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 4lip_1_E DATA FIRST_RESID 2 DATA SEQUENCE DNYAATRYPI ILVHGLTGTD KYAGVLEYWY GIQEDLQQRG ATVYVANLSG DATA SEQUENCE FQSDDGPNGR GEQLLAYVKT VLAATGATKV NLVGHSQGGL TSRYVAAVAP DATA SEQUENCE DLVASVTTIG TPHRGSEFAD FVQGVLAYDP TGLSSTVIAA FVNVFGILTS DATA SEQUENCE SSNNTNQDAL AALKTLTTAQ AATYNQNYPS AGLGAPGScQ TGAPTETVGG DATA SEQUENCE NTHLLYSWAG TAIQPTISVF GVTGATDTST IPLVDPANAL DPSTLALFGT DATA SEQUENCE GTVMVNRGSG QNDGVVSKcS ALYGQVLSTS YKWNHLDEIN QLLGVRGANA DATA SEQUENCE EDPVAVIRTH ANRLKLAGV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.330 176.300 0.050 0.000 2.045 2 D CA 0.000 54.021 54.000 0.036 0.000 0.868 2 D CB 0.000 40.827 40.800 0.045 0.000 0.688 3 N N -1.167 117.574 118.700 0.068 0.000 2.365 3 N HA 0.084 4.747 4.740 -0.128 0.000 0.257 3 N C 0.150 175.710 175.510 0.082 0.000 1.287 3 N CA -0.170 52.914 53.050 0.055 0.000 0.882 3 N CB 0.204 38.705 38.487 0.024 0.000 1.250 3 N HN 0.321 nan 8.380 nan 0.000 0.507 4 Y N 1.857 122.151 120.300 -0.010 0.000 2.193 4 Y HA -0.181 4.295 4.550 -0.124 0.000 0.285 4 Y C 1.803 177.696 175.900 -0.011 0.000 1.166 4 Y CA 1.898 59.994 58.100 -0.008 0.000 1.181 4 Y CB 0.181 38.639 38.460 -0.003 0.000 0.976 4 Y HN 0.137 nan 8.280 nan 0.000 0.520 5 A N -0.381 122.456 122.820 0.028 0.000 2.460 5 A HA 0.594 4.838 4.320 -0.128 0.000 0.258 5 A C 1.031 178.582 177.584 -0.056 0.000 1.300 5 A CA 0.217 52.220 52.037 -0.057 0.000 0.913 5 A CB -0.949 18.075 19.000 0.041 0.000 1.031 5 A HN 0.385 nan 8.150 nan 0.000 0.512 6 A N 1.811 124.601 122.820 -0.049 0.000 2.906 6 A HA 0.467 4.711 4.320 -0.128 0.000 0.289 6 A C 0.957 178.500 177.584 -0.068 0.000 1.675 6 A CA 0.370 52.380 52.037 -0.044 0.000 1.372 6 A CB -1.335 17.647 19.000 -0.029 0.000 1.091 6 A HN 0.596 nan 8.150 nan 0.000 0.579 7 T N -0.991 113.524 114.554 -0.065 0.000 2.868 7 T HA 0.259 4.532 4.350 -0.128 0.000 0.292 7 T C 1.220 175.862 174.700 -0.098 0.000 1.028 7 T CA -0.311 61.746 62.100 -0.072 0.000 1.059 7 T CB 1.124 69.970 68.868 -0.037 0.000 0.991 7 T HN 0.642 nan 8.240 nan 0.000 0.531 8 R N 0.329 120.724 120.500 -0.175 0.000 2.073 8 R HA -0.038 4.226 4.340 -0.128 0.000 0.234 8 R C -0.238 175.828 176.300 -0.389 0.000 1.134 8 R CA 0.968 56.855 56.100 -0.354 0.000 0.952 8 R CB -0.171 29.778 30.300 -0.585 0.000 0.850 8 R HN 0.711 nan 8.270 nan 0.000 0.433 9 Y N 0.598 120.895 120.300 -0.005 0.000 2.361 9 Y HA 0.398 4.962 4.550 0.023 0.000 0.332 9 Y C -2.042 173.859 175.900 0.001 0.000 1.101 9 Y CA -3.534 54.564 58.100 -0.004 0.000 1.137 9 Y CB 0.883 39.341 38.460 -0.003 0.000 1.207 9 Y HN 0.072 nan 8.280 nan 0.000 0.463 10 P HA 0.059 nan 4.420 nan 0.000 0.266 10 P C -0.524 176.841 177.300 0.109 0.000 1.195 10 P CA 0.321 63.501 63.100 0.133 0.000 0.768 10 P CB 0.545 32.325 31.700 0.133 0.000 0.838 11 I N 3.817 124.440 120.570 0.088 0.000 2.342 11 I HA 0.276 4.369 4.170 -0.128 0.000 0.291 11 I C 0.366 176.509 176.117 0.044 0.000 1.010 11 I CA -0.257 61.068 61.300 0.041 0.000 1.308 11 I CB 0.507 38.504 38.000 -0.004 0.000 1.400 11 I HN 0.122 nan 8.210 nan 0.000 0.488 12 I N 7.383 127.965 120.570 0.020 0.000 2.355 12 I HA 0.298 4.392 4.170 -0.128 0.000 0.288 12 I C -0.322 175.734 176.117 -0.102 0.000 0.999 12 I CA -0.566 60.756 61.300 0.037 0.000 1.163 12 I CB 1.244 39.302 38.000 0.097 0.000 1.316 12 I HN 0.334 nan 8.210 nan 0.000 0.454 13 L N 7.199 128.263 121.223 -0.264 0.000 2.319 13 L HA 0.364 4.628 4.340 -0.128 0.000 0.280 13 L C -0.443 176.274 176.870 -0.255 0.000 1.099 13 L CA -0.559 53.878 54.840 -0.671 0.000 0.828 13 L CB 1.091 42.313 42.059 -1.396 0.000 1.150 13 L HN 0.305 nan 8.230 nan 0.000 0.442 14 V N 2.667 122.593 119.914 0.021 0.000 2.326 14 V HA 0.192 4.235 4.120 -0.128 0.000 0.281 14 V C -0.066 176.189 176.094 0.269 0.000 1.015 14 V CA -0.919 61.432 62.300 0.085 0.000 0.823 14 V CB 0.857 32.670 31.823 -0.017 0.000 1.009 14 V HN 0.809 nan 8.190 nan 0.000 0.436 15 H N 2.646 121.769 119.070 0.089 0.000 2.745 15 H HA 0.712 5.194 4.556 -0.124 0.000 0.373 15 H C 0.590 175.747 175.328 -0.286 0.000 1.226 15 H CA 0.366 56.135 56.048 -0.465 0.000 1.435 15 H CB 0.806 29.790 29.762 -1.296 0.000 1.461 15 H HN 0.617 nan 8.280 nan 0.000 0.616 16 G N 0.376 109.175 108.800 -0.002 0.000 2.940 16 G HA2 0.342 4.225 3.960 -0.128 0.000 0.164 16 G HA3 0.342 4.225 3.960 -0.128 0.000 0.164 16 G C -0.632 174.330 174.900 0.104 0.000 1.326 16 G CA -0.901 44.225 45.100 0.043 0.000 1.020 16 G HN 0.747 nan 8.290 nan 0.000 0.586 17 L N 0.915 122.170 121.223 0.053 0.000 2.559 17 L HA 0.227 4.490 4.340 -0.128 0.000 0.282 17 L C 1.849 178.700 176.870 -0.031 0.000 1.232 17 L CA 2.305 57.122 54.840 -0.038 0.000 0.885 17 L CB 0.216 42.302 42.059 0.045 0.000 1.131 17 L HN 1.420 nan 8.230 nan 0.000 0.498 18 T N 0.011 114.298 114.554 -0.445 0.000 8.466 18 T HA -0.192 4.081 4.350 -0.128 0.000 0.319 18 T C 0.754 175.436 174.700 -0.030 0.000 2.022 18 T CA 0.846 62.783 62.100 -0.271 0.000 3.147 18 T CB -2.561 66.515 68.868 0.348 0.000 2.153 18 T HN 1.387 nan 8.240 nan 0.000 1.109 19 G N 0.014 108.718 108.800 -0.161 0.000 2.684 19 G HA2 0.508 4.391 3.960 -0.128 0.000 0.255 19 G HA3 0.508 4.391 3.960 -0.128 0.000 0.255 19 G C -0.114 174.038 174.900 -1.247 0.000 1.219 19 G CA 0.565 45.261 45.100 -0.674 0.000 0.901 19 G HN 1.472 nan 8.290 nan 0.000 0.548 20 T N -2.307 111.278 114.554 -1.615 0.000 2.717 20 T HA 0.223 4.496 4.350 -0.128 0.000 0.315 20 T C 0.534 174.816 174.700 -0.697 0.000 1.746 20 T CA 0.474 61.966 62.100 -1.013 0.000 1.001 20 T CB 1.000 69.490 68.868 -0.631 0.000 1.673 20 T HN 0.573 nan 8.240 nan 0.000 0.498 21 D N 1.214 121.435 120.400 -0.297 0.000 2.117 21 D HA 0.013 4.576 4.640 -0.128 0.000 0.198 21 D C 0.232 176.492 176.300 -0.068 0.000 0.982 21 D CA 1.177 55.124 54.000 -0.088 0.000 0.828 21 D CB 0.144 40.921 40.800 -0.039 0.000 0.967 21 D HN 0.532 nan 8.370 nan 0.000 0.464 22 K N -0.309 120.009 120.400 -0.137 0.000 2.578 22 K HA 0.207 4.450 4.320 -0.128 0.000 0.250 22 K C -1.383 175.155 176.600 -0.103 0.000 0.955 22 K CA -0.708 55.547 56.287 -0.053 0.000 0.825 22 K CB 1.707 34.212 32.500 0.008 0.000 1.151 22 K HN -0.087 nan 8.250 nan 0.000 0.432 23 Y N 1.346 121.648 120.300 0.004 0.000 2.632 23 Y HA -0.043 4.431 4.550 -0.126 0.000 0.329 23 Y C 1.284 177.163 175.900 -0.034 0.000 1.174 23 Y CA 1.186 59.266 58.100 -0.033 0.000 1.469 23 Y CB 0.574 39.028 38.460 -0.011 0.000 1.242 23 Y HN 0.916 nan 8.280 nan 0.000 0.540 24 A N 2.930 125.790 122.820 0.067 0.000 2.826 24 A HA -0.176 4.068 4.320 -0.128 0.000 0.274 24 A C 1.744 179.340 177.584 0.020 0.000 1.443 24 A CA 1.281 53.334 52.037 0.026 0.000 0.833 24 A CB -2.113 16.910 19.000 0.038 0.000 1.023 24 A HN 2.127 nan 8.150 nan 0.000 0.600 25 G N -3.699 105.106 108.800 0.008 0.000 2.166 25 G HA2 -0.124 3.760 3.960 -0.128 0.000 0.260 25 G HA3 -0.124 3.760 3.960 -0.128 0.000 0.260 25 G C 1.499 176.417 174.900 0.029 0.000 0.986 25 G CA 1.784 46.888 45.100 0.006 0.000 0.683 25 G HN 2.300 nan 8.290 nan 0.000 0.527 26 V N -3.861 116.087 119.914 0.057 0.000 3.137 26 V HA 0.649 4.693 4.120 -0.128 0.000 0.236 26 V C 0.946 177.105 176.094 0.109 0.000 1.260 26 V CA 0.839 63.181 62.300 0.069 0.000 1.244 26 V CB 0.263 32.123 31.823 0.061 0.000 1.016 26 V HN 0.726 nan 8.190 nan 0.000 0.477 27 L N 2.712 124.031 121.223 0.160 0.000 2.259 27 L HA 0.630 4.893 4.340 -0.128 0.000 0.288 27 L C -0.170 176.867 176.870 0.278 0.000 1.051 27 L CA -0.414 54.564 54.840 0.229 0.000 0.824 27 L CB 0.299 42.488 42.059 0.216 0.000 1.206 27 L HN 0.307 nan 8.230 nan 0.000 0.429 28 E N 3.309 123.657 120.200 0.246 0.000 2.417 28 E HA -0.059 4.215 4.350 -0.128 0.000 0.261 28 E C 0.210 177.010 176.600 0.332 0.000 1.000 28 E CA 0.523 57.065 56.400 0.237 0.000 0.919 28 E CB 0.292 30.078 29.700 0.143 0.000 0.955 28 E HN 0.600 nan 8.360 nan 0.000 0.455 29 Y N 3.024 123.416 120.300 0.154 0.000 2.114 29 Y HA -0.120 4.355 4.550 -0.126 0.000 0.284 29 Y C 0.141 176.013 175.900 -0.047 0.000 1.143 29 Y CA 1.256 59.394 58.100 0.062 0.000 1.135 29 Y CB 0.191 38.581 38.460 -0.118 0.000 0.980 29 Y HN 0.589 nan 8.280 nan 0.000 0.499 30 W N 1.007 122.486 121.300 0.299 0.000 1.864 30 W HA 0.157 4.745 4.660 -0.121 0.000 0.425 30 W C -0.721 175.852 176.519 0.090 0.000 0.791 30 W CA -0.834 56.605 57.345 0.156 0.000 1.650 30 W CB -1.073 28.479 29.460 0.153 0.000 1.791 30 W HN -0.009 nan 8.180 nan 0.000 0.266 31 Y N 2.332 122.672 120.300 0.066 0.000 2.815 31 Y HA 0.149 4.622 4.550 -0.128 0.000 0.346 31 Y C 1.552 177.479 175.900 0.045 0.000 1.267 31 Y CA 1.577 59.696 58.100 0.031 0.000 1.604 31 Y CB 0.159 38.587 38.460 -0.053 0.000 1.218 31 Y HN 0.691 nan 8.280 nan 0.000 0.527 32 G N 4.998 113.563 108.800 -0.393 0.000 2.196 32 G HA2 -0.338 3.545 3.960 -0.128 0.000 0.268 32 G HA3 -0.338 3.545 3.960 -0.128 0.000 0.268 32 G C 0.877 175.737 174.900 -0.067 0.000 0.975 32 G CA 0.534 45.464 45.100 -0.283 0.000 0.648 32 G HN 0.599 nan 8.290 nan 0.000 0.538 33 I N 0.486 121.078 120.570 0.036 0.000 2.235 33 I HA -0.077 4.016 4.170 -0.128 0.000 0.241 33 I C 2.657 178.791 176.117 0.029 0.000 1.085 33 I CA 2.042 63.395 61.300 0.087 0.000 1.378 33 I CB -1.390 36.747 38.000 0.229 0.000 1.076 33 I HN 0.514 nan 8.210 nan 0.000 0.415 34 Q N 1.135 120.942 119.800 0.011 0.000 2.061 34 Q HA -0.260 4.003 4.340 -0.128 0.000 0.204 34 Q C 2.014 177.987 176.000 -0.045 0.000 0.984 34 Q CA 2.180 57.960 55.803 -0.039 0.000 0.846 34 Q CB 0.130 28.839 28.738 -0.048 0.000 0.902 34 Q HN 0.429 nan 8.270 nan 0.000 0.421 35 E N 0.756 120.927 120.200 -0.048 0.000 2.077 35 E HA -0.191 4.083 4.350 -0.128 0.000 0.193 35 E C 1.528 178.109 176.600 -0.032 0.000 0.989 35 E CA 1.551 57.921 56.400 -0.050 0.000 0.800 35 E CB -0.250 29.410 29.700 -0.067 0.000 0.746 35 E HN 0.508 nan 8.360 nan 0.000 0.452 36 D N -0.016 120.372 120.400 -0.020 0.000 2.097 36 D HA -0.137 4.426 4.640 -0.128 0.000 0.195 36 D C 1.755 178.065 176.300 0.018 0.000 0.989 36 D CA 1.019 55.020 54.000 0.002 0.000 0.827 36 D CB -0.036 40.775 40.800 0.018 0.000 0.966 36 D HN 0.086 nan 8.370 nan 0.000 0.456 37 L N -0.115 121.119 121.223 0.017 0.000 2.046 37 L HA -0.171 4.092 4.340 -0.128 0.000 0.208 37 L C 2.699 179.572 176.870 0.005 0.000 1.077 37 L CA 1.149 56.002 54.840 0.022 0.000 0.747 37 L CB -0.502 41.560 42.059 0.005 0.000 0.896 37 L HN 0.178 nan 8.230 nan 0.000 0.432 38 Q N -0.412 119.377 119.800 -0.020 0.000 2.124 38 Q HA -0.256 4.008 4.340 -0.128 0.000 0.202 38 Q C 2.241 178.232 176.000 -0.014 0.000 0.977 38 Q CA 1.462 57.247 55.803 -0.030 0.000 0.850 38 Q CB -0.104 28.602 28.738 -0.054 0.000 0.901 38 Q HN 0.573 nan 8.270 nan 0.000 0.429 39 Q N -0.084 119.711 119.800 -0.008 0.000 2.226 39 Q HA -0.081 4.182 4.340 -0.128 0.000 0.204 39 Q C 1.095 177.104 176.000 0.014 0.000 0.975 39 Q CA 0.671 56.472 55.803 -0.002 0.000 0.866 39 Q CB 0.188 28.922 28.738 -0.006 0.000 0.915 39 Q HN 0.130 nan 8.270 nan 0.000 0.440 40 R N -0.435 120.085 120.500 0.033 0.000 2.480 40 R HA 0.153 4.416 4.340 -0.128 0.000 0.277 40 R C 0.742 177.077 176.300 0.059 0.000 1.008 40 R CA 0.544 56.685 56.100 0.069 0.000 1.090 40 R CB 0.355 30.734 30.300 0.132 0.000 1.234 40 R HN 0.404 nan 8.270 nan 0.000 0.549 41 G N 0.045 108.860 108.800 0.026 0.000 2.157 41 G HA2 -0.289 3.595 3.960 -0.128 0.000 0.248 41 G HA3 -0.289 3.595 3.960 -0.128 0.000 0.248 41 G C 0.264 175.163 174.900 -0.002 0.000 0.979 41 G CA 0.148 45.255 45.100 0.011 0.000 0.650 41 G HN 0.580 nan 8.290 nan 0.000 0.529 42 A N -0.154 122.664 122.820 -0.003 0.000 2.302 42 A HA 0.774 5.018 4.320 -0.128 0.000 0.285 42 A C 0.502 178.075 177.584 -0.018 0.000 1.105 42 A CA 0.626 52.656 52.037 -0.012 0.000 0.816 42 A CB 0.745 19.738 19.000 -0.011 0.000 1.067 42 A HN 0.686 nan 8.150 nan 0.000 0.489 43 T N 1.924 116.477 114.554 -0.001 0.000 2.738 43 T HA 0.500 4.773 4.350 -0.128 0.000 0.298 43 T C -0.484 174.229 174.700 0.021 0.000 0.962 43 T CA -0.105 62.003 62.100 0.013 0.000 0.972 43 T CB 0.208 69.124 68.868 0.080 0.000 0.928 43 T HN 0.439 nan 8.240 nan 0.000 0.474 44 V N 4.508 124.367 119.914 -0.090 0.000 2.588 44 V HA 0.528 4.571 4.120 -0.128 0.000 0.304 44 V C -1.188 174.745 176.094 -0.268 0.000 1.042 44 V CA -1.052 61.193 62.300 -0.091 0.000 0.877 44 V CB 1.401 33.158 31.823 -0.109 0.000 0.996 44 V HN 0.755 nan 8.190 nan 0.000 0.425 45 Y N 2.183 122.475 120.300 -0.012 0.000 2.446 45 Y HA 0.695 5.174 4.550 -0.117 0.000 0.345 45 Y C -0.107 175.827 175.900 0.056 0.000 0.984 45 Y CA -0.926 57.210 58.100 0.060 0.000 1.058 45 Y CB 2.415 40.924 38.460 0.082 0.000 1.220 45 Y HN 0.379 nan 8.280 nan 0.000 0.455 46 V N 3.375 123.400 119.914 0.185 0.000 2.378 46 V HA 0.626 4.669 4.120 -0.128 0.000 0.288 46 V C 0.116 176.198 176.094 -0.021 0.000 1.016 46 V CA -1.138 61.190 62.300 0.047 0.000 0.840 46 V CB 0.928 32.764 31.823 0.022 0.000 0.994 46 V HN 0.924 nan 8.190 nan 0.000 0.431 47 A N 4.103 126.850 122.820 -0.122 0.000 2.466 47 A HA 0.325 4.569 4.320 -0.128 0.000 0.238 47 A C 0.420 177.848 177.584 -0.259 0.000 1.074 47 A CA -0.063 51.678 52.037 -0.494 0.000 0.774 47 A CB 0.072 18.870 19.000 -0.338 0.000 1.015 47 A HN 0.922 nan 8.150 nan 0.000 0.498 48 N N 2.352 120.835 118.700 -0.361 0.000 2.682 48 N HA 0.487 5.150 4.740 -0.128 0.000 0.252 48 N C -1.191 174.273 175.510 -0.078 0.000 1.081 48 N CA -0.310 52.667 53.050 -0.122 0.000 0.844 48 N CB 0.331 38.720 38.487 -0.162 0.000 1.167 48 N HN 0.604 nan 8.380 nan 0.000 0.523 49 L N 0.534 121.841 121.223 0.140 0.000 2.271 49 L HA 0.513 4.776 4.340 -0.128 0.000 0.265 49 L C 0.746 177.651 176.870 0.057 0.000 1.013 49 L CA -1.105 53.725 54.840 -0.016 0.000 0.820 49 L CB 1.364 43.291 42.059 -0.220 0.000 1.352 49 L HN 0.264 nan 8.230 nan 0.000 0.443 50 S N 0.412 116.106 115.700 -0.010 0.000 2.546 50 S HA 0.037 4.430 4.470 -0.128 0.000 0.290 50 S C 1.051 175.642 174.600 -0.015 0.000 1.290 50 S CA 0.163 58.360 58.200 -0.004 0.000 1.069 50 S CB 1.090 64.290 63.200 -0.001 0.000 0.846 50 S HN 0.866 nan 8.310 nan 0.000 0.495 51 G N 1.817 110.548 108.800 -0.115 0.000 2.511 51 G HA2 0.081 3.965 3.960 -0.128 0.000 0.217 51 G HA3 0.081 3.965 3.960 -0.128 0.000 0.217 51 G C -0.048 174.415 174.900 -0.729 0.000 1.133 51 G CA 0.314 45.178 45.100 -0.394 0.000 0.792 51 G HN 0.566 nan 8.290 nan 0.000 0.539 52 F N 0.188 120.182 119.950 0.073 0.000 2.577 52 F HA 0.637 5.088 4.527 -0.126 0.000 0.344 52 F C -0.076 175.736 175.800 0.020 0.000 1.145 52 F CA -0.838 57.197 58.000 0.057 0.000 0.996 52 F CB 1.877 40.923 39.000 0.077 0.000 1.248 52 F HN -0.170 nan 8.300 nan 0.000 0.447 53 Q N 0.634 120.500 119.800 0.109 0.000 2.943 53 Q HA 0.299 4.562 4.340 -0.128 0.000 0.305 53 Q C -0.793 175.196 176.000 -0.018 0.000 0.873 53 Q CA -0.608 55.219 55.803 0.041 0.000 0.773 53 Q CB 2.396 31.132 28.738 -0.004 0.000 1.501 53 Q HN 0.616 nan 8.270 nan 0.000 0.442 54 S N -0.551 115.126 115.700 -0.040 0.000 2.655 54 S HA 0.367 4.761 4.470 -0.128 0.000 0.265 54 S C 0.265 174.773 174.600 -0.153 0.000 1.240 54 S CA -0.217 57.934 58.200 -0.081 0.000 0.986 54 S CB 0.709 63.885 63.200 -0.040 0.000 0.985 54 S HN 0.521 nan 8.310 nan 0.000 0.562 55 D N 0.658 120.926 120.400 -0.220 0.000 2.262 55 D HA 0.053 4.617 4.640 -0.128 0.000 0.212 55 D C 0.314 176.352 176.300 -0.436 0.000 0.964 55 D CA 0.727 54.538 54.000 -0.315 0.000 0.875 55 D CB -0.157 40.429 40.800 -0.356 0.000 0.996 55 D HN 0.788 nan 8.370 nan 0.000 0.497 56 D N -0.141 120.136 120.400 -0.205 0.000 2.466 56 D HA 0.423 4.987 4.640 -0.128 0.000 0.262 56 D C 0.826 177.087 176.300 -0.064 0.000 1.177 56 D CA -0.426 53.487 54.000 -0.145 0.000 1.035 56 D CB 0.995 41.972 40.800 0.294 0.000 1.105 56 D HN 0.152 nan 8.370 nan 0.000 0.551 57 G N -0.958 107.868 108.800 0.044 0.000 2.663 57 G HA2 -0.089 3.795 3.960 -0.128 0.000 0.686 57 G HA3 -0.089 3.795 3.960 -0.128 0.000 0.686 57 G C -2.214 172.694 174.900 0.013 0.000 1.246 57 G CA -0.395 44.731 45.100 0.044 0.000 0.795 57 G HN 0.433 nan 8.290 nan 0.000 0.627 58 P HA -0.051 nan 4.420 nan 0.000 0.216 58 P C 1.341 178.642 177.300 0.002 0.000 1.150 58 P CA 1.480 64.596 63.100 0.027 0.000 0.837 58 P CB 0.077 31.796 31.700 0.032 0.000 0.786 59 N N -1.111 117.585 118.700 -0.007 0.000 2.270 59 N HA 0.092 4.756 4.740 -0.128 0.000 0.198 59 N C 1.077 176.561 175.510 -0.042 0.000 1.117 59 N CA 0.242 53.282 53.050 -0.016 0.000 0.845 59 N CB 0.020 38.506 38.487 -0.002 0.000 0.980 59 N HN 0.095 nan 8.380 nan 0.000 0.486 60 G N 0.293 109.046 108.800 -0.078 0.000 2.651 60 G HA2 0.083 3.966 3.960 -0.128 0.000 0.260 60 G HA3 0.083 3.966 3.960 -0.128 0.000 0.260 60 G C 0.897 175.694 174.900 -0.173 0.000 1.216 60 G CA -0.405 44.614 45.100 -0.136 0.000 0.913 60 G HN 0.104 nan 8.290 nan 0.000 0.535 61 R N -0.132 120.245 120.500 -0.204 0.000 2.148 61 R HA -0.016 4.247 4.340 -0.128 0.000 0.227 61 R C 2.712 178.864 176.300 -0.248 0.000 1.103 61 R CA 1.057 57.035 56.100 -0.203 0.000 0.983 61 R CB -0.193 29.983 30.300 -0.207 0.000 0.874 61 R HN 0.580 nan 8.270 nan 0.000 0.451 62 G N 1.021 109.561 108.800 -0.432 0.000 2.421 62 G HA2 -0.233 3.650 3.960 -0.128 0.000 0.216 62 G HA3 -0.233 3.650 3.960 -0.128 0.000 0.216 62 G C 1.218 175.987 174.900 -0.218 0.000 1.171 62 G CA 0.397 45.169 45.100 -0.547 0.000 0.775 62 G HN 0.167 nan 8.290 nan 0.000 0.543 63 E N 0.577 120.647 120.200 -0.218 0.000 2.150 63 E HA -0.094 4.179 4.350 -0.128 0.000 0.193 63 E C 2.674 179.275 176.600 0.002 0.000 0.985 63 E CA 0.751 57.151 56.400 -0.001 0.000 0.814 63 E CB -0.237 29.464 29.700 0.003 0.000 0.752 63 E HN 0.595 nan 8.360 nan 0.000 0.466 64 Q N 0.128 119.901 119.800 -0.046 0.000 2.079 64 Q HA -0.127 4.136 4.340 -0.128 0.000 0.200 64 Q C 2.250 178.258 176.000 0.013 0.000 0.974 64 Q CA 0.904 56.693 55.803 -0.023 0.000 0.840 64 Q CB -0.136 28.565 28.738 -0.062 0.000 0.898 64 Q HN 0.117 nan 8.270 nan 0.000 0.430 65 L N 0.453 121.671 121.223 -0.008 0.000 2.109 65 L HA -0.112 4.151 4.340 -0.128 0.000 0.207 65 L C 1.992 178.920 176.870 0.097 0.000 1.086 65 L CA 1.152 56.020 54.840 0.046 0.000 0.760 65 L CB -0.479 41.579 42.059 -0.001 0.000 0.910 65 L HN 0.203 nan 8.230 nan 0.000 0.437 66 L N 0.031 121.307 121.223 0.089 0.000 2.012 66 L HA -0.123 4.140 4.340 -0.128 0.000 0.210 66 L C 2.533 179.437 176.870 0.057 0.000 1.073 66 L CA 2.185 57.076 54.840 0.085 0.000 0.748 66 L CB -1.192 40.941 42.059 0.124 0.000 0.891 66 L HN 0.278 nan 8.230 nan 0.000 0.431 67 A N -1.508 121.351 122.820 0.066 0.000 1.908 67 A HA -0.306 3.937 4.320 -0.128 0.000 0.218 67 A C 2.324 179.946 177.584 0.064 0.000 1.181 67 A CA 1.955 54.024 52.037 0.054 0.000 0.627 67 A CB -1.254 17.780 19.000 0.057 0.000 0.818 67 A HN 0.639 nan 8.150 nan 0.000 0.445 68 Y N 0.472 120.752 120.300 -0.034 0.000 2.200 68 Y HA -0.141 4.337 4.550 -0.121 0.000 0.290 68 Y C 2.383 178.238 175.900 -0.074 0.000 1.137 68 Y CA 1.584 59.655 58.100 -0.048 0.000 1.163 68 Y CB -0.388 38.047 38.460 -0.042 0.000 0.988 68 Y HN 0.062 nan 8.280 nan 0.000 0.518 69 V N 0.729 120.588 119.914 -0.092 0.000 2.332 69 V HA -0.355 3.688 4.120 -0.128 0.000 0.248 69 V C 2.257 178.218 176.094 -0.222 0.000 1.055 69 V CA 2.413 64.604 62.300 -0.183 0.000 1.038 69 V CB -0.557 31.226 31.823 -0.065 0.000 0.651 69 V HN 0.359 nan 8.190 nan 0.000 0.450 70 K N 0.227 120.543 120.400 -0.140 0.000 2.097 70 K HA -0.178 4.066 4.320 -0.128 0.000 0.206 70 K C 2.230 178.728 176.600 -0.171 0.000 1.049 70 K CA 1.919 58.132 56.287 -0.123 0.000 0.933 70 K CB -0.523 31.939 32.500 -0.064 0.000 0.717 70 K HN 0.733 nan 8.250 nan 0.000 0.442 71 T N -1.237 113.188 114.554 -0.217 0.000 2.867 71 T HA -0.064 4.210 4.350 -0.128 0.000 0.268 71 T C 2.041 176.520 174.700 -0.369 0.000 1.057 71 T CA 0.915 62.873 62.100 -0.236 0.000 1.136 71 T CB -0.385 68.375 68.868 -0.181 0.000 0.874 71 T HN -0.084 nan 8.240 nan 0.000 0.466 72 V N 1.516 121.088 119.914 -0.571 0.000 2.379 72 V HA 0.008 4.051 4.120 -0.128 0.000 0.245 72 V C 2.774 178.597 176.094 -0.452 0.000 1.044 72 V CA 1.312 63.165 62.300 -0.746 0.000 1.036 72 V CB -0.690 30.587 31.823 -0.909 0.000 0.664 72 V HN 0.454 nan 8.190 nan 0.000 0.453 73 L N 0.125 121.169 121.223 -0.298 0.000 2.046 73 L HA -0.159 4.104 4.340 -0.128 0.000 0.208 73 L C 2.758 179.547 176.870 -0.135 0.000 1.077 73 L CA 1.603 56.340 54.840 -0.173 0.000 0.747 73 L CB -0.849 41.135 42.059 -0.126 0.000 0.896 73 L HN 0.365 nan 8.230 nan 0.000 0.432 74 A N 0.142 122.877 122.820 -0.141 0.000 1.877 74 A HA -0.171 4.073 4.320 -0.128 0.000 0.216 74 A C 2.512 180.042 177.584 -0.089 0.000 1.186 74 A CA 1.810 53.789 52.037 -0.097 0.000 0.620 74 A CB -0.721 18.227 19.000 -0.088 0.000 0.822 74 A HN 0.400 nan 8.150 nan 0.000 0.443 75 A N -0.653 122.089 122.820 -0.129 0.000 1.969 75 A HA -0.028 4.215 4.320 -0.128 0.000 0.218 75 A C 2.297 179.853 177.584 -0.048 0.000 1.169 75 A CA 2.311 54.297 52.037 -0.087 0.000 0.635 75 A CB -0.944 17.990 19.000 -0.110 0.000 0.810 75 A HN 0.740 nan 8.150 nan 0.000 0.445 76 T N -5.295 109.212 114.554 -0.080 0.000 3.037 76 T HA 0.405 4.679 4.350 -0.128 0.000 0.252 76 T C 1.510 176.205 174.700 -0.009 0.000 1.073 76 T CA 1.112 63.202 62.100 -0.017 0.000 1.091 76 T CB 0.197 69.055 68.868 -0.018 0.000 0.935 76 T HN 1.619 nan 8.240 nan 0.000 0.488 77 G N 1.547 110.332 108.800 -0.025 0.000 2.179 77 G HA2 -0.055 3.828 3.960 -0.128 0.000 0.260 77 G HA3 -0.055 3.828 3.960 -0.128 0.000 0.260 77 G C 0.340 175.244 174.900 0.007 0.000 0.977 77 G CA 0.021 45.115 45.100 -0.010 0.000 0.641 77 G HN 1.142 nan 8.290 nan 0.000 0.533 78 A N -0.309 122.519 122.820 0.012 0.000 2.313 78 A HA 0.752 4.995 4.320 -0.128 0.000 0.261 78 A C 1.577 179.194 177.584 0.055 0.000 1.090 78 A CA 1.330 53.408 52.037 0.068 0.000 0.807 78 A CB 0.447 19.506 19.000 0.099 0.000 1.055 78 A HN 1.387 nan 8.150 nan 0.000 0.492 79 T N -2.163 112.459 114.554 0.114 0.000 2.990 79 T HA 0.323 4.597 4.350 -0.128 0.000 0.250 79 T C 0.508 175.163 174.700 -0.075 0.000 1.041 79 T CA 0.399 62.519 62.100 0.034 0.000 1.010 79 T CB -0.077 68.832 68.868 0.068 0.000 1.003 79 T HN 0.618 nan 8.240 nan 0.000 0.499 80 K N 0.703 121.008 120.400 -0.159 0.000 2.533 80 K HA 0.694 4.937 4.320 -0.128 0.000 0.272 80 K C -1.518 174.930 176.600 -0.254 0.000 0.985 80 K CA -1.063 54.984 56.287 -0.399 0.000 0.876 80 K CB 3.100 35.034 32.500 -0.945 0.000 1.452 80 K HN 0.102 nan 8.250 nan 0.000 0.439 81 V N -1.618 118.171 119.914 -0.208 0.000 3.040 81 V HA 0.575 4.618 4.120 -0.128 0.000 0.312 81 V C -1.108 174.955 176.094 -0.051 0.000 1.115 81 V CA -1.029 61.234 62.300 -0.062 0.000 0.998 81 V CB 2.008 33.796 31.823 -0.059 0.000 1.042 81 V HN 0.637 nan 8.190 nan 0.000 0.433 82 N N 2.650 121.370 118.700 0.033 0.000 2.437 82 N HA 0.543 5.206 4.740 -0.128 0.000 0.259 82 N C -0.929 174.599 175.510 0.031 0.000 0.983 82 N CA -0.152 52.927 53.050 0.048 0.000 0.937 82 N CB 1.717 40.254 38.487 0.083 0.000 1.122 82 N HN 0.689 nan 8.380 nan 0.000 0.499 83 L N 2.075 123.314 121.223 0.026 0.000 2.276 83 L HA 0.437 4.700 4.340 -0.128 0.000 0.286 83 L C -0.139 176.761 176.870 0.051 0.000 1.061 83 L CA -0.745 54.109 54.840 0.023 0.000 0.807 83 L CB 1.184 43.251 42.059 0.012 0.000 1.177 83 L HN 0.052 nan 8.230 nan 0.000 0.429 84 V N 2.694 122.612 119.914 0.007 0.000 2.376 84 V HA 0.598 4.641 4.120 -0.128 0.000 0.287 84 V C 0.406 176.531 176.094 0.053 0.000 1.015 84 V CA -0.466 61.843 62.300 0.014 0.000 0.834 84 V CB 1.476 33.270 31.823 -0.048 0.000 1.001 84 V HN 0.863 nan 8.190 nan 0.000 0.428 85 G N 2.256 111.135 108.800 0.131 0.000 2.461 85 G HA2 0.513 4.397 3.960 -0.128 0.000 0.323 85 G HA3 0.513 4.397 3.960 -0.128 0.000 0.323 85 G C -1.113 173.961 174.900 0.290 0.000 1.229 85 G CA -0.438 44.797 45.100 0.224 0.000 0.941 85 G HN 0.748 nan 8.290 nan 0.000 0.477 86 H N 2.269 121.507 119.070 0.281 0.000 2.467 86 H HA 0.483 4.961 4.556 -0.129 0.000 0.326 86 H C 0.816 176.141 175.328 -0.004 0.000 1.094 86 H CA 0.415 56.487 56.048 0.040 0.000 1.253 86 H CB 1.482 31.107 29.762 -0.227 0.000 1.439 86 H HN 0.739 nan 8.280 nan 0.000 0.479 87 S N 2.651 118.020 115.700 -0.552 0.000 4.059 87 S HA -0.380 4.013 4.470 -0.128 0.000 0.624 87 S C 1.714 176.180 174.600 -0.223 0.000 2.019 87 S CA 1.736 59.703 58.200 -0.390 0.000 4.197 87 S CB -1.264 61.661 63.200 -0.459 0.000 0.215 87 S HN 0.933 nan 8.310 nan 0.000 0.609 88 Q N 0.914 120.617 119.800 -0.163 0.000 2.297 88 Q HA -0.076 4.188 4.340 -0.128 0.000 0.208 88 Q C 2.113 178.008 176.000 -0.175 0.000 0.981 88 Q CA 1.722 57.422 55.803 -0.172 0.000 0.876 88 Q CB -1.017 27.638 28.738 -0.138 0.000 0.921 88 Q HN 0.775 nan 8.270 nan 0.000 0.446 89 G N -0.296 108.424 108.800 -0.135 0.000 2.450 89 G HA2 -0.243 3.640 3.960 -0.128 0.000 0.220 89 G HA3 -0.243 3.640 3.960 -0.128 0.000 0.220 89 G C 1.205 176.057 174.900 -0.080 0.000 1.130 89 G CA 0.719 45.757 45.100 -0.104 0.000 0.760 89 G HN 0.518 nan 8.290 nan 0.000 0.557 90 G N 0.664 109.396 108.800 -0.112 0.000 2.422 90 G HA2 -0.063 3.820 3.960 -0.128 0.000 0.218 90 G HA3 -0.063 3.820 3.960 -0.128 0.000 0.218 90 G C 1.745 176.558 174.900 -0.146 0.000 1.140 90 G CA 0.555 45.572 45.100 -0.137 0.000 0.775 90 G HN 0.436 nan 8.290 nan 0.000 0.545 91 L N 0.519 121.634 121.223 -0.180 0.000 2.109 91 L HA -0.033 4.231 4.340 -0.128 0.000 0.207 91 L C 3.103 179.974 176.870 0.001 0.000 1.086 91 L CA 1.389 56.171 54.840 -0.096 0.000 0.760 91 L CB -0.804 41.075 42.059 -0.299 0.000 0.910 91 L HN 0.138 nan 8.230 nan 0.000 0.437 92 T N -0.995 113.511 114.554 -0.080 0.000 2.777 92 T HA -0.139 4.134 4.350 -0.128 0.000 0.266 92 T C 2.168 176.890 174.700 0.037 0.000 1.040 92 T CA 1.572 63.638 62.100 -0.057 0.000 1.141 92 T CB -0.124 68.661 68.868 -0.138 0.000 0.868 92 T HN 0.222 nan 8.240 nan 0.000 0.444 93 S N 1.008 116.715 115.700 0.013 0.000 2.382 93 S HA -0.040 4.353 4.470 -0.128 0.000 0.228 93 S C 2.168 176.811 174.600 0.071 0.000 1.027 93 S CA 0.842 59.063 58.200 0.034 0.000 0.991 93 S CB -0.185 63.026 63.200 0.020 0.000 0.823 93 S HN 0.419 nan 8.310 nan 0.000 0.469 94 R N -0.470 120.084 120.500 0.091 0.000 2.096 94 R HA -0.086 4.177 4.340 -0.128 0.000 0.235 94 R C 2.192 178.572 176.300 0.134 0.000 1.127 94 R CA 1.399 57.581 56.100 0.137 0.000 0.968 94 R CB -0.398 30.005 30.300 0.172 0.000 0.861 94 R HN 0.505 nan 8.270 nan 0.000 0.440 95 Y N 0.963 121.262 120.300 -0.002 0.000 2.145 95 Y HA -0.253 4.220 4.550 -0.128 0.000 0.286 95 Y C 2.071 177.946 175.900 -0.040 0.000 1.145 95 Y CA 1.515 59.538 58.100 -0.129 0.000 1.148 95 Y CB -0.209 38.145 38.460 -0.177 0.000 0.981 95 Y HN -0.232 nan 8.280 nan 0.000 0.507 96 V N 0.379 120.389 119.914 0.160 0.000 2.343 96 V HA -0.311 3.732 4.120 -0.128 0.000 0.247 96 V C 2.633 178.731 176.094 0.006 0.000 1.051 96 V CA 1.751 64.097 62.300 0.077 0.000 1.036 96 V CB -1.510 30.368 31.823 0.090 0.000 0.654 96 V HN 0.576 nan 8.190 nan 0.000 0.451 97 A N -0.226 122.607 122.820 0.021 0.000 1.969 97 A HA -0.031 4.213 4.320 -0.128 0.000 0.218 97 A C 2.357 180.036 177.584 0.157 0.000 1.169 97 A CA 1.908 53.975 52.037 0.050 0.000 0.635 97 A CB -0.520 18.504 19.000 0.040 0.000 0.810 97 A HN 0.554 nan 8.150 nan 0.000 0.445 98 A N -0.261 122.597 122.820 0.064 0.000 1.898 98 A HA 0.104 4.347 4.320 -0.128 0.000 0.214 98 A C 2.209 179.777 177.584 -0.026 0.000 1.183 98 A CA 1.749 53.812 52.037 0.042 0.000 0.622 98 A CB -0.913 18.132 19.000 0.076 0.000 0.824 98 A HN 1.104 nan 8.150 nan 0.000 0.444 99 V N -4.544 115.290 119.914 -0.133 0.000 3.235 99 V HA 0.575 4.618 4.120 -0.128 0.000 0.259 99 V C 1.051 177.112 176.094 -0.054 0.000 1.133 99 V CA 0.988 63.206 62.300 -0.137 0.000 1.128 99 V CB -0.194 31.451 31.823 -0.297 0.000 0.757 99 V HN 0.799 nan 8.190 nan 0.000 0.469 100 A N 1.052 123.859 122.820 -0.021 0.000 3.410 100 A HA 0.632 4.876 4.320 -0.128 0.000 0.276 100 A C -1.252 176.360 177.584 0.047 0.000 0.995 100 A CA -0.601 51.439 52.037 0.005 0.000 0.934 100 A CB 0.279 19.278 19.000 -0.002 0.000 1.191 100 A HN 0.342 nan 8.150 nan 0.000 0.511 101 P HA -0.201 nan 4.420 nan 0.000 0.219 101 P C 0.750 178.171 177.300 0.201 0.000 1.146 101 P CA 1.541 64.779 63.100 0.229 0.000 0.808 101 P CB 0.068 31.804 31.700 0.061 0.000 0.779 102 D N 0.170 120.608 120.400 0.063 0.000 2.310 102 D HA -0.113 4.450 4.640 -0.128 0.000 0.212 102 D C 1.746 178.033 176.300 -0.022 0.000 0.965 102 D CA 0.757 54.767 54.000 0.017 0.000 0.879 102 D CB -0.712 40.085 40.800 -0.004 0.000 0.921 102 D HN 0.283 nan 8.370 nan 0.000 0.510 103 L N 0.427 121.634 121.223 -0.028 0.000 2.607 103 L HA 0.195 4.458 4.340 -0.128 0.000 0.228 103 L C 0.284 177.070 176.870 -0.140 0.000 1.123 103 L CA -0.116 54.675 54.840 -0.083 0.000 0.890 103 L CB 0.727 42.749 42.059 -0.062 0.000 1.103 103 L HN -0.166 nan 8.230 nan 0.000 0.468 104 V N -0.344 119.485 119.914 -0.141 0.000 2.555 104 V HA 0.491 4.534 4.120 -0.128 0.000 0.302 104 V C 0.701 176.633 176.094 -0.269 0.000 1.038 104 V CA -0.105 62.033 62.300 -0.270 0.000 0.887 104 V CB 1.706 33.257 31.823 -0.454 0.000 0.991 104 V HN 0.104 nan 8.190 nan 0.000 0.434 105 A N 3.298 125.968 122.820 -0.250 0.000 2.108 105 A HA 0.565 4.808 4.320 -0.128 0.000 0.206 105 A C 0.785 178.378 177.584 0.015 0.000 1.212 105 A CA 0.786 52.751 52.037 -0.119 0.000 0.843 105 A CB 0.262 19.150 19.000 -0.186 0.000 0.902 105 A HN 1.113 nan 8.150 nan 0.000 0.477 106 S N -1.868 113.822 115.700 -0.017 0.000 2.565 106 S HA 0.623 5.016 4.470 -0.128 0.000 0.269 106 S C -1.443 173.215 174.600 0.096 0.000 1.153 106 S CA -0.543 57.722 58.200 0.109 0.000 0.835 106 S CB 1.546 64.901 63.200 0.258 0.000 1.122 106 S HN 0.513 nan 8.310 nan 0.000 0.462 107 V N 1.592 121.635 119.914 0.215 0.000 2.569 107 V HA 0.667 4.710 4.120 -0.128 0.000 0.301 107 V C -0.639 175.700 176.094 0.410 0.000 1.044 107 V CA -0.329 62.123 62.300 0.253 0.000 0.874 107 V CB 1.791 33.793 31.823 0.298 0.000 1.002 107 V HN 1.052 nan 8.190 nan 0.000 0.424 108 T N 3.069 117.812 114.554 0.316 0.000 2.824 108 T HA 0.628 4.901 4.350 -0.128 0.000 0.282 108 T C -0.054 174.699 174.700 0.088 0.000 0.993 108 T CA -0.483 61.786 62.100 0.282 0.000 0.967 108 T CB 1.606 70.617 68.868 0.239 0.000 0.960 108 T HN 0.877 nan 8.240 nan 0.000 0.441 109 T N 1.031 115.618 114.554 0.056 0.000 2.807 109 T HA 0.754 5.027 4.350 -0.128 0.000 0.279 109 T C -0.465 174.106 174.700 -0.215 0.000 0.993 109 T CA -0.809 61.271 62.100 -0.033 0.000 0.970 109 T CB 0.454 69.352 68.868 0.050 0.000 0.950 109 T HN 0.468 nan 8.240 nan 0.000 0.441 110 I N 2.730 123.163 120.570 -0.229 0.000 2.382 110 I HA 0.520 4.613 4.170 -0.128 0.000 0.285 110 I C 1.160 177.270 176.117 -0.011 0.000 1.007 110 I CA -0.735 60.382 61.300 -0.305 0.000 1.142 110 I CB 1.243 39.110 38.000 -0.222 0.000 1.289 110 I HN 1.120 nan 8.210 nan 0.000 0.453 111 G N 3.750 112.599 108.800 0.081 0.000 2.323 111 G HA2 -0.232 3.652 3.960 -0.128 0.000 0.292 111 G HA3 -0.232 3.652 3.960 -0.128 0.000 0.292 111 G C 0.169 175.083 174.900 0.023 0.000 1.040 111 G CA 0.132 45.315 45.100 0.139 0.000 0.942 111 G HN 0.558 nan 8.290 nan 0.000 0.506 112 T N 2.091 116.613 114.554 -0.053 0.000 2.806 112 T HA 0.502 4.775 4.350 -0.128 0.000 0.290 112 T C -1.742 172.821 174.700 -0.228 0.000 0.966 112 T CA -0.845 61.117 62.100 -0.230 0.000 1.060 112 T CB 2.056 70.643 68.868 -0.468 0.000 0.927 112 T HN 0.149 nan 8.240 nan 0.000 0.485 113 P HA 0.178 nan 4.420 nan 0.000 0.231 113 P C 0.742 177.978 177.300 -0.106 0.000 1.811 113 P CA -0.322 62.722 63.100 -0.093 0.000 1.051 113 P CB -0.010 31.653 31.700 -0.062 0.000 1.951 114 H N 1.866 120.956 119.070 0.033 0.000 2.422 114 H HA -0.037 4.441 4.556 -0.131 0.000 0.298 114 H C 1.131 176.515 175.328 0.093 0.000 1.098 114 H CA 1.252 57.338 56.048 0.064 0.000 1.315 114 H CB 0.287 30.099 29.762 0.084 0.000 1.382 114 H HN 0.281 nan 8.280 nan 0.000 0.523 115 R N 0.401 121.011 120.500 0.183 0.000 2.468 115 R HA 0.247 4.511 4.340 -0.128 0.000 0.280 115 R C 0.818 177.172 176.300 0.091 0.000 0.963 115 R CA 0.416 56.599 56.100 0.138 0.000 1.083 115 R CB 0.500 30.876 30.300 0.126 0.000 1.200 115 R HN 0.380 nan 8.270 nan 0.000 0.541 116 G N 0.604 109.441 108.800 0.062 0.000 2.698 116 G HA2 -0.239 3.644 3.960 -0.128 0.000 0.225 116 G HA3 -0.239 3.644 3.960 -0.128 0.000 0.225 116 G C -0.918 174.006 174.900 0.039 0.000 1.345 116 G CA -0.195 44.926 45.100 0.036 0.000 0.871 116 G HN 0.223 nan 8.290 nan 0.000 0.540 117 S N -1.089 114.637 115.700 0.043 0.000 2.532 117 S HA 0.623 5.016 4.470 -0.128 0.000 0.299 117 S C 0.830 175.480 174.600 0.084 0.000 1.105 117 S CA 0.353 58.590 58.200 0.063 0.000 1.018 117 S CB 1.833 65.073 63.200 0.067 0.000 1.021 117 S HN 0.657 nan 8.310 nan 0.000 0.483 118 E N 2.578 122.834 120.200 0.095 0.000 2.204 118 E HA 0.020 4.294 4.350 -0.128 0.000 0.194 118 E C 0.929 177.607 176.600 0.128 0.000 0.989 118 E CA 0.942 57.396 56.400 0.091 0.000 0.824 118 E CB -0.110 29.633 29.700 0.071 0.000 0.756 118 E HN 0.746 nan 8.360 nan 0.000 0.477 119 F N 0.580 120.559 119.950 0.048 0.000 2.206 119 F HA -0.021 4.429 4.527 -0.129 0.000 0.298 119 F C 2.075 177.963 175.800 0.146 0.000 1.090 119 F CA 1.053 59.118 58.000 0.109 0.000 1.323 119 F CB -0.239 38.786 39.000 0.041 0.000 1.028 119 F HN 0.026 nan 8.300 nan 0.000 0.492 120 A N -0.209 122.672 122.820 0.102 0.000 1.898 120 A HA -0.166 4.077 4.320 -0.128 0.000 0.216 120 A C 1.978 179.545 177.584 -0.029 0.000 1.181 120 A CA 1.885 53.936 52.037 0.024 0.000 0.620 120 A CB -0.892 18.137 19.000 0.048 0.000 0.819 120 A HN 0.342 nan 8.150 nan 0.000 0.442 121 D N -0.892 119.515 120.400 0.011 0.000 2.123 121 D HA -0.155 4.408 4.640 -0.128 0.000 0.196 121 D C 1.585 177.885 176.300 0.000 0.000 0.992 121 D CA 1.400 55.408 54.000 0.014 0.000 0.833 121 D CB -0.471 40.356 40.800 0.044 0.000 0.954 121 D HN 0.457 nan 8.370 nan 0.000 0.455 122 F N 1.526 121.359 119.950 -0.195 0.000 2.075 122 F HA -0.210 4.240 4.527 -0.128 0.000 0.297 122 F C 2.167 177.798 175.800 -0.282 0.000 1.113 122 F CA 1.073 58.914 58.000 -0.266 0.000 1.218 122 F CB -0.602 38.139 39.000 -0.432 0.000 0.984 122 F HN -0.191 nan 8.300 nan 0.000 0.472 123 V N 0.944 120.493 119.914 -0.608 0.000 2.343 123 V HA -0.335 3.709 4.120 -0.128 0.000 0.247 123 V C 2.511 178.399 176.094 -0.342 0.000 1.051 123 V CA 2.263 64.208 62.300 -0.591 0.000 1.036 123 V CB -0.973 30.627 31.823 -0.371 0.000 0.654 123 V HN 0.547 nan 8.190 nan 0.000 0.451 124 Q N 0.216 119.893 119.800 -0.205 0.000 2.124 124 Q HA -0.152 4.111 4.340 -0.128 0.000 0.202 124 Q C 2.230 178.166 176.000 -0.107 0.000 0.977 124 Q CA 1.967 57.698 55.803 -0.120 0.000 0.850 124 Q CB -0.431 28.268 28.738 -0.065 0.000 0.901 124 Q HN 0.631 nan 8.270 nan 0.000 0.429 125 G N 0.125 108.859 108.800 -0.111 0.000 2.402 125 G HA2 -0.192 3.691 3.960 -0.128 0.000 0.216 125 G HA3 -0.192 3.691 3.960 -0.128 0.000 0.216 125 G C 1.423 176.327 174.900 0.006 0.000 1.162 125 G CA 0.882 45.965 45.100 -0.027 0.000 0.777 125 G HN 0.286 nan 8.290 nan 0.000 0.539 126 V N 0.950 120.746 119.914 -0.196 0.000 2.343 126 V HA -0.133 3.910 4.120 -0.128 0.000 0.247 126 V C 2.893 178.945 176.094 -0.069 0.000 1.051 126 V CA 1.410 63.586 62.300 -0.206 0.000 1.036 126 V CB -0.414 31.110 31.823 -0.498 0.000 0.654 126 V HN 0.339 nan 8.190 nan 0.000 0.451 127 L N 0.095 121.255 121.223 -0.104 0.000 2.131 127 L HA -0.126 4.137 4.340 -0.128 0.000 0.210 127 L C 2.597 179.454 176.870 -0.022 0.000 1.092 127 L CA 1.357 56.159 54.840 -0.063 0.000 0.759 127 L CB -0.660 41.352 42.059 -0.079 0.000 0.903 127 L HN 0.367 nan 8.230 nan 0.000 0.435 128 A N -1.302 121.508 122.820 -0.017 0.000 2.121 128 A HA -0.189 4.054 4.320 -0.128 0.000 0.218 128 A C 1.813 179.342 177.584 -0.091 0.000 1.154 128 A CA 0.945 52.948 52.037 -0.057 0.000 0.679 128 A CB -0.629 18.320 19.000 -0.085 0.000 0.795 128 A HN 0.413 nan 8.150 nan 0.000 0.458 129 Y N -0.123 120.135 120.300 -0.069 0.000 2.583 129 Y HA 0.022 4.496 4.550 -0.128 0.000 0.293 129 Y C 0.543 176.415 175.900 -0.048 0.000 1.157 129 Y CA 0.372 58.439 58.100 -0.055 0.000 1.315 129 Y CB 0.277 38.700 38.460 -0.061 0.000 1.021 129 Y HN 0.253 nan 8.280 nan 0.000 0.536 130 D N 0.998 121.433 120.400 0.059 0.000 2.380 130 D HA 0.089 4.652 4.640 -0.128 0.000 0.230 130 D C -1.756 174.539 176.300 -0.008 0.000 1.154 130 D CA -2.505 51.509 54.000 0.024 0.000 0.859 130 D CB 1.254 42.057 40.800 0.005 0.000 1.045 130 D HN 0.066 nan 8.370 nan 0.000 0.495 131 P HA -0.097 nan 4.420 nan 0.000 0.230 131 P C 1.005 178.293 177.300 -0.020 0.000 1.158 131 P CA 0.823 63.906 63.100 -0.028 0.000 0.769 131 P CB 0.104 31.790 31.700 -0.024 0.000 0.807 132 T N -5.236 109.311 114.554 -0.012 0.000 3.051 132 T HA 0.264 4.537 4.350 -0.128 0.000 0.255 132 T C 1.733 176.427 174.700 -0.012 0.000 1.085 132 T CA 0.905 62.999 62.100 -0.010 0.000 1.109 132 T CB -0.948 67.917 68.868 -0.005 0.000 0.921 132 T HN 0.196 nan 8.240 nan 0.000 0.488 133 G N 1.397 110.188 108.800 -0.014 0.000 2.189 133 G HA2 -0.287 3.596 3.960 -0.128 0.000 0.267 133 G HA3 -0.287 3.596 3.960 -0.128 0.000 0.267 133 G C 0.809 175.703 174.900 -0.010 0.000 0.975 133 G CA 0.544 45.635 45.100 -0.015 0.000 0.644 133 G HN 0.562 nan 8.290 nan 0.000 0.537 134 L N 1.411 122.631 121.223 -0.005 0.000 2.191 134 L HA -0.061 4.203 4.340 -0.128 0.000 0.212 134 L C 3.075 179.947 176.870 0.004 0.000 1.103 134 L CA 1.952 56.792 54.840 0.001 0.000 0.769 134 L CB -0.476 41.586 42.059 0.004 0.000 0.908 134 L HN 0.538 nan 8.230 nan 0.000 0.438 135 S N -1.783 113.915 115.700 -0.004 0.000 2.423 135 S HA -0.129 4.264 4.470 -0.128 0.000 0.231 135 S C 2.081 176.674 174.600 -0.011 0.000 1.014 135 S CA 1.160 59.354 58.200 -0.009 0.000 0.965 135 S CB -0.229 62.955 63.200 -0.027 0.000 0.785 135 S HN 0.296 nan 8.310 nan 0.000 0.495 136 S N 1.796 117.487 115.700 -0.015 0.000 2.355 136 S HA -0.068 4.326 4.470 -0.128 0.000 0.222 136 S C 2.087 176.683 174.600 -0.006 0.000 1.031 136 S CA 1.705 59.893 58.200 -0.019 0.000 0.993 136 S CB -0.845 62.342 63.200 -0.022 0.000 0.859 136 S HN 0.739 nan 8.310 nan 0.000 0.453 137 T N 1.974 116.529 114.554 0.002 0.000 2.737 137 T HA -0.039 4.235 4.350 -0.128 0.000 0.265 137 T C 1.961 176.678 174.700 0.028 0.000 1.038 137 T CA 1.207 63.311 62.100 0.007 0.000 1.144 137 T CB -0.440 68.431 68.868 0.004 0.000 0.866 137 T HN 0.171 nan 8.240 nan 0.000 0.434 138 V N 1.359 121.304 119.914 0.052 0.000 2.295 138 V HA -0.115 3.928 4.120 -0.128 0.000 0.246 138 V C 2.385 178.614 176.094 0.224 0.000 1.049 138 V CA 1.532 63.906 62.300 0.124 0.000 1.024 138 V CB -0.581 31.318 31.823 0.126 0.000 0.648 138 V HN 0.456 nan 8.190 nan 0.000 0.447 139 I N 0.380 121.024 120.570 0.122 0.000 2.394 139 I HA -0.162 3.932 4.170 -0.128 0.000 0.251 139 I C 2.590 178.754 176.117 0.079 0.000 1.136 139 I CA 1.203 62.563 61.300 0.100 0.000 1.425 139 I CB -0.536 37.444 38.000 -0.034 0.000 1.079 139 I HN 0.257 nan 8.210 nan 0.000 0.425 140 A N 0.838 123.673 122.820 0.024 0.000 1.933 140 A HA -0.156 4.087 4.320 -0.128 0.000 0.218 140 A C 2.561 180.133 177.584 -0.021 0.000 1.175 140 A CA 1.790 53.811 52.037 -0.028 0.000 0.628 140 A CB -0.784 18.201 19.000 -0.026 0.000 0.814 140 A HN 0.410 nan 8.150 nan 0.000 0.444 141 A N -1.174 121.651 122.820 0.009 0.000 1.902 141 A HA -0.018 4.225 4.320 -0.128 0.000 0.217 141 A C 1.966 179.502 177.584 -0.080 0.000 1.181 141 A CA 1.507 53.511 52.037 -0.054 0.000 0.623 141 A CB -0.735 18.207 19.000 -0.097 0.000 0.818 141 A HN 0.465 nan 8.150 nan 0.000 0.443 142 F N -0.212 119.707 119.950 -0.052 0.000 2.134 142 F HA -0.145 4.305 4.527 -0.128 0.000 0.299 142 F C 2.449 178.224 175.800 -0.041 0.000 1.097 142 F CA 1.713 59.692 58.000 -0.035 0.000 1.264 142 F CB -0.344 38.626 39.000 -0.050 0.000 1.001 142 F HN 0.035 nan 8.300 nan 0.000 0.479 143 V N -0.082 119.861 119.914 0.048 0.000 2.379 143 V HA -0.278 3.765 4.120 -0.128 0.000 0.245 143 V C 1.730 177.681 176.094 -0.238 0.000 1.044 143 V CA 2.115 64.294 62.300 -0.201 0.000 1.036 143 V CB -0.872 30.677 31.823 -0.458 0.000 0.664 143 V HN 0.358 nan 8.190 nan 0.000 0.453 144 N N 0.086 118.690 118.700 -0.159 0.000 2.120 144 N HA -0.145 4.518 4.740 -0.128 0.000 0.188 144 N C 1.746 177.281 175.510 0.043 0.000 1.024 144 N CA 1.303 54.322 53.050 -0.051 0.000 0.852 144 N CB -0.173 38.294 38.487 -0.033 0.000 1.003 144 N HN 0.295 nan 8.380 nan 0.000 0.424 145 V N 0.835 120.766 119.914 0.028 0.000 2.427 145 V HA -0.209 3.834 4.120 -0.128 0.000 0.248 145 V C 1.793 177.952 176.094 0.108 0.000 1.051 145 V CA 1.362 63.682 62.300 0.034 0.000 1.048 145 V CB -0.663 31.141 31.823 -0.032 0.000 0.666 145 V HN 0.297 nan 8.190 nan 0.000 0.456 146 F N 2.108 122.085 119.950 0.046 0.000 2.126 146 F HA -0.073 4.376 4.527 -0.128 0.000 0.299 146 F C 2.162 178.084 175.800 0.203 0.000 1.096 146 F CA 1.725 59.796 58.000 0.118 0.000 1.255 146 F CB -0.793 38.284 39.000 0.129 0.000 0.997 146 F HN 0.138 nan 8.300 nan 0.000 0.479 147 G N 0.906 109.906 108.800 0.333 0.000 2.421 147 G HA2 -0.244 3.639 3.960 -0.128 0.000 0.216 147 G HA3 -0.244 3.639 3.960 -0.128 0.000 0.216 147 G C 1.807 176.747 174.900 0.067 0.000 1.171 147 G CA 1.259 46.561 45.100 0.337 0.000 0.775 147 G HN 0.480 nan 8.290 nan 0.000 0.543 148 I N 0.420 121.023 120.570 0.056 0.000 2.179 148 I HA -0.150 3.943 4.170 -0.128 0.000 0.242 148 I C 2.687 178.779 176.117 -0.041 0.000 1.088 148 I CA 0.836 62.139 61.300 0.006 0.000 1.357 148 I CB -0.221 37.786 38.000 0.011 0.000 1.051 148 I HN 0.130 nan 8.210 nan 0.000 0.409 149 L N 0.094 121.277 121.223 -0.066 0.000 2.156 149 L HA -0.145 4.118 4.340 -0.128 0.000 0.208 149 L C 2.633 179.423 176.870 -0.133 0.000 1.095 149 L CA 1.754 56.542 54.840 -0.086 0.000 0.770 149 L CB -0.884 41.133 42.059 -0.071 0.000 0.914 149 L HN 0.427 nan 8.230 nan 0.000 0.439 150 T N -4.651 109.761 114.554 -0.236 0.000 3.051 150 T HA -0.000 4.273 4.350 -0.128 0.000 0.255 150 T C 1.141 175.760 174.700 -0.134 0.000 1.085 150 T CA 0.139 62.119 62.100 -0.200 0.000 1.109 150 T CB -0.068 68.586 68.868 -0.358 0.000 0.921 150 T HN 0.140 nan 8.240 nan 0.000 0.488 151 S N 2.263 117.878 115.700 -0.142 0.000 2.546 151 S HA 0.133 4.526 4.470 -0.128 0.000 0.290 151 S C 1.734 176.265 174.600 -0.115 0.000 1.290 151 S CA 0.095 58.205 58.200 -0.150 0.000 1.069 151 S CB 0.505 63.645 63.200 -0.100 0.000 0.846 151 S HN 0.592 nan 8.310 nan 0.000 0.495 152 S N 3.415 119.036 115.700 -0.131 0.000 2.419 152 S HA -0.123 4.270 4.470 -0.128 0.000 0.235 152 S C 1.439 176.005 174.600 -0.056 0.000 1.019 152 S CA 1.218 59.368 58.200 -0.083 0.000 0.982 152 S CB -0.643 62.506 63.200 -0.085 0.000 0.789 152 S HN 1.045 nan 8.310 nan 0.000 0.490 153 S N 0.782 116.447 115.700 -0.059 0.000 2.593 153 S HA 0.295 4.688 4.470 -0.128 0.000 0.236 153 S C 0.239 174.820 174.600 -0.032 0.000 0.991 153 S CA -0.408 57.769 58.200 -0.038 0.000 0.963 153 S CB -0.462 62.717 63.200 -0.035 0.000 0.865 153 S HN 0.406 nan 8.310 nan 0.000 0.488 154 N N 2.550 121.226 118.700 -0.040 0.000 2.721 154 N HA -0.204 4.459 4.740 -0.128 0.000 0.249 154 N C -0.419 175.079 175.510 -0.020 0.000 1.072 154 N CA 0.682 53.714 53.050 -0.031 0.000 0.710 154 N CB -2.101 36.372 38.487 -0.023 0.000 0.993 154 N HN 0.855 nan 8.380 nan 0.000 0.547 155 N N 0.481 119.167 118.700 -0.023 0.000 2.365 155 N HA -0.038 4.625 4.740 -0.128 0.000 0.265 155 N C 1.422 176.937 175.510 0.007 0.000 1.288 155 N CA 0.923 53.966 53.050 -0.011 0.000 0.869 155 N CB 0.530 39.006 38.487 -0.020 0.000 1.071 155 N HN 0.300 nan 8.380 nan 0.000 0.480 156 T N 0.151 114.711 114.554 0.009 0.000 3.100 156 T HA -0.052 4.221 4.350 -0.128 0.000 0.253 156 T C 0.693 175.409 174.700 0.028 0.000 1.118 156 T CA 0.012 62.122 62.100 0.017 0.000 1.058 156 T CB -0.316 68.557 68.868 0.008 0.000 0.953 156 T HN 0.577 nan 8.240 nan 0.000 0.515 157 N N 2.112 120.828 118.700 0.027 0.000 2.739 157 N HA 0.046 4.709 4.740 -0.128 0.000 0.266 157 N C -0.829 174.718 175.510 0.061 0.000 1.168 157 N CA -0.348 52.721 53.050 0.032 0.000 1.055 157 N CB 0.050 38.547 38.487 0.016 0.000 1.393 157 N HN 0.277 nan 8.380 nan 0.000 0.514 158 Q N 1.811 121.662 119.800 0.085 0.000 2.321 158 Q HA 0.222 4.485 4.340 -0.128 0.000 0.270 158 Q C -1.515 174.557 176.000 0.119 0.000 1.032 158 Q CA -0.503 55.395 55.803 0.158 0.000 0.784 158 Q CB 2.190 31.052 28.738 0.206 0.000 1.264 158 Q HN 0.480 nan 8.270 nan 0.000 0.448 159 D N 1.290 121.781 120.400 0.152 0.000 2.364 159 D HA 0.360 4.923 4.640 -0.128 0.000 0.251 159 D C 0.438 176.808 176.300 0.117 0.000 1.282 159 D CA -0.257 53.798 54.000 0.091 0.000 0.927 159 D CB 1.108 41.946 40.800 0.063 0.000 1.267 159 D HN 0.526 nan 8.370 nan 0.000 0.531 160 A N 3.289 126.132 122.820 0.038 0.000 1.908 160 A HA -0.141 4.103 4.320 -0.128 0.000 0.218 160 A C 2.155 179.754 177.584 0.025 0.000 1.181 160 A CA 1.065 53.086 52.037 -0.026 0.000 0.627 160 A CB -0.378 18.476 19.000 -0.244 0.000 0.818 160 A HN 0.630 nan 8.150 nan 0.000 0.445 161 L N -1.005 120.222 121.223 0.006 0.000 2.093 161 L HA -0.180 4.084 4.340 -0.128 0.000 0.208 161 L C 3.086 179.971 176.870 0.025 0.000 1.085 161 L CA 0.993 55.837 54.840 0.007 0.000 0.755 161 L CB -0.581 41.476 42.059 -0.003 0.000 0.904 161 L HN 0.454 nan 8.230 nan 0.000 0.435 162 A N 0.103 122.945 122.820 0.036 0.000 1.898 162 A HA -0.130 4.113 4.320 -0.128 0.000 0.216 162 A C 2.548 180.156 177.584 0.040 0.000 1.181 162 A CA 1.616 53.673 52.037 0.034 0.000 0.620 162 A CB -0.615 18.405 19.000 0.033 0.000 0.819 162 A HN 0.386 nan 8.150 nan 0.000 0.442 163 A N -0.380 122.489 122.820 0.082 0.000 1.902 163 A HA -0.030 4.213 4.320 -0.128 0.000 0.217 163 A C 2.141 179.768 177.584 0.072 0.000 1.181 163 A CA 1.741 53.836 52.037 0.097 0.000 0.623 163 A CB -0.645 18.498 19.000 0.239 0.000 0.818 163 A HN 0.728 nan 8.150 nan 0.000 0.443 164 L N 0.075 121.342 121.223 0.074 0.000 2.017 164 L HA -0.141 4.123 4.340 -0.128 0.000 0.208 164 L C 2.302 179.184 176.870 0.019 0.000 1.073 164 L CA 2.785 57.651 54.840 0.043 0.000 0.745 164 L CB -0.624 41.446 42.059 0.019 0.000 0.894 164 L HN 0.460 nan 8.230 nan 0.000 0.432 165 K N -1.384 119.025 120.400 0.015 0.000 2.063 165 K HA -0.177 4.066 4.320 -0.128 0.000 0.208 165 K C 1.877 178.481 176.600 0.007 0.000 1.048 165 K CA 1.952 58.245 56.287 0.010 0.000 0.928 165 K CB -0.268 32.240 32.500 0.014 0.000 0.713 165 K HN 0.422 nan 8.250 nan 0.000 0.442 166 T N 1.489 116.039 114.554 -0.006 0.000 2.759 166 T HA -0.117 4.156 4.350 -0.128 0.000 0.269 166 T C 1.496 176.162 174.700 -0.058 0.000 1.042 166 T CA 1.341 63.413 62.100 -0.046 0.000 1.140 166 T CB -0.052 68.764 68.868 -0.087 0.000 0.864 166 T HN 0.204 nan 8.240 nan 0.000 0.455 167 L N 1.476 122.681 121.223 -0.030 0.000 2.591 167 L HA 0.132 4.395 4.340 -0.128 0.000 0.228 167 L C 1.373 178.247 176.870 0.006 0.000 1.133 167 L CA -0.076 54.751 54.840 -0.022 0.000 0.880 167 L CB -0.747 41.309 42.059 -0.004 0.000 1.033 167 L HN 0.311 nan 8.230 nan 0.000 0.450 168 T N -3.803 110.758 114.554 0.012 0.000 2.898 168 T HA 0.047 4.320 4.350 -0.128 0.000 0.301 168 T C 1.520 176.241 174.700 0.035 0.000 1.049 168 T CA 0.055 62.169 62.100 0.024 0.000 1.095 168 T CB 1.209 70.088 68.868 0.019 0.000 0.976 168 T HN 0.290 nan 8.240 nan 0.000 0.539 169 T N -0.275 114.304 114.554 0.042 0.000 2.788 169 T HA -0.069 4.204 4.350 -0.128 0.000 0.268 169 T C 2.306 177.041 174.700 0.058 0.000 1.044 169 T CA 0.860 62.992 62.100 0.053 0.000 1.139 169 T CB -0.903 67.997 68.868 0.052 0.000 0.867 169 T HN 0.825 nan 8.240 nan 0.000 0.454 170 A N 1.312 124.162 122.820 0.049 0.000 1.898 170 A HA -0.076 4.167 4.320 -0.128 0.000 0.216 170 A C 2.433 180.056 177.584 0.065 0.000 1.181 170 A CA 1.855 53.922 52.037 0.051 0.000 0.620 170 A CB -0.926 18.097 19.000 0.039 0.000 0.819 170 A HN 0.515 nan 8.150 nan 0.000 0.442 171 Q N -0.280 119.557 119.800 0.062 0.000 2.123 171 Q HA 0.091 4.354 4.340 -0.128 0.000 0.199 171 Q C 1.986 178.057 176.000 0.118 0.000 0.966 171 Q CA 1.775 57.626 55.803 0.080 0.000 0.845 171 Q CB -0.582 28.189 28.738 0.056 0.000 0.907 171 Q HN 0.542 nan 8.270 nan 0.000 0.439 172 A N 0.087 122.968 122.820 0.101 0.000 1.972 172 A HA -0.012 4.231 4.320 -0.128 0.000 0.219 172 A C 2.220 179.924 177.584 0.199 0.000 1.169 172 A CA 1.612 53.735 52.037 0.144 0.000 0.635 172 A CB -0.933 18.124 19.000 0.095 0.000 0.810 172 A HN 0.475 nan 8.150 nan 0.000 0.446 173 A N -1.034 121.871 122.820 0.142 0.000 1.930 173 A HA -0.057 4.186 4.320 -0.128 0.000 0.217 173 A C 2.288 179.951 177.584 0.131 0.000 1.175 173 A CA 2.182 54.294 52.037 0.126 0.000 0.627 173 A CB -1.110 17.943 19.000 0.088 0.000 0.815 173 A HN 0.405 nan 8.150 nan 0.000 0.443 174 T N -1.656 112.980 114.554 0.137 0.000 2.777 174 T HA -0.136 4.138 4.350 -0.128 0.000 0.266 174 T C 1.784 176.594 174.700 0.184 0.000 1.040 174 T CA 1.559 63.736 62.100 0.129 0.000 1.141 174 T CB -0.411 68.528 68.868 0.118 0.000 0.868 174 T HN 0.543 nan 8.240 nan 0.000 0.444 175 Y N 2.496 122.874 120.300 0.129 0.000 2.165 175 Y HA -0.178 4.293 4.550 -0.130 0.000 0.286 175 Y C 1.999 178.036 175.900 0.229 0.000 1.155 175 Y CA 1.409 59.637 58.100 0.213 0.000 1.164 175 Y CB -0.692 37.875 38.460 0.178 0.000 0.978 175 Y HN 0.306 nan 8.280 nan 0.000 0.513 176 N N -0.656 118.173 118.700 0.215 0.000 2.244 176 N HA -0.189 4.474 4.740 -0.128 0.000 0.183 176 N C 1.673 177.199 175.510 0.025 0.000 1.016 176 N CA 1.097 54.218 53.050 0.118 0.000 0.866 176 N CB -0.158 38.427 38.487 0.163 0.000 0.980 176 N HN 0.528 nan 8.380 nan 0.000 0.430 177 Q N 0.392 120.203 119.800 0.019 0.000 2.123 177 Q HA 0.003 4.266 4.340 -0.128 0.000 0.199 177 Q C 1.301 177.232 176.000 -0.116 0.000 0.966 177 Q CA 0.880 56.667 55.803 -0.028 0.000 0.845 177 Q CB 0.143 28.877 28.738 -0.006 0.000 0.907 177 Q HN 0.360 nan 8.270 nan 0.000 0.439 178 N N -0.600 117.995 118.700 -0.174 0.000 2.300 178 N HA -0.073 4.591 4.740 -0.128 0.000 0.179 178 N C -0.298 174.712 175.510 -0.834 0.000 1.016 178 N CA 0.997 53.786 53.050 -0.435 0.000 0.876 178 N CB 0.303 38.565 38.487 -0.375 0.000 0.979 178 N HN 0.225 nan 8.380 nan 0.000 0.432 179 Y N 0.813 120.953 120.300 -0.268 0.000 2.658 179 Y HA 0.366 4.838 4.550 -0.131 0.000 0.362 179 Y C -2.172 173.630 175.900 -0.163 0.000 1.017 179 Y CA -2.257 55.673 58.100 -0.283 0.000 1.134 179 Y CB 0.932 39.076 38.460 -0.526 0.000 1.144 179 Y HN -0.034 nan 8.280 nan 0.000 0.655 180 P HA 0.202 nan 4.420 nan 0.000 0.272 180 P C -0.148 177.188 177.300 0.060 0.000 1.240 180 P CA -0.073 63.036 63.100 0.015 0.000 0.791 180 P CB 2.038 33.728 31.700 -0.018 0.000 0.978 181 S N -1.012 114.736 115.700 0.080 0.000 2.537 181 S HA 0.522 4.915 4.470 -0.128 0.000 0.270 181 S C 0.765 175.389 174.600 0.040 0.000 1.142 181 S CA -0.139 58.121 58.200 0.100 0.000 0.870 181 S CB 1.060 64.400 63.200 0.234 0.000 1.112 181 S HN 0.426 nan 8.310 nan 0.000 0.466 182 A N 2.801 125.619 122.820 -0.003 0.000 2.121 182 A HA 0.203 4.446 4.320 -0.128 0.000 0.218 182 A C 1.829 179.358 177.584 -0.092 0.000 1.154 182 A CA 1.583 53.593 52.037 -0.044 0.000 0.679 182 A CB -1.034 17.930 19.000 -0.059 0.000 0.795 182 A HN 1.191 nan 8.150 nan 0.000 0.458 183 G N -0.957 107.752 108.800 -0.152 0.000 2.848 183 G HA2 0.305 4.188 3.960 -0.128 0.000 0.208 183 G HA3 0.305 4.188 3.960 -0.128 0.000 0.208 183 G C 0.431 175.215 174.900 -0.193 0.000 1.152 183 G CA -0.035 44.853 45.100 -0.354 0.000 0.789 183 G HN 0.396 nan 8.290 nan 0.000 0.531 184 L N 0.863 122.071 121.223 -0.025 0.000 2.295 184 L HA 0.576 4.840 4.340 -0.128 0.000 0.285 184 L C 1.084 177.963 176.870 0.015 0.000 1.035 184 L CA -0.955 53.904 54.840 0.033 0.000 0.806 184 L CB 1.808 43.923 42.059 0.093 0.000 1.214 184 L HN 0.096 nan 8.230 nan 0.000 0.426 185 G N 1.344 110.156 108.800 0.020 0.000 2.535 185 G HA2 0.538 4.421 3.960 -0.128 0.000 0.282 185 G HA3 0.538 4.421 3.960 -0.128 0.000 0.282 185 G C -0.289 174.629 174.900 0.031 0.000 1.350 185 G CA -0.369 44.742 45.100 0.019 0.000 1.039 185 G HN 0.749 nan 8.290 nan 0.000 0.509 186 A N 0.108 122.944 122.820 0.027 0.000 2.477 186 A HA 0.548 4.791 4.320 -0.128 0.000 0.246 186 A C -2.066 175.542 177.584 0.041 0.000 1.078 186 A CA -0.786 51.269 52.037 0.030 0.000 0.770 186 A CB -0.142 18.872 19.000 0.022 0.000 1.011 186 A HN 0.409 nan 8.150 nan 0.000 0.494 187 P HA 0.245 nan 4.420 nan 0.000 0.265 187 P C 1.048 178.375 177.300 0.045 0.000 1.193 187 P CA 1.842 64.974 63.100 0.053 0.000 0.765 187 P CB 0.619 32.350 31.700 0.052 0.000 0.823 188 G N 2.330 111.160 108.800 0.050 0.000 2.184 188 G HA2 -0.303 3.581 3.960 -0.128 0.000 0.264 188 G HA3 -0.303 3.581 3.960 -0.128 0.000 0.264 188 G C 0.943 175.866 174.900 0.038 0.000 0.975 188 G CA 0.615 45.741 45.100 0.043 0.000 0.642 188 G HN 0.634 nan 8.290 nan 0.000 0.536 189 S N -1.702 114.022 115.700 0.039 0.000 2.535 189 S HA 0.262 4.655 4.470 -0.128 0.000 0.214 189 S C 1.511 176.133 174.600 0.037 0.000 0.980 189 S CA 1.143 59.362 58.200 0.033 0.000 0.907 189 S CB 0.145 63.362 63.200 0.029 0.000 0.790 189 S HN 1.958 nan 8.310 nan 0.000 0.510 190 c N 2.246 120.874 118.600 0.046 0.000 4.235 190 c HA -0.123 4.370 4.570 -0.128 0.000 0.301 190 c C -0.136 173.982 174.090 0.047 0.000 1.409 190 c CA 0.471 56.831 56.329 0.052 0.000 2.024 190 c CB -2.571 39.967 42.510 0.047 0.000 1.286 190 c HN 0.733 nan 8.230 nan 0.000 0.746 191 Q N 0.150 119.977 119.800 0.045 0.000 2.413 191 Q HA 0.575 4.838 4.340 -0.128 0.000 0.276 191 Q C 0.221 176.243 176.000 0.036 0.000 1.099 191 Q CA -0.121 55.704 55.803 0.036 0.000 0.814 191 Q CB 1.926 30.678 28.738 0.024 0.000 1.379 191 Q HN 0.591 nan 8.270 nan 0.000 0.436 192 T N -0.547 114.023 114.554 0.027 0.000 2.852 192 T HA 0.654 4.927 4.350 -0.128 0.000 0.281 192 T C 0.367 175.058 174.700 -0.015 0.000 0.993 192 T CA 0.352 62.459 62.100 0.012 0.000 0.933 192 T CB 0.888 69.762 68.868 0.011 0.000 1.187 192 T HN 0.648 nan 8.240 nan 0.000 0.559 193 G N -0.097 108.671 108.800 -0.054 0.000 3.134 193 G HA2 0.655 4.539 3.960 -0.128 0.000 0.158 193 G HA3 0.655 4.539 3.960 -0.128 0.000 0.158 193 G C -0.316 174.532 174.900 -0.087 0.000 1.334 193 G CA -0.058 45.003 45.100 -0.065 0.000 1.001 193 G HN 0.974 nan 8.290 nan 0.000 0.600 194 A N 0.276 123.030 122.820 -0.109 0.000 2.286 194 A HA 0.641 4.884 4.320 -0.128 0.000 0.286 194 A C -1.190 176.294 177.584 -0.165 0.000 1.097 194 A CA -1.041 50.930 52.037 -0.110 0.000 0.821 194 A CB 0.974 19.919 19.000 -0.091 0.000 1.076 194 A HN 0.358 nan 8.150 nan 0.000 0.490 195 P HA 0.028 nan 4.420 nan 0.000 0.241 195 P C 0.329 177.492 177.300 -0.229 0.000 1.191 195 P CA 1.266 64.244 63.100 -0.203 0.000 0.771 195 P CB 0.012 31.625 31.700 -0.145 0.000 0.929 196 T N -3.627 110.831 114.554 -0.160 0.000 2.864 196 T HA 0.568 4.842 4.350 -0.128 0.000 0.299 196 T C -1.500 173.142 174.700 -0.097 0.000 1.166 196 T CA -0.827 61.202 62.100 -0.118 0.000 1.007 196 T CB 2.790 71.612 68.868 -0.076 0.000 1.219 196 T HN -0.076 nan 8.240 nan 0.000 0.506 197 E N -0.017 120.140 120.200 -0.072 0.000 2.292 197 E HA 0.568 4.841 4.350 -0.128 0.000 0.272 197 E C -1.539 174.972 176.600 -0.149 0.000 0.881 197 E CA -0.718 55.627 56.400 -0.091 0.000 0.754 197 E CB 2.108 31.772 29.700 -0.061 0.000 1.201 197 E HN 0.727 nan 8.360 nan 0.000 0.425 198 T N 2.783 117.256 114.554 -0.134 0.000 2.840 198 T HA 0.334 4.607 4.350 -0.128 0.000 0.287 198 T C -1.461 173.156 174.700 -0.137 0.000 0.991 198 T CA -0.508 61.504 62.100 -0.145 0.000 0.964 198 T CB 1.423 70.237 68.868 -0.089 0.000 0.954 198 T HN 0.245 nan 8.240 nan 0.000 0.438 199 V N 4.575 124.390 119.914 -0.165 0.000 2.349 199 V HA 0.672 4.715 4.120 -0.128 0.000 0.284 199 V C 0.784 176.823 176.094 -0.092 0.000 1.014 199 V CA 0.954 63.182 62.300 -0.120 0.000 0.826 199 V CB 0.199 31.946 31.823 -0.127 0.000 1.009 199 V HN 1.197 nan 8.190 nan 0.000 0.431 200 G N 6.069 114.829 108.800 -0.066 0.000 2.596 200 G HA2 -0.284 3.599 3.960 -0.128 0.000 0.304 200 G HA3 -0.284 3.599 3.960 -0.128 0.000 0.304 200 G C 1.021 175.893 174.900 -0.048 0.000 1.189 200 G CA 0.419 45.489 45.100 -0.049 0.000 0.986 200 G HN 1.831 nan 8.290 nan 0.000 0.548 201 G N 0.710 109.486 108.800 -0.041 0.000 3.042 201 G HA2 0.323 4.207 3.960 -0.128 0.000 0.212 201 G HA3 0.323 4.207 3.960 -0.128 0.000 0.212 201 G C 0.441 175.318 174.900 -0.038 0.000 1.166 201 G CA 0.619 45.700 45.100 -0.031 0.000 0.767 201 G HN 0.648 nan 8.290 nan 0.000 0.546 202 N N 1.087 119.746 118.700 -0.068 0.000 2.419 202 N HA 0.316 4.980 4.740 -0.128 0.000 0.277 202 N C -1.000 174.413 175.510 -0.162 0.000 1.006 202 N CA 0.152 53.147 53.050 -0.092 0.000 0.923 202 N CB 1.794 40.212 38.487 -0.115 0.000 1.140 202 N HN -0.182 nan 8.380 nan 0.000 0.488 203 T N 1.461 115.963 114.554 -0.086 0.000 2.824 203 T HA 0.335 4.609 4.350 -0.128 0.000 0.282 203 T C -0.616 174.121 174.700 0.062 0.000 0.993 203 T CA -0.481 61.572 62.100 -0.078 0.000 0.967 203 T CB 0.958 69.815 68.868 -0.018 0.000 0.960 203 T HN 0.386 nan 8.240 nan 0.000 0.441 204 H N 1.684 120.746 119.070 -0.014 0.000 2.469 204 H HA 0.480 4.941 4.556 -0.158 0.000 0.342 204 H C -0.403 174.913 175.328 -0.020 0.000 1.115 204 H CA -1.086 54.962 56.048 0.000 0.000 1.204 204 H CB 1.498 31.267 29.762 0.013 0.000 1.492 204 H HN 0.268 nan 8.280 nan 0.000 0.499 205 L N 4.942 126.245 121.223 0.133 0.000 2.276 205 L HA 0.293 4.556 4.340 -0.128 0.000 0.286 205 L C -0.548 176.273 176.870 -0.083 0.000 1.061 205 L CA -0.391 54.441 54.840 -0.013 0.000 0.807 205 L CB 0.660 42.789 42.059 0.117 0.000 1.177 205 L HN 0.377 nan 8.230 nan 0.000 0.429 206 L N 4.376 125.407 121.223 -0.320 0.000 2.322 206 L HA 0.559 4.822 4.340 -0.128 0.000 0.281 206 L C -1.003 175.624 176.870 -0.405 0.000 1.014 206 L CA -0.621 54.062 54.840 -0.262 0.000 0.815 206 L CB 1.242 43.028 42.059 -0.454 0.000 1.247 206 L HN 0.425 nan 8.230 nan 0.000 0.421 207 Y N 0.468 120.875 120.300 0.179 0.000 2.615 207 Y HA 0.684 5.153 4.550 -0.135 0.000 0.341 207 Y C 0.018 176.083 175.900 0.274 0.000 1.089 207 Y CA -0.789 57.445 58.100 0.223 0.000 1.049 207 Y CB 2.535 41.176 38.460 0.302 0.000 1.296 207 Y HN 0.600 nan 8.280 nan 0.000 0.470 208 S N -0.041 115.928 115.700 0.448 0.000 2.567 208 S HA 0.771 5.165 4.470 -0.128 0.000 0.270 208 S C -2.022 172.864 174.600 0.477 0.000 1.152 208 S CA -0.936 57.464 58.200 0.333 0.000 0.835 208 S CB 1.433 64.860 63.200 0.377 0.000 1.115 208 S HN 0.937 nan 8.310 nan 0.000 0.459 209 W N 0.202 121.663 121.300 0.269 0.000 3.137 209 W HA 0.928 5.512 4.660 -0.126 0.000 0.324 209 W C -1.105 175.600 176.519 0.311 0.000 1.253 209 W CA -0.764 56.752 57.345 0.284 0.000 1.183 209 W CB 0.936 30.630 29.460 0.391 0.000 1.424 209 W HN 1.108 nan 8.180 nan 0.000 0.566 210 A N 0.946 124.126 122.820 0.601 0.000 2.498 210 A HA 0.902 5.145 4.320 -0.128 0.000 0.298 210 A C -0.577 177.304 177.584 0.494 0.000 1.075 210 A CA -0.539 51.770 52.037 0.454 0.000 0.714 210 A CB 1.346 20.521 19.000 0.292 0.000 1.299 210 A HN 1.533 nan 8.150 nan 0.000 0.407 211 G N -0.041 109.038 108.800 0.466 0.000 2.343 211 G HA2 0.503 4.386 3.960 -0.128 0.000 0.319 211 G HA3 0.503 4.386 3.960 -0.128 0.000 0.319 211 G C 0.094 175.162 174.900 0.280 0.000 1.126 211 G CA 0.252 45.620 45.100 0.447 0.000 0.889 211 G HN 1.282 nan 8.290 nan 0.000 0.457 212 T N -0.538 114.131 114.554 0.192 0.000 3.483 212 T HA 0.477 4.750 4.350 -0.128 0.000 0.258 212 T C 1.525 176.296 174.700 0.118 0.000 1.013 212 T CA 0.433 62.613 62.100 0.134 0.000 1.078 212 T CB 0.992 69.910 68.868 0.083 0.000 1.111 212 T HN 0.589 nan 8.240 nan 0.000 0.538 213 A N 1.697 124.612 122.820 0.160 0.000 1.933 213 A HA 0.189 4.432 4.320 -0.128 0.000 0.218 213 A C 1.107 178.769 177.584 0.130 0.000 1.175 213 A CA 0.671 52.794 52.037 0.143 0.000 0.628 213 A CB -0.390 18.719 19.000 0.182 0.000 0.814 213 A HN 0.620 nan 8.150 nan 0.000 0.444 214 I N 1.490 122.144 120.570 0.140 0.000 2.308 214 I HA 0.227 4.320 4.170 -0.128 0.000 0.293 214 I C -0.392 175.788 176.117 0.106 0.000 1.078 214 I CA -0.078 61.310 61.300 0.147 0.000 1.292 214 I CB 0.025 38.099 38.000 0.123 0.000 1.423 214 I HN 0.292 nan 8.210 nan 0.000 0.493 215 Q N 8.173 128.037 119.800 0.107 0.000 2.316 215 Q HA 0.456 4.719 4.340 -0.128 0.000 0.264 215 Q C -2.393 173.651 176.000 0.074 0.000 0.987 215 Q CA -1.882 53.967 55.803 0.076 0.000 0.852 215 Q CB 2.472 31.247 28.738 0.061 0.000 1.287 215 Q HN 0.343 nan 8.270 nan 0.000 0.448 216 P HA 0.067 nan 4.420 nan 0.000 0.276 216 P C 0.156 177.482 177.300 0.044 0.000 1.243 216 P CA 0.086 63.211 63.100 0.042 0.000 0.768 216 P CB 0.768 32.484 31.700 0.027 0.000 0.856 217 T N 0.973 115.557 114.554 0.050 0.000 2.986 217 T HA 0.367 4.640 4.350 -0.128 0.000 0.264 217 T C 0.503 175.225 174.700 0.037 0.000 0.964 217 T CA -0.105 62.021 62.100 0.043 0.000 0.895 217 T CB 0.185 69.083 68.868 0.050 0.000 1.163 217 T HN 0.412 nan 8.240 nan 0.000 0.517 218 I N 0.476 121.069 120.570 0.039 0.000 2.787 218 I HA 0.621 4.714 4.170 -0.128 0.000 0.294 218 I C -2.033 174.104 176.117 0.033 0.000 1.365 218 I CA -0.713 60.608 61.300 0.035 0.000 1.029 218 I CB 2.245 40.269 38.000 0.039 0.000 1.313 218 I HN 0.051 nan 8.210 nan 0.000 0.431 219 S N 5.791 121.509 115.700 0.031 0.000 2.659 219 S HA 0.775 5.169 4.470 -0.128 0.000 0.312 219 S C -1.548 173.079 174.600 0.045 0.000 1.114 219 S CA -0.395 57.823 58.200 0.030 0.000 1.063 219 S CB 1.339 64.550 63.200 0.018 0.000 0.996 219 S HN 0.400 nan 8.310 nan 0.000 0.478 220 V N 5.832 125.786 119.914 0.066 0.000 2.569 220 V HA 0.550 4.593 4.120 -0.128 0.000 0.301 220 V C -0.339 175.869 176.094 0.190 0.000 1.044 220 V CA -0.610 61.754 62.300 0.106 0.000 0.874 220 V CB 1.158 33.035 31.823 0.090 0.000 1.002 220 V HN 1.037 nan 8.190 nan 0.000 0.424 221 F N 5.077 125.027 119.950 0.000 0.000 3.067 221 F HA -0.222 4.229 4.527 -0.128 0.000 0.279 221 F C 1.321 177.120 175.800 -0.003 0.000 0.945 221 F CA 1.621 59.621 58.000 -0.001 0.000 0.948 221 F CB -0.779 38.220 39.000 -0.001 0.000 0.898 221 F HN 1.186 nan 8.300 nan 0.000 0.746 222 G N -0.570 108.164 108.800 -0.110 0.000 2.184 222 G HA2 -0.215 3.668 3.960 -0.128 0.000 0.264 222 G HA3 -0.215 3.668 3.960 -0.128 0.000 0.264 222 G C 0.027 174.889 174.900 -0.063 0.000 0.975 222 G CA 0.125 45.139 45.100 -0.143 0.000 0.642 222 G HN 1.118 nan 8.290 nan 0.000 0.536 223 V N 1.265 121.181 119.914 0.004 0.000 2.435 223 V HA 0.654 4.697 4.120 -0.128 0.000 0.290 223 V C 0.434 176.537 176.094 0.015 0.000 1.030 223 V CA -0.109 62.200 62.300 0.015 0.000 0.881 223 V CB 1.820 33.677 31.823 0.055 0.000 0.983 223 V HN 0.248 nan 8.190 nan 0.000 0.445 224 T N 3.787 118.339 114.554 -0.004 0.000 2.767 224 T HA 0.584 4.857 4.350 -0.128 0.000 0.284 224 T C 0.389 175.087 174.700 -0.002 0.000 0.973 224 T CA -0.267 61.833 62.100 -0.000 0.000 0.996 224 T CB 1.395 70.257 68.868 -0.009 0.000 0.927 224 T HN 0.929 nan 8.240 nan 0.000 0.456 225 G N 1.280 110.093 108.800 0.022 0.000 2.412 225 G HA2 0.691 4.574 3.960 -0.128 0.000 0.318 225 G HA3 0.691 4.574 3.960 -0.128 0.000 0.318 225 G C -0.710 174.229 174.900 0.065 0.000 1.146 225 G CA -0.678 44.446 45.100 0.041 0.000 0.882 225 G HN 0.940 nan 8.290 nan 0.000 0.501 226 A N 0.573 123.460 122.820 0.112 0.000 2.346 226 A HA 0.942 5.186 4.320 -0.128 0.000 0.313 226 A C -0.176 177.637 177.584 0.382 0.000 1.140 226 A CA -0.631 51.517 52.037 0.185 0.000 0.826 226 A CB 1.756 20.818 19.000 0.103 0.000 1.332 226 A HN 0.722 nan 8.150 nan 0.000 0.457 227 T N 0.941 115.672 114.554 0.296 0.000 2.881 227 T HA 0.393 4.667 4.350 -0.128 0.000 0.290 227 T C -1.505 173.275 174.700 0.133 0.000 1.000 227 T CA -0.297 61.899 62.100 0.160 0.000 0.978 227 T CB 1.375 70.279 68.868 0.061 0.000 0.997 227 T HN 0.617 nan 8.240 nan 0.000 0.443 228 D N 2.473 122.844 120.400 -0.049 0.000 2.422 228 D HA 0.135 4.698 4.640 -0.128 0.000 0.227 228 D C 1.531 177.821 176.300 -0.017 0.000 1.190 228 D CA -0.293 53.706 54.000 -0.001 0.000 0.905 228 D CB 0.805 41.523 40.800 -0.137 0.000 1.034 228 D HN 0.604 nan 8.370 nan 0.000 0.507 229 T N -0.396 114.179 114.554 0.035 0.000 3.113 229 T HA -0.129 4.144 4.350 -0.128 0.000 0.263 229 T C 1.700 176.422 174.700 0.036 0.000 1.143 229 T CA 0.856 62.972 62.100 0.026 0.000 1.090 229 T CB -0.200 68.687 68.868 0.033 0.000 0.922 229 T HN 0.232 nan 8.240 nan 0.000 0.521 230 S N 1.361 117.096 115.700 0.059 0.000 2.489 230 S HA 0.032 4.425 4.470 -0.128 0.000 0.228 230 S C 1.088 175.716 174.600 0.047 0.000 0.995 230 S CA 0.286 58.537 58.200 0.086 0.000 0.934 230 S CB -0.822 62.460 63.200 0.137 0.000 0.771 230 S HN 0.805 nan 8.310 nan 0.000 0.522 231 T N 0.105 114.663 114.554 0.006 0.000 2.918 231 T HA 0.659 4.933 4.350 -0.128 0.000 0.286 231 T C -0.157 174.527 174.700 -0.028 0.000 1.026 231 T CA -1.088 61.002 62.100 -0.018 0.000 1.031 231 T CB 0.860 69.694 68.868 -0.056 0.000 1.046 231 T HN 0.039 nan 8.240 nan 0.000 0.479 232 I N 2.656 123.212 120.570 -0.025 0.000 2.533 232 I HA 0.245 4.338 4.170 -0.128 0.000 0.284 232 I C -2.124 173.966 176.117 -0.046 0.000 1.109 232 I CA -2.797 58.487 61.300 -0.026 0.000 1.412 232 I CB 0.033 38.022 38.000 -0.019 0.000 1.396 232 I HN 0.508 nan 8.210 nan 0.000 0.543 233 P HA -0.022 nan 4.420 nan 0.000 0.255 233 P C 0.828 178.087 177.300 -0.068 0.000 1.151 233 P CA 0.455 63.513 63.100 -0.070 0.000 0.767 233 P CB 0.327 31.995 31.700 -0.054 0.000 0.736 234 L N 1.555 122.723 121.223 -0.092 0.000 3.832 234 L HA -0.346 3.917 4.340 -0.128 0.000 0.359 234 L C 1.818 178.653 176.870 -0.058 0.000 2.750 234 L CA 1.933 56.725 54.840 -0.079 0.000 2.342 234 L CB -2.196 39.827 42.059 -0.060 0.000 2.206 234 L HN 0.296 nan 8.230 nan 0.000 0.725 235 V N -2.619 117.268 119.914 -0.045 0.000 3.305 235 V HA 0.056 4.100 4.120 -0.128 0.000 0.269 235 V C 1.108 177.183 176.094 -0.031 0.000 1.157 235 V CA 1.213 63.493 62.300 -0.033 0.000 1.157 235 V CB -0.522 31.286 31.823 -0.026 0.000 0.772 235 V HN 0.464 nan 8.190 nan 0.000 0.498 236 D N 1.987 122.365 120.400 -0.037 0.000 2.487 236 D HA 0.075 4.638 4.640 -0.128 0.000 0.243 236 D C -1.481 174.801 176.300 -0.029 0.000 1.154 236 D CA -1.193 52.789 54.000 -0.030 0.000 0.876 236 D CB 1.849 42.629 40.800 -0.033 0.000 1.161 236 D HN 0.199 nan 8.370 nan 0.000 0.478 237 P HA -0.091 nan 4.420 nan 0.000 0.221 237 P C 0.851 178.134 177.300 -0.028 0.000 1.145 237 P CA 0.905 63.991 63.100 -0.024 0.000 0.795 237 P CB 0.210 31.898 31.700 -0.020 0.000 0.775 238 A N -0.314 122.489 122.820 -0.028 0.000 2.019 238 A HA -0.226 4.017 4.320 -0.128 0.000 0.219 238 A C 1.968 179.530 177.584 -0.036 0.000 1.164 238 A CA 1.763 53.781 52.037 -0.033 0.000 0.644 238 A CB -1.560 17.425 19.000 -0.025 0.000 0.805 238 A HN 0.255 nan 8.150 nan 0.000 0.449 239 N N -0.347 118.332 118.700 -0.036 0.000 2.309 239 N HA 0.040 4.703 4.740 -0.128 0.000 0.182 239 N C 1.702 177.194 175.510 -0.031 0.000 1.018 239 N CA 0.834 53.863 53.050 -0.035 0.000 0.876 239 N CB -0.109 38.351 38.487 -0.045 0.000 0.972 239 N HN 0.526 nan 8.380 nan 0.000 0.434 240 A N 0.375 123.177 122.820 -0.031 0.000 1.924 240 A HA 0.164 4.407 4.320 -0.128 0.000 0.211 240 A C 1.860 179.424 177.584 -0.033 0.000 1.198 240 A CA 0.367 52.387 52.037 -0.029 0.000 0.657 240 A CB -0.141 18.843 19.000 -0.025 0.000 0.852 240 A HN 0.103 nan 8.150 nan 0.000 0.454 241 L N -0.517 120.683 121.223 -0.039 0.000 2.446 241 L HA 0.114 4.377 4.340 -0.128 0.000 0.219 241 L C 0.070 176.902 176.870 -0.063 0.000 1.116 241 L CA 0.390 55.202 54.840 -0.047 0.000 0.844 241 L CB 0.098 42.130 42.059 -0.046 0.000 0.970 241 L HN 0.258 nan 8.230 nan 0.000 0.457 242 D N 0.234 120.597 120.400 -0.062 0.000 2.473 242 D HA 0.180 4.743 4.640 -0.128 0.000 0.253 242 D C -1.834 174.429 176.300 -0.061 0.000 1.233 242 D CA -2.093 51.860 54.000 -0.078 0.000 0.908 242 D CB 1.911 42.658 40.800 -0.089 0.000 1.170 242 D HN -0.197 nan 8.370 nan 0.000 0.558 243 P HA -0.132 nan 4.420 nan 0.000 0.222 243 P C 1.066 178.339 177.300 -0.044 0.000 1.147 243 P CA 0.688 63.760 63.100 -0.047 0.000 0.790 243 P CB 0.209 31.879 31.700 -0.050 0.000 0.780 244 S N -1.764 113.900 115.700 -0.059 0.000 2.522 244 S HA -0.046 4.347 4.470 -0.128 0.000 0.227 244 S C 1.740 176.326 174.600 -0.024 0.000 0.986 244 S CA 1.026 59.194 58.200 -0.052 0.000 0.929 244 S CB -1.519 61.635 63.200 -0.076 0.000 0.769 244 S HN 0.098 nan 8.310 nan 0.000 0.529 245 T N 3.310 117.852 114.554 -0.019 0.000 2.643 245 T HA 0.080 4.353 4.350 -0.128 0.000 0.264 245 T C 1.683 176.414 174.700 0.052 0.000 1.045 245 T CA 1.518 63.623 62.100 0.009 0.000 1.155 245 T CB -0.527 68.335 68.868 -0.010 0.000 0.863 245 T HN 0.315 nan 8.240 nan 0.000 0.420 246 L N 0.645 121.896 121.223 0.046 0.000 2.156 246 L HA 0.044 4.307 4.340 -0.128 0.000 0.208 246 L C 3.011 179.945 176.870 0.107 0.000 1.095 246 L CA 0.784 55.689 54.840 0.107 0.000 0.770 246 L CB -0.619 41.482 42.059 0.070 0.000 0.914 246 L HN 0.252 nan 8.230 nan 0.000 0.439 247 A N 0.255 123.093 122.820 0.030 0.000 1.902 247 A HA -0.162 4.082 4.320 -0.128 0.000 0.217 247 A C 2.203 179.752 177.584 -0.058 0.000 1.181 247 A CA 1.452 53.477 52.037 -0.019 0.000 0.623 247 A CB -0.635 18.339 19.000 -0.043 0.000 0.818 247 A HN 0.365 nan 8.150 nan 0.000 0.443 248 L N -1.974 119.232 121.223 -0.029 0.000 2.217 248 L HA -0.060 4.203 4.340 -0.128 0.000 0.211 248 L C 2.361 179.223 176.870 -0.013 0.000 1.107 248 L CA 0.898 55.704 54.840 -0.057 0.000 0.783 248 L CB -0.385 41.672 42.059 -0.003 0.000 0.919 248 L HN 0.528 nan 8.230 nan 0.000 0.442 249 F N 0.844 120.757 119.950 -0.061 0.000 2.186 249 F HA -0.028 4.422 4.527 -0.128 0.000 0.299 249 F C 2.130 177.895 175.800 -0.058 0.000 1.090 249 F CA 1.307 59.281 58.000 -0.043 0.000 1.307 249 F CB -0.625 38.360 39.000 -0.025 0.000 1.019 249 F HN -0.048 nan 8.300 nan 0.000 0.489 250 G N -0.507 108.136 108.800 -0.261 0.000 2.404 250 G HA2 -0.268 3.615 3.960 -0.128 0.000 0.215 250 G HA3 -0.268 3.615 3.960 -0.128 0.000 0.215 250 G C 1.651 176.372 174.900 -0.298 0.000 1.174 250 G CA 1.485 46.395 45.100 -0.317 0.000 0.780 250 G HN 0.472 nan 8.290 nan 0.000 0.537 251 T N -1.184 113.182 114.554 -0.313 0.000 2.867 251 T HA 0.087 4.361 4.350 -0.128 0.000 0.268 251 T C 2.442 176.939 174.700 -0.338 0.000 1.057 251 T CA 1.517 63.322 62.100 -0.491 0.000 1.136 251 T CB -0.510 67.747 68.868 -1.018 0.000 0.874 251 T HN 0.227 nan 8.240 nan 0.000 0.466 252 G N 0.980 109.613 108.800 -0.279 0.000 2.448 252 G HA2 -0.119 3.764 3.960 -0.128 0.000 0.219 252 G HA3 -0.119 3.764 3.960 -0.128 0.000 0.219 252 G C 1.628 176.406 174.900 -0.204 0.000 1.127 252 G CA 1.218 46.208 45.100 -0.182 0.000 0.766 252 G HN 0.535 nan 8.290 nan 0.000 0.552 253 T N 0.662 115.014 114.554 -0.336 0.000 2.857 253 T HA -0.058 4.215 4.350 -0.128 0.000 0.266 253 T C 2.570 177.147 174.700 -0.205 0.000 1.048 253 T CA 0.993 62.904 62.100 -0.314 0.000 1.139 253 T CB -0.119 68.470 68.868 -0.466 0.000 0.874 253 T HN 0.070 nan 8.240 nan 0.000 0.455 254 V N 1.955 121.751 119.914 -0.197 0.000 2.343 254 V HA -0.181 3.862 4.120 -0.128 0.000 0.247 254 V C 2.618 178.629 176.094 -0.138 0.000 1.051 254 V CA 1.347 63.514 62.300 -0.222 0.000 1.036 254 V CB -0.582 31.078 31.823 -0.272 0.000 0.654 254 V HN 0.442 nan 8.190 nan 0.000 0.451 255 M N 0.379 119.949 119.600 -0.051 0.000 2.073 255 M HA -0.169 4.234 4.480 -0.128 0.000 0.258 255 M C 2.474 178.755 176.300 -0.031 0.000 1.070 255 M CA 2.359 57.654 55.300 -0.007 0.000 1.103 255 M CB -1.248 31.353 32.600 0.001 0.000 1.321 255 M HN 0.508 nan 8.290 nan 0.000 0.405 256 V N -1.543 118.342 119.914 -0.048 0.000 2.594 256 V HA -0.168 3.875 4.120 -0.128 0.000 0.253 256 V C 1.690 177.760 176.094 -0.041 0.000 1.069 256 V CA 1.794 64.074 62.300 -0.033 0.000 1.082 256 V CB -1.117 30.689 31.823 -0.027 0.000 0.680 256 V HN 0.428 nan 8.190 nan 0.000 0.469 257 N N 0.700 119.359 118.700 -0.068 0.000 2.461 257 N HA 0.077 4.740 4.740 -0.128 0.000 0.188 257 N C 1.300 176.773 175.510 -0.062 0.000 1.134 257 N CA 0.495 53.504 53.050 -0.069 0.000 0.878 257 N CB 0.057 38.487 38.487 -0.095 0.000 0.972 257 N HN 0.586 nan 8.380 nan 0.000 0.456 258 R N -0.368 120.101 120.500 -0.051 0.000 2.577 258 R HA 0.151 4.414 4.340 -0.128 0.000 0.344 258 R C 0.541 176.837 176.300 -0.006 0.000 1.037 258 R CA -0.027 56.056 56.100 -0.029 0.000 1.102 258 R CB 0.628 30.911 30.300 -0.029 0.000 1.313 258 R HN 0.042 nan 8.270 nan 0.000 0.561 259 G N 1.379 110.174 108.800 -0.008 0.000 2.160 259 G HA2 -0.337 3.546 3.960 -0.128 0.000 0.251 259 G HA3 -0.337 3.546 3.960 -0.128 0.000 0.251 259 G C 0.852 175.760 174.900 0.015 0.000 1.008 259 G CA 0.758 45.860 45.100 0.003 0.000 0.724 259 G HN 0.470 nan 8.290 nan 0.000 0.514 260 S N -0.568 115.141 115.700 0.016 0.000 2.436 260 S HA 0.421 4.815 4.470 -0.128 0.000 0.228 260 S C 2.103 176.723 174.600 0.032 0.000 1.014 260 S CA 1.330 59.547 58.200 0.029 0.000 0.950 260 S CB 0.025 63.244 63.200 0.031 0.000 0.784 260 S HN 2.566 nan 8.310 nan 0.000 0.504 261 G N 1.750 110.565 108.800 0.025 0.000 2.693 261 G HA2 -0.212 3.672 3.960 -0.128 0.000 0.226 261 G HA3 -0.212 3.672 3.960 -0.128 0.000 0.226 261 G C -0.521 174.401 174.900 0.036 0.000 1.354 261 G CA -0.355 44.763 45.100 0.029 0.000 0.873 261 G HN 1.018 nan 8.290 nan 0.000 0.562 262 Q N 0.087 119.913 119.800 0.043 0.000 2.333 262 Q HA 0.373 4.636 4.340 -0.128 0.000 0.299 262 Q C 0.471 176.511 176.000 0.067 0.000 1.067 262 Q CA 0.869 56.705 55.803 0.055 0.000 0.943 262 Q CB 0.183 28.954 28.738 0.054 0.000 1.233 262 Q HN 1.201 nan 8.270 nan 0.000 0.401 263 N N -0.176 118.569 118.700 0.075 0.000 3.106 263 N HA 0.208 4.872 4.740 -0.128 0.000 0.253 263 N C -1.247 174.331 175.510 0.112 0.000 1.506 263 N CA -0.476 52.625 53.050 0.086 0.000 0.876 263 N CB 0.742 39.260 38.487 0.051 0.000 1.452 263 N HN 0.573 nan 8.380 nan 0.000 0.542 264 D N -2.479 117.998 120.400 0.129 0.000 2.402 264 D HA 0.297 4.861 4.640 -0.128 0.000 0.216 264 D C 1.070 177.435 176.300 0.109 0.000 1.128 264 D CA 0.352 54.459 54.000 0.178 0.000 0.833 264 D CB 0.037 41.013 40.800 0.293 0.000 0.971 264 D HN 1.012 nan 8.370 nan 0.000 0.503 265 G N -0.132 108.677 108.800 0.015 0.000 2.436 265 G HA2 -0.257 3.627 3.960 -0.128 0.000 0.204 265 G HA3 -0.257 3.627 3.960 -0.128 0.000 0.204 265 G C 0.805 175.578 174.900 -0.212 0.000 1.026 265 G CA 0.341 45.387 45.100 -0.091 0.000 0.658 265 G HN 0.879 nan 8.290 nan 0.000 0.499 266 V N -2.419 117.371 119.914 -0.207 0.000 3.400 266 V HA 0.669 4.713 4.120 -0.128 0.000 0.281 266 V C 0.235 176.253 176.094 -0.126 0.000 1.617 266 V CA 0.339 62.504 62.300 -0.224 0.000 1.044 266 V CB 0.892 32.490 31.823 -0.375 0.000 0.858 266 V HN 0.713 nan 8.190 nan 0.000 0.425 267 V N 2.435 122.302 119.914 -0.077 0.000 2.577 267 V HA 0.676 4.720 4.120 -0.128 0.000 0.303 267 V C 0.388 176.522 176.094 0.067 0.000 1.042 267 V CA 0.168 62.474 62.300 0.010 0.000 0.872 267 V CB 1.875 33.727 31.823 0.049 0.000 0.998 267 V HN 0.561 nan 8.190 nan 0.000 0.423 268 S N 3.854 119.596 115.700 0.071 0.000 2.603 268 S HA 0.277 4.670 4.470 -0.128 0.000 0.268 268 S C 1.138 175.801 174.600 0.106 0.000 1.317 268 S CA -0.120 58.129 58.200 0.081 0.000 1.012 268 S CB 1.219 64.461 63.200 0.070 0.000 0.926 268 S HN 0.817 nan 8.310 nan 0.000 0.539 269 K N 0.254 120.716 120.400 0.103 0.000 2.032 269 K HA -0.149 4.094 4.320 -0.128 0.000 0.209 269 K C 1.945 178.616 176.600 0.118 0.000 1.048 269 K CA 1.931 58.287 56.287 0.115 0.000 0.927 269 K CB -0.798 31.757 32.500 0.091 0.000 0.712 269 K HN 0.781 nan 8.250 nan 0.000 0.441 270 c N 0.422 119.080 118.600 0.098 0.000 2.425 270 c HA -0.053 4.441 4.570 -0.128 0.000 0.277 270 c C 3.031 177.195 174.090 0.123 0.000 1.280 270 c CA 1.168 57.556 56.329 0.098 0.000 1.744 270 c CB -0.896 41.660 42.510 0.078 0.000 1.989 270 c HN 0.640 nan 8.230 nan 0.000 0.491 271 S N 0.347 116.122 115.700 0.125 0.000 2.402 271 S HA -0.019 4.374 4.470 -0.128 0.000 0.229 271 S C 1.889 176.619 174.600 0.217 0.000 1.021 271 S CA 1.223 59.511 58.200 0.148 0.000 0.974 271 S CB -0.201 63.063 63.200 0.107 0.000 0.800 271 S HN 0.631 nan 8.310 nan 0.000 0.484 272 A N 0.740 123.687 122.820 0.212 0.000 2.208 272 A HA 0.348 4.591 4.320 -0.128 0.000 0.209 272 A C 0.663 178.453 177.584 0.344 0.000 1.161 272 A CA -0.034 52.171 52.037 0.280 0.000 0.782 272 A CB -0.340 18.794 19.000 0.223 0.000 0.816 272 A HN 0.513 nan 8.150 nan 0.000 0.477 273 L N 0.225 121.598 121.223 0.249 0.000 2.462 273 L HA 0.298 4.562 4.340 -0.128 0.000 0.272 273 L C -0.347 176.609 176.870 0.144 0.000 1.166 273 L CA 0.170 55.122 54.840 0.188 0.000 0.880 273 L CB -0.086 42.049 42.059 0.127 0.000 1.142 273 L HN 0.444 nan 8.230 nan 0.000 0.473 274 Y N 2.955 123.231 120.300 -0.041 0.000 2.424 274 Y HA 0.492 4.961 4.550 -0.136 0.000 0.323 274 Y C 0.443 176.324 175.900 -0.032 0.000 1.174 274 Y CA 0.088 58.090 58.100 -0.163 0.000 1.060 274 Y CB 1.325 39.538 38.460 -0.411 0.000 1.314 274 Y HN 0.755 nan 8.280 nan 0.000 0.439 275 G N 4.161 112.636 108.800 -0.541 0.000 2.614 275 G HA2 -0.374 3.510 3.960 -0.128 0.000 0.303 275 G HA3 -0.374 3.510 3.960 -0.128 0.000 0.303 275 G C -0.254 174.542 174.900 -0.173 0.000 1.270 275 G CA 0.466 45.287 45.100 -0.466 0.000 0.988 275 G HN 0.978 nan 8.290 nan 0.000 0.551 276 Q N 0.035 119.752 119.800 -0.138 0.000 2.323 276 Q HA 0.462 4.725 4.340 -0.128 0.000 0.257 276 Q C -0.016 176.078 176.000 0.157 0.000 1.022 276 Q CA -0.554 55.250 55.803 0.001 0.000 0.919 276 Q CB 0.617 29.346 28.738 -0.014 0.000 1.220 276 Q HN 0.512 nan 8.270 nan 0.000 0.427 277 V N 7.503 127.500 119.914 0.137 0.000 2.370 277 V HA -0.028 4.015 4.120 -0.128 0.000 0.257 277 V C 1.267 177.479 176.094 0.197 0.000 1.064 277 V CA 0.235 62.650 62.300 0.191 0.000 0.975 277 V CB 0.289 32.194 31.823 0.138 0.000 1.067 277 V HN 0.929 nan 8.190 nan 0.000 0.485 278 L N 3.133 124.528 121.223 0.286 0.000 2.093 278 L HA 0.057 4.321 4.340 -0.128 0.000 0.208 278 L C 1.091 178.001 176.870 0.067 0.000 1.085 278 L CA 1.283 56.251 54.840 0.213 0.000 0.755 278 L CB 0.012 42.236 42.059 0.276 0.000 0.904 278 L HN 0.708 nan 8.230 nan 0.000 0.435 279 S N -1.998 113.750 115.700 0.080 0.000 2.580 279 S HA 0.292 4.686 4.470 -0.128 0.000 0.281 279 S C -0.039 174.539 174.600 -0.036 0.000 1.129 279 S CA -0.127 57.983 58.200 -0.151 0.000 0.862 279 S CB 1.364 64.166 63.200 -0.664 0.000 1.090 279 S HN 0.175 nan 8.310 nan 0.000 0.451 280 T N -0.205 114.290 114.554 -0.099 0.000 3.275 280 T HA 0.327 4.600 4.350 -0.128 0.000 0.298 280 T C 0.658 175.307 174.700 -0.085 0.000 0.988 280 T CA 0.053 62.156 62.100 0.006 0.000 0.936 280 T CB 0.167 69.068 68.868 0.054 0.000 1.159 280 T HN 0.294 nan 8.240 nan 0.000 0.519 281 S N 0.404 115.938 115.700 -0.277 0.000 2.524 281 S HA 0.297 4.690 4.470 -0.128 0.000 0.215 281 S C -0.195 174.215 174.600 -0.317 0.000 0.986 281 S CA -0.543 57.496 58.200 -0.269 0.000 0.911 281 S CB -0.256 62.775 63.200 -0.282 0.000 0.805 281 S HN 0.567 nan 8.310 nan 0.000 0.501 282 Y N 3.150 123.257 120.300 -0.322 0.000 2.717 282 Y HA 0.067 4.540 4.550 -0.129 0.000 0.330 282 Y C 0.970 176.621 175.900 -0.415 0.000 1.217 282 Y CA -0.309 57.397 58.100 -0.656 0.000 1.506 282 Y CB 0.004 37.672 38.460 -1.320 0.000 1.268 282 Y HN -0.035 nan 8.280 nan 0.000 0.561 283 K N 4.279 124.567 120.400 -0.187 0.000 2.502 283 K HA 0.077 4.321 4.320 -0.128 0.000 0.244 283 K C -1.208 175.510 176.600 0.198 0.000 1.249 283 K CA -0.142 56.153 56.287 0.013 0.000 1.193 283 K CB 0.000 32.517 32.500 0.027 0.000 1.674 283 K HN 0.434 nan 8.250 nan 0.000 0.302 284 W N 1.510 122.899 121.300 0.147 0.000 2.819 284 W HA 0.187 4.769 4.660 -0.130 0.000 0.337 284 W C 0.248 176.838 176.519 0.117 0.000 1.077 284 W CA -1.819 55.595 57.345 0.114 0.000 1.226 284 W CB 0.755 30.291 29.460 0.126 0.000 1.419 284 W HN 0.330 nan 8.180 nan 0.000 0.502 285 N N -0.468 118.422 118.700 0.316 0.000 2.448 285 N HA 0.097 4.760 4.740 -0.128 0.000 0.274 285 N C 0.897 176.546 175.510 0.231 0.000 1.239 285 N CA -0.098 53.087 53.050 0.226 0.000 0.982 285 N CB 0.251 38.822 38.487 0.141 0.000 1.199 285 N HN 0.445 nan 8.380 nan 0.000 0.576 286 H N -0.838 118.290 119.070 0.095 0.000 2.387 286 H HA 0.053 4.533 4.556 -0.128 0.000 0.299 286 H C 1.300 176.656 175.328 0.048 0.000 1.099 286 H CA 1.890 58.005 56.048 0.112 0.000 1.315 286 H CB 0.001 29.801 29.762 0.063 0.000 1.380 286 H HN 0.481 nan 8.280 nan 0.000 0.513 287 L N -0.443 120.758 121.223 -0.037 0.000 2.341 287 L HA -0.053 4.211 4.340 -0.128 0.000 0.214 287 L C 1.595 178.259 176.870 -0.344 0.000 1.115 287 L CA 0.585 55.276 54.840 -0.247 0.000 0.820 287 L CB -0.190 41.752 42.059 -0.194 0.000 0.944 287 L HN 0.268 nan 8.230 nan 0.000 0.452 288 D N 0.779 121.016 120.400 -0.271 0.000 2.178 288 D HA -0.186 4.378 4.640 -0.128 0.000 0.201 288 D C 1.908 177.732 176.300 -0.792 0.000 0.980 288 D CA 1.056 54.785 54.000 -0.450 0.000 0.842 288 D CB 0.065 40.651 40.800 -0.357 0.000 0.948 288 D HN 0.379 nan 8.370 nan 0.000 0.472 289 E N 0.131 119.963 120.200 -0.613 0.000 2.160 289 E HA -0.146 4.128 4.350 -0.128 0.000 0.195 289 E C 1.593 177.837 176.600 -0.595 0.000 0.991 289 E CA 0.731 56.783 56.400 -0.580 0.000 0.810 289 E CB -0.063 29.558 29.700 -0.130 0.000 0.742 289 E HN 0.501 nan 8.360 nan 0.000 0.466 290 I N -2.525 117.625 120.570 -0.699 0.000 3.816 290 I HA 0.321 4.414 4.170 -0.128 0.000 0.334 290 I C 0.025 175.914 176.117 -0.380 0.000 1.551 290 I CA -0.549 60.370 61.300 -0.635 0.000 1.153 290 I CB 0.202 37.529 38.000 -1.122 0.000 1.197 290 I HN -0.139 nan 8.210 nan 0.000 0.439 291 N N 2.166 120.648 118.700 -0.363 0.000 2.735 291 N HA -0.192 4.472 4.740 -0.128 0.000 0.248 291 N C -0.540 174.845 175.510 -0.207 0.000 1.083 291 N CA 0.939 53.860 53.050 -0.215 0.000 0.703 291 N CB -0.453 38.021 38.487 -0.023 0.000 1.005 291 N HN 0.640 nan 8.380 nan 0.000 0.550 292 Q N -0.185 119.427 119.800 -0.314 0.000 2.359 292 Q HA 0.468 4.732 4.340 -0.128 0.000 0.275 292 Q C 0.122 175.956 176.000 -0.278 0.000 1.082 292 Q CA -0.790 54.813 55.803 -0.334 0.000 0.849 292 Q CB 1.288 29.802 28.738 -0.372 0.000 1.377 292 Q HN 0.296 nan 8.270 nan 0.000 0.452 293 L N 2.069 123.138 121.223 -0.258 0.000 2.319 293 L HA 0.218 4.481 4.340 -0.128 0.000 0.280 293 L C 0.542 177.168 176.870 -0.406 0.000 1.099 293 L CA -0.217 54.434 54.840 -0.315 0.000 0.828 293 L CB 0.106 42.021 42.059 -0.239 0.000 1.150 293 L HN 0.622 nan 8.230 nan 0.000 0.442 294 L N 4.612 125.413 121.223 -0.704 0.000 3.678 294 L HA -0.291 3.972 4.340 -0.128 0.000 0.425 294 L C 1.168 177.642 176.870 -0.659 0.000 1.240 294 L CA 0.628 54.819 54.840 -1.081 0.000 0.876 294 L CB -2.011 39.714 42.059 -0.556 0.000 1.766 294 L HN 1.125 nan 8.230 nan 0.000 0.917 295 G N -2.205 106.322 108.800 -0.454 0.000 2.184 295 G HA2 -0.279 3.604 3.960 -0.128 0.000 0.264 295 G HA3 -0.279 3.604 3.960 -0.128 0.000 0.264 295 G C 0.225 175.063 174.900 -0.104 0.000 0.975 295 G CA 0.048 45.087 45.100 -0.102 0.000 0.642 295 G HN 0.388 nan 8.290 nan 0.000 0.536 296 V N 2.036 121.859 119.914 -0.151 0.000 2.530 296 V HA 0.675 4.719 4.120 -0.128 0.000 0.282 296 V C 0.738 176.774 176.094 -0.096 0.000 1.048 296 V CA 0.483 62.721 62.300 -0.104 0.000 0.997 296 V CB 1.030 32.789 31.823 -0.107 0.000 0.987 296 V HN 0.798 nan 8.190 nan 0.000 0.477 297 R N 3.090 123.557 120.500 -0.055 0.000 2.739 297 R HA 0.719 4.982 4.340 -0.128 0.000 0.271 297 R C 0.040 176.346 176.300 0.009 0.000 1.010 297 R CA -0.721 55.362 56.100 -0.028 0.000 0.897 297 R CB 1.417 31.702 30.300 -0.025 0.000 1.236 297 R HN 0.722 nan 8.270 nan 0.000 0.466 298 G N -0.007 108.813 108.800 0.034 0.000 2.690 298 G HA2 0.273 4.156 3.960 -0.128 0.000 0.239 298 G HA3 0.273 4.156 3.960 -0.128 0.000 0.239 298 G C 0.905 175.833 174.900 0.047 0.000 1.233 298 G CA -0.147 44.974 45.100 0.034 0.000 0.847 298 G HN 0.789 nan 8.290 nan 0.000 0.588 299 A N 0.795 123.633 122.820 0.029 0.000 2.070 299 A HA -0.066 4.177 4.320 -0.128 0.000 0.220 299 A C 1.998 179.608 177.584 0.044 0.000 1.159 299 A CA 1.376 53.431 52.037 0.031 0.000 0.656 299 A CB -0.140 18.868 19.000 0.014 0.000 0.800 299 A HN 0.555 nan 8.150 nan 0.000 0.453 300 N N -0.106 118.625 118.700 0.052 0.000 2.280 300 N HA 0.208 4.872 4.740 -0.128 0.000 0.192 300 N C 0.382 175.947 175.510 0.091 0.000 1.109 300 N CA 0.707 53.789 53.050 0.055 0.000 0.855 300 N CB 0.025 38.533 38.487 0.036 0.000 0.974 300 N HN 0.416 nan 8.380 nan 0.000 0.482 301 A N 0.982 123.891 122.820 0.149 0.000 2.401 301 A HA 0.287 4.530 4.320 -0.128 0.000 0.259 301 A C 0.302 178.071 177.584 0.309 0.000 1.103 301 A CA -0.318 51.891 52.037 0.286 0.000 0.789 301 A CB 0.507 19.745 19.000 0.397 0.000 1.035 301 A HN 0.082 nan 8.150 nan 0.000 0.491 302 E N 0.744 121.164 120.200 0.367 0.000 2.409 302 E HA 0.197 4.470 4.350 -0.128 0.000 0.257 302 E C -0.295 176.598 176.600 0.487 0.000 1.150 302 E CA -0.037 56.558 56.400 0.325 0.000 0.942 302 E CB 0.491 30.283 29.700 0.152 0.000 0.979 302 E HN 0.609 nan 8.360 nan 0.000 0.447 303 D N 1.773 122.338 120.400 0.274 0.000 2.338 303 D HA 0.042 4.605 4.640 -0.128 0.000 0.255 303 D C -1.716 174.694 176.300 0.184 0.000 1.237 303 D CA -2.092 52.011 54.000 0.172 0.000 0.883 303 D CB 0.921 41.780 40.800 0.100 0.000 1.087 303 D HN 0.102 nan 8.370 nan 0.000 0.485 304 P HA -0.110 nan 4.420 nan 0.000 0.222 304 P C 1.478 178.766 177.300 -0.020 0.000 1.153 304 P CA 0.294 63.267 63.100 -0.210 0.000 0.798 304 P CB 0.466 31.740 31.700 -0.709 0.000 0.796 305 V N 1.190 121.109 119.914 0.008 0.000 2.307 305 V HA -0.199 3.844 4.120 -0.128 0.000 0.245 305 V C 2.889 179.033 176.094 0.084 0.000 1.045 305 V CA 2.246 64.579 62.300 0.056 0.000 1.024 305 V CB -1.762 30.086 31.823 0.041 0.000 0.651 305 V HN 0.099 nan 8.190 nan 0.000 0.449 306 A N -0.237 122.628 122.820 0.075 0.000 1.933 306 A HA -0.143 4.100 4.320 -0.128 0.000 0.218 306 A C 2.394 180.037 177.584 0.098 0.000 1.175 306 A CA 1.994 54.081 52.037 0.082 0.000 0.628 306 A CB -0.647 18.391 19.000 0.063 0.000 0.814 306 A HN 0.332 nan 8.150 nan 0.000 0.444 307 V N 0.131 120.092 119.914 0.078 0.000 2.307 307 V HA -0.254 3.790 4.120 -0.128 0.000 0.245 307 V C 2.409 178.531 176.094 0.047 0.000 1.045 307 V CA 2.030 64.323 62.300 -0.011 0.000 1.024 307 V CB -0.621 31.125 31.823 -0.128 0.000 0.651 307 V HN 0.577 nan 8.190 nan 0.000 0.449 308 I N -0.474 120.213 120.570 0.194 0.000 2.252 308 I HA -0.224 3.869 4.170 -0.128 0.000 0.245 308 I C 2.741 179.013 176.117 0.258 0.000 1.102 308 I CA 1.542 63.047 61.300 0.342 0.000 1.385 308 I CB -0.431 37.774 38.000 0.341 0.000 1.064 308 I HN 0.209 nan 8.210 nan 0.000 0.414 309 R N 0.602 121.221 120.500 0.200 0.000 2.073 309 R HA -0.157 4.106 4.340 -0.128 0.000 0.234 309 R C 2.230 178.676 176.300 0.244 0.000 1.134 309 R CA 2.048 58.277 56.100 0.215 0.000 0.952 309 R CB -0.311 30.125 30.300 0.227 0.000 0.850 309 R HN 0.241 nan 8.270 nan 0.000 0.433 310 T N -0.286 114.422 114.554 0.258 0.000 2.833 310 T HA -0.160 4.113 4.350 -0.128 0.000 0.269 310 T C 1.418 176.165 174.700 0.077 0.000 1.054 310 T CA 1.653 63.881 62.100 0.214 0.000 1.135 310 T CB -0.375 68.604 68.868 0.185 0.000 0.869 310 T HN 0.446 nan 8.240 nan 0.000 0.466 311 H N 1.363 120.444 119.070 0.018 0.000 2.395 311 H HA 0.235 4.714 4.556 -0.129 0.000 0.299 311 H C 2.218 177.526 175.328 -0.033 0.000 1.070 311 H CA 1.241 57.294 56.048 0.009 0.000 1.356 311 H CB -0.534 29.352 29.762 0.207 0.000 1.401 311 H HN 0.289 nan 8.280 nan 0.000 0.524 312 A N 0.357 123.136 122.820 -0.068 0.000 1.908 312 A HA -0.257 3.986 4.320 -0.128 0.000 0.218 312 A C 2.348 179.779 177.584 -0.255 0.000 1.181 312 A CA 1.952 53.897 52.037 -0.154 0.000 0.627 312 A CB -0.806 18.165 19.000 -0.049 0.000 0.818 312 A HN 0.631 nan 8.150 nan 0.000 0.445 313 N N -0.468 118.022 118.700 -0.350 0.000 2.188 313 N HA -0.184 4.479 4.740 -0.128 0.000 0.184 313 N C 1.896 177.223 175.510 -0.306 0.000 1.018 313 N CA 1.603 54.349 53.050 -0.506 0.000 0.858 313 N CB -0.287 37.559 38.487 -1.068 0.000 0.989 313 N HN 0.529 nan 8.380 nan 0.000 0.426 314 R N 0.185 120.536 120.500 -0.249 0.000 2.091 314 R HA -0.074 4.189 4.340 -0.128 0.000 0.238 314 R C 1.974 178.157 176.300 -0.194 0.000 1.136 314 R CA 1.252 57.247 56.100 -0.175 0.000 0.959 314 R CB -0.330 29.893 30.300 -0.130 0.000 0.856 314 R HN 0.294 nan 8.270 nan 0.000 0.437 315 L N 0.848 121.876 121.223 -0.325 0.000 2.046 315 L HA -0.175 4.088 4.340 -0.128 0.000 0.208 315 L C 2.798 179.611 176.870 -0.095 0.000 1.077 315 L CA 1.660 56.378 54.840 -0.204 0.000 0.747 315 L CB -0.510 41.395 42.059 -0.256 0.000 0.896 315 L HN 0.284 nan 8.230 nan 0.000 0.432 316 K N 0.808 121.128 120.400 -0.134 0.000 2.032 316 K HA -0.192 4.052 4.320 -0.128 0.000 0.209 316 K C 2.129 178.685 176.600 -0.073 0.000 1.048 316 K CA 1.440 57.663 56.287 -0.106 0.000 0.927 316 K CB -0.129 32.284 32.500 -0.144 0.000 0.712 316 K HN 0.240 nan 8.250 nan 0.000 0.441 317 L N 0.387 121.563 121.223 -0.079 0.000 2.191 317 L HA -0.112 4.152 4.340 -0.128 0.000 0.212 317 L C 2.369 179.239 176.870 -0.000 0.000 1.103 317 L CA 0.970 55.786 54.840 -0.039 0.000 0.769 317 L CB -0.391 41.645 42.059 -0.038 0.000 0.908 317 L HN 0.294 nan 8.230 nan 0.000 0.438 318 A N -0.573 122.258 122.820 0.019 0.000 2.238 318 A HA 0.268 4.511 4.320 -0.128 0.000 0.208 318 A C 1.758 179.380 177.584 0.064 0.000 1.177 318 A CA 0.824 52.902 52.037 0.069 0.000 0.804 318 A CB -0.311 18.774 19.000 0.141 0.000 0.823 318 A HN 0.526 nan 8.150 nan 0.000 0.482 319 G N -1.540 107.280 108.800 0.032 0.000 2.157 319 G HA2 -0.140 3.743 3.960 -0.128 0.000 0.239 319 G HA3 -0.140 3.743 3.960 -0.128 0.000 0.239 319 G C 0.401 175.330 174.900 0.048 0.000 0.982 319 G CA 0.610 45.727 45.100 0.028 0.000 0.650 319 G HN 1.651 nan 8.290 nan 0.000 0.527 320 V N 0.000 119.962 119.914 0.080 0.000 2.409 320 V HA 0.000 4.043 4.120 -0.128 0.000 0.244 320 V CA 0.000 62.410 62.300 0.183 0.000 1.235 320 V CB 0.000 31.992 31.823 0.281 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556