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 2cgu_1_A DATA FIRST_RESID 6 DATA SEQUENCE VEDWDLVQTL GEGAYGEVQL AVNRVTEEAV AVKIVDMKRX XXCPENIKKE DATA SEQUENCE ICINKMLNHE NVVKFYGHRR EGNIQYLFLE YCSGGELFDR IEPDIGMPEP DATA SEQUENCE DAQRFFHQLM AGVVYLHGIG ITHRDIKPEN LLLDERDNLK ISDFGLATVF DATA SEQUENCE RYNNRERLLN KMCGTLPYVA PELLKRREFH AEPVDVWSCG IVLTAMLAGE DATA SEQUENCE LPWDQPSDSC QEYSDWKEKK TYLNPWKKID SAPLALLHKI LVENPSARIT DATA SEQUENCE IPDIKKDRWY NKPLKK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.096 176.094 0.004 0.000 1.182 6 V CA 0.000 62.320 62.300 0.033 0.000 1.235 6 V CB 0.000 31.846 31.823 0.038 0.000 1.184 7 E N 2.550 122.778 120.200 0.047 0.000 2.405 7 E HA 0.118 4.545 4.350 0.128 0.000 0.262 7 E C 0.248 176.955 176.600 0.179 0.000 1.127 7 E CA 0.782 57.210 56.400 0.047 0.000 0.569 7 E CB 0.566 30.211 29.700 -0.092 0.000 1.127 7 E HN 0.553 nan 8.360 nan 0.000 0.411 8 D N 0.752 121.211 120.400 0.099 0.000 2.975 8 D HA -0.233 4.484 4.640 0.128 0.000 0.168 8 D C -0.626 175.665 176.300 -0.014 0.000 1.704 8 D CA 2.478 56.502 54.000 0.041 0.000 1.953 8 D CB -0.768 40.064 40.800 0.052 0.000 1.364 8 D HN 0.371 nan 8.370 nan 0.000 0.409 9 W N 1.099 122.399 121.300 0.000 0.000 2.689 9 W HA 0.581 5.319 4.660 0.130 0.000 0.340 9 W C -0.129 176.381 176.519 -0.015 0.000 1.060 9 W CA -0.785 56.563 57.345 0.005 0.000 1.218 9 W CB 0.836 30.327 29.460 0.051 0.000 1.410 9 W HN -0.245 nan 8.180 nan 0.000 0.528 10 D N 1.562 122.083 120.400 0.201 0.000 2.255 10 D HA 0.315 5.032 4.640 0.128 0.000 0.249 10 D C -0.306 176.049 176.300 0.091 0.000 1.078 10 D CA -0.331 53.733 54.000 0.107 0.000 0.896 10 D CB 1.150 41.984 40.800 0.057 0.000 1.194 10 D HN 0.161 nan 8.370 nan 0.000 0.429 11 L N 2.437 123.689 121.223 0.048 0.000 2.302 11 L HA 0.154 4.571 4.340 0.128 0.000 0.285 11 L C 1.350 178.228 176.870 0.013 0.000 1.090 11 L CA -0.538 54.313 54.840 0.019 0.000 0.866 11 L CB 0.680 42.748 42.059 0.016 0.000 1.244 11 L HN 0.199 nan 8.230 nan 0.000 0.435 12 V N 2.407 122.322 119.914 0.002 0.000 2.407 12 V HA -0.092 4.105 4.120 0.128 0.000 0.245 12 V C 0.820 176.913 176.094 -0.002 0.000 1.041 12 V CA 1.293 63.592 62.300 -0.002 0.000 1.040 12 V CB -0.329 31.485 31.823 -0.015 0.000 0.671 12 V HN 0.966 nan 8.190 nan 0.000 0.455 13 Q N -1.342 118.454 119.800 -0.007 0.000 2.391 13 Q HA 0.392 4.809 4.340 0.128 0.000 0.279 13 Q C -0.661 175.345 176.000 0.010 0.000 1.028 13 Q CA -0.521 55.285 55.803 0.006 0.000 0.836 13 Q CB 1.758 30.503 28.738 0.012 0.000 1.414 13 Q HN 0.097 nan 8.270 nan 0.000 0.397 14 T N 0.517 115.080 114.554 0.016 0.000 2.898 14 T HA 0.306 4.733 4.350 0.128 0.000 0.301 14 T C -0.029 174.690 174.700 0.030 0.000 1.049 14 T CA 0.069 62.181 62.100 0.019 0.000 1.095 14 T CB 0.535 69.412 68.868 0.016 0.000 0.976 14 T HN 0.544 nan 8.240 nan 0.000 0.539 15 L N 2.801 124.044 121.223 0.033 0.000 2.860 15 L HA 0.564 4.980 4.340 0.128 0.000 0.251 15 L C 1.119 178.010 176.870 0.035 0.000 1.041 15 L CA 0.731 55.603 54.840 0.053 0.000 0.985 15 L CB 0.628 42.739 42.059 0.086 0.000 1.656 15 L HN 0.846 nan 8.230 nan 0.000 0.526 16 G N 0.410 109.222 108.800 0.020 0.000 3.594 16 G HA2 0.207 4.244 3.960 0.128 0.000 0.295 16 G HA3 0.207 4.244 3.960 0.128 0.000 0.295 16 G C -0.740 174.160 174.900 0.000 0.000 1.576 16 G CA -0.404 44.697 45.100 0.003 0.000 0.661 16 G HN 0.029 nan 8.290 nan 0.000 0.452 17 E N 1.660 121.859 120.200 -0.001 0.000 1.896 17 E HA 0.226 4.653 4.350 0.128 0.000 0.276 17 E C 1.337 177.935 176.600 -0.004 0.000 1.171 17 E CA -0.125 56.275 56.400 -0.001 0.000 1.118 17 E CB 0.816 30.515 29.700 -0.001 0.000 1.077 17 E HN 0.479 nan 8.360 nan 0.000 0.452 18 G N 1.325 110.126 108.800 0.003 0.000 2.553 18 G HA2 0.376 4.413 3.960 0.128 0.000 0.278 18 G HA3 0.376 4.413 3.960 0.128 0.000 0.278 18 G C -0.261 174.657 174.900 0.030 0.000 1.349 18 G CA -0.428 44.677 45.100 0.009 0.000 1.037 18 G HN 0.458 nan 8.290 nan 0.000 0.508 19 A N -2.089 120.764 122.820 0.055 0.000 2.366 19 A HA 0.616 5.013 4.320 0.128 0.000 0.272 19 A C -0.082 177.639 177.584 0.228 0.000 1.135 19 A CA 0.016 52.110 52.037 0.095 0.000 0.804 19 A CB -0.023 19.042 19.000 0.110 0.000 1.064 19 A HN 1.287 nan 8.150 nan 0.000 0.499 20 Y N 0.282 120.567 120.300 -0.025 0.000 4.136 20 Y HA -0.178 4.449 4.550 0.129 0.000 0.345 20 Y C 0.988 176.869 175.900 -0.031 0.000 1.211 20 Y CA 1.675 59.759 58.100 -0.027 0.000 1.584 20 Y CB -1.313 37.131 38.460 -0.026 0.000 0.780 20 Y HN 1.731 nan 8.280 nan 0.000 0.383 21 G N -0.507 108.345 108.800 0.087 0.000 2.392 21 G HA2 0.532 4.569 3.960 0.128 0.000 0.260 21 G HA3 0.532 4.569 3.960 0.128 0.000 0.260 21 G C -1.443 173.472 174.900 0.025 0.000 1.226 21 G CA -0.263 44.858 45.100 0.034 0.000 0.913 21 G HN 0.088 nan 8.290 nan 0.000 0.483 22 E N -1.630 118.579 120.200 0.015 0.000 2.433 22 E HA 0.676 5.102 4.350 0.128 0.000 0.273 22 E C -1.431 175.176 176.600 0.011 0.000 0.950 22 E CA -0.977 55.431 56.400 0.012 0.000 0.796 22 E CB 2.940 32.647 29.700 0.010 0.000 1.330 22 E HN 0.373 nan 8.360 nan 0.000 0.455 23 V N 1.813 121.733 119.914 0.011 0.000 2.448 23 V HA 0.293 4.489 4.120 0.128 0.000 0.295 23 V C -0.552 175.547 176.094 0.010 0.000 1.025 23 V CA -0.753 61.552 62.300 0.008 0.000 0.859 23 V CB 1.394 33.228 31.823 0.019 0.000 0.988 23 V HN 0.513 nan 8.190 nan 0.000 0.431 24 Q N 3.100 122.892 119.800 -0.013 0.000 2.297 24 Q HA 0.508 4.925 4.340 0.128 0.000 0.268 24 Q C -0.885 175.093 176.000 -0.037 0.000 1.045 24 Q CA -0.866 54.926 55.803 -0.017 0.000 0.861 24 Q CB 3.018 31.741 28.738 -0.025 0.000 1.344 24 Q HN 0.510 nan 8.270 nan 0.000 0.452 25 L N 1.540 122.735 121.223 -0.047 0.000 2.281 25 L HA 0.508 4.925 4.340 0.128 0.000 0.285 25 L C -1.016 175.786 176.870 -0.112 0.000 1.074 25 L CA 0.011 54.769 54.840 -0.137 0.000 0.817 25 L CB 0.600 42.530 42.059 -0.215 0.000 1.168 25 L HN 0.690 nan 8.230 nan 0.000 0.434 26 A N 6.122 128.869 122.820 -0.122 0.000 2.311 26 A HA 0.615 5.012 4.320 0.128 0.000 0.306 26 A C -0.791 176.897 177.584 0.174 0.000 1.189 26 A CA -0.510 51.521 52.037 -0.009 0.000 0.791 26 A CB 1.257 20.186 19.000 -0.117 0.000 1.172 26 A HN 0.476 nan 8.150 nan 0.000 0.481 27 V N 3.375 123.417 119.914 0.214 0.000 2.481 27 V HA 0.258 4.455 4.120 0.128 0.000 0.286 27 V C 0.472 176.748 176.094 0.303 0.000 1.042 27 V CA -0.987 61.467 62.300 0.257 0.000 0.928 27 V CB 1.548 33.419 31.823 0.080 0.000 0.986 27 V HN 0.914 nan 8.190 nan 0.000 0.462 28 N N 3.597 122.352 118.700 0.091 0.000 2.458 28 N HA 0.140 4.957 4.740 0.128 0.000 0.270 28 N C 0.853 176.228 175.510 -0.225 0.000 1.102 28 N CA -0.439 52.348 53.050 -0.439 0.000 0.967 28 N CB 1.131 38.907 38.487 -1.185 0.000 1.078 28 N HN 0.422 nan 8.380 nan 0.000 0.471 29 R N 2.803 123.195 120.500 -0.180 0.000 2.153 29 R HA 0.021 4.438 4.340 0.128 0.000 0.218 29 R C 1.636 177.865 176.300 -0.119 0.000 1.072 29 R CA 0.543 56.578 56.100 -0.109 0.000 0.990 29 R CB -0.791 29.466 30.300 -0.072 0.000 0.889 29 R HN 0.466 nan 8.270 nan 0.000 0.452 30 V N 0.363 120.176 119.914 -0.168 0.000 2.221 30 V HA -0.190 4.007 4.120 0.128 0.000 0.242 30 V C 2.305 178.314 176.094 -0.140 0.000 1.041 30 V CA 2.481 64.691 62.300 -0.151 0.000 0.995 30 V CB -1.127 30.586 31.823 -0.184 0.000 0.635 30 V HN 0.415 nan 8.190 nan 0.000 0.448 31 T N -3.535 110.905 114.554 -0.190 0.000 3.054 31 T HA 0.062 4.489 4.350 0.128 0.000 0.259 31 T C 1.162 175.797 174.700 -0.108 0.000 1.092 31 T CA 1.018 63.027 62.100 -0.152 0.000 1.121 31 T CB 0.063 68.819 68.868 -0.188 0.000 0.912 31 T HN 0.441 nan 8.240 nan 0.000 0.489 32 E N 0.749 120.879 120.200 -0.116 0.000 4.129 32 E HA -0.193 4.233 4.350 0.128 0.000 0.354 32 E C 0.006 176.604 176.600 -0.003 0.000 0.673 32 E CA 1.115 57.484 56.400 -0.052 0.000 1.347 32 E CB -2.006 27.676 29.700 -0.030 0.000 1.722 32 E HN 0.950 nan 8.360 nan 0.000 0.410 33 E N 0.236 120.430 120.200 -0.010 0.000 2.392 33 E HA 0.397 4.824 4.350 0.128 0.000 0.264 33 E C -0.118 176.663 176.600 0.303 0.000 1.024 33 E CA 0.344 56.816 56.400 0.120 0.000 0.903 33 E CB 0.836 30.605 29.700 0.114 0.000 0.963 33 E HN 0.332 nan 8.360 nan 0.000 0.432 34 A N 3.591 126.553 122.820 0.237 0.000 2.312 34 A HA 0.633 5.030 4.320 0.128 0.000 0.328 34 A C -0.459 177.226 177.584 0.168 0.000 1.158 34 A CA -0.232 51.899 52.037 0.156 0.000 0.821 34 A CB 1.262 20.210 19.000 -0.085 0.000 1.170 34 A HN 0.830 nan 8.150 nan 0.000 0.490 35 V N -2.218 117.702 119.914 0.010 0.000 3.206 35 V HA 0.926 5.123 4.120 0.128 0.000 0.305 35 V C -0.219 175.847 176.094 -0.047 0.000 1.257 35 V CA -0.492 61.817 62.300 0.016 0.000 1.057 35 V CB 1.367 33.092 31.823 -0.163 0.000 1.075 35 V HN 1.876 nan 8.190 nan 0.000 0.443 36 A N 1.580 124.425 122.820 0.043 0.000 2.260 36 A HA 0.790 5.187 4.320 0.128 0.000 0.314 36 A C -0.436 177.054 177.584 -0.158 0.000 1.257 36 A CA -0.571 51.471 52.037 0.009 0.000 0.871 36 A CB 0.833 19.901 19.000 0.114 0.000 1.166 36 A HN 1.421 nan 8.150 nan 0.000 0.522 37 V N 4.192 123.962 119.914 -0.241 0.000 2.350 37 V HA 0.252 4.449 4.120 0.128 0.000 0.276 37 V C 0.479 176.483 176.094 -0.150 0.000 1.028 37 V CA -0.551 61.525 62.300 -0.373 0.000 0.860 37 V CB 1.106 32.641 31.823 -0.480 0.000 0.990 37 V HN 0.875 nan 8.190 nan 0.000 0.453 38 K N 4.958 125.298 120.400 -0.099 0.000 2.172 38 K HA 0.608 5.005 4.320 0.128 0.000 0.276 38 K C -1.054 175.541 176.600 -0.007 0.000 1.013 38 K CA -0.534 55.742 56.287 -0.019 0.000 0.913 38 K CB 1.074 33.586 32.500 0.020 0.000 1.055 38 K HN 0.603 nan 8.250 nan 0.000 0.461 39 I N 4.490 125.054 120.570 -0.009 0.000 2.466 39 I HA 0.167 4.414 4.170 0.128 0.000 0.279 39 I C -0.969 175.114 176.117 -0.058 0.000 1.033 39 I CA -0.875 60.387 61.300 -0.063 0.000 1.123 39 I CB 1.841 39.822 38.000 -0.032 0.000 1.237 39 I HN 0.154 nan 8.210 nan 0.000 0.460 40 V N 4.276 124.148 119.914 -0.070 0.000 2.384 40 V HA 0.245 4.442 4.120 0.128 0.000 0.287 40 V C -0.377 175.695 176.094 -0.037 0.000 1.020 40 V CA -0.548 61.755 62.300 0.005 0.000 0.850 40 V CB 1.869 33.735 31.823 0.072 0.000 0.987 40 V HN 0.600 nan 8.190 nan 0.000 0.436 41 D N 4.318 124.704 120.400 -0.023 0.000 2.411 41 D HA 0.302 5.019 4.640 0.128 0.000 0.225 41 D C 1.016 177.311 176.300 -0.007 0.000 1.156 41 D CA -0.120 53.852 54.000 -0.047 0.000 0.874 41 D CB 1.145 41.905 40.800 -0.067 0.000 1.034 41 D HN 0.508 nan 8.370 nan 0.000 0.502 42 M N 2.601 122.209 119.600 0.014 0.000 2.530 42 M HA -0.125 4.432 4.480 0.128 0.000 0.261 42 M C 2.224 178.542 176.300 0.030 0.000 1.067 42 M CA 1.351 56.683 55.300 0.053 0.000 1.071 42 M CB -0.043 32.582 32.600 0.042 0.000 1.405 42 M HN 0.426 nan 8.290 nan 0.000 0.478 43 K N 0.796 121.188 120.400 -0.012 0.000 2.044 43 K HA 0.163 4.560 4.320 0.128 0.000 0.204 43 K C 1.605 178.155 176.600 -0.083 0.000 1.045 43 K CA 1.444 57.712 56.287 -0.032 0.000 0.951 43 K CB -1.076 31.405 32.500 -0.031 0.000 0.738 43 K HN 0.480 nan 8.250 nan 0.000 0.443 49 P HA 0.185 nan 4.420 nan 0.000 0.267 49 P C 0.526 177.831 177.300 0.009 0.000 1.289 49 P CA 0.730 63.852 63.100 0.036 0.000 0.866 49 P CB 0.462 32.182 31.700 0.034 0.000 1.309 50 E N 0.575 120.771 120.200 -0.006 0.000 2.207 50 E HA -0.046 4.381 4.350 0.128 0.000 0.197 50 E C 2.090 178.662 176.600 -0.047 0.000 0.914 50 E CA 0.779 57.165 56.400 -0.023 0.000 0.914 50 E CB -0.264 29.424 29.700 -0.020 0.000 0.893 50 E HN 0.092 nan 8.360 nan 0.000 0.479 51 N N 1.185 119.843 118.700 -0.070 0.000 2.381 51 N HA -0.122 4.695 4.740 0.128 0.000 0.182 51 N C 1.708 177.158 175.510 -0.101 0.000 1.025 51 N CA 1.191 54.181 53.050 -0.101 0.000 0.888 51 N CB -0.307 38.089 38.487 -0.151 0.000 0.965 51 N HN 0.079 nan 8.380 nan 0.000 0.438 52 I N -0.657 119.865 120.570 -0.080 0.000 2.852 52 I HA 0.154 4.401 4.170 0.128 0.000 0.264 52 I C 2.045 178.137 176.117 -0.041 0.000 1.179 52 I CA 0.925 62.192 61.300 -0.056 0.000 1.480 52 I CB 0.150 38.136 38.000 -0.023 0.000 1.111 52 I HN 0.100 nan 8.210 nan 0.000 0.441 53 K N 0.416 120.794 120.400 -0.037 0.000 2.217 53 K HA -0.136 4.261 4.320 0.128 0.000 0.202 53 K C 2.110 178.665 176.600 -0.075 0.000 1.051 53 K CA 1.085 57.349 56.287 -0.039 0.000 0.952 53 K CB -0.053 32.434 32.500 -0.021 0.000 0.736 53 K HN 0.165 nan 8.250 nan 0.000 0.453 54 K N 0.487 120.840 120.400 -0.078 0.000 2.007 54 K HA -0.161 4.236 4.320 0.128 0.000 0.206 54 K C 1.930 178.462 176.600 -0.113 0.000 1.047 54 K CA 1.574 57.807 56.287 -0.091 0.000 0.937 54 K CB -0.022 32.432 32.500 -0.076 0.000 0.718 54 K HN 0.133 nan 8.250 nan 0.000 0.438 55 E N 0.804 120.945 120.200 -0.098 0.000 2.065 55 E HA -0.247 4.180 4.350 0.128 0.000 0.201 55 E C 1.937 178.416 176.600 -0.202 0.000 1.016 55 E CA 1.880 58.222 56.400 -0.097 0.000 0.818 55 E CB -0.195 29.470 29.700 -0.058 0.000 0.749 55 E HN 0.441 nan 8.360 nan 0.000 0.453 56 I N 0.288 120.725 120.570 -0.222 0.000 2.406 56 I HA -0.159 4.088 4.170 0.128 0.000 0.249 56 I C 2.347 178.174 176.117 -0.483 0.000 1.122 56 I CA 1.212 62.270 61.300 -0.403 0.000 1.431 56 I CB -1.303 36.557 38.000 -0.234 0.000 1.087 56 I HN 0.394 nan 8.210 nan 0.000 0.424 57 C N 1.702 120.827 119.300 -0.292 0.000 2.429 57 C HA -0.119 4.417 4.460 0.128 0.000 0.277 57 C C 2.844 177.682 174.990 -0.254 0.000 1.262 57 C CA 0.876 59.753 59.018 -0.235 0.000 1.733 57 C CB -1.160 26.494 27.740 -0.144 0.000 2.010 57 C HN 0.581 nan 8.230 nan 0.000 0.483 58 I N 1.137 121.559 120.570 -0.248 0.000 2.127 58 I HA -0.220 4.027 4.170 0.128 0.000 0.241 58 I C 2.453 178.321 176.117 -0.414 0.000 1.075 58 I CA 1.825 62.968 61.300 -0.261 0.000 1.334 58 I CB -0.785 37.107 38.000 -0.180 0.000 1.040 58 I HN 0.454 nan 8.210 nan 0.000 0.405 59 N N 1.140 119.489 118.700 -0.585 0.000 2.091 59 N HA -0.230 4.587 4.740 0.128 0.000 0.193 59 N C 1.746 176.813 175.510 -0.739 0.000 1.021 59 N CA 1.546 54.099 53.050 -0.828 0.000 0.862 59 N CB -0.200 37.532 38.487 -1.258 0.000 1.018 59 N HN 0.428 nan 8.380 nan 0.000 0.429 60 K N 0.419 120.405 120.400 -0.689 0.000 2.209 60 K HA -0.023 4.374 4.320 0.128 0.000 0.204 60 K C 2.031 178.573 176.600 -0.095 0.000 1.048 60 K CA 0.892 57.040 56.287 -0.231 0.000 0.940 60 K CB -0.078 32.355 32.500 -0.112 0.000 0.729 60 K HN 0.237 nan 8.250 nan 0.000 0.451 61 M N 0.772 120.288 119.600 -0.140 0.000 2.374 61 M HA -0.052 4.505 4.480 0.128 0.000 0.264 61 M C 0.352 176.652 176.300 -0.000 0.000 1.067 61 M CA 0.875 56.138 55.300 -0.061 0.000 1.103 61 M CB -0.108 32.443 32.600 -0.081 0.000 1.402 61 M HN 0.013 nan 8.290 nan 0.000 0.444 62 L N 1.161 122.354 121.223 -0.052 0.000 2.319 62 L HA 0.227 4.644 4.340 0.128 0.000 0.280 62 L C -0.254 176.670 176.870 0.090 0.000 1.099 62 L CA -0.274 54.593 54.840 0.045 0.000 0.828 62 L CB 0.137 42.099 42.059 -0.160 0.000 1.150 62 L HN 0.130 nan 8.230 nan 0.000 0.442 63 N N 2.412 121.196 118.700 0.140 0.000 2.664 63 N HA 0.304 5.121 4.740 0.128 0.000 0.268 63 N C -1.346 174.051 175.510 -0.189 0.000 1.222 63 N CA -0.431 52.629 53.050 0.016 0.000 0.805 63 N CB 0.685 39.215 38.487 0.072 0.000 1.399 63 N HN 0.624 nan 8.380 nan 0.000 0.547 64 H N 1.664 120.510 119.070 -0.373 0.000 3.064 64 H HA 0.161 4.794 4.556 0.130 0.000 0.352 64 H C 0.007 175.208 175.328 -0.212 0.000 1.260 64 H CA -0.405 55.353 56.048 -0.483 0.000 1.160 64 H CB 1.747 30.870 29.762 -1.063 0.000 1.879 64 H HN 0.588 nan 8.280 nan 0.000 0.544 65 E N 2.143 121.954 120.200 -0.647 0.000 2.409 65 E HA -0.112 4.315 4.350 0.128 0.000 0.198 65 E C -0.171 176.412 176.600 -0.028 0.000 1.024 65 E CA 0.991 57.227 56.400 -0.272 0.000 0.861 65 E CB -0.114 29.427 29.700 -0.265 0.000 0.788 65 E HN 0.526 nan 8.360 nan 0.000 0.521 66 N N 0.040 118.880 118.700 0.234 0.000 2.204 66 N HA 0.144 4.960 4.740 0.128 0.000 0.219 66 N C -1.062 174.573 175.510 0.208 0.000 1.151 66 N CA -0.156 53.043 53.050 0.247 0.000 0.867 66 N CB 1.487 40.150 38.487 0.293 0.000 1.043 66 N HN -0.112 nan 8.380 nan 0.000 0.516 67 V N 1.335 121.370 119.914 0.202 0.000 2.540 67 V HA 0.279 4.476 4.120 0.128 0.000 0.302 67 V C 0.350 176.542 176.094 0.164 0.000 1.035 67 V CA -1.052 61.381 62.300 0.222 0.000 0.873 67 V CB 2.082 34.042 31.823 0.229 0.000 0.992 67 V HN -0.166 nan 8.190 nan 0.000 0.428 68 V N 4.272 124.300 119.914 0.190 0.000 2.625 68 V HA -0.044 4.153 4.120 0.128 0.000 0.305 68 V C 0.724 176.866 176.094 0.080 0.000 1.055 68 V CA 0.204 62.577 62.300 0.121 0.000 1.209 68 V CB 0.046 31.955 31.823 0.144 0.000 0.877 68 V HN 0.828 nan 8.190 nan 0.000 0.489 69 K N 4.020 124.406 120.400 -0.025 0.000 2.401 69 K HA 0.183 4.580 4.320 0.128 0.000 0.278 69 K C -0.553 175.913 176.600 -0.223 0.000 1.018 69 K CA 0.027 56.242 56.287 -0.121 0.000 0.981 69 K CB 0.254 32.645 32.500 -0.181 0.000 0.933 69 K HN 0.503 nan 8.250 nan 0.000 0.477 70 F N 5.119 124.921 119.950 -0.246 0.000 2.385 70 F HA 0.227 4.831 4.527 0.128 0.000 0.360 70 F C -0.363 175.369 175.800 -0.113 0.000 1.122 70 F CA -0.473 57.416 58.000 -0.185 0.000 1.090 70 F CB 0.465 39.420 39.000 -0.075 0.000 1.150 70 F HN 0.598 nan 8.300 nan 0.000 0.472 71 Y N 3.776 123.828 120.300 -0.414 0.000 2.389 71 Y HA 0.523 5.151 4.550 0.131 0.000 0.292 71 Y C 1.428 177.040 175.900 -0.480 0.000 1.117 71 Y CA -0.007 57.907 58.100 -0.310 0.000 1.195 71 Y CB -0.415 37.970 38.460 -0.125 0.000 1.076 71 Y HN 0.642 nan 8.280 nan 0.000 0.548 72 G N -1.046 107.334 108.800 -0.699 0.000 2.315 72 G HA2 0.389 4.426 3.960 0.128 0.000 0.294 72 G HA3 0.389 4.426 3.960 0.128 0.000 0.294 72 G C -2.015 172.865 174.900 -0.033 0.000 1.300 72 G CA -0.832 44.025 45.100 -0.404 0.000 0.843 72 G HN 0.398 nan 8.290 nan 0.000 0.527 73 H N -1.317 117.770 119.070 0.028 0.000 2.771 73 H HA 0.884 5.518 4.556 0.129 0.000 0.361 73 H C -0.586 174.834 175.328 0.153 0.000 1.108 73 H CA -1.238 54.940 56.048 0.217 0.000 1.201 73 H CB 2.065 32.004 29.762 0.296 0.000 1.681 73 H HN 0.457 nan 8.280 nan 0.000 0.534 74 R N 1.741 122.393 120.500 0.253 0.000 2.750 74 R HA 0.287 4.704 4.340 0.128 0.000 0.281 74 R C 0.415 176.877 176.300 0.270 0.000 0.972 74 R CA -1.209 54.995 56.100 0.173 0.000 0.912 74 R CB 2.465 32.874 30.300 0.182 0.000 1.187 74 R HN 0.836 nan 8.270 nan 0.000 0.464 75 R N 0.865 121.471 120.500 0.176 0.000 2.156 75 R HA 0.009 4.426 4.340 0.128 0.000 0.207 75 R C -0.045 176.344 176.300 0.149 0.000 1.040 75 R CA 0.750 56.940 56.100 0.150 0.000 1.013 75 R CB 0.077 30.439 30.300 0.103 0.000 0.931 75 R HN 0.809 nan 8.270 nan 0.000 0.465 76 E N 0.004 120.317 120.200 0.187 0.000 2.122 76 E HA -0.279 4.148 4.350 0.128 0.000 0.198 76 E C 0.101 176.775 176.600 0.124 0.000 1.352 76 E CA 0.549 57.071 56.400 0.204 0.000 0.705 76 E CB -1.333 28.615 29.700 0.413 0.000 1.084 76 E HN 0.691 nan 8.360 nan 0.000 0.337 77 G N 0.231 109.077 108.800 0.078 0.000 2.578 77 G HA2 -0.352 3.685 3.960 0.128 0.000 0.232 77 G HA3 -0.352 3.685 3.960 0.128 0.000 0.232 77 G C 0.495 175.411 174.900 0.027 0.000 1.176 77 G CA -0.016 45.112 45.100 0.047 0.000 0.968 77 G HN 0.291 nan 8.290 nan 0.000 0.583 78 N N 0.686 119.391 118.700 0.009 0.000 2.289 78 N HA -0.032 4.785 4.740 0.128 0.000 0.184 78 N C 1.264 176.751 175.510 -0.038 0.000 1.016 78 N CA 1.121 54.167 53.050 -0.008 0.000 0.872 78 N CB -0.298 38.180 38.487 -0.014 0.000 0.973 78 N HN 0.493 nan 8.380 nan 0.000 0.433 79 I N 2.365 122.887 120.570 -0.080 0.000 2.329 79 I HA 0.084 4.331 4.170 0.128 0.000 0.295 79 I C 0.437 176.372 176.117 -0.305 0.000 1.109 79 I CA -0.213 60.940 61.300 -0.245 0.000 1.297 79 I CB -0.483 37.287 38.000 -0.384 0.000 1.433 79 I HN -0.075 nan 8.210 nan 0.000 0.509 80 Q N 5.912 125.592 119.800 -0.200 0.000 2.296 80 Q HA 0.243 4.659 4.340 0.128 0.000 0.262 80 Q C -1.190 174.719 176.000 -0.152 0.000 0.981 80 Q CA -0.015 55.746 55.803 -0.070 0.000 0.905 80 Q CB 1.125 29.883 28.738 0.032 0.000 1.186 80 Q HN 0.389 nan 8.270 nan 0.000 0.399 81 Y N 2.551 122.951 120.300 0.167 0.000 2.345 81 Y HA 0.362 4.988 4.550 0.128 0.000 0.331 81 Y C 0.025 176.049 175.900 0.206 0.000 0.959 81 Y CA -0.559 57.608 58.100 0.113 0.000 1.204 81 Y CB 1.054 39.593 38.460 0.131 0.000 1.135 81 Y HN 0.300 nan 8.280 nan 0.000 0.477 82 L N 4.547 125.896 121.223 0.209 0.000 2.282 82 L HA 0.440 4.857 4.340 0.128 0.000 0.288 82 L C -1.018 175.885 176.870 0.054 0.000 1.033 82 L CA -0.586 54.416 54.840 0.269 0.000 0.807 82 L CB 0.778 43.021 42.059 0.307 0.000 1.209 82 L HN 0.496 nan 8.230 nan 0.000 0.423 83 F N 4.545 124.453 119.950 -0.070 0.000 2.371 83 F HA 0.518 5.123 4.527 0.129 0.000 0.363 83 F C 0.074 175.774 175.800 -0.166 0.000 1.122 83 F CA -0.221 57.709 58.000 -0.117 0.000 1.129 83 F CB 0.944 39.859 39.000 -0.142 0.000 1.173 83 F HN 0.233 nan 8.300 nan 0.000 0.489 84 L N 2.393 123.600 121.223 -0.026 0.000 2.408 84 L HA 0.360 4.776 4.340 0.128 0.000 0.268 84 L C 0.058 176.853 176.870 -0.125 0.000 0.986 84 L CA -1.075 53.683 54.840 -0.137 0.000 0.820 84 L CB 2.192 44.255 42.059 0.007 0.000 1.303 84 L HN 0.475 nan 8.230 nan 0.000 0.411 85 E N 1.600 121.621 120.200 -0.297 0.000 2.653 85 E HA -0.169 4.258 4.350 0.128 0.000 0.264 85 E C -1.402 175.277 176.600 0.130 0.000 0.949 85 E CA 0.342 56.731 56.400 -0.018 0.000 0.953 85 E CB 0.476 30.156 29.700 -0.035 0.000 0.925 85 E HN 0.362 nan 8.360 nan 0.000 0.475 86 Y N 4.621 124.979 120.300 0.097 0.000 2.313 86 Y HA 0.297 4.926 4.550 0.132 0.000 0.332 86 Y C -0.872 175.067 175.900 0.066 0.000 1.071 86 Y CA -1.019 57.120 58.100 0.066 0.000 1.169 86 Y CB 0.769 39.273 38.460 0.073 0.000 1.192 86 Y HN 0.434 nan 8.280 nan 0.000 0.487 87 C N 5.836 124.802 119.300 -0.556 0.000 2.258 87 C HA 0.203 4.740 4.460 0.128 0.000 0.321 87 C C 1.362 175.907 174.990 -0.741 0.000 1.168 87 C CA -0.140 58.606 59.018 -0.453 0.000 1.531 87 C CB -0.634 26.985 27.740 -0.201 0.000 2.095 87 C HN 0.989 nan 8.230 nan 0.000 0.449 88 S N 1.506 116.828 115.700 -0.629 0.000 2.555 88 S HA -0.047 4.500 4.470 0.128 0.000 0.230 88 S C 1.707 176.209 174.600 -0.163 0.000 0.978 88 S CA 1.016 58.971 58.200 -0.409 0.000 0.934 88 S CB -0.151 63.051 63.200 0.002 0.000 0.766 88 S HN 0.921 nan 8.310 nan 0.000 0.533 89 G N 1.246 109.958 108.800 -0.146 0.000 2.421 89 G HA2 0.410 4.447 3.960 0.128 0.000 0.217 89 G HA3 0.410 4.447 3.960 0.128 0.000 0.217 89 G C 0.992 175.847 174.900 -0.074 0.000 1.143 89 G CA 0.245 45.304 45.100 -0.069 0.000 0.784 89 G HN 1.205 nan 8.290 nan 0.000 0.541 90 G N -0.223 108.506 108.800 -0.119 0.000 2.542 90 G HA2 -0.190 3.847 3.960 0.128 0.000 0.235 90 G HA3 -0.190 3.847 3.960 0.128 0.000 0.235 90 G C -0.431 174.426 174.900 -0.072 0.000 1.286 90 G CA -0.122 44.930 45.100 -0.079 0.000 0.904 90 G HN 0.514 nan 8.290 nan 0.000 0.577 91 E N 0.024 120.202 120.200 -0.036 0.000 2.249 91 E HA 0.428 4.854 4.350 0.128 0.000 0.280 91 E C 1.329 177.897 176.600 -0.053 0.000 1.016 91 E CA -0.546 55.837 56.400 -0.029 0.000 0.830 91 E CB 1.845 31.570 29.700 0.041 0.000 1.081 91 E HN 0.540 nan 8.360 nan 0.000 0.395 92 L N 4.045 125.189 121.223 -0.132 0.000 2.189 92 L HA -0.195 4.222 4.340 0.128 0.000 0.214 92 L C 1.711 178.517 176.870 -0.107 0.000 1.097 92 L CA 1.611 56.311 54.840 -0.233 0.000 0.764 92 L CB -0.483 41.386 42.059 -0.318 0.000 0.900 92 L HN 0.711 nan 8.230 nan 0.000 0.436 93 F N 0.332 120.199 119.950 -0.139 0.000 2.154 93 F HA -0.288 4.304 4.527 0.108 0.000 0.301 93 F C 1.970 177.724 175.800 -0.077 0.000 1.087 93 F CA 2.072 60.016 58.000 -0.093 0.000 1.274 93 F CB -0.195 38.760 39.000 -0.075 0.000 1.009 93 F HN 0.224 nan 8.300 nan 0.000 0.485 94 D N -0.164 120.229 120.400 -0.011 0.000 2.355 94 D HA -0.018 4.699 4.640 0.128 0.000 0.218 94 D C 1.438 177.661 176.300 -0.128 0.000 1.004 94 D CA 0.411 54.367 54.000 -0.074 0.000 0.880 94 D CB -0.092 40.734 40.800 0.043 0.000 0.911 94 D HN 0.371 nan 8.370 nan 0.000 0.528 95 R N 0.313 120.728 120.500 -0.142 0.000 2.427 95 R HA 0.269 4.686 4.340 0.128 0.000 0.262 95 R C 0.395 176.626 176.300 -0.116 0.000 0.943 95 R CA -0.154 55.889 56.100 -0.095 0.000 1.081 95 R CB 0.662 30.928 30.300 -0.056 0.000 1.166 95 R HN 0.172 nan 8.270 nan 0.000 0.534 96 I N 1.850 122.290 120.570 -0.216 0.000 2.306 96 I HA 0.133 4.380 4.170 0.128 0.000 0.288 96 I C 0.055 176.033 176.117 -0.231 0.000 1.036 96 I CA -0.804 60.362 61.300 -0.223 0.000 1.221 96 I CB 1.298 39.116 38.000 -0.305 0.000 1.385 96 I HN -0.239 nan 8.210 nan 0.000 0.472 97 E N 8.880 128.990 120.200 -0.150 0.000 2.220 97 E HA 0.179 4.606 4.350 0.128 0.000 0.272 97 E C -2.320 174.195 176.600 -0.142 0.000 1.099 97 E CA -1.601 54.721 56.400 -0.131 0.000 0.907 97 E CB 0.466 30.115 29.700 -0.086 0.000 1.022 97 E HN 0.216 nan 8.360 nan 0.000 0.428 98 P HA -0.108 nan 4.420 nan 0.000 0.261 98 P C -0.235 176.999 177.300 -0.110 0.000 1.165 98 P CA 0.753 63.773 63.100 -0.133 0.000 0.759 98 P CB 0.416 32.055 31.700 -0.101 0.000 0.772 99 D N 0.980 121.307 120.400 -0.121 0.000 2.837 99 D HA -0.219 4.498 4.640 0.128 0.000 0.195 99 D C 0.478 176.712 176.300 -0.111 0.000 1.033 99 D CA 1.880 55.812 54.000 -0.114 0.000 1.021 99 D CB -1.236 39.512 40.800 -0.087 0.000 1.101 99 D HN 0.512 nan 8.370 nan 0.000 0.431 100 I N -3.931 116.574 120.570 -0.108 0.000 3.873 100 I HA 0.497 4.744 4.170 0.128 0.000 0.284 100 I C 1.497 177.557 176.117 -0.095 0.000 1.186 100 I CA 1.260 62.505 61.300 -0.092 0.000 1.362 100 I CB 0.664 38.623 38.000 -0.068 0.000 1.432 100 I HN 0.222 nan 8.210 nan 0.000 0.454 101 G N 2.957 111.697 108.800 -0.100 0.000 2.952 101 G HA2 -0.072 3.964 3.960 0.128 0.000 0.226 101 G HA3 -0.072 3.964 3.960 0.128 0.000 0.226 101 G C -0.115 174.750 174.900 -0.059 0.000 1.462 101 G CA 0.119 45.162 45.100 -0.096 0.000 1.157 101 G HN 0.824 nan 8.290 nan 0.000 0.544 102 M N -1.657 117.926 119.600 -0.028 0.000 2.694 102 M HA 0.636 5.193 4.480 0.128 0.000 0.276 102 M C -3.292 173.016 176.300 0.014 0.000 1.167 102 M CA -1.538 53.767 55.300 0.009 0.000 0.849 102 M CB 1.419 34.056 32.600 0.062 0.000 1.705 102 M HN 0.317 nan 8.290 nan 0.000 0.504 103 P HA 0.032 nan 4.420 nan 0.000 0.261 103 P C 0.150 177.470 177.300 0.033 0.000 1.173 103 P CA 0.461 63.570 63.100 0.014 0.000 0.760 103 P CB 0.518 32.221 31.700 0.005 0.000 0.783 104 E N 4.903 125.133 120.200 0.050 0.000 2.086 104 E HA -0.249 4.178 4.350 0.128 0.000 0.205 104 E C -0.757 175.904 176.600 0.101 0.000 1.027 104 E CA 2.026 58.497 56.400 0.118 0.000 0.830 104 E CB -1.030 28.766 29.700 0.160 0.000 0.751 104 E HN 0.471 nan 8.360 nan 0.000 0.456 105 P HA -0.138 nan 4.420 nan 0.000 0.215 105 P C 0.439 177.659 177.300 -0.133 0.000 1.153 105 P CA 1.703 64.765 63.100 -0.063 0.000 0.853 105 P CB -0.043 31.619 31.700 -0.063 0.000 0.788 106 D N -0.463 119.861 120.400 -0.126 0.000 2.117 106 D HA -0.136 4.581 4.640 0.128 0.000 0.197 106 D C 2.072 178.244 176.300 -0.213 0.000 0.987 106 D CA 1.615 55.452 54.000 -0.272 0.000 0.829 106 D CB -1.065 39.658 40.800 -0.129 0.000 0.961 106 D HN 0.070 nan 8.370 nan 0.000 0.460 107 A N 0.623 123.475 122.820 0.053 0.000 1.883 107 A HA -0.274 4.123 4.320 0.128 0.000 0.217 107 A C 2.120 179.816 177.584 0.186 0.000 1.186 107 A CA 1.817 53.979 52.037 0.209 0.000 0.624 107 A CB -0.787 18.328 19.000 0.192 0.000 0.822 107 A HN 0.247 nan 8.150 nan 0.000 0.444 108 Q N -0.749 119.082 119.800 0.050 0.000 2.135 108 Q HA -0.214 4.203 4.340 0.128 0.000 0.204 108 Q C 2.349 178.008 176.000 -0.569 0.000 0.981 108 Q CA 1.654 57.246 55.803 -0.352 0.000 0.856 108 Q CB -0.120 28.188 28.738 -0.716 0.000 0.902 108 Q HN 0.689 nan 8.270 nan 0.000 0.425 109 R N -0.768 119.498 120.500 -0.389 0.000 2.066 109 R HA -0.115 4.302 4.340 0.128 0.000 0.232 109 R C 2.035 178.247 176.300 -0.146 0.000 1.131 109 R CA 1.372 57.275 56.100 -0.329 0.000 0.955 109 R CB -0.134 29.932 30.300 -0.391 0.000 0.851 109 R HN 0.224 nan 8.270 nan 0.000 0.432 110 F N -0.328 119.635 119.950 0.022 0.000 2.171 110 F HA -0.146 4.455 4.527 0.123 0.000 0.300 110 F C 2.038 177.913 175.800 0.124 0.000 1.090 110 F CA 0.813 58.855 58.000 0.070 0.000 1.293 110 F CB -0.815 38.230 39.000 0.075 0.000 1.013 110 F HN 0.017 nan 8.300 nan 0.000 0.486 111 F N 0.456 120.502 119.950 0.160 0.000 2.134 111 F HA -0.198 4.358 4.527 0.047 0.000 0.299 111 F C 2.607 178.524 175.800 0.195 0.000 1.097 111 F CA 1.783 59.881 58.000 0.162 0.000 1.264 111 F CB -0.879 38.246 39.000 0.209 0.000 1.001 111 F HN 0.069 nan 8.300 nan 0.000 0.479 112 H N -0.853 118.287 119.070 0.116 0.000 2.319 112 H HA -0.222 4.413 4.556 0.132 0.000 0.297 112 H C 2.226 177.572 175.328 0.031 0.000 1.097 112 H CA 1.667 57.715 56.048 -0.001 0.000 1.285 112 H CB -0.249 29.428 29.762 -0.141 0.000 1.368 112 H HN 0.380 nan 8.280 nan 0.000 0.495 113 Q N 0.047 119.955 119.800 0.180 0.000 2.119 113 Q HA -0.122 4.295 4.340 0.128 0.000 0.201 113 Q C 2.343 178.398 176.000 0.091 0.000 0.972 113 Q CA 1.012 56.904 55.803 0.147 0.000 0.847 113 Q CB -0.002 28.839 28.738 0.172 0.000 0.903 113 Q HN 0.332 nan 8.270 nan 0.000 0.433 114 L N -0.147 121.099 121.223 0.038 0.000 2.027 114 L HA -0.161 4.256 4.340 0.128 0.000 0.206 114 L C 2.027 178.823 176.870 -0.124 0.000 1.074 114 L CA 1.556 56.368 54.840 -0.046 0.000 0.745 114 L CB -0.389 41.632 42.059 -0.063 0.000 0.898 114 L HN 0.157 nan 8.230 nan 0.000 0.433 115 M N 0.318 119.789 119.600 -0.216 0.000 2.110 115 M HA -0.247 4.310 4.480 0.128 0.000 0.257 115 M C 2.476 178.736 176.300 -0.067 0.000 1.071 115 M CA 2.125 57.317 55.300 -0.180 0.000 1.096 115 M CB -1.971 30.549 32.600 -0.134 0.000 1.300 115 M HN 0.467 nan 8.290 nan 0.000 0.411 116 A N -0.052 122.784 122.820 0.026 0.000 1.881 116 A HA -0.198 4.199 4.320 0.128 0.000 0.219 116 A C 2.435 179.979 177.584 -0.067 0.000 1.215 116 A CA 2.818 54.890 52.037 0.060 0.000 0.648 116 A CB -1.739 17.367 19.000 0.177 0.000 0.832 116 A HN 0.571 nan 8.150 nan 0.000 0.455 117 G N -1.152 107.619 108.800 -0.049 0.000 2.476 117 G HA2 -0.165 3.872 3.960 0.128 0.000 0.218 117 G HA3 -0.165 3.872 3.960 0.128 0.000 0.218 117 G C 1.525 176.392 174.900 -0.054 0.000 1.164 117 G CA 1.454 46.490 45.100 -0.106 0.000 0.768 117 G HN 0.416 nan 8.290 nan 0.000 0.560 118 V N 0.168 120.023 119.914 -0.098 0.000 2.379 118 V HA -0.119 4.078 4.120 0.128 0.000 0.245 118 V C 3.005 178.942 176.094 -0.262 0.000 1.044 118 V CA 1.201 63.384 62.300 -0.194 0.000 1.036 118 V CB -0.084 31.564 31.823 -0.291 0.000 0.664 118 V HN 0.245 nan 8.190 nan 0.000 0.453 119 V N -0.519 119.297 119.914 -0.163 0.000 2.282 119 V HA -0.343 3.854 4.120 0.128 0.000 0.249 119 V C 2.212 178.306 176.094 0.000 0.000 1.057 119 V CA 2.730 64.988 62.300 -0.071 0.000 1.032 119 V CB -0.792 31.025 31.823 -0.010 0.000 0.645 119 V HN 0.679 nan 8.190 nan 0.000 0.447 120 Y N 0.463 120.673 120.300 -0.150 0.000 2.053 120 Y HA -0.284 4.341 4.550 0.124 0.000 0.277 120 Y C 2.277 178.177 175.900 -0.001 0.000 1.159 120 Y CA 1.943 59.958 58.100 -0.141 0.000 1.125 120 Y CB -0.463 37.722 38.460 -0.458 0.000 0.969 120 Y HN 0.125 nan 8.280 nan 0.000 0.492 121 L N -0.676 120.541 121.223 -0.010 0.000 1.990 121 L HA -0.343 4.074 4.340 0.128 0.000 0.213 121 L C 2.576 179.540 176.870 0.158 0.000 1.072 121 L CA 2.123 57.003 54.840 0.068 0.000 0.755 121 L CB -1.093 41.164 42.059 0.329 0.000 0.889 121 L HN 0.437 nan 8.230 nan 0.000 0.432 122 H N -0.872 118.256 119.070 0.097 0.000 2.387 122 H HA -0.141 4.491 4.556 0.127 0.000 0.299 122 H C 2.244 177.618 175.328 0.077 0.000 1.099 122 H CA 0.699 56.887 56.048 0.233 0.000 1.315 122 H CB -0.116 29.779 29.762 0.221 0.000 1.380 122 H HN 0.445 nan 8.280 nan 0.000 0.513 123 G N 1.438 110.286 108.800 0.080 0.000 2.422 123 G HA2 -0.181 3.856 3.960 0.128 0.000 0.218 123 G HA3 -0.181 3.856 3.960 0.128 0.000 0.218 123 G C 1.592 176.401 174.900 -0.151 0.000 1.140 123 G CA 0.867 45.944 45.100 -0.038 0.000 0.775 123 G HN 0.558 nan 8.290 nan 0.000 0.545 124 I N -2.700 117.717 120.570 -0.255 0.000 3.812 124 I HA 0.492 4.739 4.170 0.128 0.000 0.320 124 I C 1.248 177.235 176.117 -0.218 0.000 1.276 124 I CA 0.335 61.486 61.300 -0.249 0.000 1.164 124 I CB -0.023 37.787 38.000 -0.317 0.000 1.009 124 I HN 0.154 nan 8.210 nan 0.000 0.431 125 G N 2.317 110.960 108.800 -0.262 0.000 2.171 125 G HA2 -0.196 3.841 3.960 0.128 0.000 0.238 125 G HA3 -0.196 3.841 3.960 0.128 0.000 0.238 125 G C -0.206 174.479 174.900 -0.359 0.000 1.039 125 G CA 0.059 44.775 45.100 -0.639 0.000 0.759 125 G HN 0.487 nan 8.290 nan 0.000 0.501 126 I N 0.801 121.429 120.570 0.096 0.000 2.436 126 I HA 0.474 4.721 4.170 0.128 0.000 0.289 126 I C 0.260 176.680 176.117 0.506 0.000 1.010 126 I CA -0.705 60.767 61.300 0.287 0.000 1.098 126 I CB 2.227 40.315 38.000 0.147 0.000 1.266 126 I HN 0.137 nan 8.210 nan 0.000 0.434 127 T N 3.687 118.499 114.554 0.431 0.000 2.794 127 T HA 0.206 4.633 4.350 0.128 0.000 0.280 127 T C 0.872 175.736 174.700 0.273 0.000 0.987 127 T CA -0.261 61.993 62.100 0.256 0.000 0.993 127 T CB 0.876 69.710 68.868 -0.056 0.000 0.939 127 T HN 0.625 nan 8.240 nan 0.000 0.449 128 H N 4.820 124.004 119.070 0.190 0.000 2.363 128 H HA 0.117 4.759 4.556 0.145 0.000 0.301 128 H C 1.353 176.697 175.328 0.027 0.000 1.074 128 H CA 1.803 57.908 56.048 0.095 0.000 1.354 128 H CB 0.176 29.934 29.762 -0.006 0.000 1.397 128 H HN 0.857 nan 8.280 nan 0.000 0.516 129 R N -0.631 120.033 120.500 0.273 0.000 3.840 129 R HA -0.167 4.250 4.340 0.128 0.000 0.464 129 R C -0.573 175.834 176.300 0.178 0.000 0.986 129 R CA 1.191 57.390 56.100 0.166 0.000 1.305 129 R CB -1.588 28.763 30.300 0.084 0.000 1.950 129 R HN 0.360 nan 8.270 nan 0.000 0.526 130 D N 0.261 120.875 120.400 0.357 0.000 3.216 130 D HA 0.260 4.977 4.640 0.128 0.000 0.348 130 D C -0.454 175.851 176.300 0.008 0.000 1.407 130 D CA -0.239 53.866 54.000 0.175 0.000 0.744 130 D CB 0.288 41.149 40.800 0.102 0.000 1.264 130 D HN 0.150 nan 8.370 nan 0.000 0.543 131 I N 2.466 122.950 120.570 -0.143 0.000 2.494 131 I HA 0.085 4.332 4.170 0.128 0.000 0.289 131 I C 0.617 176.542 176.117 -0.320 0.000 1.106 131 I CA 0.614 61.720 61.300 -0.324 0.000 1.369 131 I CB 0.052 37.931 38.000 -0.203 0.000 1.410 131 I HN 0.039 nan 8.210 nan 0.000 0.523 132 K N 5.831 125.982 120.400 -0.414 0.000 2.522 132 K HA 0.517 4.914 4.320 0.128 0.000 0.275 132 K C -2.811 173.609 176.600 -0.301 0.000 1.006 132 K CA -1.673 54.234 56.287 -0.634 0.000 0.890 132 K CB 1.208 33.015 32.500 -1.155 0.000 1.475 132 K HN -0.106 nan 8.250 nan 0.000 0.441 133 P HA -0.120 nan 4.420 nan 0.000 0.220 133 P C 0.229 177.523 177.300 -0.009 0.000 1.148 133 P CA 1.205 64.300 63.100 -0.009 0.000 0.803 133 P CB 0.164 31.951 31.700 0.145 0.000 0.782 134 E N -0.778 119.374 120.200 -0.081 0.000 2.204 134 E HA -0.123 4.304 4.350 0.128 0.000 0.195 134 E C 1.095 177.622 176.600 -0.122 0.000 0.990 134 E CA 0.907 57.225 56.400 -0.137 0.000 0.821 134 E CB -0.828 28.718 29.700 -0.257 0.000 0.750 134 E HN 0.234 nan 8.360 nan 0.000 0.477 135 N N 0.031 118.641 118.700 -0.149 0.000 2.276 135 N HA 0.124 4.941 4.740 0.128 0.000 0.212 135 N C -0.789 174.633 175.510 -0.147 0.000 1.127 135 N CA 0.176 53.142 53.050 -0.140 0.000 0.834 135 N CB 0.438 38.828 38.487 -0.163 0.000 1.014 135 N HN 0.118 nan 8.380 nan 0.000 0.491 136 L N 1.314 122.460 121.223 -0.127 0.000 2.353 136 L HA 0.441 4.858 4.340 0.128 0.000 0.270 136 L C -0.406 176.396 176.870 -0.114 0.000 1.003 136 L CA -0.363 54.402 54.840 -0.124 0.000 0.862 136 L CB 1.504 43.481 42.059 -0.135 0.000 1.221 136 L HN -0.216 nan 8.230 nan 0.000 0.430 137 L N 3.554 124.726 121.223 -0.085 0.000 2.357 137 L HA 0.483 4.900 4.340 0.128 0.000 0.273 137 L C -0.570 176.251 176.870 -0.082 0.000 1.080 137 L CA -0.888 53.901 54.840 -0.084 0.000 0.803 137 L CB 1.461 43.478 42.059 -0.068 0.000 1.174 137 L HN 0.296 nan 8.230 nan 0.000 0.443 138 L N 1.830 122.998 121.223 -0.092 0.000 2.317 138 L HA 0.342 4.759 4.340 0.128 0.000 0.281 138 L C 0.007 176.847 176.870 -0.050 0.000 1.024 138 L CA -0.471 54.339 54.840 -0.050 0.000 0.810 138 L CB 1.247 43.275 42.059 -0.051 0.000 1.240 138 L HN 0.595 nan 8.230 nan 0.000 0.427 139 D N 2.059 122.454 120.400 -0.008 0.000 2.478 139 D HA 0.077 4.793 4.640 0.128 0.000 0.274 139 D C 0.957 177.257 176.300 -0.000 0.000 1.234 139 D CA -0.208 53.779 54.000 -0.021 0.000 1.069 139 D CB 0.461 41.267 40.800 0.010 0.000 1.113 139 D HN 0.521 nan 8.370 nan 0.000 0.571 140 E N 0.335 120.542 120.200 0.013 0.000 2.118 140 E HA -0.258 4.169 4.350 0.128 0.000 0.195 140 E C 1.064 177.688 176.600 0.039 0.000 0.992 140 E CA 1.147 57.566 56.400 0.032 0.000 0.804 140 E CB -0.543 29.188 29.700 0.051 0.000 0.741 140 E HN 0.551 nan 8.360 nan 0.000 0.458 141 R N 1.042 121.567 120.500 0.042 0.000 2.586 141 R HA 0.108 4.525 4.340 0.128 0.000 0.306 141 R C -0.469 175.866 176.300 0.059 0.000 1.079 141 R CA 0.203 56.328 56.100 0.041 0.000 1.083 141 R CB 0.074 30.393 30.300 0.031 0.000 1.306 141 R HN -0.093 nan 8.270 nan 0.000 0.567 142 D N 0.444 120.893 120.400 0.082 0.000 2.945 142 D HA -0.183 4.534 4.640 0.128 0.000 0.225 142 D C -1.053 175.375 176.300 0.214 0.000 1.158 142 D CA 1.012 55.106 54.000 0.156 0.000 0.805 142 D CB -1.471 39.438 40.800 0.182 0.000 1.098 142 D HN 0.455 nan 8.370 nan 0.000 0.426 143 N N 0.287 119.067 118.700 0.133 0.000 2.497 143 N HA 0.336 5.153 4.740 0.128 0.000 0.271 143 N C 0.350 175.942 175.510 0.137 0.000 1.142 143 N CA -0.437 52.694 53.050 0.136 0.000 0.965 143 N CB 1.238 39.771 38.487 0.077 0.000 1.077 143 N HN 0.243 nan 8.380 nan 0.000 0.462 144 L N 2.023 123.355 121.223 0.181 0.000 2.349 144 L HA 0.351 4.768 4.340 0.128 0.000 0.275 144 L C -0.735 176.184 176.870 0.080 0.000 1.115 144 L CA -0.287 54.623 54.840 0.118 0.000 0.820 144 L CB 0.357 42.517 42.059 0.168 0.000 1.135 144 L HN 0.423 nan 8.230 nan 0.000 0.445 145 K N 6.710 127.133 120.400 0.038 0.000 2.443 145 K HA 0.442 4.839 4.320 0.128 0.000 0.252 145 K C -0.891 175.728 176.600 0.032 0.000 0.933 145 K CA -0.507 55.814 56.287 0.057 0.000 0.792 145 K CB 2.162 34.693 32.500 0.052 0.000 1.185 145 K HN 0.594 nan 8.250 nan 0.000 0.425 146 I N 1.580 122.189 120.570 0.064 0.000 2.556 146 I HA 0.026 4.273 4.170 0.128 0.000 0.284 146 I C 0.817 176.950 176.117 0.026 0.000 1.114 146 I CA 0.254 61.554 61.300 0.000 0.000 1.418 146 I CB 0.903 38.924 38.000 0.034 0.000 1.394 146 I HN 0.527 nan 8.210 nan 0.000 0.552 147 S N 4.634 120.275 115.700 -0.098 0.000 2.600 147 S HA 0.432 4.979 4.470 0.128 0.000 0.300 147 S C -0.741 173.748 174.600 -0.184 0.000 1.087 147 S CA -0.492 57.672 58.200 -0.059 0.000 0.965 147 S CB 1.321 64.500 63.200 -0.036 0.000 1.089 147 S HN 0.775 nan 8.310 nan 0.000 0.496 148 D N 1.090 121.400 120.400 -0.148 0.000 4.353 148 D HA -0.172 4.545 4.640 0.128 0.000 0.242 148 D C -0.697 175.313 176.300 -0.483 0.000 1.063 148 D CA 0.514 54.412 54.000 -0.170 0.000 1.224 148 D CB -1.426 39.314 40.800 -0.100 0.000 0.831 148 D HN 0.489 nan 8.370 nan 0.000 0.405 149 F N 1.059 120.914 119.950 -0.158 0.000 2.645 149 F HA 0.347 4.956 4.527 0.138 0.000 0.300 149 F C 2.336 178.004 175.800 -0.219 0.000 1.115 149 F CA 0.145 57.997 58.000 -0.247 0.000 1.355 149 F CB 0.469 39.380 39.000 -0.147 0.000 1.026 149 F HN 0.414 nan 8.300 nan 0.000 0.536 150 G N 0.366 109.102 108.800 -0.107 0.000 2.485 150 G HA2 -0.210 3.827 3.960 0.128 0.000 0.221 150 G HA3 -0.210 3.827 3.960 0.128 0.000 0.221 150 G C 1.399 176.219 174.900 -0.133 0.000 1.115 150 G CA 0.868 45.897 45.100 -0.119 0.000 0.751 150 G HN 0.432 nan 8.290 nan 0.000 0.567 151 L N -0.084 121.036 121.223 -0.172 0.000 2.766 151 L HA 0.416 4.833 4.340 0.128 0.000 0.242 151 L C 1.578 178.394 176.870 -0.089 0.000 1.136 151 L CA -0.357 54.410 54.840 -0.120 0.000 0.933 151 L CB 0.090 42.087 42.059 -0.103 0.000 1.241 151 L HN 0.205 nan 8.230 nan 0.000 0.522 152 A N 0.408 123.170 122.820 -0.096 0.000 2.475 152 A HA 0.413 4.810 4.320 0.128 0.000 0.239 152 A C 0.323 177.929 177.584 0.037 0.000 1.087 152 A CA 0.759 52.806 52.037 0.017 0.000 0.779 152 A CB 0.538 19.645 19.000 0.178 0.000 1.036 152 A HN 0.177 nan 8.150 nan 0.000 0.506 153 T N -1.122 113.480 114.554 0.081 0.000 2.733 153 T HA 0.435 4.862 4.350 0.128 0.000 0.312 153 T C -1.453 173.319 174.700 0.119 0.000 1.590 153 T CA -0.357 61.779 62.100 0.061 0.000 1.005 153 T CB 0.805 69.696 68.868 0.037 0.000 1.528 153 T HN 0.834 nan 8.240 nan 0.000 0.496 154 V N 4.160 124.115 119.914 0.068 0.000 2.481 154 V HA 0.569 4.766 4.120 0.128 0.000 0.286 154 V C 0.386 176.542 176.094 0.103 0.000 1.042 154 V CA -0.156 62.173 62.300 0.049 0.000 0.928 154 V CB 0.972 32.775 31.823 -0.032 0.000 0.986 154 V HN 0.863 nan 8.190 nan 0.000 0.462 155 F N 2.589 122.535 119.950 -0.006 0.000 2.871 155 F HA 0.560 5.168 4.527 0.136 0.000 0.344 155 F C 0.397 176.199 175.800 0.004 0.000 1.078 155 F CA -0.535 57.453 58.000 -0.019 0.000 1.149 155 F CB 0.345 39.323 39.000 -0.037 0.000 1.087 155 F HN 0.309 nan 8.300 nan 0.000 0.557 156 R N 0.904 121.008 120.500 -0.660 0.000 2.538 156 R HA 0.440 4.857 4.340 0.128 0.000 0.292 156 R C -2.434 173.776 176.300 -0.151 0.000 1.008 156 R CA -0.665 55.205 56.100 -0.384 0.000 0.896 156 R CB 1.934 31.908 30.300 -0.543 0.000 1.187 156 R HN 0.232 nan 8.270 nan 0.000 0.440 157 Y N 2.995 123.185 120.300 -0.183 0.000 2.457 157 Y HA 0.216 4.842 4.550 0.127 0.000 0.343 157 Y C -0.234 175.607 175.900 -0.098 0.000 0.994 157 Y CA -0.784 57.236 58.100 -0.133 0.000 1.031 157 Y CB 1.715 40.115 38.460 -0.100 0.000 1.246 157 Y HN 0.913 nan 8.280 nan 0.000 0.449 158 N N 3.891 122.280 118.700 -0.518 0.000 2.716 158 N HA -0.348 4.469 4.740 0.128 0.000 0.250 158 N C -0.332 175.083 175.510 -0.158 0.000 1.033 158 N CA 0.957 53.822 53.050 -0.308 0.000 0.727 158 N CB -0.918 37.461 38.487 -0.180 0.000 0.950 158 N HN 0.825 nan 8.380 nan 0.000 0.541 159 N N -1.186 117.420 118.700 -0.158 0.000 2.708 159 N HA -0.227 4.590 4.740 0.128 0.000 0.251 159 N C -1.054 174.424 175.510 -0.054 0.000 1.123 159 N CA 1.003 53.994 53.050 -0.098 0.000 0.739 159 N CB -0.127 38.313 38.487 -0.079 0.000 1.113 159 N HN 0.337 nan 8.380 nan 0.000 0.561 160 R N 1.005 121.481 120.500 -0.041 0.000 2.437 160 R HA 0.267 4.684 4.340 0.128 0.000 0.310 160 R C -0.288 176.015 176.300 0.004 0.000 0.955 160 R CA -0.477 55.620 56.100 -0.005 0.000 0.851 160 R CB 1.359 31.665 30.300 0.010 0.000 1.161 160 R HN 0.335 nan 8.270 nan 0.000 0.446 161 E N 3.192 123.414 120.200 0.038 0.000 2.349 161 E HA 0.160 4.587 4.350 0.128 0.000 0.265 161 E C -0.571 176.070 176.600 0.069 0.000 1.064 161 E CA -0.487 55.966 56.400 0.088 0.000 0.886 161 E CB 0.882 30.688 29.700 0.178 0.000 1.036 161 E HN 0.481 nan 8.360 nan 0.000 0.413 162 R N 4.041 124.590 120.500 0.082 0.000 2.628 162 R HA 0.388 4.805 4.340 0.128 0.000 0.288 162 R C -0.862 175.424 176.300 -0.023 0.000 0.980 162 R CA -0.866 55.242 56.100 0.014 0.000 0.891 162 R CB 0.716 31.014 30.300 -0.003 0.000 1.188 162 R HN 0.393 nan 8.270 nan 0.000 0.450 163 L N 3.240 124.378 121.223 -0.141 0.000 2.467 163 L HA 0.243 4.660 4.340 0.128 0.000 0.270 163 L C 0.284 176.975 176.870 -0.299 0.000 1.205 163 L CA -0.520 54.156 54.840 -0.273 0.000 0.828 163 L CB 0.283 42.131 42.059 -0.351 0.000 1.101 163 L HN 0.440 nan 8.230 nan 0.000 0.479 164 L N 2.176 123.114 121.223 -0.475 0.000 2.421 164 L HA 0.314 4.731 4.340 0.128 0.000 0.263 164 L C 0.962 177.339 176.870 -0.822 0.000 1.122 164 L CA -0.281 54.239 54.840 -0.533 0.000 0.804 164 L CB 0.617 42.415 42.059 -0.434 0.000 1.150 164 L HN 0.768 nan 8.230 nan 0.000 0.457 165 N N 0.177 118.595 118.700 -0.470 0.000 2.129 165 N HA 0.000 4.817 4.740 0.128 0.000 0.222 165 N C 0.141 175.593 175.510 -0.096 0.000 1.303 165 N CA -0.410 52.447 53.050 -0.322 0.000 0.897 165 N CB 0.873 39.245 38.487 -0.192 0.000 1.093 165 N HN 0.502 nan 8.380 nan 0.000 0.501 166 K N 1.855 122.224 120.400 -0.052 0.000 2.322 166 K HA 0.210 4.607 4.320 0.128 0.000 0.283 166 K C -0.333 176.358 176.600 0.152 0.000 1.042 166 K CA -0.303 56.005 56.287 0.035 0.000 0.958 166 K CB 0.944 33.448 32.500 0.007 0.000 0.984 166 K HN 0.011 nan 8.250 nan 0.000 0.473 167 M N 5.114 124.793 119.600 0.131 0.000 2.184 167 M HA 0.132 4.689 4.480 0.128 0.000 0.351 167 M C -0.170 176.171 176.300 0.068 0.000 1.395 167 M CA -0.438 54.933 55.300 0.119 0.000 1.117 167 M CB 0.166 32.800 32.600 0.056 0.000 1.708 167 M HN 0.846 nan 8.290 nan 0.000 0.468 168 C N 1.030 120.367 119.300 0.063 0.000 3.336 168 C HA 1.020 5.557 4.460 0.128 0.000 0.339 168 C C 0.371 175.378 174.990 0.028 0.000 1.468 168 C CA 0.098 59.136 59.018 0.034 0.000 1.287 168 C CB 0.924 28.678 27.740 0.023 0.000 1.682 168 C HN 1.145 nan 8.230 nan 0.000 0.451 169 G N 0.523 109.337 108.800 0.024 0.000 2.466 169 G HA2 0.287 4.324 3.960 0.128 0.000 0.218 169 G HA3 0.287 4.324 3.960 0.128 0.000 0.218 169 G C -0.548 174.378 174.900 0.042 0.000 1.237 169 G CA 0.062 45.182 45.100 0.035 0.000 0.954 169 G HN 1.758 nan 8.290 nan 0.000 0.580 170 T N 1.311 115.917 114.554 0.086 0.000 2.890 170 T HA 0.478 4.905 4.350 0.128 0.000 0.295 170 T C 1.230 176.048 174.700 0.197 0.000 0.993 170 T CA -0.422 61.757 62.100 0.131 0.000 0.979 170 T CB 1.609 70.561 68.868 0.140 0.000 0.967 170 T HN 0.605 nan 8.240 nan 0.000 0.441 171 L N 4.789 126.087 121.223 0.125 0.000 2.021 171 L HA -0.032 4.385 4.340 0.128 0.000 0.215 171 L C -0.620 176.328 176.870 0.129 0.000 1.074 171 L CA 1.853 56.748 54.840 0.091 0.000 0.760 171 L CB -1.612 40.479 42.059 0.053 0.000 0.889 171 L HN 0.463 nan 8.230 nan 0.000 0.433 172 P HA -0.143 nan 4.420 nan 0.000 0.225 172 P C 0.962 178.197 177.300 -0.108 0.000 1.148 172 P CA 1.327 64.424 63.100 -0.006 0.000 0.779 172 P CB -0.097 31.485 31.700 -0.195 0.000 0.780 173 Y N -2.098 118.305 120.300 0.171 0.000 2.462 173 Y HA 0.156 4.686 4.550 -0.035 0.000 0.261 173 Y C 1.344 177.429 175.900 0.308 0.000 1.146 173 Y CA -0.226 58.002 58.100 0.214 0.000 1.283 173 Y CB 0.011 38.541 38.460 0.116 0.000 1.090 173 Y HN -0.260 nan 8.280 nan 0.000 0.526 174 V N 0.760 120.844 119.914 0.283 0.000 2.953 174 V HA 0.594 4.791 4.120 0.128 0.000 0.304 174 V C 0.222 176.148 176.094 -0.280 0.000 1.073 174 V CA -0.842 61.487 62.300 0.048 0.000 1.064 174 V CB 1.126 32.931 31.823 -0.030 0.000 1.047 174 V HN 0.177 nan 8.190 nan 0.000 0.478 175 A N 6.381 128.866 122.820 -0.559 0.000 2.304 175 A HA 0.639 5.036 4.320 0.128 0.000 0.301 175 A C -1.339 175.677 177.584 -0.946 0.000 1.132 175 A CA -1.408 49.890 52.037 -1.232 0.000 0.819 175 A CB 0.691 19.195 19.000 -0.826 0.000 1.094 175 A HN 0.696 nan 8.150 nan 0.000 0.492 176 P HA -0.240 nan 4.420 nan 0.000 0.217 176 P C 0.942 177.961 177.300 -0.469 0.000 1.148 176 P CA 1.699 64.377 63.100 -0.703 0.000 0.828 176 P CB 0.149 31.486 31.700 -0.606 0.000 0.783 177 E N 0.343 120.267 120.200 -0.461 0.000 2.216 177 E HA -0.120 4.307 4.350 0.128 0.000 0.192 177 E C 1.989 178.318 176.600 -0.451 0.000 0.988 177 E CA 0.668 56.877 56.400 -0.319 0.000 0.834 177 E CB -1.198 28.383 29.700 -0.199 0.000 0.772 177 E HN 0.162 nan 8.360 nan 0.000 0.479 178 L N 1.333 122.119 121.223 -0.727 0.000 2.141 178 L HA -0.049 4.368 4.340 0.128 0.000 0.209 178 L C 2.155 178.798 176.870 -0.379 0.000 1.094 178 L CA 1.408 55.692 54.840 -0.926 0.000 0.763 178 L CB -1.094 40.350 42.059 -1.025 0.000 0.908 178 L HN 0.104 nan 8.230 nan 0.000 0.437 179 L N -0.533 120.503 121.223 -0.312 0.000 2.056 179 L HA -0.152 4.265 4.340 0.128 0.000 0.207 179 L C 2.532 179.329 176.870 -0.123 0.000 1.078 179 L CA 1.491 56.218 54.840 -0.189 0.000 0.749 179 L CB -0.523 41.412 42.059 -0.208 0.000 0.901 179 L HN 0.258 nan 8.230 nan 0.000 0.433 180 K N -0.853 119.468 120.400 -0.132 0.000 2.323 180 K HA 0.136 4.533 4.320 0.128 0.000 0.197 180 K C 0.508 177.100 176.600 -0.014 0.000 1.043 180 K CA 0.158 56.403 56.287 -0.070 0.000 0.997 180 K CB 0.505 32.958 32.500 -0.080 0.000 0.807 180 K HN 0.185 nan 8.250 nan 0.000 0.497 181 R N -0.506 120.012 120.500 0.030 0.000 2.892 181 R HA 0.330 4.747 4.340 0.128 0.000 0.265 181 R C 0.634 177.021 176.300 0.145 0.000 1.025 181 R CA -0.545 55.609 56.100 0.090 0.000 0.982 181 R CB 1.390 31.773 30.300 0.137 0.000 1.185 181 R HN -0.091 nan 8.270 nan 0.000 0.484 182 R N 0.393 120.944 120.500 0.085 0.000 2.156 182 R HA 0.098 4.515 4.340 0.128 0.000 0.207 182 R C -0.345 175.943 176.300 -0.021 0.000 1.040 182 R CA 0.971 57.095 56.100 0.041 0.000 1.013 182 R CB 0.633 30.933 30.300 -0.000 0.000 0.931 182 R HN 0.554 nan 8.270 nan 0.000 0.465 183 E N -0.425 119.749 120.200 -0.045 0.000 2.314 183 E HA 0.314 4.741 4.350 0.128 0.000 0.272 183 E C -1.547 174.978 176.600 -0.125 0.000 0.884 183 E CA -0.838 55.414 56.400 -0.247 0.000 0.753 183 E CB 1.991 31.550 29.700 -0.235 0.000 1.213 183 E HN 0.069 nan 8.360 nan 0.000 0.432 184 F N -1.843 118.041 119.950 -0.109 0.000 2.664 184 F HA 0.490 5.099 4.527 0.136 0.000 0.317 184 F C -0.344 175.362 175.800 -0.156 0.000 1.108 184 F CA -1.215 56.725 58.000 -0.100 0.000 0.957 184 F CB 0.829 39.795 39.000 -0.056 0.000 1.365 184 F HN 0.293 nan 8.300 nan 0.000 0.475 185 H N 0.798 119.960 119.070 0.154 0.000 2.582 185 H HA 0.436 5.068 4.556 0.126 0.000 0.345 185 H C 0.634 175.992 175.328 0.050 0.000 1.104 185 H CA 0.483 56.561 56.048 0.049 0.000 1.390 185 H CB 2.028 31.813 29.762 0.040 0.000 1.461 185 H HN 0.934 nan 8.280 nan 0.000 0.551 186 A N 3.677 126.466 122.820 -0.051 0.000 1.898 186 A HA -0.132 4.264 4.320 0.128 0.000 0.216 186 A C 2.107 179.493 177.584 -0.330 0.000 1.181 186 A CA 1.228 53.114 52.037 -0.251 0.000 0.620 186 A CB -0.204 18.420 19.000 -0.626 0.000 0.819 186 A HN 0.808 nan 8.150 nan 0.000 0.442 187 E N -0.316 119.602 120.200 -0.470 0.000 2.017 187 E HA -0.159 4.268 4.350 0.128 0.000 0.193 187 E C -0.545 176.092 176.600 0.062 0.000 0.997 187 E CA 1.505 57.730 56.400 -0.291 0.000 0.804 187 E CB -1.076 28.494 29.700 -0.215 0.000 0.757 187 E HN 0.432 nan 8.360 nan 0.000 0.448 188 P HA -0.164 nan 4.420 nan 0.000 0.217 188 P C 1.416 178.825 177.300 0.181 0.000 1.148 188 P CA 1.046 64.234 63.100 0.147 0.000 0.828 188 P CB 0.034 31.813 31.700 0.132 0.000 0.783 189 V N -0.028 119.959 119.914 0.122 0.000 2.427 189 V HA -0.207 3.990 4.120 0.128 0.000 0.248 189 V C 1.923 178.134 176.094 0.195 0.000 1.051 189 V CA 2.059 64.420 62.300 0.102 0.000 1.048 189 V CB -1.158 30.670 31.823 0.008 0.000 0.666 189 V HN 0.079 nan 8.190 nan 0.000 0.456 190 D N -0.121 120.390 120.400 0.185 0.000 2.144 190 D HA -0.097 4.619 4.640 0.128 0.000 0.200 190 D C 2.161 178.587 176.300 0.210 0.000 0.978 190 D CA 0.926 55.055 54.000 0.214 0.000 0.833 190 D CB -0.181 40.806 40.800 0.312 0.000 0.961 190 D HN 0.266 nan 8.370 nan 0.000 0.470 191 V N 0.764 120.816 119.914 0.229 0.000 2.255 191 V HA -0.219 3.978 4.120 0.128 0.000 0.247 191 V C 2.198 178.450 176.094 0.264 0.000 1.051 191 V CA 1.481 63.908 62.300 0.212 0.000 1.018 191 V CB -0.534 31.410 31.823 0.201 0.000 0.641 191 V HN 0.416 nan 8.190 nan 0.000 0.445 192 W N 1.715 123.091 121.300 0.126 0.000 2.317 192 W HA -0.293 4.479 4.660 0.186 0.000 0.318 192 W C 2.836 179.444 176.519 0.147 0.000 1.227 192 W CA 3.028 60.455 57.345 0.137 0.000 1.269 192 W CB -0.729 28.798 29.460 0.113 0.000 1.155 192 W HN 0.522 nan 8.180 nan 0.000 0.484 193 S N 0.321 116.291 115.700 0.450 0.000 2.370 193 S HA -0.258 4.289 4.470 0.128 0.000 0.226 193 S C 2.045 176.781 174.600 0.226 0.000 1.033 193 S CA 1.686 60.101 58.200 0.358 0.000 1.011 193 S CB -1.390 62.000 63.200 0.317 0.000 0.852 193 S HN 0.306 nan 8.310 nan 0.000 0.457 194 C N 2.147 121.559 119.300 0.187 0.000 2.398 194 C HA 0.017 4.554 4.460 0.128 0.000 0.276 194 C C 3.122 178.280 174.990 0.280 0.000 1.222 194 C CA 0.633 59.783 59.018 0.219 0.000 1.746 194 C CB -2.010 25.830 27.740 0.167 0.000 2.039 194 C HN 0.785 nan 8.230 nan 0.000 0.470 195 G N 0.827 109.707 108.800 0.133 0.000 2.446 195 G HA2 -0.164 3.873 3.960 0.128 0.000 0.217 195 G HA3 -0.164 3.873 3.960 0.128 0.000 0.217 195 G C 1.360 176.155 174.900 -0.176 0.000 1.168 195 G CA 0.899 45.969 45.100 -0.051 0.000 0.771 195 G HN 0.400 nan 8.290 nan 0.000 0.551 196 I N 1.031 121.467 120.570 -0.223 0.000 2.194 196 I HA -0.148 4.099 4.170 0.128 0.000 0.246 196 I C 2.959 179.019 176.117 -0.095 0.000 1.093 196 I CA 0.797 61.945 61.300 -0.253 0.000 1.355 196 I CB -1.270 36.593 38.000 -0.229 0.000 1.046 196 I HN 0.042 nan 8.210 nan 0.000 0.413 197 V N 0.707 120.677 119.914 0.093 0.000 2.343 197 V HA -0.250 3.947 4.120 0.128 0.000 0.247 197 V C 2.614 178.729 176.094 0.035 0.000 1.051 197 V CA 1.268 63.647 62.300 0.132 0.000 1.036 197 V CB -0.462 31.466 31.823 0.174 0.000 0.654 197 V HN 0.357 nan 8.190 nan 0.000 0.451 198 L N -0.312 120.911 121.223 0.001 0.000 2.013 198 L HA -0.249 4.168 4.340 0.128 0.000 0.212 198 L C 2.627 179.359 176.870 -0.230 0.000 1.073 198 L CA 2.364 57.099 54.840 -0.176 0.000 0.753 198 L CB -0.583 41.209 42.059 -0.445 0.000 0.890 198 L HN 0.397 nan 8.230 nan 0.000 0.432 199 T N -0.280 114.118 114.554 -0.261 0.000 2.652 199 T HA -0.209 4.218 4.350 0.128 0.000 0.267 199 T C 1.887 176.402 174.700 -0.308 0.000 1.039 199 T CA 1.343 63.245 62.100 -0.329 0.000 1.153 199 T CB -0.344 68.256 68.868 -0.448 0.000 0.863 199 T HN 0.540 nan 8.240 nan 0.000 0.428 200 A N 1.779 124.449 122.820 -0.252 0.000 1.884 200 A HA -0.207 4.189 4.320 0.128 0.000 0.219 200 A C 2.339 179.832 177.584 -0.151 0.000 1.197 200 A CA 2.163 54.088 52.037 -0.187 0.000 0.637 200 A CB -0.850 18.104 19.000 -0.076 0.000 0.827 200 A HN 0.510 nan 8.150 nan 0.000 0.450 201 M N -1.191 118.350 119.600 -0.100 0.000 2.279 201 M HA -0.032 4.525 4.480 0.128 0.000 0.264 201 M C 1.603 177.851 176.300 -0.086 0.000 1.062 201 M CA 1.106 56.370 55.300 -0.059 0.000 1.099 201 M CB -0.278 32.340 32.600 0.030 0.000 1.394 201 M HN 0.362 nan 8.290 nan 0.000 0.426 202 L N -1.525 119.610 121.223 -0.147 0.000 2.590 202 L HA 0.178 4.595 4.340 0.128 0.000 0.227 202 L C 1.895 178.668 176.870 -0.162 0.000 1.099 202 L CA 0.040 54.789 54.840 -0.152 0.000 0.872 202 L CB 0.009 41.938 42.059 -0.218 0.000 1.088 202 L HN 0.199 nan 8.230 nan 0.000 0.479 203 A N -1.470 121.231 122.820 -0.197 0.000 2.263 203 A HA 0.469 4.866 4.320 0.128 0.000 0.200 203 A C 1.510 178.970 177.584 -0.208 0.000 1.428 203 A CA 0.649 52.553 52.037 -0.222 0.000 1.050 203 A CB 0.476 19.280 19.000 -0.326 0.000 1.226 203 A HN 0.282 nan 8.150 nan 0.000 0.501 204 G N 0.383 109.061 108.800 -0.202 0.000 2.148 204 G HA2 -0.219 3.818 3.960 0.128 0.000 0.254 204 G HA3 -0.219 3.818 3.960 0.128 0.000 0.254 204 G C -0.120 174.659 174.900 -0.201 0.000 0.981 204 G CA 0.901 45.890 45.100 -0.186 0.000 0.670 204 G HN 1.341 nan 8.290 nan 0.000 0.528 205 E N -0.822 119.228 120.200 -0.250 0.000 2.408 205 E HA 0.726 5.153 4.350 0.128 0.000 0.275 205 E C -0.898 175.491 176.600 -0.351 0.000 0.935 205 E CA -1.460 54.783 56.400 -0.261 0.000 0.775 205 E CB 1.182 30.730 29.700 -0.253 0.000 1.277 205 E HN 0.004 nan 8.360 nan 0.000 0.455 206 L N 2.746 123.769 121.223 -0.333 0.000 2.326 206 L HA 0.281 4.698 4.340 0.128 0.000 0.278 206 L C -1.349 175.183 176.870 -0.565 0.000 1.092 206 L CA -2.506 52.057 54.840 -0.462 0.000 0.810 206 L CB 0.367 42.199 42.059 -0.378 0.000 1.153 206 L HN 0.658 nan 8.230 nan 0.000 0.439 207 P HA -0.038 nan 4.420 nan 0.000 0.229 207 P C -0.863 176.214 177.300 -0.372 0.000 1.160 207 P CA 0.760 63.355 63.100 -0.842 0.000 0.777 207 P CB 0.249 31.156 31.700 -1.322 0.000 0.814 208 W N -2.449 118.801 121.300 -0.083 0.000 3.057 208 W HA 0.373 5.127 4.660 0.156 0.000 0.328 208 W C -0.201 176.292 176.519 -0.044 0.000 1.232 208 W CA -0.819 56.522 57.345 -0.007 0.000 1.187 208 W CB -0.489 29.035 29.460 0.107 0.000 1.417 208 W HN -0.445 nan 8.180 nan 0.000 0.569 209 D N 0.539 121.118 120.400 0.298 0.000 2.305 209 D HA -0.021 4.695 4.640 0.128 0.000 0.206 209 D C 0.179 176.585 176.300 0.177 0.000 0.974 209 D CA 1.106 55.202 54.000 0.160 0.000 0.871 209 D CB 0.520 41.379 40.800 0.098 0.000 0.947 209 D HN 0.516 nan 8.370 nan 0.000 0.516 210 Q N -0.854 119.075 119.800 0.215 0.000 2.617 210 Q HA 0.269 4.686 4.340 0.128 0.000 0.270 210 Q C -3.135 172.701 176.000 -0.272 0.000 0.967 210 Q CA -1.543 54.290 55.803 0.049 0.000 0.887 210 Q CB 1.700 30.419 28.738 -0.031 0.000 1.516 210 Q HN -0.266 nan 8.270 nan 0.000 0.395 211 P HA 0.073 nan 4.420 nan 0.000 0.235 211 P C -0.862 175.813 177.300 -1.043 0.000 1.765 211 P CA 0.204 62.406 63.100 -1.496 0.000 1.034 211 P CB -0.126 30.724 31.700 -1.415 0.000 1.984 212 S N 1.046 116.436 115.700 -0.517 0.000 2.475 212 S HA 0.191 4.738 4.470 0.128 0.000 0.298 212 S C 1.043 175.662 174.600 0.031 0.000 1.119 212 S CA -0.656 57.430 58.200 -0.191 0.000 1.085 212 S CB 1.315 64.451 63.200 -0.108 0.000 1.028 212 S HN 0.196 nan 8.310 nan 0.000 0.489 213 D N 2.313 122.756 120.400 0.071 0.000 2.203 213 D HA -0.145 4.572 4.640 0.128 0.000 0.199 213 D C 1.944 178.278 176.300 0.056 0.000 0.997 213 D CA 1.745 55.798 54.000 0.088 0.000 0.863 213 D CB -0.327 40.499 40.800 0.043 0.000 0.928 213 D HN 0.648 nan 8.370 nan 0.000 0.458 214 S N -0.938 114.779 115.700 0.028 0.000 2.555 214 S HA -0.060 4.487 4.470 0.128 0.000 0.230 214 S C 0.977 175.603 174.600 0.042 0.000 0.978 214 S CA -0.303 57.912 58.200 0.025 0.000 0.934 214 S CB -0.351 62.854 63.200 0.007 0.000 0.766 214 S HN 0.240 nan 8.310 nan 0.000 0.533 215 C N 2.151 121.489 119.300 0.063 0.000 2.264 215 C HA 0.528 5.065 4.460 0.128 0.000 0.324 215 C C 1.615 176.687 174.990 0.136 0.000 1.267 215 C CA -0.662 58.412 59.018 0.093 0.000 1.618 215 C CB 0.776 28.566 27.740 0.084 0.000 2.278 215 C HN 0.662 nan 8.230 nan 0.000 0.499 216 Q N 2.958 122.832 119.800 0.123 0.000 2.002 216 Q HA -0.178 4.239 4.340 0.128 0.000 0.204 216 Q C 1.691 177.790 176.000 0.164 0.000 0.988 216 Q CA 2.429 58.302 55.803 0.117 0.000 0.843 216 Q CB -0.041 28.755 28.738 0.097 0.000 0.908 216 Q HN 0.869 nan 8.270 nan 0.000 0.420 217 E N -1.036 119.298 120.200 0.223 0.000 2.118 217 E HA -0.195 4.232 4.350 0.128 0.000 0.195 217 E C 1.654 178.539 176.600 0.474 0.000 0.992 217 E CA 1.315 57.911 56.400 0.327 0.000 0.804 217 E CB -0.432 29.475 29.700 0.346 0.000 0.741 217 E HN 0.485 nan 8.360 nan 0.000 0.458 218 Y N 0.674 121.111 120.300 0.228 0.000 2.242 218 Y HA -0.154 4.469 4.550 0.122 0.000 0.291 218 Y C 2.214 178.156 175.900 0.069 0.000 1.137 218 Y CA 1.361 59.445 58.100 -0.028 0.000 1.181 218 Y CB -0.217 37.935 38.460 -0.514 0.000 0.989 218 Y HN -0.069 nan 8.280 nan 0.000 0.527 219 S N 0.132 115.834 115.700 0.003 0.000 2.383 219 S HA -0.170 4.377 4.470 0.128 0.000 0.227 219 S C 1.476 176.046 174.600 -0.050 0.000 1.026 219 S CA 1.383 59.538 58.200 -0.075 0.000 0.981 219 S CB -0.318 62.884 63.200 0.002 0.000 0.818 219 S HN 0.544 nan 8.310 nan 0.000 0.472 220 D N 0.292 120.728 120.400 0.060 0.000 2.219 220 D HA -0.099 4.618 4.640 0.128 0.000 0.205 220 D C 1.454 177.802 176.300 0.081 0.000 0.970 220 D CA 0.518 54.559 54.000 0.069 0.000 0.851 220 D CB -0.218 40.653 40.800 0.118 0.000 0.943 220 D HN 0.584 nan 8.370 nan 0.000 0.488 221 W N 2.147 123.426 121.300 -0.035 0.000 2.409 221 W HA -0.085 4.681 4.660 0.176 0.000 0.299 221 W C 1.437 177.826 176.519 -0.218 0.000 1.203 221 W CA 0.689 57.962 57.345 -0.119 0.000 1.298 221 W CB 0.077 29.613 29.460 0.127 0.000 1.127 221 W HN -0.091 nan 8.180 nan 0.000 0.528 222 K N 0.603 120.762 120.400 -0.401 0.000 2.211 222 K HA -0.169 4.228 4.320 0.128 0.000 0.203 222 K C 1.460 177.857 176.600 -0.338 0.000 1.050 222 K CA 1.395 57.415 56.287 -0.445 0.000 0.945 222 K CB -0.314 31.963 32.500 -0.371 0.000 0.732 222 K HN 0.207 nan 8.250 nan 0.000 0.451 223 E N 0.791 120.845 120.200 -0.243 0.000 2.494 223 E HA -0.016 4.411 4.350 0.128 0.000 0.193 223 E C -0.445 176.039 176.600 -0.193 0.000 1.074 223 E CA 0.000 56.296 56.400 -0.174 0.000 0.867 223 E CB 0.076 29.723 29.700 -0.089 0.000 0.924 223 E HN 0.122 nan 8.360 nan 0.000 0.502 224 K N -0.037 120.170 120.400 -0.322 0.000 3.209 224 K HA -0.234 4.162 4.320 0.128 0.000 0.289 224 K C -0.526 175.974 176.600 -0.168 0.000 1.191 224 K CA 0.632 56.726 56.287 -0.321 0.000 0.851 224 K CB -1.393 30.931 32.500 -0.294 0.000 1.242 224 K HN 0.078 nan 8.250 nan 0.000 0.480 225 K N 1.722 122.027 120.400 -0.158 0.000 2.408 225 K HA -0.006 4.391 4.320 0.128 0.000 0.231 225 K C 1.096 177.522 176.600 -0.290 0.000 1.261 225 K CA 0.669 56.790 56.287 -0.275 0.000 1.193 225 K CB -0.188 32.078 32.500 -0.390 0.000 1.431 225 K HN 0.277 nan 8.250 nan 0.000 0.243 226 T N -2.272 112.244 114.554 -0.065 0.000 3.272 226 T HA -0.050 4.376 4.350 0.128 0.000 0.250 226 T C 1.230 176.042 174.700 0.187 0.000 1.082 226 T CA -0.119 62.051 62.100 0.117 0.000 0.968 226 T CB -0.392 68.554 68.868 0.130 0.000 1.015 226 T HN 0.530 nan 8.240 nan 0.000 0.563 227 Y N 0.432 120.839 120.300 0.179 0.000 2.517 227 Y HA 0.554 5.185 4.550 0.134 0.000 0.281 227 Y C 0.385 176.363 175.900 0.130 0.000 1.125 227 Y CA -1.428 56.748 58.100 0.126 0.000 1.283 227 Y CB -0.558 37.949 38.460 0.079 0.000 1.042 227 Y HN 0.148 nan 8.280 nan 0.000 0.547 228 L N 2.757 123.937 121.223 -0.072 0.000 2.399 228 L HA 0.243 4.660 4.340 0.128 0.000 0.265 228 L C 0.423 177.313 176.870 0.034 0.000 1.089 228 L CA -0.800 54.054 54.840 0.023 0.000 0.802 228 L CB 0.845 42.864 42.059 -0.066 0.000 1.180 228 L HN 0.306 nan 8.230 nan 0.000 0.454 229 N N 1.491 120.155 118.700 -0.059 0.000 2.408 229 N HA 0.210 5.027 4.740 0.128 0.000 0.260 229 N C -2.128 173.089 175.510 -0.488 0.000 1.242 229 N CA -1.400 51.510 53.050 -0.233 0.000 0.959 229 N CB 0.630 39.002 38.487 -0.192 0.000 1.201 229 N HN 0.394 nan 8.380 nan 0.000 0.511 230 P HA -0.037 nan 4.420 nan 0.000 0.242 230 P C 0.245 177.173 177.300 -0.620 0.000 1.197 230 P CA 0.515 63.186 63.100 -0.716 0.000 0.765 230 P CB -0.172 31.014 31.700 -0.856 0.000 0.936 231 W N 2.682 123.911 121.300 -0.118 0.000 2.388 231 W HA -0.084 4.630 4.660 0.091 0.000 0.294 231 W C 2.342 178.827 176.519 -0.056 0.000 1.212 231 W CA 0.855 58.148 57.345 -0.087 0.000 1.271 231 W CB -0.947 28.521 29.460 0.013 0.000 1.126 231 W HN 0.030 nan 8.180 nan 0.000 0.535 232 K N 1.125 121.588 120.400 0.105 0.000 2.280 232 K HA -0.069 4.328 4.320 0.128 0.000 0.202 232 K C 1.481 178.096 176.600 0.025 0.000 1.047 232 K CA 1.270 57.609 56.287 0.087 0.000 0.942 232 K CB -0.448 32.105 32.500 0.089 0.000 0.739 232 K HN 0.144 nan 8.250 nan 0.000 0.457 233 K N 0.486 120.866 120.400 -0.034 0.000 2.486 233 K HA 0.116 4.513 4.320 0.128 0.000 0.194 233 K C 1.655 178.218 176.600 -0.062 0.000 1.033 233 K CA 0.415 56.663 56.287 -0.064 0.000 1.004 233 K CB 0.090 32.519 32.500 -0.118 0.000 0.798 233 K HN 0.231 nan 8.250 nan 0.000 0.495 234 I N -0.226 120.319 120.570 -0.041 0.000 2.685 234 I HA -0.030 4.217 4.170 0.128 0.000 0.251 234 I C -0.275 175.797 176.117 -0.075 0.000 1.102 234 I CA 0.205 61.459 61.300 -0.076 0.000 1.442 234 I CB 0.310 38.266 38.000 -0.073 0.000 1.194 234 I HN 0.144 nan 8.210 nan 0.000 0.448 235 D N -1.062 119.321 120.400 -0.028 0.000 10.625 235 D HA -0.164 4.553 4.640 0.128 0.000 0.295 235 D C 0.843 177.118 176.300 -0.042 0.000 3.067 235 D CA 0.618 54.601 54.000 -0.028 0.000 2.855 235 D CB 0.087 40.864 40.800 -0.038 0.000 1.161 235 D HN 0.217 nan 8.370 nan 0.000 0.906 236 S N 2.149 117.850 115.700 0.002 0.000 2.406 236 S HA 0.033 4.580 4.470 0.128 0.000 0.228 236 S C 2.060 176.669 174.600 0.014 0.000 1.020 236 S CA 1.469 59.683 58.200 0.024 0.000 0.965 236 S CB -0.134 63.090 63.200 0.040 0.000 0.798 236 S HN 0.765 nan 8.310 nan 0.000 0.488 237 A N 3.414 126.244 122.820 0.016 0.000 1.841 237 A HA 0.141 4.538 4.320 0.128 0.000 0.214 237 A C 0.317 177.845 177.584 -0.094 0.000 1.195 237 A CA 1.266 53.341 52.037 0.064 0.000 0.611 237 A CB -1.688 17.452 19.000 0.232 0.000 0.835 237 A HN 0.580 nan 8.150 nan 0.000 0.443 238 P HA -0.140 nan 4.420 nan 0.000 0.218 238 P C 1.712 178.742 177.300 -0.451 0.000 1.149 238 P CA 0.764 63.286 63.100 -0.962 0.000 0.817 238 P CB -0.157 30.662 31.700 -1.468 0.000 0.785 239 L N -0.727 120.353 121.223 -0.239 0.000 2.141 239 L HA -0.083 4.334 4.340 0.128 0.000 0.209 239 L C 2.310 179.178 176.870 -0.003 0.000 1.094 239 L CA 1.562 56.339 54.840 -0.105 0.000 0.763 239 L CB -0.787 41.272 42.059 0.001 0.000 0.908 239 L HN -0.054 nan 8.230 nan 0.000 0.437 240 A N -0.068 122.785 122.820 0.054 0.000 1.933 240 A HA -0.253 4.144 4.320 0.128 0.000 0.218 240 A C 2.106 179.757 177.584 0.110 0.000 1.175 240 A CA 1.699 53.818 52.037 0.135 0.000 0.628 240 A CB -0.633 18.426 19.000 0.098 0.000 0.814 240 A HN 0.443 nan 8.150 nan 0.000 0.444 241 L N -0.725 120.524 121.223 0.043 0.000 2.005 241 L HA -0.091 4.326 4.340 0.128 0.000 0.207 241 L C 2.101 178.977 176.870 0.010 0.000 1.072 241 L CA 1.615 56.488 54.840 0.055 0.000 0.744 241 L CB -0.704 41.398 42.059 0.072 0.000 0.895 241 L HN 0.230 nan 8.230 nan 0.000 0.433 242 L N -0.204 120.960 121.223 -0.098 0.000 2.013 242 L HA -0.287 4.130 4.340 0.128 0.000 0.212 242 L C 2.604 179.479 176.870 0.007 0.000 1.073 242 L CA 2.038 56.797 54.840 -0.135 0.000 0.753 242 L CB -1.662 40.250 42.059 -0.245 0.000 0.890 242 L HN 0.464 nan 8.230 nan 0.000 0.432 243 H N -0.762 118.385 119.070 0.128 0.000 2.431 243 H HA -0.186 4.453 4.556 0.139 0.000 0.297 243 H C 2.035 177.405 175.328 0.070 0.000 1.115 243 H CA 1.681 57.785 56.048 0.093 0.000 1.277 243 H CB 0.129 29.858 29.762 -0.055 0.000 1.372 243 H HN 0.335 nan 8.280 nan 0.000 0.516 244 K N -0.448 120.056 120.400 0.173 0.000 2.314 244 K HA 0.062 4.459 4.320 0.128 0.000 0.198 244 K C 1.650 178.332 176.600 0.136 0.000 1.045 244 K CA 0.521 56.890 56.287 0.136 0.000 0.988 244 K CB 0.508 33.077 32.500 0.114 0.000 0.783 244 K HN 0.258 nan 8.250 nan 0.000 0.484 245 I N 0.787 121.423 120.570 0.109 0.000 2.429 245 I HA -0.119 4.128 4.170 0.128 0.000 0.247 245 I C 0.896 177.053 176.117 0.066 0.000 1.099 245 I CA 0.731 62.086 61.300 0.091 0.000 1.422 245 I CB 0.234 38.255 38.000 0.036 0.000 1.112 245 I HN -0.025 nan 8.210 nan 0.000 0.430 246 L N 1.979 123.200 121.223 -0.003 0.000 2.727 246 L HA 0.208 4.625 4.340 0.128 0.000 0.237 246 L C -0.465 176.673 176.870 0.446 0.000 1.370 246 L CA -0.328 54.438 54.840 -0.124 0.000 1.248 246 L CB -0.394 41.435 42.059 -0.383 0.000 1.556 246 L HN -0.061 nan 8.230 nan 0.000 0.420 247 V N 0.466 120.645 119.914 0.443 0.000 2.509 247 V HA 0.064 4.261 4.120 0.128 0.000 0.284 247 V C 1.282 177.662 176.094 0.477 0.000 1.047 247 V CA -0.164 62.360 62.300 0.373 0.000 0.952 247 V CB 2.187 34.148 31.823 0.231 0.000 0.988 247 V HN 0.532 nan 8.190 nan 0.000 0.469 248 E N 3.555 123.961 120.200 0.343 0.000 2.076 248 E HA -0.098 4.329 4.350 0.128 0.000 0.190 248 E C 0.972 177.653 176.600 0.135 0.000 0.979 248 E CA 0.261 56.819 56.400 0.264 0.000 0.807 248 E CB 0.127 29.949 29.700 0.202 0.000 0.761 248 E HN 0.743 nan 8.360 nan 0.000 0.454 249 N N 1.302 120.072 118.700 0.116 0.000 2.420 249 N HA 0.008 4.825 4.740 0.128 0.000 0.262 249 N C -2.054 173.517 175.510 0.102 0.000 1.144 249 N CA -1.620 51.480 53.050 0.082 0.000 0.952 249 N CB 1.332 39.857 38.487 0.063 0.000 1.081 249 N HN -0.102 nan 8.380 nan 0.000 0.480 250 P HA -0.062 nan 4.420 nan 0.000 0.223 250 P C 0.475 177.829 177.300 0.090 0.000 1.144 250 P CA 1.020 64.184 63.100 0.106 0.000 0.783 250 P CB 0.256 32.020 31.700 0.105 0.000 0.771 251 S N -0.705 115.038 115.700 0.072 0.000 2.470 251 S HA 0.119 4.665 4.470 0.128 0.000 0.225 251 S C 1.909 176.537 174.600 0.047 0.000 1.006 251 S CA 0.810 59.035 58.200 0.043 0.000 0.934 251 S CB -0.384 62.839 63.200 0.039 0.000 0.778 251 S HN 0.182 nan 8.310 nan 0.000 0.517 252 A N 1.177 124.035 122.820 0.064 0.000 2.220 252 A HA 0.249 4.646 4.320 0.128 0.000 0.211 252 A C 1.075 178.709 177.584 0.084 0.000 1.176 252 A CA -0.218 51.856 52.037 0.063 0.000 0.834 252 A CB -0.098 18.937 19.000 0.058 0.000 0.868 252 A HN 0.330 nan 8.150 nan 0.000 0.488 253 R N 0.599 121.167 120.500 0.113 0.000 2.489 253 R HA 0.266 4.683 4.340 0.128 0.000 0.287 253 R C -0.059 176.312 176.300 0.118 0.000 1.053 253 R CA -0.241 55.948 56.100 0.147 0.000 1.036 253 R CB 0.102 30.523 30.300 0.201 0.000 0.966 253 R HN 0.431 nan 8.270 nan 0.000 0.432 254 I N 3.567 124.208 120.570 0.117 0.000 2.932 254 I HA -0.104 4.143 4.170 0.128 0.000 0.295 254 I C 0.424 176.597 176.117 0.094 0.000 1.227 254 I CA 0.853 62.211 61.300 0.096 0.000 1.429 254 I CB 0.721 38.781 38.000 0.100 0.000 1.339 254 I HN 0.821 nan 8.210 nan 0.000 0.589 255 T N 4.092 118.688 114.554 0.070 0.000 2.936 255 T HA 0.397 4.824 4.350 0.128 0.000 0.282 255 T C 1.313 176.040 174.700 0.045 0.000 1.003 255 T CA -0.728 61.411 62.100 0.067 0.000 1.005 255 T CB 1.413 70.314 68.868 0.054 0.000 1.097 255 T HN 0.526 nan 8.240 nan 0.000 0.532 256 I N 1.048 121.642 120.570 0.039 0.000 2.163 256 I HA -0.062 4.185 4.170 0.128 0.000 0.243 256 I C -0.709 175.384 176.117 -0.039 0.000 1.085 256 I CA 1.088 62.380 61.300 -0.013 0.000 1.347 256 I CB -1.292 36.689 38.000 -0.031 0.000 1.044 256 I HN 0.528 nan 8.210 nan 0.000 0.408 257 P HA -0.171 nan 4.420 nan 0.000 0.217 257 P C 0.922 178.207 177.300 -0.025 0.000 1.148 257 P CA 1.528 64.619 63.100 -0.014 0.000 0.828 257 P CB -0.024 31.684 31.700 0.012 0.000 0.783 258 D N -1.343 119.052 120.400 -0.009 0.000 2.194 258 D HA -0.013 4.704 4.640 0.128 0.000 0.204 258 D C 1.959 178.249 176.300 -0.017 0.000 0.964 258 D CA 0.614 54.615 54.000 0.001 0.000 0.846 258 D CB -0.537 40.279 40.800 0.026 0.000 0.962 258 D HN 0.168 nan 8.370 nan 0.000 0.490 259 I N 0.811 121.355 120.570 -0.043 0.000 2.208 259 I HA -0.273 3.974 4.170 0.128 0.000 0.245 259 I C 2.043 177.946 176.117 -0.357 0.000 1.097 259 I CA 1.153 62.397 61.300 -0.092 0.000 1.363 259 I CB -0.150 37.816 38.000 -0.057 0.000 1.051 259 I HN -0.081 nan 8.210 nan 0.000 0.413 260 K N 0.735 120.889 120.400 -0.410 0.000 2.360 260 K HA -0.132 4.265 4.320 0.128 0.000 0.201 260 K C 1.499 178.047 176.600 -0.088 0.000 1.046 260 K CA 0.977 57.002 56.287 -0.437 0.000 0.945 260 K CB 0.039 32.424 32.500 -0.193 0.000 0.750 260 K HN 0.317 nan 8.250 nan 0.000 0.464 261 K N 0.484 120.865 120.400 -0.032 0.000 2.358 261 K HA 0.023 4.420 4.320 0.128 0.000 0.200 261 K C -0.265 176.390 176.600 0.092 0.000 1.030 261 K CA -0.154 56.162 56.287 0.049 0.000 1.097 261 K CB 0.418 32.940 32.500 0.037 0.000 0.862 261 K HN 0.121 nan 8.250 nan 0.000 0.534 262 D N 0.967 121.436 120.400 0.114 0.000 2.399 262 D HA -0.027 4.690 4.640 0.128 0.000 0.241 262 D C 1.245 177.688 176.300 0.238 0.000 1.133 262 D CA -0.044 54.065 54.000 0.181 0.000 0.890 262 D CB 1.022 41.957 40.800 0.224 0.000 1.201 262 D HN -0.055 nan 8.370 nan 0.000 0.432 263 R N 2.752 123.379 120.500 0.211 0.000 2.070 263 R HA -0.157 4.260 4.340 0.128 0.000 0.233 263 R C 1.783 178.229 176.300 0.243 0.000 1.137 263 R CA 1.391 57.605 56.100 0.192 0.000 0.945 263 R CB -0.458 29.935 30.300 0.155 0.000 0.845 263 R HN 0.792 nan 8.270 nan 0.000 0.430 264 W N 0.469 121.843 121.300 0.122 0.000 2.363 264 W HA -0.241 4.493 4.660 0.125 0.000 0.296 264 W C 1.783 178.393 176.519 0.153 0.000 1.212 264 W CA 1.503 58.910 57.345 0.102 0.000 1.260 264 W CB -0.538 28.959 29.460 0.062 0.000 1.131 264 W HN 0.206 nan 8.180 nan 0.000 0.530 265 Y N 1.272 121.624 120.300 0.087 0.000 2.274 265 Y HA -0.203 4.417 4.550 0.117 0.000 0.290 265 Y C 1.816 177.725 175.900 0.014 0.000 1.145 265 Y CA 2.157 60.268 58.100 0.018 0.000 1.203 265 Y CB -0.447 38.171 38.460 0.263 0.000 0.984 265 Y HN -0.108 nan 8.280 nan 0.000 0.533 266 N N 0.473 119.245 118.700 0.121 0.000 2.270 266 N HA 0.012 4.829 4.740 0.128 0.000 0.198 266 N C -0.358 175.127 175.510 -0.042 0.000 1.117 266 N CA 0.162 53.237 53.050 0.042 0.000 0.845 266 N CB 0.163 38.719 38.487 0.115 0.000 0.980 266 N HN 0.234 nan 8.380 nan 0.000 0.486 267 K N 2.308 122.636 120.400 -0.120 0.000 2.297 267 K HA 0.235 4.632 4.320 0.128 0.000 0.286 267 K C -2.564 173.946 176.600 -0.150 0.000 1.053 267 K CA -1.529 54.687 56.287 -0.119 0.000 0.940 267 K CB 0.879 33.312 32.500 -0.111 0.000 1.019 267 K HN -0.153 nan 8.250 nan 0.000 0.475 268 P HA 0.090 nan 4.420 nan 0.000 0.276 268 P C -0.472 176.783 177.300 -0.075 0.000 1.235 268 P CA -0.084 62.967 63.100 -0.081 0.000 0.772 268 P CB 0.854 32.524 31.700 -0.050 0.000 0.871 269 L N 1.125 122.296 121.223 -0.087 0.000 2.658 269 L HA 0.312 4.729 4.340 0.128 0.000 0.222 269 L C 0.817 177.651 176.870 -0.060 0.000 1.033 269 L CA 0.119 54.917 54.840 -0.069 0.000 0.949 269 L CB 0.139 42.142 42.059 -0.093 0.000 1.698 269 L HN 0.222 nan 8.230 nan 0.000 0.498 270 K N 1.427 121.781 120.400 -0.076 0.000 2.323 270 K HA 0.346 4.743 4.320 0.128 0.000 0.259 270 K C -0.476 176.087 176.600 -0.061 0.000 0.947 270 K CA -0.647 55.596 56.287 -0.073 0.000 0.819 270 K CB 1.601 34.041 32.500 -0.101 0.000 1.109 270 K HN -0.194 nan 8.250 nan 0.000 0.429 271 K N 0.000 120.370 120.400 -0.050 0.000 2.780 271 K HA 0.000 4.397 4.320 0.128 0.000 0.191 271 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 271 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543