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 3gk0_1_G DATA FIRST_RESID 10 DATA SEQUENCE AIDLGVNIDH VATLRNARGT AYPDPVRAAL AAEDAGADAI TLHLREDRRH DATA SEQUENCE IVDADVRTLR PRVKTRMNLE CAVTPEMLDI ACEIRPHDAC LVPEKRSELT DATA SEQUENCE TEGGLDVVGH FDAVRAACKQ LADAGVRVSL FIDPDEAQIR AAHETGAPVI DATA SEQUENCE ELHTGRYADA HDAAEQQREF ERIATGVDAG IALGLKVNAG HGLHYTNVQA DATA SEQUENCE IAALPGIAEL NIGHAIVAHA VFVGWDNAVR EMKAIMVAAR VAALH 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.572 177.584 -0.019 0.000 1.274 10 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 10 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 11 I N 0.905 121.464 120.570 -0.020 0.000 2.775 11 I HA 0.481 4.697 4.170 0.077 0.000 0.295 11 I C -2.207 173.898 176.117 -0.020 0.000 1.287 11 I CA -0.636 60.651 61.300 -0.021 0.000 1.029 11 I CB 2.045 40.030 38.000 -0.025 0.000 1.282 11 I HN 0.079 nan 8.210 nan 0.000 0.426 12 D N 5.937 126.326 120.400 -0.019 0.000 2.181 12 D HA 0.493 5.179 4.640 0.077 0.000 0.248 12 D C -1.019 175.267 176.300 -0.023 0.000 1.020 12 D CA -0.062 53.926 54.000 -0.020 0.000 0.891 12 D CB 2.500 43.290 40.800 -0.017 0.000 1.187 12 D HN 0.280 nan 8.370 nan 0.000 0.443 13 L N 1.152 122.359 121.223 -0.027 0.000 2.319 13 L HA 0.605 4.991 4.340 0.077 0.000 0.281 13 L C -0.137 176.718 176.870 -0.025 0.000 1.005 13 L CA -0.399 54.420 54.840 -0.033 0.000 0.828 13 L CB 1.494 43.524 42.059 -0.048 0.000 1.227 13 L HN 0.347 nan 8.230 nan 0.000 0.415 14 G N 4.759 113.548 108.800 -0.018 0.000 2.322 14 G HA2 0.543 4.549 3.960 0.077 0.000 0.309 14 G HA3 0.543 4.549 3.960 0.077 0.000 0.309 14 G C -1.134 173.763 174.900 -0.006 0.000 1.121 14 G CA -0.414 44.682 45.100 -0.006 0.000 0.886 14 G HN 0.476 nan 8.290 nan 0.000 0.447 15 V N 4.075 123.996 119.914 0.012 0.000 2.370 15 V HA 0.238 4.405 4.120 0.077 0.000 0.279 15 V C 0.112 176.253 176.094 0.078 0.000 1.029 15 V CA -1.217 61.100 62.300 0.029 0.000 0.870 15 V CB 1.276 33.117 31.823 0.030 0.000 0.984 15 V HN 0.779 nan 8.190 nan 0.000 0.451 16 N N 5.219 123.959 118.700 0.067 0.000 2.434 16 N HA 0.300 5.087 4.740 0.077 0.000 0.272 16 N C 0.387 175.949 175.510 0.085 0.000 1.040 16 N CA -0.421 52.654 53.050 0.042 0.000 0.956 16 N CB 1.654 40.132 38.487 -0.015 0.000 1.108 16 N HN 0.779 nan 8.380 nan 0.000 0.481 17 I N -0.098 120.497 120.570 0.042 0.000 3.914 17 I HA 0.266 4.483 4.170 0.077 0.000 0.333 17 I C 0.130 176.184 176.117 -0.106 0.000 1.449 17 I CA -0.425 60.896 61.300 0.036 0.000 1.135 17 I CB 0.229 38.244 38.000 0.026 0.000 1.073 17 I HN 0.143 nan 8.210 nan 0.000 0.401 18 D N 2.002 122.245 120.400 -0.261 0.000 2.104 18 D HA -0.215 4.471 4.640 0.077 0.000 0.194 18 D C 1.690 177.747 176.300 -0.405 0.000 0.994 18 D CA 2.005 55.656 54.000 -0.581 0.000 0.830 18 D CB -0.443 39.700 40.800 -1.095 0.000 0.959 18 D HN 0.631 nan 8.370 nan 0.000 0.452 19 H N -0.588 118.418 119.070 -0.107 0.000 2.555 19 H HA 0.067 4.659 4.556 0.060 0.000 0.269 19 H C 2.001 177.321 175.328 -0.013 0.000 0.988 19 H CA -0.202 55.842 56.048 -0.007 0.000 1.178 19 H CB 0.459 30.282 29.762 0.101 0.000 1.373 19 H HN -0.051 nan 8.280 nan 0.000 0.588 20 V N 0.665 120.596 119.914 0.028 0.000 2.358 20 V HA -0.247 3.920 4.120 0.077 0.000 0.246 20 V C 2.579 178.650 176.094 -0.038 0.000 1.047 20 V CA 1.687 63.951 62.300 -0.060 0.000 1.035 20 V CB -0.748 30.948 31.823 -0.211 0.000 0.658 20 V HN 0.567 nan 8.190 nan 0.000 0.452 21 A N -0.230 122.570 122.820 -0.033 0.000 1.902 21 A HA -0.221 4.146 4.320 0.077 0.000 0.217 21 A C 2.388 180.004 177.584 0.055 0.000 1.181 21 A CA 2.387 54.424 52.037 -0.001 0.000 0.623 21 A CB -1.051 17.958 19.000 0.015 0.000 0.818 21 A HN 0.485 nan 8.150 nan 0.000 0.443 22 T N 0.253 114.873 114.554 0.110 0.000 2.685 22 T HA -0.173 4.223 4.350 0.077 0.000 0.268 22 T C 1.746 176.501 174.700 0.091 0.000 1.034 22 T CA 1.615 63.807 62.100 0.153 0.000 1.149 22 T CB -0.291 68.730 68.868 0.256 0.000 0.860 22 T HN 0.228 nan 8.240 nan 0.000 0.449 23 L N 1.054 122.316 121.223 0.065 0.000 2.109 23 L HA 0.144 4.530 4.340 0.077 0.000 0.207 23 L C 2.455 179.338 176.870 0.021 0.000 1.086 23 L CA 1.501 56.362 54.840 0.036 0.000 0.760 23 L CB -0.940 41.129 42.059 0.017 0.000 0.910 23 L HN 0.159 nan 8.230 nan 0.000 0.437 24 R N -0.417 120.089 120.500 0.009 0.000 2.066 24 R HA -0.149 4.237 4.340 0.077 0.000 0.232 24 R C 1.805 178.107 176.300 0.004 0.000 1.131 24 R CA 1.547 57.645 56.100 -0.003 0.000 0.955 24 R CB -0.037 30.241 30.300 -0.036 0.000 0.851 24 R HN 0.401 nan 8.270 nan 0.000 0.432 25 N N 0.916 119.623 118.700 0.013 0.000 2.309 25 N HA -0.115 4.672 4.740 0.077 0.000 0.182 25 N C 1.584 177.103 175.510 0.016 0.000 1.018 25 N CA 1.204 54.261 53.050 0.012 0.000 0.876 25 N CB -0.388 38.111 38.487 0.021 0.000 0.972 25 N HN 0.303 nan 8.380 nan 0.000 0.434 26 A N 1.095 123.929 122.820 0.024 0.000 1.927 26 A HA -0.204 4.162 4.320 0.077 0.000 0.220 26 A C 2.331 179.925 177.584 0.016 0.000 1.185 26 A CA 2.077 54.127 52.037 0.022 0.000 0.639 26 A CB -0.349 18.666 19.000 0.025 0.000 0.820 26 A HN 0.280 nan 8.150 nan 0.000 0.451 27 R N -2.055 118.454 120.500 0.016 0.000 2.175 27 R HA 0.269 4.655 4.340 0.077 0.000 0.202 27 R C 1.251 177.559 176.300 0.014 0.000 1.018 27 R CA 1.418 57.528 56.100 0.017 0.000 1.029 27 R CB -0.217 30.098 30.300 0.024 0.000 0.959 27 R HN 0.960 nan 8.270 nan 0.000 0.480 28 G N 0.457 109.262 108.800 0.009 0.000 2.132 28 G HA2 -0.286 3.720 3.960 0.077 0.000 0.228 28 G HA3 -0.286 3.720 3.960 0.077 0.000 0.228 28 G C 0.179 175.080 174.900 0.002 0.000 1.000 28 G CA 0.630 45.731 45.100 0.001 0.000 0.693 28 G HN 0.697 nan 8.290 nan 0.000 0.515 29 T N -3.471 111.092 114.554 0.015 0.000 2.892 29 T HA 0.774 5.171 4.350 0.077 0.000 0.280 29 T C 1.547 176.207 174.700 -0.066 0.000 1.004 29 T CA 0.413 62.528 62.100 0.025 0.000 0.950 29 T CB 1.628 70.574 68.868 0.130 0.000 1.309 29 T HN 1.327 nan 8.240 nan 0.000 0.592 30 A N -0.669 122.026 122.820 -0.209 0.000 2.238 30 A HA 0.370 4.736 4.320 0.077 0.000 0.208 30 A C -0.299 176.844 177.584 -0.734 0.000 1.177 30 A CA -0.058 51.661 52.037 -0.531 0.000 0.804 30 A CB -0.876 17.688 19.000 -0.727 0.000 0.823 30 A HN 0.701 nan 8.150 nan 0.000 0.482 31 Y N -0.339 119.937 120.300 -0.040 0.000 2.485 31 Y HA 0.491 5.084 4.550 0.072 0.000 0.345 31 Y C -2.376 173.492 175.900 -0.054 0.000 0.998 31 Y CA -3.103 54.965 58.100 -0.053 0.000 1.059 31 Y CB 1.321 39.752 38.460 -0.049 0.000 1.234 31 Y HN -0.019 nan 8.280 nan 0.000 0.461 32 P HA 0.018 nan 4.420 nan 0.000 0.275 32 P C -0.835 176.426 177.300 -0.064 0.000 1.227 32 P CA -0.142 62.980 63.100 0.037 0.000 0.781 32 P CB 1.143 32.813 31.700 -0.049 0.000 0.906 33 D N 3.482 123.835 120.400 -0.079 0.000 2.325 33 D HA 0.159 4.845 4.640 0.077 0.000 0.251 33 D C -1.603 174.598 176.300 -0.165 0.000 1.196 33 D CA -2.309 51.597 54.000 -0.155 0.000 0.866 33 D CB 0.638 41.349 40.800 -0.149 0.000 1.101 33 D HN 0.084 nan 8.370 nan 0.000 0.476 34 P HA -0.128 nan 4.420 nan 0.000 0.218 34 P C 1.409 178.636 177.300 -0.122 0.000 1.149 34 P CA 0.407 63.417 63.100 -0.149 0.000 0.817 34 P CB 0.350 31.991 31.700 -0.099 0.000 0.785 35 V N 0.027 119.884 119.914 -0.095 0.000 2.358 35 V HA -0.206 3.960 4.120 0.077 0.000 0.246 35 V C 2.691 178.752 176.094 -0.056 0.000 1.047 35 V CA 1.781 64.045 62.300 -0.059 0.000 1.035 35 V CB -0.937 30.856 31.823 -0.050 0.000 0.658 35 V HN 0.064 nan 8.190 nan 0.000 0.452 36 R N 0.398 120.850 120.500 -0.078 0.000 2.081 36 R HA -0.167 4.220 4.340 0.077 0.000 0.235 36 R C 2.306 178.537 176.300 -0.115 0.000 1.131 36 R CA 1.720 57.779 56.100 -0.069 0.000 0.960 36 R CB -0.491 29.772 30.300 -0.062 0.000 0.856 36 R HN 0.462 nan 8.270 nan 0.000 0.436 37 A N 0.869 123.530 122.820 -0.265 0.000 1.908 37 A HA -0.164 4.202 4.320 0.077 0.000 0.218 37 A C 2.396 179.960 177.584 -0.032 0.000 1.181 37 A CA 1.885 53.603 52.037 -0.530 0.000 0.627 37 A CB -0.911 17.538 19.000 -0.919 0.000 0.818 37 A HN 0.578 nan 8.150 nan 0.000 0.445 38 A N -0.243 122.584 122.820 0.013 0.000 1.865 38 A HA -0.081 4.285 4.320 0.077 0.000 0.217 38 A C 2.186 179.857 177.584 0.145 0.000 1.191 38 A CA 1.621 53.731 52.037 0.121 0.000 0.623 38 A CB -0.676 18.358 19.000 0.057 0.000 0.826 38 A HN 0.487 nan 8.150 nan 0.000 0.444 39 L N -1.005 120.272 121.223 0.090 0.000 2.093 39 L HA -0.139 4.247 4.340 0.077 0.000 0.208 39 L C 2.992 179.936 176.870 0.123 0.000 1.085 39 L CA 0.955 55.846 54.840 0.085 0.000 0.755 39 L CB -0.516 41.573 42.059 0.051 0.000 0.904 39 L HN 0.446 nan 8.230 nan 0.000 0.435 40 A N -0.052 122.871 122.820 0.172 0.000 2.014 40 A HA 0.001 4.367 4.320 0.077 0.000 0.218 40 A C 2.516 180.283 177.584 0.306 0.000 1.163 40 A CA 1.292 53.470 52.037 0.235 0.000 0.652 40 A CB -0.418 18.744 19.000 0.270 0.000 0.808 40 A HN 0.366 nan 8.150 nan 0.000 0.449 41 A N 0.128 123.201 122.820 0.423 0.000 1.898 41 A HA -0.140 4.226 4.320 0.077 0.000 0.216 41 A C 1.881 179.523 177.584 0.097 0.000 1.181 41 A CA 1.530 53.709 52.037 0.237 0.000 0.620 41 A CB -0.468 18.723 19.000 0.318 0.000 0.819 41 A HN 0.607 nan 8.150 nan 0.000 0.442 42 E N 0.066 120.329 120.200 0.106 0.000 2.058 42 E HA -0.203 4.194 4.350 0.077 0.000 0.194 42 E C 1.363 177.989 176.600 0.043 0.000 0.997 42 E CA 1.263 57.697 56.400 0.056 0.000 0.801 42 E CB -0.235 29.495 29.700 0.051 0.000 0.746 42 E HN 0.528 nan 8.360 nan 0.000 0.450 43 D N 0.266 120.702 120.400 0.060 0.000 2.218 43 D HA -0.116 4.570 4.640 0.077 0.000 0.204 43 D C 1.605 177.926 176.300 0.035 0.000 0.976 43 D CA 1.053 55.082 54.000 0.048 0.000 0.853 43 D CB -0.088 40.748 40.800 0.060 0.000 0.939 43 D HN 0.163 nan 8.370 nan 0.000 0.481 44 A N -0.481 122.357 122.820 0.031 0.000 2.208 44 A HA 0.406 4.772 4.320 0.077 0.000 0.209 44 A C 1.769 179.344 177.584 -0.015 0.000 1.161 44 A CA 1.213 53.250 52.037 -0.001 0.000 0.782 44 A CB 0.169 19.146 19.000 -0.039 0.000 0.816 44 A HN 0.279 nan 8.150 nan 0.000 0.477 45 G N -2.459 106.335 108.800 -0.009 0.000 2.227 45 G HA2 0.218 4.224 3.960 0.077 0.000 0.168 45 G HA3 0.218 4.224 3.960 0.077 0.000 0.168 45 G C 0.366 175.254 174.900 -0.020 0.000 1.006 45 G CA -0.019 45.072 45.100 -0.014 0.000 0.684 45 G HN 1.378 nan 8.290 nan 0.000 0.489 46 A N 0.260 123.067 122.820 -0.021 0.000 2.462 46 A HA 0.551 4.917 4.320 0.077 0.000 0.243 46 A C 0.872 178.449 177.584 -0.012 0.000 1.076 46 A CA 1.181 53.206 52.037 -0.021 0.000 0.773 46 A CB 0.219 19.215 19.000 -0.008 0.000 1.010 46 A HN 0.283 nan 8.150 nan 0.000 0.493 47 D N 0.457 120.846 120.400 -0.018 0.000 2.327 47 D HA 0.407 5.094 4.640 0.077 0.000 0.205 47 D C 0.460 176.743 176.300 -0.029 0.000 0.989 47 D CA 1.396 55.382 54.000 -0.024 0.000 0.873 47 D CB 0.351 41.137 40.800 -0.025 0.000 0.955 47 D HN 0.749 nan 8.370 nan 0.000 0.515 48 A N 0.223 123.034 122.820 -0.015 0.000 2.594 48 A HA 0.577 4.943 4.320 0.077 0.000 0.295 48 A C -1.700 175.895 177.584 0.018 0.000 1.071 48 A CA -0.642 51.390 52.037 -0.008 0.000 0.685 48 A CB 1.310 20.305 19.000 -0.008 0.000 1.285 48 A HN -0.057 nan 8.150 nan 0.000 0.405 49 I N 1.691 122.281 120.570 0.033 0.000 2.354 49 I HA 0.481 4.697 4.170 0.077 0.000 0.292 49 I C 0.006 176.151 176.117 0.045 0.000 0.989 49 I CA -0.007 61.326 61.300 0.055 0.000 1.188 49 I CB 1.128 39.169 38.000 0.067 0.000 1.342 49 I HN 0.602 nan 8.210 nan 0.000 0.457 50 T N 7.878 122.456 114.554 0.039 0.000 2.823 50 T HA 0.776 5.172 4.350 0.077 0.000 0.279 50 T C -0.215 174.495 174.700 0.015 0.000 0.998 50 T CA -0.564 61.548 62.100 0.020 0.000 0.994 50 T CB 1.620 70.487 68.868 -0.001 0.000 0.960 50 T HN 0.522 nan 8.240 nan 0.000 0.448 51 L N 1.051 122.285 121.223 0.018 0.000 2.472 51 L HA 0.592 4.979 4.340 0.077 0.000 0.260 51 L C -1.063 175.861 176.870 0.090 0.000 0.963 51 L CA -1.007 53.850 54.840 0.027 0.000 0.829 51 L CB 2.273 44.348 42.059 0.027 0.000 1.348 51 L HN 0.732 nan 8.230 nan 0.000 0.408 52 H N 4.308 123.369 119.070 -0.014 0.000 2.623 52 H HA 0.380 4.984 4.556 0.080 0.000 0.299 52 H C -1.099 174.293 175.328 0.106 0.000 1.052 52 H CA -0.776 55.297 56.048 0.042 0.000 1.231 52 H CB 1.695 31.493 29.762 0.059 0.000 1.389 52 H HN 0.679 nan 8.280 nan 0.000 0.469 53 L N 7.215 128.561 121.223 0.206 0.000 2.385 53 L HA 0.245 4.632 4.340 0.077 0.000 0.285 53 L C -0.016 176.833 176.870 -0.035 0.000 1.125 53 L CA -0.230 54.642 54.840 0.053 0.000 0.890 53 L CB -0.287 41.803 42.059 0.051 0.000 1.251 53 L HN 0.703 nan 8.230 nan 0.000 0.445 54 R N 2.272 122.607 120.500 -0.274 0.000 2.582 54 R HA 0.001 4.388 4.340 0.077 0.000 0.271 54 R C 0.993 177.200 176.300 -0.155 0.000 1.078 54 R CA -0.236 55.662 56.100 -0.336 0.000 1.127 54 R CB 0.914 30.902 30.300 -0.519 0.000 1.038 54 R HN 0.577 nan 8.270 nan 0.000 0.500 55 E N 1.223 121.363 120.200 -0.099 0.000 2.153 55 E HA -0.218 4.178 4.350 0.077 0.000 0.194 55 E C 0.610 177.164 176.600 -0.076 0.000 0.988 55 E CA 1.742 58.105 56.400 -0.062 0.000 0.811 55 E CB 0.175 29.854 29.700 -0.036 0.000 0.746 55 E HN 0.626 nan 8.360 nan 0.000 0.466 56 D N -0.456 119.881 120.400 -0.104 0.000 2.340 56 D HA -0.103 4.583 4.640 0.077 0.000 0.220 56 D C 0.004 176.232 176.300 -0.120 0.000 1.039 56 D CA 0.025 53.965 54.000 -0.099 0.000 0.866 56 D CB 0.086 40.830 40.800 -0.094 0.000 0.913 56 D HN -0.019 nan 8.370 nan 0.000 0.523 57 R N -1.271 119.137 120.500 -0.154 0.000 3.422 57 R HA -0.201 4.185 4.340 0.077 0.000 0.267 57 R C 1.499 177.692 176.300 -0.177 0.000 1.074 57 R CA 0.969 56.980 56.100 -0.148 0.000 0.718 57 R CB -3.211 27.037 30.300 -0.085 0.000 1.157 57 R HN 0.546 nan 8.270 nan 0.000 0.440 58 R N 0.727 121.053 120.500 -0.289 0.000 2.075 58 R HA -0.142 4.244 4.340 0.077 0.000 0.232 58 R C 1.859 178.040 176.300 -0.200 0.000 1.126 58 R CA 2.312 58.257 56.100 -0.257 0.000 0.963 58 R CB -0.731 29.390 30.300 -0.299 0.000 0.858 58 R HN 0.856 nan 8.270 nan 0.000 0.435 59 H N -1.933 117.100 119.070 -0.061 0.000 2.302 59 H HA 0.407 4.994 4.556 0.051 0.000 0.252 59 H C 0.720 176.016 175.328 -0.054 0.000 1.017 59 H CA -0.353 55.669 56.048 -0.043 0.000 1.404 59 H CB -0.262 29.481 29.762 -0.032 0.000 1.394 59 H HN 0.179 nan 8.280 nan 0.000 0.560 60 I N 3.950 124.707 120.570 0.312 0.000 2.575 60 I HA 0.210 4.426 4.170 0.077 0.000 0.285 60 I C 0.566 176.701 176.117 0.030 0.000 1.085 60 I CA -0.485 60.892 61.300 0.129 0.000 1.403 60 I CB 1.145 39.228 38.000 0.139 0.000 1.409 60 I HN 0.345 nan 8.210 nan 0.000 0.557 61 V N 2.517 122.433 119.914 0.003 0.000 3.166 61 V HA 0.529 4.695 4.120 0.077 0.000 0.317 61 V C 0.547 176.632 176.094 -0.015 0.000 1.136 61 V CA -0.646 61.644 62.300 -0.018 0.000 1.035 61 V CB 1.514 33.321 31.823 -0.026 0.000 1.110 61 V HN 0.631 nan 8.190 nan 0.000 0.450 62 D N 1.293 121.681 120.400 -0.019 0.000 2.144 62 D HA -0.040 4.646 4.640 0.077 0.000 0.199 62 D C 2.087 178.377 176.300 -0.016 0.000 0.984 62 D CA 2.170 56.160 54.000 -0.015 0.000 0.834 62 D CB -0.222 40.568 40.800 -0.017 0.000 0.955 62 D HN 0.836 nan 8.370 nan 0.000 0.465 63 A N 0.967 123.774 122.820 -0.022 0.000 1.902 63 A HA -0.217 4.149 4.320 0.077 0.000 0.217 63 A C 1.728 179.297 177.584 -0.026 0.000 1.181 63 A CA 1.696 53.718 52.037 -0.025 0.000 0.623 63 A CB -0.456 18.525 19.000 -0.033 0.000 0.818 63 A HN 0.063 nan 8.150 nan 0.000 0.443 64 D N -0.139 120.246 120.400 -0.026 0.000 2.092 64 D HA -0.127 4.560 4.640 0.077 0.000 0.193 64 D C 2.095 178.387 176.300 -0.013 0.000 0.994 64 D CA 1.722 55.707 54.000 -0.026 0.000 0.828 64 D CB -0.548 40.239 40.800 -0.021 0.000 0.963 64 D HN 0.249 nan 8.370 nan 0.000 0.450 65 V N 0.963 120.874 119.914 -0.005 0.000 2.358 65 V HA -0.222 3.945 4.120 0.077 0.000 0.246 65 V C 2.881 178.975 176.094 -0.001 0.000 1.047 65 V CA 2.340 64.641 62.300 0.003 0.000 1.035 65 V CB -0.851 30.977 31.823 0.008 0.000 0.658 65 V HN 0.232 nan 8.190 nan 0.000 0.452 66 R N 0.943 121.439 120.500 -0.007 0.000 2.075 66 R HA -0.196 4.191 4.340 0.077 0.000 0.232 66 R C 2.377 178.673 176.300 -0.008 0.000 1.126 66 R CA 2.274 58.368 56.100 -0.009 0.000 0.963 66 R CB -1.957 28.336 30.300 -0.012 0.000 0.858 66 R HN 0.760 nan 8.270 nan 0.000 0.435 67 T N -1.254 113.293 114.554 -0.011 0.000 2.896 67 T HA -0.026 4.371 4.350 0.077 0.000 0.263 67 T C 2.010 176.707 174.700 -0.005 0.000 1.050 67 T CA 1.164 63.257 62.100 -0.012 0.000 1.140 67 T CB -0.184 68.671 68.868 -0.021 0.000 0.877 67 T HN 0.203 nan 8.240 nan 0.000 0.457 68 L N 1.280 122.502 121.223 -0.002 0.000 2.141 68 L HA 0.234 4.621 4.340 0.077 0.000 0.209 68 L C 2.651 179.534 176.870 0.022 0.000 1.094 68 L CA 1.478 56.323 54.840 0.009 0.000 0.763 68 L CB -0.837 41.228 42.059 0.010 0.000 0.908 68 L HN 0.138 nan 8.230 nan 0.000 0.437 69 R N 0.880 121.390 120.500 0.018 0.000 2.080 69 R HA -0.091 4.296 4.340 0.077 0.000 0.236 69 R C -0.606 175.712 176.300 0.030 0.000 1.137 69 R CA 2.199 58.313 56.100 0.023 0.000 0.943 69 R CB -2.024 28.277 30.300 0.002 0.000 0.846 69 R HN 0.356 nan 8.270 nan 0.000 0.431 70 P HA -0.097 nan 4.420 nan 0.000 0.222 70 P C 0.265 177.584 177.300 0.031 0.000 1.147 70 P CA 1.319 64.432 63.100 0.021 0.000 0.790 70 P CB -0.010 31.696 31.700 0.010 0.000 0.780 71 R N -0.736 119.782 120.500 0.031 0.000 2.300 71 R HA 0.163 4.550 4.340 0.077 0.000 0.199 71 R C 0.491 176.816 176.300 0.043 0.000 0.920 71 R CA -0.162 55.957 56.100 0.032 0.000 1.046 71 R CB 0.003 30.317 30.300 0.023 0.000 0.984 71 R HN 0.015 nan 8.270 nan 0.000 0.493 72 V N 2.253 122.203 119.914 0.060 0.000 2.493 72 V HA -0.071 4.095 4.120 0.077 0.000 0.292 72 V C 0.944 177.074 176.094 0.059 0.000 1.016 72 V CA 0.927 63.269 62.300 0.070 0.000 1.097 72 V CB 1.121 33.012 31.823 0.113 0.000 0.947 72 V HN 0.208 nan 8.190 nan 0.000 0.479 73 K N 2.286 122.705 120.400 0.031 0.000 2.356 73 K HA 0.038 4.404 4.320 0.077 0.000 0.195 73 K C 1.529 178.115 176.600 -0.024 0.000 1.037 73 K CA 0.861 57.156 56.287 0.013 0.000 1.014 73 K CB 0.299 32.808 32.500 0.016 0.000 0.815 73 K HN 0.944 nan 8.250 nan 0.000 0.507 74 T N -1.092 113.434 114.554 -0.047 0.000 2.947 74 T HA 0.243 4.640 4.350 0.077 0.000 0.180 74 T C 0.001 174.542 174.700 -0.264 0.000 0.750 74 T CA -0.648 61.389 62.100 -0.106 0.000 1.687 74 T CB 0.021 68.853 68.868 -0.060 0.000 2.488 74 T HN 0.084 nan 8.240 nan 0.000 0.417 75 R N -0.069 120.295 120.500 -0.227 0.000 2.643 75 R HA 0.630 5.016 4.340 0.077 0.000 0.269 75 R C -1.262 175.046 176.300 0.014 0.000 1.037 75 R CA -0.962 54.926 56.100 -0.353 0.000 0.894 75 R CB 1.700 31.724 30.300 -0.459 0.000 1.238 75 R HN 0.551 nan 8.270 nan 0.000 0.459 76 M N 2.528 122.284 119.600 0.260 0.000 2.209 76 M HA 0.284 4.811 4.480 0.077 0.000 0.355 76 M C -1.116 175.262 176.300 0.130 0.000 1.171 76 M CA -0.452 54.950 55.300 0.170 0.000 1.069 76 M CB 1.211 33.907 32.600 0.160 0.000 1.622 76 M HN 0.747 nan 8.290 nan 0.000 0.459 77 N N 5.590 124.333 118.700 0.070 0.000 2.511 77 N HA 0.329 5.115 4.740 0.077 0.000 0.249 77 N C -1.917 173.608 175.510 0.026 0.000 0.971 77 N CA -0.408 52.668 53.050 0.044 0.000 0.938 77 N CB 0.985 39.487 38.487 0.026 0.000 1.131 77 N HN 0.821 nan 8.380 nan 0.000 0.505 78 L N 2.813 124.049 121.223 0.022 0.000 2.260 78 L HA 0.366 4.752 4.340 0.077 0.000 0.289 78 L C -0.192 176.673 176.870 -0.009 0.000 1.057 78 L CA -0.497 54.354 54.840 0.018 0.000 0.811 78 L CB 0.556 42.627 42.059 0.020 0.000 1.184 78 L HN 0.543 nan 8.230 nan 0.000 0.429 79 E N 4.656 124.839 120.200 -0.029 0.000 2.229 79 E HA 0.332 4.728 4.350 0.077 0.000 0.283 79 E C -0.653 175.928 176.600 -0.032 0.000 1.030 79 E CA -0.413 55.901 56.400 -0.144 0.000 0.836 79 E CB 1.334 30.809 29.700 -0.375 0.000 1.068 79 E HN 0.645 nan 8.360 nan 0.000 0.401 80 C N 0.287 119.559 119.300 -0.047 0.000 3.318 80 C HA 0.866 5.372 4.460 0.077 0.000 0.322 80 C C -0.115 174.887 174.990 0.020 0.000 1.398 80 C CA -0.912 58.140 59.018 0.058 0.000 1.339 80 C CB 0.577 28.348 27.740 0.051 0.000 1.668 80 C HN 0.805 nan 8.230 nan 0.000 0.462 81 A N 0.628 123.481 122.820 0.056 0.000 2.279 81 A HA 0.667 5.034 4.320 0.077 0.000 0.303 81 A C -0.022 177.560 177.584 -0.004 0.000 1.108 81 A CA -0.429 51.623 52.037 0.024 0.000 0.830 81 A CB 0.356 19.377 19.000 0.036 0.000 1.106 81 A HN 1.627 nan 8.150 nan 0.000 0.493 82 V N 2.645 122.543 119.914 -0.026 0.000 2.055 82 V HA 0.309 4.476 4.120 0.077 0.000 0.248 82 V C 0.326 176.399 176.094 -0.035 0.000 1.476 82 V CA 0.682 62.960 62.300 -0.036 0.000 1.417 82 V CB -1.423 30.367 31.823 -0.055 0.000 1.465 82 V HN 0.985 nan 8.190 nan 0.000 0.502 83 T N 0.891 115.433 114.554 -0.020 0.000 2.900 83 T HA 0.487 4.883 4.350 0.077 0.000 0.303 83 T C -2.256 172.436 174.700 -0.012 0.000 1.142 83 T CA -1.829 60.261 62.100 -0.016 0.000 1.007 83 T CB 2.492 71.352 68.868 -0.013 0.000 1.156 83 T HN 0.075 nan 8.240 nan 0.000 0.490 84 P HA -0.177 nan 4.420 nan 0.000 0.215 84 P C 1.500 178.794 177.300 -0.009 0.000 1.163 84 P CA 1.347 64.441 63.100 -0.010 0.000 0.894 84 P CB 0.165 31.860 31.700 -0.008 0.000 0.791 85 E N -0.979 119.216 120.200 -0.009 0.000 2.086 85 E HA -0.239 4.157 4.350 0.077 0.000 0.200 85 E C 1.702 178.298 176.600 -0.007 0.000 1.012 85 E CA 1.774 58.169 56.400 -0.009 0.000 0.812 85 E CB -0.276 29.418 29.700 -0.010 0.000 0.743 85 E HN 0.019 nan 8.360 nan 0.000 0.453 86 M N 0.026 119.623 119.600 -0.005 0.000 2.236 86 M HA -0.019 4.508 4.480 0.077 0.000 0.266 86 M C 2.413 178.713 176.300 -0.001 0.000 1.070 86 M CA 0.892 56.192 55.300 0.001 0.000 1.137 86 M CB -0.813 31.793 32.600 0.010 0.000 1.378 86 M HN 0.197 nan 8.290 nan 0.000 0.426 87 L N 0.237 121.457 121.223 -0.006 0.000 2.046 87 L HA -0.231 4.155 4.340 0.077 0.000 0.208 87 L C 2.055 178.918 176.870 -0.011 0.000 1.077 87 L CA 1.052 55.886 54.840 -0.010 0.000 0.747 87 L CB -0.776 41.275 42.059 -0.014 0.000 0.896 87 L HN 0.240 nan 8.230 nan 0.000 0.432 88 D N 0.232 120.626 120.400 -0.011 0.000 2.144 88 D HA -0.155 4.531 4.640 0.077 0.000 0.199 88 D C 2.264 178.557 176.300 -0.011 0.000 0.984 88 D CA 1.219 55.212 54.000 -0.011 0.000 0.834 88 D CB -0.088 40.706 40.800 -0.011 0.000 0.955 88 D HN 0.305 nan 8.370 nan 0.000 0.465 89 I N 1.085 121.649 120.570 -0.009 0.000 2.179 89 I HA -0.259 3.957 4.170 0.077 0.000 0.242 89 I C 2.452 178.564 176.117 -0.009 0.000 1.088 89 I CA 1.034 62.329 61.300 -0.008 0.000 1.357 89 I CB -0.216 37.781 38.000 -0.005 0.000 1.051 89 I HN -0.067 nan 8.210 nan 0.000 0.409 90 A N -0.113 122.703 122.820 -0.007 0.000 1.940 90 A HA -0.262 4.104 4.320 0.077 0.000 0.219 90 A C 2.412 179.985 177.584 -0.017 0.000 1.176 90 A CA 2.010 54.041 52.037 -0.009 0.000 0.631 90 A CB -1.270 17.727 19.000 -0.006 0.000 0.814 90 A HN 0.571 nan 8.150 nan 0.000 0.446 91 C N -1.316 117.974 119.300 -0.018 0.000 2.435 91 C HA -0.017 4.490 4.460 0.077 0.000 0.279 91 C C 2.632 177.608 174.990 -0.024 0.000 1.321 91 C CA 1.197 60.202 59.018 -0.021 0.000 1.752 91 C CB -1.034 26.695 27.740 -0.019 0.000 1.959 91 C HN 0.776 nan 8.230 nan 0.000 0.500 92 E N 1.204 121.392 120.200 -0.020 0.000 2.051 92 E HA -0.132 4.265 4.350 0.077 0.000 0.192 92 E C 1.932 178.516 176.600 -0.026 0.000 0.991 92 E CA 1.272 57.660 56.400 -0.021 0.000 0.799 92 E CB -0.149 29.541 29.700 -0.017 0.000 0.748 92 E HN 0.412 nan 8.360 nan 0.000 0.449 93 I N 0.602 121.156 120.570 -0.026 0.000 2.394 93 I HA -0.119 4.098 4.170 0.077 0.000 0.251 93 I C 0.388 176.472 176.117 -0.055 0.000 1.136 93 I CA 0.734 62.014 61.300 -0.032 0.000 1.425 93 I CB -0.880 37.107 38.000 -0.022 0.000 1.079 93 I HN 0.211 nan 8.210 nan 0.000 0.425 94 R N -0.323 120.142 120.500 -0.059 0.000 3.333 94 R HA -0.138 4.249 4.340 0.077 0.000 0.256 94 R C -2.209 174.004 176.300 -0.145 0.000 1.010 94 R CA 0.113 56.160 56.100 -0.088 0.000 0.680 94 R CB -2.498 27.745 30.300 -0.094 0.000 1.102 94 R HN 0.351 nan 8.270 nan 0.000 0.440 95 P HA -0.002 nan 4.420 nan 0.000 0.270 95 P C 0.755 177.978 177.300 -0.128 0.000 1.223 95 P CA 0.054 63.091 63.100 -0.105 0.000 0.785 95 P CB 0.425 32.119 31.700 -0.010 0.000 0.923 96 H N -0.903 118.170 119.070 0.004 0.000 2.321 96 H HA -0.016 4.586 4.556 0.076 0.000 0.300 96 H C 0.546 175.876 175.328 0.003 0.000 1.087 96 H CA 1.567 57.617 56.048 0.004 0.000 1.319 96 H CB -0.020 29.746 29.762 0.006 0.000 1.379 96 H HN 0.470 nan 8.280 nan 0.000 0.501 97 D N -0.526 119.953 120.400 0.131 0.000 2.433 97 D HA 0.597 5.283 4.640 0.077 0.000 0.236 97 D C -0.609 175.714 176.300 0.038 0.000 1.026 97 D CA -0.500 53.541 54.000 0.068 0.000 0.884 97 D CB 2.438 43.274 40.800 0.059 0.000 1.384 97 D HN 0.257 nan 8.370 nan 0.000 0.477 98 A N 0.353 123.185 122.820 0.021 0.000 2.414 98 A HA 0.549 4.915 4.320 0.077 0.000 0.306 98 A C -1.158 176.427 177.584 0.001 0.000 1.054 98 A CA -0.644 51.397 52.037 0.006 0.000 0.724 98 A CB 1.750 20.750 19.000 -0.000 0.000 1.267 98 A HN 0.622 nan 8.150 nan 0.000 0.418 99 C N 4.056 123.345 119.300 -0.018 0.000 2.316 99 C HA 0.631 5.137 4.460 0.077 0.000 0.324 99 C C -0.431 174.532 174.990 -0.045 0.000 1.226 99 C CA -0.667 58.338 59.018 -0.021 0.000 1.450 99 C CB -1.346 26.372 27.740 -0.037 0.000 2.123 99 C HN 0.761 nan 8.230 nan 0.000 0.454 100 L N 7.003 128.221 121.223 -0.008 0.000 2.360 100 L HA 0.549 4.935 4.340 0.077 0.000 0.276 100 L C 0.291 177.167 176.870 0.010 0.000 1.121 100 L CA 0.091 54.924 54.840 -0.011 0.000 0.845 100 L CB 0.691 42.752 42.059 0.003 0.000 1.143 100 L HN 0.628 nan 8.230 nan 0.000 0.452 101 V N 1.863 121.753 119.914 -0.040 0.000 3.007 101 V HA 0.709 4.875 4.120 0.077 0.000 0.311 101 V C -2.664 173.435 176.094 0.007 0.000 1.120 101 V CA -2.222 60.060 62.300 -0.031 0.000 0.980 101 V CB 1.952 33.596 31.823 -0.299 0.000 1.033 101 V HN 0.521 nan 8.190 nan 0.000 0.429 102 P HA 0.511 nan 4.420 nan 0.000 0.285 102 P C -0.414 176.923 177.300 0.063 0.000 1.259 102 P CA -0.025 63.105 63.100 0.051 0.000 0.794 102 P CB 1.964 33.714 31.700 0.085 0.000 0.940 103 E N 1.050 121.280 120.200 0.050 0.000 2.421 103 E HA 0.097 4.493 4.350 0.077 0.000 0.209 103 E C 0.090 176.712 176.600 0.037 0.000 0.871 103 E CA 0.127 56.564 56.400 0.062 0.000 1.064 103 E CB 0.448 30.185 29.700 0.062 0.000 1.075 103 E HN 0.443 nan 8.360 nan 0.000 0.513 104 K N 0.106 120.518 120.400 0.020 0.000 2.118 104 K HA 0.419 4.786 4.320 0.077 0.000 0.254 104 K C 1.068 177.689 176.600 0.034 0.000 0.961 104 K CA 0.008 56.307 56.287 0.021 0.000 0.876 104 K CB 1.227 33.732 32.500 0.008 0.000 1.077 104 K HN -0.071 nan 8.250 nan 0.000 0.440 105 R N 0.707 121.232 120.500 0.041 0.000 2.127 105 R HA -0.139 4.248 4.340 0.077 0.000 0.238 105 R C 1.952 178.292 176.300 0.067 0.000 1.134 105 R CA 2.528 58.660 56.100 0.053 0.000 0.975 105 R CB -1.640 28.688 30.300 0.047 0.000 0.865 105 R HN 0.772 nan 8.270 nan 0.000 0.447 106 S N -0.078 115.663 115.700 0.069 0.000 2.603 106 S HA -0.014 4.502 4.470 0.077 0.000 0.229 106 S C 1.124 175.835 174.600 0.184 0.000 0.972 106 S CA 1.058 59.328 58.200 0.117 0.000 0.935 106 S CB 0.100 63.366 63.200 0.110 0.000 0.769 106 S HN 0.793 nan 8.310 nan 0.000 0.536 107 E N 0.230 120.469 120.200 0.063 0.000 2.526 107 E HA 0.272 4.668 4.350 0.077 0.000 0.208 107 E C -0.361 176.274 176.600 0.058 0.000 0.997 107 E CA -0.230 56.130 56.400 -0.067 0.000 0.961 107 E CB 0.492 30.070 29.700 -0.205 0.000 1.030 107 E HN 0.610 nan 8.360 nan 0.000 0.483 108 L N -1.631 119.651 121.223 0.098 0.000 2.323 108 L HA 0.593 4.979 4.340 0.077 0.000 0.265 108 L C 0.218 177.146 176.870 0.097 0.000 1.012 108 L CA -1.056 53.844 54.840 0.100 0.000 0.820 108 L CB 0.902 43.021 42.059 0.100 0.000 1.334 108 L HN -0.173 nan 8.230 nan 0.000 0.427 109 T N -3.092 111.511 114.554 0.082 0.000 2.770 109 T HA 0.326 4.722 4.350 0.077 0.000 0.281 109 T C 1.281 176.013 174.700 0.053 0.000 0.981 109 T CA 0.215 62.350 62.100 0.058 0.000 0.955 109 T CB 0.642 69.531 68.868 0.035 0.000 1.060 109 T HN 0.940 nan 8.240 nan 0.000 0.531 110 T N -2.084 112.491 114.554 0.035 0.000 2.867 110 T HA -0.105 4.291 4.350 0.077 0.000 0.268 110 T C 1.653 176.366 174.700 0.023 0.000 1.057 110 T CA 1.403 63.521 62.100 0.031 0.000 1.136 110 T CB -0.600 68.280 68.868 0.019 0.000 0.874 110 T HN 0.792 nan 8.240 nan 0.000 0.466 111 E N 1.325 121.525 120.200 0.001 0.000 2.208 111 E HA 0.117 4.514 4.350 0.077 0.000 0.193 111 E C 1.705 178.305 176.600 0.001 0.000 0.988 111 E CA 0.740 57.112 56.400 -0.047 0.000 0.828 111 E CB -0.450 29.192 29.700 -0.097 0.000 0.763 111 E HN 0.726 nan 8.360 nan 0.000 0.478 112 G N -0.364 108.498 108.800 0.102 0.000 2.255 112 G HA2 -0.190 3.817 3.960 0.077 0.000 0.196 112 G HA3 -0.190 3.817 3.960 0.077 0.000 0.196 112 G C 0.468 175.515 174.900 0.245 0.000 0.998 112 G CA -0.120 45.114 45.100 0.222 0.000 0.656 112 G HN 0.555 nan 8.290 nan 0.000 0.490 113 G N -0.201 108.684 108.800 0.142 0.000 2.667 113 G HA2 0.535 4.541 3.960 0.077 0.000 0.250 113 G HA3 0.535 4.541 3.960 0.077 0.000 0.250 113 G C 0.184 175.117 174.900 0.055 0.000 1.212 113 G CA 0.008 45.083 45.100 -0.041 0.000 0.874 113 G HN 0.978 nan 8.290 nan 0.000 0.561 114 L N 0.262 121.520 121.223 0.058 0.000 2.410 114 L HA 0.194 4.580 4.340 0.077 0.000 0.273 114 L C 0.259 177.180 176.870 0.085 0.000 1.144 114 L CA -0.411 54.481 54.840 0.086 0.000 0.863 114 L CB 0.998 43.112 42.059 0.091 0.000 1.140 114 L HN 0.438 nan 8.230 nan 0.000 0.463 115 D N 4.003 124.486 120.400 0.138 0.000 2.498 115 D HA 0.036 4.723 4.640 0.077 0.000 0.229 115 D C 0.967 177.397 176.300 0.216 0.000 1.188 115 D CA 0.127 54.231 54.000 0.173 0.000 1.028 115 D CB 0.485 41.417 40.800 0.220 0.000 1.087 115 D HN 0.422 nan 8.370 nan 0.000 0.510 116 V N 3.208 123.210 119.914 0.147 0.000 2.323 116 V HA -0.192 3.974 4.120 0.077 0.000 0.244 116 V C 2.493 178.712 176.094 0.209 0.000 1.041 116 V CA 0.899 63.303 62.300 0.173 0.000 1.025 116 V CB -0.195 31.710 31.823 0.137 0.000 0.656 116 V HN 0.433 nan 8.190 nan 0.000 0.451 117 V N 1.151 121.146 119.914 0.135 0.000 2.324 117 V HA -0.261 3.905 4.120 0.077 0.000 0.250 117 V C 2.524 178.658 176.094 0.068 0.000 1.060 117 V CA 2.358 64.706 62.300 0.081 0.000 1.042 117 V CB -1.371 30.460 31.823 0.014 0.000 0.650 117 V HN 0.630 nan 8.190 nan 0.000 0.450 118 G N -2.040 106.782 108.800 0.037 0.000 2.572 118 G HA2 -0.110 3.897 3.960 0.077 0.000 0.216 118 G HA3 -0.110 3.897 3.960 0.077 0.000 0.216 118 G C 0.969 175.701 174.900 -0.281 0.000 1.133 118 G CA 0.261 45.293 45.100 -0.113 0.000 0.791 118 G HN 0.645 nan 8.290 nan 0.000 0.538 119 H N -1.024 118.106 119.070 0.099 0.000 2.562 119 H HA 0.196 4.800 4.556 0.079 0.000 0.249 119 H C 0.826 176.212 175.328 0.098 0.000 1.195 119 H CA -0.927 55.170 56.048 0.080 0.000 0.938 119 H CB 0.140 29.931 29.762 0.048 0.000 1.891 119 H HN 0.250 nan 8.280 nan 0.000 0.595 120 F N 2.410 122.395 119.950 0.058 0.000 2.065 120 F HA -0.245 4.329 4.527 0.077 0.000 0.298 120 F C 1.749 177.571 175.800 0.036 0.000 1.112 120 F CA 1.794 59.818 58.000 0.039 0.000 1.212 120 F CB 0.194 39.200 39.000 0.010 0.000 0.975 120 F HN 0.092 nan 8.300 nan 0.000 0.476 121 D N 0.370 120.774 120.400 0.007 0.000 2.097 121 D HA -0.177 4.509 4.640 0.077 0.000 0.195 121 D C 2.402 178.633 176.300 -0.114 0.000 0.989 121 D CA 1.570 55.514 54.000 -0.095 0.000 0.827 121 D CB -0.813 40.010 40.800 0.038 0.000 0.966 121 D HN 0.396 nan 8.370 nan 0.000 0.456 122 A N 0.723 123.528 122.820 -0.024 0.000 1.883 122 A HA -0.164 4.203 4.320 0.077 0.000 0.217 122 A C 2.586 180.131 177.584 -0.065 0.000 1.186 122 A CA 1.517 53.544 52.037 -0.016 0.000 0.624 122 A CB -0.806 18.223 19.000 0.049 0.000 0.822 122 A HN 0.159 nan 8.150 nan 0.000 0.444 123 V N -0.151 119.713 119.914 -0.083 0.000 2.307 123 V HA -0.227 3.939 4.120 0.077 0.000 0.245 123 V C 2.627 178.612 176.094 -0.181 0.000 1.045 123 V CA 2.190 64.429 62.300 -0.102 0.000 1.024 123 V CB -0.821 30.970 31.823 -0.053 0.000 0.651 123 V HN 0.684 nan 8.190 nan 0.000 0.449 124 R N 0.412 120.700 120.500 -0.353 0.000 2.096 124 R HA -0.225 4.162 4.340 0.077 0.000 0.240 124 R C 2.275 178.458 176.300 -0.195 0.000 1.139 124 R CA 1.948 57.834 56.100 -0.358 0.000 0.952 124 R CB -0.522 29.424 30.300 -0.590 0.000 0.854 124 R HN 0.483 nan 8.270 nan 0.000 0.436 125 A N 0.626 123.350 122.820 -0.160 0.000 1.883 125 A HA -0.131 4.236 4.320 0.077 0.000 0.217 125 A C 2.411 179.952 177.584 -0.071 0.000 1.186 125 A CA 1.815 53.796 52.037 -0.094 0.000 0.624 125 A CB -0.989 17.970 19.000 -0.070 0.000 0.822 125 A HN 0.571 nan 8.150 nan 0.000 0.444 126 A N -0.970 121.809 122.820 -0.069 0.000 1.908 126 A HA -0.211 4.156 4.320 0.077 0.000 0.218 126 A C 2.308 179.864 177.584 -0.047 0.000 1.181 126 A CA 1.822 53.829 52.037 -0.049 0.000 0.627 126 A CB -1.335 17.639 19.000 -0.044 0.000 0.818 126 A HN 0.631 nan 8.150 nan 0.000 0.445 127 C N -0.862 118.402 119.300 -0.060 0.000 2.440 127 C HA -0.032 4.475 4.460 0.077 0.000 0.278 127 C C 2.715 177.679 174.990 -0.043 0.000 1.295 127 C CA 1.192 60.181 59.018 -0.048 0.000 1.738 127 C CB -0.727 26.977 27.740 -0.059 0.000 1.987 127 C HN 0.544 nan 8.230 nan 0.000 0.492 128 K N 1.039 121.408 120.400 -0.052 0.000 2.025 128 K HA -0.155 4.211 4.320 0.077 0.000 0.207 128 K C 2.177 178.758 176.600 -0.032 0.000 1.049 128 K CA 1.420 57.682 56.287 -0.042 0.000 0.933 128 K CB -0.742 31.730 32.500 -0.048 0.000 0.714 128 K HN 0.616 nan 8.250 nan 0.000 0.438 129 Q N 0.209 119.990 119.800 -0.033 0.000 2.050 129 Q HA -0.121 4.265 4.340 0.077 0.000 0.202 129 Q C 2.258 178.245 176.000 -0.022 0.000 0.980 129 Q CA 1.458 57.245 55.803 -0.026 0.000 0.840 129 Q CB -0.029 28.694 28.738 -0.026 0.000 0.898 129 Q HN 0.269 nan 8.270 nan 0.000 0.424 130 L N -0.072 121.138 121.223 -0.023 0.000 2.109 130 L HA -0.089 4.298 4.340 0.077 0.000 0.207 130 L C 2.540 179.400 176.870 -0.016 0.000 1.086 130 L CA 0.808 55.637 54.840 -0.019 0.000 0.760 130 L CB -0.492 41.557 42.059 -0.017 0.000 0.910 130 L HN 0.267 nan 8.230 nan 0.000 0.437 131 A N -0.266 122.544 122.820 -0.016 0.000 1.969 131 A HA -0.204 4.162 4.320 0.077 0.000 0.218 131 A C 1.812 179.388 177.584 -0.012 0.000 1.169 131 A CA 1.767 53.797 52.037 -0.012 0.000 0.635 131 A CB -0.407 18.586 19.000 -0.012 0.000 0.810 131 A HN 0.316 nan 8.150 nan 0.000 0.445 132 D N -0.136 120.255 120.400 -0.015 0.000 2.312 132 D HA 0.085 4.771 4.640 0.077 0.000 0.211 132 D C 1.642 177.933 176.300 -0.015 0.000 0.964 132 D CA 1.129 55.121 54.000 -0.014 0.000 0.877 132 D CB -0.110 40.681 40.800 -0.015 0.000 0.924 132 D HN 0.434 nan 8.370 nan 0.000 0.515 133 A N -0.517 122.292 122.820 -0.017 0.000 2.307 133 A HA 0.482 4.848 4.320 0.077 0.000 0.218 133 A C 1.694 179.265 177.584 -0.023 0.000 1.228 133 A CA 0.695 52.719 52.037 -0.021 0.000 0.857 133 A CB -0.164 18.822 19.000 -0.023 0.000 0.897 133 A HN 0.178 nan 8.150 nan 0.000 0.495 134 G N -1.265 107.525 108.800 -0.017 0.000 2.143 134 G HA2 -0.209 3.798 3.960 0.077 0.000 0.249 134 G HA3 -0.209 3.798 3.960 0.077 0.000 0.249 134 G C 0.164 175.056 174.900 -0.013 0.000 0.981 134 G CA 0.220 45.312 45.100 -0.014 0.000 0.665 134 G HN 0.813 nan 8.290 nan 0.000 0.528 135 V N 0.885 120.790 119.914 -0.014 0.000 2.546 135 V HA 0.596 4.763 4.120 0.077 0.000 0.284 135 V C 0.836 176.933 176.094 0.006 0.000 1.050 135 V CA -0.136 62.160 62.300 -0.007 0.000 0.981 135 V CB 1.475 33.290 31.823 -0.013 0.000 0.990 135 V HN 0.687 nan 8.190 nan 0.000 0.474 136 R N 3.902 124.414 120.500 0.021 0.000 2.229 136 R HA 0.623 5.010 4.340 0.077 0.000 0.328 136 R C -1.399 174.914 176.300 0.021 0.000 1.009 136 R CA -0.345 55.769 56.100 0.023 0.000 0.864 136 R CB 1.213 31.533 30.300 0.033 0.000 1.085 136 R HN 0.395 nan 8.270 nan 0.000 0.453 137 V N 3.560 123.484 119.914 0.015 0.000 2.394 137 V HA 0.392 4.558 4.120 0.077 0.000 0.282 137 V C -0.047 176.059 176.094 0.021 0.000 1.031 137 V CA -0.538 61.770 62.300 0.013 0.000 0.881 137 V CB 1.366 33.191 31.823 0.003 0.000 0.982 137 V HN 0.915 nan 8.190 nan 0.000 0.451 138 S N 5.199 120.913 115.700 0.025 0.000 2.549 138 S HA 0.794 5.310 4.470 0.077 0.000 0.297 138 S C -0.880 173.748 174.600 0.046 0.000 1.115 138 S CA -0.645 57.577 58.200 0.037 0.000 1.059 138 S CB 0.944 64.169 63.200 0.042 0.000 1.046 138 S HN 0.559 nan 8.310 nan 0.000 0.506 139 L N 4.040 125.298 121.223 0.058 0.000 2.333 139 L HA 0.519 4.905 4.340 0.077 0.000 0.280 139 L C -0.753 176.181 176.870 0.108 0.000 1.004 139 L CA -0.719 54.164 54.840 0.072 0.000 0.820 139 L CB 1.452 43.541 42.059 0.051 0.000 1.247 139 L HN 0.702 nan 8.230 nan 0.000 0.416 140 F N 6.323 126.254 119.950 -0.031 0.000 2.438 140 F HA 0.573 5.149 4.527 0.083 0.000 0.360 140 F C 0.046 175.834 175.800 -0.019 0.000 1.118 140 F CA -0.469 57.506 58.000 -0.043 0.000 1.164 140 F CB 0.343 39.291 39.000 -0.087 0.000 1.131 140 F HN 0.335 nan 8.300 nan 0.000 0.527 141 I N 2.016 122.301 120.570 -0.475 0.000 3.095 141 I HA 0.506 4.722 4.170 0.077 0.000 0.310 141 I C -1.124 174.776 176.117 -0.360 0.000 1.196 141 I CA -1.234 59.867 61.300 -0.332 0.000 0.985 141 I CB 1.866 39.792 38.000 -0.123 0.000 1.250 141 I HN 0.227 nan 8.210 nan 0.000 0.446 142 D N 3.190 123.465 120.400 -0.208 0.000 2.360 142 D HA 0.230 4.916 4.640 0.077 0.000 0.242 142 D C -2.148 174.083 176.300 -0.115 0.000 1.184 142 D CA -1.014 52.897 54.000 -0.147 0.000 0.930 142 D CB 0.693 41.433 40.800 -0.101 0.000 1.161 142 D HN 0.422 nan 8.370 nan 0.000 0.447 143 P HA 0.186 nan 4.420 nan 0.000 0.226 143 P C -0.832 176.426 177.300 -0.071 0.000 1.758 143 P CA -0.118 62.930 63.100 -0.086 0.000 0.896 143 P CB 0.059 31.705 31.700 -0.090 0.000 1.784 144 D N 0.294 120.658 120.400 -0.061 0.000 2.192 144 D HA 0.204 4.891 4.640 0.077 0.000 0.246 144 D C 1.594 177.870 176.300 -0.039 0.000 1.042 144 D CA -0.337 53.635 54.000 -0.047 0.000 0.847 144 D CB 1.371 42.147 40.800 -0.039 0.000 1.186 144 D HN 0.055 nan 8.370 nan 0.000 0.461 145 E N 1.706 121.884 120.200 -0.036 0.000 2.118 145 E HA -0.197 4.199 4.350 0.077 0.000 0.195 145 E C 1.855 178.442 176.600 -0.022 0.000 0.992 145 E CA 1.844 58.225 56.400 -0.032 0.000 0.804 145 E CB -0.488 29.193 29.700 -0.032 0.000 0.741 145 E HN 0.549 nan 8.360 nan 0.000 0.458 146 A N 0.142 122.949 122.820 -0.021 0.000 1.933 146 A HA -0.214 4.153 4.320 0.077 0.000 0.218 146 A C 2.298 179.879 177.584 -0.005 0.000 1.175 146 A CA 1.733 53.760 52.037 -0.017 0.000 0.628 146 A CB -0.134 18.854 19.000 -0.020 0.000 0.814 146 A HN 0.458 nan 8.150 nan 0.000 0.444 147 Q N -0.580 119.218 119.800 -0.004 0.000 2.187 147 Q HA 0.056 4.442 4.340 0.077 0.000 0.199 147 Q C 2.085 178.097 176.000 0.021 0.000 0.957 147 Q CA 0.918 56.728 55.803 0.011 0.000 0.857 147 Q CB -0.258 28.477 28.738 -0.005 0.000 0.929 147 Q HN 0.778 nan 8.270 nan 0.000 0.453 148 I N 0.363 120.936 120.570 0.005 0.000 2.315 148 I HA -0.242 3.975 4.170 0.077 0.000 0.248 148 I C 2.479 178.626 176.117 0.050 0.000 1.117 148 I CA 0.946 62.254 61.300 0.013 0.000 1.404 148 I CB -0.165 37.825 38.000 -0.016 0.000 1.071 148 I HN 0.116 nan 8.210 nan 0.000 0.419 149 R N 0.775 121.299 120.500 0.040 0.000 2.066 149 R HA -0.102 4.284 4.340 0.077 0.000 0.232 149 R C 2.483 178.846 176.300 0.106 0.000 1.131 149 R CA 1.497 57.640 56.100 0.071 0.000 0.955 149 R CB -0.465 29.851 30.300 0.027 0.000 0.851 149 R HN 0.344 nan 8.270 nan 0.000 0.432 150 A N 1.391 124.254 122.820 0.072 0.000 1.902 150 A HA -0.121 4.245 4.320 0.077 0.000 0.217 150 A C 2.400 180.108 177.584 0.206 0.000 1.181 150 A CA 1.677 53.779 52.037 0.109 0.000 0.623 150 A CB -0.641 18.416 19.000 0.096 0.000 0.818 150 A HN 0.398 nan 8.150 nan 0.000 0.443 151 A N -0.607 122.303 122.820 0.151 0.000 1.892 151 A HA -0.272 4.094 4.320 0.077 0.000 0.218 151 A C 2.047 179.723 177.584 0.152 0.000 1.188 151 A CA 2.397 54.513 52.037 0.133 0.000 0.631 151 A CB -1.006 18.047 19.000 0.088 0.000 0.822 151 A HN 0.804 nan 8.150 nan 0.000 0.447 152 H N -0.000 119.109 119.070 0.065 0.000 2.352 152 H HA -0.094 4.509 4.556 0.077 0.000 0.299 152 H C 1.840 177.223 175.328 0.090 0.000 1.097 152 H CA 2.055 58.137 56.048 0.056 0.000 1.311 152 H CB -0.258 29.523 29.762 0.032 0.000 1.377 152 H HN 0.633 nan 8.280 nan 0.000 0.504 153 E N -0.793 119.420 120.200 0.022 0.000 2.209 153 E HA -0.156 4.240 4.350 0.077 0.000 0.196 153 E C 2.047 178.765 176.600 0.196 0.000 0.993 153 E CA 1.516 57.962 56.400 0.078 0.000 0.819 153 E CB -0.021 29.777 29.700 0.164 0.000 0.745 153 E HN 0.757 nan 8.360 nan 0.000 0.477 154 T N -3.465 111.180 114.554 0.152 0.000 3.023 154 T HA 0.103 4.499 4.350 0.077 0.000 0.266 154 T C 1.662 176.322 174.700 -0.067 0.000 1.093 154 T CA 0.835 62.910 62.100 -0.041 0.000 1.129 154 T CB 0.375 69.201 68.868 -0.070 0.000 0.899 154 T HN 0.298 nan 8.240 nan 0.000 0.491 155 G N 1.249 110.020 108.800 -0.049 0.000 2.213 155 G HA2 -0.030 3.976 3.960 0.077 0.000 0.226 155 G HA3 -0.030 3.976 3.960 0.077 0.000 0.226 155 G C 0.392 175.284 174.900 -0.013 0.000 0.992 155 G CA -0.126 44.946 45.100 -0.047 0.000 0.632 155 G HN 1.257 nan 8.290 nan 0.000 0.511 156 A N 1.542 124.361 122.820 -0.002 0.000 2.545 156 A HA 0.526 4.893 4.320 0.077 0.000 0.253 156 A C 0.013 177.621 177.584 0.040 0.000 1.074 156 A CA 0.380 52.426 52.037 0.016 0.000 0.760 156 A CB 0.319 19.332 19.000 0.021 0.000 1.005 156 A HN 0.257 nan 8.150 nan 0.000 0.506 157 P HA 0.072 nan 4.420 nan 0.000 0.241 157 P C -0.136 177.190 177.300 0.043 0.000 1.191 157 P CA 0.667 63.794 63.100 0.045 0.000 0.771 157 P CB 0.062 31.782 31.700 0.033 0.000 0.929 158 V N 1.420 121.358 119.914 0.039 0.000 2.925 158 V HA 0.453 4.620 4.120 0.077 0.000 0.311 158 V C 0.135 176.251 176.094 0.037 0.000 1.104 158 V CA -1.072 61.248 62.300 0.034 0.000 0.954 158 V CB 2.618 34.459 31.823 0.030 0.000 1.022 158 V HN -0.054 nan 8.190 nan 0.000 0.427 159 I N -0.289 120.299 120.570 0.031 0.000 2.689 159 I HA 0.797 5.013 4.170 0.077 0.000 0.299 159 I C -0.760 175.376 176.117 0.032 0.000 1.059 159 I CA -0.573 60.743 61.300 0.028 0.000 1.055 159 I CB 2.433 40.439 38.000 0.011 0.000 1.243 159 I HN 0.739 nan 8.210 nan 0.000 0.425 160 E N 5.639 125.872 120.200 0.054 0.000 2.191 160 E HA 0.502 4.898 4.350 0.077 0.000 0.263 160 E C -1.536 175.072 176.600 0.014 0.000 0.881 160 E CA -0.784 55.669 56.400 0.088 0.000 0.757 160 E CB 1.928 31.749 29.700 0.203 0.000 1.147 160 E HN 0.666 nan 8.360 nan 0.000 0.414 161 L N 3.669 124.888 121.223 -0.007 0.000 2.349 161 L HA 0.192 4.579 4.340 0.077 0.000 0.275 161 L C 0.355 177.212 176.870 -0.021 0.000 1.115 161 L CA -0.704 54.093 54.840 -0.071 0.000 0.820 161 L CB 0.584 42.609 42.059 -0.056 0.000 1.135 161 L HN 0.538 nan 8.230 nan 0.000 0.445 162 H N 2.411 121.310 119.070 -0.285 0.000 3.157 162 H HA 0.064 4.667 4.556 0.077 0.000 0.260 162 H C 0.693 176.009 175.328 -0.019 0.000 1.232 162 H CA -0.574 55.343 56.048 -0.218 0.000 1.488 162 H CB 0.475 29.960 29.762 -0.460 0.000 1.548 162 H HN 0.646 nan 8.280 nan 0.000 0.487 163 T N 0.226 115.004 114.554 0.372 0.000 3.194 163 T HA 0.053 4.449 4.350 0.077 0.000 0.251 163 T C 2.193 177.107 174.700 0.357 0.000 1.132 163 T CA 0.210 62.480 62.100 0.282 0.000 1.028 163 T CB 0.068 69.073 68.868 0.228 0.000 0.976 163 T HN 0.544 nan 8.240 nan 0.000 0.535 164 G N 1.886 110.960 108.800 0.456 0.000 2.450 164 G HA2 -0.233 3.773 3.960 0.077 0.000 0.220 164 G HA3 -0.233 3.773 3.960 0.077 0.000 0.220 164 G C 1.666 176.640 174.900 0.124 0.000 1.130 164 G CA 0.438 45.783 45.100 0.408 0.000 0.760 164 G HN 0.506 nan 8.290 nan 0.000 0.557 165 R N -1.149 119.342 120.500 -0.015 0.000 2.093 165 R HA 0.014 4.401 4.340 0.077 0.000 0.224 165 R C 2.204 178.536 176.300 0.053 0.000 1.101 165 R CA 0.853 56.945 56.100 -0.014 0.000 0.979 165 R CB -0.430 29.830 30.300 -0.066 0.000 0.877 165 R HN 0.468 nan 8.270 nan 0.000 0.441 166 Y N 0.574 120.869 120.300 -0.008 0.000 2.081 166 Y HA -0.284 4.311 4.550 0.076 0.000 0.280 166 Y C 2.072 177.966 175.900 -0.010 0.000 1.163 166 Y CA 2.015 60.125 58.100 0.017 0.000 1.135 166 Y CB -0.443 38.049 38.460 0.052 0.000 0.970 166 Y HN 0.138 nan 8.280 nan 0.000 0.498 167 A N -0.045 122.751 122.820 -0.039 0.000 1.978 167 A HA -0.192 4.175 4.320 0.077 0.000 0.220 167 A C 1.603 179.070 177.584 -0.195 0.000 1.170 167 A CA 2.025 53.949 52.037 -0.189 0.000 0.636 167 A CB -0.686 18.311 19.000 -0.005 0.000 0.810 167 A HN 0.612 nan 8.150 nan 0.000 0.448 168 D N -0.163 120.160 120.400 -0.128 0.000 2.339 168 D HA 0.318 5.005 4.640 0.077 0.000 0.217 168 D C 0.793 176.870 176.300 -0.372 0.000 1.050 168 D CA 0.665 54.550 54.000 -0.193 0.000 0.856 168 D CB -0.260 40.481 40.800 -0.098 0.000 0.922 168 D HN 0.440 nan 8.370 nan 0.000 0.518 169 A N 0.722 123.377 122.820 -0.274 0.000 2.565 169 A HA -0.092 4.274 4.320 0.077 0.000 0.237 169 A C 0.851 178.269 177.584 -0.276 0.000 1.053 169 A CA 0.383 52.288 52.037 -0.220 0.000 0.755 169 A CB 0.075 18.981 19.000 -0.157 0.000 0.980 169 A HN 0.295 nan 8.150 nan 0.000 0.506 170 H N 0.820 119.877 119.070 -0.022 0.000 2.553 170 H HA 0.099 4.701 4.556 0.077 0.000 0.265 170 H C -0.363 174.957 175.328 -0.013 0.000 0.964 170 H CA 1.069 57.109 56.048 -0.012 0.000 1.156 170 H CB 0.356 30.116 29.762 -0.003 0.000 1.411 170 H HN 0.966 nan 8.280 nan 0.000 0.558 171 D N -2.398 118.041 120.400 0.064 0.000 2.665 171 D HA 0.374 5.060 4.640 0.077 0.000 0.287 171 D C 0.814 177.117 176.300 0.004 0.000 1.266 171 D CA -0.338 53.681 54.000 0.032 0.000 0.830 171 D CB 0.539 41.365 40.800 0.043 0.000 1.356 171 D HN -0.149 nan 8.370 nan 0.000 0.437 172 A N 0.230 123.050 122.820 0.000 0.000 1.908 172 A HA 0.106 4.472 4.320 0.077 0.000 0.218 172 A C 2.178 179.768 177.584 0.010 0.000 1.181 172 A CA 2.532 54.565 52.037 -0.006 0.000 0.627 172 A CB -1.414 17.582 19.000 -0.006 0.000 0.818 172 A HN 0.744 nan 8.150 nan 0.000 0.445 173 A N -0.538 122.295 122.820 0.020 0.000 1.858 173 A HA -0.186 4.181 4.320 0.077 0.000 0.216 173 A C 2.050 179.660 177.584 0.044 0.000 1.190 173 A CA 1.747 53.803 52.037 0.031 0.000 0.617 173 A CB -0.645 18.371 19.000 0.028 0.000 0.827 173 A HN 0.629 nan 8.150 nan 0.000 0.443 174 E N -0.708 119.517 120.200 0.042 0.000 2.118 174 E HA -0.293 4.103 4.350 0.077 0.000 0.195 174 E C 2.200 178.834 176.600 0.057 0.000 0.992 174 E CA 1.539 57.969 56.400 0.051 0.000 0.804 174 E CB -0.122 29.612 29.700 0.057 0.000 0.741 174 E HN 0.762 nan 8.360 nan 0.000 0.458 175 Q N -0.365 119.454 119.800 0.030 0.000 2.119 175 Q HA -0.182 4.205 4.340 0.077 0.000 0.201 175 Q C 2.280 178.382 176.000 0.170 0.000 0.972 175 Q CA 0.990 56.813 55.803 0.033 0.000 0.847 175 Q CB 0.173 28.860 28.738 -0.086 0.000 0.903 175 Q HN 0.205 nan 8.270 nan 0.000 0.433 176 Q N 0.365 120.243 119.800 0.130 0.000 2.020 176 Q HA -0.148 4.239 4.340 0.077 0.000 0.202 176 Q C 2.044 178.174 176.000 0.218 0.000 0.982 176 Q CA 1.375 57.291 55.803 0.188 0.000 0.838 176 Q CB -0.157 28.648 28.738 0.113 0.000 0.899 176 Q HN 0.348 nan 8.270 nan 0.000 0.423 177 R N 0.304 120.885 120.500 0.136 0.000 2.136 177 R HA -0.189 4.198 4.340 0.077 0.000 0.242 177 R C 2.067 178.436 176.300 0.114 0.000 1.131 177 R CA 1.634 57.795 56.100 0.102 0.000 0.937 177 R CB -0.114 30.227 30.300 0.069 0.000 0.863 177 R HN 0.280 nan 8.270 nan 0.000 0.435 178 E N -0.185 120.108 120.200 0.154 0.000 2.106 178 E HA -0.182 4.214 4.350 0.077 0.000 0.192 178 E C 1.733 178.459 176.600 0.209 0.000 0.984 178 E CA 0.799 57.299 56.400 0.167 0.000 0.806 178 E CB -0.331 29.490 29.700 0.202 0.000 0.750 178 E HN 0.289 nan 8.360 nan 0.000 0.458 179 F N 2.348 122.400 119.950 0.170 0.000 2.134 179 F HA -0.162 4.410 4.527 0.076 0.000 0.299 179 F C 2.025 177.811 175.800 -0.022 0.000 1.097 179 F CA 1.541 59.571 58.000 0.049 0.000 1.264 179 F CB -0.001 39.074 39.000 0.126 0.000 1.001 179 F HN -0.037 nan 8.300 nan 0.000 0.479 180 E N -0.122 120.049 120.200 -0.049 0.000 2.110 180 E HA -0.207 4.190 4.350 0.077 0.000 0.193 180 E C 2.333 178.820 176.600 -0.188 0.000 0.988 180 E CA 1.102 57.405 56.400 -0.162 0.000 0.804 180 E CB -0.135 29.562 29.700 -0.004 0.000 0.745 180 E HN 0.422 nan 8.360 nan 0.000 0.458 181 R N 0.180 120.614 120.500 -0.110 0.000 2.091 181 R HA -0.165 4.222 4.340 0.077 0.000 0.238 181 R C 2.284 178.488 176.300 -0.160 0.000 1.136 181 R CA 1.314 57.351 56.100 -0.104 0.000 0.959 181 R CB -0.323 29.943 30.300 -0.056 0.000 0.856 181 R HN 0.148 nan 8.270 nan 0.000 0.437 182 I N 0.506 120.945 120.570 -0.218 0.000 2.252 182 I HA -0.225 3.992 4.170 0.077 0.000 0.245 182 I C 2.553 178.482 176.117 -0.313 0.000 1.102 182 I CA 1.410 62.558 61.300 -0.255 0.000 1.385 182 I CB -0.438 37.378 38.000 -0.306 0.000 1.064 182 I HN 0.145 nan 8.210 nan 0.000 0.414 183 A N 0.523 123.054 122.820 -0.480 0.000 1.883 183 A HA -0.257 4.109 4.320 0.077 0.000 0.217 183 A C 2.506 179.943 177.584 -0.246 0.000 1.186 183 A CA 2.728 54.505 52.037 -0.435 0.000 0.624 183 A CB -1.450 17.189 19.000 -0.602 0.000 0.822 183 A HN 0.522 nan 8.150 nan 0.000 0.444 184 T N -2.951 111.481 114.554 -0.203 0.000 2.904 184 T HA 0.092 4.488 4.350 0.077 0.000 0.267 184 T C 1.919 176.551 174.700 -0.113 0.000 1.059 184 T CA 1.446 63.467 62.100 -0.132 0.000 1.137 184 T CB -0.863 67.944 68.868 -0.102 0.000 0.879 184 T HN 0.441 nan 8.240 nan 0.000 0.467 185 G N 1.284 110.010 108.800 -0.122 0.000 2.469 185 G HA2 -0.174 3.832 3.960 0.077 0.000 0.219 185 G HA3 -0.174 3.832 3.960 0.077 0.000 0.219 185 G C 1.605 176.447 174.900 -0.097 0.000 1.150 185 G CA 1.098 46.136 45.100 -0.102 0.000 0.763 185 G HN 0.487 nan 8.290 nan 0.000 0.561 186 V N 1.166 121.011 119.914 -0.115 0.000 2.270 186 V HA -0.147 4.020 4.120 0.077 0.000 0.245 186 V C 2.617 178.661 176.094 -0.083 0.000 1.043 186 V CA 2.135 64.376 62.300 -0.097 0.000 1.014 186 V CB -0.488 31.268 31.823 -0.112 0.000 0.645 186 V HN 0.259 nan 8.190 nan 0.000 0.447 187 D N 0.673 121.020 120.400 -0.089 0.000 2.126 187 D HA -0.221 4.466 4.640 0.077 0.000 0.190 187 D C 2.214 178.472 176.300 -0.069 0.000 1.001 187 D CA 1.998 55.954 54.000 -0.074 0.000 0.841 187 D CB -0.495 40.261 40.800 -0.073 0.000 0.949 187 D HN 0.438 nan 8.370 nan 0.000 0.446 188 A N 0.525 123.302 122.820 -0.072 0.000 1.940 188 A HA -0.066 4.301 4.320 0.077 0.000 0.219 188 A C 2.367 179.906 177.584 -0.075 0.000 1.176 188 A CA 2.304 54.299 52.037 -0.070 0.000 0.631 188 A CB -0.995 17.966 19.000 -0.064 0.000 0.814 188 A HN 0.335 nan 8.150 nan 0.000 0.446 189 G N -0.349 108.410 108.800 -0.068 0.000 2.394 189 G HA2 -0.094 3.913 3.960 0.077 0.000 0.215 189 G HA3 -0.094 3.913 3.960 0.077 0.000 0.215 189 G C 1.511 176.370 174.900 -0.067 0.000 1.165 189 G CA 0.916 45.979 45.100 -0.062 0.000 0.784 189 G HN 0.451 nan 8.290 nan 0.000 0.535 190 I N 1.450 121.983 120.570 -0.061 0.000 2.361 190 I HA -0.161 4.055 4.170 0.077 0.000 0.251 190 I C 3.192 179.269 176.117 -0.067 0.000 1.133 190 I CA 0.831 62.098 61.300 -0.054 0.000 1.413 190 I CB -0.030 37.942 38.000 -0.047 0.000 1.073 190 I HN 0.244 nan 8.210 nan 0.000 0.424 191 A N 0.282 123.055 122.820 -0.078 0.000 1.972 191 A HA -0.125 4.241 4.320 0.077 0.000 0.219 191 A C 1.839 179.345 177.584 -0.129 0.000 1.169 191 A CA 1.283 53.269 52.037 -0.086 0.000 0.635 191 A CB -0.378 18.575 19.000 -0.078 0.000 0.810 191 A HN 0.322 nan 8.150 nan 0.000 0.446 192 L N -1.169 119.940 121.223 -0.189 0.000 2.591 192 L HA 0.275 4.661 4.340 0.077 0.000 0.228 192 L C 1.676 178.388 176.870 -0.263 0.000 1.133 192 L CA 0.840 55.458 54.840 -0.371 0.000 0.880 192 L CB -0.885 40.818 42.059 -0.594 0.000 1.033 192 L HN 0.615 nan 8.230 nan 0.000 0.450 193 G N -0.526 108.204 108.800 -0.116 0.000 2.141 193 G HA2 -0.259 3.747 3.960 0.077 0.000 0.242 193 G HA3 -0.259 3.747 3.960 0.077 0.000 0.242 193 G C 0.300 175.198 174.900 -0.003 0.000 0.982 193 G CA 0.041 45.117 45.100 -0.039 0.000 0.662 193 G HN 0.288 nan 8.290 nan 0.000 0.527 194 L N 0.360 121.575 121.223 -0.014 0.000 2.395 194 L HA 0.649 5.036 4.340 0.077 0.000 0.269 194 L C 1.151 178.022 176.870 0.001 0.000 1.133 194 L CA -0.142 54.706 54.840 0.014 0.000 0.812 194 L CB 0.628 42.697 42.059 0.016 0.000 1.125 194 L HN 0.302 nan 8.230 nan 0.000 0.452 195 K N 2.368 122.774 120.400 0.011 0.000 2.298 195 K HA 0.514 4.881 4.320 0.077 0.000 0.280 195 K C -0.618 175.983 176.600 0.002 0.000 1.032 195 K CA -0.329 55.961 56.287 0.004 0.000 0.958 195 K CB 1.437 33.943 32.500 0.010 0.000 0.978 195 K HN 0.422 nan 8.250 nan 0.000 0.472 196 V N 3.407 123.317 119.914 -0.007 0.000 2.487 196 V HA 0.560 4.727 4.120 0.077 0.000 0.298 196 V C -1.189 174.901 176.094 -0.006 0.000 1.028 196 V CA -0.860 61.434 62.300 -0.010 0.000 0.860 196 V CB 1.595 33.401 31.823 -0.028 0.000 0.991 196 V HN 1.016 nan 8.190 nan 0.000 0.427 197 N N 4.123 122.827 118.700 0.008 0.000 2.592 197 N HA 0.977 5.763 4.740 0.077 0.000 0.292 197 N C -0.367 175.159 175.510 0.027 0.000 1.260 197 N CA 0.101 53.162 53.050 0.018 0.000 0.910 197 N CB 2.016 40.525 38.487 0.036 0.000 1.257 197 N HN 1.057 nan 8.380 nan 0.000 0.569 198 A N -2.220 120.625 122.820 0.043 0.000 2.515 198 A HA 0.798 5.165 4.320 0.077 0.000 0.299 198 A C 0.148 177.788 177.584 0.093 0.000 1.179 198 A CA 0.169 52.248 52.037 0.069 0.000 0.656 198 A CB 0.896 19.908 19.000 0.021 0.000 1.306 198 A HN 0.758 nan 8.150 nan 0.000 0.459 199 G N -1.516 107.365 108.800 0.134 0.000 3.758 199 G HA2 0.083 4.089 3.960 0.077 0.000 0.206 199 G HA3 0.083 4.089 3.960 0.077 0.000 0.206 199 G C 0.114 175.107 174.900 0.155 0.000 0.946 199 G CA 0.337 45.503 45.100 0.110 0.000 0.885 199 G HN 1.418 nan 8.290 nan 0.000 0.392 200 H N 1.114 120.270 119.070 0.144 0.000 3.157 200 H HA 0.386 4.990 4.556 0.080 0.000 0.299 200 H C 1.585 177.015 175.328 0.170 0.000 0.961 200 H CA 2.093 58.232 56.048 0.153 0.000 1.428 200 H CB 0.293 30.183 29.762 0.214 0.000 1.459 200 H HN 1.291 nan 8.280 nan 0.000 0.566 201 G N 3.893 112.653 108.800 -0.066 0.000 2.179 201 G HA2 -0.274 3.732 3.960 0.077 0.000 0.260 201 G HA3 -0.274 3.732 3.960 0.077 0.000 0.260 201 G C 0.205 175.091 174.900 -0.023 0.000 0.977 201 G CA 0.195 45.295 45.100 0.000 0.000 0.641 201 G HN 0.637 nan 8.290 nan 0.000 0.533 202 L N 1.336 122.560 121.223 0.001 0.000 2.397 202 L HA 0.625 5.011 4.340 0.077 0.000 0.271 202 L C 1.048 177.880 176.870 -0.063 0.000 1.148 202 L CA -0.298 54.505 54.840 -0.062 0.000 0.825 202 L CB 0.606 42.669 42.059 0.007 0.000 1.117 202 L HN 0.610 nan 8.230 nan 0.000 0.456 203 H N -0.153 118.906 119.070 -0.018 0.000 3.199 203 H HA 0.274 4.875 4.556 0.075 0.000 0.292 203 H C -0.230 175.012 175.328 -0.143 0.000 1.600 203 H CA -0.927 55.076 56.048 -0.075 0.000 1.235 203 H CB 0.155 29.953 29.762 0.060 0.000 1.839 203 H HN 0.306 nan 8.280 nan 0.000 0.623 204 Y N -0.423 119.980 120.300 0.172 0.000 2.583 204 Y HA 0.046 4.640 4.550 0.073 0.000 0.293 204 Y C 1.662 177.591 175.900 0.049 0.000 1.157 204 Y CA 1.398 59.502 58.100 0.008 0.000 1.315 204 Y CB 0.255 38.597 38.460 -0.196 0.000 1.021 204 Y HN 0.824 nan 8.280 nan 0.000 0.536 205 T N -4.298 110.436 114.554 0.301 0.000 3.043 205 T HA 0.101 4.497 4.350 0.077 0.000 0.272 205 T C 0.801 175.620 174.700 0.199 0.000 0.990 205 T CA 0.237 62.450 62.100 0.188 0.000 0.897 205 T CB -0.311 68.609 68.868 0.087 0.000 1.111 205 T HN 0.308 nan 8.240 nan 0.000 0.529 206 N N 0.005 118.830 118.700 0.209 0.000 2.159 206 N HA 0.155 4.941 4.740 0.077 0.000 0.217 206 N C 1.216 176.816 175.510 0.151 0.000 1.223 206 N CA -0.112 52.987 53.050 0.083 0.000 0.896 206 N CB 0.008 38.399 38.487 -0.160 0.000 1.064 206 N HN 0.173 nan 8.380 nan 0.000 0.518 207 V N 0.581 120.541 119.914 0.077 0.000 2.809 207 V HA -0.120 4.046 4.120 0.077 0.000 0.256 207 V C 1.769 177.886 176.094 0.037 0.000 1.080 207 V CA 1.795 64.119 62.300 0.039 0.000 1.102 207 V CB -0.302 31.494 31.823 -0.044 0.000 0.705 207 V HN 0.166 nan 8.190 nan 0.000 0.475 208 Q N 0.635 120.459 119.800 0.041 0.000 2.050 208 Q HA -0.067 4.320 4.340 0.077 0.000 0.202 208 Q C 2.369 178.379 176.000 0.016 0.000 0.980 208 Q CA 2.190 58.004 55.803 0.019 0.000 0.840 208 Q CB -0.721 28.025 28.738 0.013 0.000 0.898 208 Q HN 0.688 nan 8.270 nan 0.000 0.424 209 A N 0.377 123.206 122.820 0.015 0.000 1.972 209 A HA -0.157 4.209 4.320 0.077 0.000 0.219 209 A C 1.880 179.538 177.584 0.123 0.000 1.169 209 A CA 1.198 53.213 52.037 -0.037 0.000 0.635 209 A CB -0.486 18.366 19.000 -0.246 0.000 0.810 209 A HN 0.289 nan 8.150 nan 0.000 0.446 210 I N -0.440 120.178 120.570 0.080 0.000 2.406 210 I HA -0.116 4.100 4.170 0.077 0.000 0.249 210 I C 2.843 178.974 176.117 0.022 0.000 1.122 210 I CA 1.261 62.582 61.300 0.035 0.000 1.431 210 I CB -1.565 36.394 38.000 -0.068 0.000 1.087 210 I HN 0.341 nan 8.210 nan 0.000 0.424 211 A N 0.979 123.807 122.820 0.014 0.000 2.015 211 A HA -0.031 4.336 4.320 0.077 0.000 0.219 211 A C 2.445 180.031 177.584 0.003 0.000 1.163 211 A CA 1.534 53.570 52.037 -0.002 0.000 0.646 211 A CB -0.555 18.438 19.000 -0.011 0.000 0.806 211 A HN 0.386 nan 8.150 nan 0.000 0.448 212 A N -0.596 122.239 122.820 0.024 0.000 2.172 212 A HA 0.246 4.613 4.320 0.077 0.000 0.216 212 A C 0.929 178.535 177.584 0.036 0.000 1.154 212 A CA 0.169 52.222 52.037 0.026 0.000 0.701 212 A CB -0.478 18.544 19.000 0.037 0.000 0.789 212 A HN 0.434 nan 8.150 nan 0.000 0.465 213 L N 1.155 122.403 121.223 0.041 0.000 2.385 213 L HA 0.143 4.529 4.340 0.077 0.000 0.281 213 L C -1.235 175.626 176.870 -0.016 0.000 1.106 213 L CA -1.508 53.337 54.840 0.009 0.000 0.856 213 L CB 0.795 42.837 42.059 -0.029 0.000 1.186 213 L HN 0.148 nan 8.230 nan 0.000 0.453 214 P HA -0.125 nan 4.420 nan 0.000 0.222 214 P C 1.336 178.620 177.300 -0.027 0.000 1.147 214 P CA 0.935 64.021 63.100 -0.023 0.000 0.790 214 P CB 0.275 31.963 31.700 -0.019 0.000 0.780 215 G N -0.297 108.483 108.800 -0.034 0.000 2.572 215 G HA2 -0.031 3.975 3.960 0.077 0.000 0.216 215 G HA3 -0.031 3.975 3.960 0.077 0.000 0.216 215 G C 0.745 175.624 174.900 -0.035 0.000 1.133 215 G CA -0.159 44.919 45.100 -0.037 0.000 0.791 215 G HN 0.253 nan 8.290 nan 0.000 0.538 216 I N 1.671 122.220 120.570 -0.036 0.000 2.436 216 I HA 0.207 4.423 4.170 0.077 0.000 0.289 216 I C 1.634 177.738 176.117 -0.022 0.000 1.083 216 I CA -0.525 60.756 61.300 -0.032 0.000 1.372 216 I CB 1.674 39.653 38.000 -0.035 0.000 1.408 216 I HN 0.113 nan 8.210 nan 0.000 0.516 217 A N 5.765 128.575 122.820 -0.016 0.000 1.855 217 A HA -0.002 4.364 4.320 0.077 0.000 0.213 217 A C 0.895 178.473 177.584 -0.011 0.000 1.195 217 A CA 0.973 53.003 52.037 -0.012 0.000 0.610 217 A CB 0.042 19.038 19.000 -0.007 0.000 0.837 217 A HN 0.738 nan 8.150 nan 0.000 0.444 218 E N -0.812 119.384 120.200 -0.007 0.000 2.308 218 E HA 0.569 4.965 4.350 0.077 0.000 0.275 218 E C -1.817 174.782 176.600 -0.002 0.000 0.890 218 E CA -0.546 55.850 56.400 -0.006 0.000 0.754 218 E CB 1.360 31.060 29.700 -0.001 0.000 1.207 218 E HN 0.288 nan 8.360 nan 0.000 0.426 219 L N 3.853 125.071 121.223 -0.009 0.000 2.287 219 L HA 0.450 4.837 4.340 0.077 0.000 0.287 219 L C -0.364 176.502 176.870 -0.006 0.000 1.022 219 L CA -0.899 53.938 54.840 -0.005 0.000 0.814 219 L CB 1.262 43.310 42.059 -0.019 0.000 1.217 219 L HN 0.416 nan 8.230 nan 0.000 0.420 220 N N 5.596 124.302 118.700 0.010 0.000 2.485 220 N HA 0.495 5.282 4.740 0.077 0.000 0.243 220 N C -0.761 174.751 175.510 0.003 0.000 0.987 220 N CA -0.108 52.944 53.050 0.004 0.000 0.940 220 N CB 1.699 40.191 38.487 0.008 0.000 1.122 220 N HN 0.449 nan 8.380 nan 0.000 0.509 221 I N 0.132 120.696 120.570 -0.011 0.000 2.569 221 I HA 0.434 4.650 4.170 0.077 0.000 0.296 221 I C 1.101 177.226 176.117 0.013 0.000 1.028 221 I CA -0.682 60.612 61.300 -0.011 0.000 1.082 221 I CB 2.272 40.240 38.000 -0.052 0.000 1.264 221 I HN 0.434 nan 8.210 nan 0.000 0.429 222 G N 2.305 111.135 108.800 0.050 0.000 2.446 222 G HA2 -0.027 3.980 3.960 0.077 0.000 0.202 222 G HA3 -0.027 3.980 3.960 0.077 0.000 0.202 222 G C 1.219 176.245 174.900 0.210 0.000 1.842 222 G CA 0.205 45.368 45.100 0.105 0.000 0.703 222 G HN 0.691 nan 8.290 nan 0.000 0.731 223 H N 1.295 120.486 119.070 0.201 0.000 2.387 223 H HA 0.003 4.588 4.556 0.049 0.000 0.299 223 H C 2.666 178.112 175.328 0.197 0.000 1.090 223 H CA 1.646 57.851 56.048 0.262 0.000 1.332 223 H CB -0.060 29.811 29.762 0.182 0.000 1.386 223 H HN 0.273 nan 8.280 nan 0.000 0.516 224 A N 1.194 124.151 122.820 0.228 0.000 1.940 224 A HA -0.127 4.239 4.320 0.077 0.000 0.219 224 A C 2.712 180.468 177.584 0.288 0.000 1.176 224 A CA 1.454 53.638 52.037 0.244 0.000 0.631 224 A CB -0.699 18.438 19.000 0.228 0.000 0.814 224 A HN 0.448 nan 8.150 nan 0.000 0.446 225 I N -0.386 120.305 120.570 0.202 0.000 2.233 225 I HA -0.179 4.038 4.170 0.077 0.000 0.243 225 I C 2.264 178.509 176.117 0.214 0.000 1.093 225 I CA 1.097 62.520 61.300 0.206 0.000 1.380 225 I CB -0.365 37.618 38.000 -0.028 0.000 1.067 225 I HN 0.152 nan 8.210 nan 0.000 0.413 226 V N 1.186 121.236 119.914 0.226 0.000 2.407 226 V HA -0.243 3.923 4.120 0.077 0.000 0.248 226 V C 2.700 178.861 176.094 0.111 0.000 1.055 226 V CA 1.846 64.311 62.300 0.276 0.000 1.049 226 V CB -1.123 30.834 31.823 0.223 0.000 0.662 226 V HN 0.469 nan 8.190 nan 0.000 0.455 227 A N -0.516 122.298 122.820 -0.009 0.000 1.930 227 A HA -0.239 4.128 4.320 0.077 0.000 0.217 227 A C 2.153 179.864 177.584 0.212 0.000 1.175 227 A CA 2.001 54.046 52.037 0.014 0.000 0.627 227 A CB -0.723 18.240 19.000 -0.062 0.000 0.815 227 A HN 0.656 nan 8.150 nan 0.000 0.443 228 H N 0.058 119.192 119.070 0.107 0.000 2.363 228 H HA 0.140 4.741 4.556 0.074 0.000 0.301 228 H C 2.199 177.587 175.328 0.101 0.000 1.074 228 H CA 1.468 57.547 56.048 0.052 0.000 1.354 228 H CB -0.343 29.335 29.762 -0.139 0.000 1.397 228 H HN 0.365 nan 8.280 nan 0.000 0.516 229 A N 0.024 122.921 122.820 0.128 0.000 1.986 229 A HA -0.158 4.209 4.320 0.077 0.000 0.220 229 A C 2.674 180.285 177.584 0.044 0.000 1.171 229 A CA 1.706 53.808 52.037 0.108 0.000 0.640 229 A CB -1.061 18.155 19.000 0.361 0.000 0.811 229 A HN 0.330 nan 8.150 nan 0.000 0.451 230 V N -1.624 118.294 119.914 0.007 0.000 2.392 230 V HA -0.266 3.900 4.120 0.077 0.000 0.249 230 V C 2.199 178.100 176.094 -0.322 0.000 1.059 230 V CA 2.226 64.421 62.300 -0.175 0.000 1.051 230 V CB -0.820 30.832 31.823 -0.284 0.000 0.658 230 V HN 0.620 nan 8.190 nan 0.000 0.455 231 F N -0.660 119.239 119.950 -0.085 0.000 2.446 231 F HA 0.073 4.648 4.527 0.080 0.000 0.292 231 F C 1.920 177.629 175.800 -0.152 0.000 1.096 231 F CA 1.189 59.124 58.000 -0.108 0.000 1.438 231 F CB -0.012 38.922 39.000 -0.110 0.000 1.107 231 F HN 0.115 nan 8.300 nan 0.000 0.546 232 V N -3.009 116.858 119.914 -0.079 0.000 3.645 232 V HA 0.695 4.861 4.120 0.077 0.000 0.275 232 V C 0.683 176.728 176.094 -0.083 0.000 1.356 232 V CA 0.253 62.463 62.300 -0.151 0.000 1.051 232 V CB -0.138 31.447 31.823 -0.397 0.000 0.828 232 V HN 0.360 nan 8.190 nan 0.000 0.441 233 G N -0.751 108.029 108.800 -0.033 0.000 2.719 233 G HA2 -0.257 3.749 3.960 0.077 0.000 0.686 233 G HA3 -0.257 3.749 3.960 0.077 0.000 0.686 233 G C -0.147 174.822 174.900 0.115 0.000 1.201 233 G CA 0.054 45.184 45.100 0.051 0.000 0.768 233 G HN 0.521 nan 8.290 nan 0.000 0.629 234 W N 1.403 122.694 121.300 -0.016 0.000 2.355 234 W HA -0.115 4.591 4.660 0.076 0.000 0.309 234 W C 1.796 178.333 176.519 0.030 0.000 1.206 234 W CA 2.361 59.714 57.345 0.013 0.000 1.284 234 W CB -0.109 29.359 29.460 0.013 0.000 1.145 234 W HN 0.830 nan 8.180 nan 0.000 0.502 235 D N 0.218 120.694 120.400 0.126 0.000 2.123 235 D HA -0.237 4.450 4.640 0.077 0.000 0.196 235 D C 1.828 178.097 176.300 -0.051 0.000 0.992 235 D CA 1.869 55.875 54.000 0.011 0.000 0.833 235 D CB -0.301 40.546 40.800 0.078 0.000 0.954 235 D HN 0.001 nan 8.370 nan 0.000 0.455 236 N N -0.082 118.607 118.700 -0.018 0.000 2.216 236 N HA -0.083 4.703 4.740 0.077 0.000 0.183 236 N C 1.652 177.160 175.510 -0.004 0.000 1.017 236 N CA 1.120 54.161 53.050 -0.016 0.000 0.861 236 N CB -0.371 38.102 38.487 -0.023 0.000 0.986 236 N HN 0.223 nan 8.380 nan 0.000 0.428 237 A N 0.830 123.634 122.820 -0.027 0.000 1.968 237 A HA -0.013 4.353 4.320 0.077 0.000 0.217 237 A C 2.488 180.108 177.584 0.060 0.000 1.169 237 A CA 0.943 53.047 52.037 0.111 0.000 0.638 237 A CB -0.507 18.547 19.000 0.090 0.000 0.812 237 A HN 0.090 nan 8.150 nan 0.000 0.446 238 V N -0.044 119.747 119.914 -0.205 0.000 2.323 238 V HA -0.200 3.966 4.120 0.077 0.000 0.244 238 V C 2.608 178.646 176.094 -0.093 0.000 1.041 238 V CA 2.083 64.234 62.300 -0.248 0.000 1.025 238 V CB -0.787 30.774 31.823 -0.435 0.000 0.656 238 V HN 0.656 nan 8.190 nan 0.000 0.451 239 R N 0.090 120.554 120.500 -0.061 0.000 2.105 239 R HA -0.229 4.158 4.340 0.077 0.000 0.239 239 R C 2.362 178.676 176.300 0.023 0.000 1.135 239 R CA 2.095 58.185 56.100 -0.017 0.000 0.967 239 R CB -0.217 30.078 30.300 -0.007 0.000 0.861 239 R HN 0.675 nan 8.270 nan 0.000 0.442 240 E N -0.149 120.094 120.200 0.073 0.000 2.152 240 E HA -0.208 4.189 4.350 0.077 0.000 0.192 240 E C 1.883 178.581 176.600 0.164 0.000 0.983 240 E CA 1.043 57.521 56.400 0.131 0.000 0.818 240 E CB 0.006 29.816 29.700 0.184 0.000 0.758 240 E HN 0.211 nan 8.360 nan 0.000 0.467 241 M N 1.283 120.979 119.600 0.159 0.000 2.099 241 M HA -0.104 4.422 4.480 0.077 0.000 0.262 241 M C 2.028 178.300 176.300 -0.047 0.000 1.067 241 M CA 1.695 56.979 55.300 -0.026 0.000 1.124 241 M CB -0.244 32.240 32.600 -0.193 0.000 1.353 241 M HN -0.141 nan 8.290 nan 0.000 0.410 242 K N 0.338 120.718 120.400 -0.034 0.000 2.063 242 K HA -0.025 4.341 4.320 0.077 0.000 0.208 242 K C 1.812 178.404 176.600 -0.014 0.000 1.048 242 K CA 2.045 58.314 56.287 -0.031 0.000 0.928 242 K CB -0.853 31.630 32.500 -0.030 0.000 0.713 242 K HN 0.427 nan 8.250 nan 0.000 0.442 243 A N 0.236 123.059 122.820 0.005 0.000 1.969 243 A HA -0.028 4.339 4.320 0.077 0.000 0.218 243 A C 2.238 179.829 177.584 0.011 0.000 1.169 243 A CA 1.436 53.479 52.037 0.011 0.000 0.635 243 A CB -0.533 18.480 19.000 0.022 0.000 0.810 243 A HN 0.345 nan 8.150 nan 0.000 0.445 244 I N -0.928 119.653 120.570 0.018 0.000 2.315 244 I HA -0.266 3.950 4.170 0.077 0.000 0.248 244 I C 2.654 178.767 176.117 -0.007 0.000 1.117 244 I CA 1.248 62.556 61.300 0.014 0.000 1.404 244 I CB -0.258 37.761 38.000 0.030 0.000 1.071 244 I HN 0.342 nan 8.210 nan 0.000 0.419 245 M N -0.306 119.281 119.600 -0.022 0.000 2.099 245 M HA -0.169 4.358 4.480 0.077 0.000 0.262 245 M C 2.395 178.681 176.300 -0.024 0.000 1.067 245 M CA 1.523 56.806 55.300 -0.028 0.000 1.124 245 M CB -0.302 32.275 32.600 -0.040 0.000 1.353 245 M HN 0.051 nan 8.290 nan 0.000 0.410 246 V N 0.351 120.252 119.914 -0.020 0.000 2.343 246 V HA -0.256 3.911 4.120 0.077 0.000 0.247 246 V C 2.603 178.684 176.094 -0.023 0.000 1.051 246 V CA 2.002 64.289 62.300 -0.021 0.000 1.036 246 V CB -1.151 30.664 31.823 -0.013 0.000 0.654 246 V HN 0.520 nan 8.190 nan 0.000 0.451 247 A N -0.013 122.799 122.820 -0.013 0.000 1.877 247 A HA -0.150 4.216 4.320 0.077 0.000 0.216 247 A C 2.418 179.990 177.584 -0.020 0.000 1.186 247 A CA 2.244 54.275 52.037 -0.011 0.000 0.620 247 A CB -0.829 18.172 19.000 0.001 0.000 0.822 247 A HN 0.574 nan 8.150 nan 0.000 0.443 248 A N -0.374 122.436 122.820 -0.018 0.000 1.898 248 A HA -0.096 4.270 4.320 0.077 0.000 0.216 248 A C 2.177 179.741 177.584 -0.034 0.000 1.181 248 A CA 2.102 54.127 52.037 -0.020 0.000 0.620 248 A CB -0.422 18.571 19.000 -0.011 0.000 0.819 248 A HN 0.492 nan 8.150 nan 0.000 0.442 249 R N 0.114 120.589 120.500 -0.041 0.000 2.070 249 R HA -0.070 4.317 4.340 0.077 0.000 0.232 249 R C 1.821 178.058 176.300 -0.104 0.000 1.138 249 R CA 2.324 58.390 56.100 -0.057 0.000 0.936 249 R CB -1.342 28.930 30.300 -0.048 0.000 0.839 249 R HN 0.200 nan 8.270 nan 0.000 0.429 250 V N 1.176 121.016 119.914 -0.122 0.000 2.392 250 V HA -0.219 3.948 4.120 0.077 0.000 0.249 250 V C 2.368 178.282 176.094 -0.300 0.000 1.059 250 V CA 2.072 64.233 62.300 -0.231 0.000 1.051 250 V CB -0.996 30.745 31.823 -0.136 0.000 0.658 250 V HN 0.585 nan 8.190 nan 0.000 0.455 251 A N -0.435 122.304 122.820 -0.136 0.000 2.014 251 A HA 0.090 4.456 4.320 0.077 0.000 0.218 251 A C 2.356 179.899 177.584 -0.069 0.000 1.163 251 A CA 1.501 53.492 52.037 -0.076 0.000 0.652 251 A CB -0.502 18.484 19.000 -0.024 0.000 0.808 251 A HN 0.546 nan 8.150 nan 0.000 0.449 252 A N -0.215 122.559 122.820 -0.077 0.000 1.969 252 A HA 0.061 4.427 4.320 0.077 0.000 0.218 252 A C 2.025 179.574 177.584 -0.059 0.000 1.169 252 A CA 1.227 53.236 52.037 -0.047 0.000 0.635 252 A CB -0.443 18.539 19.000 -0.030 0.000 0.810 252 A HN 0.463 nan 8.150 nan 0.000 0.445 253 L N -1.320 119.816 121.223 -0.144 0.000 2.240 253 L HA 0.026 4.412 4.340 0.077 0.000 0.211 253 L C 1.085 177.957 176.870 0.004 0.000 1.106 253 L CA 0.413 55.178 54.840 -0.126 0.000 0.793 253 L CB -0.394 41.527 42.059 -0.231 0.000 0.927 253 L HN 0.501 nan 8.230 nan 0.000 0.446 254 H N 0.000 119.073 119.070 0.005 0.000 2.539 254 H HA 0.000 4.603 4.556 0.078 0.000 0.296 254 H CA 0.000 56.051 56.048 0.004 0.000 1.023 254 H CB 0.000 29.764 29.762 0.004 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496