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 1yox_1_E DATA FIRST_RESID 3 DATA SEQUENCE SHELDYRILG ESXQTVEIEL DPGETVIAEA GAXNYXTGDI RFTARXGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXS VFXTHFTNEG QGKQHVAFAA PYPGSVVAVD DATA SEQUENCE LDDVGGRLFC QKDSFLCAAY GTRVGIAFTK RLGAGFFGGE GFILQKLEGD DATA SEQUENCE GLVFVHAGGT LIRRQLNGET LRVDTGCLVA FTDGIDYDVQ LAXXXXXXXX DATA SEQUENCE XXEGLLLTTL KGSGTVWLQS LPFSRLAGRI YDATF 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.700 174.600 0.167 0.000 1.055 3 S CA 0.000 58.225 58.200 0.041 0.000 1.107 3 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 4 H N 2.409 121.494 119.070 0.026 0.000 2.972 4 H HA 0.087 4.643 4.556 0.000 0.000 0.343 4 H C 0.203 175.571 175.328 0.068 0.000 1.054 4 H CA 0.265 56.355 56.048 0.071 0.000 1.412 4 H CB 0.571 30.409 29.762 0.128 0.000 1.385 4 H HN 0.528 nan 8.280 nan 0.000 0.600 5 E N 3.824 124.125 120.200 0.167 0.000 2.014 5 E HA 0.176 4.526 4.350 0.000 0.000 0.275 5 E C -0.357 176.340 176.600 0.161 0.000 0.997 5 E CA -0.298 56.182 56.400 0.134 0.000 0.804 5 E CB 1.017 30.769 29.700 0.086 0.000 1.090 5 E HN 0.271 nan 8.360 nan 0.000 0.401 6 L N 3.612 124.959 121.223 0.207 0.000 2.276 6 L HA 0.226 4.566 4.340 0.000 0.000 0.286 6 L C 0.397 177.458 176.870 0.317 0.000 1.061 6 L CA -0.460 54.530 54.840 0.250 0.000 0.807 6 L CB 0.743 42.972 42.059 0.284 0.000 1.177 6 L HN 0.381 nan 8.230 nan 0.000 0.429 7 D N 3.063 123.599 120.400 0.227 0.000 2.313 7 D HA 0.447 5.087 4.640 0.000 0.000 0.247 7 D C -0.833 175.640 176.300 0.288 0.000 1.094 7 D CA 0.339 54.455 54.000 0.193 0.000 0.925 7 D CB 1.737 42.583 40.800 0.076 0.000 1.188 7 D HN 0.382 nan 8.370 nan 0.000 0.430 8 Y N -2.214 118.146 120.300 0.100 0.000 2.677 8 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 8 Y C -1.354 174.586 175.900 0.067 0.000 1.196 8 Y CA -1.455 56.679 58.100 0.056 0.000 1.059 8 Y CB 1.207 39.677 38.460 0.017 0.000 1.315 8 Y HN 0.312 nan 8.280 nan 0.000 0.455 9 R N 2.007 122.581 120.500 0.124 0.000 2.575 9 R HA 0.745 5.085 4.340 0.000 0.000 0.293 9 R C -1.903 174.502 176.300 0.175 0.000 0.983 9 R CA -0.860 55.278 56.100 0.063 0.000 0.887 9 R CB 2.193 32.494 30.300 0.003 0.000 1.184 9 R HN 0.787 nan 8.270 nan 0.000 0.445 10 I N 4.037 124.735 120.570 0.215 0.000 2.322 10 I HA 0.119 4.289 4.170 0.000 0.000 0.292 10 I C -0.409 175.760 176.117 0.085 0.000 1.060 10 I CA -0.828 60.570 61.300 0.163 0.000 1.309 10 I CB 0.954 39.088 38.000 0.223 0.000 1.415 10 I HN 0.362 nan 8.210 nan 0.000 0.492 11 L N 5.922 127.178 121.223 0.054 0.000 2.334 11 L HA 0.747 5.087 4.340 0.000 0.000 0.277 11 L C 0.671 177.562 176.870 0.034 0.000 1.075 11 L CA -0.035 54.827 54.840 0.037 0.000 0.804 11 L CB 0.500 42.578 42.059 0.032 0.000 1.174 11 L HN 0.835 nan 8.230 nan 0.000 0.438 12 G N 2.845 111.662 108.800 0.028 0.000 2.661 12 G HA2 -0.093 3.867 3.960 0.000 0.000 0.685 12 G HA3 -0.093 3.867 3.960 0.000 0.000 0.685 12 G C 0.128 175.045 174.900 0.028 0.000 1.298 12 G CA -0.257 44.858 45.100 0.025 0.000 0.855 12 G HN 0.501 nan 8.290 nan 0.000 0.560 13 E N -0.353 119.862 120.200 0.025 0.000 2.343 13 E HA 0.271 4.621 4.350 0.000 0.000 0.223 13 E C 1.593 178.208 176.600 0.025 0.000 0.977 13 E CA 0.416 56.831 56.400 0.025 0.000 1.027 13 E CB -0.364 29.349 29.700 0.021 0.000 1.769 13 E HN 0.417 nan 8.360 nan 0.000 0.531 17 T N -0.392 114.168 114.554 0.010 0.000 2.906 17 T HA 0.665 5.015 4.350 0.000 0.000 0.295 17 T C -1.762 172.914 174.700 -0.040 0.000 1.061 17 T CA -0.574 61.507 62.100 -0.032 0.000 1.000 17 T CB 1.803 70.638 68.868 -0.054 0.000 1.103 17 T HN 0.359 nan 8.240 nan 0.000 0.486 18 V N 4.050 123.903 119.914 -0.101 0.000 2.370 18 V HA 0.580 4.700 4.120 0.000 0.000 0.283 18 V C -0.118 175.868 176.094 -0.180 0.000 1.023 18 V CA -0.586 61.626 62.300 -0.146 0.000 0.857 18 V CB 1.169 32.759 31.823 -0.388 0.000 0.985 18 V HN 0.975 nan 8.190 nan 0.000 0.443 19 E N 7.048 127.189 120.200 -0.098 0.000 2.146 19 E HA 0.362 4.712 4.350 0.000 0.000 0.282 19 E C -1.080 175.516 176.600 -0.007 0.000 0.989 19 E CA -0.733 55.605 56.400 -0.103 0.000 0.799 19 E CB 1.175 30.880 29.700 0.008 0.000 1.088 19 E HN 0.612 nan 8.360 nan 0.000 0.397 20 I N 3.852 124.390 120.570 -0.052 0.000 2.359 20 I HA 0.220 4.390 4.170 0.000 0.000 0.294 20 I C 0.175 176.307 176.117 0.025 0.000 0.987 20 I CA -0.400 60.906 61.300 0.011 0.000 1.225 20 I CB 1.349 39.355 38.000 0.010 0.000 1.366 20 I HN 0.690 nan 8.210 nan 0.000 0.466 21 E N 6.820 127.029 120.200 0.014 0.000 2.151 21 E HA 0.607 4.957 4.350 0.000 0.000 0.275 21 E C -1.633 174.896 176.600 -0.117 0.000 0.936 21 E CA -0.560 55.708 56.400 -0.220 0.000 0.777 21 E CB 1.295 30.907 29.700 -0.147 0.000 1.108 21 E HN 0.476 nan 8.360 nan 0.000 0.401 22 L N 4.407 125.532 121.223 -0.163 0.000 2.381 22 L HA 0.427 4.767 4.340 0.000 0.000 0.274 22 L C -0.364 176.479 176.870 -0.045 0.000 0.988 22 L CA -1.102 53.717 54.840 -0.034 0.000 0.824 22 L CB 1.740 43.816 42.059 0.028 0.000 1.263 22 L HN 0.536 nan 8.230 nan 0.000 0.410 23 D N 2.895 123.291 120.400 -0.007 0.000 2.383 23 D HA 0.256 4.896 4.640 0.000 0.000 0.248 23 D C -2.370 173.936 176.300 0.010 0.000 1.170 23 D CA -1.299 52.697 54.000 -0.006 0.000 0.977 23 D CB 0.583 41.381 40.800 -0.004 0.000 1.120 23 D HN 0.166 nan 8.370 nan 0.000 0.481 24 P HA 0.015 nan 4.420 nan 0.000 0.263 24 P C 0.926 178.239 177.300 0.023 0.000 1.175 24 P CA 0.948 64.058 63.100 0.016 0.000 0.761 24 P CB 0.336 32.042 31.700 0.010 0.000 0.794 25 G N 1.595 110.418 108.800 0.038 0.000 2.220 25 G HA2 -0.297 3.663 3.960 0.000 0.000 0.269 25 G HA3 -0.297 3.663 3.960 0.000 0.000 0.269 25 G C 0.180 175.148 174.900 0.113 0.000 0.977 25 G CA -0.001 45.133 45.100 0.057 0.000 0.634 25 G HN 0.566 nan 8.290 nan 0.000 0.539 26 E N 0.601 120.872 120.200 0.118 0.000 2.373 26 E HA 0.512 4.862 4.350 0.000 0.000 0.263 26 E C -0.108 176.652 176.600 0.267 0.000 1.073 26 E CA 0.402 56.958 56.400 0.261 0.000 0.894 26 E CB 0.709 30.525 29.700 0.194 0.000 1.008 26 E HN 0.155 nan 8.360 nan 0.000 0.420 27 T N 1.306 116.051 114.554 0.318 0.000 2.876 27 T HA 0.425 4.775 4.350 0.000 0.000 0.289 27 T C -1.257 173.480 174.700 0.062 0.000 1.014 27 T CA -0.569 61.566 62.100 0.058 0.000 0.986 27 T CB 1.746 70.438 68.868 -0.295 0.000 1.021 27 T HN 0.204 nan 8.240 nan 0.000 0.458 28 V N 4.311 124.286 119.914 0.101 0.000 2.914 28 V HA 0.808 4.928 4.120 0.000 0.000 0.314 28 V C -1.085 175.048 176.094 0.065 0.000 1.084 28 V CA -1.180 61.166 62.300 0.077 0.000 0.963 28 V CB 1.651 33.540 31.823 0.111 0.000 1.025 28 V HN 0.870 nan 8.190 nan 0.000 0.432 29 I N 3.786 124.328 120.570 -0.048 0.000 2.493 29 I HA 1.012 5.182 4.170 0.000 0.000 0.298 29 I C -0.476 175.590 176.117 -0.084 0.000 0.998 29 I CA -0.381 60.883 61.300 -0.060 0.000 1.137 29 I CB 1.735 39.611 38.000 -0.206 0.000 1.310 29 I HN 0.912 nan 8.210 nan 0.000 0.445 30 A N 3.980 126.803 122.820 0.006 0.000 2.601 30 A HA 0.449 4.769 4.320 0.000 0.000 0.291 30 A C -1.116 176.515 177.584 0.078 0.000 1.075 30 A CA -0.664 51.295 52.037 -0.130 0.000 0.671 30 A CB 1.378 19.871 19.000 -0.845 0.000 1.277 30 A HN 0.741 nan 8.150 nan 0.000 0.417 31 E N 0.874 121.100 120.200 0.044 0.000 2.417 31 E HA 0.300 4.650 4.350 0.000 0.000 0.261 31 E C 1.414 178.089 176.600 0.126 0.000 1.000 31 E CA 0.652 57.077 56.400 0.041 0.000 0.919 31 E CB 1.368 31.073 29.700 0.008 0.000 0.955 31 E HN 0.808 nan 8.360 nan 0.000 0.455 32 A N 4.088 126.996 122.820 0.147 0.000 2.024 32 A HA -0.143 4.177 4.320 0.000 0.000 0.220 32 A C 1.908 179.554 177.584 0.102 0.000 1.164 32 A CA 1.698 53.859 52.037 0.206 0.000 0.643 32 A CB -0.395 18.630 19.000 0.043 0.000 0.806 32 A HN 0.670 nan 8.150 nan 0.000 0.451 33 G N -0.967 107.859 108.800 0.044 0.000 2.559 33 G HA2 0.296 4.256 3.960 0.000 0.000 0.216 33 G HA3 0.296 4.256 3.960 0.000 0.000 0.216 33 G C 0.711 175.606 174.900 -0.008 0.000 1.126 33 G CA 0.905 46.009 45.100 0.007 0.000 0.778 33 G HN 0.833 nan 8.290 nan 0.000 0.543 40 G N -0.070 108.776 108.800 0.075 0.000 2.422 40 G HA2 -0.036 3.924 3.960 0.000 0.000 0.218 40 G HA3 -0.036 3.924 3.960 0.000 0.000 0.218 40 G C 0.653 175.589 174.900 0.060 0.000 1.146 40 G CA 1.110 46.247 45.100 0.061 0.000 0.769 40 G HN 0.813 nan 8.290 nan 0.000 0.547 41 D N 0.218 120.653 120.400 0.059 0.000 2.369 41 D HA 0.114 4.754 4.640 0.000 0.000 0.211 41 D C 0.866 177.202 176.300 0.060 0.000 1.077 41 D CA -0.301 53.727 54.000 0.047 0.000 0.842 41 D CB 0.525 41.346 40.800 0.034 0.000 0.947 41 D HN 0.163 nan 8.370 nan 0.000 0.509 42 I N 2.467 123.097 120.570 0.099 0.000 2.668 42 I HA 0.004 4.174 4.170 0.000 0.000 0.285 42 I C 1.002 177.213 176.117 0.158 0.000 1.168 42 I CA 0.484 61.878 61.300 0.156 0.000 1.424 42 I CB 0.013 38.144 38.000 0.218 0.000 1.377 42 I HN -0.233 nan 8.210 nan 0.000 0.560 43 R N 6.345 126.905 120.500 0.100 0.000 2.930 43 R HA 0.757 5.097 4.340 0.000 0.000 0.257 43 R C -0.953 175.337 176.300 -0.016 0.000 1.107 43 R CA -0.721 55.315 56.100 -0.107 0.000 0.999 43 R CB 2.184 32.357 30.300 -0.211 0.000 1.209 43 R HN 0.486 nan 8.270 nan 0.000 0.486 44 F N -1.844 118.052 119.950 -0.089 0.000 2.631 44 F HA 0.658 5.185 4.527 0.000 0.000 0.308 44 F C -0.272 175.412 175.800 -0.195 0.000 1.097 44 F CA -1.017 56.837 58.000 -0.243 0.000 0.952 44 F CB 1.684 40.370 39.000 -0.524 0.000 1.307 44 F HN 0.535 nan 8.300 nan 0.000 0.450 45 T N -0.904 113.628 114.554 -0.036 0.000 2.888 45 T HA 0.922 5.272 4.350 0.000 0.000 0.288 45 T C -0.979 173.672 174.700 -0.082 0.000 1.063 45 T CA -0.828 61.229 62.100 -0.072 0.000 1.010 45 T CB 1.685 70.472 68.868 -0.135 0.000 1.214 45 T HN 1.288 nan 8.240 nan 0.000 0.533 46 A N 0.751 123.516 122.820 -0.093 0.000 2.343 46 A HA 0.802 5.122 4.320 0.000 0.000 0.316 46 A C 0.026 177.535 177.584 -0.124 0.000 1.104 46 A CA -0.871 51.118 52.037 -0.081 0.000 0.768 46 A CB 1.369 20.357 19.000 -0.020 0.000 1.213 46 A HN 0.927 nan 8.150 nan 0.000 0.456 73 V N 4.285 124.234 119.914 0.059 0.000 2.385 73 V HA 0.604 4.724 4.120 0.000 0.000 0.269 73 V C 0.025 176.189 176.094 0.116 0.000 1.043 73 V CA -0.447 61.897 62.300 0.073 0.000 0.906 73 V CB 0.550 32.393 31.823 0.034 0.000 0.995 73 V HN 0.486 nan 8.190 nan 0.000 0.467 77 H N 1.619 120.553 119.070 -0.227 0.000 2.519 77 H HA 0.436 4.992 4.556 0.000 0.000 0.316 77 H C -0.837 174.370 175.328 -0.202 0.000 1.065 77 H CA -0.587 55.375 56.048 -0.143 0.000 1.264 77 H CB 0.821 30.480 29.762 -0.172 0.000 1.413 77 H HN 0.336 nan 8.280 nan 0.000 0.465 78 F N 1.997 122.039 119.950 0.153 0.000 2.404 78 F HA 0.231 4.758 4.527 0.000 0.000 0.354 78 F C 0.515 176.378 175.800 0.105 0.000 1.122 78 F CA -0.398 57.713 58.000 0.186 0.000 1.080 78 F CB 1.581 40.719 39.000 0.229 0.000 1.131 78 F HN 0.325 nan 8.300 nan 0.000 0.471 79 T N 2.364 117.054 114.554 0.226 0.000 2.876 79 T HA 0.208 4.558 4.350 0.000 0.000 0.289 79 T C -0.493 174.273 174.700 0.110 0.000 1.014 79 T CA -1.003 61.171 62.100 0.124 0.000 0.986 79 T CB 1.395 70.289 68.868 0.043 0.000 1.021 79 T HN 0.561 nan 8.240 nan 0.000 0.458 80 N N 2.067 120.821 118.700 0.089 0.000 2.448 80 N HA 0.061 4.801 4.740 0.000 0.000 0.250 80 N C 0.109 175.644 175.510 0.041 0.000 1.136 80 N CA -0.183 52.904 53.050 0.061 0.000 0.953 80 N CB 0.352 38.866 38.487 0.046 0.000 1.251 80 N HN 0.555 nan 8.380 nan 0.000 0.502 81 E N 2.504 122.721 120.200 0.029 0.000 2.405 81 E HA 0.183 4.533 4.350 0.000 0.000 0.214 81 E C 0.345 176.950 176.600 0.009 0.000 1.101 81 E CA -0.543 55.864 56.400 0.011 0.000 1.254 81 E CB 0.935 30.630 29.700 -0.009 0.000 1.240 81 E HN 0.700 nan 8.360 nan 0.000 0.439 82 G N 0.062 108.871 108.800 0.016 0.000 2.933 82 G HA2 0.039 3.999 3.960 0.000 0.000 0.203 82 G HA3 0.039 3.999 3.960 0.000 0.000 0.203 82 G C 0.286 175.195 174.900 0.014 0.000 1.170 82 G CA -0.315 44.793 45.100 0.014 0.000 0.880 82 G HN 0.026 nan 8.290 nan 0.000 0.573 83 Q N -0.521 119.288 119.800 0.015 0.000 1.809 83 Q HA 0.183 4.523 4.340 0.000 0.000 0.269 83 Q C 1.587 177.595 176.000 0.013 0.000 0.984 83 Q CA 1.666 57.477 55.803 0.014 0.000 0.885 83 Q CB -0.448 28.300 28.738 0.016 0.000 0.933 83 Q HN 0.539 nan 8.270 nan 0.000 0.422 84 G N -0.222 108.588 108.800 0.016 0.000 3.286 84 G HA2 0.327 4.287 3.960 0.000 0.000 0.166 84 G HA3 0.327 4.287 3.960 0.000 0.000 0.166 84 G C -1.069 173.835 174.900 0.006 0.000 1.155 84 G CA -0.643 44.465 45.100 0.013 0.000 0.871 84 G HN -0.023 nan 8.290 nan 0.000 0.637 85 K N 1.281 121.686 120.400 0.008 0.000 2.472 85 K HA 0.281 4.601 4.320 0.000 0.000 0.280 85 K C 0.044 176.623 176.600 -0.034 0.000 1.028 85 K CA 0.505 56.773 56.287 -0.031 0.000 1.045 85 K CB 0.520 33.039 32.500 0.032 0.000 0.902 85 K HN 0.242 nan 8.250 nan 0.000 0.478 86 Q N 1.986 121.700 119.800 -0.144 0.000 2.399 86 Q HA 0.431 4.771 4.340 0.000 0.000 0.276 86 Q C -0.626 175.194 176.000 -0.301 0.000 1.098 86 Q CA -0.656 55.102 55.803 -0.076 0.000 0.827 86 Q CB 2.206 30.943 28.738 -0.002 0.000 1.386 86 Q HN 0.644 nan 8.270 nan 0.000 0.443 87 H N -0.395 118.695 119.070 0.034 0.000 2.806 87 H HA 0.615 5.171 4.556 0.000 0.000 0.367 87 H C -0.948 174.334 175.328 -0.077 0.000 1.136 87 H CA -0.576 55.474 56.048 0.004 0.000 1.178 87 H CB 2.153 31.947 29.762 0.055 0.000 1.718 87 H HN 0.261 nan 8.280 nan 0.000 0.540 88 V N 0.540 120.368 119.914 -0.144 0.000 2.760 88 V HA 0.733 4.853 4.120 0.000 0.000 0.309 88 V C -0.130 175.445 176.094 -0.864 0.000 1.077 88 V CA -0.994 60.981 62.300 -0.541 0.000 0.910 88 V CB 1.575 32.987 31.823 -0.684 0.000 1.008 88 V HN 0.924 nan 8.190 nan 0.000 0.424 89 A N 3.438 125.473 122.820 -1.309 0.000 2.355 89 A HA 0.998 5.318 4.320 0.000 0.000 0.324 89 A C -1.279 175.496 177.584 -1.348 0.000 1.117 89 A CA -0.459 50.854 52.037 -1.207 0.000 0.785 89 A CB 1.186 19.459 19.000 -1.211 0.000 1.254 89 A HN 0.693 nan 8.150 nan 0.000 0.453 90 F N 0.237 119.906 119.950 -0.468 0.000 2.563 90 F HA 0.769 5.296 4.527 0.000 0.000 0.316 90 F C 0.429 176.042 175.800 -0.312 0.000 1.076 90 F CA -0.285 57.477 58.000 -0.396 0.000 0.921 90 F CB 2.678 41.428 39.000 -0.416 0.000 1.209 90 F HN 0.811 nan 8.300 nan 0.000 0.462 91 A N 1.150 123.914 122.820 -0.095 0.000 2.547 91 A HA 0.818 5.138 4.320 0.000 0.000 0.297 91 A C -1.132 176.302 177.584 -0.249 0.000 1.056 91 A CA -0.634 51.310 52.037 -0.154 0.000 0.688 91 A CB 0.894 19.816 19.000 -0.130 0.000 1.282 91 A HN 1.113 nan 8.150 nan 0.000 0.400 92 A N 2.148 124.686 122.820 -0.470 0.000 2.406 92 A HA 0.635 4.955 4.320 0.000 0.000 0.243 92 A C -1.604 175.664 177.584 -0.527 0.000 1.082 92 A CA -0.832 50.782 52.037 -0.704 0.000 0.786 92 A CB -0.298 17.743 19.000 -1.597 0.000 1.029 92 A HN 0.592 nan 8.150 nan 0.000 0.495 93 P HA 0.196 nan 4.420 nan 0.000 0.253 93 P C -1.078 176.273 177.300 0.085 0.000 1.459 93 P CA 0.508 63.544 63.100 -0.106 0.000 0.908 93 P CB -0.607 31.064 31.700 -0.048 0.000 1.470 94 Y N -3.062 117.188 120.300 -0.083 0.000 2.597 94 Y HA 0.778 5.328 4.550 0.000 0.000 0.340 94 Y C -3.071 172.929 175.900 0.167 0.000 1.097 94 Y CA -3.641 54.521 58.100 0.103 0.000 1.037 94 Y CB -0.120 38.509 38.460 0.281 0.000 1.305 94 Y HN -0.345 nan 8.280 nan 0.000 0.463 95 P HA 0.505 nan 4.420 nan 0.000 0.276 95 P C -0.034 177.408 177.300 0.236 0.000 1.235 95 P CA 0.475 63.697 63.100 0.202 0.000 0.772 95 P CB 1.259 33.056 31.700 0.162 0.000 0.871 96 G N 0.986 109.873 108.800 0.145 0.000 2.323 96 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 96 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 96 G C -1.288 173.495 174.900 -0.195 0.000 1.278 96 G CA -0.314 44.715 45.100 -0.117 0.000 0.860 96 G HN 0.621 nan 8.290 nan 0.000 0.504 97 S N -1.727 113.777 115.700 -0.326 0.000 2.689 97 S HA 0.830 5.300 4.470 0.000 0.000 0.306 97 S C -0.827 173.671 174.600 -0.170 0.000 1.104 97 S CA -0.744 57.365 58.200 -0.152 0.000 0.973 97 S CB 1.956 65.121 63.200 -0.058 0.000 1.121 97 S HN 1.228 nan 8.310 nan 0.000 0.523 98 V N 1.765 121.668 119.914 -0.019 0.000 2.417 98 V HA 0.531 4.651 4.120 0.000 0.000 0.291 98 V C -0.632 175.496 176.094 0.057 0.000 1.024 98 V CA -0.658 61.661 62.300 0.033 0.000 0.861 98 V CB 1.398 33.266 31.823 0.076 0.000 0.985 98 V HN 0.828 nan 8.190 nan 0.000 0.436 99 V N 3.174 123.108 119.914 0.032 0.000 2.417 99 V HA 0.768 4.888 4.120 0.000 0.000 0.291 99 V C 0.500 176.551 176.094 -0.071 0.000 1.024 99 V CA -0.853 61.464 62.300 0.028 0.000 0.861 99 V CB 1.462 33.306 31.823 0.035 0.000 0.985 99 V HN 0.943 nan 8.190 nan 0.000 0.436 100 A N 4.276 127.034 122.820 -0.103 0.000 2.409 100 A HA 0.682 5.002 4.320 0.000 0.000 0.262 100 A C -0.318 177.052 177.584 -0.357 0.000 1.113 100 A CA -0.267 51.479 52.037 -0.485 0.000 0.790 100 A CB 0.573 19.288 19.000 -0.474 0.000 1.046 100 A HN 0.859 nan 8.150 nan 0.000 0.496 101 V N 3.845 123.462 119.914 -0.494 0.000 2.409 101 V HA 0.194 4.314 4.120 0.000 0.000 0.290 101 V C -0.580 175.339 176.094 -0.292 0.000 1.017 101 V CA -0.758 61.353 62.300 -0.316 0.000 0.841 101 V CB 1.618 33.186 31.823 -0.425 0.000 1.003 101 V HN 0.960 nan 8.190 nan 0.000 0.426 102 D N 3.841 124.145 120.400 -0.159 0.000 2.339 102 D HA 0.148 4.788 4.640 0.000 0.000 0.256 102 D C 0.791 177.042 176.300 -0.082 0.000 1.214 102 D CA -0.273 53.657 54.000 -0.117 0.000 0.877 102 D CB 1.726 42.499 40.800 -0.045 0.000 1.111 102 D HN 0.264 nan 8.370 nan 0.000 0.478 103 L N 3.890 125.052 121.223 -0.102 0.000 2.265 103 L HA -0.108 4.232 4.340 0.000 0.000 0.215 103 L C 1.696 178.541 176.870 -0.041 0.000 1.117 103 L CA 1.216 56.007 54.840 -0.081 0.000 0.782 103 L CB -0.506 41.493 42.059 -0.100 0.000 0.914 103 L HN 0.436 nan 8.230 nan 0.000 0.441 104 D N -0.309 120.074 120.400 -0.028 0.000 2.178 104 D HA -0.157 4.483 4.640 0.000 0.000 0.201 104 D C 1.452 177.758 176.300 0.008 0.000 0.980 104 D CA 0.964 54.959 54.000 -0.008 0.000 0.842 104 D CB 0.014 40.813 40.800 -0.003 0.000 0.948 104 D HN 0.306 nan 8.370 nan 0.000 0.472 105 D N -0.484 119.925 120.400 0.015 0.000 2.371 105 D HA -0.068 4.572 4.640 0.000 0.000 0.221 105 D C 1.229 177.564 176.300 0.060 0.000 0.986 105 D CA 0.380 54.404 54.000 0.039 0.000 0.899 105 D CB 0.375 41.207 40.800 0.053 0.000 0.902 105 D HN 0.222 nan 8.370 nan 0.000 0.530 106 V N -4.250 115.693 119.914 0.048 0.000 2.841 106 V HA 0.570 4.690 4.120 0.000 0.000 0.363 106 V C 1.053 177.173 176.094 0.043 0.000 1.330 106 V CA -0.190 62.153 62.300 0.071 0.000 1.207 106 V CB 0.218 32.102 31.823 0.102 0.000 1.318 106 V HN 0.057 nan 8.190 nan 0.000 0.603 107 G N 0.495 109.313 108.800 0.030 0.000 2.258 107 G HA2 0.031 3.991 3.960 0.000 0.000 0.274 107 G HA3 0.031 3.991 3.960 0.000 0.000 0.274 107 G C 1.407 176.303 174.900 -0.006 0.000 1.021 107 G CA 0.802 45.913 45.100 0.018 0.000 0.798 107 G HN 2.340 nan 8.290 nan 0.000 0.507 108 G N -1.589 107.195 108.800 -0.025 0.000 2.162 108 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 108 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 108 G C 0.260 175.104 174.900 -0.093 0.000 0.976 108 G CA 1.274 46.342 45.100 -0.053 0.000 0.655 108 G HN 1.406 nan 8.290 nan 0.000 0.533 109 R N -0.801 119.634 120.500 -0.108 0.000 2.575 109 R HA 0.757 5.097 4.340 0.000 0.000 0.293 109 R C -1.637 174.521 176.300 -0.235 0.000 0.983 109 R CA -0.909 55.064 56.100 -0.212 0.000 0.887 109 R CB 1.221 31.387 30.300 -0.222 0.000 1.184 109 R HN 0.293 nan 8.270 nan 0.000 0.445 110 L N 4.396 125.405 121.223 -0.356 0.000 2.436 110 L HA 0.545 4.885 4.340 0.000 0.000 0.268 110 L C -1.689 174.849 176.870 -0.553 0.000 0.974 110 L CA -0.262 54.361 54.840 -0.361 0.000 0.826 110 L CB 1.713 43.596 42.059 -0.293 0.000 1.291 110 L HN 0.552 nan 8.230 nan 0.000 0.406 111 F N 4.058 123.728 119.950 -0.466 0.000 2.408 111 F HA 0.588 5.115 4.527 0.000 0.000 0.344 111 F C 0.393 175.835 175.800 -0.595 0.000 1.112 111 F CA -0.290 57.322 58.000 -0.647 0.000 1.096 111 F CB 1.206 39.405 39.000 -1.334 0.000 1.129 111 F HN 0.650 nan 8.300 nan 0.000 0.486 112 C N 2.475 121.669 119.300 -0.178 0.000 2.888 112 C HA 0.538 4.998 4.460 0.000 0.000 0.308 112 C C -0.434 174.532 174.990 -0.041 0.000 1.213 112 C CA -1.131 57.825 59.018 -0.103 0.000 1.461 112 C CB 1.071 28.757 27.740 -0.091 0.000 1.934 112 C HN 0.919 nan 8.230 nan 0.000 0.474 113 Q N 2.238 122.048 119.800 0.018 0.000 2.315 113 Q HA 0.043 4.383 4.340 0.000 0.000 0.289 113 Q C 1.279 177.279 176.000 0.000 0.000 1.044 113 Q CA 0.442 56.216 55.803 -0.049 0.000 0.920 113 Q CB 0.766 29.560 28.738 0.093 0.000 1.214 113 Q HN 0.945 nan 8.270 nan 0.000 0.392 114 K N 3.361 123.731 120.400 -0.050 0.000 2.097 114 K HA -0.201 4.119 4.320 0.000 0.000 0.206 114 K C 0.755 177.405 176.600 0.083 0.000 1.049 114 K CA 1.851 58.142 56.287 0.007 0.000 0.933 114 K CB 0.195 32.681 32.500 -0.023 0.000 0.717 114 K HN 0.685 nan 8.250 nan 0.000 0.442 115 D N 0.128 120.599 120.400 0.118 0.000 2.263 115 D HA -0.076 4.564 4.640 0.000 0.000 0.208 115 D C 1.517 177.949 176.300 0.221 0.000 0.971 115 D CA 0.901 54.994 54.000 0.154 0.000 0.867 115 D CB 0.097 41.003 40.800 0.177 0.000 0.929 115 D HN 0.163 nan 8.370 nan 0.000 0.492 116 S N -0.095 115.734 115.700 0.216 0.000 2.527 116 S HA -0.002 4.468 4.470 0.000 0.000 0.222 116 S C 0.576 175.246 174.600 0.117 0.000 0.985 116 S CA -0.432 57.889 58.200 0.201 0.000 0.921 116 S CB 0.024 63.331 63.200 0.180 0.000 0.772 116 S HN 0.224 nan 8.310 nan 0.000 0.529 117 F N 1.956 121.883 119.950 -0.039 0.000 2.456 117 F HA 0.309 4.836 4.527 0.000 0.000 0.358 117 F C 0.744 176.474 175.800 -0.116 0.000 1.095 117 F CA -0.223 57.718 58.000 -0.098 0.000 1.216 117 F CB 0.396 39.318 39.000 -0.131 0.000 1.125 117 F HN -0.069 nan 8.300 nan 0.000 0.549 118 L N 4.951 125.598 121.223 -0.960 0.000 2.590 118 L HA 0.247 4.587 4.340 0.000 0.000 0.181 118 L C -0.069 176.099 176.870 -1.170 0.000 1.134 118 L CA 0.678 55.061 54.840 -0.762 0.000 0.850 118 L CB 0.700 42.511 42.059 -0.413 0.000 1.172 118 L HN 0.855 nan 8.230 nan 0.000 0.498 119 C N -1.937 116.571 119.300 -1.319 0.000 3.295 119 C HA 0.865 5.325 4.460 0.000 0.000 0.341 119 C C -0.857 173.846 174.990 -0.478 0.000 1.418 119 C CA -0.429 57.992 59.018 -0.994 0.000 1.240 119 C CB 0.983 28.095 27.740 -1.047 0.000 1.562 119 C HN 0.477 nan 8.230 nan 0.000 0.457 120 A N 0.157 122.904 122.820 -0.122 0.000 2.605 120 A HA 0.928 5.248 4.320 0.000 0.000 0.294 120 A C -0.328 177.291 177.584 0.059 0.000 1.062 120 A CA 0.190 52.265 52.037 0.064 0.000 0.682 120 A CB 0.531 19.655 19.000 0.207 0.000 1.278 120 A HN 2.776 nan 8.150 nan 0.000 0.410 121 A N 0.710 123.571 122.820 0.069 0.000 2.540 121 A HA 0.422 4.742 4.320 0.000 0.000 0.239 121 A C 0.045 177.636 177.584 0.011 0.000 1.061 121 A CA 0.169 52.245 52.037 0.065 0.000 0.758 121 A CB -0.363 18.675 19.000 0.063 0.000 0.991 121 A HN 1.635 nan 8.150 nan 0.000 0.502 122 Y N 1.714 121.880 120.300 -0.224 0.000 2.811 122 Y HA 0.288 4.838 4.550 0.000 0.000 0.334 122 Y C 1.461 177.207 175.900 -0.257 0.000 1.247 122 Y CA 1.265 59.149 58.100 -0.360 0.000 1.526 122 Y CB 0.201 38.266 38.460 -0.659 0.000 1.284 122 Y HN 1.502 nan 8.280 nan 0.000 0.586 123 G N 2.862 111.260 108.800 -0.669 0.000 2.232 123 G HA2 -0.237 3.723 3.960 0.000 0.000 0.226 123 G HA3 -0.237 3.723 3.960 0.000 0.000 0.226 123 G C 0.239 175.010 174.900 -0.214 0.000 0.996 123 G CA -0.005 44.812 45.100 -0.471 0.000 0.626 123 G HN 0.830 nan 8.290 nan 0.000 0.509 124 T N 1.515 115.987 114.554 -0.136 0.000 2.870 124 T HA 0.520 4.870 4.350 0.000 0.000 0.300 124 T C 0.431 175.093 174.700 -0.062 0.000 0.989 124 T CA 0.193 62.246 62.100 -0.079 0.000 1.139 124 T CB 1.307 70.156 68.868 -0.032 0.000 0.920 124 T HN 0.353 nan 8.240 nan 0.000 0.537 125 R N 2.188 122.649 120.500 -0.066 0.000 2.215 125 R HA 0.493 4.833 4.340 0.000 0.000 0.336 125 R C -0.964 175.302 176.300 -0.056 0.000 0.996 125 R CA -0.319 55.753 56.100 -0.045 0.000 0.847 125 R CB 0.833 31.097 30.300 -0.059 0.000 1.127 125 R HN 0.425 nan 8.270 nan 0.000 0.465 126 V N 2.879 122.789 119.914 -0.006 0.000 2.384 126 V HA 0.765 4.885 4.120 0.000 0.000 0.287 126 V C 0.474 176.616 176.094 0.081 0.000 1.020 126 V CA -0.666 61.622 62.300 -0.020 0.000 0.850 126 V CB 1.696 33.444 31.823 -0.125 0.000 0.987 126 V HN 0.870 nan 8.190 nan 0.000 0.436 127 G N 4.127 112.929 108.800 0.004 0.000 2.619 127 G HA2 0.673 4.633 3.960 0.000 0.000 0.296 127 G HA3 0.673 4.633 3.960 0.000 0.000 0.296 127 G C -1.045 173.872 174.900 0.029 0.000 1.334 127 G CA -0.821 44.277 45.100 -0.004 0.000 0.934 127 G HN 0.415 nan 8.290 nan 0.000 0.476 128 I N 1.670 122.259 120.570 0.032 0.000 2.452 128 I HA 0.247 4.417 4.170 0.000 0.000 0.287 128 I C 1.270 177.455 176.117 0.113 0.000 1.079 128 I CA -0.268 61.070 61.300 0.064 0.000 1.387 128 I CB 0.908 38.933 38.000 0.040 0.000 1.404 128 I HN 0.606 nan 8.210 nan 0.000 0.522 129 A N 6.512 129.449 122.820 0.194 0.000 2.169 129 A HA 0.253 4.573 4.320 0.000 0.000 0.210 129 A C 0.311 178.142 177.584 0.412 0.000 1.168 129 A CA 0.302 52.533 52.037 0.322 0.000 0.813 129 A CB 0.337 19.631 19.000 0.490 0.000 0.861 129 A HN 0.601 nan 8.150 nan 0.000 0.481 130 F N -1.233 118.791 119.950 0.124 0.000 2.662 130 F HA 0.412 4.939 4.527 0.000 0.000 0.319 130 F C -1.427 174.414 175.800 0.069 0.000 1.079 130 F CA -0.206 57.876 58.000 0.137 0.000 1.062 130 F CB 0.724 39.855 39.000 0.219 0.000 1.299 130 F HN -0.157 nan 8.300 nan 0.000 0.487 131 T N 4.741 118.986 114.554 -0.515 0.000 2.893 131 T HA 0.693 5.043 4.350 0.000 0.000 0.293 131 T C -1.614 172.723 174.700 -0.605 0.000 1.027 131 T CA -0.887 60.987 62.100 -0.377 0.000 0.988 131 T CB 1.962 70.724 68.868 -0.178 0.000 1.043 131 T HN 0.492 nan 8.240 nan 0.000 0.461 132 K N 2.127 122.348 120.400 -0.299 0.000 2.610 132 K HA 0.248 4.568 4.320 0.000 0.000 0.274 132 K C -1.013 175.600 176.600 0.022 0.000 1.049 132 K CA -0.408 55.771 56.287 -0.181 0.000 0.945 132 K CB 0.953 33.338 32.500 -0.191 0.000 1.313 132 K HN 0.486 nan 8.250 nan 0.000 0.463 133 R N 3.324 123.834 120.500 0.017 0.000 2.442 133 R HA 0.419 4.759 4.340 0.000 0.000 0.291 133 R C -0.382 175.968 176.300 0.083 0.000 1.069 133 R CA -0.259 55.880 56.100 0.066 0.000 1.022 133 R CB 0.341 30.658 30.300 0.028 0.000 0.976 133 R HN 0.370 nan 8.270 nan 0.000 0.443 134 L N 2.002 123.304 121.223 0.132 0.000 2.482 134 L HA 0.409 4.749 4.340 0.000 0.000 0.269 134 L C 0.464 177.412 176.870 0.129 0.000 0.967 134 L CA -0.346 54.568 54.840 0.124 0.000 0.851 134 L CB 2.122 44.261 42.059 0.132 0.000 1.242 134 L HN 0.937 nan 8.230 nan 0.000 0.404 135 G N 2.201 111.051 108.800 0.082 0.000 2.698 135 G HA2 -0.012 3.948 3.960 0.000 0.000 0.233 135 G HA3 -0.012 3.948 3.960 0.000 0.000 0.233 135 G C 0.389 175.319 174.900 0.050 0.000 1.352 135 G CA 0.201 45.342 45.100 0.068 0.000 0.879 135 G HN 1.028 nan 8.290 nan 0.000 0.567 136 A N -0.434 122.408 122.820 0.037 0.000 2.343 136 A HA 0.704 5.024 4.320 0.000 0.000 0.223 136 A C 1.795 179.378 177.584 -0.003 0.000 1.214 136 A CA 1.450 53.494 52.037 0.011 0.000 0.900 136 A CB -0.307 18.698 19.000 0.010 0.000 0.942 136 A HN 2.229 nan 8.150 nan 0.000 0.507 137 G N -1.338 107.478 108.800 0.027 0.000 2.481 137 G HA2 0.243 4.203 3.960 0.000 0.000 0.251 137 G HA3 0.243 4.203 3.960 0.000 0.000 0.251 137 G C 0.800 175.689 174.900 -0.018 0.000 1.492 137 G CA 0.148 45.263 45.100 0.026 0.000 1.060 137 G HN 0.237 nan 8.290 nan 0.000 0.553 138 F N -0.524 119.321 119.950 -0.175 0.000 2.126 138 F HA -0.025 4.502 4.527 0.000 0.000 0.299 138 F C 2.085 177.731 175.800 -0.256 0.000 1.096 138 F CA 1.537 59.346 58.000 -0.317 0.000 1.255 138 F CB -0.122 38.562 39.000 -0.527 0.000 0.997 138 F HN 0.204 nan 8.300 nan 0.000 0.479 139 F N -0.446 119.574 119.950 0.117 0.000 2.797 139 F HA 0.175 4.702 4.527 0.000 0.000 0.302 139 F C 2.290 178.087 175.800 -0.005 0.000 1.130 139 F CA 0.311 58.364 58.000 0.088 0.000 1.387 139 F CB -0.423 38.718 39.000 0.235 0.000 1.107 139 F HN 0.024 nan 8.300 nan 0.000 0.577 140 G N 0.016 108.861 108.800 0.074 0.000 2.572 140 G HA2 0.029 3.989 3.960 0.000 0.000 0.216 140 G HA3 0.029 3.989 3.960 0.000 0.000 0.216 140 G C 1.574 176.440 174.900 -0.056 0.000 1.133 140 G CA 0.680 45.789 45.100 0.016 0.000 0.791 140 G HN 0.450 nan 8.290 nan 0.000 0.538 141 G N 0.848 109.552 108.800 -0.159 0.000 2.620 141 G HA2 0.035 3.995 3.960 0.000 0.000 0.200 141 G HA3 0.035 3.995 3.960 0.000 0.000 0.200 141 G C 1.231 176.052 174.900 -0.133 0.000 1.710 141 G CA 0.600 45.576 45.100 -0.208 0.000 0.919 141 G HN 0.384 nan 8.290 nan 0.000 0.455 142 E N -0.079 120.020 120.200 -0.169 0.000 2.153 142 E HA 0.242 4.592 4.350 0.000 0.000 0.194 142 E C 1.275 177.897 176.600 0.037 0.000 0.988 142 E CA 0.484 56.850 56.400 -0.055 0.000 0.811 142 E CB -0.152 29.524 29.700 -0.041 0.000 0.746 142 E HN 0.703 nan 8.360 nan 0.000 0.466 143 G N 0.815 109.690 108.800 0.125 0.000 2.699 143 G HA2 -0.244 3.716 3.960 0.000 0.000 0.686 143 G HA3 -0.244 3.716 3.960 0.000 0.000 0.686 143 G C -0.964 174.171 174.900 0.391 0.000 1.301 143 G CA -0.528 44.720 45.100 0.247 0.000 0.816 143 G HN 0.166 nan 8.290 nan 0.000 0.595 144 F N 0.984 121.002 119.950 0.113 0.000 2.445 144 F HA 0.722 5.249 4.527 0.000 0.000 0.359 144 F C 0.587 176.438 175.800 0.086 0.000 1.101 144 F CA -0.898 57.070 58.000 -0.053 0.000 1.177 144 F CB 0.400 39.135 39.000 -0.442 0.000 1.110 144 F HN 0.427 nan 8.300 nan 0.000 0.522 145 I N 7.426 127.694 120.570 -0.504 0.000 2.418 145 I HA 0.260 4.430 4.170 0.000 0.000 0.287 145 I C -1.256 174.599 176.117 -0.436 0.000 1.008 145 I CA -0.872 60.246 61.300 -0.302 0.000 1.104 145 I CB 1.611 39.550 38.000 -0.101 0.000 1.264 145 I HN 0.380 nan 8.210 nan 0.000 0.438 146 L N 6.753 127.866 121.223 -0.184 0.000 2.296 146 L HA 0.459 4.799 4.340 0.000 0.000 0.286 146 L C -0.197 176.695 176.870 0.037 0.000 1.023 146 L CA 0.024 54.818 54.840 -0.077 0.000 0.812 146 L CB 1.334 43.429 42.059 0.060 0.000 1.223 146 L HN 0.554 nan 8.230 nan 0.000 0.421 147 Q N 3.207 123.003 119.800 -0.008 0.000 2.215 147 Q HA 0.443 4.783 4.340 0.000 0.000 0.256 147 Q C -0.825 175.156 176.000 -0.032 0.000 0.972 147 Q CA -0.824 54.969 55.803 -0.018 0.000 0.889 147 Q CB 2.399 31.070 28.738 -0.112 0.000 1.281 147 Q HN 0.353 nan 8.270 nan 0.000 0.456 148 K N 2.288 122.635 120.400 -0.088 0.000 2.413 148 K HA 0.439 4.759 4.320 0.000 0.000 0.257 148 K C -1.546 174.901 176.600 -0.255 0.000 0.946 148 K CA -0.385 55.741 56.287 -0.268 0.000 0.823 148 K CB 0.758 33.144 32.500 -0.191 0.000 1.109 148 K HN 0.522 nan 8.250 nan 0.000 0.427 149 L N 3.969 125.003 121.223 -0.316 0.000 2.298 149 L HA 0.471 4.811 4.340 0.000 0.000 0.284 149 L C -0.436 176.296 176.870 -0.230 0.000 1.013 149 L CA -0.647 54.058 54.840 -0.225 0.000 0.824 149 L CB 1.648 43.600 42.059 -0.178 0.000 1.221 149 L HN 0.556 nan 8.230 nan 0.000 0.418 150 E N 2.053 122.152 120.200 -0.168 0.000 2.222 150 E HA 0.818 5.168 4.350 0.000 0.000 0.267 150 E C -0.080 176.456 176.600 -0.107 0.000 0.884 150 E CA -0.614 55.700 56.400 -0.144 0.000 0.764 150 E CB 2.787 32.410 29.700 -0.128 0.000 1.169 150 E HN 0.772 nan 8.360 nan 0.000 0.413 151 G N 1.987 110.730 108.800 -0.094 0.000 2.332 151 G HA2 -0.031 3.929 3.960 0.000 0.000 0.265 151 G HA3 -0.031 3.929 3.960 0.000 0.000 0.265 151 G C -1.252 173.609 174.900 -0.064 0.000 1.329 151 G CA -0.141 44.913 45.100 -0.076 0.000 0.949 151 G HN 0.596 nan 8.290 nan 0.000 0.476 152 D N -0.319 120.049 120.400 -0.054 0.000 2.563 152 D HA 0.424 5.064 4.640 0.000 0.000 0.237 152 D C 0.950 177.230 176.300 -0.033 0.000 1.282 152 D CA 0.875 54.852 54.000 -0.039 0.000 0.816 152 D CB 0.388 41.174 40.800 -0.024 0.000 1.066 152 D HN 0.845 nan 8.370 nan 0.000 0.501 153 G N 0.186 108.959 108.800 -0.045 0.000 2.642 153 G HA2 0.514 4.475 3.960 0.000 0.000 0.291 153 G HA3 0.514 4.475 3.960 0.000 0.000 0.291 153 G C -0.476 174.370 174.900 -0.091 0.000 1.345 153 G CA -0.733 44.346 45.100 -0.035 0.000 1.043 153 G HN 0.054 nan 8.290 nan 0.000 0.528 154 L N 0.173 121.329 121.223 -0.113 0.000 2.397 154 L HA 0.454 4.794 4.340 0.000 0.000 0.271 154 L C 0.070 176.706 176.870 -0.389 0.000 1.148 154 L CA -0.078 54.572 54.840 -0.317 0.000 0.825 154 L CB 1.022 42.851 42.059 -0.384 0.000 1.117 154 L HN 0.079 nan 8.230 nan 0.000 0.456 155 V N 3.866 123.423 119.914 -0.595 0.000 2.735 155 V HA 0.495 4.615 4.120 0.000 0.000 0.310 155 V C -0.825 174.783 176.094 -0.809 0.000 1.061 155 V CA -0.529 61.491 62.300 -0.466 0.000 0.913 155 V CB 2.360 34.030 31.823 -0.255 0.000 1.005 155 V HN 0.451 nan 8.190 nan 0.000 0.428 156 F N 4.573 124.295 119.950 -0.380 0.000 2.449 156 F HA 0.705 5.232 4.527 0.000 0.000 0.342 156 F C 0.081 175.642 175.800 -0.398 0.000 1.127 156 F CA -0.824 56.943 58.000 -0.388 0.000 0.975 156 F CB 1.937 40.695 39.000 -0.403 0.000 1.146 156 F HN 0.361 nan 8.300 nan 0.000 0.444 157 V N 0.002 119.821 119.914 -0.158 0.000 2.815 157 V HA 0.658 4.778 4.120 0.000 0.000 0.314 157 V C -1.339 174.746 176.094 -0.016 0.000 1.064 157 V CA -0.741 61.484 62.300 -0.125 0.000 0.952 157 V CB 1.859 33.575 31.823 -0.178 0.000 1.020 157 V HN 0.865 nan 8.190 nan 0.000 0.439 158 H N 2.413 121.431 119.070 -0.086 0.000 2.469 158 H HA 0.822 5.378 4.556 0.000 0.000 0.342 158 H C -0.227 175.112 175.328 0.018 0.000 1.115 158 H CA 0.183 56.189 56.048 -0.070 0.000 1.204 158 H CB 1.725 31.384 29.762 -0.172 0.000 1.492 158 H HN 1.248 nan 8.280 nan 0.000 0.499 159 A N 3.912 126.492 122.820 -0.400 0.000 2.287 159 A HA 0.539 4.859 4.320 0.000 0.000 0.317 159 A C 0.458 177.885 177.584 -0.262 0.000 1.220 159 A CA -0.276 51.670 52.037 -0.151 0.000 0.835 159 A CB 0.406 19.385 19.000 -0.035 0.000 1.180 159 A HN 0.958 nan 8.150 nan 0.000 0.500 160 G N 1.404 110.306 108.800 0.169 0.000 2.380 160 G HA2 0.534 4.494 3.960 0.000 0.000 0.242 160 G HA3 0.534 4.494 3.960 0.000 0.000 0.242 160 G C 1.002 175.989 174.900 0.145 0.000 1.298 160 G CA 0.766 46.060 45.100 0.324 0.000 0.878 160 G HN 2.207 nan 8.290 nan 0.000 0.542 161 G N 0.970 109.842 108.800 0.119 0.000 2.561 161 G HA2 -0.117 3.843 3.960 0.000 0.000 0.289 161 G HA3 -0.117 3.843 3.960 0.000 0.000 0.289 161 G C 0.694 175.612 174.900 0.029 0.000 1.169 161 G CA 1.048 46.192 45.100 0.073 0.000 0.980 161 G HN 1.804 nan 8.290 nan 0.000 0.550 162 T N 0.637 115.213 114.554 0.036 0.000 2.867 162 T HA 0.576 4.926 4.350 0.000 0.000 0.282 162 T C 0.404 175.127 174.700 0.038 0.000 1.000 162 T CA -0.168 61.948 62.100 0.027 0.000 1.042 162 T CB 0.987 69.872 68.868 0.029 0.000 0.973 162 T HN 0.954 nan 8.240 nan 0.000 0.465 163 L N 5.050 126.296 121.223 0.038 0.000 2.380 163 L HA 0.489 4.829 4.340 0.000 0.000 0.273 163 L C -0.948 175.965 176.870 0.071 0.000 1.138 163 L CA -0.454 54.430 54.840 0.073 0.000 0.832 163 L CB 0.484 42.597 42.059 0.090 0.000 1.124 163 L HN 0.719 nan 8.230 nan 0.000 0.454 164 I N 5.592 126.211 120.570 0.083 0.000 2.411 164 I HA 0.389 4.559 4.170 0.000 0.000 0.284 164 I C -0.027 176.110 176.117 0.033 0.000 1.012 164 I CA -0.276 61.052 61.300 0.047 0.000 1.119 164 I CB 1.545 39.568 38.000 0.038 0.000 1.261 164 I HN 0.538 nan 8.210 nan 0.000 0.448 165 R N 5.149 125.631 120.500 -0.029 0.000 2.404 165 R HA 0.739 5.079 4.340 0.000 0.000 0.291 165 R C -0.771 175.428 176.300 -0.168 0.000 1.025 165 R CA -0.741 55.257 56.100 -0.170 0.000 0.991 165 R CB 1.056 31.211 30.300 -0.241 0.000 1.053 165 R HN 0.510 nan 8.270 nan 0.000 0.479 166 R N 1.677 122.040 120.500 -0.229 0.000 2.548 166 R HA 0.153 4.493 4.340 0.000 0.000 0.280 166 R C -1.643 174.549 176.300 -0.180 0.000 1.061 166 R CA -0.657 55.353 56.100 -0.150 0.000 0.915 166 R CB 1.868 32.117 30.300 -0.085 0.000 1.210 166 R HN 0.454 nan 8.270 nan 0.000 0.442 167 Q N 2.792 122.514 119.800 -0.131 0.000 2.278 167 Q HA 0.476 4.816 4.340 0.000 0.000 0.257 167 Q C -1.223 174.740 176.000 -0.063 0.000 0.928 167 Q CA -0.245 55.495 55.803 -0.105 0.000 0.932 167 Q CB 1.158 29.843 28.738 -0.089 0.000 1.221 167 Q HN 0.555 nan 8.270 nan 0.000 0.434 168 L N 4.120 125.316 121.223 -0.045 0.000 2.282 168 L HA 0.477 4.817 4.340 0.000 0.000 0.288 168 L C -0.598 176.261 176.870 -0.019 0.000 1.033 168 L CA -0.632 54.190 54.840 -0.029 0.000 0.807 168 L CB 1.171 43.217 42.059 -0.023 0.000 1.209 168 L HN 0.723 nan 8.230 nan 0.000 0.423 169 N N 2.557 121.245 118.700 -0.019 0.000 3.012 169 N HA 0.355 5.095 4.740 0.000 0.000 0.270 169 N C 0.501 176.003 175.510 -0.013 0.000 1.469 169 N CA -0.295 52.747 53.050 -0.013 0.000 0.928 169 N CB 1.381 39.859 38.487 -0.015 0.000 1.219 169 N HN 0.822 nan 8.380 nan 0.000 0.492 170 G N 0.654 109.447 108.800 -0.011 0.000 2.314 170 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 170 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 170 G C -0.424 174.465 174.900 -0.020 0.000 1.059 170 G CA 0.099 45.190 45.100 -0.014 0.000 0.982 170 G HN 0.525 nan 8.290 nan 0.000 0.505 171 E N -0.813 119.373 120.200 -0.024 0.000 2.339 171 E HA 0.675 5.025 4.350 0.000 0.000 0.262 171 E C -0.575 176.004 176.600 -0.035 0.000 0.934 171 E CA -0.883 55.500 56.400 -0.027 0.000 0.802 171 E CB 1.601 31.285 29.700 -0.026 0.000 1.275 171 E HN 0.077 nan 8.360 nan 0.000 0.427 172 T N 1.563 116.096 114.554 -0.035 0.000 2.770 172 T HA 0.412 4.762 4.350 0.000 0.000 0.283 172 T C -1.083 173.593 174.700 -0.039 0.000 0.988 172 T CA -0.525 61.550 62.100 -0.041 0.000 0.957 172 T CB 0.474 69.317 68.868 -0.041 0.000 0.930 172 T HN 0.140 nan 8.240 nan 0.000 0.443 173 L N 4.092 125.288 121.223 -0.045 0.000 2.341 173 L HA 0.601 4.941 4.340 0.000 0.000 0.278 173 L C -0.481 176.363 176.870 -0.044 0.000 1.005 173 L CA -0.528 54.289 54.840 -0.038 0.000 0.818 173 L CB 1.231 43.269 42.059 -0.034 0.000 1.259 173 L HN 0.506 nan 8.230 nan 0.000 0.418 174 R N 4.396 124.875 120.500 -0.036 0.000 2.295 174 R HA 0.688 5.028 4.340 0.000 0.000 0.324 174 R C -1.028 175.254 176.300 -0.030 0.000 0.968 174 R CA -0.733 55.344 56.100 -0.039 0.000 0.837 174 R CB 1.732 32.012 30.300 -0.034 0.000 1.133 174 R HN 0.566 nan 8.270 nan 0.000 0.450 175 V N -0.699 119.193 119.914 -0.037 0.000 2.769 175 V HA 0.367 4.487 4.120 0.000 0.000 0.312 175 V C -0.344 175.733 176.094 -0.028 0.000 1.061 175 V CA -1.134 61.154 62.300 -0.020 0.000 0.931 175 V CB 2.038 33.858 31.823 -0.004 0.000 1.010 175 V HN 0.676 nan 8.190 nan 0.000 0.433 176 D N 2.982 123.379 120.400 -0.005 0.000 2.487 176 D HA 0.136 4.776 4.640 0.000 0.000 0.243 176 D C 1.351 177.648 176.300 -0.004 0.000 1.154 176 D CA 1.133 55.136 54.000 0.004 0.000 0.876 176 D CB 1.442 42.259 40.800 0.029 0.000 1.161 176 D HN 0.780 nan 8.370 nan 0.000 0.478 177 T N 2.910 117.433 114.554 -0.051 0.000 2.665 177 T HA -0.149 4.201 4.350 0.000 0.000 0.268 177 T C 1.868 176.508 174.700 -0.099 0.000 1.035 177 T CA 1.493 63.460 62.100 -0.223 0.000 1.151 177 T CB -0.535 68.097 68.868 -0.393 0.000 0.862 177 T HN 0.657 nan 8.240 nan 0.000 0.438 178 G N -0.100 108.846 108.800 0.244 0.000 2.479 178 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 178 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 178 G C 1.690 176.759 174.900 0.282 0.000 1.115 178 G CA 0.987 46.358 45.100 0.451 0.000 0.757 178 G HN 0.567 nan 8.290 nan 0.000 0.560 179 C N -0.386 119.016 119.300 0.169 0.000 2.481 179 C HA 0.285 4.745 4.460 0.000 0.000 0.275 179 C C 1.111 176.209 174.990 0.181 0.000 1.419 179 C CA -1.095 58.013 59.018 0.150 0.000 1.773 179 C CB -1.175 26.623 27.740 0.096 0.000 1.862 179 C HN 0.341 nan 8.230 nan 0.000 0.530 180 L N 1.044 122.384 121.223 0.195 0.000 2.530 180 L HA 0.103 4.443 4.340 0.000 0.000 0.273 180 L C 0.919 177.982 176.870 0.322 0.000 1.141 180 L CA 0.725 55.716 54.840 0.252 0.000 0.905 180 L CB 0.414 42.614 42.059 0.234 0.000 1.202 180 L HN 0.066 nan 8.230 nan 0.000 0.473 181 V N 4.796 124.891 119.914 0.303 0.000 2.492 181 V HA 0.471 4.591 4.120 0.000 0.000 0.241 181 V C 0.823 177.032 176.094 0.192 0.000 1.041 181 V CA 0.983 63.435 62.300 0.252 0.000 1.057 181 V CB -0.366 31.593 31.823 0.228 0.000 0.711 181 V HN 0.934 nan 8.190 nan 0.000 0.468 182 A N -0.115 122.868 122.820 0.272 0.000 2.586 182 A HA 0.745 5.065 4.320 0.000 0.000 0.291 182 A C -1.650 176.271 177.584 0.561 0.000 1.062 182 A CA -0.444 51.658 52.037 0.108 0.000 0.666 182 A CB 1.293 20.050 19.000 -0.405 0.000 1.281 182 A HN 0.559 nan 8.150 nan 0.000 0.421 183 F N -1.295 118.875 119.950 0.366 0.000 2.678 183 F HA 0.778 5.305 4.527 0.000 0.000 0.308 183 F C 0.045 176.122 175.800 0.462 0.000 1.118 183 F CA -0.216 58.072 58.000 0.480 0.000 0.959 183 F CB 0.860 40.037 39.000 0.296 0.000 1.305 183 F HN 0.838 nan 8.300 nan 0.000 0.443 184 T N -1.527 113.406 114.554 0.631 0.000 2.824 184 T HA 0.321 4.671 4.350 0.000 0.000 0.277 184 T C -0.308 174.703 174.700 0.519 0.000 0.975 184 T CA -0.657 61.710 62.100 0.445 0.000 0.966 184 T CB 0.804 69.874 68.868 0.336 0.000 1.054 184 T HN 0.615 nan 8.240 nan 0.000 0.533 185 D N 0.008 120.638 120.400 0.382 0.000 2.443 185 D HA 0.355 4.995 4.640 0.000 0.000 0.234 185 D C 1.543 178.003 176.300 0.266 0.000 1.172 185 D CA 1.889 56.103 54.000 0.357 0.000 0.878 185 D CB 0.294 41.230 40.800 0.227 0.000 1.204 185 D HN 1.075 nan 8.370 nan 0.000 0.453 186 G N 0.827 109.754 108.800 0.213 0.000 2.195 186 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 186 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 186 G C 0.178 175.134 174.900 0.093 0.000 0.984 186 G CA -0.208 44.969 45.100 0.128 0.000 0.633 186 G HN 0.413 nan 8.290 nan 0.000 0.525 187 I N 1.960 122.608 120.570 0.130 0.000 2.354 187 I HA 0.471 4.641 4.170 0.000 0.000 0.292 187 I C -0.768 175.284 176.117 -0.109 0.000 0.989 187 I CA -1.191 60.112 61.300 0.005 0.000 1.188 187 I CB 1.421 39.428 38.000 0.011 0.000 1.342 187 I HN -0.040 nan 8.210 nan 0.000 0.457 188 D N 6.231 126.530 120.400 -0.167 0.000 2.185 188 D HA 0.485 5.125 4.640 0.000 0.000 0.247 188 D C -0.619 175.508 176.300 -0.288 0.000 1.027 188 D CA 0.028 53.875 54.000 -0.254 0.000 0.861 188 D CB 1.873 42.544 40.800 -0.214 0.000 1.202 188 D HN 0.409 nan 8.370 nan 0.000 0.453 189 Y N -1.380 118.678 120.300 -0.403 0.000 2.524 189 Y HA 0.701 5.251 4.550 0.000 0.000 0.344 189 Y C -1.064 174.652 175.900 -0.307 0.000 1.012 189 Y CA -1.254 56.604 58.100 -0.403 0.000 1.068 189 Y CB 1.787 39.924 38.460 -0.538 0.000 1.249 189 Y HN 0.114 nan 8.280 nan 0.000 0.468 190 D N 1.249 121.585 120.400 -0.105 0.000 2.970 190 D HA 0.515 5.155 4.640 0.000 0.000 0.230 190 D C -1.915 174.350 176.300 -0.059 0.000 1.276 190 D CA -0.405 53.534 54.000 -0.102 0.000 0.910 190 D CB 2.349 43.081 40.800 -0.114 0.000 1.590 190 D HN 0.590 nan 8.370 nan 0.000 0.551 191 V N 4.085 123.983 119.914 -0.026 0.000 2.394 191 V HA 0.560 4.680 4.120 0.000 0.000 0.282 191 V C -0.114 175.969 176.094 -0.018 0.000 1.031 191 V CA -0.551 61.720 62.300 -0.047 0.000 0.881 191 V CB 1.246 33.043 31.823 -0.043 0.000 0.982 191 V HN 0.519 nan 8.190 nan 0.000 0.451 192 Q N 2.715 122.495 119.800 -0.033 0.000 2.423 192 Q HA 0.573 4.913 4.340 0.000 0.000 0.278 192 Q C -1.134 174.860 176.000 -0.010 0.000 1.097 192 Q CA -0.907 54.888 55.803 -0.015 0.000 0.809 192 Q CB 3.173 31.899 28.738 -0.019 0.000 1.391 192 Q HN 0.683 nan 8.270 nan 0.000 0.428 193 L N 1.078 122.303 121.223 0.004 0.000 2.292 193 L HA 0.765 5.105 4.340 0.000 0.000 0.284 193 L C -0.956 175.917 176.870 0.004 0.000 1.065 193 L CA 0.155 55.001 54.840 0.010 0.000 0.806 193 L CB 0.941 43.011 42.059 0.020 0.000 1.175 193 L HN 0.745 nan 8.230 nan 0.000 0.431 206 G N 0.752 109.563 108.800 0.018 0.000 2.647 206 G HA2 0.327 4.287 3.960 0.000 0.000 0.234 206 G HA3 0.327 4.287 3.960 0.000 0.000 0.234 206 G C -0.839 174.076 174.900 0.027 0.000 1.252 206 G CA -0.236 44.877 45.100 0.020 0.000 0.846 206 G HN 0.362 nan 8.290 nan 0.000 0.589 207 L N 0.560 121.797 121.223 0.023 0.000 2.333 207 L HA 0.502 4.842 4.340 0.000 0.000 0.280 207 L C -0.297 176.588 176.870 0.025 0.000 1.004 207 L CA -0.498 54.357 54.840 0.025 0.000 0.820 207 L CB 1.808 43.875 42.059 0.014 0.000 1.247 207 L HN 0.406 nan 8.230 nan 0.000 0.416 208 L N 6.007 127.253 121.223 0.038 0.000 2.261 208 L HA 0.426 4.766 4.340 0.000 0.000 0.289 208 L C -0.675 176.184 176.870 -0.019 0.000 1.059 208 L CA -0.115 54.736 54.840 0.019 0.000 0.816 208 L CB 0.669 42.762 42.059 0.056 0.000 1.191 208 L HN 0.443 nan 8.230 nan 0.000 0.431 209 L N 3.172 124.370 121.223 -0.041 0.000 2.322 209 L HA 0.506 4.846 4.340 0.000 0.000 0.281 209 L C -0.126 176.687 176.870 -0.096 0.000 1.014 209 L CA -0.359 54.447 54.840 -0.057 0.000 0.815 209 L CB 2.120 44.156 42.059 -0.039 0.000 1.247 209 L HN 0.504 nan 8.230 nan 0.000 0.421 210 T N 1.082 115.563 114.554 -0.122 0.000 2.758 210 T HA 0.313 4.663 4.350 0.000 0.000 0.285 210 T C -0.042 174.595 174.700 -0.105 0.000 0.981 210 T CA -0.358 61.654 62.100 -0.147 0.000 0.965 210 T CB 1.238 69.966 68.868 -0.234 0.000 0.927 210 T HN 0.439 nan 8.240 nan 0.000 0.448 211 T N 4.863 119.361 114.554 -0.094 0.000 2.799 211 T HA 0.573 4.923 4.350 0.000 0.000 0.286 211 T C -0.180 174.457 174.700 -0.105 0.000 0.973 211 T CA -0.536 61.513 62.100 -0.086 0.000 1.035 211 T CB 0.347 69.170 68.868 -0.075 0.000 0.932 211 T HN 0.317 nan 8.240 nan 0.000 0.469 212 L N 3.414 124.573 121.223 -0.107 0.000 2.346 212 L HA 0.641 4.981 4.340 0.000 0.000 0.276 212 L C 0.043 176.848 176.870 -0.107 0.000 1.006 212 L CA -0.836 53.921 54.840 -0.138 0.000 0.817 212 L CB 1.765 43.729 42.059 -0.159 0.000 1.272 212 L HN 0.390 nan 8.230 nan 0.000 0.421 213 K N 1.362 121.692 120.400 -0.116 0.000 2.464 213 K HA 0.858 5.178 4.320 0.000 0.000 0.253 213 K C -0.250 176.307 176.600 -0.071 0.000 0.933 213 K CA -0.496 55.741 56.287 -0.084 0.000 0.801 213 K CB 2.615 35.064 32.500 -0.084 0.000 1.271 213 K HN 0.799 nan 8.250 nan 0.000 0.430 214 G N 0.428 109.202 108.800 -0.044 0.000 2.225 214 G HA2 -0.039 3.921 3.960 0.000 0.000 0.203 214 G HA3 -0.039 3.921 3.960 0.000 0.000 0.203 214 G C -1.460 173.436 174.900 -0.006 0.000 1.335 214 G CA -0.850 44.237 45.100 -0.022 0.000 1.183 214 G HN 0.437 nan 8.290 nan 0.000 0.488 215 S N 0.021 115.730 115.700 0.016 0.000 2.677 215 S HA 0.899 5.369 4.470 0.000 0.000 0.283 215 S C 0.276 174.907 174.600 0.052 0.000 1.159 215 S CA 0.597 58.810 58.200 0.023 0.000 1.001 215 S CB 1.225 64.438 63.200 0.021 0.000 1.032 215 S HN 2.447 nan 8.310 nan 0.000 0.487 216 G N 1.515 110.342 108.800 0.046 0.000 2.352 216 G HA2 0.341 4.301 3.960 0.000 0.000 0.283 216 G HA3 0.341 4.301 3.960 0.000 0.000 0.283 216 G C -1.384 173.540 174.900 0.040 0.000 1.308 216 G CA -0.710 44.436 45.100 0.077 0.000 0.892 216 G HN 0.618 nan 8.290 nan 0.000 0.504 217 T N -0.032 114.558 114.554 0.060 0.000 2.867 217 T HA 0.650 5.000 4.350 0.000 0.000 0.282 217 T C -0.337 174.338 174.700 -0.042 0.000 1.000 217 T CA -0.398 61.632 62.100 -0.117 0.000 1.042 217 T CB 1.825 70.504 68.868 -0.315 0.000 0.973 217 T HN 0.755 nan 8.240 nan 0.000 0.465 218 V N 3.021 122.808 119.914 -0.211 0.000 2.540 218 V HA 0.547 4.667 4.120 0.000 0.000 0.302 218 V C -1.297 174.694 176.094 -0.172 0.000 1.035 218 V CA -0.973 61.344 62.300 0.029 0.000 0.873 218 V CB 1.527 33.390 31.823 0.066 0.000 0.992 218 V HN 0.868 nan 8.190 nan 0.000 0.428 219 W N 5.468 126.848 121.300 0.132 0.000 2.529 219 W HA 0.841 5.501 4.660 0.000 0.000 0.321 219 W C -0.958 175.627 176.519 0.109 0.000 1.047 219 W CA -1.029 56.375 57.345 0.098 0.000 1.216 219 W CB 0.650 30.159 29.460 0.082 0.000 1.357 219 W HN 0.173 nan 8.180 nan 0.000 0.489 220 L N 2.604 123.988 121.223 0.269 0.000 2.350 220 L HA 0.553 4.893 4.340 0.000 0.000 0.260 220 L C -0.197 176.772 176.870 0.164 0.000 1.015 220 L CA -1.707 53.249 54.840 0.192 0.000 0.821 220 L CB 1.892 44.025 42.059 0.122 0.000 1.370 220 L HN 0.629 nan 8.230 nan 0.000 0.416 221 Q N -1.090 118.800 119.800 0.149 0.000 2.372 221 Q HA 0.524 4.864 4.340 0.000 0.000 0.273 221 Q C -0.146 175.918 176.000 0.106 0.000 1.078 221 Q CA -0.476 55.405 55.803 0.131 0.000 0.806 221 Q CB 1.887 30.727 28.738 0.171 0.000 1.332 221 Q HN 0.580 nan 8.270 nan 0.000 0.435 222 S N 2.420 118.171 115.700 0.085 0.000 2.446 222 S HA 0.076 4.546 4.470 0.000 0.000 0.225 222 S C 0.757 175.396 174.600 0.065 0.000 1.016 222 S CA -0.017 58.222 58.200 0.065 0.000 0.943 222 S CB 0.198 63.429 63.200 0.051 0.000 0.786 222 S HN 0.660 nan 8.310 nan 0.000 0.508 223 L N 2.993 124.270 121.223 0.089 0.000 2.488 223 L HA 0.456 4.796 4.340 0.000 0.000 0.250 223 L C -2.971 173.962 176.870 0.105 0.000 1.280 223 L CA -2.205 52.682 54.840 0.080 0.000 0.929 223 L CB 1.746 43.857 42.059 0.087 0.000 1.200 223 L HN 0.051 nan 8.230 nan 0.000 0.495 224 P HA -0.022 nan 4.420 nan 0.000 0.269 224 P C 0.604 177.818 177.300 -0.143 0.000 1.209 224 P CA -0.117 63.009 63.100 0.044 0.000 0.776 224 P CB 0.680 32.412 31.700 0.053 0.000 0.876 225 F N 2.857 122.483 119.950 -0.539 0.000 2.202 225 F HA -0.264 4.263 4.527 0.000 0.000 0.301 225 F C 2.206 177.554 175.800 -0.754 0.000 1.082 225 F CA 2.377 59.892 58.000 -0.809 0.000 1.313 225 F CB -0.683 37.480 39.000 -1.396 0.000 1.024 225 F HN 0.333 nan 8.300 nan 0.000 0.495 226 S N 0.185 115.336 115.700 -0.915 0.000 2.370 226 S HA -0.299 4.171 4.470 0.000 0.000 0.226 226 S C 2.171 176.084 174.600 -1.145 0.000 1.033 226 S CA 1.331 58.480 58.200 -1.752 0.000 1.011 226 S CB -0.761 61.702 63.200 -1.227 0.000 0.852 226 S HN 0.545 nan 8.310 nan 0.000 0.457 227 R N 0.636 120.781 120.500 -0.592 0.000 2.057 227 R HA 0.106 4.446 4.340 0.000 0.000 0.229 227 R C 2.392 178.492 176.300 -0.333 0.000 1.136 227 R CA 1.155 57.045 56.100 -0.349 0.000 0.952 227 R CB -0.705 29.489 30.300 -0.176 0.000 0.848 227 R HN 0.420 nan 8.270 nan 0.000 0.430 228 L N 0.559 121.576 121.223 -0.343 0.000 1.971 228 L HA -0.154 4.186 4.340 0.000 0.000 0.215 228 L C 2.209 178.882 176.870 -0.329 0.000 1.072 228 L CA 2.486 57.170 54.840 -0.261 0.000 0.758 228 L CB -0.924 41.028 42.059 -0.178 0.000 0.889 228 L HN 0.302 nan 8.230 nan 0.000 0.433 229 A N -0.728 121.713 122.820 -0.630 0.000 1.898 229 A HA -0.032 4.288 4.320 0.000 0.000 0.216 229 A C 2.348 179.800 177.584 -0.220 0.000 1.181 229 A CA 1.527 53.260 52.037 -0.507 0.000 0.620 229 A CB -1.667 16.777 19.000 -0.926 0.000 0.819 229 A HN 0.579 nan 8.150 nan 0.000 0.442 230 G N -0.183 108.437 108.800 -0.301 0.000 2.553 230 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 230 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 230 G C 1.715 176.615 174.900 -0.001 0.000 1.195 230 G CA 1.040 46.088 45.100 -0.087 0.000 0.779 230 G HN 0.434 nan 8.290 nan 0.000 0.577 231 R N 0.109 120.568 120.500 -0.068 0.000 2.075 231 R HA 0.094 4.434 4.340 0.000 0.000 0.232 231 R C 2.676 178.973 176.300 -0.005 0.000 1.126 231 R CA 0.720 56.803 56.100 -0.029 0.000 0.963 231 R CB -0.830 29.442 30.300 -0.046 0.000 0.858 231 R HN 0.466 nan 8.270 nan 0.000 0.435 232 I N -0.031 120.532 120.570 -0.011 0.000 2.226 232 I HA -0.322 3.848 4.170 0.000 0.000 0.245 232 I C 2.382 178.525 176.117 0.044 0.000 1.100 232 I CA 1.262 62.569 61.300 0.012 0.000 1.374 232 I CB -0.407 37.600 38.000 0.011 0.000 1.057 232 I HN 0.061 nan 8.210 nan 0.000 0.413 233 Y N 2.236 122.519 120.300 -0.028 0.000 2.081 233 Y HA -0.367 4.183 4.550 0.000 0.000 0.280 233 Y C 2.231 178.128 175.900 -0.005 0.000 1.163 233 Y CA 2.046 60.145 58.100 -0.002 0.000 1.135 233 Y CB -0.445 38.015 38.460 0.000 0.000 0.970 233 Y HN 0.223 nan 8.280 nan 0.000 0.498 234 D N 0.194 120.593 120.400 -0.001 0.000 2.116 234 D HA -0.246 4.394 4.640 0.000 0.000 0.193 234 D C 2.287 178.508 176.300 -0.132 0.000 0.998 234 D CA 1.795 55.743 54.000 -0.087 0.000 0.836 234 D CB -0.842 39.956 40.800 -0.002 0.000 0.951 234 D HN 0.497 nan 8.370 nan 0.000 0.449 235 A N 0.129 122.904 122.820 -0.075 0.000 2.019 235 A HA -0.076 4.244 4.320 0.000 0.000 0.219 235 A C 1.417 178.967 177.584 -0.058 0.000 1.164 235 A CA 1.734 53.740 52.037 -0.052 0.000 0.644 235 A CB -0.472 18.513 19.000 -0.026 0.000 0.805 235 A HN 0.334 nan 8.150 nan 0.000 0.449 236 T N -4.116 110.381 114.554 -0.094 0.000 3.332 236 T HA 0.508 4.858 4.350 0.000 0.000 0.385 236 T C -0.313 174.362 174.700 -0.042 0.000 1.695 236 T CA -0.373 61.696 62.100 -0.052 0.000 1.397 236 T CB -0.549 68.304 68.868 -0.026 0.000 1.100 236 T HN 1.142 nan 8.240 nan 0.000 0.669 237 F N 0.000 119.833 119.950 -0.196 0.000 2.286 237 F HA 0.000 4.527 4.527 0.000 0.000 0.279 237 F CA 0.000 57.884 58.000 -0.193 0.000 1.383 237 F CB 0.000 38.902 39.000 -0.163 0.000 1.145 237 F HN 0.000 nan 8.300 nan 0.000 0.574