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 1ahi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFNSDNLRLD GKCAIITGAG AGIGKEIAIT FATAGASVVV SDINADAANH DATA SEQUENCE VVDEIQQLGG QAFACRCDIT SEQELSALAD FAISKLGKVD ILVNNAGGGG DATA SEQUENCE PKPFDMPMAD FRRAYELNVF SFFHLSQLVA PEMEKNGGGV ILTITSMAAE DATA SEQUENCE NKNINMTSYA SSKAAASHLV RNMAFDLGEK NIRVNGIAPG AILTDALKSV DATA SEQUENCE ITPEIEQKML QHTPIRRLGQ PQDIANAALF LCSPAASWVS GQILTVSGGG DATA SEQUENCE VQELN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.354 55.300 0.089 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 F N 5.105 125.063 119.950 0.014 0.000 2.590 2 F HA 0.224 4.751 4.527 0.001 0.000 0.389 2 F C -0.215 175.594 175.800 0.014 0.000 1.049 2 F CA 0.797 58.808 58.000 0.018 0.000 1.199 2 F CB 0.203 39.214 39.000 0.017 0.000 1.058 2 F HN 0.561 nan 8.300 nan 0.000 0.556 3 N N 3.812 122.194 118.700 -0.530 0.000 2.623 3 N HA 0.110 4.850 4.740 0.001 0.000 0.256 3 N C 0.474 175.578 175.510 -0.676 0.000 1.045 3 N CA 0.057 52.812 53.050 -0.492 0.000 0.863 3 N CB 1.167 39.523 38.487 -0.219 0.000 1.182 3 N HN 0.578 nan 8.380 nan 0.000 0.523 4 S N 1.969 117.156 115.700 -0.854 0.000 2.402 4 S HA -0.185 4.286 4.470 0.001 0.000 0.233 4 S C 0.936 175.380 174.600 -0.261 0.000 1.030 4 S CA 1.143 59.003 58.200 -0.566 0.000 1.003 4 S CB -0.117 62.903 63.200 -0.299 0.000 0.813 4 S HN 0.521 nan 8.310 nan 0.000 0.477 5 D N 2.015 122.289 120.400 -0.209 0.000 2.218 5 D HA -0.037 4.603 4.640 0.001 0.000 0.204 5 D C 1.503 177.732 176.300 -0.119 0.000 0.976 5 D CA 0.838 54.760 54.000 -0.130 0.000 0.853 5 D CB -0.687 40.050 40.800 -0.104 0.000 0.939 5 D HN 0.650 nan 8.370 nan 0.000 0.481 6 N N -0.162 118.455 118.700 -0.139 0.000 2.459 6 N HA 0.012 4.753 4.740 0.001 0.000 0.181 6 N C 1.233 176.693 175.510 -0.084 0.000 1.046 6 N CA 0.061 53.048 53.050 -0.104 0.000 0.904 6 N CB 0.207 38.637 38.487 -0.094 0.000 0.964 6 N HN 0.119 nan 8.380 nan 0.000 0.444 7 L N 0.167 121.345 121.223 -0.075 0.000 2.607 7 L HA 0.197 4.538 4.340 0.001 0.000 0.228 7 L C 0.403 177.244 176.870 -0.048 0.000 1.123 7 L CA 0.078 54.905 54.840 -0.021 0.000 0.890 7 L CB 0.139 42.226 42.059 0.046 0.000 1.103 7 L HN 0.025 nan 8.230 nan 0.000 0.468 8 R N -0.297 120.155 120.500 -0.079 0.000 2.828 8 R HA 0.450 4.791 4.340 0.001 0.000 0.264 8 R C -0.547 175.677 176.300 -0.127 0.000 1.022 8 R CA -0.963 55.082 56.100 -0.091 0.000 1.021 8 R CB 1.740 31.999 30.300 -0.068 0.000 1.163 8 R HN -0.139 nan 8.270 nan 0.000 0.494 9 L N 1.654 122.787 121.223 -0.150 0.000 3.094 9 L HA 0.188 4.528 4.340 0.001 0.000 0.254 9 L C -0.644 176.165 176.870 -0.102 0.000 1.298 9 L CA 0.081 54.818 54.840 -0.172 0.000 1.050 9 L CB -0.336 41.548 42.059 -0.292 0.000 1.420 9 L HN 0.432 nan 8.230 nan 0.000 0.548 10 D N 1.208 121.563 120.400 -0.075 0.000 2.520 10 D HA 0.189 4.829 4.640 0.001 0.000 0.243 10 D C 1.354 177.632 176.300 -0.037 0.000 1.160 10 D CA 1.239 55.210 54.000 -0.047 0.000 0.877 10 D CB 0.908 41.683 40.800 -0.042 0.000 1.150 10 D HN 0.476 nan 8.370 nan 0.000 0.494 11 G N 2.256 111.044 108.800 -0.020 0.000 2.155 11 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 11 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 11 G C 0.364 175.258 174.900 -0.010 0.000 0.983 11 G CA 0.206 45.300 45.100 -0.010 0.000 0.676 11 G HN 0.412 nan 8.290 nan 0.000 0.528 12 K N -0.540 119.850 120.400 -0.016 0.000 2.087 12 K HA 0.626 4.946 4.320 0.001 0.000 0.255 12 K C 0.002 176.616 176.600 0.023 0.000 0.988 12 K CA -0.431 55.850 56.287 -0.011 0.000 0.915 12 K CB 1.606 34.081 32.500 -0.041 0.000 1.043 12 K HN 0.180 nan 8.250 nan 0.000 0.457 13 C N 1.401 120.721 119.300 0.034 0.000 2.319 13 C HA 0.685 5.146 4.460 0.001 0.000 0.323 13 C C 0.046 175.087 174.990 0.086 0.000 1.277 13 C CA -0.922 58.133 59.018 0.063 0.000 1.517 13 C CB 0.556 28.318 27.740 0.037 0.000 2.206 13 C HN 0.764 nan 8.230 nan 0.000 0.486 14 A N 4.066 126.965 122.820 0.133 0.000 2.343 14 A HA 0.876 5.196 4.320 0.001 0.000 0.316 14 A C -0.748 176.919 177.584 0.139 0.000 1.104 14 A CA -0.388 51.748 52.037 0.164 0.000 0.768 14 A CB 0.585 19.763 19.000 0.297 0.000 1.213 14 A HN 0.843 nan 8.150 nan 0.000 0.456 15 I N 2.472 123.106 120.570 0.108 0.000 2.392 15 I HA 0.446 4.616 4.170 0.001 0.000 0.295 15 I C -0.723 175.429 176.117 0.059 0.000 0.985 15 I CA -0.335 61.020 61.300 0.092 0.000 1.221 15 I CB 1.495 39.541 38.000 0.076 0.000 1.366 15 I HN 0.491 nan 8.210 nan 0.000 0.467 16 I N 4.851 125.444 120.570 0.039 0.000 2.512 16 I HA 0.232 4.402 4.170 0.001 0.000 0.287 16 I C 0.055 176.167 176.117 -0.007 0.000 1.069 16 I CA -0.524 60.768 61.300 -0.013 0.000 1.056 16 I CB 2.311 40.273 38.000 -0.064 0.000 1.229 16 I HN 0.547 nan 8.210 nan 0.000 0.429 17 T N 1.175 115.721 114.554 -0.013 0.000 2.909 17 T HA 0.517 4.868 4.350 0.001 0.000 0.286 17 T C 1.053 175.740 174.700 -0.022 0.000 1.002 17 T CA 0.090 62.187 62.100 -0.006 0.000 1.074 17 T CB 1.602 70.476 68.868 0.010 0.000 0.984 17 T HN 1.078 nan 8.240 nan 0.000 0.495 18 G N 0.990 109.780 108.800 -0.016 0.000 2.283 18 G HA2 -0.098 3.862 3.960 0.001 0.000 0.280 18 G HA3 -0.098 3.862 3.960 0.001 0.000 0.280 18 G C 0.698 175.579 174.900 -0.032 0.000 1.029 18 G CA 0.090 45.177 45.100 -0.021 0.000 0.840 18 G HN 1.576 nan 8.290 nan 0.000 0.505 19 A N -0.415 122.384 122.820 -0.034 0.000 2.327 19 A HA 0.593 4.913 4.320 0.001 0.000 0.228 19 A C 2.217 179.775 177.584 -0.043 0.000 1.275 19 A CA 1.478 53.486 52.037 -0.047 0.000 0.875 19 A CB -0.144 18.826 19.000 -0.050 0.000 0.925 19 A HN 1.339 nan 8.150 nan 0.000 0.493 20 G N -0.868 107.915 108.800 -0.029 0.000 2.464 20 G HA2 0.383 4.343 3.960 0.001 0.000 0.217 20 G HA3 0.383 4.343 3.960 0.001 0.000 0.217 20 G C 0.602 175.488 174.900 -0.022 0.000 1.138 20 G CA 1.052 46.139 45.100 -0.022 0.000 0.793 20 G HN 0.932 nan 8.290 nan 0.000 0.539 21 A N -2.379 120.426 122.820 -0.023 0.000 2.533 21 A HA 0.775 5.095 4.320 0.001 0.000 0.293 21 A C 1.050 178.618 177.584 -0.027 0.000 1.228 21 A CA 0.363 52.389 52.037 -0.019 0.000 0.689 21 A CB 0.139 19.136 19.000 -0.004 0.000 1.303 21 A HN 1.696 nan 8.150 nan 0.000 0.444 22 G N -0.344 108.443 108.800 -0.022 0.000 2.652 22 G HA2 -0.308 3.652 3.960 0.001 0.000 0.318 22 G HA3 -0.308 3.652 3.960 0.001 0.000 0.318 22 G C 1.072 175.952 174.900 -0.033 0.000 1.295 22 G CA 1.067 46.153 45.100 -0.024 0.000 0.999 22 G HN 1.230 nan 8.290 nan 0.000 0.548 23 I N 1.512 122.061 120.570 -0.036 0.000 2.179 23 I HA -0.084 4.087 4.170 0.001 0.000 0.242 23 I C 3.151 179.226 176.117 -0.070 0.000 1.088 23 I CA 1.863 63.135 61.300 -0.047 0.000 1.357 23 I CB -0.820 37.153 38.000 -0.044 0.000 1.051 23 I HN 0.610 nan 8.210 nan 0.000 0.409 24 G N 0.729 109.486 108.800 -0.073 0.000 2.442 24 G HA2 -0.296 3.664 3.960 0.001 0.000 0.219 24 G HA3 -0.296 3.664 3.960 0.001 0.000 0.219 24 G C 1.709 176.550 174.900 -0.097 0.000 1.141 24 G CA 0.845 45.888 45.100 -0.094 0.000 0.763 24 G HN 0.335 nan 8.290 nan 0.000 0.554 25 K N 0.245 120.601 120.400 -0.074 0.000 2.057 25 K HA -0.115 4.205 4.320 0.001 0.000 0.207 25 K C 2.336 178.891 176.600 -0.075 0.000 1.049 25 K CA 1.604 57.846 56.287 -0.075 0.000 0.931 25 K CB -0.122 32.337 32.500 -0.069 0.000 0.714 25 K HN 0.239 nan 8.250 nan 0.000 0.440 26 E N 0.862 121.023 120.200 -0.065 0.000 2.150 26 E HA -0.077 4.274 4.350 0.001 0.000 0.193 26 E C 1.752 178.315 176.600 -0.061 0.000 0.985 26 E CA 0.943 57.315 56.400 -0.048 0.000 0.814 26 E CB -0.050 29.632 29.700 -0.031 0.000 0.752 26 E HN 0.404 nan 8.360 nan 0.000 0.466 27 I N -0.023 120.467 120.570 -0.134 0.000 2.286 27 I HA -0.214 3.957 4.170 0.001 0.000 0.245 27 I C 2.286 178.226 176.117 -0.295 0.000 1.104 27 I CA 0.867 61.996 61.300 -0.285 0.000 1.397 27 I CB -0.343 37.391 38.000 -0.443 0.000 1.072 27 I HN 0.163 nan 8.210 nan 0.000 0.417 28 A N 1.314 124.022 122.820 -0.187 0.000 1.865 28 A HA -0.212 4.109 4.320 0.001 0.000 0.217 28 A C 2.309 179.900 177.584 0.012 0.000 1.191 28 A CA 1.695 53.681 52.037 -0.084 0.000 0.623 28 A CB -0.909 18.052 19.000 -0.065 0.000 0.826 28 A HN 0.346 nan 8.150 nan 0.000 0.444 29 I N -0.659 119.908 120.570 -0.005 0.000 2.142 29 I HA -0.247 3.923 4.170 0.001 0.000 0.240 29 I C 2.668 178.831 176.117 0.078 0.000 1.078 29 I CA 1.902 63.214 61.300 0.021 0.000 1.343 29 I CB -0.830 37.166 38.000 -0.007 0.000 1.046 29 I HN 0.284 nan 8.210 nan 0.000 0.405 30 T N 0.996 115.611 114.554 0.102 0.000 2.699 30 T HA -0.194 4.157 4.350 0.001 0.000 0.268 30 T C 1.684 176.551 174.700 0.280 0.000 1.036 30 T CA 1.596 63.799 62.100 0.172 0.000 1.147 30 T CB -0.333 68.651 68.868 0.194 0.000 0.862 30 T HN 0.086 nan 8.240 nan 0.000 0.446 31 F N 1.532 121.489 119.950 0.012 0.000 2.113 31 F HA 0.113 4.640 4.527 0.001 0.000 0.297 31 F C 2.665 178.472 175.800 0.011 0.000 1.103 31 F CA 0.256 58.264 58.000 0.014 0.000 1.248 31 F CB -1.311 37.699 39.000 0.017 0.000 0.999 31 F HN 0.144 nan 8.300 nan 0.000 0.475 32 A N -0.926 122.016 122.820 0.204 0.000 1.933 32 A HA -0.156 4.164 4.320 0.001 0.000 0.218 32 A C 2.221 179.841 177.584 0.060 0.000 1.175 32 A CA 2.147 54.244 52.037 0.101 0.000 0.628 32 A CB -1.264 17.776 19.000 0.066 0.000 0.814 32 A HN 0.342 nan 8.150 nan 0.000 0.444 33 T N -0.142 114.452 114.554 0.066 0.000 2.995 33 T HA 0.154 4.504 4.350 0.001 0.000 0.269 33 T C 1.663 176.381 174.700 0.030 0.000 1.091 33 T CA 1.075 63.200 62.100 0.042 0.000 1.128 33 T CB -0.150 68.745 68.868 0.046 0.000 0.891 33 T HN 0.524 nan 8.240 nan 0.000 0.492 34 A N 0.126 122.962 122.820 0.027 0.000 2.307 34 A HA 0.597 4.918 4.320 0.001 0.000 0.218 34 A C 1.726 179.285 177.584 -0.041 0.000 1.228 34 A CA 0.535 52.562 52.037 -0.017 0.000 0.857 34 A CB -0.376 18.591 19.000 -0.054 0.000 0.897 34 A HN 0.576 nan 8.150 nan 0.000 0.495 35 G N -2.276 106.513 108.800 -0.017 0.000 2.184 35 G HA2 0.181 4.141 3.960 0.001 0.000 0.206 35 G HA3 0.181 4.141 3.960 0.001 0.000 0.206 35 G C 0.327 175.219 174.900 -0.013 0.000 0.995 35 G CA 0.016 45.105 45.100 -0.020 0.000 0.651 35 G HN 1.471 nan 8.290 nan 0.000 0.511 36 A N 0.144 122.963 122.820 -0.001 0.000 2.293 36 A HA 0.826 5.146 4.320 0.001 0.000 0.302 36 A C 0.508 178.137 177.584 0.075 0.000 1.119 36 A CA 0.425 52.480 52.037 0.030 0.000 0.823 36 A CB 0.980 20.003 19.000 0.039 0.000 1.097 36 A HN 0.940 nan 8.150 nan 0.000 0.491 37 S N 0.283 116.040 115.700 0.095 0.000 2.457 37 S HA 0.528 4.998 4.470 0.001 0.000 0.289 37 S C -0.250 174.458 174.600 0.180 0.000 1.163 37 S CA -0.467 57.818 58.200 0.141 0.000 1.078 37 S CB 0.974 64.278 63.200 0.173 0.000 0.987 37 S HN 0.556 nan 8.310 nan 0.000 0.482 38 V N 3.175 123.205 119.914 0.193 0.000 2.815 38 V HA 0.510 4.630 4.120 0.001 0.000 0.314 38 V C -0.399 175.857 176.094 0.270 0.000 1.064 38 V CA -0.801 61.619 62.300 0.200 0.000 0.952 38 V CB 2.090 34.001 31.823 0.147 0.000 1.020 38 V HN 0.606 nan 8.190 nan 0.000 0.439 39 V N 3.794 123.850 119.914 0.237 0.000 2.293 39 V HA 0.256 4.376 4.120 0.001 0.000 0.275 39 V C -0.085 176.113 176.094 0.172 0.000 1.021 39 V CA -0.497 61.976 62.300 0.287 0.000 0.815 39 V CB 1.567 33.565 31.823 0.292 0.000 1.025 39 V HN 0.638 nan 8.190 nan 0.000 0.448 40 V N 4.569 124.570 119.914 0.145 0.000 2.397 40 V HA 0.199 4.320 4.120 0.001 0.000 0.262 40 V C 0.729 176.845 176.094 0.037 0.000 1.047 40 V CA 0.475 62.812 62.300 0.063 0.000 1.003 40 V CB 0.987 32.831 31.823 0.035 0.000 1.037 40 V HN 0.814 nan 8.190 nan 0.000 0.480 41 S N 4.283 119.992 115.700 0.016 0.000 2.549 41 S HA 0.626 5.096 4.470 0.001 0.000 0.297 41 S C -0.846 173.743 174.600 -0.018 0.000 1.115 41 S CA -0.533 57.659 58.200 -0.014 0.000 1.059 41 S CB 1.215 64.411 63.200 -0.007 0.000 1.046 41 S HN 0.925 nan 8.310 nan 0.000 0.506 42 D N 2.183 122.567 120.400 -0.026 0.000 2.728 42 D HA 0.139 4.779 4.640 0.001 0.000 0.249 42 D C 0.100 176.388 176.300 -0.020 0.000 1.225 42 D CA -0.488 53.501 54.000 -0.018 0.000 0.748 42 D CB 1.296 42.088 40.800 -0.014 0.000 1.326 42 D HN 0.544 nan 8.370 nan 0.000 0.426 43 I N 1.381 121.944 120.570 -0.011 0.000 3.251 43 I HA -0.003 4.167 4.170 0.001 0.000 0.277 43 I C 0.205 176.317 176.117 -0.008 0.000 1.268 43 I CA 0.443 61.738 61.300 -0.009 0.000 1.449 43 I CB 0.091 38.090 38.000 -0.000 0.000 1.083 43 I HN 0.108 nan 8.210 nan 0.000 0.464 44 N N 0.890 119.586 118.700 -0.007 0.000 2.621 44 N HA 0.275 5.016 4.740 0.001 0.000 0.237 44 N C 0.628 176.137 175.510 -0.001 0.000 0.997 44 N CA 0.239 53.288 53.050 -0.001 0.000 0.918 44 N CB 1.471 39.960 38.487 0.004 0.000 1.122 44 N HN 0.179 nan 8.380 nan 0.000 0.510 45 A N 2.886 125.702 122.820 -0.007 0.000 1.972 45 A HA -0.135 4.186 4.320 0.001 0.000 0.219 45 A C 1.653 179.244 177.584 0.011 0.000 1.169 45 A CA 1.278 53.310 52.037 -0.007 0.000 0.635 45 A CB -0.201 18.789 19.000 -0.016 0.000 0.810 45 A HN 0.710 nan 8.150 nan 0.000 0.446 46 D N 0.066 120.476 120.400 0.017 0.000 2.084 46 D HA -0.117 4.524 4.640 0.001 0.000 0.194 46 D C 2.344 178.679 176.300 0.059 0.000 0.990 46 D CA 1.574 55.592 54.000 0.030 0.000 0.826 46 D CB -0.213 40.599 40.800 0.019 0.000 0.971 46 D HN 0.425 nan 8.370 nan 0.000 0.453 47 A N 1.507 124.359 122.820 0.053 0.000 1.883 47 A HA -0.132 4.188 4.320 0.001 0.000 0.217 47 A C 2.379 179.994 177.584 0.052 0.000 1.186 47 A CA 2.440 54.521 52.037 0.073 0.000 0.624 47 A CB -0.779 18.245 19.000 0.041 0.000 0.822 47 A HN 0.267 nan 8.150 nan 0.000 0.444 48 A N 0.060 122.894 122.820 0.024 0.000 1.908 48 A HA -0.235 4.086 4.320 0.001 0.000 0.218 48 A C 2.008 179.605 177.584 0.021 0.000 1.181 48 A CA 1.813 53.856 52.037 0.009 0.000 0.627 48 A CB -0.683 18.315 19.000 -0.003 0.000 0.818 48 A HN 0.603 nan 8.150 nan 0.000 0.445 49 N N -1.361 117.365 118.700 0.043 0.000 2.244 49 N HA -0.163 4.578 4.740 0.001 0.000 0.183 49 N C 1.726 177.289 175.510 0.088 0.000 1.016 49 N CA 1.524 54.607 53.050 0.054 0.000 0.866 49 N CB -0.408 38.110 38.487 0.052 0.000 0.980 49 N HN 0.754 nan 8.380 nan 0.000 0.430 50 H N 1.529 120.597 119.070 -0.004 0.000 2.353 50 H HA 0.010 4.567 4.556 0.000 0.000 0.300 50 H C 1.937 177.261 175.328 -0.007 0.000 1.090 50 H CA 1.190 57.235 56.048 -0.005 0.000 1.327 50 H CB -0.377 29.381 29.762 -0.005 0.000 1.383 50 H HN -0.124 nan 8.280 nan 0.000 0.508 51 V N 0.066 119.863 119.914 -0.196 0.000 2.343 51 V HA -0.226 3.895 4.120 0.001 0.000 0.247 51 V C 2.827 178.846 176.094 -0.125 0.000 1.051 51 V CA 1.478 63.632 62.300 -0.242 0.000 1.036 51 V CB -0.770 30.966 31.823 -0.145 0.000 0.654 51 V HN 0.309 nan 8.190 nan 0.000 0.451 52 V N 0.254 120.134 119.914 -0.057 0.000 2.287 52 V HA -0.278 3.842 4.120 0.001 0.000 0.248 52 V C 2.330 178.397 176.094 -0.045 0.000 1.053 52 V CA 2.253 64.525 62.300 -0.047 0.000 1.027 52 V CB -0.737 31.072 31.823 -0.024 0.000 0.646 52 V HN 0.548 nan 8.190 nan 0.000 0.447 53 D N -0.246 120.151 120.400 -0.004 0.000 2.104 53 D HA -0.171 4.469 4.640 0.001 0.000 0.194 53 D C 2.245 178.547 176.300 0.003 0.000 0.994 53 D CA 1.329 55.340 54.000 0.018 0.000 0.830 53 D CB -0.193 40.657 40.800 0.084 0.000 0.959 53 D HN 0.540 nan 8.370 nan 0.000 0.452 54 E N 0.152 120.339 120.200 -0.020 0.000 2.077 54 E HA -0.131 4.220 4.350 0.001 0.000 0.193 54 E C 2.399 178.977 176.600 -0.037 0.000 0.989 54 E CA 0.459 56.838 56.400 -0.036 0.000 0.800 54 E CB -0.057 29.576 29.700 -0.111 0.000 0.746 54 E HN 0.311 nan 8.360 nan 0.000 0.452 55 I N 1.071 121.610 120.570 -0.052 0.000 2.226 55 I HA -0.307 3.863 4.170 0.001 0.000 0.245 55 I C 2.447 178.540 176.117 -0.040 0.000 1.100 55 I CA 1.223 62.498 61.300 -0.041 0.000 1.374 55 I CB -0.217 37.756 38.000 -0.046 0.000 1.057 55 I HN 0.147 nan 8.210 nan 0.000 0.413 56 Q N -0.121 119.650 119.800 -0.050 0.000 2.167 56 Q HA -0.257 4.083 4.340 0.001 0.000 0.202 56 Q C 2.173 178.157 176.000 -0.026 0.000 0.970 56 Q CA 1.135 56.909 55.803 -0.049 0.000 0.855 56 Q CB -0.116 28.585 28.738 -0.061 0.000 0.911 56 Q HN 0.382 nan 8.270 nan 0.000 0.438 57 Q N 0.609 120.400 119.800 -0.015 0.000 2.061 57 Q HA -0.137 4.203 4.340 0.001 0.000 0.204 57 Q C 1.544 177.541 176.000 -0.004 0.000 0.984 57 Q CA 1.154 56.955 55.803 -0.003 0.000 0.846 57 Q CB -0.058 28.685 28.738 0.007 0.000 0.902 57 Q HN 0.215 nan 8.270 nan 0.000 0.421 58 L N -0.861 120.358 121.223 -0.007 0.000 2.622 58 L HA 0.141 4.481 4.340 0.001 0.000 0.233 58 L C 1.187 178.055 176.870 -0.004 0.000 1.156 58 L CA 1.621 56.459 54.840 -0.003 0.000 0.866 58 L CB -0.845 41.213 42.059 -0.001 0.000 0.980 58 L HN 0.487 nan 8.230 nan 0.000 0.448 59 G N -1.366 107.427 108.800 -0.011 0.000 2.130 59 G HA2 -0.145 3.815 3.960 0.001 0.000 0.216 59 G HA3 -0.145 3.815 3.960 0.001 0.000 0.216 59 G C 0.582 175.473 174.900 -0.016 0.000 0.999 59 G CA -0.018 45.075 45.100 -0.012 0.000 0.686 59 G HN 0.684 nan 8.290 nan 0.000 0.515 60 G N -1.419 107.367 108.800 -0.024 0.000 2.597 60 G HA2 0.620 4.580 3.960 0.001 0.000 0.317 60 G HA3 0.620 4.580 3.960 0.001 0.000 0.317 60 G C -0.494 174.369 174.900 -0.061 0.000 1.230 60 G CA -0.493 44.592 45.100 -0.026 0.000 0.996 60 G HN 0.185 nan 8.290 nan 0.000 0.490 61 Q N -0.178 119.588 119.800 -0.057 0.000 2.303 61 Q HA 0.597 4.937 4.340 0.001 0.000 0.257 61 Q C -0.369 175.514 176.000 -0.194 0.000 0.941 61 Q CA -0.210 55.517 55.803 -0.127 0.000 0.931 61 Q CB 1.499 30.235 28.738 -0.004 0.000 1.215 61 Q HN 0.741 nan 8.270 nan 0.000 0.437 62 A N 3.217 125.744 122.820 -0.488 0.000 2.604 62 A HA 0.810 5.130 4.320 0.001 0.000 0.295 62 A C -1.701 175.417 177.584 -0.776 0.000 1.067 62 A CA -0.606 51.194 52.037 -0.395 0.000 0.683 62 A CB 1.133 20.047 19.000 -0.145 0.000 1.281 62 A HN 0.514 nan 8.150 nan 0.000 0.407 63 F N 0.319 120.335 119.950 0.111 0.000 2.565 63 F HA 0.727 5.254 4.527 0.000 0.000 0.313 63 F C 0.551 176.472 175.800 0.200 0.000 1.091 63 F CA -0.443 57.670 58.000 0.188 0.000 0.915 63 F CB 2.398 41.548 39.000 0.250 0.000 1.208 63 F HN 0.807 nan 8.300 nan 0.000 0.453 64 A N 1.406 124.405 122.820 0.299 0.000 2.306 64 A HA 0.739 5.060 4.320 0.001 0.000 0.314 64 A C -1.053 176.506 177.584 -0.042 0.000 1.164 64 A CA -0.596 51.512 52.037 0.119 0.000 0.822 64 A CB 1.083 20.121 19.000 0.063 0.000 1.130 64 A HN 0.965 nan 8.150 nan 0.000 0.496 65 C N 2.741 121.945 119.300 -0.160 0.000 2.782 65 C HA 0.659 5.119 4.460 0.001 0.000 0.328 65 C C -0.402 174.468 174.990 -0.200 0.000 1.145 65 C CA -0.762 58.026 59.018 -0.384 0.000 1.358 65 C CB 1.443 28.802 27.740 -0.636 0.000 1.841 65 C HN 0.936 nan 8.230 nan 0.000 0.477 66 R N 4.008 124.399 120.500 -0.182 0.000 2.296 66 R HA 0.463 4.803 4.340 0.001 0.000 0.327 66 R C -0.849 175.399 176.300 -0.087 0.000 1.137 66 R CA 0.160 56.201 56.100 -0.099 0.000 1.020 66 R CB 0.083 30.340 30.300 -0.071 0.000 1.110 66 R HN 0.849 nan 8.270 nan 0.000 0.499 67 C N 4.341 123.603 119.300 -0.063 0.000 2.441 67 C HA 0.420 4.880 4.460 0.001 0.000 0.318 67 C C -0.685 174.299 174.990 -0.010 0.000 1.222 67 C CA -0.837 58.159 59.018 -0.037 0.000 1.474 67 C CB 1.312 29.031 27.740 -0.035 0.000 2.125 67 C HN 0.791 nan 8.230 nan 0.000 0.479 68 D N 4.529 124.932 120.400 0.004 0.000 2.396 68 D HA 0.204 4.844 4.640 0.001 0.000 0.225 68 D C 1.364 177.686 176.300 0.036 0.000 1.121 68 D CA -0.600 53.411 54.000 0.018 0.000 0.853 68 D CB 0.664 41.476 40.800 0.020 0.000 1.043 68 D HN 0.677 nan 8.370 nan 0.000 0.500 69 I N 1.457 122.053 120.570 0.043 0.000 2.657 69 I HA -0.159 4.012 4.170 0.001 0.000 0.261 69 I C 1.261 177.434 176.117 0.093 0.000 1.212 69 I CA 1.240 62.581 61.300 0.068 0.000 1.453 69 I CB -0.641 37.401 38.000 0.071 0.000 1.092 69 I HN 0.298 nan 8.210 nan 0.000 0.452 70 T N -1.941 112.662 114.554 0.082 0.000 3.324 70 T HA 0.213 4.564 4.350 0.001 0.000 0.250 70 T C 0.517 175.270 174.700 0.090 0.000 1.059 70 T CA 0.019 62.178 62.100 0.099 0.000 0.951 70 T CB -0.505 68.415 68.868 0.086 0.000 1.030 70 T HN 0.363 nan 8.240 nan 0.000 0.576 71 S N -0.136 115.614 115.700 0.084 0.000 2.672 71 S HA 0.317 4.787 4.470 0.001 0.000 0.291 71 S C 0.697 175.352 174.600 0.090 0.000 1.145 71 S CA -0.742 57.499 58.200 0.069 0.000 1.013 71 S CB 1.618 64.847 63.200 0.049 0.000 1.017 71 S HN 0.365 nan 8.310 nan 0.000 0.487 72 E N 2.715 122.969 120.200 0.090 0.000 2.150 72 E HA -0.177 4.173 4.350 0.001 0.000 0.193 72 E C 1.273 177.947 176.600 0.123 0.000 0.985 72 E CA 1.088 57.575 56.400 0.144 0.000 0.814 72 E CB -0.016 29.714 29.700 0.050 0.000 0.752 72 E HN 0.612 nan 8.360 nan 0.000 0.466 73 Q N 0.968 120.811 119.800 0.072 0.000 2.124 73 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 73 Q C 1.738 177.768 176.000 0.048 0.000 0.977 73 Q CA 1.207 57.043 55.803 0.054 0.000 0.850 73 Q CB -0.012 28.747 28.738 0.035 0.000 0.901 73 Q HN 0.325 nan 8.270 nan 0.000 0.429 74 E N -0.349 119.879 120.200 0.046 0.000 2.208 74 E HA -0.065 4.285 4.350 0.001 0.000 0.193 74 E C 1.778 178.398 176.600 0.034 0.000 0.988 74 E CA 0.436 56.854 56.400 0.031 0.000 0.828 74 E CB 0.041 29.756 29.700 0.024 0.000 0.763 74 E HN 0.342 nan 8.360 nan 0.000 0.478 75 L N 0.516 121.774 121.223 0.058 0.000 2.095 75 L HA -0.109 4.232 4.340 0.001 0.000 0.204 75 L C 2.460 179.336 176.870 0.010 0.000 1.080 75 L CA 0.711 55.576 54.840 0.041 0.000 0.759 75 L CB -0.226 41.875 42.059 0.071 0.000 0.914 75 L HN 0.040 nan 8.230 nan 0.000 0.439 76 S N 0.460 116.174 115.700 0.023 0.000 2.356 76 S HA -0.178 4.292 4.470 0.001 0.000 0.223 76 S C 2.253 176.867 174.600 0.022 0.000 1.032 76 S CA 1.182 59.386 58.200 0.007 0.000 1.005 76 S CB -0.404 62.817 63.200 0.035 0.000 0.867 76 S HN 0.475 nan 8.310 nan 0.000 0.449 77 A N 2.025 124.864 122.820 0.032 0.000 1.892 77 A HA -0.080 4.240 4.320 0.001 0.000 0.218 77 A C 2.108 179.730 177.584 0.063 0.000 1.188 77 A CA 1.384 53.446 52.037 0.042 0.000 0.631 77 A CB -0.894 18.120 19.000 0.022 0.000 0.822 77 A HN 0.456 nan 8.150 nan 0.000 0.447 78 L N -0.849 120.396 121.223 0.036 0.000 2.046 78 L HA -0.186 4.155 4.340 0.001 0.000 0.208 78 L C 2.763 179.689 176.870 0.094 0.000 1.077 78 L CA 1.938 56.807 54.840 0.048 0.000 0.747 78 L CB -0.711 41.359 42.059 0.018 0.000 0.896 78 L HN 0.444 nan 8.230 nan 0.000 0.432 79 A N -0.519 122.328 122.820 0.046 0.000 1.898 79 A HA -0.214 4.106 4.320 0.001 0.000 0.216 79 A C 1.837 179.443 177.584 0.037 0.000 1.181 79 A CA 1.649 53.702 52.037 0.026 0.000 0.620 79 A CB -0.505 18.480 19.000 -0.026 0.000 0.819 79 A HN 0.440 nan 8.150 nan 0.000 0.442 80 D N -0.913 119.516 120.400 0.048 0.000 2.084 80 D HA -0.144 4.496 4.640 0.001 0.000 0.194 80 D C 1.642 177.976 176.300 0.055 0.000 0.990 80 D CA 1.383 55.407 54.000 0.039 0.000 0.826 80 D CB -0.504 40.325 40.800 0.049 0.000 0.971 80 D HN 0.445 nan 8.370 nan 0.000 0.453 81 F N 1.530 121.454 119.950 -0.044 0.000 2.126 81 F HA -0.220 4.308 4.527 0.001 0.000 0.299 81 F C 2.168 177.912 175.800 -0.093 0.000 1.096 81 F CA 1.842 59.808 58.000 -0.058 0.000 1.255 81 F CB -0.232 38.749 39.000 -0.032 0.000 0.997 81 F HN -0.052 nan 8.300 nan 0.000 0.479 82 A N 0.612 123.517 122.820 0.142 0.000 1.908 82 A HA -0.176 4.144 4.320 0.001 0.000 0.218 82 A C 2.247 179.740 177.584 -0.152 0.000 1.181 82 A CA 2.126 54.167 52.037 0.005 0.000 0.627 82 A CB -1.219 17.831 19.000 0.084 0.000 0.818 82 A HN 0.527 nan 8.150 nan 0.000 0.445 83 I N 0.392 120.896 120.570 -0.109 0.000 2.286 83 I HA -0.204 3.966 4.170 0.001 0.000 0.245 83 I C 2.815 178.818 176.117 -0.190 0.000 1.104 83 I CA 1.465 62.691 61.300 -0.123 0.000 1.397 83 I CB -0.145 37.811 38.000 -0.074 0.000 1.072 83 I HN 0.490 nan 8.210 nan 0.000 0.417 84 S N 0.373 115.933 115.700 -0.233 0.000 2.447 84 S HA -0.078 4.393 4.470 0.001 0.000 0.233 84 S C 1.918 176.282 174.600 -0.393 0.000 1.006 84 S CA 0.655 58.698 58.200 -0.261 0.000 0.957 84 S CB -0.092 62.977 63.200 -0.219 0.000 0.773 84 S HN 0.280 nan 8.310 nan 0.000 0.507 85 K N 0.958 120.992 120.400 -0.611 0.000 2.202 85 K HA 0.363 4.683 4.320 0.001 0.000 0.201 85 K C 1.944 178.134 176.600 -0.684 0.000 1.051 85 K CA 0.528 56.292 56.287 -0.872 0.000 0.977 85 K CB -0.340 31.254 32.500 -1.511 0.000 0.792 85 K HN 0.419 nan 8.250 nan 0.000 0.469 86 L N -0.812 120.143 121.223 -0.446 0.000 2.357 86 L HA 0.162 4.502 4.340 0.001 0.000 0.211 86 L C 1.426 178.213 176.870 -0.139 0.000 1.075 86 L CA 0.734 55.436 54.840 -0.230 0.000 0.830 86 L CB -0.102 41.882 42.059 -0.124 0.000 0.996 86 L HN 0.378 nan 8.230 nan 0.000 0.467 87 G N 1.089 109.801 108.800 -0.146 0.000 2.217 87 G HA2 -0.272 3.689 3.960 0.001 0.000 0.246 87 G HA3 -0.272 3.689 3.960 0.001 0.000 0.246 87 G C 0.267 175.126 174.900 -0.068 0.000 0.990 87 G CA 0.556 45.598 45.100 -0.097 0.000 0.627 87 G HN 0.491 nan 8.290 nan 0.000 0.522 88 K N -1.916 118.448 120.400 -0.060 0.000 2.711 88 K HA 0.654 4.974 4.320 0.001 0.000 0.294 88 K C -1.646 174.939 176.600 -0.026 0.000 1.037 88 K CA -0.799 55.465 56.287 -0.039 0.000 0.858 88 K CB 1.446 33.929 32.500 -0.029 0.000 1.521 88 K HN 0.571 nan 8.250 nan 0.000 0.386 89 V N 1.422 121.327 119.914 -0.015 0.000 2.525 89 V HA 0.265 4.385 4.120 0.001 0.000 0.299 89 V C -0.713 175.385 176.094 0.006 0.000 1.034 89 V CA -0.576 61.725 62.300 0.002 0.000 0.863 89 V CB 1.560 33.385 31.823 0.002 0.000 0.999 89 V HN 0.920 nan 8.190 nan 0.000 0.423 90 D N 3.125 123.536 120.400 0.018 0.000 2.455 90 D HA 0.366 5.006 4.640 0.001 0.000 0.228 90 D C 0.142 176.460 176.300 0.030 0.000 1.070 90 D CA 0.806 54.814 54.000 0.014 0.000 0.881 90 D CB 1.694 42.497 40.800 0.005 0.000 1.087 90 D HN 0.418 nan 8.370 nan 0.000 0.498 91 I N 1.160 121.766 120.570 0.060 0.000 2.656 91 I HA 0.247 4.418 4.170 0.001 0.000 0.292 91 I C -1.296 174.883 176.117 0.105 0.000 1.144 91 I CA -0.596 60.761 61.300 0.096 0.000 1.038 91 I CB 3.438 41.531 38.000 0.156 0.000 1.244 91 I HN -0.250 nan 8.210 nan 0.000 0.420 92 L N 6.648 127.930 121.223 0.098 0.000 2.356 92 L HA 0.648 4.988 4.340 0.001 0.000 0.277 92 L C -1.405 175.513 176.870 0.080 0.000 0.996 92 L CA -0.730 54.161 54.840 0.085 0.000 0.822 92 L CB 1.950 44.059 42.059 0.083 0.000 1.256 92 L HN 0.319 nan 8.230 nan 0.000 0.413 93 V N 4.252 124.189 119.914 0.039 0.000 2.305 93 V HA 0.202 4.323 4.120 0.001 0.000 0.275 93 V C 0.043 176.116 176.094 -0.035 0.000 1.020 93 V CA -0.637 61.649 62.300 -0.023 0.000 0.811 93 V CB 1.348 33.091 31.823 -0.133 0.000 1.031 93 V HN 0.737 nan 8.190 nan 0.000 0.439 94 N N 3.318 122.000 118.700 -0.031 0.000 2.448 94 N HA 0.115 4.856 4.740 0.001 0.000 0.250 94 N C 0.892 176.336 175.510 -0.109 0.000 1.136 94 N CA -0.001 53.028 53.050 -0.037 0.000 0.953 94 N CB 0.407 38.898 38.487 0.006 0.000 1.251 94 N HN 0.692 nan 8.380 nan 0.000 0.502 95 N N 3.229 121.883 118.700 -0.077 0.000 2.510 95 N HA 0.144 4.884 4.740 0.001 0.000 0.186 95 N C 0.105 175.579 175.510 -0.059 0.000 1.051 95 N CA -0.074 52.925 53.050 -0.085 0.000 0.877 95 N CB 0.209 38.644 38.487 -0.087 0.000 1.183 95 N HN 0.454 nan 8.380 nan 0.000 0.443 96 A N -0.482 122.318 122.820 -0.033 0.000 2.520 96 A HA 0.526 4.847 4.320 0.001 0.000 0.235 96 A C 0.837 178.415 177.584 -0.011 0.000 1.065 96 A CA 0.715 52.743 52.037 -0.014 0.000 0.764 96 A CB -0.444 18.558 19.000 0.002 0.000 1.002 96 A HN 0.649 nan 8.150 nan 0.000 0.502 97 G N -0.638 108.162 108.800 0.000 0.000 2.441 97 G HA2 0.740 4.701 3.960 0.001 0.000 0.225 97 G HA3 0.740 4.701 3.960 0.001 0.000 0.225 97 G C 0.125 175.046 174.900 0.035 0.000 1.200 97 G CA 0.674 45.779 45.100 0.008 0.000 0.947 97 G HN 2.725 nan 8.290 nan 0.000 0.484 98 G N -2.763 106.093 108.800 0.093 0.000 2.318 98 G HA2 0.585 4.546 3.960 0.001 0.000 0.367 98 G HA3 0.585 4.546 3.960 0.001 0.000 0.367 98 G C 0.852 175.861 174.900 0.182 0.000 1.260 98 G CA 1.249 46.428 45.100 0.132 0.000 1.055 98 G HN 2.742 nan 8.290 nan 0.000 0.484 99 G N -1.950 106.874 108.800 0.040 0.000 3.736 99 G HA2 0.575 4.535 3.960 0.001 0.000 0.196 99 G HA3 0.575 4.535 3.960 0.001 0.000 0.196 99 G C 1.826 176.654 174.900 -0.120 0.000 1.811 99 G CA 1.441 46.565 45.100 0.041 0.000 1.175 99 G HN 3.147 nan 8.290 nan 0.000 0.429 100 G N 0.770 109.287 108.800 -0.472 0.000 2.855 100 G HA2 0.166 4.127 3.960 0.001 0.000 0.352 100 G HA3 0.166 4.127 3.960 0.001 0.000 0.352 100 G C -2.099 172.669 174.900 -0.220 0.000 1.415 100 G CA 0.132 44.904 45.100 -0.547 0.000 0.871 100 G HN 0.999 nan 8.290 nan 0.000 0.543 101 P HA 0.352 nan 4.420 nan 0.000 0.263 101 P C -0.080 177.221 177.300 0.001 0.000 1.175 101 P CA 0.712 63.788 63.100 -0.039 0.000 0.761 101 P CB 0.470 32.144 31.700 -0.045 0.000 0.794 102 K N 3.215 123.645 120.400 0.050 0.000 2.543 102 K HA 0.399 4.719 4.320 0.001 0.000 0.255 102 K C -2.744 173.914 176.600 0.095 0.000 0.934 102 K CA -2.032 54.294 56.287 0.065 0.000 0.810 102 K CB 1.714 34.261 32.500 0.080 0.000 1.315 102 K HN 0.189 nan 8.250 nan 0.000 0.433 103 P HA 0.007 nan 4.420 nan 0.000 0.272 103 P C 0.299 177.688 177.300 0.148 0.000 1.223 103 P CA -0.208 62.962 63.100 0.117 0.000 0.784 103 P CB 0.488 32.241 31.700 0.088 0.000 0.923 104 F N 2.825 122.809 119.950 0.057 0.000 2.216 104 F HA -0.206 4.321 4.527 0.000 0.000 0.300 104 F C 1.335 177.161 175.800 0.044 0.000 1.085 104 F CA 2.076 60.110 58.000 0.057 0.000 1.326 104 F CB -0.487 38.535 39.000 0.037 0.000 1.027 104 F HN 0.255 nan 8.300 nan 0.000 0.497 105 D N 0.430 120.856 120.400 0.043 0.000 2.324 105 D HA -0.035 4.605 4.640 0.001 0.000 0.235 105 D C 0.881 177.144 176.300 -0.061 0.000 1.095 105 D CA 0.028 54.005 54.000 -0.039 0.000 0.871 105 D CB -1.203 39.642 40.800 0.074 0.000 0.906 105 D HN 0.466 nan 8.370 nan 0.000 0.522 106 M N -1.063 118.505 119.600 -0.053 0.000 2.243 106 M HA 0.253 4.733 4.480 0.001 0.000 0.309 106 M C -2.189 174.099 176.300 -0.020 0.000 1.050 106 M CA -0.987 54.309 55.300 -0.006 0.000 1.139 106 M CB -0.221 32.404 32.600 0.042 0.000 1.457 106 M HN -0.303 nan 8.290 nan 0.000 0.440 107 P HA 0.140 nan 4.420 nan 0.000 0.271 107 P C 0.484 177.807 177.300 0.037 0.000 1.218 107 P CA -0.440 62.667 63.100 0.011 0.000 0.780 107 P CB 0.542 32.256 31.700 0.024 0.000 0.901 108 M N 1.531 121.142 119.600 0.019 0.000 2.267 108 M HA -0.158 4.322 4.480 0.001 0.000 0.263 108 M C 1.826 178.199 176.300 0.122 0.000 1.063 108 M CA 1.636 56.971 55.300 0.058 0.000 1.090 108 M CB -1.866 30.738 32.600 0.007 0.000 1.392 108 M HN 0.484 nan 8.290 nan 0.000 0.422 109 A N 0.244 123.113 122.820 0.082 0.000 1.940 109 A HA -0.193 4.127 4.320 0.001 0.000 0.219 109 A C 1.841 179.487 177.584 0.104 0.000 1.176 109 A CA 2.087 54.174 52.037 0.085 0.000 0.631 109 A CB -0.650 18.384 19.000 0.056 0.000 0.814 109 A HN 0.409 nan 8.150 nan 0.000 0.446 110 D N -1.606 118.857 120.400 0.104 0.000 2.194 110 D HA -0.035 4.605 4.640 0.001 0.000 0.204 110 D C 1.542 177.919 176.300 0.130 0.000 0.964 110 D CA 0.779 54.839 54.000 0.099 0.000 0.846 110 D CB -0.368 40.480 40.800 0.081 0.000 0.962 110 D HN 0.487 nan 8.370 nan 0.000 0.490 111 F N 1.744 121.727 119.950 0.055 0.000 2.113 111 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 111 F C 2.226 178.135 175.800 0.180 0.000 1.103 111 F CA 1.315 59.371 58.000 0.094 0.000 1.248 111 F CB 0.118 39.135 39.000 0.029 0.000 0.999 111 F HN -0.228 nan 8.300 nan 0.000 0.475 112 R N -0.193 120.473 120.500 0.277 0.000 2.120 112 R HA -0.123 4.218 4.340 0.001 0.000 0.234 112 R C 2.425 178.845 176.300 0.199 0.000 1.123 112 R CA 0.849 57.092 56.100 0.237 0.000 0.975 112 R CB -0.401 30.027 30.300 0.214 0.000 0.866 112 R HN 0.202 nan 8.270 nan 0.000 0.446 113 R N 0.759 121.337 120.500 0.131 0.000 2.091 113 R HA -0.128 4.213 4.340 0.001 0.000 0.238 113 R C 2.123 178.453 176.300 0.050 0.000 1.136 113 R CA 1.686 57.843 56.100 0.094 0.000 0.959 113 R CB -0.414 29.926 30.300 0.066 0.000 0.856 113 R HN 0.233 nan 8.270 nan 0.000 0.437 114 A N -0.228 122.584 122.820 -0.014 0.000 1.940 114 A HA -0.201 4.119 4.320 0.001 0.000 0.219 114 A C 1.940 179.364 177.584 -0.268 0.000 1.176 114 A CA 1.374 53.328 52.037 -0.138 0.000 0.631 114 A CB -0.676 18.168 19.000 -0.260 0.000 0.814 114 A HN 0.401 nan 8.150 nan 0.000 0.446 115 Y N 0.004 120.151 120.300 -0.255 0.000 2.263 115 Y HA -0.080 4.470 4.550 0.001 0.000 0.292 115 Y C 2.573 178.257 175.900 -0.360 0.000 1.130 115 Y CA 1.291 59.139 58.100 -0.420 0.000 1.179 115 Y CB -0.019 38.131 38.460 -0.517 0.000 0.998 115 Y HN 0.278 nan 8.280 nan 0.000 0.532 116 E N 0.246 120.507 120.200 0.101 0.000 2.051 116 E HA -0.164 4.187 4.350 0.001 0.000 0.192 116 E C 2.276 178.945 176.600 0.115 0.000 0.991 116 E CA 1.104 57.642 56.400 0.230 0.000 0.799 116 E CB -0.583 29.252 29.700 0.225 0.000 0.748 116 E HN 0.459 nan 8.360 nan 0.000 0.449 117 L N 1.118 122.367 121.223 0.043 0.000 2.093 117 L HA -0.127 4.214 4.340 0.001 0.000 0.208 117 L C 1.778 178.644 176.870 -0.007 0.000 1.085 117 L CA 0.948 55.804 54.840 0.026 0.000 0.755 117 L CB -0.190 41.878 42.059 0.014 0.000 0.904 117 L HN 0.071 nan 8.230 nan 0.000 0.435 118 N N -1.817 116.825 118.700 -0.097 0.000 2.294 118 N HA 0.061 4.801 4.740 0.001 0.000 0.186 118 N C 1.285 176.756 175.510 -0.065 0.000 1.107 118 N CA 0.600 53.575 53.050 -0.125 0.000 0.884 118 N CB 1.239 39.569 38.487 -0.262 0.000 1.030 118 N HN 0.153 nan 8.380 nan 0.000 0.482 119 V N -0.268 119.571 119.914 -0.124 0.000 3.054 119 V HA 0.129 4.250 4.120 0.001 0.000 0.227 119 V C 1.527 177.685 176.094 0.106 0.000 1.252 119 V CA 0.269 62.533 62.300 -0.059 0.000 1.279 119 V CB -0.482 31.149 31.823 -0.320 0.000 1.118 119 V HN -0.125 nan 8.190 nan 0.000 0.504 120 F N 2.669 122.737 119.950 0.198 0.000 2.134 120 F HA -0.150 4.378 4.527 0.001 0.000 0.299 120 F C 2.858 178.792 175.800 0.222 0.000 1.097 120 F CA 1.465 59.585 58.000 0.200 0.000 1.264 120 F CB -1.446 37.642 39.000 0.147 0.000 1.001 120 F HN 0.276 nan 8.300 nan 0.000 0.479 121 S N 0.651 116.567 115.700 0.359 0.000 2.353 121 S HA -0.282 4.188 4.470 0.001 0.000 0.222 121 S C 2.005 176.778 174.600 0.289 0.000 1.035 121 S CA 1.212 59.583 58.200 0.285 0.000 1.025 121 S CB -1.629 61.696 63.200 0.208 0.000 0.902 121 S HN 0.321 nan 8.310 nan 0.000 0.440 122 F N 2.430 122.465 119.950 0.141 0.000 2.095 122 F HA -0.030 4.498 4.527 0.001 0.000 0.298 122 F C 1.945 177.839 175.800 0.155 0.000 1.104 122 F CA 1.007 59.072 58.000 0.109 0.000 1.232 122 F CB -1.039 38.005 39.000 0.073 0.000 0.987 122 F HN 0.235 nan 8.300 nan 0.000 0.475 123 F N 0.556 120.327 119.950 -0.299 0.000 2.102 123 F HA -0.154 4.374 4.527 0.000 0.000 0.298 123 F C 2.687 178.427 175.800 -0.101 0.000 1.105 123 F CA 2.310 60.089 58.000 -0.368 0.000 1.239 123 F CB -1.108 37.820 39.000 -0.119 0.000 0.991 123 F HN 0.181 nan 8.300 nan 0.000 0.474 124 H N -0.210 118.787 119.070 -0.121 0.000 2.357 124 H HA -0.119 4.437 4.556 0.000 0.000 0.301 124 H C 2.056 177.272 175.328 -0.187 0.000 1.082 124 H CA 1.966 57.908 56.048 -0.176 0.000 1.342 124 H CB -0.591 29.178 29.762 0.012 0.000 1.389 124 H HN 0.308 nan 8.280 nan 0.000 0.511 125 L N -0.052 121.068 121.223 -0.171 0.000 2.083 125 L HA -0.111 4.229 4.340 0.001 0.000 0.209 125 L C 2.229 178.967 176.870 -0.219 0.000 1.083 125 L CA 1.695 56.422 54.840 -0.189 0.000 0.752 125 L CB -0.947 41.103 42.059 -0.015 0.000 0.899 125 L HN 0.195 nan 8.230 nan 0.000 0.433 126 S N -0.972 114.569 115.700 -0.265 0.000 2.402 126 S HA -0.190 4.281 4.470 0.001 0.000 0.229 126 S C 1.820 176.228 174.600 -0.320 0.000 1.021 126 S CA 1.077 59.117 58.200 -0.267 0.000 0.974 126 S CB -0.176 62.806 63.200 -0.364 0.000 0.800 126 S HN 0.571 nan 8.310 nan 0.000 0.484 127 Q N 0.137 119.665 119.800 -0.454 0.000 2.079 127 Q HA -0.062 4.279 4.340 0.001 0.000 0.200 127 Q C 1.921 177.763 176.000 -0.262 0.000 0.974 127 Q CA 0.958 56.538 55.803 -0.370 0.000 0.840 127 Q CB -0.250 28.271 28.738 -0.361 0.000 0.898 127 Q HN 0.336 nan 8.270 nan 0.000 0.430 128 L N -0.350 120.679 121.223 -0.324 0.000 1.994 128 L HA -0.159 4.182 4.340 0.001 0.000 0.208 128 L C 2.253 179.037 176.870 -0.144 0.000 1.071 128 L CA 1.436 56.132 54.840 -0.239 0.000 0.745 128 L CB -1.014 40.873 42.059 -0.285 0.000 0.892 128 L HN 0.057 nan 8.230 nan 0.000 0.431 129 V N -0.545 119.290 119.914 -0.130 0.000 2.548 129 V HA -0.175 3.945 4.120 0.001 0.000 0.249 129 V C 2.668 178.723 176.094 -0.065 0.000 1.055 129 V CA 1.123 63.378 62.300 -0.076 0.000 1.065 129 V CB -0.948 30.846 31.823 -0.049 0.000 0.681 129 V HN 0.465 nan 8.190 nan 0.000 0.462 130 A N 0.876 123.645 122.820 -0.084 0.000 1.903 130 A HA -0.199 4.121 4.320 0.001 0.000 0.219 130 A C 0.517 178.072 177.584 -0.048 0.000 1.191 130 A CA 2.454 54.452 52.037 -0.065 0.000 0.638 130 A CB -1.968 16.982 19.000 -0.084 0.000 0.823 130 A HN 0.542 nan 8.150 nan 0.000 0.451 131 P HA -0.103 nan 4.420 nan 0.000 0.218 131 P C 1.269 178.550 177.300 -0.032 0.000 1.149 131 P CA 1.061 64.138 63.100 -0.038 0.000 0.817 131 P CB 0.035 31.710 31.700 -0.041 0.000 0.785 132 E N -0.814 119.364 120.200 -0.035 0.000 2.046 132 E HA -0.084 4.266 4.350 0.001 0.000 0.190 132 E C 2.019 178.604 176.600 -0.024 0.000 0.982 132 E CA 1.234 57.617 56.400 -0.030 0.000 0.800 132 E CB -0.710 28.971 29.700 -0.031 0.000 0.756 132 E HN 0.323 nan 8.360 nan 0.000 0.449 133 M N 0.474 120.060 119.600 -0.022 0.000 2.067 133 M HA -0.168 4.313 4.480 0.001 0.000 0.260 133 M C 2.393 178.684 176.300 -0.016 0.000 1.069 133 M CA 1.469 56.759 55.300 -0.016 0.000 1.117 133 M CB -0.482 32.111 32.600 -0.013 0.000 1.334 133 M HN 0.073 nan 8.290 nan 0.000 0.407 134 E N 1.638 121.827 120.200 -0.018 0.000 2.108 134 E HA -0.303 4.048 4.350 0.001 0.000 0.203 134 E C 1.839 178.430 176.600 -0.014 0.000 1.022 134 E CA 2.285 58.676 56.400 -0.015 0.000 0.823 134 E CB -0.145 29.545 29.700 -0.016 0.000 0.744 134 E HN 0.597 nan 8.360 nan 0.000 0.456 135 K N -0.412 119.978 120.400 -0.016 0.000 2.288 135 K HA -0.068 4.252 4.320 0.001 0.000 0.201 135 K C 1.343 177.934 176.600 -0.016 0.000 1.048 135 K CA 1.288 57.566 56.287 -0.016 0.000 0.956 135 K CB -0.022 32.468 32.500 -0.017 0.000 0.746 135 K HN 0.046 nan 8.250 nan 0.000 0.461 136 N N 0.712 119.403 118.700 -0.016 0.000 2.461 136 N HA 0.012 4.752 4.740 0.001 0.000 0.188 136 N C 0.703 176.204 175.510 -0.015 0.000 1.134 136 N CA 1.088 54.129 53.050 -0.016 0.000 0.878 136 N CB 0.908 39.386 38.487 -0.016 0.000 0.972 136 N HN 0.588 nan 8.380 nan 0.000 0.456 137 G N -0.412 108.380 108.800 -0.013 0.000 2.134 137 G HA2 -0.037 3.923 3.960 0.001 0.000 0.209 137 G HA3 -0.037 3.923 3.960 0.001 0.000 0.209 137 G C 0.336 175.229 174.900 -0.011 0.000 0.993 137 G CA 0.165 45.258 45.100 -0.012 0.000 0.669 137 G HN 0.764 nan 8.290 nan 0.000 0.519 138 G N -2.312 106.481 108.800 -0.011 0.000 2.361 138 G HA2 0.680 4.641 3.960 0.001 0.000 0.331 138 G HA3 0.680 4.641 3.960 0.001 0.000 0.331 138 G C 0.178 175.072 174.900 -0.010 0.000 1.324 138 G CA 1.050 46.143 45.100 -0.011 0.000 0.984 138 G HN 2.382 nan 8.290 nan 0.000 0.586 139 G N -2.412 106.383 108.800 -0.009 0.000 2.340 139 G HA2 0.730 4.690 3.960 0.001 0.000 0.299 139 G HA3 0.730 4.690 3.960 0.001 0.000 0.299 139 G C -1.808 173.093 174.900 0.002 0.000 1.291 139 G CA 0.493 45.591 45.100 -0.003 0.000 0.841 139 G HN 1.755 nan 8.290 nan 0.000 0.500 140 V N 0.436 120.360 119.914 0.017 0.000 2.733 140 V HA 0.613 4.733 4.120 0.001 0.000 0.306 140 V C -0.472 175.656 176.094 0.057 0.000 1.084 140 V CA -0.554 61.762 62.300 0.027 0.000 0.905 140 V CB 1.708 33.544 31.823 0.022 0.000 1.010 140 V HN 0.710 nan 8.190 nan 0.000 0.424 141 I N 4.963 125.574 120.570 0.068 0.000 2.474 141 I HA 0.558 4.728 4.170 0.001 0.000 0.294 141 I C -0.994 175.185 176.117 0.102 0.000 1.005 141 I CA -0.721 60.645 61.300 0.109 0.000 1.113 141 I CB 2.064 40.153 38.000 0.149 0.000 1.289 141 I HN 0.319 nan 8.210 nan 0.000 0.436 142 L N 4.930 126.201 121.223 0.081 0.000 2.431 142 L HA 0.622 4.963 4.340 0.001 0.000 0.266 142 L C -1.095 175.731 176.870 -0.074 0.000 0.978 142 L CA -0.081 54.772 54.840 0.022 0.000 0.822 142 L CB 2.482 44.565 42.059 0.041 0.000 1.310 142 L HN 0.647 nan 8.230 nan 0.000 0.409 143 T N 4.113 118.558 114.554 -0.183 0.000 2.893 143 T HA 0.550 4.900 4.350 0.001 0.000 0.291 143 T C -0.257 174.297 174.700 -0.244 0.000 1.028 143 T CA -0.575 61.302 62.100 -0.372 0.000 0.995 143 T CB 2.266 70.654 68.868 -0.799 0.000 1.051 143 T HN 0.284 nan 8.240 nan 0.000 0.470 144 I N 2.883 123.319 120.570 -0.222 0.000 2.287 144 I HA 0.266 4.436 4.170 0.001 0.000 0.290 144 I C 1.079 177.100 176.117 -0.160 0.000 1.069 144 I CA -0.081 61.132 61.300 -0.145 0.000 1.237 144 I CB 0.138 38.076 38.000 -0.104 0.000 1.418 144 I HN 0.745 nan 8.210 nan 0.000 0.481 145 T N 4.000 118.466 114.554 -0.147 0.000 3.753 145 T HA 0.463 4.813 4.350 0.001 0.000 0.299 145 T C 0.227 174.865 174.700 -0.103 0.000 1.202 145 T CA -0.044 61.965 62.100 -0.151 0.000 0.945 145 T CB 0.994 69.777 68.868 -0.142 0.000 2.279 145 T HN 0.592 nan 8.240 nan 0.000 0.509 146 S N -1.797 113.845 115.700 -0.097 0.000 2.595 146 S HA 0.348 4.819 4.470 0.001 0.000 0.270 146 S C 0.487 175.064 174.600 -0.038 0.000 1.145 146 S CA -0.603 57.567 58.200 -0.050 0.000 0.825 146 S CB 0.809 63.972 63.200 -0.061 0.000 1.107 146 S HN 0.598 nan 8.310 nan 0.000 0.461 147 M N 1.979 121.580 119.600 0.002 0.000 2.394 147 M HA 0.048 4.528 4.480 0.001 0.000 0.264 147 M C 2.077 178.378 176.300 0.001 0.000 1.073 147 M CA 1.295 56.597 55.300 0.003 0.000 1.111 147 M CB -0.553 32.058 32.600 0.018 0.000 1.401 147 M HN 0.771 nan 8.290 nan 0.000 0.448 148 A N 0.486 123.313 122.820 0.012 0.000 2.125 148 A HA 0.042 4.363 4.320 0.001 0.000 0.219 148 A C 2.247 179.797 177.584 -0.056 0.000 1.156 148 A CA 1.511 53.554 52.037 0.009 0.000 0.671 148 A CB -0.612 18.432 19.000 0.075 0.000 0.794 148 A HN 0.492 nan 8.150 nan 0.000 0.459 149 A N -0.835 121.933 122.820 -0.087 0.000 2.168 149 A HA -0.002 4.318 4.320 0.001 0.000 0.215 149 A C 1.718 179.274 177.584 -0.048 0.000 1.152 149 A CA 1.443 53.425 52.037 -0.090 0.000 0.716 149 A CB -0.165 18.779 19.000 -0.094 0.000 0.794 149 A HN 0.631 nan 8.150 nan 0.000 0.465 150 E N -1.115 119.067 120.200 -0.030 0.000 2.444 150 E HA 0.052 4.403 4.350 0.001 0.000 0.209 150 E C -0.271 176.323 176.600 -0.010 0.000 0.806 150 E CA -0.477 55.912 56.400 -0.018 0.000 1.240 150 E CB 0.153 29.845 29.700 -0.013 0.000 1.238 150 E HN 0.419 nan 8.360 nan 0.000 0.591 151 N N 2.043 120.740 118.700 -0.004 0.000 2.326 151 N HA 0.143 4.884 4.740 0.001 0.000 0.239 151 N C -0.486 175.028 175.510 0.008 0.000 1.301 151 N CA 0.529 53.581 53.050 0.002 0.000 0.909 151 N CB 0.527 39.021 38.487 0.011 0.000 1.156 151 N HN -0.060 nan 8.380 nan 0.000 0.462 152 K N 0.784 121.189 120.400 0.008 0.000 2.482 152 K HA 0.511 4.831 4.320 0.001 0.000 0.251 152 K C -0.729 175.882 176.600 0.018 0.000 0.936 152 K CA -0.754 55.543 56.287 0.016 0.000 0.791 152 K CB 1.890 34.395 32.500 0.008 0.000 1.213 152 K HN 0.412 nan 8.250 nan 0.000 0.428 153 N N 1.248 119.967 118.700 0.031 0.000 3.261 153 N HA 0.329 5.069 4.740 0.001 0.000 0.248 153 N C -1.617 173.919 175.510 0.044 0.000 1.498 153 N CA -0.660 52.408 53.050 0.029 0.000 0.884 153 N CB 1.304 39.808 38.487 0.028 0.000 1.428 153 N HN 0.566 nan 8.380 nan 0.000 0.517 154 I N 1.440 122.033 120.570 0.039 0.000 2.662 154 I HA 0.201 4.371 4.170 0.001 0.000 0.291 154 I C 0.127 176.285 176.117 0.069 0.000 1.046 154 I CA 0.079 61.409 61.300 0.051 0.000 1.361 154 I CB 0.233 38.254 38.000 0.034 0.000 1.429 154 I HN 0.578 nan 8.210 nan 0.000 0.558 155 N N 5.887 124.645 118.700 0.096 0.000 2.754 155 N HA -0.165 4.575 4.740 0.001 0.000 0.248 155 N C -0.404 175.171 175.510 0.108 0.000 1.093 155 N CA 0.749 53.861 53.050 0.103 0.000 0.699 155 N CB -0.690 37.837 38.487 0.068 0.000 1.016 155 N HN 0.561 nan 8.380 nan 0.000 0.552 156 M N -1.362 118.319 119.600 0.134 0.000 2.687 156 M HA 0.081 4.562 4.480 0.001 0.000 0.413 156 M C 1.731 178.132 176.300 0.168 0.000 1.216 156 M CA 0.352 55.743 55.300 0.152 0.000 0.871 156 M CB -0.291 32.392 32.600 0.138 0.000 1.481 156 M HN 0.185 nan 8.290 nan 0.000 0.521 157 T N -0.558 114.122 114.554 0.211 0.000 2.607 157 T HA -0.163 4.187 4.350 0.001 0.000 0.267 157 T C 2.003 176.863 174.700 0.267 0.000 1.049 157 T CA 2.521 64.792 62.100 0.285 0.000 1.162 157 T CB -0.628 68.471 68.868 0.386 0.000 0.863 157 T HN 0.411 nan 8.240 nan 0.000 0.424 158 S N 0.930 116.743 115.700 0.188 0.000 2.345 158 S HA -0.139 4.332 4.470 0.001 0.000 0.220 158 S C 2.014 176.496 174.600 -0.196 0.000 1.031 158 S CA 1.085 59.149 58.200 -0.227 0.000 0.996 158 S CB -1.238 61.835 63.200 -0.212 0.000 0.882 158 S HN 0.549 nan 8.310 nan 0.000 0.445 159 Y N 2.857 123.067 120.300 -0.150 0.000 2.114 159 Y HA 0.027 4.577 4.550 0.001 0.000 0.284 159 Y C 2.794 178.602 175.900 -0.153 0.000 1.143 159 Y CA 1.109 59.114 58.100 -0.158 0.000 1.135 159 Y CB -1.121 37.285 38.460 -0.090 0.000 0.980 159 Y HN 0.335 nan 8.280 nan 0.000 0.499 160 A N -0.403 122.350 122.820 -0.111 0.000 1.877 160 A HA -0.198 4.123 4.320 0.001 0.000 0.216 160 A C 2.441 179.916 177.584 -0.181 0.000 1.186 160 A CA 2.402 54.343 52.037 -0.159 0.000 0.620 160 A CB -1.358 17.641 19.000 -0.000 0.000 0.822 160 A HN 0.594 nan 8.150 nan 0.000 0.443 161 S N 0.630 116.268 115.700 -0.102 0.000 2.383 161 S HA -0.178 4.292 4.470 0.001 0.000 0.227 161 S C 2.106 176.571 174.600 -0.225 0.000 1.026 161 S CA 1.704 59.874 58.200 -0.050 0.000 0.981 161 S CB -0.911 62.388 63.200 0.165 0.000 0.818 161 S HN 0.880 nan 8.310 nan 0.000 0.472 162 S N 2.301 117.666 115.700 -0.558 0.000 2.368 162 S HA 0.029 4.499 4.470 0.001 0.000 0.224 162 S C 1.854 176.133 174.600 -0.536 0.000 1.029 162 S CA 0.542 58.191 58.200 -0.918 0.000 0.988 162 S CB -0.403 62.044 63.200 -1.255 0.000 0.838 162 S HN 0.270 nan 8.310 nan 0.000 0.462 163 K N 2.044 122.140 120.400 -0.506 0.000 2.097 163 K HA 0.204 4.524 4.320 0.001 0.000 0.206 163 K C 2.431 178.895 176.600 -0.228 0.000 1.049 163 K CA 1.264 57.313 56.287 -0.396 0.000 0.933 163 K CB -1.077 31.118 32.500 -0.509 0.000 0.717 163 K HN 0.516 nan 8.250 nan 0.000 0.442 164 A N 1.266 123.972 122.820 -0.190 0.000 1.930 164 A HA -0.050 4.271 4.320 0.001 0.000 0.217 164 A C 2.385 179.953 177.584 -0.028 0.000 1.175 164 A CA 1.882 53.867 52.037 -0.087 0.000 0.627 164 A CB -0.484 18.477 19.000 -0.065 0.000 0.815 164 A HN 0.278 nan 8.150 nan 0.000 0.443 165 A N -0.080 122.710 122.820 -0.051 0.000 1.898 165 A HA 0.194 4.515 4.320 0.001 0.000 0.216 165 A C 2.497 180.115 177.584 0.056 0.000 1.181 165 A CA 1.950 54.003 52.037 0.026 0.000 0.620 165 A CB -0.986 18.025 19.000 0.018 0.000 0.819 165 A HN 1.010 nan 8.150 nan 0.000 0.442 166 A N -0.484 122.336 122.820 -0.000 0.000 1.902 166 A HA -0.085 4.235 4.320 0.001 0.000 0.217 166 A C 2.438 180.090 177.584 0.113 0.000 1.181 166 A CA 2.116 54.211 52.037 0.096 0.000 0.623 166 A CB -0.876 18.099 19.000 -0.041 0.000 0.818 166 A HN 0.449 nan 8.150 nan 0.000 0.443 167 S N -1.366 114.358 115.700 0.040 0.000 2.383 167 S HA -0.151 4.319 4.470 0.001 0.000 0.227 167 S C 1.939 176.625 174.600 0.143 0.000 1.026 167 S CA 1.503 59.739 58.200 0.060 0.000 0.981 167 S CB -0.440 62.774 63.200 0.024 0.000 0.818 167 S HN 0.780 nan 8.310 nan 0.000 0.472 168 H N 1.088 120.182 119.070 0.040 0.000 2.462 168 H HA 0.237 4.793 4.556 0.001 0.000 0.292 168 H C 1.850 177.228 175.328 0.082 0.000 1.049 168 H CA 0.708 56.786 56.048 0.049 0.000 1.334 168 H CB -0.330 29.448 29.762 0.027 0.000 1.404 168 H HN 0.231 nan 8.280 nan 0.000 0.544 169 L N -0.774 120.507 121.223 0.097 0.000 1.989 169 L HA -0.214 4.126 4.340 0.001 0.000 0.211 169 L C 2.276 179.217 176.870 0.118 0.000 1.071 169 L CA 1.339 56.236 54.840 0.095 0.000 0.749 169 L CB -0.440 41.755 42.059 0.227 0.000 0.890 169 L HN 0.175 nan 8.230 nan 0.000 0.431 170 V N -0.048 119.988 119.914 0.203 0.000 2.278 170 V HA -0.381 3.739 4.120 0.001 0.000 0.251 170 V C 2.572 178.721 176.094 0.092 0.000 1.062 170 V CA 2.109 64.516 62.300 0.179 0.000 1.038 170 V CB -0.753 31.154 31.823 0.140 0.000 0.646 170 V HN 0.471 nan 8.190 nan 0.000 0.447 171 R N -0.103 120.417 120.500 0.033 0.000 2.075 171 R HA -0.101 4.239 4.340 0.001 0.000 0.232 171 R C 2.207 178.557 176.300 0.084 0.000 1.126 171 R CA 1.578 57.693 56.100 0.025 0.000 0.963 171 R CB -0.395 29.886 30.300 -0.032 0.000 0.858 171 R HN 0.619 nan 8.270 nan 0.000 0.435 172 N N 0.500 119.176 118.700 -0.040 0.000 2.220 172 N HA -0.070 4.671 4.740 0.001 0.000 0.182 172 N C 1.863 177.473 175.510 0.167 0.000 1.023 172 N CA 0.821 53.889 53.050 0.031 0.000 0.856 172 N CB -0.033 38.374 38.487 -0.134 0.000 0.997 172 N HN 0.122 nan 8.380 nan 0.000 0.429 173 M N 1.380 121.047 119.600 0.112 0.000 2.195 173 M HA -0.155 4.325 4.480 0.001 0.000 0.260 173 M C 2.023 178.390 176.300 0.112 0.000 1.066 173 M CA 1.179 56.555 55.300 0.126 0.000 1.089 173 M CB -0.048 32.625 32.600 0.121 0.000 1.377 173 M HN 0.141 nan 8.290 nan 0.000 0.411 174 A N -0.495 122.385 122.820 0.100 0.000 2.024 174 A HA -0.177 4.143 4.320 0.001 0.000 0.220 174 A C 1.673 179.201 177.584 -0.094 0.000 1.164 174 A CA 1.470 53.501 52.037 -0.009 0.000 0.643 174 A CB -0.907 18.055 19.000 -0.064 0.000 0.806 174 A HN 0.527 nan 8.150 nan 0.000 0.451 175 F N 0.044 119.986 119.950 -0.013 0.000 2.149 175 F HA -0.037 4.490 4.527 0.000 0.000 0.294 175 F C 2.006 177.808 175.800 0.003 0.000 1.095 175 F CA 1.731 59.726 58.000 -0.009 0.000 1.276 175 F CB -0.559 38.433 39.000 -0.013 0.000 1.023 175 F HN 0.226 nan 8.300 nan 0.000 0.480 176 D N -0.184 120.333 120.400 0.195 0.000 2.144 176 D HA -0.148 4.492 4.640 0.001 0.000 0.199 176 D C 1.736 178.075 176.300 0.066 0.000 0.984 176 D CA 1.021 55.092 54.000 0.118 0.000 0.834 176 D CB -0.069 40.797 40.800 0.110 0.000 0.955 176 D HN 0.067 nan 8.370 nan 0.000 0.465 177 L N -0.326 120.923 121.223 0.044 0.000 2.585 177 L HA 0.269 4.609 4.340 0.001 0.000 0.226 177 L C 2.309 179.172 176.870 -0.012 0.000 1.113 177 L CA 0.499 55.346 54.840 0.011 0.000 0.876 177 L CB -0.641 41.422 42.059 0.007 0.000 1.072 177 L HN 0.022 nan 8.230 nan 0.000 0.468 178 G N 0.274 109.052 108.800 -0.037 0.000 2.448 178 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 178 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 178 G C 1.387 176.271 174.900 -0.027 0.000 1.127 178 G CA 0.896 45.956 45.100 -0.066 0.000 0.766 178 G HN 0.621 nan 8.290 nan 0.000 0.552 179 E N 0.684 120.881 120.200 -0.005 0.000 2.150 179 E HA -0.085 4.265 4.350 0.001 0.000 0.193 179 E C 1.509 178.111 176.600 0.004 0.000 0.985 179 E CA 0.758 57.162 56.400 0.007 0.000 0.814 179 E CB -0.150 29.562 29.700 0.020 0.000 0.752 179 E HN 0.257 nan 8.360 nan 0.000 0.466 180 K N 1.068 121.468 120.400 0.000 0.000 2.505 180 K HA -0.005 4.315 4.320 0.001 0.000 0.192 180 K C 0.306 176.903 176.600 -0.006 0.000 1.025 180 K CA 0.332 56.617 56.287 -0.003 0.000 1.086 180 K CB -0.396 32.100 32.500 -0.006 0.000 0.840 180 K HN 0.318 nan 8.250 nan 0.000 0.514 181 N N 0.898 119.594 118.700 -0.006 0.000 2.747 181 N HA -0.178 4.562 4.740 0.001 0.000 0.249 181 N C -1.025 174.479 175.510 -0.010 0.000 1.107 181 N CA 0.073 53.120 53.050 -0.005 0.000 0.707 181 N CB -0.849 37.637 38.487 -0.002 0.000 1.054 181 N HN 0.233 nan 8.380 nan 0.000 0.555 182 I N 1.374 121.936 120.570 -0.013 0.000 2.359 182 I HA 0.321 4.491 4.170 0.001 0.000 0.294 182 I C 0.655 176.760 176.117 -0.019 0.000 0.987 182 I CA -0.530 60.763 61.300 -0.012 0.000 1.225 182 I CB 1.449 39.444 38.000 -0.008 0.000 1.366 182 I HN 0.034 nan 8.210 nan 0.000 0.466 183 R N 4.461 124.951 120.500 -0.017 0.000 2.540 183 R HA 0.732 5.073 4.340 0.001 0.000 0.287 183 R C -1.230 175.069 176.300 -0.002 0.000 0.980 183 R CA -0.702 55.380 56.100 -0.030 0.000 0.966 183 R CB 2.081 32.356 30.300 -0.041 0.000 1.106 183 R HN 0.349 nan 8.270 nan 0.000 0.480 184 V N 2.303 122.216 119.914 -0.000 0.000 2.531 184 V HA 0.469 4.590 4.120 0.001 0.000 0.301 184 V C -0.636 175.480 176.094 0.037 0.000 1.034 184 V CA -0.894 61.436 62.300 0.050 0.000 0.865 184 V CB 1.822 33.697 31.823 0.086 0.000 0.995 184 V HN 0.868 nan 8.190 nan 0.000 0.424 185 N N 1.334 120.062 118.700 0.047 0.000 2.853 185 N HA 0.877 5.618 4.740 0.001 0.000 0.258 185 N C -0.440 175.080 175.510 0.017 0.000 1.444 185 N CA -0.522 52.546 53.050 0.029 0.000 0.837 185 N CB 2.331 40.830 38.487 0.020 0.000 1.489 185 N HN 0.961 nan 8.380 nan 0.000 0.529 186 G N -0.381 108.420 108.800 0.003 0.000 2.690 186 G HA2 0.748 4.709 3.960 0.001 0.000 0.291 186 G HA3 0.748 4.709 3.960 0.001 0.000 0.291 186 G C -1.668 173.222 174.900 -0.017 0.000 1.403 186 G CA -0.404 44.673 45.100 -0.038 0.000 0.864 186 G HN 0.409 nan 8.290 nan 0.000 0.480 187 I N 0.499 121.048 120.570 -0.035 0.000 2.498 187 I HA 0.576 4.746 4.170 0.001 0.000 0.290 187 I C 0.022 176.120 176.117 -0.031 0.000 1.032 187 I CA -1.014 60.278 61.300 -0.014 0.000 1.073 187 I CB 2.437 40.437 38.000 -0.001 0.000 1.251 187 I HN 0.606 nan 8.210 nan 0.000 0.426 188 A N 8.488 131.297 122.820 -0.018 0.000 2.316 188 A HA 0.732 5.052 4.320 0.001 0.000 0.324 188 A C -2.671 174.909 177.584 -0.007 0.000 1.375 188 A CA -1.478 50.546 52.037 -0.022 0.000 0.882 188 A CB 0.208 19.195 19.000 -0.020 0.000 1.152 188 A HN 0.329 nan 8.150 nan 0.000 0.512 189 P HA 0.412 nan 4.420 nan 0.000 0.282 189 P C 0.532 177.839 177.300 0.011 0.000 1.259 189 P CA 0.001 63.103 63.100 0.003 0.000 0.826 189 P CB 1.770 33.470 31.700 -0.001 0.000 1.064 190 G N 0.506 109.312 108.800 0.011 0.000 2.666 190 G HA2 0.433 4.394 3.960 0.001 0.000 0.207 190 G HA3 0.433 4.394 3.960 0.001 0.000 0.207 190 G C -0.427 174.482 174.900 0.014 0.000 1.481 190 G CA -0.439 44.671 45.100 0.016 0.000 1.071 190 G HN 0.594 nan 8.290 nan 0.000 0.572 191 A N 0.013 122.841 122.820 0.013 0.000 2.410 191 A HA 0.497 4.817 4.320 0.001 0.000 0.292 191 A C -0.220 177.367 177.584 0.003 0.000 1.232 191 A CA -0.140 51.902 52.037 0.008 0.000 0.893 191 A CB -0.421 18.585 19.000 0.009 0.000 1.131 191 A HN 0.303 nan 8.150 nan 0.000 0.530 192 I N 3.360 123.930 120.570 -0.000 0.000 2.336 192 I HA 0.142 4.313 4.170 0.001 0.000 0.292 192 I C 0.080 176.194 176.117 -0.006 0.000 0.991 192 I CA -1.079 60.220 61.300 -0.003 0.000 1.227 192 I CB 1.283 39.280 38.000 -0.005 0.000 1.366 192 I HN 0.438 nan 8.210 nan 0.000 0.466 193 L N 6.854 128.073 121.223 -0.005 0.000 2.574 193 L HA 0.152 4.493 4.340 0.001 0.000 0.281 193 L C 0.299 177.165 176.870 -0.008 0.000 1.212 193 L CA 1.045 55.882 54.840 -0.006 0.000 1.082 193 L CB -0.917 41.140 42.059 -0.004 0.000 1.362 193 L HN 0.655 nan 8.230 nan 0.000 0.451 194 T N 1.045 115.593 114.554 -0.010 0.000 2.883 194 T HA 0.231 4.581 4.350 0.001 0.000 0.296 194 T C 0.657 175.348 174.700 -0.014 0.000 1.117 194 T CA -0.603 61.489 62.100 -0.012 0.000 1.006 194 T CB 1.631 70.490 68.868 -0.015 0.000 1.191 194 T HN 0.336 nan 8.240 nan 0.000 0.508 195 D N 1.022 121.414 120.400 -0.013 0.000 2.263 195 D HA -0.050 4.591 4.640 0.001 0.000 0.208 195 D C 2.008 178.295 176.300 -0.022 0.000 0.971 195 D CA 0.899 54.890 54.000 -0.015 0.000 0.867 195 D CB -0.018 40.776 40.800 -0.010 0.000 0.929 195 D HN 0.558 nan 8.370 nan 0.000 0.492 196 A N 0.859 123.663 122.820 -0.027 0.000 1.902 196 A HA -0.141 4.179 4.320 0.001 0.000 0.217 196 A C 2.180 179.736 177.584 -0.046 0.000 1.181 196 A CA 0.876 52.889 52.037 -0.040 0.000 0.623 196 A CB -0.552 18.422 19.000 -0.043 0.000 0.818 196 A HN 0.230 nan 8.150 nan 0.000 0.443 197 L N -0.256 120.945 121.223 -0.036 0.000 2.044 197 L HA -0.049 4.291 4.340 0.001 0.000 0.205 197 L C 2.182 179.035 176.870 -0.028 0.000 1.075 197 L CA 2.026 56.846 54.840 -0.034 0.000 0.747 197 L CB -0.418 41.627 42.059 -0.022 0.000 0.903 197 L HN 0.280 nan 8.230 nan 0.000 0.435 198 K N -0.459 119.928 120.400 -0.022 0.000 2.286 198 K HA -0.168 4.152 4.320 0.001 0.000 0.203 198 K C 2.132 178.720 176.600 -0.020 0.000 1.045 198 K CA 1.469 57.746 56.287 -0.017 0.000 0.935 198 K CB -0.313 32.179 32.500 -0.013 0.000 0.737 198 K HN 0.624 nan 8.250 nan 0.000 0.460 199 S N -0.016 115.668 115.700 -0.026 0.000 2.414 199 S HA -0.055 4.415 4.470 0.001 0.000 0.227 199 S C 1.925 176.506 174.600 -0.031 0.000 1.022 199 S CA 0.818 59.002 58.200 -0.028 0.000 0.958 199 S CB 0.184 63.364 63.200 -0.034 0.000 0.797 199 S HN 0.147 nan 8.310 nan 0.000 0.493 200 V N 0.068 119.959 119.914 -0.038 0.000 3.523 200 V HA 0.488 4.608 4.120 0.001 0.000 0.255 200 V C 0.740 176.818 176.094 -0.027 0.000 1.226 200 V CA -0.317 61.959 62.300 -0.039 0.000 1.092 200 V CB 0.124 31.910 31.823 -0.061 0.000 0.817 200 V HN 0.594 nan 8.190 nan 0.000 0.458 201 I N 1.330 121.887 120.570 -0.022 0.000 2.823 201 I HA 0.343 4.513 4.170 0.001 0.000 0.290 201 I C 0.431 176.542 176.117 -0.010 0.000 1.091 201 I CA 0.761 62.053 61.300 -0.014 0.000 1.365 201 I CB 1.538 39.531 38.000 -0.012 0.000 1.427 201 I HN 0.472 nan 8.210 nan 0.000 0.583 202 T N 2.201 116.751 114.554 -0.006 0.000 2.841 202 T HA 0.465 4.816 4.350 0.001 0.000 0.296 202 T C -2.194 172.504 174.700 -0.003 0.000 1.166 202 T CA -1.316 60.781 62.100 -0.005 0.000 1.007 202 T CB 1.688 70.555 68.868 -0.003 0.000 1.253 202 T HN 0.374 nan 8.240 nan 0.000 0.511 203 P HA -0.066 nan 4.420 nan 0.000 0.217 203 P C 0.852 178.150 177.300 -0.004 0.000 1.150 203 P CA 1.301 64.399 63.100 -0.004 0.000 0.832 203 P CB 0.228 31.925 31.700 -0.005 0.000 0.787 204 E N 0.261 120.460 120.200 -0.001 0.000 2.028 204 E HA -0.081 4.269 4.350 0.001 0.000 0.191 204 E C 2.280 178.882 176.600 0.005 0.000 0.988 204 E CA 0.923 57.324 56.400 0.001 0.000 0.799 204 E CB -1.092 28.610 29.700 0.003 0.000 0.755 204 E HN 0.251 nan 8.360 nan 0.000 0.447 205 I N 1.098 121.672 120.570 0.007 0.000 2.286 205 I HA -0.249 3.921 4.170 0.001 0.000 0.248 205 I C 2.520 178.644 176.117 0.012 0.000 1.115 205 I CA 1.025 62.333 61.300 0.014 0.000 1.392 205 I CB -0.238 37.767 38.000 0.009 0.000 1.065 205 I HN 0.170 nan 8.210 nan 0.000 0.418 206 E N 0.906 121.108 120.200 0.004 0.000 2.023 206 E HA -0.263 4.087 4.350 0.001 0.000 0.196 206 E C 2.177 178.774 176.600 -0.005 0.000 1.003 206 E CA 1.643 58.042 56.400 -0.000 0.000 0.809 206 E CB -0.044 29.654 29.700 -0.004 0.000 0.755 206 E HN 0.446 nan 8.360 nan 0.000 0.449 207 Q N 0.723 120.517 119.800 -0.011 0.000 2.061 207 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 207 Q C 2.150 178.124 176.000 -0.042 0.000 0.984 207 Q CA 1.341 57.128 55.803 -0.026 0.000 0.846 207 Q CB -0.677 28.046 28.738 -0.025 0.000 0.902 207 Q HN 0.289 nan 8.270 nan 0.000 0.421 208 K N 0.332 120.721 120.400 -0.018 0.000 2.103 208 K HA -0.102 4.219 4.320 0.001 0.000 0.207 208 K C 2.145 178.759 176.600 0.023 0.000 1.048 208 K CA 1.108 57.391 56.287 -0.007 0.000 0.930 208 K CB -0.039 32.502 32.500 0.069 0.000 0.716 208 K HN 0.176 nan 8.250 nan 0.000 0.444 209 M N 0.655 120.281 119.600 0.043 0.000 2.067 209 M HA -0.176 4.304 4.480 0.001 0.000 0.260 209 M C 2.185 178.499 176.300 0.024 0.000 1.069 209 M CA 1.528 56.866 55.300 0.063 0.000 1.117 209 M CB -0.237 32.386 32.600 0.038 0.000 1.334 209 M HN 0.157 nan 8.290 nan 0.000 0.407 210 L N -0.392 120.820 121.223 -0.018 0.000 2.275 210 L HA -0.199 4.141 4.340 0.001 0.000 0.215 210 L C 2.418 179.238 176.870 -0.084 0.000 1.119 210 L CA 1.005 55.825 54.840 -0.034 0.000 0.790 210 L CB -0.584 41.456 42.059 -0.031 0.000 0.919 210 L HN 0.467 nan 8.230 nan 0.000 0.443 211 Q N -0.638 119.057 119.800 -0.176 0.000 2.291 211 Q HA -0.158 4.182 4.340 0.001 0.000 0.205 211 Q C 0.964 176.686 176.000 -0.464 0.000 0.970 211 Q CA 0.963 56.561 55.803 -0.342 0.000 0.876 211 Q CB 0.285 28.733 28.738 -0.483 0.000 0.935 211 Q HN 0.571 nan 8.270 nan 0.000 0.455 212 H N -1.278 117.792 119.070 -0.000 0.000 2.512 212 H HA 0.244 4.799 4.556 -0.001 0.000 0.276 212 H C -0.533 174.795 175.328 -0.000 0.000 1.126 212 H CA 0.051 56.099 56.048 0.000 0.000 1.060 212 H CB 0.784 30.547 29.762 0.001 0.000 1.646 212 H HN -0.040 nan 8.280 nan 0.000 0.571 213 T N 2.670 117.257 114.554 0.055 0.000 2.821 213 T HA 0.164 4.514 4.350 0.001 0.000 0.307 213 T C -1.686 173.025 174.700 0.018 0.000 1.034 213 T CA -1.333 60.790 62.100 0.039 0.000 0.953 213 T CB 2.407 71.290 68.868 0.024 0.000 0.968 213 T HN 0.007 nan 8.240 nan 0.000 0.462 214 P HA -0.045 nan 4.420 nan 0.000 0.215 214 P C 0.395 177.697 177.300 0.003 0.000 1.163 214 P CA 0.846 63.953 63.100 0.011 0.000 0.894 214 P CB 0.098 31.806 31.700 0.013 0.000 0.791 215 I N 0.334 120.906 120.570 0.004 0.000 2.243 215 I HA 0.097 4.267 4.170 0.001 0.000 0.297 215 I C 0.859 176.975 176.117 -0.001 0.000 1.161 215 I CA -0.546 60.754 61.300 -0.001 0.000 1.298 215 I CB -0.988 37.012 38.000 -0.002 0.000 1.475 215 I HN -0.075 nan 8.210 nan 0.000 0.561 216 R N 7.239 127.736 120.500 -0.005 0.000 3.491 216 R HA 0.022 4.362 4.340 0.001 0.000 0.186 216 R C -0.112 176.183 176.300 -0.008 0.000 1.737 216 R CA 0.199 56.294 56.100 -0.008 0.000 1.218 216 R CB -0.284 30.007 30.300 -0.014 0.000 1.301 216 R HN 0.638 nan 8.270 nan 0.000 0.703 217 R N 0.654 121.151 120.500 -0.005 0.000 2.604 217 R HA 0.202 4.542 4.340 0.001 0.000 0.261 217 R C -1.639 174.660 176.300 -0.001 0.000 1.080 217 R CA -1.114 54.983 56.100 -0.004 0.000 0.917 217 R CB 0.473 30.770 30.300 -0.004 0.000 1.252 217 R HN -0.012 nan 8.270 nan 0.000 0.456 218 L N 1.568 122.791 121.223 -0.002 0.000 2.464 218 L HA 0.424 4.764 4.340 0.001 0.000 0.264 218 L C 0.918 177.788 176.870 0.001 0.000 1.199 218 L CA 0.940 55.780 54.840 0.001 0.000 0.818 218 L CB 0.981 43.039 42.059 -0.001 0.000 1.102 218 L HN 0.900 nan 8.230 nan 0.000 0.473 219 G N 1.535 110.336 108.800 0.002 0.000 2.539 219 G HA2 0.411 4.371 3.960 0.001 0.000 0.258 219 G HA3 0.411 4.371 3.960 0.001 0.000 0.258 219 G C -0.642 174.258 174.900 -0.000 0.000 1.202 219 G CA -0.417 44.684 45.100 0.001 0.000 0.851 219 G HN 0.474 nan 8.290 nan 0.000 0.556 220 Q N 0.509 120.309 119.800 0.000 0.000 2.345 220 Q HA 0.277 4.618 4.340 0.001 0.000 0.268 220 Q C -1.805 174.194 176.000 -0.001 0.000 1.054 220 Q CA -1.986 53.817 55.803 -0.000 0.000 0.835 220 Q CB 2.243 30.982 28.738 0.001 0.000 1.339 220 Q HN 0.162 nan 8.270 nan 0.000 0.447 221 P HA -0.229 nan 4.420 nan 0.000 0.217 221 P C 1.146 178.444 177.300 -0.003 0.000 1.151 221 P CA 1.458 64.553 63.100 -0.009 0.000 0.849 221 P CB 0.510 32.202 31.700 -0.013 0.000 0.787 222 Q N -0.056 119.746 119.800 0.004 0.000 2.135 222 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 222 Q C 1.672 177.684 176.000 0.021 0.000 0.981 222 Q CA 1.775 57.587 55.803 0.015 0.000 0.856 222 Q CB -1.081 27.667 28.738 0.017 0.000 0.902 222 Q HN 0.244 nan 8.270 nan 0.000 0.425 223 D N -0.416 119.992 120.400 0.014 0.000 2.123 223 D HA -0.162 4.479 4.640 0.001 0.000 0.196 223 D C 1.645 177.958 176.300 0.021 0.000 0.992 223 D CA 1.105 55.114 54.000 0.015 0.000 0.833 223 D CB -0.031 40.773 40.800 0.007 0.000 0.954 223 D HN 0.308 nan 8.370 nan 0.000 0.455 224 I N 1.245 121.823 120.570 0.014 0.000 2.353 224 I HA -0.126 4.044 4.170 0.001 0.000 0.248 224 I C 2.551 178.684 176.117 0.028 0.000 1.119 224 I CA 0.418 61.726 61.300 0.013 0.000 1.417 224 I CB -1.390 36.605 38.000 -0.008 0.000 1.078 224 I HN -0.139 nan 8.210 nan 0.000 0.421 225 A N 1.201 124.036 122.820 0.025 0.000 1.933 225 A HA -0.188 4.132 4.320 0.001 0.000 0.218 225 A C 2.115 179.775 177.584 0.126 0.000 1.175 225 A CA 1.569 53.635 52.037 0.049 0.000 0.628 225 A CB -0.623 18.398 19.000 0.035 0.000 0.814 225 A HN 0.401 nan 8.150 nan 0.000 0.444 226 N N 0.444 119.204 118.700 0.100 0.000 2.120 226 N HA -0.106 4.635 4.740 0.001 0.000 0.188 226 N C 1.886 177.485 175.510 0.149 0.000 1.024 226 N CA 1.571 54.689 53.050 0.115 0.000 0.852 226 N CB -0.482 38.045 38.487 0.067 0.000 1.003 226 N HN 0.474 nan 8.380 nan 0.000 0.424 227 A N 0.840 123.734 122.820 0.124 0.000 1.929 227 A HA 0.151 4.471 4.320 0.001 0.000 0.216 227 A C 2.338 180.057 177.584 0.226 0.000 1.176 227 A CA 1.544 53.674 52.037 0.155 0.000 0.628 227 A CB -0.586 18.470 19.000 0.094 0.000 0.816 227 A HN 0.297 nan 8.150 nan 0.000 0.444 228 A N -0.308 122.629 122.820 0.194 0.000 1.930 228 A HA 0.006 4.326 4.320 0.001 0.000 0.217 228 A C 2.102 179.928 177.584 0.405 0.000 1.175 228 A CA 1.658 53.836 52.037 0.236 0.000 0.627 228 A CB -0.569 18.503 19.000 0.119 0.000 0.815 228 A HN 0.696 nan 8.150 nan 0.000 0.443 229 L N -1.213 120.272 121.223 0.437 0.000 1.994 229 L HA -0.093 4.248 4.340 0.001 0.000 0.208 229 L C 2.196 179.151 176.870 0.141 0.000 1.071 229 L CA 2.500 57.503 54.840 0.273 0.000 0.745 229 L CB -0.946 41.242 42.059 0.216 0.000 0.892 229 L HN 0.434 nan 8.230 nan 0.000 0.431 230 F N -0.195 119.797 119.950 0.069 0.000 2.069 230 F HA -0.225 4.302 4.527 0.001 0.000 0.298 230 F C 2.083 177.908 175.800 0.042 0.000 1.113 230 F CA 1.971 59.996 58.000 0.043 0.000 1.214 230 F CB -0.438 38.592 39.000 0.051 0.000 0.978 230 F HN 0.067 nan 8.300 nan 0.000 0.474 231 L N -0.367 120.896 121.223 0.067 0.000 2.083 231 L HA -0.276 4.064 4.340 0.001 0.000 0.209 231 L C 2.208 179.012 176.870 -0.110 0.000 1.083 231 L CA 1.328 56.121 54.840 -0.078 0.000 0.752 231 L CB -0.896 41.226 42.059 0.106 0.000 0.899 231 L HN 0.305 nan 8.230 nan 0.000 0.433 232 C N -0.757 118.538 119.300 -0.008 0.000 2.626 232 C HA 0.099 4.559 4.460 0.001 0.000 0.266 232 C C 1.722 176.628 174.990 -0.140 0.000 1.317 232 C CA -0.426 58.578 59.018 -0.023 0.000 1.716 232 C CB -1.414 26.403 27.740 0.129 0.000 1.819 232 C HN 0.519 nan 8.230 nan 0.000 0.578 233 S N 1.227 116.809 115.700 -0.196 0.000 2.693 233 S HA 0.366 4.836 4.470 0.001 0.000 0.276 233 S C -1.947 172.538 174.600 -0.191 0.000 1.192 233 S CA -0.750 57.331 58.200 -0.198 0.000 0.994 233 S CB 1.032 64.131 63.200 -0.167 0.000 1.012 233 S HN -0.021 nan 8.310 nan 0.000 0.550 234 P HA 0.062 nan 4.420 nan 0.000 0.222 234 P C 1.233 178.465 177.300 -0.113 0.000 1.147 234 P CA 1.414 64.448 63.100 -0.109 0.000 0.790 234 P CB -0.188 31.460 31.700 -0.088 0.000 0.780 235 A N -0.139 122.596 122.820 -0.142 0.000 2.067 235 A HA 0.097 4.417 4.320 0.001 0.000 0.219 235 A C 1.886 179.334 177.584 -0.227 0.000 1.158 235 A CA 1.446 53.417 52.037 -0.110 0.000 0.661 235 A CB -1.019 17.981 19.000 0.000 0.000 0.801 235 A HN 0.203 nan 8.150 nan 0.000 0.452 236 A N 0.209 122.772 122.820 -0.427 0.000 2.708 236 A HA 0.414 4.734 4.320 0.001 0.000 0.293 236 A C 1.722 179.207 177.584 -0.165 0.000 1.303 236 A CA 0.709 52.479 52.037 -0.444 0.000 0.949 236 A CB -0.749 17.791 19.000 -0.766 0.000 1.121 236 A HN 0.709 nan 8.150 nan 0.000 0.542 237 S N -1.597 114.063 115.700 -0.068 0.000 2.402 237 S HA -0.202 4.268 4.470 0.001 0.000 0.233 237 S C 1.067 175.746 174.600 0.131 0.000 1.030 237 S CA 1.172 59.381 58.200 0.015 0.000 1.003 237 S CB -0.422 62.796 63.200 0.029 0.000 0.813 237 S HN 0.747 nan 8.310 nan 0.000 0.477 238 W N 2.055 123.317 121.300 -0.064 0.000 3.067 238 W HA 0.542 5.203 4.660 0.001 0.000 0.417 238 W C -0.953 175.545 176.519 -0.035 0.000 1.029 238 W CA -1.180 56.139 57.345 -0.043 0.000 1.992 238 W CB 0.239 29.684 29.460 -0.024 0.000 1.122 238 W HN -0.055 nan 8.180 nan 0.000 0.681 239 V N 2.404 122.270 119.914 -0.080 0.000 2.313 239 V HA 0.482 4.602 4.120 0.001 0.000 0.278 239 V C 0.028 176.036 176.094 -0.143 0.000 1.017 239 V CA -0.482 61.740 62.300 -0.129 0.000 0.823 239 V CB 0.922 32.718 31.823 -0.046 0.000 1.010 239 V HN -0.066 nan 8.190 nan 0.000 0.443 240 S N 3.085 118.668 115.700 -0.196 0.000 2.588 240 S HA 0.715 5.185 4.470 0.001 0.000 0.275 240 S C 0.760 175.278 174.600 -0.137 0.000 1.130 240 S CA 0.464 58.573 58.200 -0.152 0.000 0.855 240 S CB 1.794 64.882 63.200 -0.187 0.000 1.116 240 S HN 1.794 nan 8.310 nan 0.000 0.472 241 G N 1.831 110.587 108.800 -0.074 0.000 2.175 241 G HA2 -0.191 3.769 3.960 0.001 0.000 0.265 241 G HA3 -0.191 3.769 3.960 0.001 0.000 0.265 241 G C -0.066 174.833 174.900 -0.002 0.000 0.979 241 G CA 0.551 45.634 45.100 -0.029 0.000 0.663 241 G HN 0.642 nan 8.290 nan 0.000 0.533 242 Q N -0.354 119.440 119.800 -0.009 0.000 2.221 242 Q HA 0.693 5.033 4.340 0.001 0.000 0.242 242 Q C 0.280 176.295 176.000 0.025 0.000 0.940 242 Q CA -0.476 55.334 55.803 0.011 0.000 0.896 242 Q CB 1.531 30.276 28.738 0.012 0.000 1.226 242 Q HN 0.289 nan 8.270 nan 0.000 0.463 243 I N 2.694 123.280 120.570 0.028 0.000 2.476 243 I HA 0.195 4.366 4.170 0.001 0.000 0.281 243 I C -0.718 175.413 176.117 0.024 0.000 1.040 243 I CA -0.816 60.496 61.300 0.021 0.000 1.094 243 I CB 1.188 39.198 38.000 0.017 0.000 1.219 243 I HN 0.427 nan 8.210 nan 0.000 0.450 244 L N 6.687 127.928 121.223 0.031 0.000 2.292 244 L HA 0.536 4.876 4.340 0.001 0.000 0.284 244 L C 0.135 177.017 176.870 0.020 0.000 1.065 244 L CA 0.549 55.410 54.840 0.034 0.000 0.806 244 L CB 1.391 43.486 42.059 0.060 0.000 1.175 244 L HN 0.525 nan 8.230 nan 0.000 0.431 245 T N 4.723 119.285 114.554 0.014 0.000 2.758 245 T HA 0.486 4.836 4.350 0.001 0.000 0.285 245 T C -0.560 174.144 174.700 0.007 0.000 0.981 245 T CA -0.349 61.756 62.100 0.008 0.000 0.965 245 T CB 1.122 69.994 68.868 0.006 0.000 0.927 245 T HN 0.347 nan 8.240 nan 0.000 0.448 246 V N 4.195 124.113 119.914 0.006 0.000 2.293 246 V HA 0.398 4.519 4.120 0.001 0.000 0.275 246 V C 0.637 176.734 176.094 0.006 0.000 1.021 246 V CA -0.466 61.837 62.300 0.005 0.000 0.815 246 V CB 0.748 32.575 31.823 0.007 0.000 1.025 246 V HN 1.098 nan 8.190 nan 0.000 0.448 247 S N 1.422 117.125 115.700 0.006 0.000 2.993 247 S HA 0.341 4.811 4.470 0.001 0.000 0.257 247 S C 1.158 175.765 174.600 0.011 0.000 0.997 247 S CA 0.286 58.492 58.200 0.010 0.000 1.191 247 S CB 0.743 63.950 63.200 0.012 0.000 1.143 247 S HN 1.577 nan 8.310 nan 0.000 0.655 248 G N 1.185 109.989 108.800 0.006 0.000 2.179 248 G HA2 0.110 4.070 3.960 0.001 0.000 0.257 248 G HA3 0.110 4.070 3.960 0.001 0.000 0.257 248 G C 1.233 176.138 174.900 0.009 0.000 1.010 248 G CA 0.478 45.581 45.100 0.005 0.000 0.736 248 G HN 1.977 nan 8.290 nan 0.000 0.513 249 G N -2.423 106.382 108.800 0.009 0.000 2.162 249 G HA2 0.224 4.184 3.960 0.001 0.000 0.260 249 G HA3 0.224 4.184 3.960 0.001 0.000 0.260 249 G C 1.318 176.229 174.900 0.019 0.000 0.976 249 G CA 1.104 46.210 45.100 0.011 0.000 0.655 249 G HN 2.253 nan 8.290 nan 0.000 0.533 250 G N -2.053 106.761 108.800 0.025 0.000 3.135 250 G HA2 0.817 4.778 3.960 0.001 0.000 0.278 250 G HA3 0.817 4.778 3.960 0.001 0.000 0.278 250 G C -1.129 173.792 174.900 0.035 0.000 1.302 250 G CA 0.060 45.184 45.100 0.039 0.000 0.880 250 G HN 1.067 nan 8.290 nan 0.000 0.574 251 V N -0.172 119.771 119.914 0.048 0.000 2.709 251 V HA 0.550 4.671 4.120 0.001 0.000 0.308 251 V C -1.133 174.995 176.094 0.057 0.000 1.062 251 V CA -0.722 61.598 62.300 0.033 0.000 0.901 251 V CB 1.694 33.516 31.823 -0.001 0.000 1.003 251 V HN 0.647 nan 8.190 nan 0.000 0.425 252 Q N 2.581 122.407 119.800 0.044 0.000 2.339 252 Q HA 0.635 4.975 4.340 0.001 0.000 0.268 252 Q C -0.781 175.240 176.000 0.036 0.000 1.027 252 Q CA -0.116 55.718 55.803 0.051 0.000 0.759 252 Q CB 2.324 31.085 28.738 0.038 0.000 1.244 252 Q HN 0.763 nan 8.270 nan 0.000 0.464 253 E N 1.550 121.773 120.200 0.038 0.000 2.359 253 E HA 0.367 4.717 4.350 0.001 0.000 0.266 253 E C 0.047 176.662 176.600 0.025 0.000 0.920 253 E CA -0.605 55.809 56.400 0.024 0.000 0.788 253 E CB 1.598 31.303 29.700 0.008 0.000 1.279 253 E HN 0.452 nan 8.360 nan 0.000 0.438 254 L N 0.613 121.846 121.223 0.016 0.000 2.341 254 L HA 0.091 4.431 4.340 0.001 0.000 0.214 254 L C 0.239 177.119 176.870 0.016 0.000 1.115 254 L CA 0.727 55.575 54.840 0.012 0.000 0.820 254 L CB -0.388 41.672 42.059 0.000 0.000 0.944 254 L HN 0.393 nan 8.230 nan 0.000 0.452 255 N N 0.000 118.710 118.700 0.016 0.000 1.763 255 N HA 0.000 4.740 4.740 0.001 0.000 0.220 255 N CA 0.000 53.059 53.050 0.014 0.000 0.885 255 N CB 0.000 38.495 38.487 0.013 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667