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 1gqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADAEHVVEAR KGYFSLVALE FGPLAAMAKG EMPYDAAAAK AHASDLVTLT DATA SEQUENCE KYDPSDLYAP GTSADDVKGT AAKAAIWQDA DGFQAKGMAF FEAVAALEPA DATA SEQUENCE AGAGQKELAA AVGKVGGTCK SCHDDFRVKR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 D N 0.644 120.983 120.400 -0.103 0.000 2.399 2 D HA 0.473 5.113 4.640 0.000 0.000 0.241 2 D C 1.265 177.563 176.300 -0.004 0.000 1.133 2 D CA 0.395 54.337 54.000 -0.096 0.000 0.890 2 D CB 1.319 42.010 40.800 -0.181 0.000 1.201 2 D HN 1.049 nan 8.370 nan 0.000 0.432 3 A N 2.686 125.508 122.820 0.002 0.000 1.917 3 A HA -0.269 4.051 4.320 0.000 0.000 0.219 3 A C 2.033 179.659 177.584 0.070 0.000 1.182 3 A CA 2.120 54.173 52.037 0.027 0.000 0.633 3 A CB -0.985 18.016 19.000 0.001 0.000 0.819 3 A HN 0.844 nan 8.150 nan 0.000 0.448 4 E N -1.300 118.954 120.200 0.090 0.000 2.118 4 E HA -0.275 4.075 4.350 0.000 0.000 0.195 4 E C 1.837 178.558 176.600 0.201 0.000 0.992 4 E CA 1.571 58.054 56.400 0.138 0.000 0.804 4 E CB -0.162 29.636 29.700 0.163 0.000 0.741 4 E HN 0.746 nan 8.360 nan 0.000 0.458 5 H N -0.751 118.328 119.070 0.015 0.000 2.357 5 H HA -0.048 4.509 4.556 0.000 0.000 0.301 5 H C 2.092 177.432 175.328 0.020 0.000 1.082 5 H CA 1.405 57.463 56.048 0.017 0.000 1.342 5 H CB -0.373 29.398 29.762 0.015 0.000 1.389 5 H HN 0.041 nan 8.280 nan 0.000 0.511 6 V N -0.087 119.915 119.914 0.145 0.000 2.343 6 V HA -0.215 3.905 4.120 0.000 0.000 0.247 6 V C 2.483 178.613 176.094 0.060 0.000 1.051 6 V CA 1.488 63.837 62.300 0.082 0.000 1.036 6 V CB -0.644 31.223 31.823 0.073 0.000 0.654 6 V HN 0.232 nan 8.190 nan 0.000 0.451 7 V N -0.143 119.815 119.914 0.073 0.000 2.343 7 V HA -0.262 3.858 4.120 0.000 0.000 0.247 7 V C 2.422 178.551 176.094 0.059 0.000 1.051 7 V CA 2.078 64.420 62.300 0.071 0.000 1.036 7 V CB -0.644 31.223 31.823 0.073 0.000 0.654 7 V HN 0.628 nan 8.190 nan 0.000 0.451 8 E N 0.357 120.579 120.200 0.038 0.000 2.085 8 E HA -0.231 4.119 4.350 0.000 0.000 0.194 8 E C 2.306 178.914 176.600 0.014 0.000 0.994 8 E CA 1.410 57.815 56.400 0.008 0.000 0.801 8 E CB -0.347 29.318 29.700 -0.058 0.000 0.743 8 E HN 0.612 nan 8.360 nan 0.000 0.453 9 A N 1.383 124.210 122.820 0.012 0.000 1.930 9 A HA -0.184 4.136 4.320 0.000 0.000 0.217 9 A C 2.096 179.701 177.584 0.035 0.000 1.175 9 A CA 1.462 53.508 52.037 0.014 0.000 0.627 9 A CB -0.390 18.620 19.000 0.018 0.000 0.815 9 A HN 0.075 nan 8.150 nan 0.000 0.443 10 R N 0.006 120.528 120.500 0.037 0.000 2.066 10 R HA -0.099 4.241 4.340 0.000 0.000 0.232 10 R C 2.050 178.485 176.300 0.225 0.000 1.131 10 R CA 1.758 57.895 56.100 0.062 0.000 0.955 10 R CB -0.215 30.107 30.300 0.037 0.000 0.851 10 R HN 0.479 nan 8.270 nan 0.000 0.432 11 K N -0.689 119.829 120.400 0.195 0.000 2.097 11 K HA -0.057 4.263 4.320 0.000 0.000 0.205 11 K C 2.051 178.750 176.600 0.164 0.000 1.050 11 K CA 1.258 57.677 56.287 0.220 0.000 0.938 11 K CB -0.212 32.367 32.500 0.130 0.000 0.718 11 K HN 0.378 nan 8.250 nan 0.000 0.442 12 G N 0.808 109.663 108.800 0.091 0.000 2.418 12 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 12 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 12 G C 1.414 176.323 174.900 0.015 0.000 1.158 12 G CA 0.792 45.915 45.100 0.039 0.000 0.771 12 G HN 0.302 nan 8.290 nan 0.000 0.545 13 Y N 0.916 121.141 120.300 -0.125 0.000 2.097 13 Y HA -0.146 4.404 4.550 0.000 0.000 0.282 13 Y C 2.363 178.098 175.900 -0.275 0.000 1.152 13 Y CA 1.800 59.740 58.100 -0.266 0.000 1.136 13 Y CB -0.412 37.814 38.460 -0.390 0.000 0.975 13 Y HN 0.169 nan 8.280 nan 0.000 0.498 14 F N -0.540 119.451 119.950 0.069 0.000 2.293 14 F HA -0.134 4.393 4.527 0.000 0.000 0.300 14 F C 2.627 178.397 175.800 -0.049 0.000 1.086 14 F CA 1.426 59.417 58.000 -0.015 0.000 1.375 14 F CB -0.919 38.139 39.000 0.096 0.000 1.045 14 F HN -0.058 nan 8.300 nan 0.000 0.516 15 S N 0.479 116.240 115.700 0.101 0.000 2.383 15 S HA -0.163 4.307 4.470 0.000 0.000 0.229 15 S C 2.149 176.748 174.600 -0.003 0.000 1.030 15 S CA 1.146 59.378 58.200 0.053 0.000 1.002 15 S CB -0.488 62.734 63.200 0.037 0.000 0.829 15 S HN 0.287 nan 8.310 nan 0.000 0.467 16 L N 0.697 121.871 121.223 -0.083 0.000 2.027 16 L HA -0.065 4.275 4.340 0.000 0.000 0.206 16 L C 2.355 179.173 176.870 -0.086 0.000 1.074 16 L CA 0.769 55.546 54.840 -0.105 0.000 0.745 16 L CB -0.746 41.206 42.059 -0.179 0.000 0.898 16 L HN 0.168 nan 8.230 nan 0.000 0.433 17 V N 0.366 120.183 119.914 -0.162 0.000 2.252 17 V HA -0.364 3.756 4.120 0.000 0.000 0.249 17 V C 2.782 178.930 176.094 0.090 0.000 1.056 17 V CA 2.074 64.346 62.300 -0.047 0.000 1.022 17 V CB -1.020 30.763 31.823 -0.067 0.000 0.641 17 V HN 0.512 nan 8.190 nan 0.000 0.445 18 A N -0.539 122.340 122.820 0.098 0.000 1.933 18 A HA -0.151 4.170 4.320 0.000 0.000 0.218 18 A C 2.250 179.908 177.584 0.124 0.000 1.175 18 A CA 1.662 53.789 52.037 0.150 0.000 0.628 18 A CB -0.536 18.539 19.000 0.126 0.000 0.814 18 A HN 0.412 nan 8.150 nan 0.000 0.444 19 L N -0.192 121.069 121.223 0.062 0.000 2.042 19 L HA -0.140 4.200 4.340 0.000 0.000 0.210 19 L C 2.144 179.014 176.870 -0.001 0.000 1.076 19 L CA 2.195 57.050 54.840 0.025 0.000 0.749 19 L CB -0.914 41.154 42.059 0.015 0.000 0.893 19 L HN 0.413 nan 8.230 nan 0.000 0.432 20 E N -1.262 118.966 120.200 0.046 0.000 2.158 20 E HA -0.184 4.166 4.350 0.000 0.000 0.191 20 E C 1.977 178.605 176.600 0.047 0.000 0.982 20 E CA 0.745 57.174 56.400 0.049 0.000 0.823 20 E CB -0.310 29.465 29.700 0.126 0.000 0.766 20 E HN 0.509 nan 8.360 nan 0.000 0.468 21 F N 1.407 121.347 119.950 -0.017 0.000 2.293 21 F HA 0.033 4.560 4.527 0.000 0.000 0.297 21 F C 2.103 177.883 175.800 -0.033 0.000 1.089 21 F CA 1.135 59.142 58.000 0.011 0.000 1.377 21 F CB -0.091 38.953 39.000 0.073 0.000 1.051 21 F HN 0.015 nan 8.300 nan 0.000 0.511 22 G N 1.342 110.131 108.800 -0.020 0.000 2.553 22 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 22 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 22 G C -0.734 174.025 174.900 -0.235 0.000 1.195 22 G CA 1.114 46.144 45.100 -0.117 0.000 0.779 22 G HN 0.310 nan 8.290 nan 0.000 0.577 23 P HA 0.014 nan 4.420 nan 0.000 0.218 23 P C 2.069 179.240 177.300 -0.216 0.000 1.149 23 P CA 0.596 63.535 63.100 -0.268 0.000 0.817 23 P CB -0.126 31.302 31.700 -0.453 0.000 0.785 24 L N -0.831 120.231 121.223 -0.267 0.000 2.046 24 L HA -0.169 4.171 4.340 0.000 0.000 0.208 24 L C 2.524 179.206 176.870 -0.314 0.000 1.077 24 L CA 1.733 56.438 54.840 -0.226 0.000 0.747 24 L CB -1.310 40.623 42.059 -0.209 0.000 0.896 24 L HN -0.047 nan 8.230 nan 0.000 0.432 25 A N 0.011 122.504 122.820 -0.544 0.000 1.898 25 A HA -0.112 4.208 4.320 0.000 0.000 0.216 25 A C 2.554 180.022 177.584 -0.194 0.000 1.181 25 A CA 1.573 53.349 52.037 -0.435 0.000 0.620 25 A CB -0.666 18.017 19.000 -0.528 0.000 0.819 25 A HN 0.387 nan 8.150 nan 0.000 0.442 26 A N -0.579 122.143 122.820 -0.164 0.000 1.902 26 A HA -0.150 4.170 4.320 0.000 0.000 0.217 26 A C 2.274 179.830 177.584 -0.046 0.000 1.181 26 A CA 1.881 53.868 52.037 -0.083 0.000 0.623 26 A CB -0.524 18.433 19.000 -0.072 0.000 0.818 26 A HN 0.525 nan 8.150 nan 0.000 0.443 27 M N -0.798 118.779 119.600 -0.038 0.000 2.132 27 M HA -0.130 4.350 4.480 0.000 0.000 0.263 27 M C 2.527 178.842 176.300 0.026 0.000 1.065 27 M CA 1.345 56.662 55.300 0.028 0.000 1.122 27 M CB -0.341 32.307 32.600 0.080 0.000 1.365 27 M HN 0.497 nan 8.290 nan 0.000 0.411 28 A N 0.336 123.148 122.820 -0.013 0.000 1.933 28 A HA -0.181 4.139 4.320 0.000 0.000 0.218 28 A C 2.044 179.619 177.584 -0.016 0.000 1.175 28 A CA 1.689 53.716 52.037 -0.017 0.000 0.628 28 A CB -0.475 18.502 19.000 -0.038 0.000 0.814 28 A HN 0.438 nan 8.150 nan 0.000 0.444 29 K N -2.098 118.289 120.400 -0.022 0.000 2.296 29 K HA 0.159 4.480 4.320 0.000 0.000 0.200 29 K C 1.156 177.753 176.600 -0.005 0.000 1.048 29 K CA 0.596 56.875 56.287 -0.012 0.000 0.966 29 K CB -0.054 32.437 32.500 -0.015 0.000 0.754 29 K HN 0.696 nan 8.250 nan 0.000 0.466 30 G N 1.212 110.012 108.800 -0.001 0.000 2.159 30 G HA2 -0.258 3.702 3.960 0.000 0.000 0.227 30 G HA3 -0.258 3.702 3.960 0.000 0.000 0.227 30 G C 0.512 175.415 174.900 0.006 0.000 0.986 30 G CA 0.349 45.453 45.100 0.007 0.000 0.651 30 G HN 0.355 nan 8.290 nan 0.000 0.523 31 E N -0.926 119.274 120.200 0.000 0.000 2.152 31 E HA 0.226 4.576 4.350 0.000 0.000 0.192 31 E C 1.358 177.960 176.600 0.002 0.000 0.983 31 E CA 0.866 57.266 56.400 -0.001 0.000 0.818 31 E CB 0.178 29.873 29.700 -0.009 0.000 0.758 31 E HN 0.628 nan 8.360 nan 0.000 0.467 32 M N 0.786 120.389 119.600 0.005 0.000 2.326 32 M HA 0.372 4.852 4.480 0.000 0.000 0.306 32 M C -2.659 173.660 176.300 0.032 0.000 1.054 32 M CA -2.485 52.821 55.300 0.010 0.000 0.922 32 M CB 1.878 34.476 32.600 -0.003 0.000 1.632 32 M HN -0.310 nan 8.290 nan 0.000 0.436 33 P HA -0.051 nan 4.420 nan 0.000 0.266 33 P C -1.666 175.690 177.300 0.094 0.000 1.193 33 P CA 0.211 63.347 63.100 0.061 0.000 0.770 33 P CB 0.121 31.843 31.700 0.037 0.000 0.836 34 Y N 2.810 123.107 120.300 -0.004 0.000 2.465 34 Y HA 0.228 4.778 4.550 0.000 0.000 0.331 34 Y C -0.035 175.866 175.900 0.002 0.000 1.102 34 Y CA 0.120 58.219 58.100 -0.002 0.000 1.358 34 Y CB 0.156 38.614 38.460 -0.003 0.000 1.213 34 Y HN 0.235 nan 8.280 nan 0.000 0.525 35 D N 5.162 125.245 120.400 -0.528 0.000 2.402 35 D HA 0.338 4.978 4.640 0.000 0.000 0.252 35 D C 0.346 176.256 176.300 -0.651 0.000 1.294 35 D CA 0.070 53.791 54.000 -0.464 0.000 0.948 35 D CB 1.398 42.080 40.800 -0.197 0.000 1.202 35 D HN 0.726 nan 8.370 nan 0.000 0.561 36 A N 3.448 125.807 122.820 -0.768 0.000 1.940 36 A HA -0.010 4.310 4.320 0.000 0.000 0.219 36 A C 2.045 179.490 177.584 -0.232 0.000 1.176 36 A CA 2.022 53.758 52.037 -0.502 0.000 0.631 36 A CB -0.415 18.451 19.000 -0.224 0.000 0.814 36 A HN 0.613 nan 8.150 nan 0.000 0.446 37 A N -0.257 122.452 122.820 -0.186 0.000 1.873 37 A HA 0.232 4.552 4.320 0.000 0.000 0.215 37 A C 2.525 180.024 177.584 -0.141 0.000 1.186 37 A CA 1.917 53.877 52.037 -0.127 0.000 0.616 37 A CB -1.061 17.878 19.000 -0.102 0.000 0.823 37 A HN 1.055 nan 8.150 nan 0.000 0.442 38 A N -0.008 122.721 122.820 -0.152 0.000 1.908 38 A HA 0.125 4.445 4.320 0.000 0.000 0.218 38 A C 2.501 180.019 177.584 -0.110 0.000 1.181 38 A CA 2.193 54.139 52.037 -0.153 0.000 0.627 38 A CB -1.039 17.915 19.000 -0.076 0.000 0.818 38 A HN 1.063 nan 8.150 nan 0.000 0.445 39 A N -0.106 122.666 122.820 -0.081 0.000 1.908 39 A HA -0.190 4.130 4.320 0.000 0.000 0.218 39 A C 2.116 179.703 177.584 0.005 0.000 1.181 39 A CA 1.905 53.942 52.037 -0.001 0.000 0.627 39 A CB -0.440 18.538 19.000 -0.037 0.000 0.818 39 A HN 0.569 nan 8.150 nan 0.000 0.445 40 K N -0.320 120.054 120.400 -0.044 0.000 2.097 40 K HA 0.030 4.350 4.320 0.000 0.000 0.205 40 K C 2.322 178.893 176.600 -0.048 0.000 1.050 40 K CA 0.960 57.230 56.287 -0.027 0.000 0.938 40 K CB -0.315 32.164 32.500 -0.034 0.000 0.718 40 K HN 0.432 nan 8.250 nan 0.000 0.442 41 A N 1.669 124.419 122.820 -0.118 0.000 1.858 41 A HA -0.206 4.114 4.320 0.000 0.000 0.216 41 A C 1.899 179.389 177.584 -0.157 0.000 1.190 41 A CA 1.475 53.407 52.037 -0.174 0.000 0.617 41 A CB -0.747 18.083 19.000 -0.284 0.000 0.827 41 A HN 0.264 nan 8.150 nan 0.000 0.443 42 H N -0.343 118.719 119.070 -0.013 0.000 2.353 42 H HA -0.033 4.523 4.556 0.000 0.000 0.300 42 H C 2.603 177.942 175.328 0.019 0.000 1.090 42 H CA 1.413 57.462 56.048 0.003 0.000 1.327 42 H CB -0.746 29.017 29.762 0.002 0.000 1.383 42 H HN 0.522 nan 8.280 nan 0.000 0.508 43 A N 0.974 123.872 122.820 0.131 0.000 1.892 43 A HA -0.237 4.083 4.320 0.000 0.000 0.218 43 A C 2.789 180.401 177.584 0.046 0.000 1.188 43 A CA 2.582 54.671 52.037 0.088 0.000 0.631 43 A CB -0.851 18.188 19.000 0.065 0.000 0.822 43 A HN 0.525 nan 8.150 nan 0.000 0.447 44 S N -0.418 115.293 115.700 0.019 0.000 2.383 44 S HA -0.199 4.271 4.470 0.000 0.000 0.227 44 S C 1.634 176.235 174.600 0.002 0.000 1.026 44 S CA 1.736 59.936 58.200 -0.000 0.000 0.981 44 S CB -0.531 62.660 63.200 -0.015 0.000 0.818 44 S HN 0.467 nan 8.310 nan 0.000 0.472 45 D N 0.961 121.370 120.400 0.014 0.000 2.117 45 D HA -0.027 4.613 4.640 0.000 0.000 0.197 45 D C 1.836 178.149 176.300 0.022 0.000 0.987 45 D CA 0.729 54.741 54.000 0.019 0.000 0.829 45 D CB -0.445 40.381 40.800 0.043 0.000 0.961 45 D HN 0.318 nan 8.370 nan 0.000 0.460 46 L N 0.156 121.407 121.223 0.047 0.000 2.083 46 L HA -0.114 4.226 4.340 0.000 0.000 0.209 46 L C 2.312 179.172 176.870 -0.017 0.000 1.083 46 L CA 1.112 55.977 54.840 0.042 0.000 0.752 46 L CB -0.670 41.444 42.059 0.092 0.000 0.899 46 L HN -0.046 nan 8.230 nan 0.000 0.433 47 V N -0.960 118.937 119.914 -0.027 0.000 2.343 47 V HA -0.323 3.797 4.120 0.000 0.000 0.247 47 V C 2.462 178.519 176.094 -0.063 0.000 1.051 47 V CA 2.142 64.404 62.300 -0.064 0.000 1.036 47 V CB -0.875 30.920 31.823 -0.046 0.000 0.654 47 V HN 0.494 nan 8.190 nan 0.000 0.451 48 T N 0.529 115.065 114.554 -0.030 0.000 2.684 48 T HA -0.187 4.163 4.350 0.000 0.000 0.267 48 T C 1.877 176.582 174.700 0.008 0.000 1.036 48 T CA 1.714 63.806 62.100 -0.014 0.000 1.148 48 T CB -0.359 68.506 68.868 -0.005 0.000 0.863 48 T HN 0.311 nan 8.240 nan 0.000 0.436 49 L N 1.224 122.450 121.223 0.006 0.000 2.081 49 L HA -0.150 4.190 4.340 0.000 0.000 0.212 49 L C 2.965 179.910 176.870 0.125 0.000 1.080 49 L CA 1.814 56.684 54.840 0.050 0.000 0.754 49 L CB -1.318 40.716 42.059 -0.041 0.000 0.893 49 L HN 0.494 nan 8.230 nan 0.000 0.433 50 T N -4.030 110.501 114.554 -0.038 0.000 3.055 50 T HA -0.058 4.292 4.350 0.000 0.000 0.265 50 T C 1.747 176.187 174.700 -0.432 0.000 1.111 50 T CA 0.306 62.231 62.100 -0.291 0.000 1.118 50 T CB -0.030 68.539 68.868 -0.499 0.000 0.909 50 T HN 0.218 nan 8.240 nan 0.000 0.501 51 K N 0.351 120.640 120.400 -0.185 0.000 2.167 51 K HA 0.048 4.368 4.320 0.000 0.000 0.203 51 K C 0.570 177.134 176.600 -0.059 0.000 1.052 51 K CA 0.055 56.254 56.287 -0.147 0.000 0.956 51 K CB -0.345 32.112 32.500 -0.071 0.000 0.735 51 K HN 0.549 nan 8.250 nan 0.000 0.451 52 Y N 3.245 123.499 120.300 -0.077 0.000 2.721 52 Y HA -0.099 4.451 4.550 0.000 0.000 0.329 52 Y C -0.110 175.753 175.900 -0.062 0.000 1.211 52 Y CA -0.608 57.474 58.100 -0.029 0.000 1.512 52 Y CB 0.238 38.734 38.460 0.060 0.000 1.249 52 Y HN 0.009 nan 8.280 nan 0.000 0.549 53 D N 8.300 128.336 120.400 -0.608 0.000 2.336 53 D HA 0.229 4.869 4.640 0.000 0.000 0.249 53 D C -2.132 173.797 176.300 -0.618 0.000 1.213 53 D CA -1.841 51.887 54.000 -0.453 0.000 0.870 53 D CB 1.071 41.686 40.800 -0.307 0.000 1.076 53 D HN 0.361 nan 8.370 nan 0.000 0.483 54 P HA 0.097 nan 4.420 nan 0.000 0.256 54 P C 0.822 178.140 177.300 0.030 0.000 1.384 54 P CA -0.060 62.949 63.100 -0.152 0.000 0.879 54 P CB 0.474 32.140 31.700 -0.056 0.000 1.403 55 S N 0.853 116.554 115.700 0.001 0.000 2.372 55 S HA -0.182 4.288 4.470 0.000 0.000 0.227 55 S C 1.427 176.079 174.600 0.086 0.000 1.044 55 S CA 1.752 60.000 58.200 0.081 0.000 1.050 55 S CB -0.771 62.438 63.200 0.015 0.000 0.901 55 S HN 0.282 nan 8.310 nan 0.000 0.447 56 D N 1.110 121.518 120.400 0.013 0.000 2.309 56 D HA -0.008 4.632 4.640 0.000 0.000 0.212 56 D C 1.612 177.920 176.300 0.013 0.000 0.968 56 D CA 0.511 54.529 54.000 0.031 0.000 0.882 56 D CB -0.260 40.555 40.800 0.025 0.000 0.918 56 D HN 0.369 nan 8.370 nan 0.000 0.503 57 L N -0.788 120.392 121.223 -0.071 0.000 2.376 57 L HA -0.085 4.255 4.340 0.000 0.000 0.219 57 L C 0.688 177.327 176.870 -0.384 0.000 1.133 57 L CA 0.677 55.354 54.840 -0.272 0.000 0.816 57 L CB -0.158 41.587 42.059 -0.523 0.000 0.933 57 L HN 0.040 nan 8.230 nan 0.000 0.449 58 Y N 0.122 120.491 120.300 0.115 0.000 2.781 58 Y HA 0.447 4.997 4.550 0.000 0.000 0.326 58 Y C 0.977 177.139 175.900 0.438 0.000 1.019 58 Y CA -0.912 57.306 58.100 0.196 0.000 1.372 58 Y CB -0.101 38.264 38.460 -0.158 0.000 1.260 58 Y HN -0.036 nan 8.280 nan 0.000 0.546 59 A N 2.201 125.245 122.820 0.373 0.000 2.546 59 A HA 0.188 4.508 4.320 0.000 0.000 0.243 59 A C -2.157 175.569 177.584 0.237 0.000 1.063 59 A CA -1.155 51.042 52.037 0.266 0.000 0.757 59 A CB -0.251 18.824 19.000 0.125 0.000 0.991 59 A HN 0.167 nan 8.150 nan 0.000 0.503 60 P HA 0.147 nan 4.420 nan 0.000 0.266 60 P C 0.924 178.029 177.300 -0.326 0.000 1.193 60 P CA 1.587 64.520 63.100 -0.278 0.000 0.770 60 P CB 0.409 32.040 31.700 -0.115 0.000 0.836 61 G N 1.599 110.082 108.800 -0.528 0.000 2.143 61 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 61 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 61 G C 0.435 175.156 174.900 -0.298 0.000 0.991 61 G CA 0.539 45.427 45.100 -0.352 0.000 0.689 61 G HN 0.813 nan 8.290 nan 0.000 0.522 62 T N -2.067 112.245 114.554 -0.402 0.000 3.252 62 T HA 0.611 4.961 4.350 0.000 0.000 0.286 62 T C 1.078 175.713 174.700 -0.107 0.000 1.013 62 T CA 0.949 62.955 62.100 -0.156 0.000 0.914 62 T CB 0.468 69.353 68.868 0.029 0.000 1.131 62 T HN 1.444 nan 8.240 nan 0.000 0.529 63 S N 0.604 116.113 115.700 -0.318 0.000 2.641 63 S HA 0.673 5.143 4.470 0.000 0.000 0.261 63 S C 1.908 176.522 174.600 0.023 0.000 1.257 63 S CA -0.158 58.012 58.200 -0.050 0.000 0.983 63 S CB 0.781 63.895 63.200 -0.144 0.000 0.990 63 S HN 0.444 nan 8.310 nan 0.000 0.572 64 A N 0.433 123.306 122.820 0.088 0.000 2.070 64 A HA -0.025 4.295 4.320 0.000 0.000 0.220 64 A C 1.603 179.198 177.584 0.019 0.000 1.159 64 A CA 1.545 53.615 52.037 0.054 0.000 0.656 64 A CB -1.004 18.036 19.000 0.067 0.000 0.800 64 A HN 0.850 nan 8.150 nan 0.000 0.453 65 D N 0.058 120.461 120.400 0.004 0.000 2.312 65 D HA -0.062 4.578 4.640 0.000 0.000 0.211 65 D C 0.859 177.136 176.300 -0.038 0.000 0.964 65 D CA 0.999 54.990 54.000 -0.016 0.000 0.877 65 D CB -0.043 40.743 40.800 -0.023 0.000 0.924 65 D HN 0.490 nan 8.370 nan 0.000 0.515 66 D N -0.445 119.921 120.400 -0.056 0.000 2.525 66 D HA 0.032 4.672 4.640 0.000 0.000 0.248 66 D C 0.951 177.226 176.300 -0.043 0.000 1.000 66 D CA 0.430 54.388 54.000 -0.070 0.000 0.923 66 D CB 1.225 41.949 40.800 -0.127 0.000 1.101 66 D HN 0.112 nan 8.370 nan 0.000 0.493 67 V N -1.362 118.537 119.914 -0.026 0.000 3.078 67 V HA 0.656 4.776 4.120 0.000 0.000 0.311 67 V C -0.553 175.546 176.094 0.008 0.000 1.138 67 V CA -1.089 61.207 62.300 -0.007 0.000 1.007 67 V CB 2.540 34.363 31.823 0.000 0.000 1.045 67 V HN -0.332 nan 8.190 nan 0.000 0.432 68 K N 0.715 121.122 120.400 0.012 0.000 2.109 68 K HA 0.798 5.118 4.320 0.000 0.000 0.243 68 K C 1.002 177.617 176.600 0.025 0.000 1.006 68 K CA 0.553 56.850 56.287 0.017 0.000 0.917 68 K CB 0.859 33.367 32.500 0.012 0.000 1.081 68 K HN 1.820 nan 8.250 nan 0.000 0.468 69 G N -0.236 108.580 108.800 0.026 0.000 2.159 69 G HA2 -0.240 3.720 3.960 0.000 0.000 0.256 69 G HA3 -0.240 3.720 3.960 0.000 0.000 0.256 69 G C 0.172 175.097 174.900 0.041 0.000 0.977 69 G CA 0.751 45.869 45.100 0.030 0.000 0.652 69 G HN 0.714 nan 8.290 nan 0.000 0.531 70 T N -1.604 112.978 114.554 0.048 0.000 2.924 70 T HA 0.761 5.112 4.350 0.000 0.000 0.291 70 T C 0.679 175.416 174.700 0.062 0.000 1.045 70 T CA 0.529 62.670 62.100 0.068 0.000 1.015 70 T CB 1.685 70.610 68.868 0.096 0.000 1.103 70 T HN 1.339 nan 8.240 nan 0.000 0.496 71 A N 1.793 124.652 122.820 0.066 0.000 2.545 71 A HA 0.724 5.044 4.320 0.000 0.000 0.263 71 A C 0.879 178.512 177.584 0.081 0.000 1.202 71 A CA 0.142 52.206 52.037 0.046 0.000 0.959 71 A CB -0.146 18.850 19.000 -0.006 0.000 1.124 71 A HN 1.096 nan 8.150 nan 0.000 0.543 72 A N 1.215 124.121 122.820 0.144 0.000 2.444 72 A HA 0.425 4.745 4.320 0.000 0.000 0.273 72 A C 0.346 178.086 177.584 0.261 0.000 1.136 72 A CA -0.025 52.142 52.037 0.216 0.000 0.799 72 A CB -0.088 19.100 19.000 0.314 0.000 1.081 72 A HN 0.385 nan 8.150 nan 0.000 0.509 73 K N 2.004 122.540 120.400 0.228 0.000 2.295 73 K HA 0.292 4.613 4.320 0.000 0.000 0.270 73 K C 1.372 178.177 176.600 0.343 0.000 1.011 73 K CA 0.361 56.783 56.287 0.225 0.000 0.953 73 K CB 1.087 33.686 32.500 0.165 0.000 0.956 73 K HN 0.764 nan 8.250 nan 0.000 0.477 74 A N 2.848 125.835 122.820 0.279 0.000 1.978 74 A HA -0.214 4.106 4.320 0.000 0.000 0.220 74 A C 2.131 179.930 177.584 0.357 0.000 1.170 74 A CA 2.095 54.329 52.037 0.329 0.000 0.636 74 A CB -0.599 18.486 19.000 0.142 0.000 0.810 74 A HN 0.876 nan 8.150 nan 0.000 0.448 75 A N 0.235 123.207 122.820 0.253 0.000 1.971 75 A HA -0.238 4.083 4.320 0.000 0.000 0.222 75 A C 2.051 179.836 177.584 0.333 0.000 1.182 75 A CA 1.797 53.987 52.037 0.255 0.000 0.649 75 A CB -0.732 18.353 19.000 0.142 0.000 0.818 75 A HN 0.564 nan 8.150 nan 0.000 0.458 76 I N -1.807 118.864 120.570 0.168 0.000 2.151 76 I HA -0.323 3.847 4.170 0.000 0.000 0.243 76 I C 2.446 178.235 176.117 -0.545 0.000 1.080 76 I CA 1.499 62.415 61.300 -0.639 0.000 1.339 76 I CB -0.310 36.837 38.000 -1.422 0.000 1.039 76 I HN 0.578 nan 8.210 nan 0.000 0.409 77 W N 0.212 121.424 121.300 -0.146 0.000 2.658 77 W HA -0.026 4.634 4.660 0.000 0.000 0.263 77 W C 2.337 178.839 176.519 -0.028 0.000 1.274 77 W CA 0.334 57.623 57.345 -0.092 0.000 1.343 77 W CB -0.358 29.070 29.460 -0.053 0.000 1.106 77 W HN 0.260 nan 8.180 nan 0.000 0.615 78 Q N -0.365 119.568 119.800 0.222 0.000 2.389 78 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 78 Q C 0.219 176.291 176.000 0.120 0.000 0.944 78 Q CA 0.902 56.796 55.803 0.152 0.000 0.908 78 Q CB 0.128 28.946 28.738 0.133 0.000 1.002 78 Q HN -0.116 nan 8.270 nan 0.000 0.493 79 D N -1.026 119.454 120.400 0.133 0.000 2.613 79 D HA 0.276 4.916 4.640 0.000 0.000 0.312 79 D C 0.247 176.589 176.300 0.071 0.000 1.202 79 D CA -0.128 53.959 54.000 0.145 0.000 0.825 79 D CB 0.367 41.325 40.800 0.264 0.000 1.113 79 D HN 0.092 nan 8.370 nan 0.000 0.502 80 A N 1.095 123.921 122.820 0.009 0.000 1.972 80 A HA -0.159 4.161 4.320 0.000 0.000 0.219 80 A C 1.766 179.341 177.584 -0.015 0.000 1.169 80 A CA 1.257 53.265 52.037 -0.048 0.000 0.635 80 A CB -0.034 18.943 19.000 -0.038 0.000 0.810 80 A HN 0.331 nan 8.150 nan 0.000 0.446 81 D N -0.423 119.987 120.400 0.016 0.000 2.149 81 D HA -0.049 4.591 4.640 0.000 0.000 0.201 81 D C 2.093 178.408 176.300 0.024 0.000 0.972 81 D CA 1.390 55.397 54.000 0.011 0.000 0.835 81 D CB -0.613 40.197 40.800 0.017 0.000 0.966 81 D HN 0.428 nan 8.370 nan 0.000 0.476 82 G N -0.271 108.587 108.800 0.098 0.000 2.422 82 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 82 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 82 G C 1.527 176.485 174.900 0.097 0.000 1.140 82 G CA 0.019 45.220 45.100 0.169 0.000 0.775 82 G HN 0.241 nan 8.290 nan 0.000 0.545 83 F N 0.616 120.392 119.950 -0.290 0.000 2.113 83 F HA -0.054 4.473 4.527 0.000 0.000 0.297 83 F C 3.003 178.550 175.800 -0.421 0.000 1.103 83 F CA 1.444 59.028 58.000 -0.693 0.000 1.248 83 F CB 0.151 38.562 39.000 -0.981 0.000 0.999 83 F HN 0.050 nan 8.300 nan 0.000 0.475 84 Q N 0.366 120.010 119.800 -0.259 0.000 2.124 84 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 84 Q C 2.404 178.229 176.000 -0.292 0.000 0.977 84 Q CA 1.372 57.005 55.803 -0.283 0.000 0.850 84 Q CB -0.645 28.012 28.738 -0.135 0.000 0.901 84 Q HN 0.541 nan 8.270 nan 0.000 0.429 85 A N 1.355 124.057 122.820 -0.196 0.000 1.908 85 A HA -0.190 4.130 4.320 0.000 0.000 0.218 85 A C 2.036 179.492 177.584 -0.214 0.000 1.181 85 A CA 1.460 53.403 52.037 -0.157 0.000 0.627 85 A CB -0.257 18.701 19.000 -0.071 0.000 0.818 85 A HN 0.177 nan 8.150 nan 0.000 0.445 86 K N -0.629 119.618 120.400 -0.255 0.000 2.097 86 K HA -0.080 4.240 4.320 0.000 0.000 0.205 86 K C 2.140 178.493 176.600 -0.411 0.000 1.050 86 K CA 1.139 57.268 56.287 -0.263 0.000 0.938 86 K CB -0.797 31.596 32.500 -0.179 0.000 0.718 86 K HN 0.468 nan 8.250 nan 0.000 0.442 87 G N 1.774 110.187 108.800 -0.644 0.000 2.446 87 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 87 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 87 G C 1.598 175.822 174.900 -1.127 0.000 1.168 87 G CA 0.923 45.517 45.100 -0.844 0.000 0.771 87 G HN 0.236 nan 8.290 nan 0.000 0.551 88 M N 0.766 119.950 119.600 -0.693 0.000 2.132 88 M HA 0.102 4.582 4.480 0.000 0.000 0.263 88 M C 2.781 178.924 176.300 -0.261 0.000 1.065 88 M CA 1.683 56.708 55.300 -0.458 0.000 1.122 88 M CB -0.077 32.402 32.600 -0.201 0.000 1.365 88 M HN 0.265 nan 8.290 nan 0.000 0.411 89 A N 0.144 122.848 122.820 -0.195 0.000 1.940 89 A HA -0.218 4.102 4.320 0.000 0.000 0.219 89 A C 1.923 179.501 177.584 -0.010 0.000 1.176 89 A CA 1.747 53.736 52.037 -0.079 0.000 0.631 89 A CB -1.205 17.758 19.000 -0.063 0.000 0.814 89 A HN 0.708 nan 8.150 nan 0.000 0.446 90 F N 0.180 119.997 119.950 -0.222 0.000 2.084 90 F HA -0.117 4.410 4.527 0.000 0.000 0.296 90 F C 2.012 177.866 175.800 0.091 0.000 1.111 90 F CA 1.327 59.269 58.000 -0.097 0.000 1.224 90 F CB -0.778 38.142 39.000 -0.134 0.000 0.991 90 F HN 0.274 nan 8.300 nan 0.000 0.471 91 F N 0.875 120.714 119.950 -0.186 0.000 2.120 91 F HA -0.249 4.278 4.527 0.000 0.000 0.300 91 F C 2.413 178.092 175.800 -0.202 0.000 1.095 91 F CA 1.295 59.123 58.000 -0.287 0.000 1.249 91 F CB -0.758 38.173 39.000 -0.114 0.000 0.995 91 F HN 0.077 nan 8.300 nan 0.000 0.480 92 E N 0.612 120.847 120.200 0.059 0.000 2.110 92 E HA -0.174 4.177 4.350 0.000 0.000 0.193 92 E C 2.339 178.935 176.600 -0.006 0.000 0.988 92 E CA 0.889 57.301 56.400 0.020 0.000 0.804 92 E CB -0.256 29.453 29.700 0.015 0.000 0.745 92 E HN 0.396 nan 8.360 nan 0.000 0.458 93 A N 0.885 123.697 122.820 -0.013 0.000 1.930 93 A HA -0.115 4.205 4.320 0.000 0.000 0.217 93 A C 2.466 180.041 177.584 -0.014 0.000 1.175 93 A CA 0.936 52.977 52.037 0.006 0.000 0.627 93 A CB -0.476 18.553 19.000 0.048 0.000 0.815 93 A HN 0.109 nan 8.150 nan 0.000 0.443 94 V N -0.105 119.747 119.914 -0.103 0.000 2.358 94 V HA -0.234 3.886 4.120 0.000 0.000 0.246 94 V C 3.063 179.123 176.094 -0.056 0.000 1.047 94 V CA 1.804 64.032 62.300 -0.119 0.000 1.035 94 V CB -1.235 30.392 31.823 -0.327 0.000 0.658 94 V HN 0.605 nan 8.190 nan 0.000 0.452 95 A N 0.195 122.983 122.820 -0.053 0.000 1.917 95 A HA -0.205 4.115 4.320 0.000 0.000 0.219 95 A C 2.368 179.949 177.584 -0.005 0.000 1.182 95 A CA 2.320 54.342 52.037 -0.025 0.000 0.633 95 A CB -0.787 18.204 19.000 -0.015 0.000 0.819 95 A HN 0.608 nan 8.150 nan 0.000 0.448 96 A N -1.124 121.698 122.820 0.003 0.000 2.066 96 A HA 0.106 4.426 4.320 0.000 0.000 0.218 96 A C 2.002 179.602 177.584 0.027 0.000 1.157 96 A CA 1.425 53.472 52.037 0.016 0.000 0.670 96 A CB -0.441 18.570 19.000 0.019 0.000 0.804 96 A HN 0.585 nan 8.150 nan 0.000 0.453 97 L N 0.103 121.345 121.223 0.032 0.000 2.083 97 L HA -0.118 4.223 4.340 0.000 0.000 0.209 97 L C 2.078 178.977 176.870 0.048 0.000 1.083 97 L CA 2.039 56.911 54.840 0.054 0.000 0.752 97 L CB -0.603 41.498 42.059 0.071 0.000 0.899 97 L HN 0.506 nan 8.230 nan 0.000 0.433 98 E N 0.016 120.235 120.200 0.030 0.000 2.012 98 E HA -0.196 4.154 4.350 0.000 0.000 0.197 98 E C -0.428 176.190 176.600 0.030 0.000 1.007 98 E CA 1.855 58.271 56.400 0.026 0.000 0.816 98 E CB -1.062 28.645 29.700 0.010 0.000 0.762 98 E HN 0.463 nan 8.360 nan 0.000 0.451 99 P HA -0.156 nan 4.420 nan 0.000 0.216 99 P C 1.060 178.382 177.300 0.038 0.000 1.150 99 P CA 1.632 64.748 63.100 0.026 0.000 0.837 99 P CB -0.009 31.702 31.700 0.019 0.000 0.786 100 A N 0.741 123.586 122.820 0.042 0.000 1.930 100 A HA -0.036 4.284 4.320 0.000 0.000 0.217 100 A C 2.518 180.152 177.584 0.083 0.000 1.175 100 A CA 2.036 54.104 52.037 0.051 0.000 0.627 100 A CB -1.545 17.482 19.000 0.046 0.000 0.815 100 A HN 0.205 nan 8.150 nan 0.000 0.443 101 A N -0.532 122.341 122.820 0.089 0.000 1.929 101 A HA -0.085 4.235 4.320 0.000 0.000 0.221 101 A C 2.213 179.908 177.584 0.186 0.000 1.211 101 A CA 2.193 54.305 52.037 0.125 0.000 0.657 101 A CB -1.314 17.733 19.000 0.077 0.000 0.827 101 A HN 0.985 nan 8.150 nan 0.000 0.462 102 G N -2.255 106.623 108.800 0.130 0.000 3.141 102 G HA2 0.389 4.349 3.960 0.000 0.000 0.218 102 G HA3 0.389 4.349 3.960 0.000 0.000 0.218 102 G C 0.812 175.814 174.900 0.170 0.000 1.170 102 G CA 0.824 46.011 45.100 0.145 0.000 0.769 102 G HN 0.899 nan 8.290 nan 0.000 0.546 103 A N -0.199 122.706 122.820 0.142 0.000 2.423 103 A HA 0.661 4.981 4.320 0.000 0.000 0.246 103 A C 1.006 178.597 177.584 0.012 0.000 1.278 103 A CA 0.581 52.662 52.037 0.073 0.000 0.903 103 A CB -0.125 18.897 19.000 0.036 0.000 0.997 103 A HN 1.497 nan 8.150 nan 0.000 0.510 104 G N -1.449 107.332 108.800 -0.032 0.000 2.375 104 G HA2 0.028 3.988 3.960 0.000 0.000 0.663 104 G HA3 0.028 3.988 3.960 0.000 0.000 0.663 104 G C 0.167 174.614 174.900 -0.755 0.000 1.391 104 G CA 0.075 44.940 45.100 -0.392 0.000 0.949 104 G HN -0.008 nan 8.290 nan 0.000 0.646 105 Q N -0.036 119.138 119.800 -1.044 0.000 2.084 105 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 105 Q C 2.423 178.250 176.000 -0.289 0.000 0.978 105 Q CA 1.785 57.162 55.803 -0.709 0.000 0.844 105 Q CB -0.112 28.344 28.738 -0.470 0.000 0.898 105 Q HN 0.569 nan 8.270 nan 0.000 0.426 106 K N 0.643 120.912 120.400 -0.219 0.000 2.057 106 K HA -0.124 4.196 4.320 0.000 0.000 0.207 106 K C 1.980 178.529 176.600 -0.084 0.000 1.049 106 K CA 1.182 57.399 56.287 -0.116 0.000 0.931 106 K CB -0.180 32.267 32.500 -0.088 0.000 0.714 106 K HN 0.398 nan 8.250 nan 0.000 0.440 107 E N 1.135 121.280 120.200 -0.091 0.000 2.072 107 E HA -0.120 4.230 4.350 0.000 0.000 0.191 107 E C 2.022 178.614 176.600 -0.014 0.000 0.985 107 E CA 0.403 56.778 56.400 -0.041 0.000 0.801 107 E CB -0.156 29.527 29.700 -0.029 0.000 0.750 107 E HN 0.120 nan 8.360 nan 0.000 0.452 108 L N 1.204 122.415 121.223 -0.018 0.000 2.012 108 L HA -0.177 4.164 4.340 0.000 0.000 0.210 108 L C 2.346 179.230 176.870 0.023 0.000 1.073 108 L CA 1.967 56.831 54.840 0.040 0.000 0.748 108 L CB -0.773 41.358 42.059 0.120 0.000 0.891 108 L HN 0.056 nan 8.230 nan 0.000 0.431 109 A N -0.087 122.728 122.820 -0.009 0.000 1.940 109 A HA -0.160 4.160 4.320 0.000 0.000 0.219 109 A C 2.473 180.066 177.584 0.015 0.000 1.176 109 A CA 1.900 53.936 52.037 -0.003 0.000 0.631 109 A CB -0.765 18.222 19.000 -0.021 0.000 0.814 109 A HN 0.621 nan 8.150 nan 0.000 0.446 110 A N -0.159 122.668 122.820 0.011 0.000 1.855 110 A HA 0.199 4.519 4.320 0.000 0.000 0.215 110 A C 2.546 180.155 177.584 0.041 0.000 1.191 110 A CA 2.061 54.110 52.037 0.021 0.000 0.613 110 A CB -1.146 17.860 19.000 0.010 0.000 0.829 110 A HN 1.083 nan 8.150 nan 0.000 0.442 111 A N -0.578 122.269 122.820 0.046 0.000 1.908 111 A HA -0.047 4.273 4.320 0.000 0.000 0.218 111 A C 2.245 179.893 177.584 0.105 0.000 1.181 111 A CA 1.915 53.992 52.037 0.066 0.000 0.627 111 A CB -1.023 18.015 19.000 0.063 0.000 0.818 111 A HN 0.405 nan 8.150 nan 0.000 0.445 112 V N -0.076 119.902 119.914 0.106 0.000 2.343 112 V HA -0.196 3.925 4.120 0.000 0.000 0.247 112 V C 2.827 179.043 176.094 0.203 0.000 1.051 112 V CA 1.958 64.355 62.300 0.161 0.000 1.036 112 V CB -1.443 30.404 31.823 0.040 0.000 0.654 112 V HN 0.635 nan 8.190 nan 0.000 0.451 113 G N -0.104 108.769 108.800 0.123 0.000 2.469 113 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 113 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 113 G C 1.663 176.629 174.900 0.111 0.000 1.150 113 G CA 0.807 45.974 45.100 0.112 0.000 0.763 113 G HN 0.373 nan 8.290 nan 0.000 0.561 114 K N 0.306 120.766 120.400 0.099 0.000 2.025 114 K HA 0.035 4.355 4.320 0.000 0.000 0.207 114 K C 2.700 179.362 176.600 0.103 0.000 1.049 114 K CA 0.709 57.045 56.287 0.082 0.000 0.933 114 K CB -1.065 31.474 32.500 0.065 0.000 0.714 114 K HN 0.287 nan 8.250 nan 0.000 0.438 115 V N 1.057 121.064 119.914 0.154 0.000 2.255 115 V HA -0.220 3.900 4.120 0.000 0.000 0.247 115 V C 2.472 178.626 176.094 0.099 0.000 1.051 115 V CA 2.281 64.685 62.300 0.174 0.000 1.018 115 V CB -1.299 30.698 31.823 0.291 0.000 0.641 115 V HN 0.423 nan 8.190 nan 0.000 0.445 116 G N 0.065 108.975 108.800 0.182 0.000 2.469 116 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 116 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 116 G C 1.642 176.553 174.900 0.019 0.000 1.150 116 G CA 1.124 46.295 45.100 0.119 0.000 0.763 116 G HN 0.618 nan 8.290 nan 0.000 0.561 117 G N 0.513 109.337 108.800 0.040 0.000 2.469 117 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 117 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 117 G C 2.031 176.910 174.900 -0.035 0.000 1.150 117 G CA 2.449 47.554 45.100 0.008 0.000 0.763 117 G HN 0.662 nan 8.290 nan 0.000 0.561 118 T N -1.244 113.296 114.554 -0.023 0.000 2.788 118 T HA -0.191 4.159 4.350 0.000 0.000 0.268 118 T C 2.329 176.906 174.700 -0.205 0.000 1.044 118 T CA 1.657 63.727 62.100 -0.050 0.000 1.139 118 T CB -0.933 67.978 68.868 0.070 0.000 0.867 118 T HN 0.268 nan 8.240 nan 0.000 0.454 119 C N 1.648 120.780 119.300 -0.280 0.000 2.393 119 C HA 0.001 4.461 4.460 0.000 0.000 0.276 119 C C 2.813 177.412 174.990 -0.652 0.000 1.215 119 C CA 1.248 59.938 59.018 -0.547 0.000 1.743 119 C CB -1.093 26.391 27.740 -0.427 0.000 2.044 119 C HN 0.730 nan 8.230 nan 0.000 0.464 120 K N 1.239 121.465 120.400 -0.289 0.000 2.057 120 K HA -0.127 4.194 4.320 0.000 0.000 0.206 120 K C 2.275 178.806 176.600 -0.115 0.000 1.050 120 K CA 1.782 57.985 56.287 -0.139 0.000 0.935 120 K CB -0.479 32.002 32.500 -0.032 0.000 0.715 120 K HN 0.364 nan 8.250 nan 0.000 0.439 121 S N -0.487 115.144 115.700 -0.115 0.000 2.368 121 S HA -0.199 4.271 4.470 0.000 0.000 0.225 121 S C 2.180 176.749 174.600 -0.051 0.000 1.030 121 S CA 1.418 59.578 58.200 -0.066 0.000 0.999 121 S CB -0.812 62.355 63.200 -0.054 0.000 0.844 121 S HN 0.601 nan 8.310 nan 0.000 0.459 122 C N 1.476 120.701 119.300 -0.125 0.000 2.436 122 C HA -0.033 4.427 4.460 0.000 0.000 0.277 122 C C 2.362 177.423 174.990 0.119 0.000 1.241 122 C CA 1.493 60.502 59.018 -0.014 0.000 1.721 122 C CB -1.819 25.815 27.740 -0.178 0.000 2.043 122 C HN 0.796 nan 8.230 nan 0.000 0.472 123 H N -0.157 118.907 119.070 -0.009 0.000 2.390 123 H HA -0.166 4.390 4.556 0.000 0.000 0.298 123 H C 1.788 177.106 175.328 -0.016 0.000 1.106 123 H CA 1.660 57.695 56.048 -0.022 0.000 1.297 123 H CB -0.105 29.617 29.762 -0.067 0.000 1.375 123 H HN 0.508 nan 8.280 nan 0.000 0.509 124 D N 0.217 120.664 120.400 0.078 0.000 2.144 124 D HA -0.112 4.528 4.640 0.000 0.000 0.199 124 D C 1.452 177.707 176.300 -0.075 0.000 0.984 124 D CA 1.186 55.187 54.000 0.002 0.000 0.834 124 D CB -0.161 40.626 40.800 -0.022 0.000 0.955 124 D HN 0.441 nan 8.370 nan 0.000 0.465 125 D N -1.597 118.710 120.400 -0.154 0.000 2.355 125 D HA 0.064 4.704 4.640 0.000 0.000 0.206 125 D C 0.982 176.891 176.300 -0.651 0.000 1.010 125 D CA 0.232 53.944 54.000 -0.480 0.000 0.875 125 D CB 0.157 40.453 40.800 -0.841 0.000 0.966 125 D HN 0.262 nan 8.370 nan 0.000 0.512 126 F N -0.186 119.803 119.950 0.065 0.000 2.798 126 F HA 0.276 4.803 4.527 0.000 0.000 0.328 126 F C 0.825 176.655 175.800 0.051 0.000 1.098 126 F CA -0.564 57.474 58.000 0.065 0.000 1.172 126 F CB 1.103 40.187 39.000 0.140 0.000 1.072 126 F HN -0.352 nan 8.300 nan 0.000 0.555 127 R N 1.918 122.516 120.500 0.164 0.000 2.494 127 R HA 0.533 4.873 4.340 0.000 0.000 0.305 127 R C -0.507 175.807 176.300 0.023 0.000 0.959 127 R CA -0.666 55.477 56.100 0.072 0.000 0.864 127 R CB 1.646 31.933 30.300 -0.023 0.000 1.159 127 R HN 0.002 nan 8.270 nan 0.000 0.446 128 V N 2.343 122.268 119.914 0.020 0.000 2.763 128 V HA 0.159 4.279 4.120 0.000 0.000 0.306 128 V C -0.159 175.925 176.094 -0.017 0.000 1.059 128 V CA -0.264 62.041 62.300 0.007 0.000 1.138 128 V CB 0.469 32.302 31.823 0.016 0.000 0.940 128 V HN 0.756 nan 8.190 nan 0.000 0.489 129 K N 5.143 125.534 120.400 -0.015 0.000 2.211 129 K HA 0.721 5.041 4.320 0.000 0.000 0.275 129 K C -0.379 176.210 176.600 -0.018 0.000 1.024 129 K CA -0.637 55.637 56.287 -0.022 0.000 0.887 129 K CB 2.153 34.643 32.500 -0.017 0.000 1.084 129 K HN 0.949 nan 8.250 nan 0.000 0.463 130 R N 0.000 120.486 120.500 -0.023 0.000 2.786 130 R HA 0.000 4.340 4.340 0.000 0.000 0.208 130 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 130 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535