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 1qcx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGVVGAAEGF AHGVTGGGSA SPVYPTTTDE LVSYLGDNEP RVIILDQTFD DATA SEQUENCE FTGTEGTETT TGcAPWGTAS QcQVAINLHS WcDNYQASAP KVSVTYDKAG DATA SEQUENCE ILPITVNSNK SIVGQGTKGV IKGKGLRVVS GAKNVIIQNI AVTDINPKYV DATA SEQUENCE WGGDAITVDD SDLVWIDHVT TARIGRQHIV LGTSADNRVT ISYSLIDGRS DATA SEQUENCE DYSATcNGHH YWGVYLDGSN DMVTLKGNYF YNLSGRMPKV QGNTLLHAVN DATA SEQUENCE NLFHNFDGHA FEIGTGGYVL AEGNVFQDVN VVVETPISGQ LFSSPDANTN DATA SEQUENCE QQcASVFGRS cQLNAFGNSG SMSGSDTSII SKFAGKTIAA AHPPGAIAQW DATA SEQUENCE TMKNAGQGK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 G N -2.194 106.605 108.800 -0.002 0.000 2.333 2 G HA2 0.584 4.552 3.960 0.013 0.000 0.288 2 G HA3 0.584 4.552 3.960 0.013 0.000 0.288 2 G C -1.081 173.817 174.900 -0.002 0.000 1.286 2 G CA 0.113 45.206 45.100 -0.012 0.000 0.865 2 G HN 1.558 nan 8.290 nan 0.000 0.506 3 V N -0.046 119.879 119.914 0.018 0.000 2.740 3 V HA 0.397 4.524 4.120 0.013 0.000 0.303 3 V C 0.474 176.617 176.094 0.081 0.000 1.054 3 V CA -0.124 62.205 62.300 0.048 0.000 1.106 3 V CB 1.192 33.084 31.823 0.114 0.000 0.957 3 V HN 0.636 nan 8.190 nan 0.000 0.486 4 V N 4.428 124.396 119.914 0.091 0.000 2.448 4 V HA 0.873 5.001 4.120 0.013 0.000 0.295 4 V C 0.611 176.844 176.094 0.232 0.000 1.025 4 V CA 0.511 62.877 62.300 0.110 0.000 0.859 4 V CB 0.689 32.537 31.823 0.041 0.000 0.988 4 V HN 1.402 nan 8.190 nan 0.000 0.431 5 G N 3.965 112.894 108.800 0.216 0.000 2.741 5 G HA2 0.337 4.304 3.960 0.013 0.000 0.222 5 G HA3 0.337 4.304 3.960 0.013 0.000 0.222 5 G C -0.293 174.785 174.900 0.297 0.000 1.364 5 G CA 0.074 45.332 45.100 0.265 0.000 0.866 5 G HN 1.841 nan 8.290 nan 0.000 0.555 6 A N -0.945 121.959 122.820 0.139 0.000 2.498 6 A HA 1.059 5.387 4.320 0.013 0.000 0.298 6 A C 0.396 177.597 177.584 -0.638 0.000 1.075 6 A CA 0.666 52.592 52.037 -0.184 0.000 0.714 6 A CB 1.370 20.313 19.000 -0.095 0.000 1.299 6 A HN 2.653 nan 8.150 nan 0.000 0.407 7 A N 0.885 122.958 122.820 -1.245 0.000 2.477 7 A HA 0.521 4.848 4.320 0.013 0.000 0.246 7 A C 0.168 177.450 177.584 -0.503 0.000 1.078 7 A CA 0.110 51.304 52.037 -1.405 0.000 0.770 7 A CB -0.126 18.022 19.000 -1.419 0.000 1.011 7 A HN 0.782 nan 8.150 nan 0.000 0.494 8 E N 0.551 120.569 120.200 -0.304 0.000 2.227 8 E HA 0.552 4.909 4.350 0.013 0.000 0.268 8 E C 0.826 177.366 176.600 -0.100 0.000 0.990 8 E CA 0.221 56.548 56.400 -0.122 0.000 0.856 8 E CB 1.346 31.026 29.700 -0.034 0.000 1.159 8 E HN 1.332 nan 8.360 nan 0.000 0.401 9 G N 0.846 109.579 108.800 -0.112 0.000 2.562 9 G HA2 -0.357 3.611 3.960 0.013 0.000 0.250 9 G HA3 -0.357 3.611 3.960 0.013 0.000 0.250 9 G C 0.409 175.263 174.900 -0.077 0.000 1.269 9 G CA 0.143 45.147 45.100 -0.159 0.000 0.919 9 G HN 0.487 nan 8.290 nan 0.000 0.574 10 F N 0.976 120.981 119.950 0.092 0.000 2.147 10 F HA 0.046 4.581 4.527 0.013 0.000 0.301 10 F C 2.988 178.846 175.800 0.097 0.000 1.084 10 F CA 2.580 60.637 58.000 0.095 0.000 1.268 10 F CB -0.586 38.456 39.000 0.071 0.000 1.009 10 F HN 0.743 nan 8.300 nan 0.000 0.486 11 A N -0.823 122.124 122.820 0.213 0.000 2.411 11 A HA 0.101 4.428 4.320 0.013 0.000 0.251 11 A C 1.491 179.032 177.584 -0.071 0.000 1.317 11 A CA 0.285 52.365 52.037 0.071 0.000 0.904 11 A CB -1.674 17.373 19.000 0.079 0.000 0.993 11 A HN 0.668 nan 8.150 nan 0.000 0.504 12 H N -2.168 116.841 119.070 -0.103 0.000 2.431 12 H HA -0.102 4.459 4.556 0.008 0.000 0.297 12 H C 1.502 176.757 175.328 -0.121 0.000 1.115 12 H CA 1.757 57.710 56.048 -0.159 0.000 1.277 12 H CB -0.285 29.401 29.762 -0.126 0.000 1.372 12 H HN 0.251 nan 8.280 nan 0.000 0.516 13 G N 1.090 109.440 108.800 -0.750 0.000 3.181 13 G HA2 0.088 4.055 3.960 0.013 0.000 0.219 13 G HA3 0.088 4.055 3.960 0.013 0.000 0.219 13 G C 0.022 174.801 174.900 -0.201 0.000 1.182 13 G CA 0.138 44.958 45.100 -0.467 0.000 0.791 13 G HN 0.381 nan 8.290 nan 0.000 0.537 14 V N 1.703 121.532 119.914 -0.142 0.000 2.585 14 V HA 0.323 4.451 4.120 0.013 0.000 0.296 14 V C 1.505 177.610 176.094 0.017 0.000 1.035 14 V CA 1.311 63.596 62.300 -0.024 0.000 1.084 14 V CB 1.366 33.225 31.823 0.060 0.000 0.953 14 V HN 0.386 nan 8.190 nan 0.000 0.483 15 T N 2.552 117.128 114.554 0.036 0.000 2.955 15 T HA 0.407 4.765 4.350 0.013 0.000 0.251 15 T C 1.264 176.005 174.700 0.069 0.000 1.002 15 T CA 0.951 63.080 62.100 0.048 0.000 0.970 15 T CB 0.144 69.025 68.868 0.020 0.000 1.091 15 T HN 1.772 nan 8.240 nan 0.000 0.495 16 G N 1.448 110.291 108.800 0.072 0.000 2.591 16 G HA2 -0.200 3.767 3.960 0.013 0.000 0.298 16 G HA3 -0.200 3.767 3.960 0.013 0.000 0.298 16 G C 1.046 175.966 174.900 0.034 0.000 1.195 16 G CA 0.160 45.298 45.100 0.063 0.000 0.989 16 G HN 1.147 nan 8.290 nan 0.000 0.551 17 G N 0.786 109.599 108.800 0.022 0.000 2.920 17 G HA2 0.493 4.461 3.960 0.013 0.000 0.208 17 G HA3 0.493 4.461 3.960 0.013 0.000 0.208 17 G C 1.822 176.727 174.900 0.007 0.000 1.159 17 G CA 1.507 46.609 45.100 0.004 0.000 0.784 17 G HN 2.532 nan 8.290 nan 0.000 0.535 18 G N 0.414 109.226 108.800 0.020 0.000 2.583 18 G HA2 -0.285 3.682 3.960 0.013 0.000 0.292 18 G HA3 -0.285 3.682 3.960 0.013 0.000 0.292 18 G C 1.245 176.154 174.900 0.015 0.000 1.203 18 G CA 1.156 46.268 45.100 0.020 0.000 0.987 18 G HN 1.333 nan 8.290 nan 0.000 0.554 19 S N 0.569 116.276 115.700 0.011 0.000 2.622 19 S HA 0.668 5.146 4.470 0.013 0.000 0.236 19 S C 0.889 175.492 174.600 0.003 0.000 0.956 19 S CA 1.026 59.232 58.200 0.010 0.000 0.971 19 S CB 0.296 63.503 63.200 0.012 0.000 0.782 19 S HN 2.063 nan 8.310 nan 0.000 0.468 20 A N 1.583 124.400 122.820 -0.004 0.000 2.498 20 A HA 0.481 4.809 4.320 0.013 0.000 0.239 20 A C 0.624 178.197 177.584 -0.018 0.000 1.068 20 A CA -0.221 51.809 52.037 -0.012 0.000 0.766 20 A CB 0.034 19.020 19.000 -0.023 0.000 1.003 20 A HN 0.407 nan 8.150 nan 0.000 0.497 21 S N 2.533 118.226 115.700 -0.012 0.000 2.525 21 S HA 0.312 4.789 4.470 0.013 0.000 0.285 21 S C -2.210 172.374 174.600 -0.025 0.000 1.283 21 S CA -0.960 57.239 58.200 -0.003 0.000 1.072 21 S CB -0.327 62.878 63.200 0.009 0.000 0.867 21 S HN 0.527 nan 8.310 nan 0.000 0.492 22 P HA 0.067 nan 4.420 nan 0.000 0.264 22 P C -0.913 176.356 177.300 -0.052 0.000 1.193 22 P CA -0.254 62.807 63.100 -0.065 0.000 0.763 22 P CB 0.320 32.015 31.700 -0.010 0.000 0.810 23 V N 1.598 121.376 119.914 -0.227 0.000 2.581 23 V HA 0.489 4.616 4.120 0.013 0.000 0.303 23 V C -1.043 174.905 176.094 -0.243 0.000 1.041 23 V CA -0.754 61.404 62.300 -0.238 0.000 0.907 23 V CB 1.411 32.807 31.823 -0.710 0.000 0.994 23 V HN 0.299 nan 8.190 nan 0.000 0.442 24 Y N 5.068 125.343 120.300 -0.041 0.000 2.712 24 Y HA 0.518 5.074 4.550 0.011 0.000 0.328 24 Y C -2.059 173.945 175.900 0.174 0.000 0.995 24 Y CA -2.517 55.620 58.100 0.061 0.000 1.283 24 Y CB 1.219 39.715 38.460 0.060 0.000 1.092 24 Y HN 0.586 nan 8.280 nan 0.000 0.519 25 P HA 0.026 nan 4.420 nan 0.000 0.268 25 P C 0.631 178.198 177.300 0.446 0.000 1.205 25 P CA 0.165 63.504 63.100 0.398 0.000 0.771 25 P CB 1.629 33.491 31.700 0.269 0.000 0.858 26 T N -1.636 113.113 114.554 0.326 0.000 3.015 26 T HA 0.111 4.469 4.350 0.013 0.000 0.250 26 T C 0.859 175.673 174.700 0.190 0.000 1.057 26 T CA 0.521 62.752 62.100 0.220 0.000 1.066 26 T CB -0.297 68.645 68.868 0.124 0.000 0.959 26 T HN 0.614 nan 8.240 nan 0.000 0.488 27 T N -0.970 113.741 114.554 0.262 0.000 2.887 27 T HA 0.476 4.833 4.350 0.013 0.000 0.292 27 T C 1.296 176.160 174.700 0.275 0.000 1.087 27 T CA 0.048 62.260 62.100 0.186 0.000 1.009 27 T CB 1.504 70.410 68.868 0.065 0.000 1.203 27 T HN 0.067 nan 8.240 nan 0.000 0.518 28 T N -1.327 113.298 114.554 0.119 0.000 2.821 28 T HA -0.090 4.268 4.350 0.013 0.000 0.267 28 T C 1.216 175.949 174.700 0.055 0.000 1.046 28 T CA 1.410 63.493 62.100 -0.027 0.000 1.139 28 T CB -0.690 67.863 68.868 -0.524 0.000 0.871 28 T HN 0.595 nan 8.240 nan 0.000 0.454 29 D N 1.562 121.983 120.400 0.036 0.000 2.117 29 D HA -0.052 4.596 4.640 0.013 0.000 0.198 29 D C 2.290 178.576 176.300 -0.024 0.000 0.982 29 D CA 1.084 55.100 54.000 0.027 0.000 0.828 29 D CB -0.222 40.580 40.800 0.004 0.000 0.967 29 D HN 0.613 nan 8.370 nan 0.000 0.464 30 E N 0.033 120.210 120.200 -0.037 0.000 2.106 30 E HA -0.135 4.222 4.350 0.013 0.000 0.192 30 E C 2.098 178.614 176.600 -0.140 0.000 0.984 30 E CA 0.204 56.507 56.400 -0.161 0.000 0.806 30 E CB -0.044 29.617 29.700 -0.066 0.000 0.750 30 E HN 0.113 nan 8.360 nan 0.000 0.458 31 L N 0.914 122.111 121.223 -0.042 0.000 2.017 31 L HA -0.175 4.172 4.340 0.013 0.000 0.208 31 L C 2.258 179.122 176.870 -0.011 0.000 1.073 31 L CA 1.466 56.250 54.840 -0.093 0.000 0.745 31 L CB -0.454 41.389 42.059 -0.359 0.000 0.894 31 L HN -0.075 nan 8.230 nan 0.000 0.432 32 V N -0.964 118.973 119.914 0.037 0.000 2.332 32 V HA -0.304 3.823 4.120 0.013 0.000 0.248 32 V C 2.771 178.861 176.094 -0.007 0.000 1.055 32 V CA 1.893 64.217 62.300 0.039 0.000 1.038 32 V CB -0.887 30.988 31.823 0.087 0.000 0.651 32 V HN 0.655 nan 8.190 nan 0.000 0.450 33 S N -1.126 114.535 115.700 -0.064 0.000 2.353 33 S HA -0.227 4.251 4.470 0.013 0.000 0.222 33 S C 2.004 176.568 174.600 -0.060 0.000 1.035 33 S CA 1.880 60.012 58.200 -0.114 0.000 1.025 33 S CB -0.413 62.639 63.200 -0.248 0.000 0.902 33 S HN 0.583 nan 8.310 nan 0.000 0.440 34 Y N 1.678 121.968 120.300 -0.016 0.000 2.224 34 Y HA 0.027 4.586 4.550 0.015 0.000 0.289 34 Y C 2.193 178.074 175.900 -0.032 0.000 1.146 34 Y CA 0.675 58.760 58.100 -0.025 0.000 1.182 34 Y CB -0.666 37.769 38.460 -0.041 0.000 0.983 34 Y HN 0.247 nan 8.280 nan 0.000 0.524 35 L N -1.550 119.742 121.223 0.114 0.000 2.141 35 L HA -0.108 4.239 4.340 0.013 0.000 0.209 35 L C 2.418 179.306 176.870 0.031 0.000 1.094 35 L CA 1.382 56.249 54.840 0.045 0.000 0.763 35 L CB -0.751 41.312 42.059 0.006 0.000 0.908 35 L HN 0.273 nan 8.230 nan 0.000 0.437 36 G N -0.712 108.105 108.800 0.027 0.000 2.887 36 G HA2 -0.073 3.894 3.960 0.013 0.000 0.211 36 G HA3 -0.073 3.894 3.960 0.013 0.000 0.211 36 G C 0.231 175.145 174.900 0.023 0.000 1.152 36 G CA -0.011 45.099 45.100 0.016 0.000 0.769 36 G HN 0.461 nan 8.290 nan 0.000 0.541 37 D N -0.020 120.404 120.400 0.040 0.000 2.354 37 D HA 0.038 4.685 4.640 0.013 0.000 0.238 37 D C 0.548 176.870 176.300 0.037 0.000 1.250 37 D CA -0.376 53.649 54.000 0.041 0.000 0.911 37 D CB 0.343 41.180 40.800 0.060 0.000 1.163 37 D HN -0.049 nan 8.370 nan 0.000 0.456 38 N N -0.880 117.839 118.700 0.032 0.000 2.370 38 N HA 0.063 4.810 4.740 0.013 0.000 0.198 38 N C -0.567 174.959 175.510 0.027 0.000 1.156 38 N CA 0.084 53.149 53.050 0.026 0.000 0.839 38 N CB 0.116 38.615 38.487 0.019 0.000 0.989 38 N HN 0.435 nan 8.380 nan 0.000 0.468 39 E N 0.302 120.525 120.200 0.037 0.000 2.214 39 E HA 0.316 4.674 4.350 0.013 0.000 0.274 39 E C -2.515 174.100 176.600 0.025 0.000 0.977 39 E CA -2.310 54.110 56.400 0.032 0.000 0.827 39 E CB 1.209 30.935 29.700 0.043 0.000 1.130 39 E HN -0.036 nan 8.360 nan 0.000 0.394 40 P HA 0.107 nan 4.420 nan 0.000 0.271 40 P C -0.955 176.339 177.300 -0.010 0.000 1.220 40 P CA 0.128 63.231 63.100 0.005 0.000 0.768 40 P CB 0.630 32.333 31.700 0.005 0.000 0.848 41 R N 1.858 122.343 120.500 -0.024 0.000 2.740 41 R HA 0.590 4.937 4.340 0.013 0.000 0.273 41 R C -1.496 174.756 176.300 -0.080 0.000 0.998 41 R CA -1.000 55.059 56.100 -0.068 0.000 0.900 41 R CB 1.696 31.938 30.300 -0.096 0.000 1.223 41 R HN 0.121 nan 8.270 nan 0.000 0.466 42 V N 3.585 123.427 119.914 -0.119 0.000 2.325 42 V HA 0.411 4.539 4.120 0.013 0.000 0.280 42 V C -0.039 175.933 176.094 -0.203 0.000 1.016 42 V CA -0.565 61.663 62.300 -0.120 0.000 0.818 42 V CB 1.174 32.945 31.823 -0.088 0.000 1.019 42 V HN 0.522 nan 8.190 nan 0.000 0.434 43 I N 5.857 126.306 120.570 -0.202 0.000 2.304 43 I HA 0.400 4.578 4.170 0.013 0.000 0.291 43 I C -0.398 175.562 176.117 -0.262 0.000 1.018 43 I CA -0.302 60.846 61.300 -0.254 0.000 1.260 43 I CB 1.126 39.020 38.000 -0.177 0.000 1.390 43 I HN 0.305 nan 8.210 nan 0.000 0.475 44 I N 7.459 127.782 120.570 -0.411 0.000 2.336 44 I HA 0.328 4.506 4.170 0.013 0.000 0.292 44 I C -0.095 175.887 176.117 -0.226 0.000 0.991 44 I CA -0.564 60.480 61.300 -0.428 0.000 1.227 44 I CB 1.258 38.713 38.000 -0.909 0.000 1.366 44 I HN 0.401 nan 8.210 nan 0.000 0.466 45 L N 6.308 127.505 121.223 -0.044 0.000 2.264 45 L HA 0.319 4.666 4.340 0.013 0.000 0.287 45 L C 0.126 177.106 176.870 0.183 0.000 1.039 45 L CA -0.504 54.444 54.840 0.180 0.000 0.829 45 L CB 0.864 43.044 42.059 0.201 0.000 1.211 45 L HN 0.554 nan 8.230 nan 0.000 0.427 46 D N 1.957 122.493 120.400 0.226 0.000 2.501 46 D HA 0.107 4.755 4.640 0.013 0.000 0.226 46 D C 0.125 176.462 176.300 0.061 0.000 1.198 46 D CA -0.199 53.891 54.000 0.151 0.000 0.830 46 D CB 0.549 41.474 40.800 0.209 0.000 1.014 46 D HN 0.657 nan 8.370 nan 0.000 0.496 47 Q N -2.356 117.451 119.800 0.011 0.000 2.738 47 Q HA 0.400 4.748 4.340 0.013 0.000 0.301 47 Q C -1.397 174.451 176.000 -0.254 0.000 0.901 47 Q CA -0.952 54.748 55.803 -0.172 0.000 0.756 47 Q CB 0.262 28.807 28.738 -0.321 0.000 1.463 47 Q HN -0.162 nan 8.270 nan 0.000 0.432 48 T N 1.490 115.877 114.554 -0.279 0.000 2.817 48 T HA 0.477 4.835 4.350 0.013 0.000 0.293 48 T C -1.111 173.358 174.700 -0.385 0.000 0.964 48 T CA -0.043 61.947 62.100 -0.183 0.000 1.085 48 T CB -0.101 68.707 68.868 -0.100 0.000 0.921 48 T HN 0.278 nan 8.240 nan 0.000 0.502 49 F N 2.669 122.610 119.950 -0.016 0.000 2.311 49 F HA 0.273 4.807 4.527 0.012 0.000 0.371 49 F C 0.550 176.285 175.800 -0.108 0.000 1.083 49 F CA -1.158 56.781 58.000 -0.102 0.000 1.113 49 F CB 0.768 39.751 39.000 -0.029 0.000 1.349 49 F HN 0.393 nan 8.300 nan 0.000 0.470 50 D N 2.898 123.249 120.400 -0.081 0.000 2.347 50 D HA 0.177 4.825 4.640 0.013 0.000 0.235 50 D C 0.276 176.511 176.300 -0.109 0.000 1.149 50 D CA -0.119 53.870 54.000 -0.019 0.000 0.850 50 D CB 0.505 41.288 40.800 -0.027 0.000 1.061 50 D HN 0.307 nan 8.370 nan 0.000 0.487 51 F N 0.933 120.924 119.950 0.069 0.000 2.776 51 F HA 0.071 4.605 4.527 0.012 0.000 0.300 51 F C 1.423 177.248 175.800 0.042 0.000 1.116 51 F CA -0.009 58.025 58.000 0.057 0.000 1.375 51 F CB 0.072 39.106 39.000 0.055 0.000 1.109 51 F HN 0.145 nan 8.300 nan 0.000 0.585 52 T N 0.516 115.181 114.554 0.186 0.000 2.908 52 T HA 0.285 4.643 4.350 0.013 0.000 0.301 52 T C 1.345 176.093 174.700 0.080 0.000 1.019 52 T CA 1.000 63.173 62.100 0.121 0.000 1.152 52 T CB 0.366 69.287 68.868 0.089 0.000 0.966 52 T HN 0.593 nan 8.240 nan 0.000 0.540 53 G N 2.945 111.786 108.800 0.069 0.000 2.189 53 G HA2 -0.372 3.595 3.960 0.013 0.000 0.267 53 G HA3 -0.372 3.595 3.960 0.013 0.000 0.267 53 G C 1.164 176.087 174.900 0.038 0.000 0.975 53 G CA 1.036 46.159 45.100 0.039 0.000 0.644 53 G HN 1.032 nan 8.290 nan 0.000 0.537 54 T N -2.344 112.250 114.554 0.066 0.000 3.007 54 T HA 0.172 4.530 4.350 0.013 0.000 0.270 54 T C 1.432 176.168 174.700 0.060 0.000 1.107 54 T CA 1.710 63.848 62.100 0.062 0.000 1.118 54 T CB 0.025 68.948 68.868 0.093 0.000 0.889 54 T HN 0.522 nan 8.240 nan 0.000 0.506 55 E N 0.448 120.683 120.200 0.058 0.000 2.660 55 E HA 0.436 4.793 4.350 0.013 0.000 0.216 55 E C 1.047 177.646 176.600 -0.001 0.000 0.986 55 E CA -0.223 56.199 56.400 0.036 0.000 1.037 55 E CB 0.790 30.522 29.700 0.053 0.000 1.041 55 E HN 0.626 nan 8.360 nan 0.000 0.480 56 G N 1.869 110.664 108.800 -0.008 0.000 2.697 56 G HA2 -0.289 3.678 3.960 0.013 0.000 0.240 56 G HA3 -0.289 3.678 3.960 0.013 0.000 0.240 56 G C 0.163 175.008 174.900 -0.091 0.000 1.346 56 G CA -0.099 44.977 45.100 -0.041 0.000 0.887 56 G HN 0.247 nan 8.290 nan 0.000 0.569 57 T N -2.182 112.291 114.554 -0.135 0.000 2.942 57 T HA 0.814 5.171 4.350 0.013 0.000 0.289 57 T C -0.823 173.684 174.700 -0.322 0.000 1.044 57 T CA -0.496 61.454 62.100 -0.250 0.000 1.023 57 T CB 2.751 71.512 68.868 -0.179 0.000 1.123 57 T HN 0.829 nan 8.240 nan 0.000 0.512 58 E N 0.503 120.365 120.200 -0.563 0.000 2.356 58 E HA 0.450 4.808 4.350 0.013 0.000 0.275 58 E C -1.169 175.208 176.600 -0.371 0.000 0.904 58 E CA -0.752 55.382 56.400 -0.442 0.000 0.757 58 E CB 2.450 31.880 29.700 -0.449 0.000 1.232 58 E HN 0.739 nan 8.360 nan 0.000 0.442 59 T N 1.237 115.707 114.554 -0.141 0.000 2.794 59 T HA 0.570 4.928 4.350 0.013 0.000 0.280 59 T C -0.112 174.604 174.700 0.025 0.000 0.987 59 T CA -0.258 61.810 62.100 -0.052 0.000 0.993 59 T CB 1.586 70.430 68.868 -0.040 0.000 0.939 59 T HN 0.385 nan 8.240 nan 0.000 0.449 60 T N 1.177 115.773 114.554 0.069 0.000 2.681 60 T HA 0.506 4.864 4.350 0.013 0.000 0.296 60 T C -0.681 174.033 174.700 0.024 0.000 1.157 60 T CA -0.488 61.651 62.100 0.064 0.000 1.025 60 T CB 1.361 70.303 68.868 0.125 0.000 1.441 60 T HN 0.493 nan 8.240 nan 0.000 0.504 61 T N 1.160 115.719 114.554 0.009 0.000 2.897 61 T HA 0.651 5.009 4.350 0.013 0.000 0.294 61 T C 0.256 174.957 174.700 0.002 0.000 1.004 61 T CA -0.044 62.059 62.100 0.005 0.000 1.106 61 T CB 0.862 69.732 68.868 0.002 0.000 0.949 61 T HN 0.878 nan 8.240 nan 0.000 0.520 62 G N -0.183 108.631 108.800 0.024 0.000 2.721 62 G HA2 0.621 4.588 3.960 0.013 0.000 0.296 62 G HA3 0.621 4.588 3.960 0.013 0.000 0.296 62 G C -1.029 173.909 174.900 0.064 0.000 1.383 62 G CA -0.541 44.590 45.100 0.053 0.000 0.788 62 G HN 1.103 nan 8.290 nan 0.000 0.500 63 c N -2.404 116.250 118.600 0.090 0.000 3.171 63 c HA 0.931 5.508 4.570 0.013 0.000 0.308 63 c C 0.171 174.271 174.090 0.018 0.000 1.334 63 c CA -0.415 55.939 56.329 0.042 0.000 1.473 63 c CB 1.205 43.727 42.510 0.020 0.000 1.866 63 c HN 1.726 nan 8.230 nan 0.000 0.465 64 A N 1.827 124.623 122.820 -0.040 0.000 2.938 64 A HA 0.707 5.035 4.320 0.013 0.000 0.344 64 A C -1.940 175.526 177.584 -0.197 0.000 1.142 64 A CA -0.973 51.029 52.037 -0.058 0.000 0.841 64 A CB -0.098 18.916 19.000 0.024 0.000 1.083 64 A HN 0.772 nan 8.150 nan 0.000 0.479 65 P HA -0.009 nan 4.420 nan 0.000 0.241 65 P C 0.266 177.168 177.300 -0.663 0.000 1.191 65 P CA 0.708 63.397 63.100 -0.686 0.000 0.771 65 P CB 0.138 31.227 31.700 -1.019 0.000 0.929 66 W N 0.151 121.497 121.300 0.076 0.000 2.818 66 W HA 0.587 5.255 4.660 0.013 0.000 0.403 66 W C 0.483 177.021 176.519 0.031 0.000 0.991 66 W CA 0.246 57.613 57.345 0.037 0.000 1.925 66 W CB 0.175 29.650 29.460 0.025 0.000 1.166 66 W HN -0.042 nan 8.180 nan 0.000 0.605 67 G N 0.606 109.491 108.800 0.143 0.000 2.440 67 G HA2 -0.126 3.842 3.960 0.013 0.000 0.684 67 G HA3 -0.126 3.842 3.960 0.013 0.000 0.684 67 G C 0.346 175.312 174.900 0.109 0.000 1.309 67 G CA -0.174 44.994 45.100 0.112 0.000 0.931 67 G HN -0.055 nan 8.290 nan 0.000 0.612 68 T N -1.661 112.944 114.554 0.084 0.000 3.023 68 T HA 0.660 5.017 4.350 0.013 0.000 0.253 68 T C 1.323 176.075 174.700 0.086 0.000 1.038 68 T CA 1.498 63.647 62.100 0.081 0.000 0.962 68 T CB 0.441 69.344 68.868 0.057 0.000 1.018 68 T HN 2.129 nan 8.240 nan 0.000 0.521 69 A N 1.394 124.267 122.820 0.089 0.000 2.483 69 A HA 0.495 4.823 4.320 0.013 0.000 0.238 69 A C 1.778 179.427 177.584 0.109 0.000 1.070 69 A CA 0.202 52.290 52.037 0.085 0.000 0.770 69 A CB 0.120 19.165 19.000 0.074 0.000 1.008 69 A HN 0.273 nan 8.150 nan 0.000 0.497 70 S N 0.226 115.990 115.700 0.107 0.000 2.419 70 S HA -0.205 4.272 4.470 0.013 0.000 0.235 70 S C 1.914 176.638 174.600 0.205 0.000 1.019 70 S CA 1.948 60.239 58.200 0.152 0.000 0.982 70 S CB -0.473 62.807 63.200 0.134 0.000 0.789 70 S HN 0.823 nan 8.310 nan 0.000 0.490 71 Q N -0.580 119.296 119.800 0.128 0.000 2.369 71 Q HA 0.034 4.381 4.340 0.013 0.000 0.206 71 Q C 0.588 176.670 176.000 0.136 0.000 0.963 71 Q CA 0.505 56.364 55.803 0.093 0.000 0.894 71 Q CB -0.530 28.232 28.738 0.041 0.000 0.965 71 Q HN 0.511 nan 8.270 nan 0.000 0.475 72 c N 1.731 120.431 118.600 0.166 0.000 2.398 72 c HA 0.396 4.974 4.570 0.013 0.000 0.364 72 c C 0.294 174.519 174.090 0.225 0.000 1.219 72 c CA -0.864 55.576 56.329 0.185 0.000 2.312 72 c CB 1.124 43.761 42.510 0.212 0.000 2.428 72 c HN 0.455 nan 8.230 nan 0.000 0.564 73 Q N 0.465 120.412 119.800 0.244 0.000 2.256 73 Q HA 0.679 5.027 4.340 0.013 0.000 0.232 73 Q C -0.226 176.039 176.000 0.441 0.000 0.965 73 Q CA -0.370 55.579 55.803 0.243 0.000 0.908 73 Q CB 1.523 30.382 28.738 0.202 0.000 1.209 73 Q HN 0.739 nan 8.270 nan 0.000 0.489 74 V N -2.807 117.318 119.914 0.353 0.000 3.155 74 V HA 0.985 5.112 4.120 0.013 0.000 0.313 74 V C -1.097 175.246 176.094 0.415 0.000 1.162 74 V CA -1.097 61.424 62.300 0.368 0.000 1.048 74 V CB 1.606 33.588 31.823 0.266 0.000 1.092 74 V HN 0.823 nan 8.190 nan 0.000 0.447 75 A N 1.188 124.200 122.820 0.320 0.000 2.401 75 A HA 0.878 5.206 4.320 0.013 0.000 0.310 75 A C -0.653 177.049 177.584 0.196 0.000 1.075 75 A CA -0.820 51.383 52.037 0.276 0.000 0.746 75 A CB 1.175 20.366 19.000 0.320 0.000 1.277 75 A HN 0.868 nan 8.150 nan 0.000 0.425 76 I N 1.359 121.994 120.570 0.110 0.000 2.519 76 I HA 0.086 4.263 4.170 0.013 0.000 0.287 76 I C 0.575 176.687 176.117 -0.008 0.000 1.047 76 I CA -0.359 60.918 61.300 -0.038 0.000 1.381 76 I CB 1.003 38.869 38.000 -0.224 0.000 1.417 76 I HN 0.733 nan 8.210 nan 0.000 0.540 77 N N 5.858 124.538 118.700 -0.032 0.000 3.254 77 N HA 0.094 4.841 4.740 0.013 0.000 0.308 77 N C -0.679 174.721 175.510 -0.184 0.000 1.281 77 N CA -0.278 52.762 53.050 -0.016 0.000 1.212 77 N CB -0.317 38.178 38.487 0.012 0.000 1.478 77 N HN 0.378 nan 8.380 nan 0.000 0.548 78 L N 2.672 123.636 121.223 -0.433 0.000 2.455 78 L HA 0.114 4.461 4.340 0.013 0.000 0.272 78 L C 0.251 176.553 176.870 -0.948 0.000 1.174 78 L CA 0.107 54.492 54.840 -0.757 0.000 0.869 78 L CB -0.203 41.190 42.059 -1.110 0.000 1.130 78 L HN 0.690 nan 8.230 nan 0.000 0.474 79 H N 1.926 120.865 119.070 -0.218 0.000 2.445 79 H HA -0.206 4.357 4.556 0.012 0.000 0.322 79 H C 0.625 175.916 175.328 -0.062 0.000 1.053 79 H CA 0.389 56.351 56.048 -0.143 0.000 1.109 79 H CB -2.516 27.144 29.762 -0.169 0.000 1.546 79 H HN 0.749 nan 8.280 nan 0.000 0.397 80 S N -3.678 112.042 115.700 0.033 0.000 3.473 80 S HA -0.321 4.157 4.470 0.013 0.000 0.339 80 S C 1.442 176.144 174.600 0.170 0.000 1.148 80 S CA 0.988 59.233 58.200 0.074 0.000 0.969 80 S CB -1.710 61.525 63.200 0.058 0.000 0.936 80 S HN 0.807 nan 8.310 nan 0.000 0.530 81 W N 0.739 122.021 121.300 -0.030 0.000 2.335 81 W HA -0.214 4.454 4.660 0.013 0.000 0.311 81 W C 2.317 178.936 176.519 0.168 0.000 1.213 81 W CA 1.832 59.243 57.345 0.110 0.000 1.274 81 W CB -0.704 28.689 29.460 -0.111 0.000 1.148 81 W HN 0.547 nan 8.180 nan 0.000 0.498 82 c N 0.529 119.271 118.600 0.237 0.000 2.435 82 c HA -0.161 4.417 4.570 0.013 0.000 0.279 82 c C 2.266 176.316 174.090 -0.066 0.000 1.321 82 c CA 1.348 57.702 56.329 0.041 0.000 1.752 82 c CB -1.194 41.380 42.510 0.107 0.000 1.959 82 c HN 0.350 nan 8.230 nan 0.000 0.500 83 D N 0.596 120.980 120.400 -0.026 0.000 2.149 83 D HA -0.068 4.580 4.640 0.013 0.000 0.201 83 D C 1.661 177.893 176.300 -0.113 0.000 0.972 83 D CA 1.138 55.103 54.000 -0.058 0.000 0.835 83 D CB -0.562 40.220 40.800 -0.031 0.000 0.966 83 D HN 0.656 nan 8.370 nan 0.000 0.476 84 N N -0.808 117.815 118.700 -0.127 0.000 2.251 84 N HA -0.057 4.690 4.740 0.013 0.000 0.181 84 N C 1.132 176.335 175.510 -0.511 0.000 1.019 84 N CA 0.523 53.394 53.050 -0.299 0.000 0.862 84 N CB 0.121 38.417 38.487 -0.319 0.000 0.992 84 N HN 0.160 nan 8.380 nan 0.000 0.429 85 Y N -0.032 120.050 120.300 -0.363 0.000 2.481 85 Y HA 0.276 4.834 4.550 0.013 0.000 0.258 85 Y C 0.572 176.191 175.900 -0.469 0.000 1.103 85 Y CA 0.116 57.942 58.100 -0.457 0.000 1.287 85 Y CB 0.748 38.782 38.460 -0.711 0.000 1.108 85 Y HN -0.097 nan 8.280 nan 0.000 0.529 86 Q N -0.267 119.329 119.800 -0.340 0.000 2.366 86 Q HA 0.408 4.755 4.340 0.013 0.000 0.356 86 Q C 1.146 177.035 176.000 -0.185 0.000 0.866 86 Q CA 0.145 55.777 55.803 -0.285 0.000 1.109 86 Q CB 0.972 29.476 28.738 -0.389 0.000 1.361 86 Q HN 0.359 nan 8.270 nan 0.000 0.404 87 A N 1.054 123.783 122.820 -0.152 0.000 1.986 87 A HA -0.205 4.123 4.320 0.013 0.000 0.220 87 A C 2.051 179.582 177.584 -0.088 0.000 1.171 87 A CA 2.355 54.326 52.037 -0.110 0.000 0.640 87 A CB -0.145 18.793 19.000 -0.103 0.000 0.811 87 A HN 0.445 nan 8.150 nan 0.000 0.451 88 S N -0.962 114.684 115.700 -0.089 0.000 2.593 88 S HA 0.544 5.021 4.470 0.013 0.000 0.217 88 S C 0.821 175.376 174.600 -0.075 0.000 0.966 88 S CA 0.268 58.426 58.200 -0.071 0.000 0.914 88 S CB -0.495 62.669 63.200 -0.061 0.000 0.776 88 S HN 0.858 nan 8.310 nan 0.000 0.523 89 A N 3.475 126.236 122.820 -0.099 0.000 2.371 89 A HA 0.590 4.918 4.320 0.013 0.000 0.257 89 A C -2.120 175.422 177.584 -0.070 0.000 1.089 89 A CA -1.653 50.320 52.037 -0.106 0.000 0.794 89 A CB -0.204 18.696 19.000 -0.166 0.000 1.029 89 A HN 0.372 nan 8.150 nan 0.000 0.488 90 P HA 0.130 nan 4.420 nan 0.000 0.271 90 P C -0.716 176.573 177.300 -0.018 0.000 1.216 90 P CA -0.149 62.934 63.100 -0.028 0.000 0.771 90 P CB 0.584 32.274 31.700 -0.016 0.000 0.864 91 K N 2.740 123.135 120.400 -0.008 0.000 2.297 91 K HA 0.347 4.675 4.320 0.013 0.000 0.286 91 K C -0.120 176.490 176.600 0.015 0.000 1.053 91 K CA -0.568 55.721 56.287 0.003 0.000 0.940 91 K CB 0.371 32.871 32.500 -0.001 0.000 1.019 91 K HN 0.371 nan 8.250 nan 0.000 0.475 92 V N -0.067 119.864 119.914 0.029 0.000 3.126 92 V HA 0.555 4.683 4.120 0.013 0.000 0.314 92 V C -0.537 175.581 176.094 0.040 0.000 1.138 92 V CA -1.066 61.258 62.300 0.039 0.000 1.034 92 V CB 1.648 33.507 31.823 0.060 0.000 1.075 92 V HN 0.701 nan 8.190 nan 0.000 0.442 93 S N 0.873 116.598 115.700 0.041 0.000 2.508 93 S HA 0.770 5.248 4.470 0.013 0.000 0.284 93 S C -0.509 174.114 174.600 0.039 0.000 1.192 93 S CA -0.130 58.089 58.200 0.031 0.000 1.070 93 S CB 0.819 64.034 63.200 0.025 0.000 1.004 93 S HN 1.954 nan 8.310 nan 0.000 0.493 94 V N 2.579 122.498 119.914 0.008 0.000 2.709 94 V HA 0.739 4.866 4.120 0.013 0.000 0.308 94 V C -0.422 175.622 176.094 -0.084 0.000 1.062 94 V CA -0.633 61.635 62.300 -0.054 0.000 0.901 94 V CB 1.547 33.258 31.823 -0.187 0.000 1.003 94 V HN 0.718 nan 8.190 nan 0.000 0.425 95 T N 5.538 120.023 114.554 -0.115 0.000 2.788 95 T HA 0.659 5.016 4.350 0.013 0.000 0.296 95 T C -0.760 173.836 174.700 -0.173 0.000 1.009 95 T CA -0.152 61.879 62.100 -0.116 0.000 0.949 95 T CB 0.301 69.142 68.868 -0.045 0.000 0.946 95 T HN 0.932 nan 8.240 nan 0.000 0.453 96 Y N 0.336 120.465 120.300 -0.285 0.000 2.587 96 Y HA 0.662 5.219 4.550 0.012 0.000 0.337 96 Y C -0.249 175.619 175.900 -0.053 0.000 1.065 96 Y CA -1.822 56.146 58.100 -0.220 0.000 1.126 96 Y CB 0.992 39.240 38.460 -0.353 0.000 1.279 96 Y HN 0.355 nan 8.280 nan 0.000 0.489 97 D N 2.301 122.750 120.400 0.082 0.000 2.325 97 D HA 0.052 4.699 4.640 0.013 0.000 0.251 97 D C 0.549 176.911 176.300 0.104 0.000 1.196 97 D CA -0.048 53.968 54.000 0.027 0.000 0.866 97 D CB 1.247 42.107 40.800 0.101 0.000 1.101 97 D HN 0.866 nan 8.370 nan 0.000 0.476 98 K N 2.951 123.326 120.400 -0.042 0.000 2.152 98 K HA -0.179 4.149 4.320 0.013 0.000 0.206 98 K C 1.723 178.403 176.600 0.132 0.000 1.048 98 K CA 1.214 57.555 56.287 0.089 0.000 0.933 98 K CB 0.054 32.544 32.500 -0.017 0.000 0.721 98 K HN 0.495 nan 8.250 nan 0.000 0.447 99 A N 0.341 123.221 122.820 0.099 0.000 2.070 99 A HA -0.075 4.253 4.320 0.013 0.000 0.220 99 A C 2.126 179.740 177.584 0.050 0.000 1.159 99 A CA 1.698 53.786 52.037 0.085 0.000 0.656 99 A CB -0.715 18.366 19.000 0.135 0.000 0.800 99 A HN 0.517 nan 8.150 nan 0.000 0.453 100 G N -0.317 108.535 108.800 0.087 0.000 2.511 100 G HA2 0.011 3.978 3.960 0.013 0.000 0.217 100 G HA3 0.011 3.978 3.960 0.013 0.000 0.217 100 G C 1.300 176.219 174.900 0.032 0.000 1.133 100 G CA 0.738 45.869 45.100 0.052 0.000 0.792 100 G HN 0.368 nan 8.290 nan 0.000 0.539 101 I N 0.790 121.394 120.570 0.057 0.000 2.127 101 I HA -0.007 4.170 4.170 0.013 0.000 0.241 101 I C 1.170 177.293 176.117 0.009 0.000 1.075 101 I CA 0.972 62.287 61.300 0.026 0.000 1.334 101 I CB -0.973 37.050 38.000 0.038 0.000 1.040 101 I HN 0.026 nan 8.210 nan 0.000 0.405 102 L N 2.206 123.429 121.223 -0.000 0.000 2.276 102 L HA 0.325 4.673 4.340 0.013 0.000 0.286 102 L C -2.267 174.568 176.870 -0.059 0.000 1.024 102 L CA -1.681 53.148 54.840 -0.018 0.000 0.826 102 L CB 1.207 43.260 42.059 -0.011 0.000 1.211 102 L HN -0.095 nan 8.230 nan 0.000 0.422 103 P HA 0.156 nan 4.420 nan 0.000 0.272 103 P C -0.302 176.927 177.300 -0.117 0.000 1.240 103 P CA -0.306 62.732 63.100 -0.103 0.000 0.791 103 P CB 0.681 32.341 31.700 -0.066 0.000 0.978 104 I N 0.434 120.904 120.570 -0.166 0.000 2.556 104 I HA 0.045 4.223 4.170 0.013 0.000 0.284 104 I C 0.626 176.696 176.117 -0.078 0.000 1.114 104 I CA 0.294 61.510 61.300 -0.141 0.000 1.418 104 I CB 0.042 37.938 38.000 -0.174 0.000 1.394 104 I HN 0.187 nan 8.210 nan 0.000 0.552 105 T N 6.247 120.770 114.554 -0.050 0.000 2.794 105 T HA 0.260 4.618 4.350 0.013 0.000 0.296 105 T C -0.014 174.674 174.700 -0.021 0.000 0.949 105 T CA -0.388 61.695 62.100 -0.029 0.000 1.101 105 T CB 0.797 69.654 68.868 -0.018 0.000 0.905 105 T HN 0.233 nan 8.240 nan 0.000 0.516 106 V N 5.357 125.262 119.914 -0.016 0.000 2.347 106 V HA 0.311 4.438 4.120 0.013 0.000 0.280 106 V C 0.646 176.740 176.094 0.000 0.000 1.021 106 V CA -1.030 61.265 62.300 -0.008 0.000 0.847 106 V CB 1.226 33.042 31.823 -0.011 0.000 0.990 106 V HN 0.747 nan 8.190 nan 0.000 0.444 107 N N 2.301 121.005 118.700 0.006 0.000 2.366 107 N HA 0.283 5.031 4.740 0.013 0.000 0.277 107 N C 0.411 175.929 175.510 0.012 0.000 1.275 107 N CA -0.172 52.884 53.050 0.010 0.000 0.964 107 N CB 1.107 39.602 38.487 0.014 0.000 1.167 107 N HN 0.623 nan 8.380 nan 0.000 0.568 108 S N 0.822 116.530 115.700 0.013 0.000 2.600 108 S HA 0.117 4.595 4.470 0.013 0.000 0.265 108 S C -0.250 174.359 174.600 0.016 0.000 1.325 108 S CA -0.384 57.825 58.200 0.015 0.000 1.002 108 S CB -0.034 63.173 63.200 0.013 0.000 0.921 108 S HN 0.610 nan 8.310 nan 0.000 0.554 109 N N 1.201 119.912 118.700 0.018 0.000 2.671 109 N HA -0.131 4.617 4.740 0.013 0.000 0.261 109 N C -1.143 174.375 175.510 0.013 0.000 1.053 109 N CA 0.914 53.975 53.050 0.018 0.000 0.732 109 N CB -0.826 37.669 38.487 0.014 0.000 0.887 109 N HN 0.426 nan 8.380 nan 0.000 0.546 110 K N 0.142 120.551 120.400 0.015 0.000 2.375 110 K HA 0.527 4.855 4.320 0.013 0.000 0.249 110 K C -0.257 176.344 176.600 0.003 0.000 0.942 110 K CA -0.614 55.673 56.287 0.001 0.000 0.806 110 K CB 2.160 34.658 32.500 -0.003 0.000 1.227 110 K HN -0.004 nan 8.250 nan 0.000 0.430 111 S N 2.012 117.701 115.700 -0.019 0.000 2.707 111 S HA 0.507 4.985 4.470 0.013 0.000 0.312 111 S C -0.167 174.398 174.600 -0.059 0.000 1.116 111 S CA -0.679 57.508 58.200 -0.021 0.000 1.078 111 S CB 0.280 63.472 63.200 -0.013 0.000 0.997 111 S HN 0.369 nan 8.310 nan 0.000 0.477 112 I N 3.641 124.172 120.570 -0.064 0.000 2.328 112 I HA 0.430 4.608 4.170 0.013 0.000 0.287 112 I C -0.724 175.339 176.117 -0.089 0.000 1.012 112 I CA -0.660 60.591 61.300 -0.082 0.000 1.195 112 I CB 1.118 39.077 38.000 -0.069 0.000 1.350 112 I HN 0.211 nan 8.210 nan 0.000 0.464 113 V N 4.953 124.808 119.914 -0.099 0.000 2.540 113 V HA 0.601 4.729 4.120 0.013 0.000 0.302 113 V C 0.590 176.641 176.094 -0.071 0.000 1.035 113 V CA -0.673 61.574 62.300 -0.090 0.000 0.873 113 V CB 1.717 33.486 31.823 -0.090 0.000 0.992 113 V HN 0.825 nan 8.190 nan 0.000 0.428 114 G N 2.359 111.132 108.800 -0.045 0.000 2.395 114 G HA2 0.471 4.439 3.960 0.013 0.000 0.283 114 G HA3 0.471 4.439 3.960 0.013 0.000 0.283 114 G C -0.583 174.309 174.900 -0.013 0.000 1.178 114 G CA -0.317 44.776 45.100 -0.011 0.000 0.837 114 G HN 0.664 nan 8.290 nan 0.000 0.518 115 Q N 1.460 121.268 119.800 0.015 0.000 2.331 115 Q HA 0.468 4.816 4.340 0.013 0.000 0.257 115 Q C 1.129 177.137 176.000 0.013 0.000 0.957 115 Q CA 0.516 56.333 55.803 0.024 0.000 0.923 115 Q CB 0.639 29.421 28.738 0.073 0.000 1.212 115 Q HN 1.081 nan 8.270 nan 0.000 0.443 116 G N 2.612 111.407 108.800 -0.008 0.000 2.629 116 G HA2 -0.426 3.541 3.960 0.013 0.000 0.313 116 G HA3 -0.426 3.541 3.960 0.013 0.000 0.313 116 G C 0.532 175.421 174.900 -0.020 0.000 1.217 116 G CA 0.679 45.767 45.100 -0.019 0.000 0.994 116 G HN 0.840 nan 8.290 nan 0.000 0.549 117 T N -1.468 113.078 114.554 -0.013 0.000 3.134 117 T HA 0.428 4.785 4.350 0.013 0.000 0.260 117 T C 1.482 176.182 174.700 -0.000 0.000 1.027 117 T CA 0.981 63.075 62.100 -0.011 0.000 0.913 117 T CB 0.427 69.285 68.868 -0.016 0.000 1.046 117 T HN 0.533 nan 8.240 nan 0.000 0.553 118 K N 1.584 121.989 120.400 0.008 0.000 2.323 118 K HA 0.215 4.543 4.320 0.013 0.000 0.197 118 K C 1.383 178.007 176.600 0.039 0.000 1.043 118 K CA 0.199 56.494 56.287 0.015 0.000 0.997 118 K CB -0.487 32.021 32.500 0.014 0.000 0.807 118 K HN 0.408 nan 8.250 nan 0.000 0.497 119 G N 2.406 111.239 108.800 0.055 0.000 2.494 119 G HA2 0.345 4.312 3.960 0.013 0.000 0.297 119 G HA3 0.345 4.312 3.960 0.013 0.000 0.297 119 G C -0.476 174.483 174.900 0.098 0.000 0.971 119 G CA -0.167 44.992 45.100 0.098 0.000 1.378 119 G HN -0.054 nan 8.290 nan 0.000 0.456 120 V N 4.058 124.055 119.914 0.138 0.000 2.709 120 V HA 0.478 4.606 4.120 0.013 0.000 0.308 120 V C -0.173 176.044 176.094 0.206 0.000 1.062 120 V CA -0.753 61.620 62.300 0.122 0.000 0.901 120 V CB 2.134 33.996 31.823 0.066 0.000 1.003 120 V HN 0.575 nan 8.190 nan 0.000 0.425 121 I N 4.025 124.702 120.570 0.178 0.000 2.418 121 I HA 0.530 4.707 4.170 0.013 0.000 0.287 121 I C -0.286 175.943 176.117 0.187 0.000 1.008 121 I CA -0.533 60.916 61.300 0.249 0.000 1.104 121 I CB 1.784 39.902 38.000 0.197 0.000 1.264 121 I HN 0.510 nan 8.210 nan 0.000 0.438 122 K N 3.383 123.929 120.400 0.243 0.000 2.328 122 K HA 0.624 4.951 4.320 0.013 0.000 0.246 122 K C 0.646 177.389 176.600 0.239 0.000 0.955 122 K CA -0.398 55.991 56.287 0.171 0.000 0.817 122 K CB 2.118 34.689 32.500 0.118 0.000 1.208 122 K HN 0.810 nan 8.250 nan 0.000 0.432 123 G N 1.399 110.286 108.800 0.145 0.000 2.284 123 G HA2 -0.323 3.644 3.960 0.013 0.000 0.261 123 G HA3 -0.323 3.644 3.960 0.013 0.000 0.261 123 G C 0.011 174.956 174.900 0.074 0.000 0.997 123 G CA 0.886 46.072 45.100 0.144 0.000 0.621 123 G HN 0.501 nan 8.290 nan 0.000 0.534 124 K N -0.190 120.197 120.400 -0.021 0.000 2.543 124 K HA 0.575 4.902 4.320 0.013 0.000 0.255 124 K C 0.607 177.087 176.600 -0.200 0.000 0.934 124 K CA -0.144 56.018 56.287 -0.208 0.000 0.810 124 K CB 1.047 33.190 32.500 -0.593 0.000 1.315 124 K HN 0.424 nan 8.250 nan 0.000 0.433 125 G N 2.461 111.169 108.800 -0.154 0.000 2.543 125 G HA2 0.574 4.542 3.960 0.013 0.000 0.267 125 G HA3 0.574 4.542 3.960 0.013 0.000 0.267 125 G C -0.869 173.953 174.900 -0.131 0.000 1.406 125 G CA -0.786 44.245 45.100 -0.116 0.000 1.048 125 G HN 0.432 nan 8.290 nan 0.000 0.548 126 L N -0.409 120.763 121.223 -0.084 0.000 2.354 126 L HA 0.663 5.011 4.340 0.013 0.000 0.269 126 L C -0.189 176.655 176.870 -0.044 0.000 1.005 126 L CA -0.978 53.820 54.840 -0.070 0.000 0.819 126 L CB 2.415 44.443 42.059 -0.052 0.000 1.311 126 L HN 0.746 nan 8.230 nan 0.000 0.423 127 R N 1.219 121.696 120.500 -0.038 0.000 2.538 127 R HA 0.687 5.034 4.340 0.013 0.000 0.292 127 R C -1.884 174.409 176.300 -0.013 0.000 1.008 127 R CA -0.780 55.308 56.100 -0.020 0.000 0.896 127 R CB 1.849 32.138 30.300 -0.019 0.000 1.187 127 R HN 0.291 nan 8.270 nan 0.000 0.440 128 V N 4.495 124.407 119.914 -0.003 0.000 2.275 128 V HA 0.353 4.481 4.120 0.013 0.000 0.272 128 V C 0.315 176.411 176.094 0.003 0.000 1.028 128 V CA -0.426 61.875 62.300 0.003 0.000 0.810 128 V CB 0.647 32.477 31.823 0.012 0.000 1.043 128 V HN 0.680 nan 8.190 nan 0.000 0.453 129 V N 1.095 121.009 119.914 0.000 0.000 3.145 129 V HA 0.744 4.871 4.120 0.013 0.000 0.311 129 V C 0.500 176.594 176.094 -0.000 0.000 1.238 129 V CA -0.842 61.458 62.300 -0.001 0.000 1.066 129 V CB 1.584 33.406 31.823 -0.002 0.000 1.144 129 V HN 0.678 nan 8.190 nan 0.000 0.465 130 S N 0.521 116.220 115.700 -0.001 0.000 3.559 130 S HA -0.072 4.405 4.470 0.013 0.000 0.369 130 S C 1.335 175.935 174.600 0.000 0.000 0.987 130 S CA 1.567 59.766 58.200 -0.001 0.000 1.187 130 S CB -1.689 61.510 63.200 -0.001 0.000 0.914 130 S HN 2.782 nan 8.310 nan 0.000 0.480 131 G N -0.783 108.017 108.800 0.001 0.000 2.176 131 G HA2 -0.038 3.929 3.960 0.013 0.000 0.253 131 G HA3 -0.038 3.929 3.960 0.013 0.000 0.253 131 G C 0.221 175.124 174.900 0.004 0.000 0.979 131 G CA 0.277 45.378 45.100 0.002 0.000 0.641 131 G HN 1.982 nan 8.290 nan 0.000 0.530 132 A N 0.397 123.221 122.820 0.006 0.000 2.477 132 A HA 0.608 4.936 4.320 0.013 0.000 0.246 132 A C 0.644 178.235 177.584 0.012 0.000 1.078 132 A CA 1.203 53.245 52.037 0.008 0.000 0.770 132 A CB 0.267 19.271 19.000 0.008 0.000 1.011 132 A HN 1.235 nan 8.150 nan 0.000 0.494 133 K N 1.139 121.548 120.400 0.015 0.000 2.469 133 K HA 0.598 4.926 4.320 0.013 0.000 0.268 133 K C -0.524 176.090 176.600 0.025 0.000 1.027 133 K CA -0.925 55.373 56.287 0.019 0.000 0.893 133 K CB 0.812 33.320 32.500 0.014 0.000 1.460 133 K HN 0.511 nan 8.250 nan 0.000 0.449 134 N N -0.384 118.336 118.700 0.033 0.000 2.663 134 N HA -0.136 4.612 4.740 0.013 0.000 0.263 134 N C -1.929 173.613 175.510 0.053 0.000 1.109 134 N CA 0.485 53.559 53.050 0.041 0.000 0.701 134 N CB -0.768 37.734 38.487 0.026 0.000 0.879 134 N HN 0.487 nan 8.380 nan 0.000 0.550 135 V N 3.032 122.989 119.914 0.071 0.000 2.656 135 V HA 0.616 4.743 4.120 0.013 0.000 0.307 135 V C 0.600 176.759 176.094 0.109 0.000 1.051 135 V CA -0.696 61.645 62.300 0.068 0.000 0.893 135 V CB 2.005 33.855 31.823 0.045 0.000 0.999 135 V HN 0.268 nan 8.190 nan 0.000 0.426 136 I N 5.212 125.834 120.570 0.086 0.000 2.436 136 I HA 0.523 4.701 4.170 0.013 0.000 0.289 136 I C -0.885 175.210 176.117 -0.037 0.000 1.010 136 I CA -0.378 60.970 61.300 0.080 0.000 1.098 136 I CB 1.911 39.991 38.000 0.135 0.000 1.266 136 I HN 0.422 nan 8.210 nan 0.000 0.434 137 I N 6.402 126.907 120.570 -0.108 0.000 2.420 137 I HA 0.362 4.539 4.170 0.013 0.000 0.282 137 I C -0.511 175.474 176.117 -0.219 0.000 1.019 137 I CA -0.299 60.929 61.300 -0.120 0.000 1.130 137 I CB 1.506 39.463 38.000 -0.072 0.000 1.262 137 I HN 0.577 nan 8.210 nan 0.000 0.454 138 Q N 5.441 125.122 119.800 -0.198 0.000 2.331 138 Q HA 0.320 4.668 4.340 0.013 0.000 0.272 138 Q C -0.186 175.749 176.000 -0.108 0.000 1.062 138 Q CA -0.632 55.039 55.803 -0.219 0.000 0.806 138 Q CB 1.683 30.227 28.738 -0.323 0.000 1.312 138 Q HN 0.568 nan 8.270 nan 0.000 0.431 139 N N 1.680 120.349 118.700 -0.052 0.000 2.740 139 N HA -0.202 4.545 4.740 0.013 0.000 0.248 139 N C -1.408 174.094 175.510 -0.015 0.000 1.062 139 N CA 1.545 54.583 53.050 -0.020 0.000 0.704 139 N CB -1.337 37.115 38.487 -0.058 0.000 0.968 139 N HN 0.582 nan 8.380 nan 0.000 0.547 140 I N -4.014 116.550 120.570 -0.009 0.000 3.042 140 I HA 0.918 5.096 4.170 0.013 0.000 0.310 140 I C -0.295 175.828 176.117 0.010 0.000 1.117 140 I CA -1.213 60.091 61.300 0.006 0.000 1.003 140 I CB 2.384 40.387 38.000 0.005 0.000 1.228 140 I HN 0.066 nan 8.210 nan 0.000 0.443 141 A N 3.286 126.118 122.820 0.021 0.000 2.342 141 A HA 0.806 5.133 4.320 0.013 0.000 0.323 141 A C -0.992 176.600 177.584 0.013 0.000 1.125 141 A CA -0.636 51.407 52.037 0.011 0.000 0.785 141 A CB 1.658 20.665 19.000 0.012 0.000 1.221 141 A HN 0.583 nan 8.150 nan 0.000 0.463 142 V N 3.076 122.980 119.914 -0.017 0.000 2.349 142 V HA 0.633 4.761 4.120 0.013 0.000 0.284 142 V C 0.215 176.269 176.094 -0.066 0.000 1.014 142 V CA 0.161 62.446 62.300 -0.025 0.000 0.826 142 V CB 0.948 32.742 31.823 -0.049 0.000 1.009 142 V HN 1.201 nan 8.190 nan 0.000 0.431 143 T N -0.119 114.415 114.554 -0.033 0.000 2.804 143 T HA 0.528 4.885 4.350 0.013 0.000 0.290 143 T C -0.636 174.052 174.700 -0.021 0.000 1.099 143 T CA -0.639 61.428 62.100 -0.056 0.000 1.011 143 T CB 1.972 70.820 68.868 -0.033 0.000 1.291 143 T HN 0.555 nan 8.240 nan 0.000 0.523 144 D N 0.497 120.882 120.400 -0.024 0.000 2.904 144 D HA -0.129 4.519 4.640 0.013 0.000 0.231 144 D C -0.767 175.553 176.300 0.034 0.000 1.185 144 D CA 0.603 54.612 54.000 0.015 0.000 0.783 144 D CB -1.061 39.760 40.800 0.035 0.000 0.961 144 D HN 0.632 nan 8.370 nan 0.000 0.409 145 I N 1.344 121.924 120.570 0.017 0.000 2.464 145 I HA 0.070 4.247 4.170 0.013 0.000 0.277 145 I C 0.402 176.560 176.117 0.067 0.000 1.040 145 I CA -0.682 60.640 61.300 0.038 0.000 1.153 145 I CB 1.031 39.029 38.000 -0.003 0.000 1.274 145 I HN -0.002 nan 8.210 nan 0.000 0.469 146 N N 5.225 123.996 118.700 0.118 0.000 2.678 146 N HA -0.168 4.579 4.740 0.013 0.000 0.268 146 N C -1.883 173.682 175.510 0.092 0.000 1.010 146 N CA 0.184 53.342 53.050 0.180 0.000 0.784 146 N CB -0.488 38.173 38.487 0.290 0.000 0.905 146 N HN 0.407 nan 8.380 nan 0.000 0.552 147 P HA -0.188 nan 4.420 nan 0.000 0.216 147 P C 1.482 178.804 177.300 0.037 0.000 1.150 147 P CA 1.468 64.632 63.100 0.106 0.000 0.843 147 P CB 0.281 32.115 31.700 0.223 0.000 0.787 148 K N -1.350 118.823 120.400 -0.377 0.000 2.366 148 K HA -0.046 4.281 4.320 0.013 0.000 0.198 148 K C -0.201 176.002 176.600 -0.661 0.000 1.044 148 K CA 0.569 56.369 56.287 -0.813 0.000 0.973 148 K CB -0.448 31.067 32.500 -1.642 0.000 0.767 148 K HN 0.108 nan 8.250 nan 0.000 0.475 149 Y N -0.119 120.175 120.300 -0.010 0.000 2.328 149 Y HA 0.361 4.918 4.550 0.012 0.000 0.337 149 Y C -0.234 175.622 175.900 -0.075 0.000 0.966 149 Y CA -1.637 56.459 58.100 -0.006 0.000 1.136 149 Y CB 1.295 39.748 38.460 -0.013 0.000 1.170 149 Y HN -0.398 nan 8.280 nan 0.000 0.470 150 V N 3.735 123.664 119.914 0.025 0.000 2.572 150 V HA -0.071 4.057 4.120 0.013 0.000 0.291 150 V C -0.222 175.680 176.094 -0.321 0.000 1.039 150 V CA -0.113 61.955 62.300 -0.388 0.000 1.055 150 V CB -0.196 31.340 31.823 -0.478 0.000 0.969 150 V HN 1.081 nan 8.190 nan 0.000 0.482 151 W N 2.065 123.123 121.300 -0.404 0.000 1.814 151 W HA -0.189 4.479 4.660 0.012 0.000 0.259 151 W C 1.632 177.988 176.519 -0.273 0.000 1.042 151 W CA 0.184 57.300 57.345 -0.382 0.000 0.450 151 W CB -1.787 27.384 29.460 -0.481 0.000 2.061 151 W HN 0.744 nan 8.180 nan 0.000 1.213 152 G N 0.452 109.239 108.800 -0.022 0.000 2.985 152 G HA2 0.461 4.428 3.960 0.013 0.000 0.209 152 G HA3 0.461 4.428 3.960 0.013 0.000 0.209 152 G C 0.643 175.555 174.900 0.019 0.000 1.165 152 G CA 0.722 45.825 45.100 0.005 0.000 0.776 152 G HN 0.905 nan 8.290 nan 0.000 0.541 153 G N -0.419 108.371 108.800 -0.017 0.000 2.301 153 G HA2 0.327 4.295 3.960 0.013 0.000 0.290 153 G HA3 0.327 4.295 3.960 0.013 0.000 0.290 153 G C -2.226 172.648 174.900 -0.044 0.000 1.669 153 G CA -0.887 44.205 45.100 -0.015 0.000 0.945 153 G HN -0.006 nan 8.290 nan 0.000 0.710 154 D N 0.423 120.803 120.400 -0.033 0.000 2.248 154 D HA 0.683 5.330 4.640 0.013 0.000 0.246 154 D C 1.164 177.442 176.300 -0.037 0.000 1.027 154 D CA 0.294 54.277 54.000 -0.029 0.000 0.853 154 D CB 2.068 42.864 40.800 -0.008 0.000 1.243 154 D HN 0.596 nan 8.370 nan 0.000 0.462 155 A N 2.315 125.105 122.820 -0.050 0.000 1.840 155 A HA 0.097 4.425 4.320 0.013 0.000 0.214 155 A C 0.868 178.426 177.584 -0.043 0.000 1.198 155 A CA 0.896 52.887 52.037 -0.076 0.000 0.608 155 A CB -0.049 18.862 19.000 -0.149 0.000 0.839 155 A HN 0.600 nan 8.150 nan 0.000 0.443 156 I N 0.240 120.803 120.570 -0.012 0.000 2.447 156 I HA 0.319 4.496 4.170 0.013 0.000 0.287 156 I C -1.121 175.005 176.117 0.015 0.000 1.023 156 I CA -0.219 61.081 61.300 -0.000 0.000 1.083 156 I CB 2.353 40.360 38.000 0.012 0.000 1.245 156 I HN -0.020 nan 8.210 nan 0.000 0.434 157 T N 5.546 120.104 114.554 0.007 0.000 2.829 157 T HA 0.612 4.969 4.350 0.013 0.000 0.280 157 T C -0.515 174.190 174.700 0.009 0.000 0.999 157 T CA -0.524 61.583 62.100 0.011 0.000 0.983 157 T CB 2.149 71.022 68.868 0.008 0.000 0.968 157 T HN 0.178 nan 8.240 nan 0.000 0.446 158 V N 3.144 123.063 119.914 0.009 0.000 2.525 158 V HA 0.608 4.735 4.120 0.013 0.000 0.299 158 V C -1.102 174.991 176.094 -0.002 0.000 1.034 158 V CA -0.744 61.562 62.300 0.009 0.000 0.863 158 V CB 1.851 33.687 31.823 0.021 0.000 0.999 158 V HN 0.915 nan 8.190 nan 0.000 0.423 159 D N 4.020 124.418 120.400 -0.003 0.000 2.613 159 D HA 0.398 5.045 4.640 0.013 0.000 0.230 159 D C -0.878 175.418 176.300 -0.006 0.000 1.365 159 D CA 0.074 54.068 54.000 -0.010 0.000 0.976 159 D CB 1.131 41.924 40.800 -0.011 0.000 1.415 159 D HN 0.589 nan 8.370 nan 0.000 0.589 160 D N 2.117 122.512 120.400 -0.008 0.000 3.975 160 D HA -0.149 4.499 4.640 0.013 0.000 0.251 160 D C -1.484 174.815 176.300 -0.001 0.000 1.046 160 D CA 1.134 55.130 54.000 -0.006 0.000 1.135 160 D CB -0.984 39.813 40.800 -0.005 0.000 0.911 160 D HN 0.267 nan 8.370 nan 0.000 0.415 161 S N 1.423 117.123 115.700 -0.000 0.000 2.755 161 S HA 0.737 5.215 4.470 0.013 0.000 0.286 161 S C -2.058 172.545 174.600 0.005 0.000 1.207 161 S CA 0.121 58.325 58.200 0.006 0.000 0.892 161 S CB 1.870 65.078 63.200 0.013 0.000 1.240 161 S HN 0.438 nan 8.310 nan 0.000 0.525 162 D N -0.150 120.258 120.400 0.014 0.000 2.720 162 D HA 0.350 4.998 4.640 0.013 0.000 0.239 162 D C -1.226 175.092 176.300 0.029 0.000 1.218 162 D CA -0.314 53.695 54.000 0.015 0.000 0.748 162 D CB 0.533 41.336 40.800 0.005 0.000 1.387 162 D HN 0.813 nan 8.370 nan 0.000 0.438 163 L N 0.580 121.825 121.223 0.037 0.000 3.755 163 L HA -0.164 4.183 4.340 0.013 0.000 0.587 163 L C -0.861 176.063 176.870 0.089 0.000 1.235 163 L CA 0.204 55.075 54.840 0.052 0.000 0.876 163 L CB -1.427 40.647 42.059 0.024 0.000 1.431 163 L HN 0.179 nan 8.230 nan 0.000 0.840 164 V N 0.534 120.520 119.914 0.119 0.000 2.495 164 V HA 0.529 4.656 4.120 0.013 0.000 0.298 164 V C -0.361 175.890 176.094 0.262 0.000 1.031 164 V CA -0.440 61.953 62.300 0.153 0.000 0.871 164 V CB 2.023 33.911 31.823 0.108 0.000 0.988 164 V HN 0.441 nan 8.190 nan 0.000 0.432 165 W N 6.977 128.307 121.300 0.050 0.000 2.499 165 W HA 0.713 5.379 4.660 0.011 0.000 0.320 165 W C -1.225 175.330 176.519 0.061 0.000 1.010 165 W CA -1.689 55.694 57.345 0.064 0.000 1.267 165 W CB 1.201 30.702 29.460 0.068 0.000 1.316 165 W HN 0.411 nan 8.180 nan 0.000 0.431 166 I N 6.135 126.758 120.570 0.088 0.000 2.330 166 I HA 0.213 4.390 4.170 0.013 0.000 0.289 166 I C -0.564 175.428 176.117 -0.209 0.000 1.001 166 I CA -0.248 61.003 61.300 -0.083 0.000 1.193 166 I CB 1.308 39.328 38.000 0.032 0.000 1.345 166 I HN 0.311 nan 8.210 nan 0.000 0.461 167 D N 3.672 123.822 120.400 -0.416 0.000 2.879 167 D HA 0.381 5.029 4.640 0.013 0.000 0.236 167 D C -0.348 175.885 176.300 -0.111 0.000 1.171 167 D CA -0.373 53.427 54.000 -0.334 0.000 0.868 167 D CB 0.849 41.163 40.800 -0.810 0.000 1.598 167 D HN 0.535 nan 8.370 nan 0.000 0.497 168 H N 0.257 119.320 119.070 -0.011 0.000 2.713 168 H HA -0.139 4.424 4.556 0.011 0.000 0.311 168 H C -0.660 174.646 175.328 -0.036 0.000 1.175 168 H CA 0.670 56.717 56.048 -0.002 0.000 1.143 168 H CB -1.077 28.671 29.762 -0.023 0.000 1.434 168 H HN 0.039 nan 8.280 nan 0.000 0.418 169 V N 0.177 120.106 119.914 0.026 0.000 2.713 169 V HA 0.469 4.596 4.120 0.013 0.000 0.307 169 V C 0.810 176.918 176.094 0.022 0.000 1.052 169 V CA -0.261 62.047 62.300 0.013 0.000 0.967 169 V CB 2.265 34.082 31.823 -0.009 0.000 1.019 169 V HN 0.321 nan 8.190 nan 0.000 0.459 170 T N 2.374 116.938 114.554 0.015 0.000 2.841 170 T HA 0.563 4.921 4.350 0.013 0.000 0.285 170 T C -0.300 174.396 174.700 -0.007 0.000 0.991 170 T CA -0.482 61.626 62.100 0.014 0.000 0.966 170 T CB 1.339 70.212 68.868 0.008 0.000 0.962 170 T HN 0.916 nan 8.240 nan 0.000 0.438 171 T N 0.230 114.784 114.554 0.001 0.000 2.829 171 T HA 0.903 5.261 4.350 0.013 0.000 0.280 171 T C -0.632 173.997 174.700 -0.119 0.000 0.999 171 T CA -0.958 61.074 62.100 -0.113 0.000 0.983 171 T CB 1.835 70.611 68.868 -0.154 0.000 0.968 171 T HN 0.821 nan 8.240 nan 0.000 0.446 172 A N 2.591 125.272 122.820 -0.232 0.000 2.605 172 A HA 0.765 5.093 4.320 0.013 0.000 0.294 172 A C -0.328 177.155 177.584 -0.170 0.000 1.062 172 A CA -1.231 50.732 52.037 -0.124 0.000 0.682 172 A CB 0.930 19.904 19.000 -0.045 0.000 1.278 172 A HN 0.951 nan 8.150 nan 0.000 0.410 173 R N 0.013 120.445 120.500 -0.113 0.000 3.127 173 R HA -0.161 4.186 4.340 0.013 0.000 0.247 173 R C -0.595 175.651 176.300 -0.090 0.000 0.896 173 R CA 0.772 56.829 56.100 -0.071 0.000 0.624 173 R CB -1.708 28.575 30.300 -0.027 0.000 1.154 173 R HN 0.497 nan 8.270 nan 0.000 0.474 174 I N -0.584 119.896 120.570 -0.151 0.000 2.530 174 I HA 0.211 4.388 4.170 0.013 0.000 0.297 174 I C 1.961 178.123 176.117 0.075 0.000 1.011 174 I CA -0.108 61.127 61.300 -0.109 0.000 1.107 174 I CB 1.373 39.200 38.000 -0.288 0.000 1.285 174 I HN 0.372 nan 8.210 nan 0.000 0.436 175 G N 5.219 114.060 108.800 0.067 0.000 2.433 175 G HA2 -0.145 3.823 3.960 0.013 0.000 0.216 175 G HA3 -0.145 3.823 3.960 0.013 0.000 0.216 175 G C 1.293 176.208 174.900 0.026 0.000 1.186 175 G CA 0.706 45.849 45.100 0.071 0.000 0.779 175 G HN 0.607 nan 8.290 nan 0.000 0.543 176 R N -1.531 118.925 120.500 -0.074 0.000 2.624 176 R HA 0.258 4.606 4.340 0.013 0.000 0.104 176 R C -0.246 176.133 176.300 0.132 0.000 1.178 176 R CA -0.645 55.258 56.100 -0.328 0.000 0.986 176 R CB 0.044 29.886 30.300 -0.763 0.000 0.855 176 R HN 0.051 nan 8.270 nan 0.000 0.386 177 Q N 1.411 121.228 119.800 0.027 0.000 2.337 177 Q HA 0.014 4.361 4.340 0.013 0.000 0.270 177 Q C 0.815 176.964 176.000 0.249 0.000 1.002 177 Q CA 0.675 56.603 55.803 0.208 0.000 0.888 177 Q CB 0.798 29.611 28.738 0.125 0.000 1.222 177 Q HN 0.652 nan 8.270 nan 0.000 0.400 178 H N 1.066 120.192 119.070 0.094 0.000 2.372 178 H HA 0.168 4.732 4.556 0.012 0.000 0.301 178 H C 0.196 175.543 175.328 0.031 0.000 1.065 178 H CA 0.624 56.688 56.048 0.027 0.000 1.364 178 H CB 0.726 30.493 29.762 0.007 0.000 1.406 178 H HN 0.386 nan 8.280 nan 0.000 0.521 179 I N 0.998 121.677 120.570 0.181 0.000 2.534 179 I HA 0.220 4.397 4.170 0.013 0.000 0.288 179 I C -1.291 174.893 176.117 0.111 0.000 1.077 179 I CA -0.588 60.781 61.300 0.114 0.000 1.051 179 I CB 3.454 41.519 38.000 0.108 0.000 1.234 179 I HN -0.162 nan 8.210 nan 0.000 0.425 180 V N 7.670 127.630 119.914 0.077 0.000 2.623 180 V HA 0.572 4.699 4.120 0.013 0.000 0.304 180 V C -1.623 174.471 176.094 0.000 0.000 1.054 180 V CA -0.332 62.001 62.300 0.056 0.000 0.882 180 V CB 2.110 33.974 31.823 0.068 0.000 1.002 180 V HN 0.500 nan 8.190 nan 0.000 0.424 181 L N 6.267 127.462 121.223 -0.046 0.000 2.346 181 L HA 1.088 5.436 4.340 0.013 0.000 0.274 181 L C 0.472 177.267 176.870 -0.124 0.000 1.007 181 L CA 1.040 55.847 54.840 -0.055 0.000 0.818 181 L CB 1.618 43.666 42.059 -0.018 0.000 1.284 181 L HN 1.169 nan 8.230 nan 0.000 0.424 182 G N 0.979 109.728 108.800 -0.085 0.000 2.462 182 G HA2 -0.101 3.867 3.960 0.013 0.000 0.685 182 G HA3 -0.101 3.867 3.960 0.013 0.000 0.685 182 G C 0.309 175.165 174.900 -0.074 0.000 1.295 182 G CA -0.185 44.859 45.100 -0.094 0.000 0.941 182 G HN 0.808 nan 8.290 nan 0.000 0.554 183 T N -1.751 112.769 114.554 -0.057 0.000 3.148 183 T HA 0.434 4.791 4.350 0.013 0.000 0.253 183 T C 1.372 176.055 174.700 -0.029 0.000 1.134 183 T CA 1.428 63.498 62.100 -0.050 0.000 1.051 183 T CB -0.053 68.798 68.868 -0.027 0.000 0.959 183 T HN 0.873 nan 8.240 nan 0.000 0.525 184 S N 1.467 117.152 115.700 -0.025 0.000 2.641 184 S HA 0.657 5.134 4.470 0.013 0.000 0.261 184 S C 0.596 175.185 174.600 -0.019 0.000 1.257 184 S CA -0.609 57.581 58.200 -0.016 0.000 0.983 184 S CB 0.418 63.610 63.200 -0.013 0.000 0.990 184 S HN 0.693 nan 8.310 nan 0.000 0.572 185 A N 0.740 123.551 122.820 -0.015 0.000 2.450 185 A HA 0.295 4.623 4.320 0.013 0.000 0.255 185 A C 0.221 177.794 177.584 -0.019 0.000 1.096 185 A CA -0.363 51.662 52.037 -0.019 0.000 0.778 185 A CB -0.097 18.892 19.000 -0.019 0.000 1.031 185 A HN 0.772 nan 8.150 nan 0.000 0.494 186 D N 1.572 121.959 120.400 -0.022 0.000 2.441 186 D HA 0.023 4.671 4.640 0.013 0.000 0.210 186 D C 0.485 176.774 176.300 -0.018 0.000 1.102 186 D CA 0.025 54.017 54.000 -0.013 0.000 0.840 186 D CB 0.077 40.873 40.800 -0.007 0.000 0.990 186 D HN 0.706 nan 8.370 nan 0.000 0.505 187 N N 1.475 120.150 118.700 -0.041 0.000 1.194 187 N HA -0.274 4.474 4.740 0.013 0.000 0.131 187 N C 0.179 175.644 175.510 -0.075 0.000 0.688 187 N CA 1.136 54.149 53.050 -0.062 0.000 0.927 187 N CB -0.806 37.659 38.487 -0.038 0.000 1.224 187 N HN 0.202 nan 8.380 nan 0.000 0.529 188 R N 1.257 121.739 120.500 -0.030 0.000 2.288 188 R HA 0.478 4.826 4.340 0.013 0.000 0.330 188 R C -0.676 175.671 176.300 0.079 0.000 1.069 188 R CA -0.129 55.986 56.100 0.025 0.000 0.941 188 R CB 0.606 30.953 30.300 0.079 0.000 0.998 188 R HN 0.202 nan 8.270 nan 0.000 0.452 189 V N 2.379 122.362 119.914 0.115 0.000 2.760 189 V HA 0.381 4.508 4.120 0.013 0.000 0.309 189 V C -0.318 175.911 176.094 0.226 0.000 1.077 189 V CA -0.776 61.616 62.300 0.154 0.000 0.910 189 V CB 2.558 34.450 31.823 0.116 0.000 1.008 189 V HN 0.717 nan 8.190 nan 0.000 0.424 190 T N 5.455 120.158 114.554 0.249 0.000 2.881 190 T HA 0.660 5.018 4.350 0.013 0.000 0.291 190 T C -0.609 174.297 174.700 0.344 0.000 0.990 190 T CA -0.139 62.124 62.100 0.273 0.000 0.976 190 T CB 1.027 70.004 68.868 0.181 0.000 0.970 190 T HN 0.424 nan 8.240 nan 0.000 0.438 191 I N 3.816 124.533 120.570 0.244 0.000 2.382 191 I HA 0.475 4.652 4.170 0.013 0.000 0.285 191 I C 0.152 176.336 176.117 0.112 0.000 1.007 191 I CA -0.415 60.998 61.300 0.188 0.000 1.142 191 I CB 1.277 39.377 38.000 0.166 0.000 1.289 191 I HN 0.655 nan 8.210 nan 0.000 0.453 192 S N 3.554 119.302 115.700 0.080 0.000 2.569 192 S HA 0.559 5.036 4.470 0.013 0.000 0.280 192 S C -0.390 174.076 174.600 -0.224 0.000 1.111 192 S CA -0.710 57.392 58.200 -0.163 0.000 0.887 192 S CB 1.091 64.201 63.200 -0.151 0.000 1.095 192 S HN 0.565 nan 8.310 nan 0.000 0.476 193 Y N -0.674 119.566 120.300 -0.098 0.000 3.152 193 Y HA -0.204 4.353 4.550 0.012 0.000 0.212 193 Y C 0.558 176.262 175.900 -0.327 0.000 1.198 193 Y CA 0.586 58.519 58.100 -0.277 0.000 1.220 193 Y CB -2.697 35.411 38.460 -0.586 0.000 1.326 193 Y HN 0.682 nan 8.280 nan 0.000 0.562 194 S N -0.174 115.458 115.700 -0.114 0.000 2.681 194 S HA 0.774 5.251 4.470 0.013 0.000 0.299 194 S C -0.435 174.141 174.600 -0.041 0.000 1.113 194 S CA -0.899 57.270 58.200 -0.052 0.000 1.013 194 S CB 2.146 65.341 63.200 -0.008 0.000 1.076 194 S HN 0.263 nan 8.310 nan 0.000 0.534 195 L N 2.650 123.877 121.223 0.006 0.000 2.319 195 L HA 0.568 4.915 4.340 0.013 0.000 0.281 195 L C -1.418 175.480 176.870 0.046 0.000 1.005 195 L CA -0.294 54.547 54.840 0.002 0.000 0.828 195 L CB 0.732 42.788 42.059 -0.005 0.000 1.227 195 L HN 0.464 nan 8.230 nan 0.000 0.415 196 I N 4.496 125.118 120.570 0.086 0.000 2.310 196 I HA 0.227 4.405 4.170 0.013 0.000 0.287 196 I C -0.195 175.959 176.117 0.062 0.000 1.073 196 I CA -0.303 61.096 61.300 0.164 0.000 1.216 196 I CB 0.622 38.770 38.000 0.246 0.000 1.415 196 I HN 0.601 nan 8.210 nan 0.000 0.480 197 D N 4.812 125.257 120.400 0.075 0.000 2.352 197 D HA 0.231 4.879 4.640 0.013 0.000 0.245 197 D C 1.282 177.567 176.300 -0.024 0.000 1.224 197 D CA -0.083 53.937 54.000 0.033 0.000 0.879 197 D CB 1.271 42.093 40.800 0.036 0.000 1.057 197 D HN 0.660 nan 8.370 nan 0.000 0.491 198 G N 3.742 112.438 108.800 -0.173 0.000 2.985 198 G HA2 -0.060 3.908 3.960 0.013 0.000 0.209 198 G HA3 -0.060 3.908 3.960 0.013 0.000 0.209 198 G C 0.713 175.464 174.900 -0.248 0.000 1.165 198 G CA -0.330 44.622 45.100 -0.246 0.000 0.776 198 G HN 0.368 nan 8.290 nan 0.000 0.541 199 R N 0.865 121.210 120.500 -0.259 0.000 2.370 199 R HA 0.433 4.781 4.340 0.013 0.000 0.309 199 R C -0.421 175.785 176.300 -0.157 0.000 1.059 199 R CA 0.228 56.173 56.100 -0.259 0.000 0.981 199 R CB 0.824 30.999 30.300 -0.208 0.000 0.972 199 R HN 0.147 nan 8.270 nan 0.000 0.437 200 S N 0.556 116.166 115.700 -0.151 0.000 2.550 200 S HA 0.136 4.614 4.470 0.013 0.000 0.270 200 S C -0.105 174.378 174.600 -0.195 0.000 1.145 200 S CA -0.876 57.253 58.200 -0.118 0.000 0.852 200 S CB 1.435 64.627 63.200 -0.012 0.000 1.119 200 S HN 0.599 nan 8.310 nan 0.000 0.465 201 D N 0.937 121.126 120.400 -0.352 0.000 2.269 201 D HA 0.052 4.699 4.640 0.013 0.000 0.208 201 D C -0.457 175.419 176.300 -0.708 0.000 0.963 201 D CA 1.445 55.076 54.000 -0.615 0.000 0.864 201 D CB 0.073 40.309 40.800 -0.940 0.000 0.936 201 D HN 0.507 nan 8.370 nan 0.000 0.505 202 Y N -0.233 120.056 120.300 -0.019 0.000 2.376 202 Y HA 0.428 4.985 4.550 0.012 0.000 0.340 202 Y C 0.173 176.074 175.900 0.001 0.000 0.965 202 Y CA -1.070 57.021 58.100 -0.015 0.000 1.078 202 Y CB 2.053 40.486 38.460 -0.044 0.000 1.193 202 Y HN -0.349 nan 8.280 nan 0.000 0.452 203 S N 1.041 116.801 115.700 0.100 0.000 2.541 203 S HA 0.717 5.195 4.470 0.013 0.000 0.280 203 S C 0.447 174.968 174.600 -0.132 0.000 1.112 203 S CA -0.088 58.102 58.200 -0.016 0.000 0.925 203 S CB 1.503 64.675 63.200 -0.048 0.000 1.067 203 S HN 0.876 nan 8.310 nan 0.000 0.479 204 A N 2.333 124.926 122.820 -0.377 0.000 2.121 204 A HA 0.092 4.419 4.320 0.013 0.000 0.218 204 A C 1.617 178.776 177.584 -0.708 0.000 1.154 204 A CA 1.709 53.231 52.037 -0.858 0.000 0.679 204 A CB -0.903 17.225 19.000 -1.454 0.000 0.795 204 A HN 1.163 nan 8.150 nan 0.000 0.458 205 T N -5.161 109.132 114.554 -0.434 0.000 3.134 205 T HA 0.226 4.583 4.350 0.013 0.000 0.260 205 T C 0.593 175.217 174.700 -0.127 0.000 1.027 205 T CA 0.289 62.218 62.100 -0.285 0.000 0.913 205 T CB -1.302 67.408 68.868 -0.263 0.000 1.046 205 T HN 0.698 nan 8.240 nan 0.000 0.553 206 c N 3.273 121.826 118.600 -0.077 0.000 4.056 206 c HA -0.140 4.438 4.570 0.013 0.000 0.298 206 c C 1.076 175.160 174.090 -0.009 0.000 1.456 206 c CA 0.785 57.110 56.329 -0.005 0.000 2.037 206 c CB -2.976 39.554 42.510 0.033 0.000 1.295 206 c HN 0.967 nan 8.230 nan 0.000 0.733 207 N N -1.092 117.599 118.700 -0.015 0.000 2.305 207 N HA 0.385 5.133 4.740 0.013 0.000 0.248 207 N C 0.873 176.458 175.510 0.125 0.000 1.290 207 N CA 0.539 53.606 53.050 0.027 0.000 0.873 207 N CB 0.042 38.509 38.487 -0.034 0.000 1.261 207 N HN 1.204 nan 8.380 nan 0.000 0.504 208 G N 0.031 108.849 108.800 0.030 0.000 2.168 208 G HA2 -0.298 3.669 3.960 0.013 0.000 0.263 208 G HA3 -0.298 3.669 3.960 0.013 0.000 0.263 208 G C -0.710 174.110 174.900 -0.133 0.000 0.977 208 G CA 0.590 45.659 45.100 -0.052 0.000 0.659 208 G HN 0.649 nan 8.290 nan 0.000 0.533 209 H N -0.415 118.555 119.070 -0.166 0.000 2.466 209 H HA 0.529 5.092 4.556 0.013 0.000 0.338 209 H C 0.203 175.407 175.328 -0.206 0.000 1.091 209 H CA -0.689 55.226 56.048 -0.222 0.000 1.207 209 H CB 0.821 30.428 29.762 -0.259 0.000 1.466 209 H HN 0.341 nan 8.280 nan 0.000 0.493 210 H N 2.865 121.790 119.070 -0.241 0.000 2.722 210 H HA -0.072 4.492 4.556 0.013 0.000 0.328 210 H C -0.088 175.001 175.328 -0.399 0.000 1.067 210 H CA 0.432 56.323 56.048 -0.261 0.000 1.447 210 H CB 0.722 30.327 29.762 -0.263 0.000 1.469 210 H HN 0.792 nan 8.280 nan 0.000 0.544 211 Y N 4.948 124.596 120.300 -1.087 0.000 2.476 211 Y HA 0.024 4.582 4.550 0.013 0.000 0.283 211 Y C 0.051 175.204 175.900 -1.245 0.000 1.109 211 Y CA 0.055 57.402 58.100 -1.255 0.000 1.246 211 Y CB 0.476 37.958 38.460 -1.630 0.000 1.068 211 Y HN 0.545 nan 8.280 nan 0.000 0.552 212 W N 1.017 121.852 121.300 -0.776 0.000 2.060 212 W HA 0.515 5.182 4.660 0.012 0.000 0.347 212 W C 0.940 177.329 176.519 -0.217 0.000 0.831 212 W CA -0.433 56.638 57.345 -0.457 0.000 1.590 212 W CB -0.024 29.237 29.460 -0.333 0.000 1.737 212 W HN 0.047 nan 8.180 nan 0.000 0.329 213 G N 0.714 109.397 108.800 -0.195 0.000 2.629 213 G HA2 0.135 4.102 3.960 0.013 0.000 0.213 213 G HA3 0.135 4.102 3.960 0.013 0.000 0.213 213 G C -0.211 174.657 174.900 -0.054 0.000 1.425 213 G CA 0.470 45.458 45.100 -0.187 0.000 0.929 213 G HN 0.079 nan 8.290 nan 0.000 0.527 214 V N 0.232 120.087 119.914 -0.099 0.000 2.444 214 V HA 0.411 4.538 4.120 0.013 0.000 0.294 214 V C -1.553 174.591 176.094 0.084 0.000 1.022 214 V CA -0.831 61.464 62.300 -0.008 0.000 0.850 214 V CB 1.580 33.336 31.823 -0.111 0.000 0.992 214 V HN 0.408 nan 8.190 nan 0.000 0.426 215 Y N 6.242 126.540 120.300 -0.003 0.000 2.388 215 Y HA 0.601 5.158 4.550 0.012 0.000 0.328 215 Y C -0.643 175.280 175.900 0.038 0.000 0.963 215 Y CA -1.873 56.239 58.100 0.021 0.000 1.240 215 Y CB 1.496 39.981 38.460 0.041 0.000 1.118 215 Y HN 0.527 nan 8.280 nan 0.000 0.484 216 L N 6.416 127.769 121.223 0.217 0.000 2.287 216 L HA 0.300 4.647 4.340 0.013 0.000 0.280 216 L C 0.018 176.884 176.870 -0.007 0.000 1.055 216 L CA -0.139 54.741 54.840 0.066 0.000 0.863 216 L CB 0.675 42.804 42.059 0.115 0.000 1.245 216 L HN 0.485 nan 8.230 nan 0.000 0.432 217 D N 1.894 122.164 120.400 -0.216 0.000 2.623 217 D HA 0.185 4.832 4.640 0.013 0.000 0.252 217 D C 0.755 176.982 176.300 -0.122 0.000 1.294 217 D CA -0.205 53.657 54.000 -0.230 0.000 0.824 217 D CB 0.790 41.203 40.800 -0.645 0.000 1.070 217 D HN 0.477 nan 8.370 nan 0.000 0.487 218 G N -0.676 108.084 108.800 -0.066 0.000 2.572 218 G HA2 0.307 4.274 3.960 0.013 0.000 0.261 218 G HA3 0.307 4.274 3.960 0.013 0.000 0.261 218 G C 1.051 175.944 174.900 -0.012 0.000 1.197 218 G CA -0.052 45.024 45.100 -0.039 0.000 0.870 218 G HN 0.149 nan 8.290 nan 0.000 0.548 219 S N -1.271 114.423 115.700 -0.010 0.000 2.548 219 S HA 0.115 4.593 4.470 0.013 0.000 0.215 219 S C 0.726 175.327 174.600 0.002 0.000 0.976 219 S CA 0.093 58.295 58.200 0.004 0.000 0.908 219 S CB 0.125 63.327 63.200 0.003 0.000 0.781 219 S HN 0.547 nan 8.310 nan 0.000 0.519 220 N N 1.051 119.742 118.700 -0.015 0.000 3.029 220 N HA 0.260 5.008 4.740 0.013 0.000 0.198 220 N C -2.639 172.833 175.510 -0.064 0.000 1.444 220 N CA -0.088 52.940 53.050 -0.036 0.000 0.784 220 N CB 0.637 39.102 38.487 -0.037 0.000 1.539 220 N HN 0.036 nan 8.380 nan 0.000 0.582 221 D N 1.015 121.373 120.400 -0.070 0.000 2.342 221 D HA 0.520 5.167 4.640 0.013 0.000 0.243 221 D C -0.342 175.828 176.300 -0.216 0.000 1.019 221 D CA -0.057 53.880 54.000 -0.106 0.000 0.864 221 D CB 1.702 42.474 40.800 -0.045 0.000 1.315 221 D HN 0.238 nan 8.370 nan 0.000 0.468 222 M N 1.537 120.928 119.600 -0.349 0.000 2.035 222 M HA 0.348 4.836 4.480 0.013 0.000 0.286 222 M C -1.477 174.526 176.300 -0.496 0.000 0.907 222 M CA -0.610 54.197 55.300 -0.822 0.000 0.935 222 M CB 1.985 33.731 32.600 -1.422 0.000 1.557 222 M HN 0.004 nan 8.290 nan 0.000 0.426 223 V N 1.753 121.608 119.914 -0.097 0.000 2.459 223 V HA 0.551 4.679 4.120 0.013 0.000 0.295 223 V C 0.007 176.401 176.094 0.501 0.000 1.029 223 V CA -0.580 61.859 62.300 0.232 0.000 0.874 223 V CB 1.991 33.919 31.823 0.176 0.000 0.985 223 V HN 0.698 nan 8.190 nan 0.000 0.438 224 T N 6.087 120.935 114.554 0.491 0.000 2.749 224 T HA 0.555 4.912 4.350 0.013 0.000 0.287 224 T C -0.627 174.209 174.700 0.226 0.000 0.970 224 T CA -0.158 62.165 62.100 0.372 0.000 0.980 224 T CB 1.014 70.025 68.868 0.238 0.000 0.924 224 T HN 0.360 nan 8.240 nan 0.000 0.456 225 L N 4.595 125.927 121.223 0.182 0.000 2.337 225 L HA 0.546 4.894 4.340 0.013 0.000 0.269 225 L C -0.316 176.579 176.870 0.042 0.000 1.018 225 L CA -0.185 54.753 54.840 0.164 0.000 0.876 225 L CB 0.566 42.785 42.059 0.267 0.000 1.236 225 L HN 0.449 nan 8.230 nan 0.000 0.436 226 K N 2.902 123.255 120.400 -0.079 0.000 2.378 226 K HA 0.623 4.951 4.320 0.013 0.000 0.252 226 K C 0.709 177.057 176.600 -0.420 0.000 0.931 226 K CA -0.093 56.062 56.287 -0.221 0.000 0.794 226 K CB 1.656 34.005 32.500 -0.253 0.000 1.181 226 K HN 0.611 nan 8.250 nan 0.000 0.425 227 G N 2.610 111.245 108.800 -0.275 0.000 2.258 227 G HA2 -0.265 3.703 3.960 0.013 0.000 0.274 227 G HA3 -0.265 3.703 3.960 0.013 0.000 0.274 227 G C -0.362 174.448 174.900 -0.151 0.000 1.021 227 G CA 0.268 45.290 45.100 -0.131 0.000 0.798 227 G HN 0.698 nan 8.290 nan 0.000 0.507 228 N N -0.714 117.772 118.700 -0.357 0.000 2.463 228 N HA 0.440 5.187 4.740 0.013 0.000 0.270 228 N C -0.878 174.255 175.510 -0.628 0.000 1.205 228 N CA -0.296 52.440 53.050 -0.525 0.000 0.974 228 N CB 0.999 38.988 38.487 -0.830 0.000 1.197 228 N HN 0.103 nan 8.380 nan 0.000 0.504 229 Y N 1.635 121.547 120.300 -0.647 0.000 2.388 229 Y HA 0.372 4.930 4.550 0.012 0.000 0.328 229 Y C -1.437 174.243 175.900 -0.367 0.000 0.963 229 Y CA -1.682 56.157 58.100 -0.435 0.000 1.240 229 Y CB -0.208 38.130 38.460 -0.204 0.000 1.118 229 Y HN 0.271 nan 8.280 nan 0.000 0.484 230 F N 7.522 127.552 119.950 0.132 0.000 2.313 230 F HA 0.274 4.809 4.527 0.013 0.000 0.369 230 F C -0.675 175.309 175.800 0.306 0.000 1.109 230 F CA -1.173 56.860 58.000 0.055 0.000 1.132 230 F CB 0.148 39.070 39.000 -0.131 0.000 1.291 230 F HN 0.365 nan 8.300 nan 0.000 0.496 231 Y N 2.970 123.286 120.300 0.027 0.000 2.352 231 Y HA 0.360 4.918 4.550 0.013 0.000 0.339 231 Y C 0.581 176.408 175.900 -0.122 0.000 0.992 231 Y CA -1.849 56.210 58.100 -0.069 0.000 1.100 231 Y CB 1.025 39.141 38.460 -0.574 0.000 1.192 231 Y HN 0.669 nan 8.280 nan 0.000 0.458 232 N N 2.827 121.242 118.700 -0.476 0.000 2.738 232 N HA -0.221 4.527 4.740 0.013 0.000 0.249 232 N C -1.871 173.315 175.510 -0.539 0.000 1.047 232 N CA 0.920 53.561 53.050 -0.682 0.000 0.707 232 N CB -0.984 36.821 38.487 -1.136 0.000 0.937 232 N HN 0.588 nan 8.380 nan 0.000 0.545 233 L N -0.907 119.856 121.223 -0.766 0.000 2.331 233 L HA 0.619 4.966 4.340 0.013 0.000 0.268 233 L C 1.407 177.842 176.870 -0.726 0.000 1.015 233 L CA -0.031 54.312 54.840 -0.828 0.000 0.807 233 L CB 1.673 43.089 42.059 -1.071 0.000 1.293 233 L HN 0.248 nan 8.230 nan 0.000 0.451 234 S N -2.052 113.298 115.700 -0.584 0.000 2.733 234 S HA 0.623 5.101 4.470 0.013 0.000 0.247 234 S C 0.209 174.387 174.600 -0.704 0.000 1.043 234 S CA 0.146 58.074 58.200 -0.454 0.000 1.066 234 S CB 0.607 63.646 63.200 -0.268 0.000 1.045 234 S HN 0.889 nan 8.310 nan 0.000 0.586 235 G N 0.740 108.929 108.800 -1.019 0.000 2.495 235 G HA2 0.509 4.476 3.960 0.013 0.000 0.294 235 G HA3 0.509 4.476 3.960 0.013 0.000 0.294 235 G C -1.247 173.013 174.900 -1.067 0.000 1.397 235 G CA -1.060 43.127 45.100 -1.520 0.000 0.790 235 G HN 0.137 nan 8.290 nan 0.000 0.486 236 R N -1.442 118.581 120.500 -0.795 0.000 3.109 236 R HA -0.203 4.145 4.340 0.013 0.000 0.241 236 R C -0.052 176.034 176.300 -0.356 0.000 0.882 236 R CA 1.069 56.892 56.100 -0.462 0.000 0.604 236 R CB -0.955 29.044 30.300 -0.503 0.000 1.040 236 R HN 0.450 nan 8.270 nan 0.000 0.480 237 M N 0.766 120.204 119.600 -0.270 0.000 2.400 237 M HA 0.333 4.821 4.480 0.013 0.000 0.241 237 M C -2.630 173.488 176.300 -0.303 0.000 1.158 237 M CA -2.236 52.903 55.300 -0.268 0.000 0.613 237 M CB 1.382 33.878 32.600 -0.174 0.000 1.615 237 M HN -0.079 nan 8.290 nan 0.000 0.371 238 P HA 0.437 nan 4.420 nan 0.000 0.289 238 P C -1.615 175.640 177.300 -0.076 0.000 1.302 238 P CA -0.658 62.291 63.100 -0.252 0.000 0.923 238 P CB 1.901 33.481 31.700 -0.200 0.000 1.238 239 K N 1.259 121.663 120.400 0.006 0.000 2.253 239 K HA 0.446 4.774 4.320 0.013 0.000 0.277 239 K C -1.169 175.564 176.600 0.222 0.000 1.053 239 K CA -0.590 55.742 56.287 0.075 0.000 0.892 239 K CB 0.440 32.888 32.500 -0.087 0.000 1.102 239 K HN 0.204 nan 8.250 nan 0.000 0.469 240 V N 5.051 125.094 119.914 0.215 0.000 2.487 240 V HA 0.447 4.574 4.120 0.013 0.000 0.298 240 V C -0.476 175.723 176.094 0.174 0.000 1.028 240 V CA -0.661 61.768 62.300 0.214 0.000 0.860 240 V CB 1.063 33.023 31.823 0.228 0.000 0.991 240 V HN 1.019 nan 8.190 nan 0.000 0.427 241 Q N 3.311 123.206 119.800 0.157 0.000 2.819 241 Q HA 0.735 5.082 4.340 0.013 0.000 0.335 241 Q C 0.331 176.379 176.000 0.080 0.000 0.779 241 Q CA -0.324 55.543 55.803 0.107 0.000 0.848 241 Q CB 1.353 30.177 28.738 0.144 0.000 1.332 241 Q HN 1.363 nan 8.270 nan 0.000 0.505 242 G N 1.654 110.492 108.800 0.064 0.000 3.226 242 G HA2 -0.299 3.668 3.960 0.013 0.000 0.270 242 G HA3 -0.299 3.668 3.960 0.013 0.000 0.270 242 G C -0.290 174.653 174.900 0.070 0.000 1.592 242 G CA 0.456 45.588 45.100 0.054 0.000 1.055 242 G HN 1.040 nan 8.290 nan 0.000 0.582 243 N N 0.857 119.610 118.700 0.088 0.000 2.785 243 N HA 0.464 5.211 4.740 0.013 0.000 0.224 243 N C -1.136 174.450 175.510 0.127 0.000 1.448 243 N CA 0.575 53.715 53.050 0.150 0.000 0.748 243 N CB 0.705 39.253 38.487 0.101 0.000 1.385 243 N HN 0.638 nan 8.380 nan 0.000 0.538 244 T N 1.418 116.077 114.554 0.174 0.000 2.812 244 T HA 0.408 4.766 4.350 0.013 0.000 0.282 244 T C -0.839 173.990 174.700 0.215 0.000 0.990 244 T CA -0.452 61.727 62.100 0.131 0.000 0.960 244 T CB 1.364 70.298 68.868 0.109 0.000 0.948 244 T HN 0.268 nan 8.240 nan 0.000 0.438 245 L N 4.914 126.184 121.223 0.078 0.000 2.257 245 L HA 0.713 5.061 4.340 0.013 0.000 0.290 245 L C -1.162 175.797 176.870 0.148 0.000 1.044 245 L CA -0.793 54.094 54.840 0.078 0.000 0.810 245 L CB 0.618 42.556 42.059 -0.202 0.000 1.193 245 L HN 0.561 nan 8.230 nan 0.000 0.425 246 L N 5.591 127.005 121.223 0.318 0.000 2.313 246 L HA 0.450 4.797 4.340 0.013 0.000 0.283 246 L C -0.993 176.241 176.870 0.606 0.000 1.013 246 L CA -0.117 54.973 54.840 0.416 0.000 0.816 246 L CB 1.129 43.416 42.059 0.379 0.000 1.236 246 L HN 0.743 nan 8.230 nan 0.000 0.419 247 H N 5.183 124.578 119.070 0.542 0.000 2.690 247 H HA 0.628 5.191 4.556 0.011 0.000 0.280 247 H C -0.987 174.578 175.328 0.396 0.000 1.138 247 H CA -0.736 55.639 56.048 0.544 0.000 1.241 247 H CB 1.067 31.181 29.762 0.588 0.000 1.394 247 H HN 0.861 nan 8.280 nan 0.000 0.489 248 A N 6.132 129.191 122.820 0.399 0.000 2.391 248 A HA 0.429 4.757 4.320 0.013 0.000 0.316 248 A C -0.501 177.182 177.584 0.165 0.000 1.381 248 A CA -0.522 51.715 52.037 0.334 0.000 0.998 248 A CB -0.151 19.207 19.000 0.598 0.000 1.147 248 A HN 0.431 nan 8.150 nan 0.000 0.545 249 V N 1.356 121.244 119.914 -0.043 0.000 2.604 249 V HA 0.403 4.530 4.120 0.013 0.000 0.305 249 V C 0.362 176.432 176.094 -0.039 0.000 1.043 249 V CA -1.153 61.089 62.300 -0.096 0.000 0.888 249 V CB 0.935 32.565 31.823 -0.321 0.000 0.995 249 V HN 0.966 nan 8.190 nan 0.000 0.429 250 N N 2.288 120.984 118.700 -0.007 0.000 2.707 250 N HA -0.194 4.553 4.740 0.013 0.000 0.253 250 N C -0.135 175.358 175.510 -0.027 0.000 0.998 250 N CA 0.515 53.559 53.050 -0.010 0.000 0.751 250 N CB -0.757 37.728 38.487 -0.003 0.000 0.920 250 N HN 0.832 nan 8.380 nan 0.000 0.539 251 N N 0.541 119.233 118.700 -0.013 0.000 2.472 251 N HA 0.483 5.231 4.740 0.013 0.000 0.289 251 N C -0.656 174.769 175.510 -0.141 0.000 1.156 251 N CA -0.529 52.431 53.050 -0.150 0.000 0.940 251 N CB 1.722 40.135 38.487 -0.123 0.000 1.200 251 N HN 0.064 nan 8.380 nan 0.000 0.511 252 L N 1.689 122.755 121.223 -0.261 0.000 2.305 252 L HA 0.538 4.886 4.340 0.013 0.000 0.284 252 L C -1.560 175.284 176.870 -0.043 0.000 1.013 252 L CA -0.342 54.414 54.840 -0.139 0.000 0.819 252 L CB 0.193 42.110 42.059 -0.237 0.000 1.227 252 L HN 0.293 nan 8.230 nan 0.000 0.417 253 F N 4.887 124.782 119.950 -0.091 0.000 2.411 253 F HA 0.476 5.011 4.527 0.013 0.000 0.352 253 F C 0.072 175.917 175.800 0.076 0.000 1.123 253 F CA -0.321 57.655 58.000 -0.041 0.000 1.044 253 F CB 0.874 39.672 39.000 -0.336 0.000 1.135 253 F HN 0.535 nan 8.300 nan 0.000 0.461 254 H N 3.415 122.714 119.070 0.382 0.000 2.759 254 H HA 0.286 4.850 4.556 0.013 0.000 0.354 254 H C -0.591 175.099 175.328 0.603 0.000 1.074 254 H CA -0.833 55.495 56.048 0.466 0.000 1.226 254 H CB 0.969 31.108 29.762 0.627 0.000 1.648 254 H HN 0.808 nan 8.280 nan 0.000 0.529 255 N N 3.478 122.411 118.700 0.388 0.000 2.648 255 N HA -0.212 4.535 4.740 0.013 0.000 0.265 255 N C -1.595 174.233 175.510 0.531 0.000 1.100 255 N CA 0.132 53.332 53.050 0.249 0.000 0.715 255 N CB -0.580 37.816 38.487 -0.151 0.000 0.881 255 N HN 0.249 nan 8.380 nan 0.000 0.548 256 F N 0.954 121.000 119.950 0.160 0.000 2.332 256 F HA 0.216 4.750 4.527 0.012 0.000 0.368 256 F C 0.684 176.459 175.800 -0.042 0.000 1.110 256 F CA -1.549 56.512 58.000 0.103 0.000 1.087 256 F CB 1.067 40.146 39.000 0.131 0.000 1.235 256 F HN 0.043 nan 8.300 nan 0.000 0.470 257 D N 2.561 122.849 120.400 -0.188 0.000 2.564 257 D HA 0.515 5.162 4.640 0.013 0.000 0.226 257 D C 0.472 176.637 176.300 -0.225 0.000 1.149 257 D CA 0.351 54.177 54.000 -0.290 0.000 0.994 257 D CB -0.126 40.300 40.800 -0.624 0.000 1.029 257 D HN 0.724 nan 8.370 nan 0.000 0.517 258 G N 1.760 110.539 108.800 -0.035 0.000 2.553 258 G HA2 0.094 4.062 3.960 0.013 0.000 0.106 258 G HA3 0.094 4.062 3.960 0.013 0.000 0.106 258 G C -1.073 173.913 174.900 0.144 0.000 1.126 258 G CA -0.388 44.713 45.100 0.002 0.000 1.075 258 G HN 0.494 nan 8.290 nan 0.000 0.472 259 H N -0.364 118.757 119.070 0.084 0.000 2.907 259 H HA 0.877 5.441 4.556 0.012 0.000 0.361 259 H C 0.458 175.938 175.328 0.254 0.000 1.194 259 H CA -0.114 56.022 56.048 0.147 0.000 1.152 259 H CB 1.545 31.346 29.762 0.064 0.000 1.867 259 H HN 1.031 nan 8.280 nan 0.000 0.561 260 A N 1.319 124.403 122.820 0.440 0.000 2.453 260 A HA 0.290 4.617 4.320 0.013 0.000 0.225 260 A C -0.059 177.673 177.584 0.248 0.000 2.127 260 A CA -0.267 52.021 52.037 0.418 0.000 0.864 260 A CB -0.503 18.721 19.000 0.374 0.000 1.440 260 A HN 0.377 nan 8.150 nan 0.000 0.566 261 F N 1.398 121.459 119.950 0.184 0.000 2.471 261 F HA 0.375 4.909 4.527 0.012 0.000 0.353 261 F C 0.461 176.320 175.800 0.098 0.000 1.113 261 F CA 0.615 58.694 58.000 0.130 0.000 1.262 261 F CB 0.562 39.606 39.000 0.074 0.000 1.146 261 F HN 0.311 nan 8.300 nan 0.000 0.578 262 E N 4.054 124.416 120.200 0.271 0.000 2.460 262 E HA 0.326 4.683 4.350 0.013 0.000 0.249 262 E C -1.099 175.598 176.600 0.161 0.000 0.962 262 E CA -0.229 56.255 56.400 0.140 0.000 0.787 262 E CB 1.323 31.071 29.700 0.080 0.000 1.341 262 E HN 0.432 nan 8.360 nan 0.000 0.407 263 I N 2.633 123.284 120.570 0.135 0.000 2.307 263 I HA 0.319 4.496 4.170 0.013 0.000 0.287 263 I C 0.831 176.980 176.117 0.054 0.000 1.054 263 I CA -0.450 60.917 61.300 0.112 0.000 1.218 263 I CB 1.043 39.096 38.000 0.088 0.000 1.398 263 I HN 0.413 nan 8.210 nan 0.000 0.475 264 G N 3.803 112.639 108.800 0.060 0.000 2.537 264 G HA2 0.325 4.293 3.960 0.013 0.000 0.297 264 G HA3 0.325 4.293 3.960 0.013 0.000 0.297 264 G C -0.219 174.675 174.900 -0.011 0.000 1.310 264 G CA -0.404 44.719 45.100 0.038 0.000 1.027 264 G HN 0.414 nan 8.290 nan 0.000 0.505 265 T N 0.022 114.572 114.554 -0.005 0.000 2.871 265 T HA 0.387 4.744 4.350 0.013 0.000 0.296 265 T C 1.418 176.080 174.700 -0.064 0.000 0.998 265 T CA 1.687 63.763 62.100 -0.040 0.000 1.162 265 T CB 0.571 69.438 68.868 -0.001 0.000 0.947 265 T HN 1.802 nan 8.240 nan 0.000 0.536 266 G N 2.528 111.219 108.800 -0.182 0.000 2.175 266 G HA2 -0.126 3.841 3.960 0.013 0.000 0.244 266 G HA3 -0.126 3.841 3.960 0.013 0.000 0.244 266 G C 0.330 175.061 174.900 -0.282 0.000 0.982 266 G CA -0.301 44.692 45.100 -0.179 0.000 0.641 266 G HN 1.123 nan 8.290 nan 0.000 0.527 267 G N -0.214 108.392 108.800 -0.323 0.000 2.335 267 G HA2 0.606 4.574 3.960 0.013 0.000 0.316 267 G HA3 0.606 4.574 3.960 0.013 0.000 0.316 267 G C -0.852 173.856 174.900 -0.320 0.000 1.129 267 G CA -0.738 44.269 45.100 -0.156 0.000 0.899 267 G HN 0.320 nan 8.290 nan 0.000 0.448 268 Y N 1.857 122.230 120.300 0.122 0.000 2.338 268 Y HA 0.450 5.008 4.550 0.013 0.000 0.328 268 Y C -0.069 175.952 175.900 0.200 0.000 0.965 268 Y CA -0.856 57.327 58.100 0.138 0.000 1.208 268 Y CB 2.288 40.811 38.460 0.104 0.000 1.132 268 Y HN 0.312 nan 8.280 nan 0.000 0.469 269 V N 5.292 125.399 119.914 0.322 0.000 2.495 269 V HA 0.368 4.496 4.120 0.013 0.000 0.298 269 V C -0.832 175.484 176.094 0.369 0.000 1.031 269 V CA -0.847 61.658 62.300 0.342 0.000 0.871 269 V CB 2.081 34.050 31.823 0.242 0.000 0.988 269 V HN 0.517 nan 8.190 nan 0.000 0.432 270 L N 5.248 126.758 121.223 0.478 0.000 2.318 270 L HA 0.821 5.168 4.340 0.013 0.000 0.277 270 L C -0.020 177.128 176.870 0.463 0.000 1.008 270 L CA -0.311 54.827 54.840 0.497 0.000 0.846 270 L CB 0.765 43.151 42.059 0.544 0.000 1.220 270 L HN 0.786 nan 8.230 nan 0.000 0.423 271 A N 5.833 128.845 122.820 0.319 0.000 2.287 271 A HA 0.745 5.072 4.320 0.013 0.000 0.317 271 A C -0.499 177.216 177.584 0.219 0.000 1.220 271 A CA -0.473 51.725 52.037 0.268 0.000 0.835 271 A CB 0.753 19.834 19.000 0.135 0.000 1.180 271 A HN 0.778 nan 8.150 nan 0.000 0.500 272 E N 1.153 121.483 120.200 0.218 0.000 2.366 272 E HA 0.581 4.939 4.350 0.013 0.000 0.278 272 E C 0.392 177.052 176.600 0.099 0.000 0.923 272 E CA -0.777 55.714 56.400 0.152 0.000 0.761 272 E CB 1.257 31.064 29.700 0.178 0.000 1.231 272 E HN 1.706 nan 8.360 nan 0.000 0.443 273 G N 2.253 111.088 108.800 0.058 0.000 2.187 273 G HA2 -0.293 3.675 3.960 0.013 0.000 0.261 273 G HA3 -0.293 3.675 3.960 0.013 0.000 0.261 273 G C -0.328 174.565 174.900 -0.011 0.000 1.000 273 G CA 0.450 45.563 45.100 0.021 0.000 0.718 273 G HN 0.584 nan 8.290 nan 0.000 0.519 274 N N -0.831 117.855 118.700 -0.024 0.000 2.493 274 N HA 0.514 5.261 4.740 0.013 0.000 0.275 274 N C -0.177 175.153 175.510 -0.300 0.000 1.186 274 N CA -0.149 52.825 53.050 -0.127 0.000 0.978 274 N CB 1.935 40.332 38.487 -0.151 0.000 1.184 274 N HN 0.039 nan 8.380 nan 0.000 0.487 275 V N 1.975 121.671 119.914 -0.364 0.000 2.487 275 V HA 0.421 4.548 4.120 0.013 0.000 0.298 275 V C -0.982 174.843 176.094 -0.448 0.000 1.028 275 V CA -0.620 61.489 62.300 -0.318 0.000 0.860 275 V CB 0.781 32.506 31.823 -0.163 0.000 0.991 275 V HN 0.436 nan 8.190 nan 0.000 0.427 276 F N 3.415 123.278 119.950 -0.146 0.000 2.375 276 F HA 0.636 5.171 4.527 0.013 0.000 0.361 276 F C 0.149 175.965 175.800 0.027 0.000 1.117 276 F CA -0.486 57.476 58.000 -0.064 0.000 1.037 276 F CB 1.736 40.642 39.000 -0.158 0.000 1.192 276 F HN 0.382 nan 8.300 nan 0.000 0.452 277 Q N 3.091 123.020 119.800 0.215 0.000 2.327 277 Q HA 0.344 4.691 4.340 0.013 0.000 0.270 277 Q C -0.659 175.541 176.000 0.334 0.000 1.022 277 Q CA -0.355 55.583 55.803 0.226 0.000 0.773 277 Q CB 0.872 29.676 28.738 0.109 0.000 1.251 277 Q HN 0.560 nan 8.270 nan 0.000 0.457 278 D N 2.075 122.636 120.400 0.269 0.000 2.699 278 D HA -0.131 4.517 4.640 0.013 0.000 0.239 278 D C -1.121 175.321 176.300 0.237 0.000 1.136 278 D CA 0.678 54.826 54.000 0.246 0.000 0.668 278 D CB -1.169 39.797 40.800 0.277 0.000 1.060 278 D HN 0.258 nan 8.370 nan 0.000 0.429 279 V N 1.623 121.657 119.914 0.201 0.000 2.311 279 V HA 0.132 4.259 4.120 0.013 0.000 0.275 279 V C 1.401 177.583 176.094 0.146 0.000 1.022 279 V CA -0.791 61.606 62.300 0.163 0.000 0.830 279 V CB 1.709 33.566 31.823 0.056 0.000 1.012 279 V HN 0.047 nan 8.190 nan 0.000 0.452 280 N N 3.489 122.280 118.700 0.152 0.000 2.007 280 N HA -0.112 4.636 4.740 0.013 0.000 0.197 280 N C 0.486 176.043 175.510 0.078 0.000 1.050 280 N CA 1.367 54.477 53.050 0.100 0.000 0.856 280 N CB 0.028 38.564 38.487 0.082 0.000 1.050 280 N HN 0.478 nan 8.380 nan 0.000 0.423 281 V N 1.223 121.204 119.914 0.112 0.000 2.350 281 V HA 0.177 4.305 4.120 0.013 0.000 0.285 281 V C 1.144 177.293 176.094 0.093 0.000 1.014 281 V CA -0.367 61.981 62.300 0.080 0.000 0.831 281 V CB 2.068 33.953 31.823 0.103 0.000 1.000 281 V HN -0.102 nan 8.190 nan 0.000 0.433 282 V N 4.922 124.822 119.914 -0.024 0.000 2.379 282 V HA 0.022 4.149 4.120 0.013 0.000 0.245 282 V C 0.679 176.787 176.094 0.022 0.000 1.044 282 V CA 1.537 63.763 62.300 -0.123 0.000 1.036 282 V CB 0.583 32.152 31.823 -0.425 0.000 0.664 282 V HN 0.562 nan 8.190 nan 0.000 0.453 283 V N 0.034 119.940 119.914 -0.013 0.000 2.733 283 V HA 0.443 4.570 4.120 0.013 0.000 0.306 283 V C -0.989 175.095 176.094 -0.018 0.000 1.084 283 V CA -0.782 61.535 62.300 0.028 0.000 0.905 283 V CB 2.189 33.960 31.823 -0.086 0.000 1.010 283 V HN 0.241 nan 8.190 nan 0.000 0.424 284 E N 3.655 123.836 120.200 -0.032 0.000 2.290 284 E HA 0.362 4.720 4.350 0.013 0.000 0.277 284 E C -0.077 176.478 176.600 -0.074 0.000 1.035 284 E CA 0.082 56.412 56.400 -0.116 0.000 0.873 284 E CB 1.412 30.967 29.700 -0.242 0.000 1.029 284 E HN 0.891 nan 8.360 nan 0.000 0.419 285 T N 0.890 115.401 114.554 -0.072 0.000 2.885 285 T HA 0.619 4.976 4.350 0.013 0.000 0.285 285 T C -1.920 172.751 174.700 -0.048 0.000 1.019 285 T CA -1.611 60.455 62.100 -0.056 0.000 1.010 285 T CB 1.431 70.263 68.868 -0.060 0.000 1.022 285 T HN 0.200 nan 8.240 nan 0.000 0.466 286 P HA 0.445 nan 4.420 nan 0.000 0.275 286 P C -0.749 176.536 177.300 -0.026 0.000 1.228 286 P CA -0.606 62.476 63.100 -0.031 0.000 0.786 286 P CB 0.790 32.477 31.700 -0.022 0.000 0.927 287 I N 1.314 121.868 120.570 -0.026 0.000 2.395 287 I HA 0.003 4.180 4.170 0.013 0.000 0.289 287 I C 1.357 177.465 176.117 -0.015 0.000 1.023 287 I CA 0.087 61.375 61.300 -0.019 0.000 1.350 287 I CB 0.928 38.912 38.000 -0.027 0.000 1.409 287 I HN 0.348 nan 8.210 nan 0.000 0.507 288 S N 3.305 118.999 115.700 -0.010 0.000 2.503 288 S HA 0.161 4.639 4.470 0.013 0.000 0.215 288 S C 0.845 175.423 174.600 -0.037 0.000 1.003 288 S CA 0.152 58.344 58.200 -0.013 0.000 0.910 288 S CB 0.400 63.600 63.200 0.001 0.000 0.790 288 S HN 0.872 nan 8.310 nan 0.000 0.514 289 G N 0.639 109.408 108.800 -0.051 0.000 2.782 289 G HA2 0.558 4.526 3.960 0.013 0.000 0.201 289 G HA3 0.558 4.526 3.960 0.013 0.000 0.201 289 G C -0.816 174.032 174.900 -0.087 0.000 1.374 289 G CA -0.540 44.486 45.100 -0.122 0.000 1.039 289 G HN 0.243 nan 8.290 nan 0.000 0.576 290 Q N -1.027 118.713 119.800 -0.099 0.000 2.345 290 Q HA 0.633 4.980 4.340 0.013 0.000 0.268 290 Q C -1.676 174.376 176.000 0.086 0.000 1.054 290 Q CA -0.671 55.151 55.803 0.032 0.000 0.835 290 Q CB 2.768 31.589 28.738 0.139 0.000 1.339 290 Q HN 0.323 nan 8.270 nan 0.000 0.447 291 L N 1.721 123.002 121.223 0.098 0.000 2.464 291 L HA 0.574 4.922 4.340 0.013 0.000 0.266 291 L C -2.093 174.859 176.870 0.136 0.000 0.965 291 L CA -0.501 54.394 54.840 0.093 0.000 0.833 291 L CB 1.841 43.885 42.059 -0.024 0.000 1.296 291 L HN 0.618 nan 8.230 nan 0.000 0.405 292 F N 3.677 123.658 119.950 0.051 0.000 2.513 292 F HA 0.446 4.981 4.527 0.012 0.000 0.358 292 F C 0.387 176.202 175.800 0.024 0.000 1.118 292 F CA -0.137 57.886 58.000 0.038 0.000 1.037 292 F CB 1.640 40.674 39.000 0.057 0.000 1.276 292 F HN 0.587 nan 8.300 nan 0.000 0.446 293 S N 1.859 117.314 115.700 -0.408 0.000 2.622 293 S HA 0.127 4.605 4.470 0.013 0.000 0.236 293 S C 0.403 174.821 174.600 -0.304 0.000 0.956 293 S CA 0.163 58.212 58.200 -0.252 0.000 0.971 293 S CB -0.740 62.348 63.200 -0.186 0.000 0.782 293 S HN 0.673 nan 8.310 nan 0.000 0.468 294 S N 2.905 118.208 115.700 -0.661 0.000 3.524 294 S HA -0.075 4.402 4.470 0.013 0.000 0.377 294 S C -0.935 173.526 174.600 -0.232 0.000 0.949 294 S CA 0.705 58.686 58.200 -0.365 0.000 1.264 294 S CB -1.291 61.908 63.200 -0.002 0.000 0.918 294 S HN 0.671 nan 8.310 nan 0.000 0.517 295 P HA -0.080 nan 4.420 nan 0.000 0.218 295 P C 0.256 177.509 177.300 -0.080 0.000 1.148 295 P CA 2.048 65.047 63.100 -0.167 0.000 0.822 295 P CB -0.215 31.357 31.700 -0.213 0.000 0.784 296 D N -4.540 115.820 120.400 -0.066 0.000 2.648 296 D HA 0.451 5.098 4.640 0.013 0.000 0.244 296 D C 0.713 177.010 176.300 -0.006 0.000 1.244 296 D CA -0.561 53.425 54.000 -0.024 0.000 0.772 296 D CB 0.270 41.054 40.800 -0.027 0.000 1.379 296 D HN -0.129 nan 8.370 nan 0.000 0.428 297 A N 1.289 124.111 122.820 0.003 0.000 1.958 297 A HA -0.285 4.043 4.320 0.013 0.000 0.221 297 A C 1.706 179.296 177.584 0.010 0.000 1.178 297 A CA 2.176 54.218 52.037 0.008 0.000 0.642 297 A CB -1.094 17.910 19.000 0.007 0.000 0.816 297 A HN 0.630 nan 8.150 nan 0.000 0.453 298 N N -0.985 117.720 118.700 0.008 0.000 2.109 298 N HA -0.065 4.683 4.740 0.013 0.000 0.188 298 N C 1.699 177.224 175.510 0.024 0.000 1.034 298 N CA 1.894 54.950 53.050 0.010 0.000 0.846 298 N CB -0.375 38.115 38.487 0.006 0.000 1.010 298 N HN 0.429 nan 8.380 nan 0.000 0.425 299 T N 0.191 114.766 114.554 0.035 0.000 2.881 299 T HA -0.053 4.305 4.350 0.013 0.000 0.270 299 T C 1.250 176.043 174.700 0.156 0.000 1.068 299 T CA 0.931 63.083 62.100 0.086 0.000 1.131 299 T CB -0.410 68.496 68.868 0.063 0.000 0.871 299 T HN 0.359 nan 8.240 nan 0.000 0.479 300 N N 0.742 119.505 118.700 0.105 0.000 2.381 300 N HA -0.072 4.675 4.740 0.013 0.000 0.182 300 N C 1.865 177.380 175.510 0.008 0.000 1.025 300 N CA 0.351 53.464 53.050 0.105 0.000 0.888 300 N CB 0.016 38.535 38.487 0.054 0.000 0.965 300 N HN 0.313 nan 8.380 nan 0.000 0.438 301 Q N 0.842 120.642 119.800 -0.000 0.000 2.291 301 Q HA -0.071 4.276 4.340 0.013 0.000 0.205 301 Q C 1.556 177.517 176.000 -0.064 0.000 0.970 301 Q CA 0.796 56.580 55.803 -0.031 0.000 0.876 301 Q CB -0.063 28.666 28.738 -0.015 0.000 0.935 301 Q HN 0.552 nan 8.270 nan 0.000 0.455 302 Q N -0.507 119.255 119.800 -0.062 0.000 2.364 302 Q HA -0.103 4.244 4.340 0.013 0.000 0.209 302 Q C 1.923 177.787 176.000 -0.225 0.000 0.977 302 Q CA 0.843 56.579 55.803 -0.111 0.000 0.885 302 Q CB -0.105 28.580 28.738 -0.088 0.000 0.941 302 Q HN 0.430 nan 8.270 nan 0.000 0.464 303 c N 0.039 118.443 118.600 -0.326 0.000 2.468 303 c HA 0.068 4.646 4.570 0.013 0.000 0.277 303 c C 2.763 176.678 174.090 -0.291 0.000 1.400 303 c CA 0.235 56.224 56.329 -0.566 0.000 1.770 303 c CB -0.996 40.956 42.510 -0.931 0.000 1.905 303 c HN 0.565 nan 8.230 nan 0.000 0.519 304 A N 2.086 124.815 122.820 -0.151 0.000 1.892 304 A HA -0.246 4.081 4.320 0.013 0.000 0.218 304 A C 2.332 179.911 177.584 -0.008 0.000 1.188 304 A CA 2.691 54.698 52.037 -0.051 0.000 0.631 304 A CB -1.030 17.946 19.000 -0.041 0.000 0.822 304 A HN 0.715 nan 8.150 nan 0.000 0.447 305 S N -0.641 115.047 115.700 -0.021 0.000 2.400 305 S HA -0.134 4.343 4.470 0.013 0.000 0.232 305 S C 1.770 176.388 174.600 0.031 0.000 1.025 305 S CA 1.750 59.951 58.200 0.000 0.000 0.993 305 S CB -0.798 62.396 63.200 -0.010 0.000 0.808 305 S HN 1.242 nan 8.310 nan 0.000 0.478 306 V N -1.570 118.388 119.914 0.073 0.000 3.048 306 V HA 0.342 4.470 4.120 0.013 0.000 0.241 306 V C 1.738 177.938 176.094 0.177 0.000 1.129 306 V CA 0.295 62.670 62.300 0.125 0.000 1.128 306 V CB -0.594 31.320 31.823 0.152 0.000 0.849 306 V HN 0.316 nan 8.190 nan 0.000 0.475 307 F N 2.281 122.161 119.950 -0.117 0.000 2.293 307 F HA 0.489 5.024 4.527 0.014 0.000 0.297 307 F C 2.240 177.977 175.800 -0.104 0.000 1.089 307 F CA 1.021 58.935 58.000 -0.143 0.000 1.377 307 F CB -0.550 38.334 39.000 -0.194 0.000 1.051 307 F HN 0.428 nan 8.300 nan 0.000 0.511 308 G N 0.647 109.514 108.800 0.112 0.000 2.176 308 G HA2 -0.282 3.685 3.960 0.013 0.000 0.253 308 G HA3 -0.282 3.685 3.960 0.013 0.000 0.253 308 G C 0.331 175.253 174.900 0.037 0.000 0.979 308 G CA 0.195 45.320 45.100 0.041 0.000 0.641 308 G HN 0.610 nan 8.290 nan 0.000 0.530 309 R N -1.518 119.019 120.500 0.062 0.000 2.716 309 R HA 0.734 5.082 4.340 0.013 0.000 0.271 309 R C -0.496 175.797 176.300 -0.011 0.000 1.028 309 R CA -0.411 55.706 56.100 0.029 0.000 0.883 309 R CB 0.378 30.702 30.300 0.040 0.000 1.250 309 R HN 0.139 nan 8.270 nan 0.000 0.465 310 S N 0.170 115.851 115.700 -0.032 0.000 2.617 310 S HA 0.340 4.818 4.470 0.013 0.000 0.269 310 S C -0.011 174.542 174.600 -0.079 0.000 1.292 310 S CA -0.644 57.513 58.200 -0.072 0.000 1.010 310 S CB 0.899 64.078 63.200 -0.035 0.000 0.944 310 S HN 0.507 nan 8.310 nan 0.000 0.536 311 c N 2.538 121.068 118.600 -0.117 0.000 2.604 311 c HA 0.337 4.914 4.570 0.013 0.000 0.396 311 c C 0.497 174.596 174.090 0.015 0.000 1.282 311 c CA -0.726 55.565 56.329 -0.064 0.000 2.292 311 c CB 0.082 42.579 42.510 -0.022 0.000 2.633 311 c HN 0.661 nan 8.230 nan 0.000 0.620 312 Q N 1.561 121.386 119.800 0.042 0.000 2.222 312 Q HA 0.491 4.838 4.340 0.013 0.000 0.252 312 Q C -0.351 175.676 176.000 0.045 0.000 0.926 312 Q CA -0.297 55.529 55.803 0.039 0.000 0.899 312 Q CB 1.284 30.044 28.738 0.037 0.000 1.250 312 Q HN 0.609 nan 8.270 nan 0.000 0.441 313 L N 1.696 122.941 121.223 0.036 0.000 2.473 313 L HA 0.126 4.474 4.340 0.013 0.000 0.268 313 L C 0.667 177.556 176.870 0.033 0.000 1.215 313 L CA -0.072 54.793 54.840 0.042 0.000 0.823 313 L CB 0.256 42.343 42.059 0.047 0.000 1.099 313 L HN 0.433 nan 8.230 nan 0.000 0.483 314 N N 0.390 119.112 118.700 0.038 0.000 2.466 314 N HA 0.607 5.355 4.740 0.013 0.000 0.294 314 N C -0.831 174.588 175.510 -0.152 0.000 1.129 314 N CA -0.433 52.576 53.050 -0.069 0.000 0.931 314 N CB 2.011 40.453 38.487 -0.075 0.000 1.193 314 N HN 0.598 nan 8.380 nan 0.000 0.500 315 A N 1.197 123.852 122.820 -0.275 0.000 2.350 315 A HA 0.784 5.112 4.320 0.013 0.000 0.324 315 A C -1.340 176.040 177.584 -0.341 0.000 1.118 315 A CA -0.506 51.436 52.037 -0.159 0.000 0.783 315 A CB 0.420 19.386 19.000 -0.057 0.000 1.236 315 A HN 0.531 nan 8.150 nan 0.000 0.457 316 F N 0.658 120.687 119.950 0.131 0.000 2.529 316 F HA 0.641 5.176 4.527 0.013 0.000 0.320 316 F C 0.698 176.552 175.800 0.090 0.000 1.118 316 F CA -0.481 57.601 58.000 0.137 0.000 0.915 316 F CB 2.828 41.863 39.000 0.059 0.000 1.161 316 F HN 0.709 nan 8.300 nan 0.000 0.445 317 G N 1.904 110.855 108.800 0.252 0.000 2.702 317 G HA2 0.380 4.347 3.960 0.013 0.000 0.295 317 G HA3 0.380 4.347 3.960 0.013 0.000 0.295 317 G C -0.638 174.363 174.900 0.168 0.000 1.446 317 G CA -0.860 44.341 45.100 0.169 0.000 0.983 317 G HN 0.626 nan 8.290 nan 0.000 0.520 318 N N 0.274 119.055 118.700 0.135 0.000 2.727 318 N HA -0.176 4.572 4.740 0.013 0.000 0.249 318 N C 0.202 175.791 175.510 0.132 0.000 1.048 318 N CA 1.588 54.708 53.050 0.116 0.000 0.714 318 N CB -0.987 37.571 38.487 0.118 0.000 0.959 318 N HN 0.511 nan 8.380 nan 0.000 0.544 319 S N -1.680 114.107 115.700 0.144 0.000 2.704 319 S HA 0.821 5.299 4.470 0.013 0.000 0.296 319 S C 0.924 175.559 174.600 0.058 0.000 1.138 319 S CA -0.342 57.944 58.200 0.142 0.000 0.875 319 S CB 2.112 65.464 63.200 0.252 0.000 1.151 319 S HN 0.381 nan 8.310 nan 0.000 0.500 320 G N 0.713 109.524 108.800 0.018 0.000 2.651 320 G HA2 0.481 4.449 3.960 0.013 0.000 0.260 320 G HA3 0.481 4.449 3.960 0.013 0.000 0.260 320 G C -0.356 174.419 174.900 -0.207 0.000 1.216 320 G CA -0.262 44.794 45.100 -0.074 0.000 0.913 320 G HN 0.560 nan 8.290 nan 0.000 0.535 321 S N -0.873 114.648 115.700 -0.298 0.000 2.722 321 S HA 0.709 5.187 4.470 0.013 0.000 0.292 321 S C -0.182 174.157 174.600 -0.434 0.000 1.135 321 S CA -0.455 57.429 58.200 -0.527 0.000 1.003 321 S CB 1.482 64.434 63.200 -0.413 0.000 1.067 321 S HN 0.665 nan 8.310 nan 0.000 0.546 322 M N 1.807 121.103 119.600 -0.506 0.000 2.365 322 M HA 0.501 4.988 4.480 0.013 0.000 0.287 322 M C -1.862 174.290 176.300 -0.248 0.000 1.154 322 M CA -0.116 55.003 55.300 -0.301 0.000 0.941 322 M CB 1.856 34.318 32.600 -0.230 0.000 1.704 322 M HN 0.591 nan 8.290 nan 0.000 0.479 323 S N 2.838 118.418 115.700 -0.201 0.000 2.652 323 S HA 0.806 5.283 4.470 0.013 0.000 0.273 323 S C -1.153 173.351 174.600 -0.159 0.000 1.172 323 S CA -0.163 57.929 58.200 -0.179 0.000 1.009 323 S CB 1.440 64.538 63.200 -0.169 0.000 1.094 323 S HN 1.073 nan 8.310 nan 0.000 0.471 324 G N 1.505 110.195 108.800 -0.184 0.000 2.701 324 G HA2 0.547 4.515 3.960 0.013 0.000 0.300 324 G HA3 0.547 4.515 3.960 0.013 0.000 0.300 324 G C -0.292 174.482 174.900 -0.209 0.000 1.410 324 G CA -0.510 44.505 45.100 -0.142 0.000 1.014 324 G HN 1.038 nan 8.290 nan 0.000 0.509 325 S N 0.383 116.032 115.700 -0.084 0.000 2.740 325 S HA 0.192 4.670 4.470 0.013 0.000 0.244 325 S C -0.542 174.208 174.600 0.250 0.000 1.101 325 S CA -0.546 57.643 58.200 -0.018 0.000 1.123 325 S CB 0.792 63.970 63.200 -0.036 0.000 1.012 325 S HN 0.467 nan 8.310 nan 0.000 0.491 326 D N 3.314 123.882 120.400 0.280 0.000 2.416 326 D HA 0.115 4.763 4.640 0.013 0.000 0.240 326 D C 1.556 178.034 176.300 0.297 0.000 1.250 326 D CA 0.345 54.495 54.000 0.250 0.000 0.967 326 D CB 1.041 41.960 40.800 0.197 0.000 1.059 326 D HN 0.488 nan 8.370 nan 0.000 0.512 327 T N -0.602 114.073 114.554 0.201 0.000 2.977 327 T HA -0.196 4.162 4.350 0.013 0.000 0.271 327 T C 1.856 176.542 174.700 -0.024 0.000 1.105 327 T CA 1.134 63.229 62.100 -0.009 0.000 1.116 327 T CB -0.218 68.644 68.868 -0.011 0.000 0.878 327 T HN 0.259 nan 8.240 nan 0.000 0.509 328 S N 1.276 117.009 115.700 0.055 0.000 2.469 328 S HA 0.016 4.494 4.470 0.013 0.000 0.238 328 S C 1.897 176.537 174.600 0.066 0.000 0.998 328 S CA 0.512 58.744 58.200 0.053 0.000 0.957 328 S CB -0.907 62.337 63.200 0.074 0.000 0.764 328 S HN 0.640 nan 8.310 nan 0.000 0.514 329 I N 1.048 121.683 120.570 0.108 0.000 2.439 329 I HA -0.050 4.128 4.170 0.013 0.000 0.251 329 I C 2.227 178.478 176.117 0.225 0.000 1.139 329 I CA 0.865 62.272 61.300 0.178 0.000 1.438 329 I CB -0.357 37.819 38.000 0.292 0.000 1.085 329 I HN 0.286 nan 8.210 nan 0.000 0.427 330 I N 0.835 121.438 120.570 0.054 0.000 2.208 330 I HA -0.309 3.869 4.170 0.013 0.000 0.245 330 I C 2.603 178.868 176.117 0.247 0.000 1.097 330 I CA 1.812 63.153 61.300 0.069 0.000 1.363 330 I CB -0.458 37.369 38.000 -0.288 0.000 1.051 330 I HN 0.303 nan 8.210 nan 0.000 0.413 331 S N 0.475 116.245 115.700 0.116 0.000 2.507 331 S HA -0.105 4.373 4.470 0.013 0.000 0.235 331 S C 1.712 176.366 174.600 0.091 0.000 0.988 331 S CA 0.585 58.843 58.200 0.095 0.000 0.944 331 S CB -0.387 62.834 63.200 0.034 0.000 0.762 331 S HN 0.455 nan 8.310 nan 0.000 0.526 332 K N 0.163 120.617 120.400 0.089 0.000 2.365 332 K HA 0.139 4.466 4.320 0.013 0.000 0.199 332 K C 0.646 177.191 176.600 -0.092 0.000 1.045 332 K CA 0.769 57.018 56.287 -0.062 0.000 0.962 332 K CB -0.239 32.145 32.500 -0.194 0.000 0.759 332 K HN 0.430 nan 8.250 nan 0.000 0.469 333 F N 1.276 121.244 119.950 0.029 0.000 2.797 333 F HA 0.166 4.700 4.527 0.011 0.000 0.302 333 F C 0.971 176.721 175.800 -0.083 0.000 1.130 333 F CA -0.566 57.410 58.000 -0.040 0.000 1.387 333 F CB -0.085 38.792 39.000 -0.205 0.000 1.107 333 F HN -0.154 nan 8.300 nan 0.000 0.577 334 A N 0.501 123.392 122.820 0.118 0.000 2.561 334 A HA 0.353 4.681 4.320 0.013 0.000 0.251 334 A C 1.603 179.197 177.584 0.016 0.000 1.062 334 A CA 0.876 52.944 52.037 0.052 0.000 0.761 334 A CB -0.982 18.043 19.000 0.041 0.000 0.986 334 A HN 0.921 nan 8.150 nan 0.000 0.510 335 G N 1.992 110.787 108.800 -0.009 0.000 2.179 335 G HA2 -0.223 3.745 3.960 0.013 0.000 0.260 335 G HA3 -0.223 3.745 3.960 0.013 0.000 0.260 335 G C 0.351 175.232 174.900 -0.032 0.000 0.977 335 G CA 0.645 45.733 45.100 -0.021 0.000 0.641 335 G HN 0.758 nan 8.290 nan 0.000 0.533 336 K N 0.761 121.141 120.400 -0.034 0.000 2.098 336 K HA 0.516 4.843 4.320 0.013 0.000 0.257 336 K C 0.193 176.684 176.600 -0.181 0.000 0.999 336 K CA -0.280 55.980 56.287 -0.045 0.000 0.924 336 K CB 0.678 33.203 32.500 0.041 0.000 1.028 336 K HN 0.076 nan 8.250 nan 0.000 0.466 337 T N 2.481 116.883 114.554 -0.254 0.000 2.727 337 T HA 0.298 4.655 4.350 0.013 0.000 0.295 337 T C 0.500 174.960 174.700 -0.401 0.000 0.915 337 T CA -0.201 61.668 62.100 -0.386 0.000 1.066 337 T CB -0.279 68.193 68.868 -0.660 0.000 0.891 337 T HN 0.248 nan 8.240 nan 0.000 0.516 338 I N 3.065 123.407 120.570 -0.380 0.000 2.336 338 I HA 0.463 4.640 4.170 0.013 0.000 0.292 338 I C 0.835 176.801 176.117 -0.252 0.000 0.991 338 I CA -1.018 60.030 61.300 -0.419 0.000 1.227 338 I CB 1.228 38.811 38.000 -0.695 0.000 1.366 338 I HN 0.571 nan 8.210 nan 0.000 0.466 339 A N 5.088 127.838 122.820 -0.118 0.000 2.498 339 A HA 0.566 4.893 4.320 0.013 0.000 0.239 339 A C 0.566 178.120 177.584 -0.051 0.000 1.068 339 A CA -0.242 51.754 52.037 -0.069 0.000 0.766 339 A CB 0.218 19.185 19.000 -0.056 0.000 1.003 339 A HN 0.853 nan 8.150 nan 0.000 0.497 340 A N 1.099 123.854 122.820 -0.109 0.000 2.425 340 A HA 0.557 4.885 4.320 0.013 0.000 0.242 340 A C 0.539 177.989 177.584 -0.225 0.000 1.077 340 A CA 0.400 52.339 52.037 -0.163 0.000 0.781 340 A CB 0.025 18.895 19.000 -0.217 0.000 1.020 340 A HN 2.299 nan 8.150 nan 0.000 0.494 341 A N 1.929 124.614 122.820 -0.225 0.000 2.343 341 A HA 0.647 4.975 4.320 0.013 0.000 0.308 341 A C -0.557 176.880 177.584 -0.244 0.000 1.092 341 A CA -0.547 51.370 52.037 -0.200 0.000 0.751 341 A CB 0.566 19.558 19.000 -0.013 0.000 1.203 341 A HN 0.996 nan 8.150 nan 0.000 0.452 342 H N 1.669 120.711 119.070 -0.047 0.000 2.525 342 H HA 0.470 5.032 4.556 0.011 0.000 0.340 342 H C -2.353 172.947 175.328 -0.048 0.000 1.168 342 H CA -1.646 54.363 56.048 -0.066 0.000 1.247 342 H CB 1.104 30.792 29.762 -0.123 0.000 1.568 342 H HN 0.413 nan 8.280 nan 0.000 0.536 343 P HA -0.062 nan 4.420 nan 0.000 0.270 343 P C -1.823 175.490 177.300 0.021 0.000 1.223 343 P CA -1.017 62.106 63.100 0.039 0.000 0.785 343 P CB 0.519 32.232 31.700 0.022 0.000 0.923 344 P HA -0.113 nan 4.420 nan 0.000 0.226 344 P C 1.467 178.753 177.300 -0.023 0.000 1.153 344 P CA 1.299 64.389 63.100 -0.017 0.000 0.777 344 P CB -0.405 31.277 31.700 -0.030 0.000 0.794 345 G N 1.281 110.072 108.800 -0.015 0.000 2.505 345 G HA2 -0.275 3.693 3.960 0.013 0.000 0.220 345 G HA3 -0.275 3.693 3.960 0.013 0.000 0.220 345 G C 1.556 176.441 174.900 -0.026 0.000 1.145 345 G CA 1.079 46.168 45.100 -0.018 0.000 0.761 345 G HN 0.441 nan 8.290 nan 0.000 0.571 346 A N -0.377 122.422 122.820 -0.036 0.000 2.390 346 A HA 0.455 4.783 4.320 0.013 0.000 0.232 346 A C 2.042 179.621 177.584 -0.008 0.000 1.233 346 A CA -0.085 51.933 52.037 -0.031 0.000 0.907 346 A CB 0.139 19.103 19.000 -0.060 0.000 0.967 346 A HN 0.200 nan 8.150 nan 0.000 0.512 347 I N 0.611 121.169 120.570 -0.019 0.000 2.127 347 I HA -0.291 3.886 4.170 0.013 0.000 0.241 347 I C 2.917 179.035 176.117 0.002 0.000 1.075 347 I CA 1.741 63.045 61.300 0.007 0.000 1.334 347 I CB -1.680 36.307 38.000 -0.021 0.000 1.040 347 I HN 0.367 nan 8.210 nan 0.000 0.405 348 A N 0.392 123.171 122.820 -0.069 0.000 1.873 348 A HA -0.286 4.041 4.320 0.013 0.000 0.218 348 A C 2.228 179.722 177.584 -0.150 0.000 1.193 348 A CA 2.090 54.036 52.037 -0.151 0.000 0.629 348 A CB -0.773 18.132 19.000 -0.159 0.000 0.826 348 A HN 0.479 nan 8.150 nan 0.000 0.447 349 Q N -1.666 118.092 119.800 -0.069 0.000 2.002 349 Q HA -0.224 4.123 4.340 0.013 0.000 0.204 349 Q C 1.849 177.839 176.000 -0.017 0.000 0.988 349 Q CA 2.008 57.781 55.803 -0.050 0.000 0.843 349 Q CB -0.555 28.179 28.738 -0.006 0.000 0.908 349 Q HN 0.851 nan 8.270 nan 0.000 0.420 350 W N 1.080 122.303 121.300 -0.129 0.000 2.355 350 W HA -0.202 4.464 4.660 0.009 0.000 0.309 350 W C 2.081 178.528 176.519 -0.120 0.000 1.206 350 W CA 2.111 59.392 57.345 -0.108 0.000 1.284 350 W CB -0.458 28.950 29.460 -0.087 0.000 1.145 350 W HN 0.070 nan 8.180 nan 0.000 0.502 351 T N 1.064 115.686 114.554 0.114 0.000 2.720 351 T HA -0.299 4.059 4.350 0.013 0.000 0.268 351 T C 1.800 176.288 174.700 -0.354 0.000 1.037 351 T CA 2.104 64.149 62.100 -0.092 0.000 1.144 351 T CB -0.505 68.294 68.868 -0.116 0.000 0.864 351 T HN 0.182 nan 8.240 nan 0.000 0.444 352 M N 0.984 120.319 119.600 -0.441 0.000 2.213 352 M HA -0.102 4.385 4.480 0.013 0.000 0.263 352 M C 2.239 178.398 176.300 -0.235 0.000 1.062 352 M CA 1.475 56.524 55.300 -0.420 0.000 1.105 352 M CB -0.253 32.131 32.600 -0.360 0.000 1.385 352 M HN 0.330 nan 8.290 nan 0.000 0.417 353 K N -1.589 118.634 120.400 -0.295 0.000 2.352 353 K HA 0.100 4.427 4.320 0.013 0.000 0.194 353 K C 0.923 177.293 176.600 -0.383 0.000 1.038 353 K CA 0.579 56.696 56.287 -0.285 0.000 1.023 353 K CB 0.106 32.451 32.500 -0.258 0.000 0.840 353 K HN 0.282 nan 8.250 nan 0.000 0.519 354 N N 0.682 119.031 118.700 -0.584 0.000 2.227 354 N HA 0.117 4.865 4.740 0.013 0.000 0.196 354 N C -0.356 174.991 175.510 -0.271 0.000 1.142 354 N CA 0.059 52.725 53.050 -0.640 0.000 0.887 354 N CB 1.141 38.693 38.487 -1.559 0.000 1.022 354 N HN 0.192 nan 8.380 nan 0.000 0.500 355 A N 0.843 123.560 122.820 -0.171 0.000 2.331 355 A HA 0.670 4.997 4.320 0.013 0.000 0.283 355 A C 0.841 178.455 177.584 0.050 0.000 1.142 355 A CA 0.277 52.305 52.037 -0.016 0.000 0.812 355 A CB 0.427 19.434 19.000 0.012 0.000 1.074 355 A HN 0.261 nan 8.150 nan 0.000 0.497 356 G N 0.366 109.214 108.800 0.080 0.000 2.603 356 G HA2 0.057 4.024 3.960 0.013 0.000 0.686 356 G HA3 0.057 4.024 3.960 0.013 0.000 0.686 356 G C -0.323 174.655 174.900 0.130 0.000 1.286 356 G CA -0.184 44.965 45.100 0.082 0.000 0.871 356 G HN 1.134 nan 8.290 nan 0.000 0.568 357 Q N 0.562 120.402 119.800 0.066 0.000 2.392 357 Q HA 0.426 4.773 4.340 0.013 0.000 0.262 357 Q C 1.524 177.528 176.000 0.006 0.000 1.003 357 Q CA 1.459 57.285 55.803 0.039 0.000 0.888 357 Q CB 0.442 29.191 28.738 0.019 0.000 1.260 357 Q HN 2.662 nan 8.270 nan 0.000 0.435 358 G N 2.887 111.672 108.800 -0.025 0.000 2.205 358 G HA2 -0.206 3.761 3.960 0.013 0.000 0.261 358 G HA3 -0.206 3.761 3.960 0.013 0.000 0.261 358 G C -0.024 174.833 174.900 -0.073 0.000 0.980 358 G CA 0.444 45.517 45.100 -0.045 0.000 0.632 358 G HN 0.558 nan 8.290 nan 0.000 0.533 359 K N 0.000 120.351 120.400 -0.082 0.000 2.780 359 K HA 0.000 4.328 4.320 0.013 0.000 0.191 359 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 359 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 359 K HN 0.000 nan 8.250 nan 0.000 0.543