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 3hf9_1_2 DATA FIRST_RESID 2 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.730 174.700 0.050 0.000 1.109 2 T CA 0.000 62.130 62.100 0.049 0.000 1.349 2 T CB 0.000 68.907 68.868 0.064 0.000 0.612 3 I N 2.351 122.953 120.570 0.053 0.000 2.530 3 I HA 0.757 4.934 4.170 0.012 0.000 0.297 3 I C -0.236 175.924 176.117 0.072 0.000 1.011 3 I CA -1.036 60.300 61.300 0.061 0.000 1.107 3 I CB 1.753 39.790 38.000 0.062 0.000 1.285 3 I HN 0.421 nan 8.210 nan 0.000 0.436 4 V N 4.022 123.984 119.914 0.080 0.000 2.876 4 V HA 0.900 5.027 4.120 0.012 0.000 0.312 4 V C -0.479 175.678 176.094 0.105 0.000 1.085 4 V CA -0.482 61.872 62.300 0.091 0.000 0.945 4 V CB 2.230 34.103 31.823 0.084 0.000 1.017 4 V HN 0.954 nan 8.190 nan 0.000 0.428 5 A N 5.012 127.903 122.820 0.120 0.000 2.486 5 A HA 0.975 5.303 4.320 0.012 0.000 0.300 5 A C -1.572 176.104 177.584 0.154 0.000 1.048 5 A CA -0.486 51.632 52.037 0.136 0.000 0.696 5 A CB 1.748 20.827 19.000 0.132 0.000 1.278 5 A HN 1.403 nan 8.150 nan 0.000 0.405 6 L N -1.205 120.128 121.223 0.184 0.000 2.465 6 L HA 0.761 5.109 4.340 0.012 0.000 0.257 6 L C -0.791 176.235 176.870 0.261 0.000 0.988 6 L CA -0.825 54.146 54.840 0.218 0.000 0.827 6 L CB 1.525 43.736 42.059 0.253 0.000 1.397 6 L HN 0.508 nan 8.230 nan 0.000 0.410 7 K N 1.656 122.212 120.400 0.260 0.000 2.172 7 K HA 0.587 4.914 4.320 0.012 0.000 0.276 7 K C -1.303 175.494 176.600 0.329 0.000 1.013 7 K CA -0.430 55.976 56.287 0.199 0.000 0.913 7 K CB 1.095 33.671 32.500 0.128 0.000 1.055 7 K HN 0.718 nan 8.250 nan 0.000 0.461 8 Y N -0.303 120.101 120.300 0.174 0.000 2.662 8 Y HA 0.571 5.128 4.550 0.012 0.000 0.335 8 Y C -2.852 173.103 175.900 0.091 0.000 1.066 8 Y CA -3.760 54.409 58.100 0.116 0.000 1.116 8 Y CB 0.175 38.688 38.460 0.088 0.000 1.308 8 Y HN 0.370 nan 8.280 nan 0.000 0.502 9 P HA 0.245 nan 4.420 nan 0.000 0.269 9 P C 0.550 177.920 177.300 0.117 0.000 1.252 9 P CA 1.541 64.713 63.100 0.121 0.000 0.780 9 P CB 0.581 32.360 31.700 0.132 0.000 0.829 10 G N 2.082 110.865 108.800 -0.029 0.000 2.184 10 G HA2 0.051 4.019 3.960 0.012 0.000 0.206 10 G HA3 0.051 4.019 3.960 0.012 0.000 0.206 10 G C 0.276 175.136 174.900 -0.066 0.000 0.995 10 G CA -0.289 44.841 45.100 0.049 0.000 0.651 10 G HN 0.927 nan 8.290 nan 0.000 0.511 11 G N -1.904 106.519 108.800 -0.628 0.000 2.490 11 G HA2 0.787 4.754 3.960 0.012 0.000 0.308 11 G HA3 0.787 4.754 3.960 0.012 0.000 0.308 11 G C -0.932 173.598 174.900 -0.617 0.000 1.286 11 G CA 0.622 45.393 45.100 -0.549 0.000 0.825 11 G HN 1.670 nan 8.290 nan 0.000 0.479 12 V N -2.603 117.203 119.914 -0.181 0.000 3.040 12 V HA 0.909 5.037 4.120 0.012 0.000 0.312 12 V C -0.658 175.596 176.094 0.267 0.000 1.115 12 V CA -1.071 61.264 62.300 0.057 0.000 0.998 12 V CB 1.239 33.126 31.823 0.107 0.000 1.042 12 V HN 1.541 nan 8.190 nan 0.000 0.433 13 V N 3.838 123.933 119.914 0.302 0.000 2.735 13 V HA 0.840 4.967 4.120 0.012 0.000 0.310 13 V C -0.703 175.501 176.094 0.182 0.000 1.061 13 V CA -0.588 61.862 62.300 0.250 0.000 0.913 13 V CB 1.860 33.828 31.823 0.241 0.000 1.005 13 V HN 1.207 nan 8.190 nan 0.000 0.428 14 M N 6.192 125.879 119.600 0.144 0.000 2.386 14 M HA 0.897 5.385 4.480 0.012 0.000 0.293 14 M C -1.284 175.073 176.300 0.095 0.000 1.120 14 M CA -0.353 55.021 55.300 0.123 0.000 0.909 14 M CB 2.001 34.678 32.600 0.128 0.000 1.661 14 M HN 1.008 nan 8.290 nan 0.000 0.452 15 A N 2.607 125.478 122.820 0.085 0.000 2.572 15 A HA 0.959 5.286 4.320 0.012 0.000 0.295 15 A C -0.983 176.637 177.584 0.060 0.000 1.072 15 A CA -0.370 51.707 52.037 0.067 0.000 0.691 15 A CB 1.959 21.002 19.000 0.072 0.000 1.291 15 A HN 1.047 nan 8.150 nan 0.000 0.404 16 G N 1.148 109.975 108.800 0.045 0.000 2.719 16 G HA2 0.549 4.516 3.960 0.012 0.000 0.298 16 G HA3 0.549 4.516 3.960 0.012 0.000 0.298 16 G C -0.874 174.047 174.900 0.034 0.000 1.411 16 G CA -0.186 44.937 45.100 0.039 0.000 0.991 16 G HN 0.958 nan 8.290 nan 0.000 0.509 17 D N 0.475 120.896 120.400 0.035 0.000 2.349 17 D HA 0.081 4.728 4.640 0.012 0.000 0.239 17 D C 0.291 176.601 176.300 0.016 0.000 1.315 17 D CA -0.285 53.732 54.000 0.028 0.000 0.937 17 D CB 1.163 41.975 40.800 0.019 0.000 1.133 17 D HN 0.275 nan 8.370 nan 0.000 0.489 18 R N -0.838 119.666 120.500 0.007 0.000 2.476 18 R HA 0.139 4.487 4.340 0.012 0.000 0.276 18 R C 0.633 176.933 176.300 -0.001 0.000 0.941 18 R CA -0.466 55.636 56.100 0.003 0.000 1.088 18 R CB -0.064 30.237 30.300 0.002 0.000 1.216 18 R HN 0.459 nan 8.270 nan 0.000 0.533 19 R N 1.670 122.167 120.500 -0.004 0.000 2.528 19 R HA 0.275 4.623 4.340 0.012 0.000 0.271 19 R C -0.520 175.781 176.300 0.002 0.000 1.056 19 R CA 0.088 56.183 56.100 -0.007 0.000 1.117 19 R CB 0.847 31.137 30.300 -0.016 0.000 1.085 19 R HN 0.072 nan 8.270 nan 0.000 0.530 20 S N 0.481 116.182 115.700 0.001 0.000 2.543 20 S HA 0.481 4.959 4.470 0.012 0.000 0.271 20 S C -1.049 173.552 174.600 0.002 0.000 1.148 20 S CA -0.711 57.493 58.200 0.006 0.000 0.914 20 S CB 1.575 64.782 63.200 0.013 0.000 1.096 20 S HN 0.758 nan 8.310 nan 0.000 0.471 21 T N -0.297 114.259 114.554 0.002 0.000 2.932 21 T HA 0.668 5.026 4.350 0.012 0.000 0.289 21 T C -0.643 174.058 174.700 0.002 0.000 1.039 21 T CA -0.696 61.404 62.100 0.000 0.000 1.024 21 T CB 1.776 70.642 68.868 -0.002 0.000 1.090 21 T HN 0.724 nan 8.240 nan 0.000 0.496 22 Q N 0.774 120.574 119.800 0.001 0.000 2.644 22 Q HA 0.507 4.855 4.340 0.012 0.000 0.245 22 Q C 0.808 176.808 176.000 -0.000 0.000 1.064 22 Q CA 0.544 56.348 55.803 0.001 0.000 0.860 22 Q CB -0.260 28.479 28.738 0.002 0.000 1.145 22 Q HN 1.305 nan 8.270 nan 0.000 0.515 23 G N 2.642 111.442 108.800 0.000 0.000 2.588 23 G HA2 -0.360 3.607 3.960 0.012 0.000 0.273 23 G HA3 -0.360 3.607 3.960 0.012 0.000 0.273 23 G C 0.571 175.470 174.900 -0.002 0.000 1.211 23 G CA 0.220 45.320 45.100 -0.000 0.000 0.958 23 G HN 0.533 nan 8.290 nan 0.000 0.543 24 N N 0.563 119.262 118.700 -0.003 0.000 2.409 24 N HA 0.194 4.941 4.740 0.012 0.000 0.174 24 N C 1.324 176.830 175.510 -0.007 0.000 1.037 24 N CA 0.488 53.535 53.050 -0.005 0.000 0.898 24 N CB -0.100 38.384 38.487 -0.006 0.000 1.010 24 N HN 0.555 nan 8.380 nan 0.000 0.445 25 M N 0.981 120.577 119.600 -0.005 0.000 2.239 25 M HA 0.115 4.603 4.480 0.012 0.000 0.348 25 M C 0.042 176.338 176.300 -0.006 0.000 1.239 25 M CA 0.315 55.612 55.300 -0.006 0.000 1.114 25 M CB 1.014 33.611 32.600 -0.004 0.000 1.641 25 M HN -0.106 nan 8.290 nan 0.000 0.453 26 I N 2.615 123.180 120.570 -0.009 0.000 2.379 26 I HA 0.025 4.202 4.170 0.012 0.000 0.290 26 I C 0.905 177.018 176.117 -0.006 0.000 1.063 26 I CA 0.076 61.370 61.300 -0.009 0.000 1.351 26 I CB 0.846 38.837 38.000 -0.015 0.000 1.410 26 I HN 0.835 nan 8.210 nan 0.000 0.505 27 S N 3.490 119.189 115.700 -0.002 0.000 2.523 27 S HA 0.360 4.837 4.470 0.012 0.000 0.217 27 S C 0.541 175.143 174.600 0.004 0.000 0.996 27 S CA -0.158 58.042 58.200 0.001 0.000 0.921 27 S CB 0.632 63.834 63.200 0.004 0.000 0.829 27 S HN 0.723 nan 8.310 nan 0.000 0.495 28 G N 0.529 109.330 108.800 0.002 0.000 2.768 28 G HA2 0.532 4.499 3.960 0.012 0.000 0.297 28 G HA3 0.532 4.499 3.960 0.012 0.000 0.297 28 G C -0.293 174.605 174.900 -0.002 0.000 1.430 28 G CA -0.950 44.153 45.100 0.004 0.000 1.030 28 G HN 0.104 nan 8.290 nan 0.000 0.553 29 R N 0.559 121.056 120.500 -0.004 0.000 2.476 29 R HA 0.158 4.505 4.340 0.012 0.000 0.276 29 R C 0.280 176.575 176.300 -0.008 0.000 0.941 29 R CA 0.306 56.398 56.100 -0.013 0.000 1.088 29 R CB 1.011 31.298 30.300 -0.022 0.000 1.216 29 R HN 0.630 nan 8.270 nan 0.000 0.533 30 D N 0.292 120.695 120.400 0.005 0.000 2.433 30 D HA 0.033 4.680 4.640 0.012 0.000 0.211 30 D C 0.414 176.727 176.300 0.021 0.000 1.114 30 D CA -0.126 53.883 54.000 0.015 0.000 0.837 30 D CB 0.342 41.155 40.800 0.021 0.000 0.984 30 D HN -0.197 nan 8.370 nan 0.000 0.505 31 V N 2.198 122.124 119.914 0.020 0.000 2.493 31 V HA -0.017 4.110 4.120 0.012 0.000 0.292 31 V C 0.868 176.969 176.094 0.012 0.000 1.016 31 V CA 0.191 62.509 62.300 0.030 0.000 1.097 31 V CB 0.052 31.893 31.823 0.030 0.000 0.947 31 V HN 0.036 nan 8.190 nan 0.000 0.479 32 R N 4.870 125.374 120.500 0.007 0.000 2.234 32 R HA 0.306 4.654 4.340 0.012 0.000 0.324 32 R C 0.437 176.670 176.300 -0.111 0.000 1.054 32 R CA -0.332 55.699 56.100 -0.114 0.000 0.912 32 R CB 1.099 31.251 30.300 -0.247 0.000 1.030 32 R HN 0.635 nan 8.270 nan 0.000 0.455 33 K N 0.970 121.300 120.400 -0.117 0.000 2.391 33 K HA 0.155 4.483 4.320 0.012 0.000 0.197 33 K C -0.013 176.572 176.600 -0.025 0.000 1.087 33 K CA 0.197 56.480 56.287 -0.006 0.000 1.012 33 K CB 1.148 33.662 32.500 0.023 0.000 0.925 33 K HN 0.209 nan 8.250 nan 0.000 0.547 34 V N 2.022 121.831 119.914 -0.175 0.000 2.398 34 V HA 0.335 4.463 4.120 0.012 0.000 0.286 34 V C -1.000 174.931 176.094 -0.271 0.000 1.026 34 V CA -0.653 61.588 62.300 -0.099 0.000 0.868 34 V CB 0.578 32.381 31.823 -0.033 0.000 0.982 34 V HN 0.054 nan 8.190 nan 0.000 0.443 35 Y N 3.451 123.812 120.300 0.103 0.000 2.576 35 Y HA 0.608 5.163 4.550 0.009 0.000 0.346 35 Y C 0.090 176.055 175.900 0.107 0.000 1.018 35 Y CA -0.965 57.193 58.100 0.096 0.000 1.050 35 Y CB 2.083 40.602 38.460 0.099 0.000 1.280 35 Y HN 0.414 nan 8.280 nan 0.000 0.474 36 I N 1.770 122.500 120.570 0.268 0.000 2.304 36 I HA 0.137 4.314 4.170 0.012 0.000 0.291 36 I C 0.679 176.897 176.117 0.168 0.000 1.018 36 I CA -0.123 61.286 61.300 0.181 0.000 1.260 36 I CB 1.415 39.484 38.000 0.116 0.000 1.390 36 I HN 0.828 nan 8.210 nan 0.000 0.475 37 T N 0.148 114.806 114.554 0.173 0.000 3.065 37 T HA 0.094 4.451 4.350 0.012 0.000 0.252 37 T C 0.187 174.905 174.700 0.030 0.000 1.099 37 T CA 0.088 62.259 62.100 0.119 0.000 1.063 37 T CB -0.093 68.914 68.868 0.232 0.000 0.948 37 T HN 0.753 nan 8.240 nan 0.000 0.506 38 D N -0.577 119.862 120.400 0.064 0.000 2.792 38 D HA 0.136 4.783 4.640 0.012 0.000 0.335 38 D C -0.550 175.785 176.300 0.058 0.000 1.353 38 D CA -0.527 53.502 54.000 0.048 0.000 0.839 38 D CB 0.340 41.164 40.800 0.040 0.000 1.396 38 D HN -0.217 nan 8.370 nan 0.000 0.479 39 D N -0.907 119.527 120.400 0.058 0.000 2.117 39 D HA -0.089 4.558 4.640 0.012 0.000 0.197 39 D C 0.699 176.866 176.300 -0.222 0.000 0.987 39 D CA 1.577 55.538 54.000 -0.064 0.000 0.829 39 D CB -0.166 40.634 40.800 -0.001 0.000 0.961 39 D HN 0.392 nan 8.370 nan 0.000 0.460 40 Y N -0.548 119.821 120.300 0.115 0.000 2.531 40 Y HA 0.219 4.777 4.550 0.013 0.000 0.249 40 Y C 0.452 176.480 175.900 0.214 0.000 1.168 40 Y CA -0.216 57.980 58.100 0.160 0.000 1.226 40 Y CB 0.575 39.157 38.460 0.204 0.000 1.177 40 Y HN -0.161 nan 8.280 nan 0.000 0.527 41 T N -1.844 112.883 114.554 0.289 0.000 2.900 41 T HA 0.906 5.264 4.350 0.012 0.000 0.303 41 T C -0.800 174.050 174.700 0.250 0.000 1.142 41 T CA -0.834 61.453 62.100 0.311 0.000 1.007 41 T CB 2.212 71.306 68.868 0.377 0.000 1.156 41 T HN 0.039 nan 8.240 nan 0.000 0.490 42 A N 1.413 124.390 122.820 0.262 0.000 2.549 42 A HA 0.920 5.247 4.320 0.012 0.000 0.297 42 A C -0.083 177.653 177.584 0.254 0.000 1.061 42 A CA -0.690 51.490 52.037 0.239 0.000 0.690 42 A CB 1.640 20.752 19.000 0.186 0.000 1.287 42 A HN 1.598 nan 8.150 nan 0.000 0.402 43 T N -0.860 113.853 114.554 0.266 0.000 2.863 43 T HA 0.782 5.139 4.350 0.012 0.000 0.285 43 T C 0.014 174.847 174.700 0.221 0.000 1.009 43 T CA -0.053 62.196 62.100 0.248 0.000 0.989 43 T CB 1.711 70.755 68.868 0.293 0.000 1.004 43 T HN 1.689 nan 8.240 nan 0.000 0.455 44 G N 1.797 110.695 108.800 0.163 0.000 2.513 44 G HA2 0.662 4.630 3.960 0.012 0.000 0.317 44 G HA3 0.662 4.630 3.960 0.012 0.000 0.317 44 G C -1.397 173.546 174.900 0.072 0.000 1.277 44 G CA -0.858 44.315 45.100 0.121 0.000 0.955 44 G HN 0.738 nan 8.290 nan 0.000 0.484 45 I N 1.135 121.737 120.570 0.053 0.000 2.466 45 I HA 0.456 4.634 4.170 0.012 0.000 0.289 45 I C 0.631 176.749 176.117 0.001 0.000 1.026 45 I CA -0.824 60.461 61.300 -0.026 0.000 1.078 45 I CB 2.302 40.246 38.000 -0.092 0.000 1.249 45 I HN 0.578 nan 8.210 nan 0.000 0.429 46 A N 4.920 127.734 122.820 -0.010 0.000 3.063 46 A HA 0.710 5.038 4.320 0.012 0.000 0.263 46 A C 0.591 178.173 177.584 -0.003 0.000 1.736 46 A CA 0.409 52.450 52.037 0.005 0.000 1.408 46 A CB -1.234 17.771 19.000 0.009 0.000 1.108 46 A HN 0.883 nan 8.150 nan 0.000 0.621 47 G N -0.535 108.268 108.800 0.004 0.000 2.911 47 G HA2 0.572 4.539 3.960 0.012 0.000 0.299 47 G HA3 0.572 4.539 3.960 0.012 0.000 0.299 47 G C 0.120 175.032 174.900 0.020 0.000 1.283 47 G CA 0.239 45.340 45.100 0.001 0.000 0.805 47 G HN 0.740 nan 8.290 nan 0.000 0.548 48 T N -1.742 112.823 114.554 0.019 0.000 2.795 48 T HA 0.416 4.773 4.350 0.012 0.000 0.314 48 T C 1.854 176.585 174.700 0.052 0.000 1.069 48 T CA 1.013 63.130 62.100 0.029 0.000 1.071 48 T CB 1.062 69.943 68.868 0.023 0.000 0.988 48 T HN 1.410 nan 8.240 nan 0.000 0.543 49 A N 1.774 124.629 122.820 0.059 0.000 1.940 49 A HA 0.146 4.473 4.320 0.012 0.000 0.219 49 A C 2.687 180.331 177.584 0.100 0.000 1.176 49 A CA 2.001 54.093 52.037 0.090 0.000 0.631 49 A CB -1.520 17.527 19.000 0.079 0.000 0.814 49 A HN 1.294 nan 8.150 nan 0.000 0.446 50 A N -0.722 122.137 122.820 0.064 0.000 1.897 50 A HA 0.085 4.412 4.320 0.012 0.000 0.215 50 A C 2.203 179.819 177.584 0.052 0.000 1.181 50 A CA 1.543 53.609 52.037 0.049 0.000 0.620 50 A CB -0.834 18.186 19.000 0.033 0.000 0.821 50 A HN 0.372 nan 8.150 nan 0.000 0.443 51 V N 0.065 120.011 119.914 0.052 0.000 2.343 51 V HA -0.260 3.867 4.120 0.012 0.000 0.247 51 V C 3.047 179.196 176.094 0.092 0.000 1.051 51 V CA 1.955 64.287 62.300 0.053 0.000 1.036 51 V CB -1.263 30.569 31.823 0.014 0.000 0.654 51 V HN 0.600 nan 8.190 nan 0.000 0.451 52 A N 0.200 123.090 122.820 0.116 0.000 1.902 52 A HA -0.135 4.192 4.320 0.012 0.000 0.217 52 A C 2.334 180.040 177.584 0.203 0.000 1.181 52 A CA 2.235 54.392 52.037 0.200 0.000 0.623 52 A CB -0.618 18.536 19.000 0.257 0.000 0.818 52 A HN 0.417 nan 8.150 nan 0.000 0.443 53 V N -0.626 119.325 119.914 0.062 0.000 2.239 53 V HA -0.166 3.962 4.120 0.012 0.000 0.242 53 V C 2.308 178.317 176.094 -0.141 0.000 1.038 53 V CA 1.713 63.832 62.300 -0.301 0.000 1.002 53 V CB -1.186 30.481 31.823 -0.260 0.000 0.641 53 V HN 0.417 nan 8.190 nan 0.000 0.449 54 E N -0.083 120.100 120.200 -0.029 0.000 2.171 54 E HA -0.236 4.121 4.350 0.012 0.000 0.197 54 E C 1.895 178.518 176.600 0.037 0.000 0.997 54 E CA 1.757 58.155 56.400 -0.004 0.000 0.810 54 E CB -0.423 29.291 29.700 0.023 0.000 0.738 54 E HN 0.702 nan 8.360 nan 0.000 0.467 55 F N 0.986 120.906 119.950 -0.050 0.000 2.074 55 F HA -0.112 4.421 4.527 0.011 0.000 0.293 55 F C 2.364 178.161 175.800 -0.005 0.000 1.116 55 F CA 1.524 59.503 58.000 -0.036 0.000 1.212 55 F CB -0.364 38.609 39.000 -0.045 0.000 0.998 55 F HN 0.001 nan 8.300 nan 0.000 0.471 56 A N 0.608 123.508 122.820 0.134 0.000 1.917 56 A HA -0.300 4.027 4.320 0.012 0.000 0.219 56 A C 2.282 179.835 177.584 -0.052 0.000 1.182 56 A CA 2.146 54.220 52.037 0.062 0.000 0.633 56 A CB -1.028 18.045 19.000 0.122 0.000 0.819 56 A HN 0.524 nan 8.150 nan 0.000 0.448 57 R N -1.038 119.396 120.500 -0.111 0.000 2.083 57 R HA -0.146 4.201 4.340 0.012 0.000 0.237 57 R C 2.067 178.308 176.300 -0.099 0.000 1.137 57 R CA 1.751 57.785 56.100 -0.109 0.000 0.951 57 R CB -0.428 29.803 30.300 -0.114 0.000 0.851 57 R HN 0.435 nan 8.270 nan 0.000 0.434 58 L N -0.003 121.144 121.223 -0.127 0.000 2.017 58 L HA -0.193 4.154 4.340 0.012 0.000 0.208 58 L C 2.018 178.812 176.870 -0.127 0.000 1.073 58 L CA 1.815 56.572 54.840 -0.139 0.000 0.745 58 L CB -1.043 40.909 42.059 -0.178 0.000 0.894 58 L HN 0.251 nan 8.230 nan 0.000 0.432 59 Y N 0.309 120.393 120.300 -0.359 0.000 2.181 59 Y HA -0.186 4.371 4.550 0.011 0.000 0.288 59 Y C 2.378 178.186 175.900 -0.152 0.000 1.146 59 Y CA 1.500 59.416 58.100 -0.307 0.000 1.164 59 Y CB -0.740 37.487 38.460 -0.388 0.000 0.982 59 Y HN 0.266 nan 8.280 nan 0.000 0.515 60 A N -0.910 121.829 122.820 -0.134 0.000 1.930 60 A HA -0.118 4.209 4.320 0.012 0.000 0.217 60 A C 2.420 179.923 177.584 -0.136 0.000 1.175 60 A CA 1.796 53.735 52.037 -0.164 0.000 0.627 60 A CB -1.266 17.698 19.000 -0.061 0.000 0.815 60 A HN 0.300 nan 8.150 nan 0.000 0.443 61 V N 0.154 120.009 119.914 -0.098 0.000 2.287 61 V HA -0.275 3.852 4.120 0.012 0.000 0.248 61 V C 2.521 178.586 176.094 -0.048 0.000 1.053 61 V CA 2.275 64.538 62.300 -0.062 0.000 1.027 61 V CB -0.735 31.047 31.823 -0.069 0.000 0.646 61 V HN 0.596 nan 8.190 nan 0.000 0.447 62 E N -0.112 120.030 120.200 -0.097 0.000 2.038 62 E HA -0.229 4.128 4.350 0.012 0.000 0.195 62 E C 2.270 178.849 176.600 -0.035 0.000 1.000 62 E CA 1.659 58.023 56.400 -0.060 0.000 0.803 62 E CB -0.263 29.391 29.700 -0.077 0.000 0.750 62 E HN 0.513 nan 8.360 nan 0.000 0.448 63 L N 0.490 121.589 121.223 -0.207 0.000 2.013 63 L HA -0.251 4.096 4.340 0.012 0.000 0.212 63 L C 2.729 179.599 176.870 0.000 0.000 1.073 63 L CA 1.787 56.522 54.840 -0.176 0.000 0.753 63 L CB -0.544 41.312 42.059 -0.340 0.000 0.890 63 L HN 0.224 nan 8.230 nan 0.000 0.432 64 E N -0.726 119.473 120.200 -0.000 0.000 2.072 64 E HA -0.265 4.093 4.350 0.012 0.000 0.190 64 E C 2.269 178.915 176.600 0.077 0.000 0.982 64 E CA 0.862 57.285 56.400 0.038 0.000 0.803 64 E CB -0.218 29.492 29.700 0.017 0.000 0.755 64 E HN 0.452 nan 8.360 nan 0.000 0.453 65 H N -0.471 118.598 119.070 -0.002 0.000 2.289 65 H HA -0.262 4.302 4.556 0.012 0.000 0.294 65 H C 1.981 177.328 175.328 0.031 0.000 1.095 65 H CA 2.218 58.269 56.048 0.005 0.000 1.256 65 H CB -0.409 29.353 29.762 0.001 0.000 1.359 65 H HN 0.410 nan 8.280 nan 0.000 0.487 66 Y N 1.397 121.695 120.300 -0.003 0.000 2.165 66 Y HA -0.224 4.333 4.550 0.012 0.000 0.286 66 Y C 2.843 178.688 175.900 -0.091 0.000 1.155 66 Y CA 2.171 60.234 58.100 -0.063 0.000 1.164 66 Y CB -0.308 38.140 38.460 -0.020 0.000 0.978 66 Y HN 0.346 nan 8.280 nan 0.000 0.513 67 E N 0.222 120.485 120.200 0.105 0.000 2.077 67 E HA -0.227 4.130 4.350 0.012 0.000 0.193 67 E C 2.028 178.566 176.600 -0.104 0.000 0.989 67 E CA 1.411 57.827 56.400 0.026 0.000 0.800 67 E CB -0.067 29.684 29.700 0.085 0.000 0.746 67 E HN 0.508 nan 8.360 nan 0.000 0.452 68 K N 0.143 120.473 120.400 -0.116 0.000 2.097 68 K HA -0.100 4.228 4.320 0.012 0.000 0.205 68 K C 2.260 178.739 176.600 -0.202 0.000 1.050 68 K CA 0.934 57.141 56.287 -0.134 0.000 0.938 68 K CB -0.032 32.398 32.500 -0.117 0.000 0.718 68 K HN 0.232 nan 8.250 nan 0.000 0.442 69 L N 0.745 121.780 121.223 -0.312 0.000 2.109 69 L HA -0.123 4.224 4.340 0.012 0.000 0.207 69 L C 1.677 178.357 176.870 -0.316 0.000 1.086 69 L CA 1.035 55.675 54.840 -0.332 0.000 0.760 69 L CB -0.021 41.787 42.059 -0.419 0.000 0.910 69 L HN 0.137 nan 8.230 nan 0.000 0.437 70 E N -0.932 119.016 120.200 -0.421 0.000 2.526 70 E HA 0.158 4.515 4.350 0.012 0.000 0.208 70 E C 1.435 177.906 176.600 -0.215 0.000 0.997 70 E CA 0.713 56.882 56.400 -0.385 0.000 0.961 70 E CB 1.123 30.410 29.700 -0.688 0.000 1.030 70 E HN 0.414 nan 8.360 nan 0.000 0.483 71 G N 1.216 109.921 108.800 -0.158 0.000 2.320 71 G HA2 -0.324 3.644 3.960 0.012 0.000 0.242 71 G HA3 -0.324 3.644 3.960 0.012 0.000 0.242 71 G C 0.576 175.462 174.900 -0.024 0.000 1.033 71 G CA 0.595 45.651 45.100 -0.074 0.000 0.620 71 G HN 0.334 nan 8.290 nan 0.000 0.517 72 V N -2.776 117.134 119.914 -0.006 0.000 3.074 72 V HA 0.919 5.047 4.120 0.012 0.000 0.314 72 V C -2.693 173.513 176.094 0.186 0.000 1.117 72 V CA -2.513 59.836 62.300 0.082 0.000 1.014 72 V CB 1.904 33.785 31.823 0.096 0.000 1.057 72 V HN 0.096 nan 8.190 nan 0.000 0.438 73 P HA 0.408 nan 4.420 nan 0.000 0.276 73 P C -0.317 177.074 177.300 0.152 0.000 1.244 73 P CA -0.477 62.744 63.100 0.200 0.000 0.801 73 P CB 0.461 32.249 31.700 0.146 0.000 1.006 74 L N 0.770 121.956 121.223 -0.061 0.000 2.483 74 L HA 0.109 4.457 4.340 0.012 0.000 0.275 74 L C 1.379 178.171 176.870 -0.131 0.000 1.220 74 L CA 0.039 54.708 54.840 -0.286 0.000 0.833 74 L CB -0.141 41.636 42.059 -0.470 0.000 1.102 74 L HN 0.504 nan 8.230 nan 0.000 0.490 75 T N -1.416 113.044 114.554 -0.157 0.000 2.802 75 T HA -0.035 4.322 4.350 0.012 0.000 0.305 75 T C 0.922 175.594 174.700 -0.047 0.000 1.053 75 T CA -0.220 61.803 62.100 -0.129 0.000 1.058 75 T CB 0.422 69.196 68.868 -0.156 0.000 0.988 75 T HN 0.431 nan 8.240 nan 0.000 0.539 76 F N 1.760 121.646 119.950 -0.107 0.000 2.095 76 F HA 0.001 4.535 4.527 0.012 0.000 0.298 76 F C 2.680 178.414 175.800 -0.109 0.000 1.104 76 F CA 1.813 59.770 58.000 -0.071 0.000 1.232 76 F CB -1.139 37.833 39.000 -0.047 0.000 0.987 76 F HN 0.786 nan 8.300 nan 0.000 0.475 77 A N 0.252 123.026 122.820 -0.077 0.000 1.927 77 A HA -0.198 4.129 4.320 0.012 0.000 0.220 77 A C 2.533 179.940 177.584 -0.295 0.000 1.185 77 A CA 2.062 53.971 52.037 -0.213 0.000 0.639 77 A CB -1.856 17.071 19.000 -0.121 0.000 0.820 77 A HN 0.526 nan 8.150 nan 0.000 0.451 78 G N -0.546 108.109 108.800 -0.241 0.000 2.421 78 G HA2 -0.249 3.719 3.960 0.012 0.000 0.216 78 G HA3 -0.249 3.719 3.960 0.012 0.000 0.216 78 G C 1.665 176.394 174.900 -0.285 0.000 1.171 78 G CA 1.137 46.079 45.100 -0.263 0.000 0.775 78 G HN 0.606 nan 8.290 nan 0.000 0.543 79 K N -0.048 120.167 120.400 -0.308 0.000 2.032 79 K HA -0.023 4.304 4.320 0.012 0.000 0.209 79 K C 2.436 178.905 176.600 -0.217 0.000 1.048 79 K CA 1.175 57.313 56.287 -0.248 0.000 0.927 79 K CB -0.283 32.047 32.500 -0.283 0.000 0.712 79 K HN 0.334 nan 8.250 nan 0.000 0.441 80 I N 1.286 121.580 120.570 -0.460 0.000 2.226 80 I HA -0.286 3.891 4.170 0.012 0.000 0.245 80 I C 2.273 178.172 176.117 -0.363 0.000 1.100 80 I CA 0.900 61.932 61.300 -0.447 0.000 1.374 80 I CB -0.370 37.212 38.000 -0.697 0.000 1.057 80 I HN 0.219 nan 8.210 nan 0.000 0.413 81 N N 1.205 119.683 118.700 -0.370 0.000 2.013 81 N HA -0.207 4.540 4.740 0.012 0.000 0.195 81 N C 1.949 177.393 175.510 -0.110 0.000 1.051 81 N CA 1.615 54.513 53.050 -0.254 0.000 0.851 81 N CB -0.066 38.298 38.487 -0.205 0.000 1.044 81 N HN 0.044 nan 8.380 nan 0.000 0.422 82 R N 0.756 121.211 120.500 -0.075 0.000 2.103 82 R HA -0.118 4.229 4.340 0.012 0.000 0.242 82 R C 2.234 178.566 176.300 0.053 0.000 1.142 82 R CA 0.613 56.715 56.100 0.005 0.000 0.960 82 R CB -1.498 28.812 30.300 0.016 0.000 0.858 82 R HN 0.404 nan 8.270 nan 0.000 0.439 83 L N 0.372 121.635 121.223 0.067 0.000 1.990 83 L HA -0.241 4.106 4.340 0.012 0.000 0.213 83 L C 2.291 179.132 176.870 -0.048 0.000 1.072 83 L CA 2.067 56.826 54.840 -0.135 0.000 0.755 83 L CB -0.578 41.345 42.059 -0.226 0.000 0.889 83 L HN 0.232 nan 8.230 nan 0.000 0.432 84 A N -0.201 122.675 122.820 0.093 0.000 1.902 84 A HA -0.218 4.110 4.320 0.012 0.000 0.217 84 A C 2.085 179.744 177.584 0.125 0.000 1.181 84 A CA 1.663 53.856 52.037 0.260 0.000 0.623 84 A CB -0.677 18.509 19.000 0.310 0.000 0.818 84 A HN 0.490 nan 8.150 nan 0.000 0.443 85 I N -0.860 119.749 120.570 0.065 0.000 2.163 85 I HA -0.329 3.848 4.170 0.012 0.000 0.243 85 I C 2.730 178.865 176.117 0.030 0.000 1.085 85 I CA 2.046 63.374 61.300 0.047 0.000 1.347 85 I CB -0.236 37.780 38.000 0.026 0.000 1.044 85 I HN 0.526 nan 8.210 nan 0.000 0.408 86 M N 0.310 119.915 119.600 0.009 0.000 2.086 86 M HA -0.199 4.289 4.480 0.012 0.000 0.261 86 M C 2.269 178.592 176.300 0.038 0.000 1.067 86 M CA 1.858 57.158 55.300 0.001 0.000 1.116 86 M CB -0.028 32.535 32.600 -0.061 0.000 1.348 86 M HN 0.019 nan 8.290 nan 0.000 0.407 87 V N 0.769 120.683 119.914 -0.001 0.000 2.261 87 V HA -0.279 3.848 4.120 0.012 0.000 0.246 87 V C 2.363 178.451 176.094 -0.011 0.000 1.047 87 V CA 2.157 64.418 62.300 -0.065 0.000 1.015 87 V CB -0.847 30.762 31.823 -0.358 0.000 0.642 87 V HN 0.511 nan 8.190 nan 0.000 0.446 88 R N 0.067 120.588 120.500 0.034 0.000 2.159 88 R HA -0.114 4.233 4.340 0.012 0.000 0.237 88 R C 2.391 178.711 176.300 0.033 0.000 1.131 88 R CA 1.268 57.398 56.100 0.050 0.000 0.982 88 R CB -0.730 29.616 30.300 0.077 0.000 0.868 88 R HN 0.620 nan 8.270 nan 0.000 0.453 89 G N 0.887 109.705 108.800 0.030 0.000 2.422 89 G HA2 -0.233 3.734 3.960 0.012 0.000 0.218 89 G HA3 -0.233 3.734 3.960 0.012 0.000 0.218 89 G C 1.166 176.079 174.900 0.022 0.000 1.146 89 G CA 0.594 45.709 45.100 0.024 0.000 0.769 89 G HN 0.263 nan 8.290 nan 0.000 0.547 90 N N -0.024 118.691 118.700 0.026 0.000 2.424 90 N HA 0.121 4.869 4.740 0.012 0.000 0.178 90 N C 2.000 177.513 175.510 0.005 0.000 1.060 90 N CA 0.178 53.241 53.050 0.021 0.000 0.901 90 N CB 0.134 38.645 38.487 0.040 0.000 0.979 90 N HN 0.277 nan 8.380 nan 0.000 0.451 91 L N -0.016 121.209 121.223 0.003 0.000 2.375 91 L HA 0.180 4.527 4.340 0.012 0.000 0.215 91 L C 1.790 178.664 176.870 0.007 0.000 1.108 91 L CA 0.315 55.155 54.840 0.001 0.000 0.830 91 L CB -0.082 41.979 42.059 0.004 0.000 0.959 91 L HN 0.045 nan 8.230 nan 0.000 0.457 92 A N -0.100 122.727 122.820 0.012 0.000 2.251 92 A HA 0.438 4.765 4.320 0.012 0.000 0.209 92 A C 1.169 178.758 177.584 0.008 0.000 1.187 92 A CA 0.534 52.578 52.037 0.011 0.000 0.823 92 A CB -0.260 18.749 19.000 0.015 0.000 0.846 92 A HN 0.274 nan 8.150 nan 0.000 0.486 100 A N 1.635 124.392 122.820 -0.105 0.000 2.506 100 A HA 0.659 4.987 4.320 0.012 0.000 0.320 100 A C -0.382 177.063 177.584 -0.231 0.000 1.424 100 A CA -0.163 51.781 52.037 -0.155 0.000 1.044 100 A CB 0.112 19.001 19.000 -0.185 0.000 1.140 100 A HN 0.242 nan 8.150 nan 0.000 0.538 101 L N 4.687 125.819 121.223 -0.152 0.000 2.257 101 L HA 0.429 4.776 4.340 0.012 0.000 0.290 101 L C -2.194 174.607 176.870 -0.116 0.000 1.044 101 L CA -2.099 52.664 54.840 -0.128 0.000 0.810 101 L CB 0.621 42.676 42.059 -0.005 0.000 1.193 101 L HN 0.377 nan 8.230 nan 0.000 0.425 102 P HA 0.334 nan 4.420 nan 0.000 0.276 102 P C -0.753 176.620 177.300 0.122 0.000 1.244 102 P CA -0.568 62.446 63.100 -0.143 0.000 0.801 102 P CB 1.296 32.788 31.700 -0.347 0.000 1.006 103 L N 2.165 123.464 121.223 0.128 0.000 2.381 103 L HA 0.500 4.847 4.340 0.012 0.000 0.274 103 L C -1.102 175.885 176.870 0.195 0.000 0.988 103 L CA -1.093 53.853 54.840 0.176 0.000 0.824 103 L CB 1.615 43.751 42.059 0.128 0.000 1.263 103 L HN 0.268 nan 8.230 nan 0.000 0.410 104 L N 4.813 126.177 121.223 0.235 0.000 2.322 104 L HA 0.816 5.163 4.340 0.012 0.000 0.281 104 L C -0.561 176.462 176.870 0.256 0.000 1.014 104 L CA 0.031 55.018 54.840 0.245 0.000 0.815 104 L CB 1.674 43.886 42.059 0.255 0.000 1.247 104 L HN 0.641 nan 8.230 nan 0.000 0.421 105 A N 3.312 126.287 122.820 0.259 0.000 2.355 105 A HA 0.951 5.278 4.320 0.012 0.000 0.317 105 A C -0.318 177.447 177.584 0.302 0.000 1.094 105 A CA 0.116 52.301 52.037 0.247 0.000 0.764 105 A CB 1.337 20.454 19.000 0.195 0.000 1.230 105 A HN 0.985 nan 8.150 nan 0.000 0.448 106 G N -0.505 108.467 108.800 0.286 0.000 2.684 106 G HA2 0.536 4.503 3.960 0.012 0.000 0.290 106 G HA3 0.536 4.503 3.960 0.012 0.000 0.290 106 G C -2.111 172.858 174.900 0.115 0.000 1.425 106 G CA -0.415 44.879 45.100 0.323 0.000 0.822 106 G HN 0.880 nan 8.290 nan 0.000 0.482 107 Y N 0.767 121.100 120.300 0.055 0.000 2.361 107 Y HA 0.535 5.092 4.550 0.012 0.000 0.337 107 Y C -1.052 174.764 175.900 -0.141 0.000 0.965 107 Y CA -0.858 57.223 58.100 -0.031 0.000 1.091 107 Y CB 2.329 40.904 38.460 0.192 0.000 1.182 107 Y HN 0.458 nan 8.280 nan 0.000 0.450 108 D N 6.671 126.744 120.400 -0.544 0.000 2.428 108 D HA 0.124 4.772 4.640 0.012 0.000 0.221 108 D C 1.253 177.363 176.300 -0.316 0.000 1.123 108 D CA -0.192 53.587 54.000 -0.369 0.000 0.869 108 D CB 0.449 40.997 40.800 -0.420 0.000 1.032 108 D HN 0.695 nan 8.370 nan 0.000 0.506 109 I N 1.186 121.644 120.570 -0.188 0.000 2.286 109 I HA -0.214 3.964 4.170 0.012 0.000 0.248 109 I C 0.952 176.949 176.117 -0.201 0.000 1.115 109 I CA 1.071 62.253 61.300 -0.197 0.000 1.392 109 I CB -0.494 37.273 38.000 -0.388 0.000 1.065 109 I HN 0.261 nan 8.210 nan 0.000 0.418 110 H N 1.998 120.997 119.070 -0.119 0.000 2.559 110 H HA 0.365 4.928 4.556 0.012 0.000 0.273 110 H C 1.289 176.564 175.328 -0.089 0.000 1.000 110 H CA 0.348 56.349 56.048 -0.078 0.000 1.195 110 H CB -0.364 29.368 29.762 -0.051 0.000 1.368 110 H HN 0.501 nan 8.280 nan 0.000 0.592 111 A N 0.722 123.511 122.820 -0.051 0.000 2.511 111 A HA 0.100 4.427 4.320 0.012 0.000 0.242 111 A C 1.658 179.198 177.584 -0.073 0.000 1.069 111 A CA 0.369 52.347 52.037 -0.097 0.000 0.763 111 A CB 0.183 19.053 19.000 -0.217 0.000 1.001 111 A HN 0.529 nan 8.150 nan 0.000 0.498 112 S N 1.405 117.075 115.700 -0.049 0.000 2.356 112 S HA -0.131 4.346 4.470 0.012 0.000 0.223 112 S C 0.630 175.206 174.600 -0.040 0.000 1.032 112 S CA 1.348 59.528 58.200 -0.034 0.000 1.005 112 S CB -0.319 62.868 63.200 -0.022 0.000 0.867 112 S HN 0.815 nan 8.310 nan 0.000 0.449 113 D N 2.417 122.784 120.400 -0.055 0.000 2.373 113 D HA 0.417 5.065 4.640 0.012 0.000 0.227 113 D C -2.221 174.035 176.300 -0.074 0.000 1.091 113 D CA -2.699 51.271 54.000 -0.049 0.000 0.840 113 D CB 1.633 42.408 40.800 -0.041 0.000 1.060 113 D HN -0.038 nan 8.370 nan 0.000 0.502 114 P HA -0.073 nan 4.420 nan 0.000 0.226 114 P C 1.173 178.483 177.300 0.017 0.000 1.153 114 P CA 0.573 63.674 63.100 0.002 0.000 0.777 114 P CB 0.422 32.171 31.700 0.082 0.000 0.794 115 Q N -0.229 119.570 119.800 -0.002 0.000 2.079 115 Q HA -0.034 4.313 4.340 0.012 0.000 0.200 115 Q C 1.519 177.496 176.000 -0.038 0.000 0.974 115 Q CA 1.687 57.493 55.803 0.006 0.000 0.840 115 Q CB -0.758 27.987 28.738 0.011 0.000 0.898 115 Q HN 0.339 nan 8.270 nan 0.000 0.430 116 S N -0.911 114.744 115.700 -0.076 0.000 2.561 116 S HA 0.486 4.963 4.470 0.012 0.000 0.245 116 S C 1.209 175.688 174.600 -0.203 0.000 1.001 116 S CA 0.187 58.325 58.200 -0.104 0.000 1.002 116 S CB 0.623 63.783 63.200 -0.067 0.000 0.805 116 S HN 0.255 nan 8.310 nan 0.000 0.458 117 A N 1.322 123.947 122.820 -0.325 0.000 2.168 117 A HA 0.446 4.773 4.320 0.012 0.000 0.215 117 A C 1.386 178.584 177.584 -0.643 0.000 1.152 117 A CA 0.389 52.041 52.037 -0.643 0.000 0.716 117 A CB -0.893 17.371 19.000 -1.227 0.000 0.794 117 A HN 0.663 nan 8.150 nan 0.000 0.465 118 G N -0.037 108.554 108.800 -0.349 0.000 2.491 118 G HA2 0.448 4.415 3.960 0.012 0.000 0.242 118 G HA3 0.448 4.415 3.960 0.012 0.000 0.242 118 G C -0.106 174.668 174.900 -0.210 0.000 1.266 118 G CA -0.398 44.583 45.100 -0.198 0.000 0.844 118 G HN 0.274 nan 8.290 nan 0.000 0.571 119 R N 0.984 121.380 120.500 -0.173 0.000 2.621 119 R HA 0.473 4.820 4.340 0.012 0.000 0.284 119 R C -0.989 175.348 176.300 0.062 0.000 0.998 119 R CA -0.701 55.316 56.100 -0.138 0.000 0.895 119 R CB 2.276 32.280 30.300 -0.492 0.000 1.195 119 R HN 0.470 nan 8.270 nan 0.000 0.450 120 I N 2.189 122.820 120.570 0.101 0.000 2.499 120 I HA 0.412 4.590 4.170 0.012 0.000 0.288 120 I C -0.633 175.574 176.117 0.150 0.000 1.048 120 I CA -1.093 60.289 61.300 0.137 0.000 1.062 120 I CB 2.491 40.544 38.000 0.087 0.000 1.238 120 I HN 0.097 nan 8.210 nan 0.000 0.426 121 V N 4.725 124.747 119.914 0.179 0.000 2.531 121 V HA 0.546 4.673 4.120 0.012 0.000 0.301 121 V C -0.088 176.066 176.094 0.100 0.000 1.034 121 V CA -0.421 61.956 62.300 0.129 0.000 0.865 121 V CB 2.032 33.940 31.823 0.141 0.000 0.995 121 V HN 0.901 nan 8.190 nan 0.000 0.424 122 S N 3.653 119.349 115.700 -0.005 0.000 2.677 122 S HA 0.893 5.370 4.470 0.012 0.000 0.304 122 S C -1.195 173.322 174.600 -0.139 0.000 1.108 122 S CA -0.692 57.545 58.200 0.063 0.000 0.944 122 S CB 2.075 65.306 63.200 0.052 0.000 1.127 122 S HN 0.279 nan 8.310 nan 0.000 0.511 123 F N 1.293 121.266 119.950 0.038 0.000 2.520 123 F HA 0.461 4.995 4.527 0.013 0.000 0.322 123 F C 0.248 176.048 175.800 -0.000 0.000 1.103 123 F CA -0.781 57.240 58.000 0.035 0.000 0.926 123 F CB 1.638 40.652 39.000 0.024 0.000 1.154 123 F HN 0.778 nan 8.300 nan 0.000 0.453 124 D N 1.248 121.714 120.400 0.110 0.000 2.451 124 D HA 0.379 5.026 4.640 0.012 0.000 0.259 124 D C 1.158 177.497 176.300 0.065 0.000 1.201 124 D CA -0.312 53.717 54.000 0.049 0.000 1.028 124 D CB 0.394 41.186 40.800 -0.013 0.000 1.095 124 D HN 0.539 nan 8.370 nan 0.000 0.539 125 A N -0.000 122.836 122.820 0.027 0.000 1.958 125 A HA -0.041 4.286 4.320 0.012 0.000 0.221 125 A C 1.999 179.599 177.584 0.027 0.000 1.178 125 A CA 2.408 54.456 52.037 0.019 0.000 0.642 125 A CB -1.216 17.786 19.000 0.003 0.000 0.816 125 A HN 0.756 nan 8.150 nan 0.000 0.453 126 A N -2.120 120.720 122.820 0.033 0.000 2.379 126 A HA 0.461 4.788 4.320 0.012 0.000 0.236 126 A C 1.568 179.196 177.584 0.072 0.000 1.272 126 A CA 0.973 53.032 52.037 0.036 0.000 0.886 126 A CB -0.914 18.096 19.000 0.018 0.000 0.962 126 A HN 1.948 nan 8.150 nan 0.000 0.504 127 G N -1.377 107.496 108.800 0.122 0.000 2.136 127 G HA2 -0.047 3.920 3.960 0.012 0.000 0.242 127 G HA3 -0.047 3.920 3.960 0.012 0.000 0.242 127 G C 0.576 175.671 174.900 0.325 0.000 0.989 127 G CA 0.129 45.359 45.100 0.217 0.000 0.682 127 G HN 1.411 nan 8.290 nan 0.000 0.522 128 G N 0.306 109.220 108.800 0.189 0.000 2.338 128 G HA2 0.544 4.511 3.960 0.012 0.000 0.298 128 G HA3 0.544 4.511 3.960 0.012 0.000 0.298 128 G C 0.748 175.608 174.900 -0.066 0.000 1.140 128 G CA -0.170 44.969 45.100 0.065 0.000 0.860 128 G HN 0.825 nan 8.290 nan 0.000 0.470 129 W N 1.565 122.693 121.300 -0.287 0.000 2.129 129 W HA 0.516 5.183 4.660 0.012 0.000 0.349 129 W C -0.538 175.734 176.519 -0.413 0.000 1.279 129 W CA -1.177 55.725 57.345 -0.739 0.000 1.306 129 W CB 0.361 29.396 29.460 -0.709 0.000 1.140 129 W HN 0.478 nan 8.180 nan 0.000 0.613 130 N N 0.922 119.495 118.700 -0.212 0.000 2.455 130 N HA 0.330 5.077 4.740 0.012 0.000 0.285 130 N C -1.593 173.920 175.510 0.005 0.000 1.080 130 N CA -0.622 52.309 53.050 -0.198 0.000 0.932 130 N CB 1.890 40.254 38.487 -0.205 0.000 1.610 130 N HN 0.321 nan 8.380 nan 0.000 0.493 131 I N 2.121 122.728 120.570 0.062 0.000 2.365 131 I HA 0.202 4.379 4.170 0.012 0.000 0.291 131 I C -0.083 176.042 176.117 0.014 0.000 1.004 131 I CA -0.536 60.828 61.300 0.107 0.000 1.311 131 I CB 1.307 39.419 38.000 0.186 0.000 1.401 131 I HN 0.392 nan 8.210 nan 0.000 0.491 132 E N 6.020 126.224 120.200 0.007 0.000 2.152 132 E HA 0.165 4.522 4.350 0.012 0.000 0.285 132 E C -0.051 176.514 176.600 -0.057 0.000 1.043 132 E CA 0.019 56.389 56.400 -0.050 0.000 0.839 132 E CB 1.056 30.721 29.700 -0.058 0.000 1.069 132 E HN 0.518 nan 8.360 nan 0.000 0.399 133 E N 1.568 121.721 120.200 -0.079 0.000 2.498 133 E HA 0.040 4.397 4.350 0.012 0.000 0.203 133 E C 0.698 177.241 176.600 -0.095 0.000 1.013 133 E CA 0.024 56.386 56.400 -0.064 0.000 0.927 133 E CB 0.527 30.200 29.700 -0.045 0.000 1.012 133 E HN 0.401 nan 8.360 nan 0.000 0.482 134 E N -0.177 119.913 120.200 -0.184 0.000 2.442 134 E HA 0.015 4.372 4.350 0.012 0.000 0.195 134 E C 1.170 177.545 176.600 -0.375 0.000 1.030 134 E CA 0.530 56.755 56.400 -0.291 0.000 0.869 134 E CB 0.518 29.943 29.700 -0.458 0.000 0.857 134 E HN 0.374 nan 8.360 nan 0.000 0.505 135 G N 0.770 109.407 108.800 -0.271 0.000 2.279 135 G HA2 -0.264 3.703 3.960 0.012 0.000 0.223 135 G HA3 -0.264 3.703 3.960 0.012 0.000 0.223 135 G C 0.000 174.755 174.900 -0.242 0.000 1.015 135 G CA 0.343 45.332 45.100 -0.184 0.000 0.621 135 G HN 0.315 nan 8.290 nan 0.000 0.506 136 Y N -1.089 119.020 120.300 -0.318 0.000 2.638 136 Y HA 0.917 5.474 4.550 0.012 0.000 0.339 136 Y C -0.401 175.435 175.900 -0.107 0.000 1.084 136 Y CA -1.170 56.800 58.100 -0.218 0.000 1.068 136 Y CB 1.353 39.626 38.460 -0.311 0.000 1.294 136 Y HN 0.433 nan 8.280 nan 0.000 0.480 137 Q N 1.048 120.948 119.800 0.167 0.000 2.647 137 Q HA 0.814 5.161 4.340 0.012 0.000 0.283 137 Q C -2.167 173.907 176.000 0.124 0.000 0.943 137 Q CA -0.246 55.620 55.803 0.105 0.000 0.813 137 Q CB 2.365 31.125 28.738 0.037 0.000 1.477 137 Q HN 1.350 nan 8.270 nan 0.000 0.393 138 A N 0.914 123.790 122.820 0.094 0.000 2.547 138 A HA 0.815 5.142 4.320 0.012 0.000 0.297 138 A C -1.367 176.251 177.584 0.056 0.000 1.056 138 A CA 0.005 52.089 52.037 0.079 0.000 0.688 138 A CB 1.200 20.248 19.000 0.081 0.000 1.282 138 A HN 1.357 nan 8.150 nan 0.000 0.400 139 V N -0.778 119.168 119.914 0.053 0.000 3.040 139 V HA 1.043 5.170 4.120 0.012 0.000 0.312 139 V C 0.295 176.408 176.094 0.032 0.000 1.115 139 V CA 0.107 62.429 62.300 0.038 0.000 0.998 139 V CB 1.028 32.876 31.823 0.042 0.000 1.042 139 V HN 2.944 nan 8.190 nan 0.000 0.433 140 G N 2.105 110.917 108.800 0.020 0.000 2.525 140 G HA2 0.095 4.062 3.960 0.012 0.000 0.685 140 G HA3 0.095 4.062 3.960 0.012 0.000 0.685 140 G C 0.538 175.452 174.900 0.023 0.000 1.290 140 G CA 0.364 45.477 45.100 0.021 0.000 0.915 140 G HN 2.276 nan 8.290 nan 0.000 0.548 141 S N -1.144 114.576 115.700 0.033 0.000 2.383 141 S HA 0.083 4.561 4.470 0.012 0.000 0.229 141 S C 2.274 176.928 174.600 0.090 0.000 1.030 141 S CA 2.144 60.372 58.200 0.047 0.000 1.002 141 S CB -0.300 62.931 63.200 0.052 0.000 0.829 141 S HN 2.194 nan 8.310 nan 0.000 0.467 142 G N 1.204 110.080 108.800 0.127 0.000 3.181 142 G HA2 0.196 4.163 3.960 0.012 0.000 0.219 142 G HA3 0.196 4.163 3.960 0.012 0.000 0.219 142 G C 1.319 176.306 174.900 0.145 0.000 1.182 142 G CA 0.416 45.665 45.100 0.248 0.000 0.791 142 G HN 0.683 nan 8.290 nan 0.000 0.537 143 S N 0.224 115.945 115.700 0.036 0.000 2.382 143 S HA -0.036 4.441 4.470 0.012 0.000 0.228 143 S C 2.184 176.756 174.600 -0.047 0.000 1.027 143 S CA 0.437 58.643 58.200 0.010 0.000 0.991 143 S CB -0.264 62.936 63.200 0.001 0.000 0.823 143 S HN 0.234 nan 8.310 nan 0.000 0.469 144 L N -0.424 120.681 121.223 -0.198 0.000 2.027 144 L HA -0.012 4.335 4.340 0.012 0.000 0.206 144 L C 2.533 179.252 176.870 -0.252 0.000 1.074 144 L CA 1.671 56.331 54.840 -0.301 0.000 0.745 144 L CB -0.826 40.918 42.059 -0.525 0.000 0.898 144 L HN 0.330 nan 8.230 nan 0.000 0.433 145 F N 0.083 120.038 119.950 0.008 0.000 2.146 145 F HA -0.106 4.428 4.527 0.012 0.000 0.298 145 F C 2.677 178.479 175.800 0.002 0.000 1.096 145 F CA 0.938 58.940 58.000 0.004 0.000 1.275 145 F CB -1.162 37.835 39.000 -0.004 0.000 1.008 145 F HN 0.010 nan 8.300 nan 0.000 0.480 146 A N 0.336 123.263 122.820 0.178 0.000 1.883 146 A HA -0.225 4.102 4.320 0.012 0.000 0.217 146 A C 2.265 179.867 177.584 0.030 0.000 1.186 146 A CA 1.873 53.969 52.037 0.098 0.000 0.624 146 A CB -0.749 18.305 19.000 0.090 0.000 0.822 146 A HN 0.325 nan 8.150 nan 0.000 0.444 147 K N -0.364 120.058 120.400 0.037 0.000 2.057 147 K HA -0.072 4.255 4.320 0.012 0.000 0.207 147 K C 2.305 178.901 176.600 -0.007 0.000 1.049 147 K CA 1.468 57.784 56.287 0.048 0.000 0.931 147 K CB -0.163 32.417 32.500 0.133 0.000 0.714 147 K HN 0.428 nan 8.250 nan 0.000 0.440 148 S N 0.145 115.856 115.700 0.019 0.000 2.428 148 S HA -0.101 4.376 4.470 0.012 0.000 0.230 148 S C 1.899 176.501 174.600 0.004 0.000 1.014 148 S CA 1.136 59.351 58.200 0.025 0.000 0.957 148 S CB -0.039 63.188 63.200 0.045 0.000 0.784 148 S HN 0.332 nan 8.310 nan 0.000 0.499 149 S N 1.429 117.131 115.700 0.003 0.000 2.371 149 S HA 0.044 4.521 4.470 0.012 0.000 0.224 149 S C 1.892 176.441 174.600 -0.085 0.000 1.029 149 S CA 0.798 58.996 58.200 -0.004 0.000 0.978 149 S CB -0.294 62.928 63.200 0.037 0.000 0.833 149 S HN 0.437 nan 8.310 nan 0.000 0.466 150 M N 0.962 120.432 119.600 -0.218 0.000 2.213 150 M HA -0.066 4.421 4.480 0.012 0.000 0.263 150 M C 2.314 178.323 176.300 -0.484 0.000 1.062 150 M CA 1.332 56.372 55.300 -0.432 0.000 1.105 150 M CB -0.341 31.767 32.600 -0.819 0.000 1.385 150 M HN 0.343 nan 8.290 nan 0.000 0.417 151 K N 0.637 120.819 120.400 -0.363 0.000 2.063 151 K HA -0.178 4.149 4.320 0.012 0.000 0.208 151 K C 1.859 178.473 176.600 0.023 0.000 1.048 151 K CA 1.273 57.519 56.287 -0.068 0.000 0.928 151 K CB 0.179 32.716 32.500 0.062 0.000 0.713 151 K HN 0.142 nan 8.250 nan 0.000 0.442 152 K N 0.150 120.550 120.400 0.000 0.000 2.186 152 K HA 0.015 4.343 4.320 0.012 0.000 0.202 152 K C 1.916 178.538 176.600 0.038 0.000 1.052 152 K CA 0.718 57.024 56.287 0.031 0.000 0.965 152 K CB 0.222 32.737 32.500 0.025 0.000 0.746 152 K HN 0.252 nan 8.250 nan 0.000 0.457 153 L N -0.541 120.698 121.223 0.025 0.000 2.554 153 L HA 0.048 4.396 4.340 0.012 0.000 0.225 153 L C 2.037 178.965 176.870 0.097 0.000 1.104 153 L CA 0.061 54.926 54.840 0.042 0.000 0.866 153 L CB -0.229 41.844 42.059 0.023 0.000 1.047 153 L HN -0.004 nan 8.230 nan 0.000 0.468 154 Y N 1.673 121.949 120.300 -0.040 0.000 2.293 154 Y HA -0.250 4.307 4.550 0.012 0.000 0.291 154 Y C 2.817 178.745 175.900 0.047 0.000 1.137 154 Y CA 1.054 59.161 58.100 0.012 0.000 1.202 154 Y CB -0.274 38.226 38.460 0.067 0.000 0.990 154 Y HN 0.267 nan 8.280 nan 0.000 0.537 155 S N -0.439 115.289 115.700 0.046 0.000 2.420 155 S HA -0.300 4.178 4.470 0.012 0.000 0.237 155 S C 1.547 176.097 174.600 -0.082 0.000 1.023 155 S CA 1.681 59.857 58.200 -0.040 0.000 0.991 155 S CB -0.627 62.585 63.200 0.019 0.000 0.792 155 S HN 0.691 nan 8.310 nan 0.000 0.488 156 Q N 0.501 120.268 119.800 -0.056 0.000 2.403 156 Q HA 0.271 4.619 4.340 0.012 0.000 0.203 156 Q C -0.480 175.476 176.000 -0.073 0.000 0.932 156 Q CA -0.040 55.733 55.803 -0.050 0.000 0.945 156 Q CB 0.256 28.981 28.738 -0.021 0.000 1.045 156 Q HN 0.381 nan 8.270 nan 0.000 0.511 157 V N 1.590 121.421 119.914 -0.139 0.000 2.432 157 V HA 0.061 4.188 4.120 0.012 0.000 0.271 157 V C 0.991 177.020 176.094 -0.107 0.000 1.046 157 V CA 0.642 62.871 62.300 -0.118 0.000 0.945 157 V CB 1.169 32.914 31.823 -0.130 0.000 0.992 157 V HN 0.387 nan 8.190 nan 0.000 0.471 158 T N -0.620 113.903 114.554 -0.051 0.000 3.010 158 T HA 0.221 4.578 4.350 0.012 0.000 0.253 158 T C 0.141 174.850 174.700 0.015 0.000 0.939 158 T CA 0.162 62.249 62.100 -0.022 0.000 0.910 158 T CB 0.457 69.308 68.868 -0.028 0.000 1.226 158 T HN 0.659 nan 8.240 nan 0.000 0.508 159 D N -0.123 120.255 120.400 -0.037 0.000 2.798 159 D HA 0.443 5.091 4.640 0.012 0.000 0.308 159 D C 1.337 177.366 176.300 -0.453 0.000 1.187 159 D CA -0.232 53.712 54.000 -0.094 0.000 1.033 159 D CB 0.697 41.446 40.800 -0.086 0.000 1.445 159 D HN 0.040 nan 8.370 nan 0.000 0.550 160 G N -0.768 107.575 108.800 -0.763 0.000 2.443 160 G HA2 -0.212 3.755 3.960 0.012 0.000 0.219 160 G HA3 -0.212 3.755 3.960 0.012 0.000 0.219 160 G C 0.964 175.549 174.900 -0.524 0.000 1.131 160 G CA 0.668 45.018 45.100 -1.249 0.000 0.775 160 G HN 0.530 nan 8.290 nan 0.000 0.547 161 D N 0.813 121.034 120.400 -0.297 0.000 2.123 161 D HA -0.109 4.538 4.640 0.012 0.000 0.200 161 D C 2.918 179.137 176.300 -0.134 0.000 0.976 161 D CA 1.437 55.334 54.000 -0.172 0.000 0.831 161 D CB 0.041 40.772 40.800 -0.115 0.000 0.974 161 D HN 0.401 nan 8.370 nan 0.000 0.469 162 S N -0.239 115.385 115.700 -0.127 0.000 2.383 162 S HA -0.048 4.430 4.470 0.012 0.000 0.227 162 S C 2.285 176.853 174.600 -0.053 0.000 1.026 162 S CA 1.288 59.442 58.200 -0.076 0.000 0.981 162 S CB -0.860 62.303 63.200 -0.062 0.000 0.818 162 S HN 0.223 nan 8.310 nan 0.000 0.472 163 G N 2.240 110.987 108.800 -0.087 0.000 2.476 163 G HA2 -0.152 3.815 3.960 0.012 0.000 0.218 163 G HA3 -0.152 3.815 3.960 0.012 0.000 0.218 163 G C 1.394 176.307 174.900 0.021 0.000 1.164 163 G CA 0.962 46.068 45.100 0.009 0.000 0.768 163 G HN 0.445 nan 8.290 nan 0.000 0.560 164 L N 0.072 121.267 121.223 -0.047 0.000 2.046 164 L HA -0.029 4.318 4.340 0.012 0.000 0.208 164 L C 2.944 179.816 176.870 0.003 0.000 1.077 164 L CA 1.637 56.470 54.840 -0.012 0.000 0.747 164 L CB -0.369 41.663 42.059 -0.044 0.000 0.896 164 L HN 0.289 nan 8.230 nan 0.000 0.432 165 R N -0.675 119.816 120.500 -0.014 0.000 2.070 165 R HA -0.151 4.196 4.340 0.012 0.000 0.233 165 R C 2.165 178.474 176.300 0.014 0.000 1.137 165 R CA 1.771 57.867 56.100 -0.008 0.000 0.945 165 R CB -0.233 30.052 30.300 -0.025 0.000 0.845 165 R HN 0.221 nan 8.270 nan 0.000 0.430 166 V N 1.322 121.252 119.914 0.026 0.000 2.332 166 V HA -0.285 3.842 4.120 0.012 0.000 0.248 166 V C 2.534 178.661 176.094 0.055 0.000 1.055 166 V CA 2.021 64.348 62.300 0.045 0.000 1.038 166 V CB -0.831 31.038 31.823 0.077 0.000 0.651 166 V HN 0.562 nan 8.190 nan 0.000 0.450 167 A N -0.519 122.343 122.820 0.070 0.000 1.908 167 A HA -0.182 4.145 4.320 0.012 0.000 0.218 167 A C 2.391 180.019 177.584 0.074 0.000 1.181 167 A CA 2.227 54.310 52.037 0.077 0.000 0.627 167 A CB -0.684 18.371 19.000 0.091 0.000 0.818 167 A HN 0.350 nan 8.150 nan 0.000 0.445 168 V N -0.328 119.626 119.914 0.067 0.000 2.453 168 V HA -0.220 3.907 4.120 0.012 0.000 0.247 168 V C 2.476 178.633 176.094 0.104 0.000 1.048 168 V CA 2.206 64.556 62.300 0.083 0.000 1.049 168 V CB -0.556 31.307 31.823 0.066 0.000 0.672 168 V HN 0.770 nan 8.190 nan 0.000 0.457 169 E N 0.281 120.524 120.200 0.071 0.000 2.051 169 E HA -0.230 4.128 4.350 0.012 0.000 0.192 169 E C 2.260 178.942 176.600 0.135 0.000 0.991 169 E CA 1.413 57.864 56.400 0.085 0.000 0.799 169 E CB -0.278 29.441 29.700 0.031 0.000 0.748 169 E HN 0.560 nan 8.360 nan 0.000 0.449 170 A N 0.969 123.843 122.820 0.089 0.000 1.892 170 A HA -0.197 4.131 4.320 0.012 0.000 0.218 170 A C 2.201 179.847 177.584 0.103 0.000 1.188 170 A CA 1.363 53.447 52.037 0.079 0.000 0.631 170 A CB -0.759 18.264 19.000 0.038 0.000 0.822 170 A HN 0.348 nan 8.150 nan 0.000 0.447 171 L N -2.264 119.025 121.223 0.109 0.000 2.275 171 L HA -0.156 4.191 4.340 0.012 0.000 0.215 171 L C 2.509 179.445 176.870 0.110 0.000 1.119 171 L CA 1.369 56.269 54.840 0.101 0.000 0.790 171 L CB -0.465 41.652 42.059 0.098 0.000 0.919 171 L HN 0.642 nan 8.230 nan 0.000 0.443 172 Y N 0.971 121.286 120.300 0.024 0.000 2.184 172 Y HA -0.239 4.318 4.550 0.011 0.000 0.290 172 Y C 2.331 178.227 175.900 -0.007 0.000 1.129 172 Y CA 1.585 59.690 58.100 0.009 0.000 1.144 172 Y CB -0.016 38.452 38.460 0.013 0.000 0.995 172 Y HN 0.166 nan 8.280 nan 0.000 0.513 173 D N 0.162 120.645 120.400 0.138 0.000 2.178 173 D HA -0.179 4.468 4.640 0.012 0.000 0.201 173 D C 2.210 178.475 176.300 -0.059 0.000 0.980 173 D CA 1.337 55.357 54.000 0.033 0.000 0.842 173 D CB -0.423 40.439 40.800 0.102 0.000 0.948 173 D HN 0.501 nan 8.370 nan 0.000 0.472 174 A N 1.089 123.916 122.820 0.013 0.000 1.877 174 A HA -0.035 4.292 4.320 0.012 0.000 0.216 174 A C 2.304 179.831 177.584 -0.095 0.000 1.186 174 A CA 2.027 54.092 52.037 0.046 0.000 0.620 174 A CB -0.630 18.438 19.000 0.112 0.000 0.822 174 A HN 0.230 nan 8.150 nan 0.000 0.443 175 A N -0.714 122.025 122.820 -0.136 0.000 2.121 175 A HA -0.112 4.216 4.320 0.012 0.000 0.218 175 A C 1.773 179.190 177.584 -0.279 0.000 1.154 175 A CA 1.873 53.799 52.037 -0.185 0.000 0.679 175 A CB -0.449 18.436 19.000 -0.191 0.000 0.795 175 A HN 0.474 nan 8.150 nan 0.000 0.458 176 D N -0.365 119.822 120.400 -0.355 0.000 2.194 176 D HA -0.062 4.585 4.640 0.012 0.000 0.204 176 D C 0.801 176.892 176.300 -0.349 0.000 0.964 176 D CA 1.081 54.861 54.000 -0.368 0.000 0.846 176 D CB 0.027 40.613 40.800 -0.356 0.000 0.962 176 D HN 0.395 nan 8.370 nan 0.000 0.490 177 D N -0.662 119.436 120.400 -0.504 0.000 2.441 177 D HA 0.060 4.707 4.640 0.012 0.000 0.210 177 D C -0.397 175.515 176.300 -0.647 0.000 1.102 177 D CA 0.003 53.555 54.000 -0.747 0.000 0.840 177 D CB 0.876 40.800 40.800 -1.460 0.000 0.990 177 D HN 0.181 nan 8.370 nan 0.000 0.505 178 D N -0.207 119.965 120.400 -0.380 0.000 2.502 178 D HA 0.116 4.764 4.640 0.012 0.000 0.249 178 D C 1.104 177.354 176.300 -0.084 0.000 1.092 178 D CA -0.445 53.490 54.000 -0.109 0.000 0.839 178 D CB 1.580 42.431 40.800 0.085 0.000 1.264 178 D HN -0.204 nan 8.370 nan 0.000 0.511 179 S N 2.280 117.949 115.700 -0.051 0.000 2.522 179 S HA 0.026 4.503 4.470 0.012 0.000 0.227 179 S C 1.698 176.280 174.600 -0.030 0.000 0.986 179 S CA 0.456 58.627 58.200 -0.050 0.000 0.929 179 S CB 0.122 63.298 63.200 -0.040 0.000 0.769 179 S HN 0.436 nan 8.310 nan 0.000 0.529 180 A N 0.877 123.692 122.820 -0.008 0.000 2.178 180 A HA 0.321 4.648 4.320 0.012 0.000 0.211 180 A C 0.979 178.561 177.584 -0.003 0.000 1.157 180 A CA 0.313 52.350 52.037 -0.001 0.000 0.780 180 A CB -0.291 18.718 19.000 0.014 0.000 0.828 180 A HN 0.440 nan 8.150 nan 0.000 0.476 181 T N 0.695 115.243 114.554 -0.010 0.000 2.767 181 T HA 0.514 4.871 4.350 0.012 0.000 0.284 181 T C 0.363 175.038 174.700 -0.042 0.000 0.973 181 T CA 0.025 62.118 62.100 -0.013 0.000 0.996 181 T CB 1.447 70.316 68.868 0.003 0.000 0.927 181 T HN 0.322 nan 8.240 nan 0.000 0.456 182 G N 1.761 110.540 108.800 -0.036 0.000 2.372 182 G HA2 0.552 4.519 3.960 0.012 0.000 0.283 182 G HA3 0.552 4.519 3.960 0.012 0.000 0.283 182 G C 0.434 175.296 174.900 -0.063 0.000 1.177 182 G CA -0.573 44.495 45.100 -0.053 0.000 0.842 182 G HN 0.849 nan 8.290 nan 0.000 0.503 183 G N 0.985 109.729 108.800 -0.093 0.000 2.532 183 G HA2 0.597 4.564 3.960 0.012 0.000 0.291 183 G HA3 0.597 4.564 3.960 0.012 0.000 0.291 183 G C -2.572 172.284 174.900 -0.075 0.000 1.349 183 G CA -1.133 43.914 45.100 -0.087 0.000 1.038 183 G HN 0.518 nan 8.290 nan 0.000 0.518 184 P HA 0.179 nan 4.420 nan 0.000 0.276 184 P C -0.979 176.138 177.300 -0.304 0.000 1.264 184 P CA -0.202 62.769 63.100 -0.214 0.000 0.769 184 P CB 0.989 32.672 31.700 -0.028 0.000 0.840 185 D N 3.576 123.724 120.400 -0.420 0.000 2.393 185 D HA 0.067 4.714 4.640 0.012 0.000 0.232 185 D C 1.013 177.103 176.300 -0.349 0.000 1.192 185 D CA -0.007 53.817 54.000 -0.293 0.000 0.882 185 D CB 0.456 41.130 40.800 -0.211 0.000 1.038 185 D HN 0.229 nan 8.370 nan 0.000 0.499 186 L N 3.159 124.263 121.223 -0.198 0.000 2.179 186 L HA -0.097 4.251 4.340 0.012 0.000 0.208 186 L C 2.263 179.111 176.870 -0.037 0.000 1.096 186 L CA 0.317 55.102 54.840 -0.092 0.000 0.779 186 L CB -0.122 41.939 42.059 0.003 0.000 0.922 186 L HN 0.321 nan 8.230 nan 0.000 0.443 187 V N -0.006 119.880 119.914 -0.046 0.000 2.287 187 V HA -0.275 3.852 4.120 0.012 0.000 0.248 187 V C 2.391 178.474 176.094 -0.019 0.000 1.053 187 V CA 1.821 64.107 62.300 -0.023 0.000 1.027 187 V CB -0.582 31.226 31.823 -0.026 0.000 0.646 187 V HN 0.421 nan 8.190 nan 0.000 0.447 188 R N -0.520 119.953 120.500 -0.045 0.000 2.300 188 R HA 0.246 4.593 4.340 0.012 0.000 0.199 188 R C 1.397 177.693 176.300 -0.005 0.000 0.920 188 R CA 0.599 56.683 56.100 -0.027 0.000 1.046 188 R CB 0.369 30.643 30.300 -0.042 0.000 0.984 188 R HN 0.611 nan 8.270 nan 0.000 0.493 189 G N 2.031 110.820 108.800 -0.018 0.000 2.298 189 G HA2 -0.250 3.717 3.960 0.012 0.000 0.287 189 G HA3 -0.250 3.717 3.960 0.012 0.000 0.287 189 G C -0.123 174.851 174.900 0.124 0.000 1.075 189 G CA 0.032 45.211 45.100 0.132 0.000 0.960 189 G HN 0.238 nan 8.290 nan 0.000 0.502 190 I N -0.481 119.962 120.570 -0.213 0.000 2.406 190 I HA 0.692 4.870 4.170 0.012 0.000 0.290 190 I C -0.142 175.743 176.117 -0.385 0.000 0.999 190 I CA -0.973 60.261 61.300 -0.110 0.000 1.124 190 I CB 1.244 39.190 38.000 -0.089 0.000 1.289 190 I HN -0.026 nan 8.210 nan 0.000 0.441 191 F N 5.199 125.157 119.950 0.012 0.000 2.631 191 F HA 0.618 5.150 4.527 0.008 0.000 0.328 191 F C -2.328 173.479 175.800 0.012 0.000 1.067 191 F CA -2.741 55.270 58.000 0.017 0.000 0.969 191 F CB 0.632 39.642 39.000 0.017 0.000 1.332 191 F HN 0.185 nan 8.300 nan 0.000 0.490 192 P HA 0.121 nan 4.420 nan 0.000 0.268 192 P C -0.498 176.860 177.300 0.096 0.000 1.208 192 P CA -0.202 62.968 63.100 0.116 0.000 0.777 192 P CB 0.290 32.058 31.700 0.112 0.000 0.875 193 T N -0.746 113.836 114.554 0.046 0.000 2.909 193 T HA 0.754 5.111 4.350 0.012 0.000 0.286 193 T C -0.301 174.410 174.700 0.019 0.000 1.002 193 T CA -0.666 61.443 62.100 0.016 0.000 1.074 193 T CB 1.162 70.007 68.868 -0.038 0.000 0.984 193 T HN 0.468 nan 8.240 nan 0.000 0.495 194 A N 1.670 124.500 122.820 0.017 0.000 2.532 194 A HA 0.844 5.172 4.320 0.012 0.000 0.290 194 A C -1.147 176.454 177.584 0.029 0.000 1.143 194 A CA -0.861 51.195 52.037 0.031 0.000 0.728 194 A CB 1.891 20.915 19.000 0.041 0.000 1.317 194 A HN 0.920 nan 8.150 nan 0.000 0.414 195 V N 1.003 120.948 119.914 0.052 0.000 2.808 195 V HA 0.492 4.619 4.120 0.012 0.000 0.308 195 V C -0.997 175.149 176.094 0.088 0.000 1.099 195 V CA -0.225 62.111 62.300 0.059 0.000 0.920 195 V CB 1.868 33.732 31.823 0.069 0.000 1.014 195 V HN 0.754 nan 8.190 nan 0.000 0.425 196 I N 5.078 125.696 120.570 0.081 0.000 2.509 196 I HA 0.567 4.745 4.170 0.012 0.000 0.293 196 I C -0.984 175.190 176.117 0.096 0.000 1.020 196 I CA -0.587 60.788 61.300 0.125 0.000 1.088 196 I CB 2.134 40.203 38.000 0.115 0.000 1.267 196 I HN 0.427 nan 8.210 nan 0.000 0.430 197 I N 5.678 126.324 120.570 0.126 0.000 2.465 197 I HA 0.411 4.588 4.170 0.012 0.000 0.291 197 I C -0.828 175.280 176.117 -0.015 0.000 1.014 197 I CA -0.468 60.862 61.300 0.050 0.000 1.093 197 I CB 1.836 39.910 38.000 0.124 0.000 1.267 197 I HN 0.590 nan 8.210 nan 0.000 0.431 198 D N 4.758 125.032 120.400 -0.211 0.000 2.798 198 D HA 0.348 4.995 4.640 0.012 0.000 0.308 198 D C 0.574 176.417 176.300 -0.763 0.000 1.187 198 D CA -0.605 53.136 54.000 -0.431 0.000 1.033 198 D CB 1.603 42.327 40.800 -0.126 0.000 1.445 198 D HN 0.407 nan 8.370 nan 0.000 0.550 199 A N 0.138 122.543 122.820 -0.691 0.000 1.940 199 A HA -0.204 4.123 4.320 0.012 0.000 0.219 199 A C 1.531 179.083 177.584 -0.053 0.000 1.176 199 A CA 1.977 53.804 52.037 -0.350 0.000 0.631 199 A CB -0.741 18.205 19.000 -0.089 0.000 0.814 199 A HN 0.564 nan 8.150 nan 0.000 0.446 200 D N -0.756 119.574 120.400 -0.116 0.000 2.144 200 D HA 0.236 4.883 4.640 0.012 0.000 0.199 200 D C 1.234 177.411 176.300 -0.204 0.000 0.984 200 D CA 1.642 55.588 54.000 -0.090 0.000 0.834 200 D CB -0.221 40.534 40.800 -0.075 0.000 0.955 200 D HN 0.712 nan 8.370 nan 0.000 0.465 201 G N -0.559 108.031 108.800 -0.350 0.000 2.381 201 G HA2 0.263 4.231 3.960 0.012 0.000 0.672 201 G HA3 0.263 4.231 3.960 0.012 0.000 0.672 201 G C -0.854 173.843 174.900 -0.339 0.000 1.324 201 G CA -0.380 44.339 45.100 -0.636 0.000 0.975 201 G HN 0.349 nan 8.290 nan 0.000 0.593 202 A N -0.919 121.716 122.820 -0.308 0.000 2.511 202 A HA 0.648 4.976 4.320 0.012 0.000 0.242 202 A C 0.395 177.933 177.584 -0.076 0.000 1.069 202 A CA 0.732 52.701 52.037 -0.113 0.000 0.763 202 A CB 0.421 19.392 19.000 -0.048 0.000 1.001 202 A HN 2.007 nan 8.150 nan 0.000 0.498 203 V N 2.938 122.835 119.914 -0.027 0.000 2.851 203 V HA 0.239 4.366 4.120 0.012 0.000 0.307 203 V C -0.772 175.325 176.094 0.006 0.000 1.129 203 V CA -1.075 61.214 62.300 -0.017 0.000 0.932 203 V CB 2.156 33.964 31.823 -0.024 0.000 1.024 203 V HN 0.928 nan 8.190 nan 0.000 0.426 204 D N 2.233 122.637 120.400 0.006 0.000 2.390 204 D HA 0.267 4.914 4.640 0.012 0.000 0.249 204 D C -0.148 176.153 176.300 0.002 0.000 1.144 204 D CA 0.173 54.178 54.000 0.009 0.000 0.880 204 D CB 2.115 42.921 40.800 0.009 0.000 1.182 204 D HN 0.283 nan 8.370 nan 0.000 0.451 205 V N 5.169 125.085 119.914 0.004 0.000 2.555 205 V HA 0.130 4.258 4.120 0.012 0.000 0.286 205 V C -1.813 174.272 176.094 -0.015 0.000 1.044 205 V CA -1.253 61.044 62.300 -0.006 0.000 1.026 205 V CB 0.747 32.569 31.823 -0.002 0.000 0.981 205 V HN 0.426 nan 8.190 nan 0.000 0.480 206 P HA 0.157 nan 4.420 nan 0.000 0.271 206 P C 0.735 178.002 177.300 -0.054 0.000 1.218 206 P CA -0.264 62.816 63.100 -0.034 0.000 0.780 206 P CB 0.804 32.481 31.700 -0.038 0.000 0.901 207 E N 1.181 121.348 120.200 -0.055 0.000 2.153 207 E HA -0.171 4.187 4.350 0.012 0.000 0.194 207 E C 1.341 177.832 176.600 -0.181 0.000 0.988 207 E CA 1.414 57.759 56.400 -0.092 0.000 0.811 207 E CB -0.055 29.615 29.700 -0.049 0.000 0.746 207 E HN 0.411 nan 8.360 nan 0.000 0.466 208 S N 0.716 116.337 115.700 -0.133 0.000 2.365 208 S HA -0.281 4.196 4.470 0.012 0.000 0.221 208 S C 1.939 176.436 174.600 -0.171 0.000 1.037 208 S CA 1.585 59.699 58.200 -0.145 0.000 1.060 208 S CB -0.513 62.633 63.200 -0.089 0.000 0.974 208 S HN 0.272 nan 8.310 nan 0.000 0.427 209 R N 0.957 121.382 120.500 -0.124 0.000 2.127 209 R HA -0.006 4.342 4.340 0.012 0.000 0.238 209 R C 2.135 178.350 176.300 -0.142 0.000 1.134 209 R CA 1.293 57.325 56.100 -0.113 0.000 0.975 209 R CB -0.425 29.828 30.300 -0.078 0.000 0.865 209 R HN 0.478 nan 8.270 nan 0.000 0.447 210 I N -0.062 120.407 120.570 -0.169 0.000 2.286 210 I HA -0.150 4.027 4.170 0.012 0.000 0.245 210 I C 2.455 178.390 176.117 -0.303 0.000 1.104 210 I CA 1.004 62.211 61.300 -0.156 0.000 1.397 210 I CB -0.349 37.602 38.000 -0.082 0.000 1.072 210 I HN 0.260 nan 8.210 nan 0.000 0.417 211 A N 0.494 122.920 122.820 -0.656 0.000 1.883 211 A HA -0.286 4.041 4.320 0.012 0.000 0.217 211 A C 2.292 179.658 177.584 -0.362 0.000 1.186 211 A CA 2.007 53.419 52.037 -1.042 0.000 0.624 211 A CB -0.759 17.442 19.000 -1.331 0.000 0.822 211 A HN 0.486 nan 8.150 nan 0.000 0.444 212 E N -0.233 119.818 120.200 -0.250 0.000 2.068 212 E HA -0.255 4.102 4.350 0.012 0.000 0.207 212 E C 1.977 178.521 176.600 -0.093 0.000 1.032 212 E CA 1.765 58.085 56.400 -0.133 0.000 0.839 212 E CB -0.271 29.362 29.700 -0.112 0.000 0.758 212 E HN 0.624 nan 8.360 nan 0.000 0.457 213 L N 0.066 121.234 121.223 -0.092 0.000 2.027 213 L HA -0.177 4.171 4.340 0.012 0.000 0.206 213 L C 2.731 179.581 176.870 -0.033 0.000 1.074 213 L CA 0.969 55.775 54.840 -0.057 0.000 0.745 213 L CB -0.593 41.439 42.059 -0.046 0.000 0.898 213 L HN 0.267 nan 8.230 nan 0.000 0.433 214 A N 0.323 123.150 122.820 0.012 0.000 1.859 214 A HA -0.305 4.022 4.320 0.012 0.000 0.218 214 A C 2.329 179.936 177.584 0.038 0.000 1.209 214 A CA 2.166 54.261 52.037 0.097 0.000 0.639 214 A CB -0.763 18.460 19.000 0.371 0.000 0.835 214 A HN 0.324 nan 8.150 nan 0.000 0.450 215 R N -0.947 119.593 120.500 0.067 0.000 2.112 215 R HA -0.226 4.122 4.340 0.012 0.000 0.242 215 R C 2.471 178.756 176.300 -0.026 0.000 1.137 215 R CA 1.637 57.758 56.100 0.035 0.000 0.944 215 R CB -0.648 29.672 30.300 0.032 0.000 0.857 215 R HN 0.565 nan 8.270 nan 0.000 0.435 216 A N 0.746 123.542 122.820 -0.041 0.000 2.024 216 A HA -0.147 4.181 4.320 0.012 0.000 0.220 216 A C 2.105 179.635 177.584 -0.089 0.000 1.164 216 A CA 1.258 53.261 52.037 -0.056 0.000 0.643 216 A CB -0.473 18.497 19.000 -0.051 0.000 0.806 216 A HN 0.245 nan 8.150 nan 0.000 0.451 217 I N -0.724 119.767 120.570 -0.131 0.000 2.193 217 I HA -0.210 3.967 4.170 0.012 0.000 0.240 217 I C 2.295 178.239 176.117 -0.289 0.000 1.084 217 I CA 1.166 62.329 61.300 -0.228 0.000 1.365 217 I CB -0.366 37.442 38.000 -0.320 0.000 1.064 217 I HN 0.274 nan 8.210 nan 0.000 0.410 218 I N 0.931 121.333 120.570 -0.280 0.000 2.118 218 I HA -0.342 3.836 4.170 0.012 0.000 0.241 218 I C 2.452 178.514 176.117 -0.091 0.000 1.070 218 I CA 1.804 62.992 61.300 -0.186 0.000 1.327 218 I CB -0.402 37.564 38.000 -0.057 0.000 1.034 218 I HN 0.255 nan 8.210 nan 0.000 0.405 219 E N 0.178 120.339 120.200 -0.064 0.000 2.150 219 E HA -0.203 4.155 4.350 0.012 0.000 0.193 219 E C 2.180 178.755 176.600 -0.043 0.000 0.985 219 E CA 1.441 57.818 56.400 -0.038 0.000 0.814 219 E CB -0.141 29.544 29.700 -0.026 0.000 0.752 219 E HN 0.485 nan 8.360 nan 0.000 0.466 220 S N 0.661 116.323 115.700 -0.063 0.000 2.469 220 S HA -0.136 4.341 4.470 0.012 0.000 0.238 220 S C 1.667 176.240 174.600 -0.046 0.000 0.998 220 S CA 0.820 58.988 58.200 -0.054 0.000 0.957 220 S CB -0.048 63.112 63.200 -0.067 0.000 0.764 220 S HN 0.180 nan 8.310 nan 0.000 0.514 221 R N 0.440 120.909 120.500 -0.052 0.000 2.335 221 R HA 0.327 4.675 4.340 0.012 0.000 0.210 221 R C 0.546 176.844 176.300 -0.003 0.000 0.892 221 R CA 0.123 56.210 56.100 -0.022 0.000 1.048 221 R CB 0.261 30.554 30.300 -0.013 0.000 1.067 221 R HN 0.282 nan 8.270 nan 0.000 0.524 222 S N 0.000 115.696 115.700 -0.007 0.000 2.498 222 S HA 0.000 4.477 4.470 0.012 0.000 0.327 222 S CA 0.000 58.201 58.200 0.002 0.000 1.107 222 S CB 0.000 63.201 63.200 0.002 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517