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_H 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 0.000 174.728 174.700 0.047 0.000 1.109 2 T CA 0.000 62.129 62.100 0.049 0.000 1.349 2 T CB 0.000 68.906 68.868 0.064 0.000 0.612 3 I N 2.251 122.851 120.570 0.050 0.000 2.562 3 I HA 0.778 4.948 4.170 0.000 0.000 0.301 3 I C -0.241 175.917 176.117 0.068 0.000 1.003 3 I CA -1.056 60.278 61.300 0.056 0.000 1.127 3 I CB 1.776 39.809 38.000 0.056 0.000 1.304 3 I HN 0.427 nan 8.210 nan 0.000 0.446 4 V N 3.721 123.680 119.914 0.075 0.000 2.789 4 V HA 0.897 5.017 4.120 0.000 0.000 0.311 4 V C -0.612 175.541 176.094 0.098 0.000 1.073 4 V CA -0.477 61.875 62.300 0.086 0.000 0.921 4 V CB 2.235 34.107 31.823 0.081 0.000 1.009 4 V HN 0.959 nan 8.190 nan 0.000 0.426 5 A N 5.133 128.019 122.820 0.111 0.000 2.488 5 A HA 0.950 5.270 4.320 0.000 0.000 0.298 5 A C -1.610 176.057 177.584 0.138 0.000 1.044 5 A CA -0.463 51.646 52.037 0.121 0.000 0.693 5 A CB 1.686 20.754 19.000 0.114 0.000 1.272 5 A HN 1.427 nan 8.150 nan 0.000 0.402 6 L N -1.051 120.269 121.223 0.161 0.000 2.465 6 L HA 0.780 5.120 4.340 0.000 0.000 0.257 6 L C -0.716 176.282 176.870 0.213 0.000 0.988 6 L CA -0.831 54.126 54.840 0.196 0.000 0.827 6 L CB 1.491 43.699 42.059 0.248 0.000 1.397 6 L HN 0.503 nan 8.230 nan 0.000 0.410 7 K N 1.514 122.046 120.400 0.220 0.000 2.174 7 K HA 0.607 4.927 4.320 0.000 0.000 0.275 7 K C -1.387 175.383 176.600 0.283 0.000 1.015 7 K CA -0.447 55.933 56.287 0.154 0.000 0.933 7 K CB 1.106 33.674 32.500 0.113 0.000 1.025 7 K HN 0.718 nan 8.250 nan 0.000 0.463 8 Y N -0.727 119.676 120.300 0.172 0.000 2.576 8 Y HA 0.496 5.046 4.550 0.000 0.000 0.346 8 Y C -3.019 172.936 175.900 0.092 0.000 1.018 8 Y CA -3.958 54.210 58.100 0.113 0.000 1.050 8 Y CB 0.360 38.872 38.460 0.087 0.000 1.280 8 Y HN 0.392 nan 8.280 nan 0.000 0.474 9 P HA 0.232 nan 4.420 nan 0.000 0.260 9 P C 0.717 178.195 177.300 0.297 0.000 1.207 9 P CA 1.974 65.209 63.100 0.224 0.000 0.780 9 P CB 0.353 32.155 31.700 0.169 0.000 0.789 10 G N 2.069 110.952 108.800 0.137 0.000 2.195 10 G HA2 0.032 3.992 3.960 0.000 0.000 0.224 10 G HA3 0.032 3.992 3.960 0.000 0.000 0.224 10 G C 0.280 175.195 174.900 0.024 0.000 0.990 10 G CA -0.300 44.906 45.100 0.177 0.000 0.639 10 G HN 0.931 nan 8.290 nan 0.000 0.514 11 G N -1.868 106.620 108.800 -0.520 0.000 2.489 11 G HA2 0.791 4.751 3.960 0.000 0.000 0.305 11 G HA3 0.791 4.751 3.960 0.000 0.000 0.305 11 G C -0.962 173.487 174.900 -0.752 0.000 1.311 11 G CA 0.614 45.300 45.100 -0.691 0.000 0.813 11 G HN 1.651 nan 8.290 nan 0.000 0.480 12 V N -2.575 117.119 119.914 -0.367 0.000 2.962 12 V HA 0.899 5.019 4.120 0.000 0.000 0.313 12 V C -0.639 175.501 176.094 0.077 0.000 1.099 12 V CA -1.118 61.111 62.300 -0.118 0.000 0.971 12 V CB 1.253 33.092 31.823 0.027 0.000 1.028 12 V HN 1.438 nan 8.190 nan 0.000 0.430 13 V N 4.377 124.404 119.914 0.189 0.000 2.680 13 V HA 0.812 4.932 4.120 0.000 0.000 0.309 13 V C -0.635 175.551 176.094 0.153 0.000 1.052 13 V CA -0.599 61.826 62.300 0.207 0.000 0.908 13 V CB 1.781 33.756 31.823 0.254 0.000 1.001 13 V HN 1.171 nan 8.190 nan 0.000 0.431 14 M N 6.502 126.177 119.600 0.126 0.000 2.393 14 M HA 0.888 5.368 4.480 0.000 0.000 0.299 14 M C -1.147 175.204 176.300 0.085 0.000 1.103 14 M CA -0.376 54.988 55.300 0.108 0.000 0.910 14 M CB 1.883 34.548 32.600 0.109 0.000 1.659 14 M HN 0.933 nan 8.290 nan 0.000 0.445 15 A N 2.850 125.717 122.820 0.078 0.000 2.498 15 A HA 0.979 5.299 4.320 0.000 0.000 0.298 15 A C -0.867 176.750 177.584 0.055 0.000 1.075 15 A CA -0.450 51.624 52.037 0.063 0.000 0.714 15 A CB 1.976 21.019 19.000 0.072 0.000 1.299 15 A HN 1.016 nan 8.150 nan 0.000 0.407 16 G N 1.296 110.120 108.800 0.039 0.000 2.753 16 G HA2 0.533 4.493 3.960 0.000 0.000 0.297 16 G HA3 0.533 4.493 3.960 0.000 0.000 0.297 16 G C -0.888 174.029 174.900 0.029 0.000 1.430 16 G CA -0.249 44.871 45.100 0.033 0.000 1.040 16 G HN 0.939 nan 8.290 nan 0.000 0.530 17 D N 0.728 121.147 120.400 0.031 0.000 2.349 17 D HA 0.089 4.729 4.640 0.000 0.000 0.239 17 D C 0.321 176.628 176.300 0.013 0.000 1.315 17 D CA -0.320 53.694 54.000 0.024 0.000 0.937 17 D CB 1.229 42.038 40.800 0.016 0.000 1.133 17 D HN 0.263 nan 8.370 nan 0.000 0.489 18 R N -0.854 119.649 120.500 0.005 0.000 2.476 18 R HA 0.136 4.476 4.340 0.000 0.000 0.276 18 R C 0.691 176.989 176.300 -0.003 0.000 0.941 18 R CA -0.459 55.642 56.100 0.001 0.000 1.088 18 R CB -0.182 30.118 30.300 -0.001 0.000 1.216 18 R HN 0.457 nan 8.270 nan 0.000 0.533 19 R N 1.713 122.209 120.500 -0.008 0.000 2.615 19 R HA 0.216 4.556 4.340 0.000 0.000 0.270 19 R C -0.464 175.836 176.300 -0.000 0.000 1.081 19 R CA 0.170 56.264 56.100 -0.010 0.000 1.154 19 R CB 0.746 31.035 30.300 -0.019 0.000 1.063 19 R HN 0.079 nan 8.270 nan 0.000 0.519 20 S N 0.494 116.194 115.700 -0.000 0.000 2.543 20 S HA 0.489 4.959 4.470 0.000 0.000 0.271 20 S C -1.048 173.552 174.600 0.000 0.000 1.148 20 S CA -0.714 57.489 58.200 0.004 0.000 0.914 20 S CB 1.634 64.841 63.200 0.011 0.000 1.096 20 S HN 0.739 nan 8.310 nan 0.000 0.471 21 T N -0.220 114.334 114.554 0.000 0.000 2.912 21 T HA 0.655 5.005 4.350 0.000 0.000 0.288 21 T C -0.663 174.037 174.700 0.000 0.000 1.030 21 T CA -0.690 61.409 62.100 -0.002 0.000 1.020 21 T CB 1.757 70.623 68.868 -0.004 0.000 1.056 21 T HN 0.719 nan 8.240 nan 0.000 0.480 22 Q N 0.936 120.735 119.800 -0.001 0.000 2.644 22 Q HA 0.506 4.846 4.340 0.000 0.000 0.245 22 Q C 0.871 176.870 176.000 -0.001 0.000 1.064 22 Q CA 0.552 56.355 55.803 -0.000 0.000 0.860 22 Q CB -0.239 28.499 28.738 0.000 0.000 1.145 22 Q HN 1.297 nan 8.270 nan 0.000 0.515 23 G N 2.805 111.604 108.800 -0.001 0.000 2.559 23 G HA2 -0.379 3.581 3.960 0.000 0.000 0.282 23 G HA3 -0.379 3.581 3.960 0.000 0.000 0.282 23 G C 0.610 175.508 174.900 -0.003 0.000 1.177 23 G CA 0.268 45.367 45.100 -0.002 0.000 0.960 23 G HN 0.551 nan 8.290 nan 0.000 0.540 24 N N 0.551 119.249 118.700 -0.004 0.000 2.395 24 N HA 0.186 4.926 4.740 0.000 0.000 0.175 24 N C 1.321 176.826 175.510 -0.009 0.000 1.029 24 N CA 0.502 53.547 53.050 -0.007 0.000 0.897 24 N CB -0.100 38.383 38.487 -0.007 0.000 0.991 24 N HN 0.553 nan 8.380 nan 0.000 0.441 25 M N 0.983 120.578 119.600 -0.007 0.000 2.239 25 M HA 0.131 4.611 4.480 0.000 0.000 0.348 25 M C 0.003 176.299 176.300 -0.008 0.000 1.239 25 M CA 0.231 55.527 55.300 -0.008 0.000 1.114 25 M CB 1.035 33.632 32.600 -0.005 0.000 1.641 25 M HN -0.106 nan 8.290 nan 0.000 0.453 26 I N 2.592 123.156 120.570 -0.011 0.000 2.379 26 I HA 0.010 4.180 4.170 0.000 0.000 0.290 26 I C 0.982 177.095 176.117 -0.007 0.000 1.063 26 I CA 0.110 61.403 61.300 -0.011 0.000 1.351 26 I CB 0.860 38.850 38.000 -0.017 0.000 1.410 26 I HN 0.841 nan 8.210 nan 0.000 0.505 27 S N 3.511 119.209 115.700 -0.004 0.000 2.512 27 S HA 0.337 4.807 4.470 0.000 0.000 0.216 27 S C 0.566 175.167 174.600 0.002 0.000 1.006 27 S CA -0.084 58.115 58.200 -0.000 0.000 0.915 27 S CB 0.634 63.835 63.200 0.002 0.000 0.824 27 S HN 0.715 nan 8.310 nan 0.000 0.497 28 G N 0.358 109.158 108.800 0.000 0.000 2.759 28 G HA2 0.570 4.530 3.960 0.000 0.000 0.297 28 G HA3 0.570 4.530 3.960 0.000 0.000 0.297 28 G C -0.304 174.594 174.900 -0.004 0.000 1.434 28 G CA -0.943 44.159 45.100 0.003 0.000 0.980 28 G HN 0.110 nan 8.290 nan 0.000 0.531 29 R N 0.318 120.815 120.500 -0.005 0.000 2.487 29 R HA 0.154 4.494 4.340 0.000 0.000 0.272 29 R C 0.246 176.540 176.300 -0.009 0.000 0.928 29 R CA 0.247 56.338 56.100 -0.015 0.000 1.077 29 R CB 1.063 31.349 30.300 -0.024 0.000 1.265 29 R HN 0.636 nan 8.270 nan 0.000 0.537 30 D N 0.340 120.743 120.400 0.005 0.000 2.433 30 D HA 0.036 4.676 4.640 0.000 0.000 0.211 30 D C 0.415 176.728 176.300 0.023 0.000 1.114 30 D CA -0.114 53.895 54.000 0.015 0.000 0.837 30 D CB 0.369 41.182 40.800 0.021 0.000 0.984 30 D HN -0.197 nan 8.370 nan 0.000 0.505 31 V N 2.076 122.002 119.914 0.021 0.000 2.493 31 V HA -0.011 4.109 4.120 0.000 0.000 0.292 31 V C 0.864 176.968 176.094 0.017 0.000 1.016 31 V CA 0.202 62.522 62.300 0.032 0.000 1.097 31 V CB 0.151 31.992 31.823 0.031 0.000 0.947 31 V HN 0.039 nan 8.190 nan 0.000 0.479 32 R N 4.714 125.227 120.500 0.022 0.000 2.221 32 R HA 0.337 4.677 4.340 0.000 0.000 0.327 32 R C 0.397 176.636 176.300 -0.101 0.000 1.033 32 R CA -0.392 55.652 56.100 -0.094 0.000 0.887 32 R CB 1.239 31.433 30.300 -0.177 0.000 1.057 32 R HN 0.635 nan 8.270 nan 0.000 0.455 33 K N 0.915 121.234 120.400 -0.135 0.000 2.391 33 K HA 0.165 4.485 4.320 0.000 0.000 0.197 33 K C -0.008 176.550 176.600 -0.069 0.000 1.087 33 K CA 0.208 56.480 56.287 -0.025 0.000 1.012 33 K CB 1.164 33.673 32.500 0.014 0.000 0.925 33 K HN 0.204 nan 8.250 nan 0.000 0.547 34 V N 1.938 121.702 119.914 -0.250 0.000 2.398 34 V HA 0.347 4.467 4.120 0.000 0.000 0.286 34 V C -1.055 174.816 176.094 -0.373 0.000 1.026 34 V CA -0.674 61.532 62.300 -0.158 0.000 0.868 34 V CB 0.707 32.490 31.823 -0.067 0.000 0.982 34 V HN 0.053 nan 8.190 nan 0.000 0.443 35 Y N 3.442 123.799 120.300 0.095 0.000 2.576 35 Y HA 0.598 5.148 4.550 0.000 0.000 0.346 35 Y C 0.068 176.027 175.900 0.098 0.000 1.018 35 Y CA -0.952 57.201 58.100 0.089 0.000 1.050 35 Y CB 2.091 40.606 38.460 0.091 0.000 1.280 35 Y HN 0.432 nan 8.280 nan 0.000 0.474 36 I N 2.231 122.952 120.570 0.251 0.000 2.291 36 I HA 0.086 4.256 4.170 0.000 0.000 0.292 36 I C 0.949 177.161 176.117 0.158 0.000 1.064 36 I CA -0.085 61.316 61.300 0.168 0.000 1.269 36 I CB 1.012 39.074 38.000 0.104 0.000 1.418 36 I HN 0.851 nan 8.210 nan 0.000 0.485 37 T N 1.177 115.838 114.554 0.178 0.000 2.821 37 T HA -0.083 4.267 4.350 0.000 0.000 0.267 37 T C 0.455 175.181 174.700 0.043 0.000 1.046 37 T CA 0.980 63.164 62.100 0.140 0.000 1.139 37 T CB -0.153 68.882 68.868 0.278 0.000 0.871 37 T HN 0.727 nan 8.240 nan 0.000 0.454 38 D N -0.601 119.837 120.400 0.062 0.000 2.768 38 D HA 0.198 4.838 4.640 0.000 0.000 0.327 38 D C -0.242 176.069 176.300 0.019 0.000 1.302 38 D CA -0.654 53.363 54.000 0.028 0.000 0.897 38 D CB 0.468 41.281 40.800 0.022 0.000 1.420 38 D HN -0.211 nan 8.370 nan 0.000 0.494 39 D N -0.942 119.446 120.400 -0.020 0.000 2.149 39 D HA -0.111 4.529 4.640 0.000 0.000 0.198 39 D C 0.663 176.735 176.300 -0.380 0.000 0.990 39 D CA 1.510 55.389 54.000 -0.202 0.000 0.839 39 D CB -0.113 40.550 40.800 -0.227 0.000 0.948 39 D HN 0.411 nan 8.370 nan 0.000 0.460 40 Y N -0.536 119.832 120.300 0.113 0.000 2.584 40 Y HA 0.200 4.750 4.550 0.000 0.000 0.254 40 Y C 0.462 176.485 175.900 0.206 0.000 1.177 40 Y CA -0.258 57.939 58.100 0.163 0.000 1.216 40 Y CB 0.616 39.199 38.460 0.204 0.000 1.172 40 Y HN -0.174 nan 8.280 nan 0.000 0.529 41 T N -1.769 112.943 114.554 0.263 0.000 2.900 41 T HA 0.903 5.253 4.350 0.000 0.000 0.303 41 T C -0.782 174.055 174.700 0.229 0.000 1.142 41 T CA -0.838 61.435 62.100 0.287 0.000 1.007 41 T CB 2.197 71.267 68.868 0.335 0.000 1.156 41 T HN 0.049 nan 8.240 nan 0.000 0.490 42 A N 1.461 124.424 122.820 0.240 0.000 2.539 42 A HA 0.938 5.258 4.320 0.000 0.000 0.296 42 A C -0.077 177.646 177.584 0.231 0.000 1.073 42 A CA -0.693 51.476 52.037 0.219 0.000 0.700 42 A CB 1.676 20.777 19.000 0.168 0.000 1.296 42 A HN 1.613 nan 8.150 nan 0.000 0.405 43 T N -0.917 113.783 114.554 0.244 0.000 2.863 43 T HA 0.774 5.124 4.350 0.000 0.000 0.285 43 T C -0.001 174.823 174.700 0.208 0.000 1.009 43 T CA -0.024 62.214 62.100 0.229 0.000 0.989 43 T CB 1.674 70.706 68.868 0.273 0.000 1.004 43 T HN 1.689 nan 8.240 nan 0.000 0.455 44 G N 1.856 110.746 108.800 0.151 0.000 2.495 44 G HA2 0.673 4.633 3.960 0.000 0.000 0.318 44 G HA3 0.673 4.633 3.960 0.000 0.000 0.318 44 G C -1.404 173.536 174.900 0.067 0.000 1.257 44 G CA -0.855 44.311 45.100 0.111 0.000 0.962 44 G HN 0.744 nan 8.290 nan 0.000 0.483 45 I N 0.960 121.559 120.570 0.048 0.000 2.498 45 I HA 0.479 4.649 4.170 0.000 0.000 0.290 45 I C 0.581 176.696 176.117 -0.003 0.000 1.032 45 I CA -0.802 60.481 61.300 -0.028 0.000 1.073 45 I CB 2.373 40.322 38.000 -0.086 0.000 1.251 45 I HN 0.572 nan 8.210 nan 0.000 0.426 46 A N 4.817 127.628 122.820 -0.015 0.000 3.091 46 A HA 0.743 5.063 4.320 0.000 0.000 0.264 46 A C 0.516 178.097 177.584 -0.005 0.000 1.673 46 A CA 0.287 52.325 52.037 0.002 0.000 1.362 46 A CB -1.136 17.869 19.000 0.008 0.000 1.137 46 A HN 0.870 nan 8.150 nan 0.000 0.617 47 G N -0.541 108.260 108.800 0.001 0.000 3.058 47 G HA2 0.577 4.537 3.960 0.000 0.000 0.282 47 G HA3 0.577 4.537 3.960 0.000 0.000 0.282 47 G C 0.156 175.067 174.900 0.018 0.000 1.248 47 G CA 0.259 45.358 45.100 -0.001 0.000 0.822 47 G HN 0.699 nan 8.290 nan 0.000 0.579 48 T N -1.839 112.726 114.554 0.018 0.000 2.802 48 T HA 0.438 4.788 4.350 0.000 0.000 0.305 48 T C 1.842 176.572 174.700 0.050 0.000 1.053 48 T CA 0.940 63.057 62.100 0.027 0.000 1.058 48 T CB 1.129 70.009 68.868 0.020 0.000 0.988 48 T HN 1.323 nan 8.240 nan 0.000 0.539 49 A N 1.737 124.591 122.820 0.056 0.000 1.908 49 A HA 0.112 4.432 4.320 0.000 0.000 0.218 49 A C 2.713 180.354 177.584 0.096 0.000 1.181 49 A CA 2.146 54.236 52.037 0.087 0.000 0.627 49 A CB -1.604 17.441 19.000 0.075 0.000 0.818 49 A HN 1.313 nan 8.150 nan 0.000 0.445 50 A N -0.640 122.217 122.820 0.061 0.000 1.877 50 A HA 0.011 4.332 4.320 0.000 0.000 0.216 50 A C 2.239 179.853 177.584 0.050 0.000 1.186 50 A CA 1.784 53.848 52.037 0.045 0.000 0.620 50 A CB -1.007 18.011 19.000 0.029 0.000 0.822 50 A HN 0.425 nan 8.150 nan 0.000 0.443 51 V N 0.046 119.990 119.914 0.050 0.000 2.287 51 V HA -0.284 3.836 4.120 0.000 0.000 0.248 51 V C 3.067 179.216 176.094 0.092 0.000 1.053 51 V CA 2.029 64.359 62.300 0.051 0.000 1.027 51 V CB -1.381 30.450 31.823 0.013 0.000 0.646 51 V HN 0.623 nan 8.190 nan 0.000 0.447 52 A N 0.236 123.124 122.820 0.113 0.000 1.883 52 A HA -0.169 4.151 4.320 0.000 0.000 0.217 52 A C 2.345 180.049 177.584 0.200 0.000 1.186 52 A CA 2.478 54.636 52.037 0.202 0.000 0.624 52 A CB -0.704 18.459 19.000 0.271 0.000 0.822 52 A HN 0.437 nan 8.150 nan 0.000 0.444 53 V N -0.808 119.140 119.914 0.057 0.000 2.283 53 V HA -0.147 3.974 4.120 0.000 0.000 0.243 53 V C 2.306 178.327 176.094 -0.122 0.000 1.039 53 V CA 1.703 63.845 62.300 -0.263 0.000 1.016 53 V CB -1.095 30.587 31.823 -0.235 0.000 0.650 53 V HN 0.414 nan 8.190 nan 0.000 0.449 54 E N -0.076 120.114 120.200 -0.017 0.000 2.160 54 E HA -0.199 4.151 4.350 0.000 0.000 0.195 54 E C 1.896 178.520 176.600 0.040 0.000 0.991 54 E CA 1.529 57.930 56.400 0.000 0.000 0.810 54 E CB -0.352 29.363 29.700 0.025 0.000 0.742 54 E HN 0.710 nan 8.360 nan 0.000 0.466 55 F N 0.982 120.904 119.950 -0.047 0.000 2.118 55 F HA -0.051 4.476 4.527 -0.000 0.000 0.293 55 F C 2.289 178.087 175.800 -0.004 0.000 1.102 55 F CA 1.331 59.311 58.000 -0.034 0.000 1.247 55 F CB -0.241 38.733 39.000 -0.044 0.000 1.017 55 F HN -0.012 nan 8.300 nan 0.000 0.475 56 A N 0.734 123.624 122.820 0.117 0.000 1.917 56 A HA -0.268 4.052 4.320 0.000 0.000 0.219 56 A C 2.290 179.840 177.584 -0.058 0.000 1.182 56 A CA 2.027 54.092 52.037 0.047 0.000 0.633 56 A CB -0.989 18.066 19.000 0.091 0.000 0.819 56 A HN 0.496 nan 8.150 nan 0.000 0.448 57 R N -1.033 119.399 120.500 -0.114 0.000 2.080 57 R HA -0.165 4.175 4.340 0.000 0.000 0.236 57 R C 2.069 178.305 176.300 -0.105 0.000 1.137 57 R CA 1.819 57.852 56.100 -0.111 0.000 0.943 57 R CB -0.465 29.768 30.300 -0.112 0.000 0.846 57 R HN 0.426 nan 8.270 nan 0.000 0.431 58 L N 0.047 121.190 121.223 -0.133 0.000 2.012 58 L HA -0.208 4.132 4.340 0.000 0.000 0.210 58 L C 2.006 178.789 176.870 -0.144 0.000 1.073 58 L CA 1.830 56.581 54.840 -0.148 0.000 0.748 58 L CB -1.082 40.866 42.059 -0.186 0.000 0.891 58 L HN 0.267 nan 8.230 nan 0.000 0.431 59 Y N 0.273 120.350 120.300 -0.371 0.000 2.145 59 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 59 Y C 2.426 178.221 175.900 -0.175 0.000 1.145 59 Y CA 1.679 59.580 58.100 -0.331 0.000 1.148 59 Y CB -0.826 37.383 38.460 -0.419 0.000 0.981 59 Y HN 0.247 nan 8.280 nan 0.000 0.507 60 A N -0.648 122.080 122.820 -0.153 0.000 1.908 60 A HA -0.173 4.147 4.320 0.000 0.000 0.218 60 A C 2.425 179.912 177.584 -0.162 0.000 1.181 60 A CA 2.110 54.038 52.037 -0.182 0.000 0.627 60 A CB -1.376 17.581 19.000 -0.072 0.000 0.818 60 A HN 0.330 nan 8.150 nan 0.000 0.445 61 V N 0.087 119.930 119.914 -0.118 0.000 2.332 61 V HA -0.272 3.848 4.120 0.000 0.000 0.248 61 V C 2.530 178.582 176.094 -0.069 0.000 1.055 61 V CA 2.272 64.524 62.300 -0.079 0.000 1.038 61 V CB -0.710 31.065 31.823 -0.081 0.000 0.651 61 V HN 0.599 nan 8.190 nan 0.000 0.450 62 E N -0.210 119.912 120.200 -0.130 0.000 2.051 62 E HA -0.199 4.151 4.350 0.000 0.000 0.192 62 E C 2.287 178.845 176.600 -0.070 0.000 0.991 62 E CA 1.381 57.722 56.400 -0.098 0.000 0.799 62 E CB -0.189 29.436 29.700 -0.125 0.000 0.748 62 E HN 0.511 nan 8.360 nan 0.000 0.449 63 L N 0.498 121.574 121.223 -0.246 0.000 2.042 63 L HA -0.223 4.117 4.340 0.000 0.000 0.210 63 L C 2.655 179.503 176.870 -0.037 0.000 1.076 63 L CA 1.490 56.197 54.840 -0.222 0.000 0.749 63 L CB -0.402 41.416 42.059 -0.401 0.000 0.893 63 L HN 0.203 nan 8.230 nan 0.000 0.432 64 E N -0.786 119.398 120.200 -0.026 0.000 2.076 64 E HA -0.250 4.100 4.350 0.000 0.000 0.190 64 E C 2.263 178.902 176.600 0.065 0.000 0.979 64 E CA 0.706 57.118 56.400 0.021 0.000 0.807 64 E CB -0.138 29.563 29.700 0.002 0.000 0.761 64 E HN 0.423 nan 8.360 nan 0.000 0.454 65 H N -0.482 118.579 119.070 -0.016 0.000 2.289 65 H HA -0.255 4.301 4.556 0.000 0.000 0.294 65 H C 1.994 177.334 175.328 0.020 0.000 1.095 65 H CA 2.200 58.245 56.048 -0.006 0.000 1.256 65 H CB -0.360 29.397 29.762 -0.009 0.000 1.359 65 H HN 0.393 nan 8.280 nan 0.000 0.487 66 Y N 1.401 121.700 120.300 -0.002 0.000 2.181 66 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 66 Y C 2.802 178.648 175.900 -0.089 0.000 1.146 66 Y CA 2.032 60.096 58.100 -0.060 0.000 1.164 66 Y CB -0.290 38.155 38.460 -0.024 0.000 0.982 66 Y HN 0.330 nan 8.280 nan 0.000 0.515 67 E N 0.286 120.541 120.200 0.093 0.000 2.077 67 E HA -0.233 4.117 4.350 0.000 0.000 0.193 67 E C 2.032 178.558 176.600 -0.123 0.000 0.989 67 E CA 1.463 57.865 56.400 0.003 0.000 0.800 67 E CB -0.058 29.683 29.700 0.068 0.000 0.746 67 E HN 0.506 nan 8.360 nan 0.000 0.452 68 K N 0.106 120.427 120.400 -0.131 0.000 2.097 68 K HA -0.091 4.229 4.320 0.000 0.000 0.205 68 K C 2.264 178.739 176.600 -0.210 0.000 1.050 68 K CA 0.912 57.113 56.287 -0.144 0.000 0.938 68 K CB -0.027 32.397 32.500 -0.127 0.000 0.718 68 K HN 0.228 nan 8.250 nan 0.000 0.442 69 L N 0.737 121.770 121.223 -0.317 0.000 2.109 69 L HA -0.126 4.214 4.340 0.000 0.000 0.207 69 L C 1.719 178.402 176.870 -0.312 0.000 1.086 69 L CA 1.026 55.669 54.840 -0.328 0.000 0.760 69 L CB -0.031 41.782 42.059 -0.409 0.000 0.910 69 L HN 0.139 nan 8.230 nan 0.000 0.437 70 E N -0.968 118.979 120.200 -0.421 0.000 2.526 70 E HA 0.148 4.498 4.350 0.000 0.000 0.208 70 E C 1.486 177.955 176.600 -0.218 0.000 0.997 70 E CA 0.745 56.915 56.400 -0.383 0.000 0.961 70 E CB 1.080 30.363 29.700 -0.695 0.000 1.030 70 E HN 0.404 nan 8.360 nan 0.000 0.483 71 G N 1.232 109.931 108.800 -0.169 0.000 2.284 71 G HA2 -0.310 3.650 3.960 0.000 0.000 0.247 71 G HA3 -0.310 3.650 3.960 0.000 0.000 0.247 71 G C 0.545 175.428 174.900 -0.027 0.000 1.012 71 G CA 0.582 45.634 45.100 -0.079 0.000 0.618 71 G HN 0.334 nan 8.290 nan 0.000 0.521 72 V N -2.894 117.013 119.914 -0.012 0.000 3.102 72 V HA 0.919 5.039 4.120 0.000 0.000 0.312 72 V C -2.725 173.476 176.094 0.178 0.000 1.135 72 V CA -2.576 59.772 62.300 0.081 0.000 1.022 72 V CB 2.023 33.911 31.823 0.109 0.000 1.056 72 V HN 0.074 nan 8.190 nan 0.000 0.436 73 P HA 0.425 nan 4.420 nan 0.000 0.276 73 P C -0.289 177.092 177.300 0.136 0.000 1.244 73 P CA -0.476 62.730 63.100 0.176 0.000 0.801 73 P CB 0.490 32.247 31.700 0.094 0.000 1.006 74 L N 0.781 121.960 121.223 -0.074 0.000 2.483 74 L HA 0.100 4.440 4.340 0.000 0.000 0.275 74 L C 1.425 178.187 176.870 -0.180 0.000 1.220 74 L CA 0.086 54.749 54.840 -0.295 0.000 0.833 74 L CB -0.263 41.493 42.059 -0.505 0.000 1.102 74 L HN 0.496 nan 8.230 nan 0.000 0.490 75 T N -1.510 112.943 114.554 -0.169 0.000 2.802 75 T HA -0.016 4.334 4.350 0.000 0.000 0.305 75 T C 0.913 175.544 174.700 -0.114 0.000 1.053 75 T CA -0.240 61.766 62.100 -0.157 0.000 1.058 75 T CB 0.430 69.248 68.868 -0.082 0.000 0.988 75 T HN 0.434 nan 8.240 nan 0.000 0.539 76 F N 1.741 121.576 119.950 -0.191 0.000 2.126 76 F HA -0.006 4.521 4.527 0.000 0.000 0.299 76 F C 2.656 178.373 175.800 -0.139 0.000 1.096 76 F CA 1.802 59.719 58.000 -0.138 0.000 1.255 76 F CB -1.078 37.850 39.000 -0.119 0.000 0.997 76 F HN 0.786 nan 8.300 nan 0.000 0.479 77 A N 0.181 122.953 122.820 -0.080 0.000 1.917 77 A HA -0.178 4.142 4.320 0.000 0.000 0.219 77 A C 2.520 179.923 177.584 -0.301 0.000 1.182 77 A CA 1.983 53.897 52.037 -0.206 0.000 0.633 77 A CB -1.825 17.111 19.000 -0.107 0.000 0.819 77 A HN 0.516 nan 8.150 nan 0.000 0.448 78 G N -0.560 108.087 108.800 -0.254 0.000 2.404 78 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 78 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 78 G C 1.660 176.378 174.900 -0.302 0.000 1.174 78 G CA 1.053 45.989 45.100 -0.273 0.000 0.780 78 G HN 0.592 nan 8.290 nan 0.000 0.537 79 K N -0.059 120.137 120.400 -0.340 0.000 2.063 79 K HA -0.017 4.303 4.320 0.000 0.000 0.208 79 K C 2.410 178.870 176.600 -0.234 0.000 1.048 79 K CA 1.109 57.227 56.287 -0.283 0.000 0.928 79 K CB -0.257 32.029 32.500 -0.355 0.000 0.713 79 K HN 0.332 nan 8.250 nan 0.000 0.442 80 I N 1.186 121.477 120.570 -0.464 0.000 2.252 80 I HA -0.269 3.901 4.170 0.000 0.000 0.245 80 I C 2.272 178.185 176.117 -0.340 0.000 1.102 80 I CA 0.855 61.900 61.300 -0.426 0.000 1.385 80 I CB -0.341 37.271 38.000 -0.647 0.000 1.064 80 I HN 0.211 nan 8.210 nan 0.000 0.414 81 N N 1.239 119.722 118.700 -0.362 0.000 2.025 81 N HA -0.210 4.530 4.740 0.000 0.000 0.194 81 N C 1.956 177.401 175.510 -0.110 0.000 1.044 81 N CA 1.613 54.508 53.050 -0.257 0.000 0.851 81 N CB -0.045 38.314 38.487 -0.213 0.000 1.036 81 N HN 0.038 nan 8.380 nan 0.000 0.422 82 R N 0.684 121.136 120.500 -0.079 0.000 2.103 82 R HA -0.102 4.238 4.340 0.000 0.000 0.242 82 R C 2.218 178.552 176.300 0.057 0.000 1.142 82 R CA 0.605 56.705 56.100 -0.001 0.000 0.960 82 R CB -1.465 28.835 30.300 -0.001 0.000 0.858 82 R HN 0.402 nan 8.270 nan 0.000 0.439 83 L N 0.346 121.616 121.223 0.078 0.000 1.989 83 L HA -0.193 4.147 4.340 0.000 0.000 0.211 83 L C 2.257 179.109 176.870 -0.029 0.000 1.071 83 L CA 1.908 56.693 54.840 -0.092 0.000 0.749 83 L CB -0.551 41.385 42.059 -0.204 0.000 0.890 83 L HN 0.209 nan 8.230 nan 0.000 0.431 84 A N -0.053 122.834 122.820 0.110 0.000 1.902 84 A HA -0.224 4.096 4.320 0.000 0.000 0.217 84 A C 2.093 179.752 177.584 0.126 0.000 1.181 84 A CA 1.671 53.868 52.037 0.265 0.000 0.623 84 A CB -0.686 18.505 19.000 0.318 0.000 0.818 84 A HN 0.486 nan 8.150 nan 0.000 0.443 85 I N -0.944 119.667 120.570 0.068 0.000 2.163 85 I HA -0.325 3.845 4.170 0.000 0.000 0.243 85 I C 2.723 178.859 176.117 0.033 0.000 1.085 85 I CA 2.022 63.351 61.300 0.049 0.000 1.347 85 I CB -0.236 37.779 38.000 0.026 0.000 1.044 85 I HN 0.525 nan 8.210 nan 0.000 0.408 86 M N 0.340 119.950 119.600 0.016 0.000 2.080 86 M HA -0.211 4.269 4.480 0.000 0.000 0.260 86 M C 2.282 178.611 176.300 0.048 0.000 1.068 86 M CA 1.912 57.219 55.300 0.013 0.000 1.109 86 M CB -0.065 32.512 32.600 -0.040 0.000 1.342 86 M HN 0.014 nan 8.290 nan 0.000 0.405 87 V N 0.710 120.626 119.914 0.002 0.000 2.295 87 V HA -0.287 3.833 4.120 0.000 0.000 0.246 87 V C 2.375 178.457 176.094 -0.020 0.000 1.049 87 V CA 2.175 64.430 62.300 -0.076 0.000 1.024 87 V CB -0.838 30.762 31.823 -0.373 0.000 0.648 87 V HN 0.510 nan 8.190 nan 0.000 0.447 88 R N -0.008 120.509 120.500 0.027 0.000 2.120 88 R HA -0.093 4.247 4.340 0.000 0.000 0.234 88 R C 2.418 178.736 176.300 0.031 0.000 1.123 88 R CA 1.236 57.363 56.100 0.046 0.000 0.975 88 R CB -0.724 29.621 30.300 0.074 0.000 0.866 88 R HN 0.612 nan 8.270 nan 0.000 0.446 89 G N 1.073 109.890 108.800 0.029 0.000 2.422 89 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 89 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 89 G C 1.168 176.080 174.900 0.021 0.000 1.146 89 G CA 0.637 45.751 45.100 0.024 0.000 0.769 89 G HN 0.260 nan 8.290 nan 0.000 0.547 90 N N 0.098 118.813 118.700 0.024 0.000 2.416 90 N HA 0.089 4.829 4.740 0.000 0.000 0.177 90 N C 2.033 177.544 175.510 0.002 0.000 1.036 90 N CA 0.278 53.339 53.050 0.019 0.000 0.901 90 N CB 0.020 38.528 38.487 0.035 0.000 0.976 90 N HN 0.290 nan 8.380 nan 0.000 0.444 91 L N -0.149 121.074 121.223 -0.001 0.000 2.375 91 L HA 0.183 4.523 4.340 0.000 0.000 0.215 91 L C 1.607 178.480 176.870 0.005 0.000 1.108 91 L CA 0.310 55.148 54.840 -0.003 0.000 0.830 91 L CB -0.034 42.024 42.059 -0.001 0.000 0.959 91 L HN 0.039 nan 8.230 nan 0.000 0.457 92 A N -0.471 122.355 122.820 0.010 0.000 2.345 92 A HA 0.617 4.937 4.320 0.000 0.000 0.225 92 A C 0.771 178.360 177.584 0.008 0.000 1.243 92 A CA 0.545 52.588 52.037 0.011 0.000 0.875 92 A CB -0.126 18.884 19.000 0.016 0.000 0.929 92 A HN 0.271 nan 8.150 nan 0.000 0.502 100 A N 1.645 124.400 122.820 -0.108 0.000 2.650 100 A HA 0.664 4.984 4.320 0.000 0.000 0.320 100 A C -0.370 177.074 177.584 -0.233 0.000 1.466 100 A CA -0.175 51.768 52.037 -0.157 0.000 1.099 100 A CB 0.117 19.006 19.000 -0.186 0.000 1.136 100 A HN 0.236 nan 8.150 nan 0.000 0.532 101 L N 4.470 125.601 121.223 -0.154 0.000 2.257 101 L HA 0.426 4.766 4.340 0.000 0.000 0.290 101 L C -2.203 174.596 176.870 -0.118 0.000 1.044 101 L CA -2.074 52.686 54.840 -0.133 0.000 0.810 101 L CB 0.594 42.648 42.059 -0.008 0.000 1.193 101 L HN 0.370 nan 8.230 nan 0.000 0.425 102 P HA 0.336 nan 4.420 nan 0.000 0.276 102 P C -0.767 176.607 177.300 0.124 0.000 1.252 102 P CA -0.563 62.455 63.100 -0.137 0.000 0.802 102 P CB 1.262 32.766 31.700 -0.326 0.000 1.035 103 L N 2.127 123.426 121.223 0.128 0.000 2.376 103 L HA 0.484 4.824 4.340 0.000 0.000 0.275 103 L C -1.222 175.758 176.870 0.184 0.000 0.987 103 L CA -1.082 53.860 54.840 0.170 0.000 0.828 103 L CB 1.626 43.756 42.059 0.119 0.000 1.249 103 L HN 0.267 nan 8.230 nan 0.000 0.409 104 L N 4.907 126.262 121.223 0.221 0.000 2.296 104 L HA 0.788 5.128 4.340 0.000 0.000 0.286 104 L C -0.428 176.582 176.870 0.233 0.000 1.023 104 L CA 0.053 55.028 54.840 0.225 0.000 0.812 104 L CB 1.609 43.808 42.059 0.233 0.000 1.223 104 L HN 0.650 nan 8.230 nan 0.000 0.421 105 A N 3.462 126.420 122.820 0.230 0.000 2.330 105 A HA 0.939 5.259 4.320 0.000 0.000 0.327 105 A C -0.178 177.574 177.584 0.280 0.000 1.155 105 A CA 0.149 52.317 52.037 0.218 0.000 0.803 105 A CB 1.201 20.302 19.000 0.167 0.000 1.208 105 A HN 0.959 nan 8.150 nan 0.000 0.477 106 G N -0.571 108.394 108.800 0.275 0.000 2.682 106 G HA2 0.541 4.501 3.960 0.000 0.000 0.290 106 G HA3 0.541 4.501 3.960 0.000 0.000 0.290 106 G C -2.137 172.849 174.900 0.144 0.000 1.425 106 G CA -0.406 44.890 45.100 0.327 0.000 0.807 106 G HN 0.795 nan 8.290 nan 0.000 0.482 107 Y N 0.584 120.911 120.300 0.045 0.000 2.361 107 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 107 Y C -1.220 174.573 175.900 -0.179 0.000 0.965 107 Y CA -1.026 57.041 58.100 -0.056 0.000 1.091 107 Y CB 2.404 40.955 38.460 0.153 0.000 1.182 107 Y HN 0.464 nan 8.280 nan 0.000 0.450 108 D N 6.334 126.340 120.400 -0.657 0.000 2.412 108 D HA 0.186 4.826 4.640 0.000 0.000 0.224 108 D C 1.172 177.189 176.300 -0.471 0.000 1.093 108 D CA -0.240 53.465 54.000 -0.491 0.000 0.850 108 D CB 0.578 41.083 40.800 -0.492 0.000 1.046 108 D HN 0.632 nan 8.370 nan 0.000 0.507 109 I N 1.366 121.739 120.570 -0.329 0.000 2.439 109 I HA -0.142 4.028 4.170 0.000 0.000 0.251 109 I C 0.944 177.073 176.117 0.021 0.000 1.139 109 I CA 0.680 61.873 61.300 -0.178 0.000 1.438 109 I CB -0.508 37.368 38.000 -0.206 0.000 1.085 109 I HN 0.271 nan 8.210 nan 0.000 0.427 110 H N 2.128 121.102 119.070 -0.160 0.000 2.567 110 H HA 0.346 4.902 4.556 0.000 0.000 0.276 110 H C 1.103 176.363 175.328 -0.113 0.000 1.016 110 H CA -0.202 55.784 56.048 -0.102 0.000 1.186 110 H CB -0.601 29.123 29.762 -0.063 0.000 1.351 110 H HN 0.436 nan 8.280 nan 0.000 0.605 111 A N 0.583 123.368 122.820 -0.059 0.000 2.440 111 A HA 0.231 4.551 4.320 0.000 0.000 0.251 111 A C 1.635 179.169 177.584 -0.083 0.000 1.089 111 A CA 0.284 52.256 52.037 -0.107 0.000 0.779 111 A CB 0.319 19.189 19.000 -0.218 0.000 1.022 111 A HN 0.470 nan 8.150 nan 0.000 0.492 112 S N 1.506 117.170 115.700 -0.060 0.000 2.359 112 S HA -0.152 4.318 4.470 0.000 0.000 0.224 112 S C 0.625 175.198 174.600 -0.044 0.000 1.035 112 S CA 1.466 59.639 58.200 -0.044 0.000 1.018 112 S CB -0.359 62.822 63.200 -0.032 0.000 0.876 112 S HN 0.802 nan 8.310 nan 0.000 0.448 113 D N 2.410 122.778 120.400 -0.054 0.000 2.373 113 D HA 0.422 5.062 4.640 0.000 0.000 0.227 113 D C -2.201 174.062 176.300 -0.060 0.000 1.091 113 D CA -2.719 51.256 54.000 -0.042 0.000 0.840 113 D CB 1.636 42.417 40.800 -0.033 0.000 1.060 113 D HN -0.034 nan 8.370 nan 0.000 0.502 114 P HA -0.080 nan 4.420 nan 0.000 0.226 114 P C 1.211 178.550 177.300 0.065 0.000 1.153 114 P CA 0.615 63.725 63.100 0.018 0.000 0.777 114 P CB 0.399 32.153 31.700 0.089 0.000 0.794 115 Q N -0.180 119.643 119.800 0.039 0.000 2.079 115 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 115 Q C 1.306 177.321 176.000 0.024 0.000 0.974 115 Q CA 1.681 57.516 55.803 0.054 0.000 0.840 115 Q CB -0.647 28.116 28.738 0.041 0.000 0.898 115 Q HN 0.339 nan 8.270 nan 0.000 0.430 116 S N -1.124 114.561 115.700 -0.027 0.000 2.484 116 S HA 0.569 5.039 4.470 0.000 0.000 0.242 116 S C 0.771 175.281 174.600 -0.150 0.000 1.158 116 S CA 0.044 58.209 58.200 -0.058 0.000 1.162 116 S CB 0.832 64.009 63.200 -0.039 0.000 0.850 116 S HN 0.235 nan 8.310 nan 0.000 0.477 117 A N 0.889 123.566 122.820 -0.238 0.000 2.275 117 A HA 0.599 4.919 4.320 0.000 0.000 0.212 117 A C 1.283 178.547 177.584 -0.533 0.000 1.201 117 A CA 0.084 51.805 52.037 -0.526 0.000 0.843 117 A CB -0.573 17.844 19.000 -0.972 0.000 0.873 117 A HN 0.705 nan 8.150 nan 0.000 0.492 118 G N 0.211 108.874 108.800 -0.228 0.000 2.491 118 G HA2 0.447 4.407 3.960 0.000 0.000 0.242 118 G HA3 0.447 4.407 3.960 0.000 0.000 0.242 118 G C -0.133 174.653 174.900 -0.190 0.000 1.266 118 G CA -0.323 44.708 45.100 -0.116 0.000 0.844 118 G HN 0.269 nan 8.290 nan 0.000 0.571 119 R N 0.932 121.325 120.500 -0.178 0.000 2.673 119 R HA 0.477 4.817 4.340 0.000 0.000 0.281 119 R C -0.990 175.323 176.300 0.023 0.000 0.991 119 R CA -0.714 55.281 56.100 -0.176 0.000 0.896 119 R CB 2.289 32.249 30.300 -0.566 0.000 1.201 119 R HN 0.465 nan 8.270 nan 0.000 0.457 120 I N 2.125 122.735 120.570 0.066 0.000 2.499 120 I HA 0.426 4.596 4.170 0.000 0.000 0.288 120 I C -0.642 175.552 176.117 0.129 0.000 1.048 120 I CA -1.099 60.268 61.300 0.111 0.000 1.062 120 I CB 2.480 40.520 38.000 0.066 0.000 1.238 120 I HN 0.103 nan 8.210 nan 0.000 0.426 121 V N 4.606 124.615 119.914 0.159 0.000 2.638 121 V HA 0.557 4.677 4.120 0.000 0.000 0.306 121 V C -0.122 176.020 176.094 0.081 0.000 1.052 121 V CA -0.447 61.919 62.300 0.110 0.000 0.885 121 V CB 2.038 33.940 31.823 0.131 0.000 0.999 121 V HN 0.897 nan 8.190 nan 0.000 0.424 122 S N 3.527 119.211 115.700 -0.026 0.000 2.671 122 S HA 0.901 5.371 4.470 0.000 0.000 0.299 122 S C -1.226 173.284 174.600 -0.150 0.000 1.116 122 S CA -0.680 57.548 58.200 0.047 0.000 0.912 122 S CB 2.112 65.337 63.200 0.041 0.000 1.130 122 S HN 0.289 nan 8.310 nan 0.000 0.501 123 F N 1.204 121.174 119.950 0.032 0.000 2.532 123 F HA 0.465 4.992 4.527 0.000 0.000 0.321 123 F C 0.195 175.992 175.800 -0.004 0.000 1.089 123 F CA -0.775 57.243 58.000 0.030 0.000 0.926 123 F CB 1.659 40.672 39.000 0.022 0.000 1.168 123 F HN 0.779 nan 8.300 nan 0.000 0.459 124 D N 1.162 121.634 120.400 0.120 0.000 2.433 124 D HA 0.390 5.030 4.640 0.000 0.000 0.255 124 D C 1.171 177.510 176.300 0.065 0.000 1.226 124 D CA -0.281 53.750 54.000 0.051 0.000 1.015 124 D CB 0.354 41.147 40.800 -0.011 0.000 1.091 124 D HN 0.550 nan 8.370 nan 0.000 0.527 125 A N 0.106 122.942 122.820 0.026 0.000 1.927 125 A HA -0.081 4.239 4.320 0.000 0.000 0.220 125 A C 2.026 179.625 177.584 0.025 0.000 1.185 125 A CA 2.606 54.654 52.037 0.018 0.000 0.639 125 A CB -1.303 17.698 19.000 0.002 0.000 0.820 125 A HN 0.773 nan 8.150 nan 0.000 0.451 126 A N -2.167 120.671 122.820 0.031 0.000 2.379 126 A HA 0.457 4.777 4.320 0.000 0.000 0.236 126 A C 1.578 179.204 177.584 0.070 0.000 1.272 126 A CA 0.999 53.057 52.037 0.035 0.000 0.886 126 A CB -0.933 18.078 19.000 0.018 0.000 0.962 126 A HN 2.003 nan 8.150 nan 0.000 0.504 127 G N -1.422 107.450 108.800 0.119 0.000 2.136 127 G HA2 -0.034 3.926 3.960 0.000 0.000 0.242 127 G HA3 -0.034 3.926 3.960 0.000 0.000 0.242 127 G C 0.558 175.650 174.900 0.321 0.000 0.989 127 G CA 0.105 45.331 45.100 0.209 0.000 0.682 127 G HN 1.394 nan 8.290 nan 0.000 0.522 128 G N 0.256 109.173 108.800 0.195 0.000 2.338 128 G HA2 0.550 4.510 3.960 0.000 0.000 0.298 128 G HA3 0.550 4.510 3.960 0.000 0.000 0.298 128 G C 0.734 175.606 174.900 -0.046 0.000 1.140 128 G CA -0.186 44.958 45.100 0.073 0.000 0.860 128 G HN 0.850 nan 8.290 nan 0.000 0.470 129 W N 1.553 122.697 121.300 -0.261 0.000 2.129 129 W HA 0.530 5.190 4.660 -0.000 0.000 0.349 129 W C -0.577 175.701 176.519 -0.401 0.000 1.279 129 W CA -1.160 55.755 57.345 -0.718 0.000 1.306 129 W CB 0.415 29.470 29.460 -0.674 0.000 1.140 129 W HN 0.487 nan 8.180 nan 0.000 0.613 130 N N 1.124 119.686 118.700 -0.230 0.000 2.493 130 N HA 0.318 5.058 4.740 0.000 0.000 0.279 130 N C -1.618 173.884 175.510 -0.014 0.000 1.082 130 N CA -0.617 52.299 53.050 -0.223 0.000 0.963 130 N CB 1.864 40.217 38.487 -0.224 0.000 1.627 130 N HN 0.332 nan 8.380 nan 0.000 0.499 131 I N 2.084 122.683 120.570 0.047 0.000 2.396 131 I HA 0.202 4.372 4.170 0.000 0.000 0.292 131 I C -0.077 176.041 176.117 0.002 0.000 0.999 131 I CA -0.525 60.832 61.300 0.094 0.000 1.310 131 I CB 1.327 39.430 38.000 0.171 0.000 1.404 131 I HN 0.402 nan 8.210 nan 0.000 0.496 132 E N 5.967 126.164 120.200 -0.005 0.000 2.089 132 E HA 0.173 4.523 4.350 0.000 0.000 0.284 132 E C -0.090 176.470 176.600 -0.068 0.000 1.023 132 E CA 0.001 56.365 56.400 -0.060 0.000 0.819 132 E CB 1.058 30.715 29.700 -0.071 0.000 1.076 132 E HN 0.513 nan 8.360 nan 0.000 0.396 133 E N 1.545 121.693 120.200 -0.087 0.000 2.498 133 E HA 0.042 4.392 4.350 0.000 0.000 0.203 133 E C 0.675 177.214 176.600 -0.101 0.000 1.013 133 E CA 0.025 56.383 56.400 -0.070 0.000 0.927 133 E CB 0.531 30.201 29.700 -0.050 0.000 1.012 133 E HN 0.397 nan 8.360 nan 0.000 0.482 134 E N -0.174 119.912 120.200 -0.190 0.000 2.442 134 E HA 0.019 4.369 4.350 0.000 0.000 0.195 134 E C 1.148 177.518 176.600 -0.382 0.000 1.030 134 E CA 0.495 56.717 56.400 -0.297 0.000 0.869 134 E CB 0.519 29.940 29.700 -0.465 0.000 0.857 134 E HN 0.376 nan 8.360 nan 0.000 0.505 135 G N 0.850 109.487 108.800 -0.272 0.000 2.254 135 G HA2 -0.274 3.686 3.960 0.000 0.000 0.225 135 G HA3 -0.274 3.686 3.960 0.000 0.000 0.225 135 G C -0.010 174.749 174.900 -0.234 0.000 1.003 135 G CA 0.468 45.465 45.100 -0.172 0.000 0.622 135 G HN 0.327 nan 8.290 nan 0.000 0.507 136 Y N -1.404 118.711 120.300 -0.308 0.000 2.644 136 Y HA 0.905 5.455 4.550 0.000 0.000 0.338 136 Y C -0.465 175.366 175.900 -0.114 0.000 1.119 136 Y CA -1.216 56.752 58.100 -0.221 0.000 1.060 136 Y CB 1.330 39.602 38.460 -0.313 0.000 1.294 136 Y HN 0.431 nan 8.280 nan 0.000 0.472 137 Q N 1.089 120.984 119.800 0.157 0.000 2.647 137 Q HA 0.803 5.143 4.340 0.000 0.000 0.283 137 Q C -2.170 173.900 176.000 0.116 0.000 0.943 137 Q CA -0.188 55.671 55.803 0.094 0.000 0.813 137 Q CB 2.338 31.092 28.738 0.026 0.000 1.477 137 Q HN 1.374 nan 8.270 nan 0.000 0.393 138 A N 1.070 123.943 122.820 0.089 0.000 2.547 138 A HA 0.823 5.143 4.320 0.000 0.000 0.297 138 A C -1.370 176.246 177.584 0.054 0.000 1.056 138 A CA 0.007 52.090 52.037 0.077 0.000 0.688 138 A CB 1.192 20.240 19.000 0.081 0.000 1.282 138 A HN 1.358 nan 8.150 nan 0.000 0.400 139 V N -0.842 119.103 119.914 0.051 0.000 3.040 139 V HA 1.045 5.165 4.120 0.000 0.000 0.312 139 V C 0.310 176.424 176.094 0.033 0.000 1.115 139 V CA 0.051 62.373 62.300 0.037 0.000 0.998 139 V CB 0.997 32.844 31.823 0.040 0.000 1.042 139 V HN 2.937 nan 8.190 nan 0.000 0.433 140 G N 2.054 110.867 108.800 0.022 0.000 2.525 140 G HA2 0.101 4.061 3.960 0.000 0.000 0.685 140 G HA3 0.101 4.061 3.960 0.000 0.000 0.685 140 G C 0.520 175.437 174.900 0.029 0.000 1.290 140 G CA 0.375 45.489 45.100 0.024 0.000 0.915 140 G HN 2.254 nan 8.290 nan 0.000 0.548 141 S N -1.161 114.563 115.700 0.039 0.000 2.399 141 S HA 0.114 4.584 4.470 0.000 0.000 0.231 141 S C 2.272 176.936 174.600 0.107 0.000 1.022 141 S CA 2.058 60.291 58.200 0.056 0.000 0.983 141 S CB -0.211 63.023 63.200 0.058 0.000 0.803 141 S HN 2.158 nan 8.310 nan 0.000 0.480 142 G N 1.306 110.188 108.800 0.136 0.000 3.088 142 G HA2 0.161 4.121 3.960 0.000 0.000 0.212 142 G HA3 0.161 4.121 3.960 0.000 0.000 0.212 142 G C 1.357 176.359 174.900 0.170 0.000 1.173 142 G CA 0.439 45.696 45.100 0.263 0.000 0.779 142 G HN 0.677 nan 8.290 nan 0.000 0.540 143 S N 0.350 116.083 115.700 0.055 0.000 2.383 143 S HA -0.070 4.400 4.470 0.000 0.000 0.229 143 S C 2.190 176.770 174.600 -0.033 0.000 1.030 143 S CA 0.572 58.785 58.200 0.022 0.000 1.002 143 S CB -0.292 62.913 63.200 0.008 0.000 0.829 143 S HN 0.231 nan 8.310 nan 0.000 0.467 144 L N -0.504 120.613 121.223 -0.177 0.000 2.056 144 L HA 0.000 4.340 4.340 0.000 0.000 0.207 144 L C 2.486 179.200 176.870 -0.260 0.000 1.078 144 L CA 1.607 56.271 54.840 -0.293 0.000 0.749 144 L CB -0.774 40.969 42.059 -0.527 0.000 0.901 144 L HN 0.340 nan 8.230 nan 0.000 0.433 145 F N -0.064 119.892 119.950 0.009 0.000 2.206 145 F HA -0.080 4.447 4.527 0.000 0.000 0.298 145 F C 2.628 178.430 175.800 0.003 0.000 1.090 145 F CA 0.913 58.916 58.000 0.005 0.000 1.323 145 F CB -1.018 37.980 39.000 -0.003 0.000 1.028 145 F HN 0.004 nan 8.300 nan 0.000 0.492 146 A N 0.325 123.252 122.820 0.178 0.000 1.855 146 A HA -0.175 4.145 4.320 0.000 0.000 0.215 146 A C 2.258 179.860 177.584 0.029 0.000 1.191 146 A CA 1.544 53.640 52.037 0.100 0.000 0.613 146 A CB -0.686 18.370 19.000 0.093 0.000 0.829 146 A HN 0.275 nan 8.150 nan 0.000 0.442 147 K N -0.166 120.258 120.400 0.040 0.000 2.063 147 K HA -0.116 4.204 4.320 0.000 0.000 0.208 147 K C 2.324 178.922 176.600 -0.003 0.000 1.048 147 K CA 1.641 57.962 56.287 0.056 0.000 0.928 147 K CB -0.202 32.373 32.500 0.125 0.000 0.713 147 K HN 0.432 nan 8.250 nan 0.000 0.442 148 S N 0.104 115.814 115.700 0.017 0.000 2.423 148 S HA -0.107 4.363 4.470 0.000 0.000 0.231 148 S C 1.923 176.524 174.600 0.001 0.000 1.014 148 S CA 1.178 59.391 58.200 0.021 0.000 0.965 148 S CB -0.057 63.165 63.200 0.036 0.000 0.785 148 S HN 0.330 nan 8.310 nan 0.000 0.495 149 S N 1.298 116.999 115.700 0.002 0.000 2.371 149 S HA 0.041 4.511 4.470 0.000 0.000 0.224 149 S C 1.908 176.453 174.600 -0.092 0.000 1.029 149 S CA 0.819 59.015 58.200 -0.007 0.000 0.978 149 S CB -0.297 62.925 63.200 0.036 0.000 0.833 149 S HN 0.430 nan 8.310 nan 0.000 0.466 150 M N 1.036 120.500 119.600 -0.225 0.000 2.149 150 M HA -0.112 4.368 4.480 0.000 0.000 0.261 150 M C 2.312 178.310 176.300 -0.504 0.000 1.064 150 M CA 1.532 56.559 55.300 -0.455 0.000 1.102 150 M CB -0.367 31.712 32.600 -0.869 0.000 1.369 150 M HN 0.330 nan 8.290 nan 0.000 0.408 151 K N 0.521 120.685 120.400 -0.393 0.000 2.074 151 K HA -0.194 4.126 4.320 0.000 0.000 0.209 151 K C 1.856 178.469 176.600 0.022 0.000 1.048 151 K CA 1.324 57.567 56.287 -0.073 0.000 0.926 151 K CB 0.151 32.689 32.500 0.065 0.000 0.713 151 K HN 0.152 nan 8.250 nan 0.000 0.444 152 K N 0.156 120.555 120.400 -0.003 0.000 2.186 152 K HA 0.006 4.326 4.320 0.000 0.000 0.202 152 K C 1.932 178.553 176.600 0.035 0.000 1.052 152 K CA 0.777 57.080 56.287 0.028 0.000 0.965 152 K CB 0.184 32.697 32.500 0.022 0.000 0.746 152 K HN 0.262 nan 8.250 nan 0.000 0.457 153 L N -0.516 120.720 121.223 0.021 0.000 2.554 153 L HA 0.053 4.393 4.340 0.000 0.000 0.225 153 L C 2.024 178.948 176.870 0.089 0.000 1.104 153 L CA 0.037 54.899 54.840 0.037 0.000 0.866 153 L CB -0.219 41.851 42.059 0.019 0.000 1.047 153 L HN -0.001 nan 8.230 nan 0.000 0.468 154 Y N 1.731 122.005 120.300 -0.044 0.000 2.242 154 Y HA -0.259 4.291 4.550 0.000 0.000 0.291 154 Y C 2.825 178.753 175.900 0.046 0.000 1.137 154 Y CA 1.094 59.199 58.100 0.009 0.000 1.181 154 Y CB -0.282 38.217 38.460 0.064 0.000 0.989 154 Y HN 0.271 nan 8.280 nan 0.000 0.527 155 S N -0.341 115.385 115.700 0.043 0.000 2.407 155 S HA -0.323 4.147 4.470 0.000 0.000 0.235 155 S C 1.580 176.129 174.600 -0.085 0.000 1.036 155 S CA 1.776 59.952 58.200 -0.040 0.000 1.013 155 S CB -0.694 62.517 63.200 0.017 0.000 0.820 155 S HN 0.697 nan 8.310 nan 0.000 0.476 156 Q N 0.533 120.299 119.800 -0.057 0.000 2.444 156 Q HA 0.264 4.604 4.340 0.000 0.000 0.206 156 Q C -0.462 175.493 176.000 -0.075 0.000 0.948 156 Q CA -0.010 55.761 55.803 -0.052 0.000 0.946 156 Q CB 0.179 28.904 28.738 -0.023 0.000 1.027 156 Q HN 0.383 nan 8.270 nan 0.000 0.513 157 V N 1.650 121.480 119.914 -0.140 0.000 2.408 157 V HA 0.053 4.173 4.120 0.000 0.000 0.267 157 V C 0.992 177.017 176.094 -0.115 0.000 1.047 157 V CA 0.643 62.870 62.300 -0.122 0.000 0.937 157 V CB 1.089 32.836 31.823 -0.127 0.000 0.999 157 V HN 0.390 nan 8.190 nan 0.000 0.472 158 T N -0.490 114.025 114.554 -0.065 0.000 2.980 158 T HA 0.216 4.566 4.350 0.000 0.000 0.252 158 T C 0.170 174.854 174.700 -0.027 0.000 0.962 158 T CA 0.161 62.236 62.100 -0.042 0.000 0.932 158 T CB 0.473 69.315 68.868 -0.043 0.000 1.188 158 T HN 0.652 nan 8.240 nan 0.000 0.500 159 D N -0.101 120.242 120.400 -0.096 0.000 2.744 159 D HA 0.450 5.090 4.640 0.000 0.000 0.304 159 D C 1.344 177.299 176.300 -0.575 0.000 1.179 159 D CA -0.269 53.605 54.000 -0.211 0.000 1.024 159 D CB 0.730 41.433 40.800 -0.161 0.000 1.453 159 D HN 0.048 nan 8.370 nan 0.000 0.529 160 G N -0.792 107.440 108.800 -0.945 0.000 2.443 160 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 160 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 160 G C 0.950 175.545 174.900 -0.508 0.000 1.131 160 G CA 0.659 44.957 45.100 -1.336 0.000 0.775 160 G HN 0.535 nan 8.290 nan 0.000 0.547 161 D N 0.703 120.918 120.400 -0.308 0.000 2.137 161 D HA -0.098 4.542 4.640 0.000 0.000 0.202 161 D C 2.909 179.137 176.300 -0.120 0.000 0.970 161 D CA 1.362 55.263 54.000 -0.165 0.000 0.837 161 D CB 0.073 40.801 40.800 -0.119 0.000 0.981 161 D HN 0.399 nan 8.370 nan 0.000 0.475 162 S N -0.203 115.425 115.700 -0.120 0.000 2.383 162 S HA -0.046 4.424 4.470 0.000 0.000 0.227 162 S C 2.294 176.875 174.600 -0.031 0.000 1.026 162 S CA 1.293 59.453 58.200 -0.067 0.000 0.981 162 S CB -0.900 62.264 63.200 -0.060 0.000 0.818 162 S HN 0.218 nan 8.310 nan 0.000 0.472 163 G N 2.337 111.112 108.800 -0.042 0.000 2.513 163 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 163 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 163 G C 1.395 176.342 174.900 0.079 0.000 1.160 163 G CA 1.013 46.160 45.100 0.078 0.000 0.767 163 G HN 0.446 nan 8.290 nan 0.000 0.571 164 L N 0.015 121.248 121.223 0.018 0.000 2.042 164 L HA -0.056 4.284 4.340 0.000 0.000 0.210 164 L C 2.969 179.855 176.870 0.026 0.000 1.076 164 L CA 1.721 56.579 54.840 0.029 0.000 0.749 164 L CB -0.359 41.695 42.059 -0.007 0.000 0.893 164 L HN 0.296 nan 8.230 nan 0.000 0.432 165 R N -0.717 119.786 120.500 0.005 0.000 2.062 165 R HA -0.146 4.194 4.340 0.000 0.000 0.231 165 R C 2.189 178.503 176.300 0.022 0.000 1.136 165 R CA 1.694 57.795 56.100 0.003 0.000 0.948 165 R CB -0.241 30.049 30.300 -0.017 0.000 0.845 165 R HN 0.198 nan 8.270 nan 0.000 0.430 166 V N 1.414 121.349 119.914 0.034 0.000 2.282 166 V HA -0.320 3.800 4.120 0.000 0.000 0.249 166 V C 2.537 178.667 176.094 0.059 0.000 1.057 166 V CA 2.099 64.429 62.300 0.050 0.000 1.032 166 V CB -0.882 30.990 31.823 0.081 0.000 0.645 166 V HN 0.575 nan 8.190 nan 0.000 0.447 167 A N -0.512 122.355 122.820 0.078 0.000 1.883 167 A HA -0.198 4.122 4.320 0.000 0.000 0.217 167 A C 2.393 180.024 177.584 0.078 0.000 1.186 167 A CA 2.325 54.412 52.037 0.083 0.000 0.624 167 A CB -0.779 18.281 19.000 0.100 0.000 0.822 167 A HN 0.350 nan 8.150 nan 0.000 0.444 168 V N -0.241 119.716 119.914 0.073 0.000 2.427 168 V HA -0.243 3.877 4.120 0.000 0.000 0.248 168 V C 2.502 178.659 176.094 0.104 0.000 1.051 168 V CA 2.316 64.668 62.300 0.086 0.000 1.048 168 V CB -0.619 31.246 31.823 0.070 0.000 0.666 168 V HN 0.776 nan 8.190 nan 0.000 0.456 169 E N 0.122 120.366 120.200 0.072 0.000 2.072 169 E HA -0.196 4.154 4.350 0.000 0.000 0.191 169 E C 2.250 178.927 176.600 0.129 0.000 0.985 169 E CA 1.253 57.702 56.400 0.081 0.000 0.801 169 E CB -0.252 29.465 29.700 0.029 0.000 0.750 169 E HN 0.568 nan 8.360 nan 0.000 0.452 170 A N 0.937 123.809 122.820 0.087 0.000 1.908 170 A HA -0.175 4.145 4.320 0.000 0.000 0.218 170 A C 2.178 179.824 177.584 0.103 0.000 1.181 170 A CA 1.192 53.276 52.037 0.078 0.000 0.627 170 A CB -0.703 18.320 19.000 0.038 0.000 0.818 170 A HN 0.334 nan 8.150 nan 0.000 0.445 171 L N -2.194 119.094 121.223 0.108 0.000 2.201 171 L HA -0.167 4.173 4.340 0.000 0.000 0.212 171 L C 2.514 179.448 176.870 0.107 0.000 1.105 171 L CA 1.448 56.348 54.840 0.100 0.000 0.775 171 L CB -0.451 41.666 42.059 0.097 0.000 0.913 171 L HN 0.652 nan 8.230 nan 0.000 0.440 172 Y N 0.749 121.063 120.300 0.023 0.000 2.220 172 Y HA -0.217 4.333 4.550 0.000 0.000 0.291 172 Y C 2.301 178.196 175.900 -0.008 0.000 1.129 172 Y CA 1.459 59.564 58.100 0.008 0.000 1.161 172 Y CB 0.040 38.508 38.460 0.015 0.000 0.997 172 Y HN 0.158 nan 8.280 nan 0.000 0.522 173 D N 0.141 120.634 120.400 0.155 0.000 2.178 173 D HA -0.149 4.491 4.640 0.000 0.000 0.201 173 D C 2.183 178.457 176.300 -0.044 0.000 0.980 173 D CA 1.261 55.294 54.000 0.055 0.000 0.842 173 D CB -0.304 40.563 40.800 0.112 0.000 0.948 173 D HN 0.503 nan 8.370 nan 0.000 0.472 174 A N 1.008 123.836 122.820 0.014 0.000 1.898 174 A HA 0.005 4.325 4.320 0.000 0.000 0.216 174 A C 2.284 179.803 177.584 -0.109 0.000 1.181 174 A CA 1.864 53.921 52.037 0.034 0.000 0.620 174 A CB -0.546 18.515 19.000 0.103 0.000 0.819 174 A HN 0.219 nan 8.150 nan 0.000 0.442 175 A N -0.622 122.112 122.820 -0.144 0.000 2.067 175 A HA -0.096 4.224 4.320 0.000 0.000 0.219 175 A C 1.764 179.174 177.584 -0.289 0.000 1.158 175 A CA 1.800 53.719 52.037 -0.196 0.000 0.661 175 A CB -0.459 18.422 19.000 -0.199 0.000 0.801 175 A HN 0.458 nan 8.150 nan 0.000 0.452 176 D N -0.142 120.041 120.400 -0.363 0.000 2.183 176 D HA -0.083 4.557 4.640 0.000 0.000 0.203 176 D C 0.819 176.910 176.300 -0.348 0.000 0.969 176 D CA 1.193 54.974 54.000 -0.364 0.000 0.842 176 D CB 0.015 40.615 40.800 -0.332 0.000 0.957 176 D HN 0.407 nan 8.370 nan 0.000 0.484 177 D N -0.780 119.313 120.400 -0.511 0.000 2.441 177 D HA 0.063 4.703 4.640 0.000 0.000 0.210 177 D C -0.408 175.491 176.300 -0.668 0.000 1.102 177 D CA 0.004 53.556 54.000 -0.746 0.000 0.840 177 D CB 0.869 40.806 40.800 -1.438 0.000 0.990 177 D HN 0.182 nan 8.370 nan 0.000 0.505 178 D N -0.303 119.844 120.400 -0.421 0.000 2.629 178 D HA 0.128 4.768 4.640 0.000 0.000 0.250 178 D C 0.978 177.219 176.300 -0.099 0.000 1.126 178 D CA -0.446 53.467 54.000 -0.145 0.000 0.852 178 D CB 1.563 42.386 40.800 0.039 0.000 1.335 178 D HN -0.210 nan 8.370 nan 0.000 0.518 179 S N 2.114 117.777 115.700 -0.061 0.000 2.527 179 S HA 0.086 4.556 4.470 0.000 0.000 0.222 179 S C 1.640 176.218 174.600 -0.037 0.000 0.985 179 S CA 0.342 58.507 58.200 -0.058 0.000 0.921 179 S CB 0.277 63.450 63.200 -0.046 0.000 0.772 179 S HN 0.427 nan 8.310 nan 0.000 0.529 180 A N 0.939 123.750 122.820 -0.016 0.000 2.218 180 A HA 0.350 4.670 4.320 0.000 0.000 0.209 180 A C 0.895 178.475 177.584 -0.007 0.000 1.168 180 A CA 0.193 52.227 52.037 -0.005 0.000 0.804 180 A CB -0.192 18.814 19.000 0.010 0.000 0.834 180 A HN 0.419 nan 8.150 nan 0.000 0.482 181 T N 0.558 115.102 114.554 -0.016 0.000 2.794 181 T HA 0.525 4.875 4.350 0.000 0.000 0.280 181 T C 0.312 174.983 174.700 -0.048 0.000 0.987 181 T CA -0.000 62.089 62.100 -0.019 0.000 0.993 181 T CB 1.506 70.371 68.868 -0.005 0.000 0.939 181 T HN 0.316 nan 8.240 nan 0.000 0.449 182 G N 1.581 110.356 108.800 -0.041 0.000 2.356 182 G HA2 0.563 4.523 3.960 0.000 0.000 0.298 182 G HA3 0.563 4.523 3.960 0.000 0.000 0.298 182 G C 0.424 175.282 174.900 -0.070 0.000 1.145 182 G CA -0.598 44.467 45.100 -0.059 0.000 0.850 182 G HN 0.856 nan 8.290 nan 0.000 0.487 183 G N 0.989 109.727 108.800 -0.103 0.000 2.543 183 G HA2 0.573 4.533 3.960 0.000 0.000 0.290 183 G HA3 0.573 4.533 3.960 0.000 0.000 0.290 183 G C -2.520 172.330 174.900 -0.084 0.000 1.310 183 G CA -1.095 43.946 45.100 -0.100 0.000 1.025 183 G HN 0.515 nan 8.290 nan 0.000 0.502 184 P HA 0.167 nan 4.420 nan 0.000 0.276 184 P C -0.927 176.188 177.300 -0.307 0.000 1.264 184 P CA -0.172 62.794 63.100 -0.223 0.000 0.769 184 P CB 0.937 32.625 31.700 -0.020 0.000 0.840 185 D N 3.593 123.736 120.400 -0.429 0.000 2.393 185 D HA 0.067 4.707 4.640 0.000 0.000 0.232 185 D C 1.018 177.107 176.300 -0.352 0.000 1.192 185 D CA -0.014 53.805 54.000 -0.301 0.000 0.882 185 D CB 0.437 41.106 40.800 -0.219 0.000 1.038 185 D HN 0.228 nan 8.370 nan 0.000 0.499 186 L N 3.120 124.226 121.223 -0.197 0.000 2.156 186 L HA -0.099 4.241 4.340 0.000 0.000 0.208 186 L C 2.290 179.139 176.870 -0.035 0.000 1.095 186 L CA 0.325 55.113 54.840 -0.085 0.000 0.770 186 L CB -0.132 41.933 42.059 0.010 0.000 0.914 186 L HN 0.315 nan 8.230 nan 0.000 0.439 187 V N -0.022 119.864 119.914 -0.046 0.000 2.343 187 V HA -0.268 3.852 4.120 0.000 0.000 0.247 187 V C 2.398 178.481 176.094 -0.019 0.000 1.051 187 V CA 1.813 64.099 62.300 -0.023 0.000 1.036 187 V CB -0.566 31.241 31.823 -0.026 0.000 0.654 187 V HN 0.420 nan 8.190 nan 0.000 0.451 188 R N -0.663 119.809 120.500 -0.047 0.000 2.290 188 R HA 0.256 4.596 4.340 0.000 0.000 0.197 188 R C 1.404 177.698 176.300 -0.010 0.000 0.913 188 R CA 0.603 56.685 56.100 -0.030 0.000 1.040 188 R CB 0.467 30.740 30.300 -0.045 0.000 0.992 188 R HN 0.591 nan 8.270 nan 0.000 0.500 189 G N 2.060 110.844 108.800 -0.026 0.000 2.272 189 G HA2 -0.251 3.709 3.960 0.000 0.000 0.280 189 G HA3 -0.251 3.709 3.960 0.000 0.000 0.280 189 G C -0.114 174.850 174.900 0.108 0.000 1.067 189 G CA 0.051 45.222 45.100 0.118 0.000 0.902 189 G HN 0.233 nan 8.290 nan 0.000 0.500 190 I N -0.541 119.896 120.570 -0.222 0.000 2.406 190 I HA 0.705 4.875 4.170 0.000 0.000 0.290 190 I C -0.089 175.801 176.117 -0.379 0.000 0.999 190 I CA -0.972 60.263 61.300 -0.108 0.000 1.124 190 I CB 1.249 39.194 38.000 -0.091 0.000 1.289 190 I HN -0.028 nan 8.210 nan 0.000 0.441 191 F N 5.175 125.132 119.950 0.013 0.000 2.631 191 F HA 0.615 5.142 4.527 0.000 0.000 0.328 191 F C -2.337 173.471 175.800 0.013 0.000 1.067 191 F CA -2.639 55.372 58.000 0.019 0.000 0.969 191 F CB 0.698 39.709 39.000 0.019 0.000 1.332 191 F HN 0.181 nan 8.300 nan 0.000 0.490 192 P HA 0.139 nan 4.420 nan 0.000 0.269 192 P C -0.551 176.808 177.300 0.098 0.000 1.215 192 P CA -0.237 62.935 63.100 0.120 0.000 0.780 192 P CB 0.320 32.089 31.700 0.116 0.000 0.898 193 T N -0.823 113.759 114.554 0.046 0.000 2.909 193 T HA 0.749 5.099 4.350 0.000 0.000 0.286 193 T C -0.301 174.410 174.700 0.018 0.000 1.002 193 T CA -0.679 61.430 62.100 0.016 0.000 1.074 193 T CB 1.110 69.953 68.868 -0.042 0.000 0.984 193 T HN 0.457 nan 8.240 nan 0.000 0.495 194 A N 1.716 124.547 122.820 0.018 0.000 2.527 194 A HA 0.839 5.159 4.320 0.000 0.000 0.293 194 A C -1.076 176.525 177.584 0.028 0.000 1.117 194 A CA -0.853 51.203 52.037 0.031 0.000 0.723 194 A CB 1.942 20.969 19.000 0.044 0.000 1.313 194 A HN 0.898 nan 8.150 nan 0.000 0.411 195 V N 1.254 121.198 119.914 0.049 0.000 2.888 195 V HA 0.502 4.622 4.120 0.000 0.000 0.309 195 V C -0.964 175.178 176.094 0.081 0.000 1.114 195 V CA -0.280 62.052 62.300 0.054 0.000 0.940 195 V CB 1.919 33.777 31.823 0.058 0.000 1.021 195 V HN 0.754 nan 8.190 nan 0.000 0.426 196 I N 5.056 125.672 120.570 0.077 0.000 2.465 196 I HA 0.546 4.716 4.170 0.000 0.000 0.291 196 I C -0.961 175.202 176.117 0.076 0.000 1.014 196 I CA -0.522 60.847 61.300 0.114 0.000 1.093 196 I CB 2.066 40.144 38.000 0.130 0.000 1.267 196 I HN 0.414 nan 8.210 nan 0.000 0.431 197 I N 5.816 126.430 120.570 0.074 0.000 2.406 197 I HA 0.366 4.536 4.170 0.000 0.000 0.290 197 I C -0.975 175.069 176.117 -0.121 0.000 0.999 197 I CA -0.493 60.815 61.300 0.013 0.000 1.124 197 I CB 1.780 39.844 38.000 0.106 0.000 1.289 197 I HN 0.555 nan 8.210 nan 0.000 0.441 198 D N 4.848 125.069 120.400 -0.298 0.000 2.636 198 D HA 0.407 5.047 4.640 0.000 0.000 0.275 198 D C 0.542 176.256 176.300 -0.978 0.000 1.130 198 D CA -0.696 52.924 54.000 -0.633 0.000 1.031 198 D CB 1.345 42.029 40.800 -0.194 0.000 1.451 198 D HN 0.395 nan 8.370 nan 0.000 0.505 199 A N 0.089 122.324 122.820 -0.974 0.000 1.940 199 A HA -0.201 4.119 4.320 0.000 0.000 0.219 199 A C 1.494 179.150 177.584 0.120 0.000 1.176 199 A CA 2.181 54.061 52.037 -0.261 0.000 0.631 199 A CB -0.964 18.110 19.000 0.123 0.000 0.814 199 A HN 0.606 nan 8.150 nan 0.000 0.446 200 D N -1.389 119.013 120.400 0.004 0.000 2.117 200 D HA 0.310 4.950 4.640 0.000 0.000 0.197 200 D C 1.175 177.464 176.300 -0.019 0.000 0.987 200 D CA 1.846 55.869 54.000 0.038 0.000 0.829 200 D CB 0.009 40.806 40.800 -0.004 0.000 0.961 200 D HN 0.640 nan 8.370 nan 0.000 0.460 201 G N -1.728 106.989 108.800 -0.138 0.000 2.333 201 G HA2 0.491 4.451 3.960 0.000 0.000 0.288 201 G HA3 0.491 4.451 3.960 0.000 0.000 0.288 201 G C -1.771 172.974 174.900 -0.260 0.000 1.286 201 G CA -0.276 44.594 45.100 -0.384 0.000 0.865 201 G HN 0.237 nan 8.290 nan 0.000 0.506 202 A N -0.647 122.027 122.820 -0.244 0.000 2.288 202 A HA 0.835 5.155 4.320 0.000 0.000 0.320 202 A C -0.507 177.042 177.584 -0.059 0.000 1.217 202 A CA -0.547 51.431 52.037 -0.099 0.000 0.840 202 A CB 1.383 20.348 19.000 -0.059 0.000 1.179 202 A HN 1.655 nan 8.150 nan 0.000 0.504 203 V N 2.273 122.175 119.914 -0.020 0.000 2.841 203 V HA 0.310 4.430 4.120 0.000 0.000 0.310 203 V C -0.706 175.395 176.094 0.011 0.000 1.090 203 V CA -1.030 61.265 62.300 -0.009 0.000 0.930 203 V CB 2.150 33.965 31.823 -0.013 0.000 1.014 203 V HN 0.899 nan 8.190 nan 0.000 0.425 204 D N 2.060 122.467 120.400 0.011 0.000 2.390 204 D HA 0.246 4.886 4.640 0.000 0.000 0.249 204 D C -0.202 176.102 176.300 0.008 0.000 1.144 204 D CA 0.154 54.162 54.000 0.013 0.000 0.880 204 D CB 2.059 42.867 40.800 0.014 0.000 1.182 204 D HN 0.267 nan 8.370 nan 0.000 0.451 205 V N 5.166 125.085 119.914 0.009 0.000 2.555 205 V HA 0.117 4.237 4.120 0.000 0.000 0.286 205 V C -1.833 174.256 176.094 -0.009 0.000 1.044 205 V CA -1.271 61.030 62.300 0.001 0.000 1.026 205 V CB 0.692 32.519 31.823 0.007 0.000 0.981 205 V HN 0.419 nan 8.190 nan 0.000 0.480 206 P HA 0.132 nan 4.420 nan 0.000 0.268 206 P C 0.824 178.096 177.300 -0.046 0.000 1.204 206 P CA -0.150 62.934 63.100 -0.027 0.000 0.768 206 P CB 0.791 32.471 31.700 -0.032 0.000 0.842 207 E N 1.721 121.896 120.200 -0.043 0.000 2.086 207 E HA -0.255 4.095 4.350 0.000 0.000 0.205 207 E C 1.632 178.128 176.600 -0.172 0.000 1.027 207 E CA 2.338 58.691 56.400 -0.079 0.000 0.830 207 E CB -0.315 29.361 29.700 -0.041 0.000 0.751 207 E HN 0.392 nan 8.360 nan 0.000 0.456 208 S N -0.014 115.601 115.700 -0.142 0.000 2.374 208 S HA -0.277 4.193 4.470 0.000 0.000 0.227 208 S C 1.867 176.365 174.600 -0.170 0.000 1.037 208 S CA 1.577 59.675 58.200 -0.169 0.000 1.024 208 S CB -0.401 62.737 63.200 -0.104 0.000 0.861 208 S HN 0.236 nan 8.310 nan 0.000 0.456 209 R N 1.325 121.753 120.500 -0.121 0.000 2.081 209 R HA 0.037 4.377 4.340 0.000 0.000 0.235 209 R C 2.049 178.273 176.300 -0.128 0.000 1.131 209 R CA 1.390 57.428 56.100 -0.103 0.000 0.960 209 R CB -0.574 29.684 30.300 -0.070 0.000 0.856 209 R HN 0.443 nan 8.270 nan 0.000 0.436 210 I N 0.303 120.787 120.570 -0.143 0.000 2.226 210 I HA -0.226 3.944 4.170 0.000 0.000 0.245 210 I C 2.376 178.319 176.117 -0.289 0.000 1.100 210 I CA 1.274 62.489 61.300 -0.141 0.000 1.374 210 I CB -0.493 37.460 38.000 -0.078 0.000 1.057 210 I HN 0.331 nan 8.210 nan 0.000 0.413 211 A N 0.697 123.162 122.820 -0.591 0.000 1.902 211 A HA -0.264 4.056 4.320 0.000 0.000 0.217 211 A C 2.353 179.716 177.584 -0.368 0.000 1.181 211 A CA 1.942 53.388 52.037 -0.986 0.000 0.623 211 A CB -0.676 17.660 19.000 -1.108 0.000 0.818 211 A HN 0.577 nan 8.150 nan 0.000 0.443 212 E N 0.095 120.152 120.200 -0.238 0.000 2.051 212 E HA -0.197 4.153 4.350 0.000 0.000 0.192 212 E C 1.938 178.487 176.600 -0.085 0.000 0.991 212 E CA 1.349 57.673 56.400 -0.126 0.000 0.799 212 E CB -0.325 29.314 29.700 -0.102 0.000 0.748 212 E HN 0.590 nan 8.360 nan 0.000 0.449 213 L N 0.731 121.904 121.223 -0.084 0.000 2.046 213 L HA -0.158 4.182 4.340 0.000 0.000 0.208 213 L C 2.815 179.667 176.870 -0.030 0.000 1.077 213 L CA 1.186 55.996 54.840 -0.051 0.000 0.747 213 L CB -0.478 41.557 42.059 -0.039 0.000 0.896 213 L HN 0.267 nan 8.230 nan 0.000 0.432 214 A N -0.082 122.747 122.820 0.014 0.000 1.902 214 A HA -0.209 4.111 4.320 0.000 0.000 0.217 214 A C 2.394 180.010 177.584 0.053 0.000 1.181 214 A CA 1.489 53.586 52.037 0.100 0.000 0.623 214 A CB -0.466 18.754 19.000 0.368 0.000 0.818 214 A HN 0.305 nan 8.150 nan 0.000 0.443 215 R N -0.705 119.830 120.500 0.058 0.000 2.096 215 R HA -0.073 4.267 4.340 0.000 0.000 0.235 215 R C 2.497 178.784 176.300 -0.022 0.000 1.127 215 R CA 1.131 57.252 56.100 0.035 0.000 0.968 215 R CB -0.445 29.878 30.300 0.038 0.000 0.861 215 R HN 0.526 nan 8.270 nan 0.000 0.440 216 A N 1.349 124.145 122.820 -0.040 0.000 1.902 216 A HA -0.147 4.173 4.320 0.000 0.000 0.217 216 A C 2.129 179.660 177.584 -0.089 0.000 1.181 216 A CA 1.203 53.207 52.037 -0.055 0.000 0.623 216 A CB -0.480 18.488 19.000 -0.053 0.000 0.818 216 A HN 0.178 nan 8.150 nan 0.000 0.443 217 I N -0.338 120.153 120.570 -0.131 0.000 2.226 217 I HA -0.256 3.914 4.170 0.000 0.000 0.245 217 I C 2.291 178.221 176.117 -0.313 0.000 1.100 217 I CA 1.315 62.468 61.300 -0.244 0.000 1.374 217 I CB -0.388 37.402 38.000 -0.351 0.000 1.057 217 I HN 0.325 nan 8.210 nan 0.000 0.413 218 I N 0.398 120.823 120.570 -0.242 0.000 2.226 218 I HA -0.253 3.917 4.170 0.000 0.000 0.245 218 I C 2.540 178.611 176.117 -0.077 0.000 1.100 218 I CA 1.327 62.536 61.300 -0.152 0.000 1.374 218 I CB -0.430 37.558 38.000 -0.021 0.000 1.057 218 I HN 0.243 nan 8.210 nan 0.000 0.413 219 E N 0.418 120.582 120.200 -0.060 0.000 2.106 219 E HA -0.210 4.140 4.350 0.000 0.000 0.192 219 E C 2.311 178.886 176.600 -0.041 0.000 0.984 219 E CA 1.575 57.954 56.400 -0.036 0.000 0.806 219 E CB -0.122 29.561 29.700 -0.028 0.000 0.750 219 E HN 0.429 nan 8.360 nan 0.000 0.458 220 S N 0.972 116.634 115.700 -0.063 0.000 2.370 220 S HA -0.146 4.324 4.470 0.000 0.000 0.226 220 S C 1.764 176.340 174.600 -0.041 0.000 1.033 220 S CA 0.930 59.098 58.200 -0.055 0.000 1.011 220 S CB -0.043 63.113 63.200 -0.074 0.000 0.852 220 S HN 0.180 nan 8.310 nan 0.000 0.457 221 R N 1.034 121.504 120.500 -0.050 0.000 2.334 221 R HA 0.301 4.641 4.340 0.000 0.000 0.216 221 R C 0.350 176.651 176.300 0.002 0.000 0.905 221 R CA 0.063 56.152 56.100 -0.018 0.000 1.064 221 R CB 0.266 30.559 30.300 -0.010 0.000 1.046 221 R HN 0.364 nan 8.270 nan 0.000 0.508 222 S N 0.000 115.697 115.700 -0.005 0.000 2.498 222 S HA 0.000 4.470 4.470 0.000 0.000 0.327 222 S CA 0.000 58.203 58.200 0.005 0.000 1.107 222 S CB 0.000 63.203 63.200 0.004 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517