 68.765 68.868 -0.044 0.000 0.865 70 T HN 0.365 nan 8.240 nan 0.000 0.435 71 D N -0.456 119.901 120.400 -0.071 0.000 2.205 71 D HA 0.238 4.878 4.640 0.000 0.000 0.168 71 D C -1.669 174.541 176.300 -0.150 0.000 1.167 71 D CA -0.586 53.353 54.000 -0.101 0.000 0.834 71 D CB 0.635 41.378 40.800 -0.096 0.000 2.599 71 D HN -0.113 nan 8.370 nan 0.000 0.497 72 K N 3.674 123.933 120.400 -0.236 0.000 2.450 72 K HA 0.586 4.906 4.320 0.000 0.000 0.257 72 K C -0.614 175.605 176.600 -0.635 0.000 0.953 72 K CA -0.889 55.181 56.287 -0.361 0.000 0.844 72 K CB 1.410 33.714 32.500 -0.326 0.000 1.103 72 K HN 0.371 nan 8.250 nan 0.000 0.429 73 V N 2.401 122.016 119.914 -0.498 0.000 2.872 73 V HA 0.388 4.508 4.120 0.000 0.000 0.307 73 V C -0.927 174.790 176.094 -0.627 0.000 1.072 73 V CA 0.281 62.253 62.300 -0.546 0.000 1.148 73 V CB -0.244 31.294 31.823 -0.475 0.000 0.954 73 V HN 0.686 nan 8.190 nan 0.000 0.490 74 Y N 3.025 123.154 120.300 -0.285 0.000 2.441 74 Y HA 0.663 5.213 4.550 -0.000 0.000 0.334 74 Y C -0.764 175.032 175.900 -0.173 0.000 1.061 74 Y CA -0.784 57.242 58.100 -0.123 0.000 1.032 74 Y CB 2.072 40.517 38.460 -0.025 0.000 1.266 74 Y HN 0.677 nan 8.280 nan 0.000 0.441 75 Y N 1.076 121.534 120.300 0.263 0.000 2.549 75 Y HA 0.627 5.177 4.550 0.000 0.000 0.339 75 Y C -0.201 175.835 175.900 0.228 0.000 1.053 75 Y CA -0.870 57.345 58.100 0.192 0.000 1.105 75 Y CB 2.003 40.544 38.460 0.135 0.000 1.258 75 Y HN 0.690 nan 8.280 nan 0.000 0.478 76 H N 0.198 119.449 119.070 0.303 0.000 3.043 76 H HA 0.404 4.961 4.556 0.000 0.000 0.317 76 H C -2.242 173.215 175.328 0.216 0.000 1.321 76 H CA -0.913 55.254 56.048 0.197 0.000 1.243 76 H CB 1.239 31.067 29.762 0.110 0.000 1.924 76 H HN 0.763 nan 8.280 nan 0.000 0.527 77 H N 1.002 119.625 119.070 -0.745 0.000 2.974 77 H HA 0.382 4.938 4.556 -0.000 0.000 0.366 77 H C 0.028 174.989 175.328 -0.612 0.000 1.155 77 H CA 0.166 55.944 56.048 -0.449 0.000 1.186 77 H CB 1.954 31.604 29.762 -0.187 0.000 1.799 77 H HN 0.734 nan 8.280 nan 0.000 0.541 78 T N 0.808 114.945 114.554 -0.696 0.000 3.069 78 T HA 0.267 4.617 4.350 0.000 0.000 0.252 78 T C 1.494 176.136 174.700 -0.097 0.000 1.053 78 T CA 0.393 62.360 62.100 -0.222 0.000 0.964 78 T CB 0.051 68.894 68.868 -0.042 0.000 1.005 78 T HN 1.102 nan 8.240 nan 0.000 0.532 79 G N 1.311 109.998 108.800 -0.190 0.000 2.162 79 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 79 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 79 G C -0.239 174.574 174.900 -0.146 0.000 0.976 79 G CA 0.293 45.382 45.100 -0.019 0.000 0.655 79 G HN 0.785 nan 8.290 nan 0.000 0.533 80 H N -0.375 118.636 119.070 -0.097 0.000 2.472 80 H HA 0.637 5.193 4.556 -0.000 0.000 0.338 80 H C 1.549 176.849 175.328 -0.045 0.000 1.133 80 H CA -0.382 55.635 56.048 -0.051 0.000 1.216 80 H CB 1.065 30.794 29.762 -0.056 0.000 1.497 80 H HN 0.815 nan 8.280 nan 0.000 0.500 81 I N -0.578 120.070 120.570 0.130 0.000 4.908 81 I HA -0.388 3.782 4.170 0.000 0.000 0.038 81 I C 1.813 177.984 176.117 0.090 0.000 0.635 81 I CA 1.871 63.222 61.300 0.085 0.000 0.206 81 I CB -1.212 36.824 38.000 0.059 0.000 0.320 81 I HN 0.704 nan 8.210 nan 0.000 0.151 82 G N 0.569 109.410 108.800 0.068 0.000 2.464 82 G HA2 0.440 4.400 3.960 0.000 0.000 0.217 82 G HA3 0.440 4.400 3.960 0.000 0.000 0.217 82 G C 1.149 176.120 174.900 0.117 0.000 1.138 82 G CA 1.226 46.377 45.100 0.085 0.000 0.793 82 G HN 1.975 nan 8.290 nan 0.000 0.539 83 G N 0.464 109.273 108.800 0.015 0.000 2.575 83 G HA2 -0.112 3.848 3.960 0.000 0.000 0.267 83 G HA3 -0.112 3.848 3.960 0.000 0.000 0.267 83 G C 0.139 175.003 174.900 -0.061 0.000 1.264 83 G CA -0.311 44.684 45.100 -0.175 0.000 0.935 83 G HN 1.231 nan 8.290 nan 0.000 0.568 84 I N -1.168 119.343 120.570 -0.098 0.000 8.263 84 I HA -0.098 4.072 4.170 0.000 0.000 0.126 84 I C -0.055 176.097 176.117 0.057 0.000 1.853 84 I CA 1.334 62.683 61.300 0.081 0.000 2.038 84 I CB -0.884 37.220 38.000 0.174 0.000 3.798 84 I HN 1.186 nan 8.210 nan 0.000 0.169 85 K N 5.792 126.250 120.400 0.096 0.000 2.463 85 K HA 0.669 4.989 4.320 0.000 0.000 0.255 85 K C -0.758 175.942 176.600 0.166 0.000 0.942 85 K CA -0.564 55.799 56.287 0.128 0.000 0.814 85 K CB 1.751 34.377 32.500 0.211 0.000 1.122 85 K HN 0.489 nan 8.250 nan 0.000 0.425 86 Q N 2.571 122.437 119.800 0.111 0.000 2.347 86 Q HA 0.857 5.197 4.340 0.000 0.000 0.271 86 Q C -1.923 174.109 176.000 0.054 0.000 1.064 86 Q CA -0.596 55.251 55.803 0.073 0.000 0.800 86 Q CB 2.194 30.951 28.738 0.033 0.000 1.304 86 Q HN 0.688 nan 8.270 nan 0.000 0.438 87 A N 1.683 124.538 122.820 0.057 0.000 2.606 87 A HA 0.841 5.161 4.320 0.000 0.000 0.293 87 A C -0.839 176.797 177.584 0.087 0.000 1.082 87 A CA -0.138 51.948 52.037 0.082 0.000 0.685 87 A CB 1.410 20.473 19.000 0.105 0.000 1.284 87 A HN 0.876 nan 8.150 nan 0.000 0.408 88 T N -2.021 112.575 114.554 0.069 0.000 2.927 88 T HA 0.551 4.901 4.350 0.000 0.000 0.286 88 T C 0.903 175.709 174.700 0.176 0.000 1.040 88 T CA -0.056 62.038 62.100 -0.010 0.000 1.010 88 T CB 0.693 69.540 68.868 -0.035 0.000 1.177 88 T HN 0.982 nan 8.240 nan 0.000 0.546 89 F N 1.789 121.754 119.950 0.025 0.000 2.043 89 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 89 F C 2.461 178.325 175.800 0.107 0.000 1.118 89 F CA 2.227 60.329 58.000 0.171 0.000 1.202 89 F CB -0.253 38.783 39.000 0.060 0.000 0.965 89 F HN 0.644 nan 8.300 nan 0.000 0.482 90 E N 0.328 120.664 120.200 0.226 0.000 2.114 90 E HA -0.245 4.105 4.350 0.000 0.000 0.199 90 E C 2.065 178.668 176.600 0.005 0.000 1.008 90 E CA 1.761 58.223 56.400 0.104 0.000 0.810 90 E CB -0.686 29.079 29.700 0.107 0.000 0.739 90 E HN 0.587 nan 8.360 nan 0.000 0.456 91 E N 0.004 120.213 120.200 0.015 0.000 2.170 91 E HA 0.047 4.397 4.350 0.000 0.000 0.191 91 E C 2.193 178.773 176.600 -0.033 0.000 0.981 91 E CA 0.208 56.607 56.400 -0.002 0.000 0.830 91 E CB -0.203 29.507 29.700 0.017 0.000 0.775 91 E HN 0.309 nan 8.360 nan 0.000 0.470 92 M N 0.414 119.985 119.600 -0.048 0.000 2.144 92 M HA -0.189 4.291 4.480 0.000 0.000 0.260 92 M C 1.901 178.095 176.300 -0.177 0.000 1.067 92 M CA 1.179 56.407 55.300 -0.120 0.000 1.095 92 M CB -0.152 32.353 32.600 -0.158 0.000 1.365 92 M HN 0.074 nan 8.290 nan 0.000 0.406 93 I N -0.080 120.360 120.570 -0.217 0.000 2.353 93 I HA -0.121 4.049 4.170 0.000 0.000 0.248 93 I C 2.710 178.766 176.117 -0.102 0.000 1.119 93 I CA 1.182 62.364 61.300 -0.196 0.000 1.417 93 I CB -1.949 35.932 38.000 -0.198 0.000 1.078 93 I HN 0.187 nan 8.210 nan 0.000 0.421 94 A N 1.621 124.398 122.820 -0.072 0.000 1.884 94 A HA -0.178 4.142 4.320 0.000 0.000 0.219 94 A C 1.672 179.225 177.584 -0.052 0.000 1.197 94 A CA 1.443 53.453 52.037 -0.046 0.000 0.637 94 A CB -0.473 18.509 19.000 -0.030 0.000 0.827 94 A HN 0.441 nan 8.150 nan 0.000 0.450 95 R N -0.557 119.904 120.500 -0.064 0.000 2.860 95 R HA 0.426 4.766 4.340 0.000 0.000 0.282 95 R C -1.087 175.162 176.300 -0.085 0.000 1.408 95 R CA -0.512 55.550 56.100 -0.064 0.000 1.636 95 R CB 0.377 30.646 30.300 -0.051 0.000 1.187 95 R HN 0.472 nan 8.270 nan 0.000 0.611 96 R N 0.040 120.490 120.500 -0.084 0.000 2.168 96 R HA -0.089 4.251 4.340 0.000 0.000 0.364 96 R C -2.433 173.795 176.300 -0.120 0.000 1.103 96 R CA -0.395 55.651 56.100 -0.091 0.000 0.832 96 R CB -0.834 29.410 30.300 -0.093 0.000 2.561 96 R HN 0.306 nan 8.270 nan 0.000 0.484 97 P HA -0.196 nan 4.420 nan 0.000 0.219 97 P C 0.819 178.031 177.300 -0.147 0.000 1.146 97 P CA 1.217 64.223 63.100 -0.156 0.000 0.808 97 P CB 0.160 31.793 31.700 -0.112 0.000 0.779 98 E N -0.442 119.691 120.200 -0.111 0.000 2.253 98 E HA -0.258 4.092 4.350 0.000 0.000 0.202 98 E C 1.921 178.440 176.600 -0.135 0.000 1.014 98 E CA 1.126 57.459 56.400 -0.111 0.000 0.823 98 E CB -0.389 29.238 29.700 -0.121 0.000 0.736 98 E HN 0.376 nan 8.360 nan 0.000 0.478 99 R N 0.325 120.725 120.500 -0.168 0.000 2.127 99 R HA -0.043 4.297 4.340 0.000 0.000 0.217 99 R C 2.404 178.564 176.300 -0.233 0.000 1.074 99 R CA 0.923 56.901 56.100 -0.203 0.000 0.991 99 R CB -0.141 30.032 30.300 -0.211 0.000 0.895 99 R HN 0.156 nan 8.270 nan 0.000 0.450 100 V N -1.035 118.748 119.914 -0.218 0.000 3.488 100 V HA -0.004 4.116 4.120 0.000 0.000 0.273 100 V C 1.171 177.228 176.094 -0.061 0.000 1.209 100 V CA 1.421 63.622 62.300 -0.166 0.000 1.179 100 V CB -0.629 31.135 31.823 -0.098 0.000 0.842 100 V HN 0.237 nan 8.190 nan 0.000 0.515 101 I N -1.506 119.019 120.570 -0.076 0.000 4.706 101 I HA 0.164 4.334 4.170 0.000 0.000 0.321 101 I C 2.272 178.359 176.117 -0.051 0.000 1.249 101 I CA 0.224 61.510 61.300 -0.024 0.000 1.321 101 I CB 0.172 38.170 38.000 -0.003 0.000 1.342 101 I HN 0.144 nan 8.210 nan 0.000 0.463 102 E N 1.978 122.110 120.200 -0.113 0.000 2.072 102 E HA -0.156 4.194 4.350 0.000 0.000 0.191 102 E C 2.268 178.768 176.600 -0.167 0.000 0.985 102 E CA 1.680 57.980 56.400 -0.167 0.000 0.801 102 E CB 0.047 29.605 29.700 -0.237 0.000 0.750 102 E HN 0.553 nan 8.360 nan 0.000 0.452 103 I N -1.545 118.923 120.570 -0.170 0.000 2.439 103 I HA -0.073 4.097 4.170 0.000 0.000 0.251 103 I C 2.358 178.442 176.117 -0.054 0.000 1.139 103 I CA 1.011 62.227 61.300 -0.141 0.000 1.438 103 I CB -0.435 37.428 38.000 -0.227 0.000 1.085 103 I HN -0.054 nan 8.210 nan 0.000 0.427 104 A N 2.831 125.631 122.820 -0.033 0.000 1.834 104 A HA -0.190 4.130 4.320 0.000 0.000 0.216 104 A C 2.520 180.138 177.584 0.056 0.000 1.203 104 A CA 3.202 55.256 52.037 0.028 0.000 0.621 104 A CB -1.458 17.568 19.000 0.043 0.000 0.841 104 A HN 0.520 nan 8.150 nan 0.000 0.446 105 V N -0.751 119.206 119.914 0.071 0.000 2.453 105 V HA -0.313 3.807 4.120 0.000 0.000 0.252 105 V C 2.222 178.438 176.094 0.203 0.000 1.068 105 V CA 2.862 65.239 62.300 0.128 0.000 1.070 105 V CB -1.076 30.849 31.823 0.170 0.000 0.664 105 V HN 0.645 nan 8.190 nan 0.000 0.461 106 K N 1.724 122.247 120.400 0.204 0.000 1.991 106 K HA -0.075 4.245 4.320 0.000 0.000 0.212 106 K C 1.956 178.667 176.600 0.185 0.000 1.049 106 K CA 1.972 58.431 56.287 0.286 0.000 0.932 106 K CB -1.018 31.534 32.500 0.085 0.000 0.717 106 K HN 0.575 nan 8.250 nan 0.000 0.441 107 G N 0.252 109.119 108.800 0.112 0.000 3.094 107 G HA2 -0.036 3.924 3.960 0.000 0.000 0.208 107 G HA3 -0.036 3.924 3.960 0.000 0.000 0.208 107 G C 0.648 175.591 174.900 0.072 0.000 1.189 107 G CA 0.058 45.209 45.100 0.086 0.000 0.856 107 G HN 0.320 nan 8.290 nan 0.000 0.510 108 M N -0.069 119.575 119.600 0.074 0.000 2.603 108 M HA 0.429 4.909 4.480 0.000 0.000 0.380 108 M C -0.619 175.704 176.300 0.038 0.000 1.158 108 M CA 0.188 55.519 55.300 0.052 0.000 0.921 108 M CB 1.008 33.639 32.600 0.050 0.000 1.417 108 M HN -0.065 nan 8.290 nan 0.000 0.523 109 L N 1.343 122.591 121.223 0.041 0.000 2.445 109 L HA 0.618 4.958 4.340 0.000 0.000 0.262 109 L C -2.362 174.505 176.870 -0.005 0.000 0.974 109 L CA -1.745 53.093 54.840 -0.004 0.000 0.822 109 L CB 2.639 44.670 42.059 -0.047 0.000 1.339 109 L HN -0.068 nan 8.230 nan 0.000 0.409 110 P HA 0.189 nan 4.420 nan 0.000 0.278 110 P C -0.405 176.877 177.300 -0.030 0.000 1.238 110 P CA -0.422 62.666 63.100 -0.020 0.000 0.794 110 P CB 1.196 32.880 31.700 -0.027 0.000 0.955 111 K N 0.581 120.978 120.400 -0.004 0.000 2.308 111 K HA -0.303 4.017 4.320 0.000 0.000 0.107 111 K C 1.015 177.616 176.600 0.002 0.000 1.310 111 K CA 1.549 57.838 56.287 0.003 0.000 0.644 111 K CB -2.288 30.208 32.500 -0.006 0.000 0.481 111 K HN 0.465 nan 8.250 nan 0.000 1.032 112 G N 0.231 109.026 108.800 -0.007 0.000 2.568 112 G HA2 0.183 4.143 3.960 0.000 0.000 0.212 112 G HA3 0.183 4.143 3.960 0.000 0.000 0.212 112 G C -1.380 173.486 174.900 -0.057 0.000 1.821 112 G CA 0.390 45.487 45.100 -0.004 0.000 0.904 112 G HN 0.521 nan 8.290 nan 0.000 0.566 113 P HA -0.068 nan 4.420 nan 0.000 0.216 113 P C 1.878 179.112 177.300 -0.109 0.000 1.153 113 P CA 0.813 63.877 63.100 -0.060 0.000 0.858 113 P CB 0.051 31.724 31.700 -0.046 0.000 0.789 114 L N -1.212 119.933 121.223 -0.129 0.000 2.298 114 L HA 0.312 4.652 4.340 0.000 0.000 0.209 114 L C 2.157 178.894 176.870 -0.223 0.000 1.084 114 L CA 1.558 56.311 54.840 -0.145 0.000 0.816 114 L CB -1.362 40.627 42.059 -0.116 0.000 0.967 114 L HN -0.100 nan 8.230 nan 0.000 0.460 115 G N -0.628 107.994 108.800 -0.296 0.000 2.471 115 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 115 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 115 G C 1.787 176.080 174.900 -1.011 0.000 1.125 115 G CA 0.707 45.456 45.100 -0.584 0.000 0.775 115 G HN 0.402 nan 8.290 nan 0.000 0.548 116 R N -0.161 119.997 120.500 -0.570 0.000 2.206 116 R HA 0.366 4.706 4.340 0.000 0.000 0.198 116 R C 2.677 178.881 176.300 -0.161 0.000 0.986 116 R CA 0.976 56.858 56.100 -0.363 0.000 1.029 116 R CB -0.148 30.139 30.300 -0.021 0.000 0.966 116 R HN 0.174 nan 8.270 nan 0.000 0.487 117 A N 0.718 123.443 122.820 -0.158 0.000 1.972 117 A HA -0.096 4.224 4.320 0.000 0.000 0.219 117 A C 1.901 179.419 177.584 -0.108 0.000 1.169 117 A CA 1.222 53.203 52.037 -0.094 0.000 0.635 117 A CB -0.253 18.690 19.000 -0.094 0.000 0.810 117 A HN 0.346 nan 8.150 nan 0.000 0.446 118 M N -1.637 117.831 119.600 -0.220 0.000 2.428 118 M HA 0.182 4.662 4.480 0.000 0.000 0.239 118 M C 0.928 177.136 176.300 -0.152 0.000 1.121 118 M CA 0.088 55.279 55.300 -0.183 0.000 1.019 118 M CB 0.127 32.610 32.600 -0.196 0.000 1.485 118 M HN 0.384 nan 8.290 nan 0.000 0.484 119 F N 0.590 120.541 119.950 0.002 0.000 2.163 119 F HA -0.013 4.513 4.527 -0.000 0.000 0.297 119 F C 2.341 178.154 175.800 0.021 0.000 1.094 119 F CA 1.044 59.047 58.000 0.005 0.000 1.290 119 F CB -0.815 38.183 39.000 -0.003 0.000 1.017 119 F HN 0.050 nan 8.300 nan 0.000 0.483 120 R N 0.470 121.077 120.500 0.178 0.000 2.127 120 R HA -0.141 4.199 4.340 0.000 0.000 0.238 120 R C 2.118 178.521 176.300 0.172 0.000 1.134 120 R CA 1.055 57.245 56.100 0.150 0.000 0.975 120 R CB -0.171 30.200 30.300 0.118 0.000 0.865 120 R HN 0.187 nan 8.270 nan 0.000 0.447 121 K N 0.560 121.045 120.400 0.141 0.000 2.062 121 K HA -0.074 4.246 4.320 0.000 0.000 0.205 121 K C 1.039 177.758 176.600 0.199 0.000 1.051 121 K CA 0.376 56.769 56.287 0.176 0.000 0.941 121 K CB -0.640 31.860 32.500 -0.001 0.000 0.719 121 K HN 0.072 nan 8.250 nan 0.000 0.440 122 L N 1.896 123.211 121.223 0.153 0.000 2.426 122 L HA 0.128 4.468 4.340 0.000 0.000 0.271 122 L C -0.385 176.571 176.870 0.143 0.000 1.169 122 L CA 0.432 55.364 54.840 0.153 0.000 0.836 122 L CB 0.441 42.581 42.059 0.134 0.000 1.112 122 L HN -0.035 nan 8.230 nan 0.000 0.465 123 K N 3.632 124.118 120.400 0.143 0.000 2.395 123 K HA 0.805 5.125 4.320 0.000 0.000 0.247 123 K C -1.598 174.985 176.600 -0.028 0.000 0.973 123 K CA -0.947 55.365 56.287 0.041 0.000 0.828 123 K CB 2.441 35.046 32.500 0.176 0.000 1.272 123 K HN 0.530 nan 8.250 nan 0.000 0.439 124 V N -0.880 118.873 119.914 -0.268 0.000 2.686 124 V HA 0.617 4.737 4.120 0.000 0.000 0.306 124 V C -1.415 174.412 176.094 -0.444 0.000 1.065 124 V CA -0.880 61.296 62.300 -0.207 0.000 0.894 124 V CB 0.786 32.518 31.823 -0.151 0.000 1.004 124 V HN 0.750 nan 8.190 nan 0.000 0.424 125 Y N 1.538 121.843 120.300 0.008 0.000 2.655 125 Y HA 0.861 5.411 4.550 0.000 0.000 0.336 125 Y C 0.138 176.016 175.900 -0.036 0.000 1.154 125 Y CA -0.680 57.403 58.100 -0.030 0.000 1.055 125 Y CB 2.525 40.948 38.460 -0.062 0.000 1.295 125 Y HN 1.000 nan 8.280 nan 0.000 0.465 126 A N 1.324 124.233 122.820 0.148 0.000 2.319 126 A HA 0.786 5.106 4.320 0.000 0.000 0.310 126 A C -0.108 177.495 177.584 0.032 0.000 1.152 126 A CA -0.063 52.007 52.037 0.055 0.000 0.783 126 A CB 0.407 19.413 19.000 0.011 0.000 1.184 126 A HN 1.574 nan 8.150 nan 0.000 0.474 127 G N 1.787 110.595 108.800 0.014 0.000 2.650 127 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 127 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 127 G C -0.183 174.682 174.900 -0.057 0.000 1.205 127 G CA -0.157 44.929 45.100 -0.024 0.000 0.781 127 G HN 0.759 nan 8.290 nan 0.000 0.648 128 N N 0.344 118.995 118.700 -0.082 0.000 2.325 128 N HA 0.109 4.849 4.740 0.000 0.000 0.182 128 N C 1.106 176.433 175.510 -0.305 0.000 1.088 128 N CA 0.600 53.585 53.050 -0.108 0.000 0.879 128 N CB 0.186 38.658 38.487 -0.025 0.000 0.983 128 N HN 0.881 nan 8.380 nan 0.000 0.471 129 E N 1.444 121.460 120.200 -0.307 0.000 2.485 129 E HA -0.156 4.194 4.350 0.000 0.000 0.266 129 E C -0.493 175.617 176.600 -0.816 0.000 1.090 129 E CA 0.789 56.943 56.400 -0.409 0.000 0.987 129 E CB 0.330 29.878 29.700 -0.253 0.000 0.974 129 E HN 0.318 nan 8.360 nan 0.000 0.455 130 H N 1.394 120.373 119.070 -0.153 0.000 2.567 130 H HA 0.295 4.851 4.556 0.000 0.000 0.345 130 H C 0.024 175.181 175.328 -0.286 0.000 1.169 130 H CA -0.333 55.606 56.048 -0.182 0.000 1.227 130 H CB 1.382 31.135 29.762 -0.016 0.000 1.607 130 H HN 0.669 nan 8.280 nan 0.000 0.534 131 N N -1.151 117.326 118.700 -0.372 0.000 2.194 131 N HA -0.041 4.699 4.740 0.000 0.000 0.233 131 N C -0.382 174.951 175.510 -0.295 0.000 1.392 131 N CA -0.360 52.440 53.050 -0.417 0.000 0.790 131 N CB -0.389 37.667 38.487 -0.718 0.000 1.291 131 N HN 0.864 nan 8.380 nan 0.000 0.518 132 H N -3.868 115.132 119.070 -0.117 0.000 3.947 132 H HA 0.398 4.954 4.556 0.000 0.000 0.269 132 H C 0.532 175.754 175.328 -0.177 0.000 1.133 132 H CA -0.146 55.824 56.048 -0.130 0.000 1.123 132 H CB -0.350 29.359 29.762 -0.089 0.000 3.514 132 H HN 0.115 nan 8.280 nan 0.000 0.726 133 A N 1.627 124.521 122.820 0.124 0.000 2.032 133 A HA -0.036 4.284 4.320 0.000 0.000 0.221 133 A C 2.519 180.005 177.584 -0.163 0.000 1.165 133 A CA 1.801 53.817 52.037 -0.035 0.000 0.645 133 A CB -0.678 18.318 19.000 -0.005 0.000 0.807 133 A HN 0.673 nan 8.150 nan 0.000 0.453 134 A N -0.385 122.345 122.820 -0.150 0.000 2.125 134 A HA -0.063 4.257 4.320 0.000 0.000 0.219 134 A C 1.531 178.940 177.584 -0.291 0.000 1.156 134 A CA 1.539 53.468 52.037 -0.180 0.000 0.671 134 A CB -0.351 18.572 19.000 -0.129 0.000 0.794 134 A HN 0.697 nan 8.150 nan 0.000 0.459 135 Q N -0.369 119.117 119.800 -0.523 0.000 2.241 135 Q HA 0.333 4.673 4.340 0.000 0.000 0.296 135 Q C -0.485 174.903 176.000 -1.020 0.000 0.889 135 Q CA -0.504 54.820 55.803 -0.797 0.000 1.089 135 Q CB -0.041 28.096 28.738 -1.002 0.000 1.195 135 Q HN 0.360 nan 8.270 nan 0.000 0.451 136 Q N -0.911 118.570 119.800 -0.531 0.000 2.439 136 Q HA -0.156 4.184 4.340 0.000 0.000 0.361 136 Q C -2.100 173.742 176.000 -0.262 0.000 1.408 136 Q CA 0.579 56.197 55.803 -0.308 0.000 1.052 136 Q CB -1.871 26.766 28.738 -0.169 0.000 1.233 136 Q HN 0.421 nan 8.270 nan 0.000 0.347 137 P HA -0.005 nan 4.420 nan 0.000 0.264 137 P C -0.039 177.260 177.300 -0.002 0.000 1.193 137 P CA 0.547 63.627 63.100 -0.033 0.000 0.763 137 P CB 0.660 32.317 31.700 -0.072 0.000 0.810 138 Q N 2.013 121.867 119.800 0.090 0.000 2.322 138 Q HA 0.304 4.644 4.340 0.000 0.000 0.265 138 Q C -0.085 176.022 176.000 0.178 0.000 0.985 138 Q CA -1.026 54.841 55.803 0.108 0.000 0.849 138 Q CB 1.953 30.772 28.738 0.135 0.000 1.274 138 Q HN 0.375 nan 8.270 nan 0.000 0.449 139 V N 1.356 121.338 119.914 0.112 0.000 2.814 139 V HA 0.061 4.181 4.120 0.000 0.000 0.307 139 V C 0.081 176.253 176.094 0.129 0.000 1.089 139 V CA 0.166 62.526 62.300 0.101 0.000 1.212 139 V CB 0.126 31.982 31.823 0.055 0.000 0.912 139 V HN 0.764 nan 8.190 nan 0.000 0.497 140 L N 2.514 123.801 121.223 0.106 0.000 3.126 140 L HA 0.304 4.644 4.340 0.000 0.000 0.355 140 L C 0.666 177.569 176.870 0.055 0.000 1.288 140 L CA 0.476 55.357 54.840 0.069 0.000 0.852 140 L CB -0.326 41.761 42.059 0.047 0.000 1.193 140 L HN 0.812 nan 8.230 nan 0.000 0.565 141 D N 0.089 120.527 120.400 0.064 0.000 2.218 141 D HA -0.032 4.608 4.640 0.000 0.000 0.204 141 D C 1.409 177.736 176.300 0.044 0.000 0.976 141 D CA 1.601 55.639 54.000 0.063 0.000 0.853 141 D CB 0.112 40.951 40.800 0.064 0.000 0.939 141 D HN 0.647 nan 8.370 nan 0.000 0.481 142 I N 0.000 120.589 120.570 0.031 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.312 61.300 0.019 0.000 1.566 142 I CB 0.000 38.009 38.000 0.015 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494