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_O DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.627 176.600 0.045 0.000 1.382 10 E CA 0.000 56.426 56.400 0.043 0.000 0.976 10 E CB 0.000 29.727 29.700 0.044 0.000 0.812 11 Q N 2.431 122.250 119.800 0.032 0.000 2.124 11 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 11 Q C 1.630 177.646 176.000 0.026 0.000 0.977 11 Q CA 2.041 57.861 55.803 0.028 0.000 0.850 11 Q CB 0.009 28.759 28.738 0.019 0.000 0.901 11 Q HN 0.601 nan 8.270 nan 0.000 0.429 12 A N 0.293 123.124 122.820 0.018 0.000 1.902 12 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 12 A C 1.956 179.542 177.584 0.004 0.000 1.181 12 A CA 1.579 53.617 52.037 0.002 0.000 0.623 12 A CB -0.488 18.507 19.000 -0.009 0.000 0.818 12 A HN 0.439 nan 8.150 nan 0.000 0.443 13 M N -0.361 119.261 119.600 0.038 0.000 2.117 13 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 13 M C 2.141 178.535 176.300 0.157 0.000 1.065 13 M CA 1.426 56.784 55.300 0.096 0.000 1.114 13 M CB -0.377 32.319 32.600 0.160 0.000 1.361 13 M HN 0.381 nan 8.290 nan 0.000 0.408 14 R N -0.785 119.784 120.500 0.114 0.000 2.096 14 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 14 R C 2.197 178.547 176.300 0.082 0.000 1.127 14 R CA 1.668 57.834 56.100 0.111 0.000 0.968 14 R CB -0.634 29.710 30.300 0.074 0.000 0.861 14 R HN 0.573 nan 8.270 nan 0.000 0.440 15 E N 1.404 121.631 120.200 0.045 0.000 2.077 15 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 15 E C 1.965 178.567 176.600 0.003 0.000 0.989 15 E CA 1.109 57.518 56.400 0.015 0.000 0.800 15 E CB 0.096 29.795 29.700 -0.002 0.000 0.746 15 E HN 0.276 nan 8.360 nan 0.000 0.452 16 R N 0.331 120.827 120.500 -0.008 0.000 2.081 16 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 16 R C 2.785 179.114 176.300 0.049 0.000 1.131 16 R CA 1.411 57.477 56.100 -0.056 0.000 0.960 16 R CB -0.468 29.667 30.300 -0.275 0.000 0.856 16 R HN 0.144 nan 8.270 nan 0.000 0.436 17 S N 0.859 116.675 115.700 0.194 0.000 2.368 17 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 17 S C 1.932 176.461 174.600 -0.119 0.000 1.030 17 S CA 1.571 59.856 58.200 0.142 0.000 0.999 17 S CB -0.044 63.349 63.200 0.321 0.000 0.844 17 S HN 0.232 nan 8.310 nan 0.000 0.459 18 E N 0.726 120.911 120.200 -0.025 0.000 2.077 18 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 18 E C 1.945 178.499 176.600 -0.076 0.000 0.989 18 E CA 1.150 57.525 56.400 -0.042 0.000 0.800 18 E CB -0.547 29.150 29.700 -0.005 0.000 0.746 18 E HN 0.540 nan 8.360 nan 0.000 0.452 19 L N -0.069 121.114 121.223 -0.068 0.000 2.046 19 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 19 L C 2.044 178.854 176.870 -0.100 0.000 1.077 19 L CA 2.299 57.101 54.840 -0.063 0.000 0.747 19 L CB -0.751 41.280 42.059 -0.046 0.000 0.896 19 L HN 0.133 nan 8.230 nan 0.000 0.432 20 A N -0.517 122.191 122.820 -0.186 0.000 1.874 20 A HA -0.141 4.178 4.320 -0.000 0.000 0.214 20 A C 2.545 179.913 177.584 -0.359 0.000 1.189 20 A CA 1.322 53.184 52.037 -0.291 0.000 0.615 20 A CB -0.643 18.064 19.000 -0.488 0.000 0.830 20 A HN 0.458 nan 8.150 nan 0.000 0.443 21 R N -0.067 120.154 120.500 -0.465 0.000 2.152 21 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 21 R C 1.952 178.209 176.300 -0.072 0.000 1.117 21 R CA 1.567 57.538 56.100 -0.215 0.000 0.981 21 R CB -0.155 30.090 30.300 -0.093 0.000 0.870 21 R HN 0.526 nan 8.270 nan 0.000 0.451 22 K N -1.043 119.314 120.400 -0.072 0.000 2.007 22 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 22 K C 2.067 178.657 176.600 -0.017 0.000 1.047 22 K CA 1.253 57.522 56.287 -0.030 0.000 0.937 22 K CB -0.340 32.144 32.500 -0.027 0.000 0.718 22 K HN 0.261 nan 8.250 nan 0.000 0.438 23 G N 1.625 110.411 108.800 -0.024 0.000 2.475 23 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 23 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 23 G C 1.483 176.394 174.900 0.019 0.000 1.125 23 G CA 0.809 45.909 45.100 -0.001 0.000 0.755 23 G HN 0.160 nan 8.290 nan 0.000 0.565 24 I N 1.079 121.658 120.570 0.016 0.000 2.353 24 I HA -0.065 4.105 4.170 -0.000 0.000 0.248 24 I C 3.071 179.208 176.117 0.032 0.000 1.119 24 I CA 0.820 62.144 61.300 0.039 0.000 1.417 24 I CB -0.116 37.922 38.000 0.063 0.000 1.078 24 I HN 0.221 nan 8.210 nan 0.000 0.421 25 A N 0.694 123.528 122.820 0.024 0.000 2.209 25 A HA -0.059 4.260 4.320 -0.000 0.000 0.212 25 A C 2.126 179.722 177.584 0.020 0.000 1.158 25 A CA 0.896 52.947 52.037 0.022 0.000 0.742 25 A CB -0.461 18.550 19.000 0.019 0.000 0.790 25 A HN 0.362 nan 8.150 nan 0.000 0.472 26 R N -0.885 119.628 120.500 0.021 0.000 2.334 26 R HA 0.384 4.724 4.340 -0.000 0.000 0.212 26 R C 0.803 177.121 176.300 0.029 0.000 0.897 26 R CA 0.479 56.592 56.100 0.021 0.000 1.056 26 R CB 0.239 30.550 30.300 0.019 0.000 1.046 26 R HN 0.403 nan 8.270 nan 0.000 0.513 27 A N 1.217 124.058 122.820 0.036 0.000 2.242 27 A HA 0.383 4.703 4.320 -0.000 0.000 0.304 27 A C -0.298 177.306 177.584 0.033 0.000 1.100 27 A CA -0.643 51.422 52.037 0.047 0.000 0.860 27 A CB 0.547 19.587 19.000 0.067 0.000 1.168 27 A HN -0.078 nan 8.150 nan 0.000 0.503 28 K N 0.923 121.346 120.400 0.037 0.000 2.355 28 K HA 0.262 4.582 4.320 -0.000 0.000 0.270 28 K C 0.036 176.642 176.600 0.010 0.000 1.003 28 K CA 0.173 56.475 56.287 0.025 0.000 0.957 28 K CB 0.505 33.025 32.500 0.033 0.000 0.939 28 K HN 0.577 nan 8.250 nan 0.000 0.482 29 S N 0.562 116.267 115.700 0.008 0.000 2.632 29 S HA 0.460 4.929 4.470 -0.000 0.000 0.271 29 S C -0.112 174.488 174.600 -0.000 0.000 1.260 29 S CA -0.861 57.340 58.200 0.002 0.000 1.010 29 S CB 1.188 64.392 63.200 0.006 0.000 0.965 29 S HN 0.308 nan 8.310 nan 0.000 0.534 30 V N 1.976 121.887 119.914 -0.004 0.000 2.841 30 V HA 0.583 4.703 4.120 -0.000 0.000 0.310 30 V C -0.821 175.291 176.094 0.030 0.000 1.090 30 V CA -0.657 61.648 62.300 0.008 0.000 0.930 30 V CB 2.073 33.880 31.823 -0.027 0.000 1.014 30 V HN 0.644 nan 8.190 nan 0.000 0.425 31 V N 2.351 122.299 119.914 0.056 0.000 2.789 31 V HA 0.926 5.046 4.120 -0.000 0.000 0.311 31 V C -0.170 175.964 176.094 0.067 0.000 1.073 31 V CA -0.421 61.911 62.300 0.054 0.000 0.921 31 V CB 2.062 33.897 31.823 0.020 0.000 1.009 31 V HN 1.104 nan 8.190 nan 0.000 0.426 32 A N 5.621 128.460 122.820 0.032 0.000 2.359 32 A HA 0.967 5.287 4.320 -0.000 0.000 0.303 32 A C -1.102 176.441 177.584 -0.068 0.000 1.066 32 A CA -0.461 51.516 52.037 -0.100 0.000 0.730 32 A CB 1.295 20.245 19.000 -0.082 0.000 1.211 32 A HN 1.174 nan 8.150 nan 0.000 0.439 33 L N 0.013 121.182 121.223 -0.089 0.000 2.434 33 L HA 1.003 5.343 4.340 -0.000 0.000 0.260 33 L C -0.040 176.877 176.870 0.077 0.000 0.983 33 L CA -1.023 53.827 54.840 0.016 0.000 0.820 33 L CB 1.981 44.069 42.059 0.048 0.000 1.361 33 L HN 0.765 nan 8.230 nan 0.000 0.410 34 A N 1.690 124.595 122.820 0.142 0.000 2.401 34 A HA 0.654 4.974 4.320 -0.000 0.000 0.259 34 A C -0.803 176.972 177.584 0.318 0.000 1.103 34 A CA -0.069 52.069 52.037 0.169 0.000 0.789 34 A CB -0.018 19.054 19.000 0.121 0.000 1.035 34 A HN 0.941 nan 8.150 nan 0.000 0.491 35 Y N -1.147 119.199 120.300 0.077 0.000 2.698 35 Y HA 0.663 5.212 4.550 -0.000 0.000 0.332 35 Y C 1.019 176.937 175.900 0.031 0.000 1.119 35 Y CA -0.470 57.666 58.100 0.061 0.000 1.109 35 Y CB 0.969 39.449 38.460 0.034 0.000 1.308 35 Y HN 0.624 nan 8.280 nan 0.000 0.499 36 A N 0.749 123.557 122.820 -0.020 0.000 1.940 36 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 36 A C 1.886 179.258 177.584 -0.353 0.000 1.176 36 A CA 1.994 53.954 52.037 -0.128 0.000 0.631 36 A CB -1.650 17.356 19.000 0.010 0.000 0.814 36 A HN 1.191 nan 8.150 nan 0.000 0.446 37 G N -2.308 106.049 108.800 -0.737 0.000 2.985 37 G HA2 0.454 4.414 3.960 -0.000 0.000 0.209 37 G HA3 0.454 4.414 3.960 -0.000 0.000 0.209 37 G C 0.695 175.125 174.900 -0.783 0.000 1.165 37 G CA 0.807 45.538 45.100 -0.615 0.000 0.776 37 G HN 1.461 nan 8.290 nan 0.000 0.541 38 G N -1.374 106.731 108.800 -1.159 0.000 2.347 38 G HA2 0.208 4.168 3.960 -0.000 0.000 0.224 38 G HA3 0.208 4.168 3.960 -0.000 0.000 0.224 38 G C -1.514 173.170 174.900 -0.360 0.000 1.318 38 G CA -0.138 44.643 45.100 -0.532 0.000 1.016 38 G HN 0.517 nan 8.290 nan 0.000 0.469 39 V N 0.922 120.817 119.914 -0.032 0.000 2.435 39 V HA 0.689 4.809 4.120 -0.000 0.000 0.290 39 V C -0.260 175.850 176.094 0.028 0.000 1.030 39 V CA -0.552 61.747 62.300 -0.002 0.000 0.881 39 V CB 1.332 33.062 31.823 -0.156 0.000 0.983 39 V HN 0.915 nan 8.190 nan 0.000 0.445 40 L N 5.630 126.832 121.223 -0.034 0.000 2.307 40 L HA 0.678 5.018 4.340 -0.000 0.000 0.284 40 L C -1.133 175.545 176.870 -0.319 0.000 1.023 40 L CA 0.169 54.933 54.840 -0.127 0.000 0.810 40 L CB 1.103 43.069 42.059 -0.156 0.000 1.231 40 L HN 0.432 nan 8.230 nan 0.000 0.423 41 F N 4.817 124.791 119.950 0.039 0.000 2.427 41 F HA 0.673 5.199 4.527 -0.000 0.000 0.346 41 F C -0.215 175.592 175.800 0.012 0.000 1.120 41 F CA -0.651 57.372 58.000 0.039 0.000 1.033 41 F CB 1.928 40.975 39.000 0.079 0.000 1.126 41 F HN 0.138 nan 8.300 nan 0.000 0.462 42 V N 2.945 122.960 119.914 0.167 0.000 2.569 42 V HA 0.827 4.947 4.120 -0.000 0.000 0.301 42 V C -0.643 175.502 176.094 0.084 0.000 1.044 42 V CA -0.842 61.515 62.300 0.096 0.000 0.874 42 V CB 1.492 33.335 31.823 0.034 0.000 1.002 42 V HN 0.896 nan 8.190 nan 0.000 0.424 43 A N 3.716 126.582 122.820 0.076 0.000 2.414 43 A HA 0.829 5.149 4.320 -0.000 0.000 0.306 43 A C -0.298 177.311 177.584 0.041 0.000 1.054 43 A CA -0.755 51.313 52.037 0.051 0.000 0.724 43 A CB 1.233 20.261 19.000 0.047 0.000 1.267 43 A HN 0.977 nan 8.150 nan 0.000 0.418 44 E N 1.643 121.860 120.200 0.029 0.000 2.290 44 E HA 0.403 4.752 4.350 -0.000 0.000 0.277 44 E C -0.654 175.966 176.600 0.033 0.000 1.035 44 E CA -0.463 55.953 56.400 0.026 0.000 0.873 44 E CB 0.683 30.393 29.700 0.018 0.000 1.029 44 E HN 0.397 nan 8.360 nan 0.000 0.419 45 N N 4.280 123.000 118.700 0.034 0.000 2.572 45 N HA 0.212 4.952 4.740 -0.000 0.000 0.287 45 N C -2.504 173.020 175.510 0.024 0.000 1.136 45 N CA -2.011 51.062 53.050 0.037 0.000 0.900 45 N CB 1.949 40.470 38.487 0.056 0.000 1.484 45 N HN 0.178 nan 8.380 nan 0.000 0.526 46 P HA -0.027 nan 4.420 nan 0.000 0.215 46 P C 0.250 177.549 177.300 -0.003 0.000 1.157 46 P CA 0.650 63.753 63.100 0.005 0.000 0.856 46 P CB 0.114 31.814 31.700 0.000 0.000 0.786 47 S N -0.088 115.604 115.700 -0.014 0.000 2.554 47 S HA -0.079 4.391 4.470 -0.000 0.000 0.290 47 S C 1.316 175.906 174.600 -0.015 0.000 1.309 47 S CA 0.065 58.245 58.200 -0.034 0.000 1.047 47 S CB 0.216 63.370 63.200 -0.077 0.000 0.828 47 S HN 0.129 nan 8.310 nan 0.000 0.509 48 R N 1.396 121.885 120.500 -0.019 0.000 2.335 48 R HA 0.216 4.556 4.340 -0.000 0.000 0.210 48 R C 1.478 177.778 176.300 0.000 0.000 0.892 48 R CA 0.578 56.678 56.100 -0.001 0.000 1.048 48 R CB -0.148 30.153 30.300 0.000 0.000 1.067 48 R HN 0.583 nan 8.270 nan 0.000 0.524 49 S N 0.540 116.226 115.700 -0.025 0.000 2.524 49 S HA 0.298 4.768 4.470 -0.000 0.000 0.222 49 S C 0.687 175.264 174.600 -0.039 0.000 1.040 49 S CA -0.544 57.643 58.200 -0.021 0.000 0.915 49 S CB 0.174 63.355 63.200 -0.031 0.000 0.831 49 S HN 0.045 nan 8.310 nan 0.000 0.492 50 L N 2.343 123.496 121.223 -0.116 0.000 2.326 50 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 50 L C -0.173 176.719 176.870 0.037 0.000 1.092 50 L CA -0.187 54.513 54.840 -0.234 0.000 0.810 50 L CB 0.866 42.565 42.059 -0.600 0.000 1.153 50 L HN 0.258 nan 8.230 nan 0.000 0.439 51 Q N 2.396 122.363 119.800 0.278 0.000 2.356 51 Q HA 0.328 4.668 4.340 -0.000 0.000 0.270 51 Q C -0.486 175.833 176.000 0.531 0.000 1.058 51 Q CA -0.727 55.274 55.803 0.331 0.000 0.802 51 Q CB 2.850 31.738 28.738 0.250 0.000 1.303 51 Q HN 0.495 nan 8.270 nan 0.000 0.444 52 K N 0.942 121.562 120.400 0.366 0.000 2.353 52 K HA 0.326 4.645 4.320 -0.000 0.000 0.195 52 K C 0.168 176.831 176.600 0.105 0.000 1.031 52 K CA 0.442 56.875 56.287 0.243 0.000 1.079 52 K CB 0.766 33.291 32.500 0.043 0.000 0.857 52 K HN 0.459 nan 8.250 nan 0.000 0.535 53 I N -0.011 120.656 120.570 0.161 0.000 2.608 53 I HA 0.269 4.438 4.170 -0.000 0.000 0.295 53 I C -0.605 175.612 176.117 0.166 0.000 1.049 53 I CA -0.864 60.486 61.300 0.082 0.000 1.063 53 I CB 2.183 40.222 38.000 0.065 0.000 1.248 53 I HN -0.175 nan 8.210 nan 0.000 0.424 54 S N 3.395 119.126 115.700 0.051 0.000 2.552 54 S HA 0.244 4.714 4.470 -0.000 0.000 0.272 54 S C -1.235 172.932 174.600 -0.721 0.000 1.150 54 S CA -0.702 57.333 58.200 -0.276 0.000 0.849 54 S CB 1.830 64.975 63.200 -0.091 0.000 1.113 54 S HN 0.707 nan 8.310 nan 0.000 0.458 55 E N 2.241 121.714 120.200 -1.212 0.000 2.383 55 E HA 0.335 4.685 4.350 -0.000 0.000 0.264 55 E C 0.073 176.514 176.600 -0.264 0.000 1.050 55 E CA -0.197 55.730 56.400 -0.787 0.000 0.896 55 E CB 0.546 29.859 29.700 -0.644 0.000 0.982 55 E HN 0.644 nan 8.360 nan 0.000 0.424 56 L N 2.835 124.030 121.223 -0.046 0.000 2.588 56 L HA 0.263 4.603 4.340 -0.000 0.000 0.194 56 L C 0.006 176.995 176.870 0.198 0.000 1.070 56 L CA -0.089 54.790 54.840 0.065 0.000 0.852 56 L CB 0.402 42.554 42.059 0.156 0.000 1.199 56 L HN 0.597 nan 8.230 nan 0.000 0.486 57 Y N -0.532 119.794 120.300 0.044 0.000 2.889 57 Y HA 0.171 4.721 4.550 -0.000 0.000 0.317 57 Y C 0.605 176.548 175.900 0.071 0.000 1.414 57 Y CA -0.925 57.208 58.100 0.054 0.000 1.091 57 Y CB 0.652 39.155 38.460 0.072 0.000 1.358 57 Y HN -0.059 nan 8.280 nan 0.000 0.487 58 D N 0.287 120.629 120.400 -0.097 0.000 2.269 58 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 58 D C 1.212 177.554 176.300 0.069 0.000 1.007 58 D CA 1.929 55.907 54.000 -0.036 0.000 0.855 58 D CB 0.089 40.886 40.800 -0.004 0.000 0.979 58 D HN 0.319 nan 8.370 nan 0.000 0.452 59 R N -0.162 120.390 120.500 0.088 0.000 2.432 59 R HA 0.222 4.562 4.340 -0.000 0.000 0.260 59 R C 0.109 176.499 176.300 0.149 0.000 0.935 59 R CA -0.139 55.990 56.100 0.048 0.000 1.080 59 R CB 0.293 30.499 30.300 -0.157 0.000 1.155 59 R HN 0.200 nan 8.270 nan 0.000 0.531 60 V N -1.004 119.040 119.914 0.216 0.000 2.540 60 V HA 0.899 5.019 4.120 -0.000 0.000 0.302 60 V C -0.233 176.038 176.094 0.295 0.000 1.035 60 V CA -0.641 61.815 62.300 0.260 0.000 0.873 60 V CB 1.743 33.710 31.823 0.239 0.000 0.992 60 V HN 0.207 nan 8.190 nan 0.000 0.428 61 G N 4.416 113.445 108.800 0.382 0.000 2.667 61 G HA2 0.800 4.760 3.960 -0.000 0.000 0.310 61 G HA3 0.800 4.760 3.960 -0.000 0.000 0.310 61 G C -1.544 173.544 174.900 0.313 0.000 1.259 61 G CA -0.729 44.584 45.100 0.354 0.000 1.019 61 G HN 1.324 nan 8.290 nan 0.000 0.496 62 F N -0.235 119.633 119.950 -0.136 0.000 2.596 62 F HA 0.740 5.267 4.527 -0.000 0.000 0.311 62 F C -0.711 174.896 175.800 -0.322 0.000 1.116 62 F CA -0.991 56.936 58.000 -0.122 0.000 0.957 62 F CB 1.711 40.691 39.000 -0.034 0.000 1.250 62 F HN 0.845 nan 8.300 nan 0.000 0.444 63 A N 3.829 126.128 122.820 -0.867 0.000 2.486 63 A HA 0.999 5.319 4.320 -0.000 0.000 0.300 63 A C -1.770 175.236 177.584 -0.962 0.000 1.048 63 A CA -0.153 51.446 52.037 -0.730 0.000 0.696 63 A CB 1.361 20.169 19.000 -0.320 0.000 1.278 63 A HN 1.839 nan 8.150 nan 0.000 0.405 64 A N 0.373 122.672 122.820 -0.868 0.000 2.515 64 A HA 1.006 5.326 4.320 -0.000 0.000 0.296 64 A C -0.336 176.771 177.584 -0.795 0.000 1.094 64 A CA -0.067 51.458 52.037 -0.852 0.000 0.718 64 A CB 1.524 19.966 19.000 -0.929 0.000 1.307 64 A HN 2.542 nan 8.150 nan 0.000 0.408 65 A N -0.392 122.099 122.820 -0.548 0.000 2.454 65 A HA 1.009 5.329 4.320 -0.000 0.000 0.302 65 A C 0.322 177.800 177.584 -0.175 0.000 1.079 65 A CA 0.195 52.017 52.037 -0.358 0.000 0.731 65 A CB 1.300 20.203 19.000 -0.161 0.000 1.299 65 A HN 2.846 nan 8.150 nan 0.000 0.413 66 G N 0.449 109.265 108.800 0.027 0.000 2.236 66 G HA2 0.113 4.072 3.960 -0.000 0.000 0.231 66 G HA3 0.113 4.072 3.960 -0.000 0.000 0.231 66 G C -0.647 174.460 174.900 0.345 0.000 1.334 66 G CA -0.325 44.880 45.100 0.176 0.000 1.137 66 G HN 0.807 nan 8.290 nan 0.000 0.482 67 K N 0.510 121.077 120.400 0.279 0.000 2.349 67 K HA 0.443 4.763 4.320 -0.000 0.000 0.288 67 K C 1.078 177.745 176.600 0.112 0.000 1.058 67 K CA -0.405 55.988 56.287 0.177 0.000 0.953 67 K CB 0.407 32.925 32.500 0.030 0.000 0.997 67 K HN 0.390 nan 8.250 nan 0.000 0.477 68 F N 5.566 125.433 119.950 -0.137 0.000 2.026 68 F HA -0.316 4.211 4.527 -0.000 0.000 0.296 68 F C 2.083 177.483 175.800 -0.666 0.000 1.133 68 F CA 2.313 59.911 58.000 -0.670 0.000 1.188 68 F CB -0.264 38.532 39.000 -0.341 0.000 0.968 68 F HN 0.761 nan 8.300 nan 0.000 0.476 69 N N 0.543 119.079 118.700 -0.272 0.000 2.247 69 N HA -0.269 4.471 4.740 -0.000 0.000 0.189 69 N C 1.391 176.652 175.510 -0.415 0.000 1.009 69 N CA 2.175 55.034 53.050 -0.319 0.000 0.872 69 N CB -0.901 37.516 38.487 -0.116 0.000 0.980 69 N HN 0.589 nan 8.380 nan 0.000 0.436 70 E N 0.096 120.034 120.200 -0.437 0.000 2.042 70 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 70 E C 1.907 178.403 176.600 -0.174 0.000 0.974 70 E CA 1.041 57.145 56.400 -0.492 0.000 0.806 70 E CB -0.350 28.849 29.700 -0.836 0.000 0.769 70 E HN 0.556 nan 8.360 nan 0.000 0.451 71 F N 1.570 121.450 119.950 -0.116 0.000 2.293 71 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 71 F C 1.617 177.386 175.800 -0.052 0.000 1.086 71 F CA 1.106 59.114 58.000 0.014 0.000 1.375 71 F CB -0.537 38.494 39.000 0.052 0.000 1.045 71 F HN -0.104 nan 8.300 nan 0.000 0.516 72 D N 0.882 120.815 120.400 -0.777 0.000 2.077 72 D HA -0.244 4.396 4.640 -0.000 0.000 0.196 72 D C 2.060 178.190 176.300 -0.283 0.000 0.986 72 D CA 1.846 55.461 54.000 -0.642 0.000 0.829 72 D CB -0.414 39.654 40.800 -1.219 0.000 0.983 72 D HN 0.248 nan 8.370 nan 0.000 0.453 73 N N -0.488 118.066 118.700 -0.243 0.000 2.122 73 N HA -0.220 4.520 4.740 -0.000 0.000 0.199 73 N C 1.787 177.318 175.510 0.036 0.000 1.007 73 N CA 1.604 54.617 53.050 -0.061 0.000 0.892 73 N CB -0.352 38.146 38.487 0.019 0.000 1.050 73 N HN 0.293 nan 8.380 nan 0.000 0.468 74 L N -0.413 120.884 121.223 0.124 0.000 2.109 74 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 74 L C 2.655 179.609 176.870 0.140 0.000 1.086 74 L CA 0.836 55.814 54.840 0.230 0.000 0.760 74 L CB -0.446 41.797 42.059 0.307 0.000 0.910 74 L HN 0.277 nan 8.230 nan 0.000 0.437 75 R N 0.540 120.960 120.500 -0.133 0.000 2.091 75 R HA -0.182 4.157 4.340 -0.000 0.000 0.238 75 R C 2.463 178.610 176.300 -0.256 0.000 1.136 75 R CA 1.536 57.297 56.100 -0.564 0.000 0.959 75 R CB -0.043 29.859 30.300 -0.663 0.000 0.856 75 R HN 0.310 nan 8.270 nan 0.000 0.437 76 R N -0.776 119.641 120.500 -0.139 0.000 2.062 76 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 76 R C 2.458 178.740 176.300 -0.031 0.000 1.136 76 R CA 1.292 57.344 56.100 -0.080 0.000 0.948 76 R CB -0.700 29.563 30.300 -0.062 0.000 0.845 76 R HN 0.377 nan 8.270 nan 0.000 0.430 77 G N 0.466 109.268 108.800 0.003 0.000 2.503 77 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.221 77 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.221 77 G C 1.475 176.371 174.900 -0.006 0.000 1.131 77 G CA 1.128 46.238 45.100 0.017 0.000 0.756 77 G HN 0.482 nan 8.290 nan 0.000 0.572 78 G N 0.845 109.632 108.800 -0.021 0.000 2.404 78 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 78 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 78 G C 1.777 176.686 174.900 0.015 0.000 1.174 78 G CA 0.729 45.768 45.100 -0.102 0.000 0.780 78 G HN 0.436 nan 8.290 nan 0.000 0.537 79 I N 0.056 120.626 120.570 -0.001 0.000 2.163 79 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 79 I C 3.056 179.208 176.117 0.058 0.000 1.085 79 I CA 1.019 62.338 61.300 0.031 0.000 1.347 79 I CB -0.244 37.744 38.000 -0.020 0.000 1.044 79 I HN 0.143 nan 8.210 nan 0.000 0.408 80 Q N 0.358 120.181 119.800 0.039 0.000 2.014 80 Q HA -0.277 4.063 4.340 -0.000 0.000 0.207 80 Q C 2.228 178.263 176.000 0.057 0.000 0.993 80 Q CA 2.254 58.081 55.803 0.039 0.000 0.850 80 Q CB -0.691 28.069 28.738 0.035 0.000 0.916 80 Q HN 0.502 nan 8.270 nan 0.000 0.417 81 F N 0.735 120.639 119.950 -0.077 0.000 2.095 81 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 81 F C 2.153 177.895 175.800 -0.098 0.000 1.104 81 F CA 1.748 59.692 58.000 -0.093 0.000 1.232 81 F CB -0.416 38.492 39.000 -0.153 0.000 0.987 81 F HN 0.088 nan 8.300 nan 0.000 0.475 82 A N 0.142 122.993 122.820 0.052 0.000 1.865 82 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 82 A C 2.085 179.525 177.584 -0.240 0.000 1.191 82 A CA 2.119 54.055 52.037 -0.169 0.000 0.623 82 A CB -1.244 17.737 19.000 -0.031 0.000 0.826 82 A HN 0.480 nan 8.150 nan 0.000 0.444 83 D N -0.866 119.562 120.400 0.047 0.000 2.123 83 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 83 D C 2.074 178.403 176.300 0.048 0.000 0.992 83 D CA 1.787 55.895 54.000 0.181 0.000 0.833 83 D CB -0.502 40.380 40.800 0.136 0.000 0.954 83 D HN 0.409 nan 8.370 nan 0.000 0.455 84 T N 1.223 115.739 114.554 -0.064 0.000 2.652 84 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 84 T C 1.947 176.595 174.700 -0.088 0.000 1.039 84 T CA 0.956 63.008 62.100 -0.080 0.000 1.153 84 T CB 0.066 68.847 68.868 -0.145 0.000 0.863 84 T HN 0.080 nan 8.240 nan 0.000 0.428 85 R N 0.682 121.011 120.500 -0.284 0.000 2.083 85 R HA -0.026 4.314 4.340 -0.000 0.000 0.237 85 R C 2.841 179.144 176.300 0.004 0.000 1.137 85 R CA 1.568 57.559 56.100 -0.182 0.000 0.951 85 R CB -1.416 28.613 30.300 -0.451 0.000 0.851 85 R HN 0.513 nan 8.270 nan 0.000 0.434 86 G N -0.168 108.585 108.800 -0.079 0.000 2.469 86 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 86 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 86 G C 1.393 176.403 174.900 0.182 0.000 1.136 86 G CA 0.755 45.911 45.100 0.095 0.000 0.759 86 G HN 0.364 nan 8.290 nan 0.000 0.562 87 Y N 1.486 121.805 120.300 0.031 0.000 2.286 87 Y HA 0.305 4.855 4.550 -0.000 0.000 0.293 87 Y C 2.750 178.613 175.900 -0.062 0.000 1.124 87 Y CA 0.807 58.907 58.100 -0.000 0.000 1.178 87 Y CB -0.075 38.376 38.460 -0.015 0.000 1.010 87 Y HN 0.216 nan 8.280 nan 0.000 0.536 88 A N -1.854 120.928 122.820 -0.063 0.000 2.169 88 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 88 A C 0.457 177.649 177.584 -0.653 0.000 1.153 88 A CA 0.769 52.592 52.037 -0.356 0.000 0.756 88 A CB -0.398 18.409 19.000 -0.323 0.000 0.813 88 A HN 0.539 nan 8.150 nan 0.000 0.471 89 Y N -0.419 119.821 120.300 -0.101 0.000 2.473 89 Y HA 0.370 4.920 4.550 -0.000 0.000 0.094 89 Y C -0.409 175.451 175.900 -0.066 0.000 0.933 89 Y CA -0.312 57.738 58.100 -0.084 0.000 1.798 89 Y CB 0.127 38.542 38.460 -0.075 0.000 1.118 89 Y HN 0.273 nan 8.280 nan 0.000 0.223 90 D N -1.148 119.353 120.400 0.169 0.000 2.477 90 D HA 0.380 5.019 4.640 -0.000 0.000 0.234 90 D C 0.043 176.418 176.300 0.126 0.000 1.048 90 D CA -0.831 53.227 54.000 0.097 0.000 0.959 90 D CB 1.254 42.095 40.800 0.069 0.000 1.408 90 D HN 0.096 nan 8.370 nan 0.000 0.496 91 R N -0.498 120.099 120.500 0.162 0.000 2.189 91 R HA 0.041 4.381 4.340 -0.000 0.000 0.223 91 R C 1.223 177.688 176.300 0.275 0.000 1.092 91 R CA 0.675 56.952 56.100 0.294 0.000 0.989 91 R CB -0.009 30.471 30.300 0.300 0.000 0.876 91 R HN 0.351 nan 8.270 nan 0.000 0.457 92 R N 0.133 120.727 120.500 0.157 0.000 2.320 92 R HA -0.038 4.302 4.340 -0.000 0.000 0.211 92 R C 0.889 177.233 176.300 0.074 0.000 0.931 92 R CA 0.497 56.672 56.100 0.124 0.000 1.071 92 R CB 0.083 30.377 30.300 -0.011 0.000 1.025 92 R HN 0.197 nan 8.270 nan 0.000 0.495 93 D N -0.067 120.352 120.400 0.032 0.000 2.289 93 D HA -0.052 4.588 4.640 -0.000 0.000 0.207 93 D C -0.000 176.261 176.300 -0.064 0.000 0.966 93 D CA 0.323 54.297 54.000 -0.044 0.000 0.868 93 D CB 0.484 41.223 40.800 -0.102 0.000 0.943 93 D HN -0.172 nan 8.370 nan 0.000 0.514 94 V N 1.599 121.466 119.914 -0.079 0.000 2.470 94 V HA 0.341 4.461 4.120 -0.000 0.000 0.276 94 V C 0.511 176.620 176.094 0.025 0.000 1.040 94 V CA 0.222 62.444 62.300 -0.131 0.000 1.008 94 V CB 0.647 32.174 31.823 -0.493 0.000 0.990 94 V HN 0.354 nan 8.190 nan 0.000 0.477 95 T N 1.201 115.769 114.554 0.024 0.000 2.896 95 T HA 0.572 4.922 4.350 -0.000 0.000 0.297 95 T C 1.125 175.845 174.700 0.033 0.000 1.108 95 T CA -0.033 62.103 62.100 0.061 0.000 1.004 95 T CB 1.824 70.719 68.868 0.045 0.000 1.159 95 T HN 0.594 nan 8.240 nan 0.000 0.499 96 G N 0.901 109.743 108.800 0.069 0.000 2.459 96 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 96 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 96 G C 1.515 176.245 174.900 -0.283 0.000 1.183 96 G CA 0.590 45.705 45.100 0.024 0.000 0.776 96 G HN 0.760 nan 8.290 nan 0.000 0.552 97 R N 0.495 120.829 120.500 -0.278 0.000 2.133 97 R HA -0.204 4.135 4.340 -0.000 0.000 0.245 97 R C 2.569 178.683 176.300 -0.310 0.000 1.137 97 R CA 2.473 58.327 56.100 -0.409 0.000 0.947 97 R CB -0.908 29.341 30.300 -0.085 0.000 0.865 97 R HN 0.601 nan 8.270 nan 0.000 0.437 98 Q N -0.003 119.700 119.800 -0.161 0.000 1.993 98 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 98 Q C 2.478 178.364 176.000 -0.189 0.000 0.984 98 Q CA 1.799 57.529 55.803 -0.123 0.000 0.837 98 Q CB -0.155 28.565 28.738 -0.030 0.000 0.902 98 Q HN 0.396 nan 8.270 nan 0.000 0.423 99 L N 0.199 121.325 121.223 -0.163 0.000 2.042 99 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 99 L C 2.576 179.314 176.870 -0.220 0.000 1.076 99 L CA 1.096 55.790 54.840 -0.244 0.000 0.749 99 L CB -0.625 41.392 42.059 -0.071 0.000 0.893 99 L HN 0.350 nan 8.230 nan 0.000 0.432 100 A N 0.116 122.848 122.820 -0.147 0.000 1.883 100 A HA -0.296 4.023 4.320 -0.000 0.000 0.217 100 A C 2.105 179.628 177.584 -0.101 0.000 1.186 100 A CA 2.165 54.155 52.037 -0.078 0.000 0.624 100 A CB -0.818 17.980 19.000 -0.337 0.000 0.822 100 A HN 0.484 nan 8.150 nan 0.000 0.444 101 N N 0.329 118.915 118.700 -0.189 0.000 2.060 101 N HA -0.169 4.571 4.740 -0.000 0.000 0.195 101 N C 1.659 177.058 175.510 -0.184 0.000 1.028 101 N CA 2.070 55.024 53.050 -0.159 0.000 0.861 101 N CB -0.569 37.822 38.487 -0.161 0.000 1.029 101 N HN 0.219 nan 8.380 nan 0.000 0.428 102 V N 0.224 119.946 119.914 -0.320 0.000 2.295 102 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 102 V C 1.938 177.851 176.094 -0.303 0.000 1.049 102 V CA 1.547 63.572 62.300 -0.459 0.000 1.024 102 V CB -0.866 30.396 31.823 -0.935 0.000 0.648 102 V HN 0.259 nan 8.190 nan 0.000 0.447 103 Y N 0.767 120.953 120.300 -0.189 0.000 2.207 103 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 103 Y C 2.515 178.363 175.900 -0.087 0.000 1.156 103 Y CA 1.018 59.058 58.100 -0.100 0.000 1.182 103 Y CB -1.176 37.266 38.460 -0.030 0.000 0.979 103 Y HN 0.193 nan 8.280 nan 0.000 0.521 104 A N -0.068 122.789 122.820 0.061 0.000 1.865 104 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 104 A C 2.134 179.702 177.584 -0.025 0.000 1.191 104 A CA 1.938 53.974 52.037 -0.001 0.000 0.623 104 A CB -0.803 18.179 19.000 -0.031 0.000 0.826 104 A HN 0.533 nan 8.150 nan 0.000 0.444 105 Q N -1.031 118.737 119.800 -0.053 0.000 2.291 105 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 105 Q C 1.991 177.963 176.000 -0.046 0.000 0.976 105 Q CA 1.657 57.427 55.803 -0.055 0.000 0.875 105 Q CB -0.261 28.430 28.738 -0.078 0.000 0.927 105 Q HN 0.715 nan 8.270 nan 0.000 0.450 106 T N 0.912 115.439 114.554 -0.044 0.000 2.814 106 T HA 0.008 4.358 4.350 -0.000 0.000 0.254 106 T C 1.887 176.559 174.700 -0.046 0.000 1.037 106 T CA 0.458 62.530 62.100 -0.046 0.000 1.143 106 T CB -0.099 68.751 68.868 -0.031 0.000 0.866 106 T HN 0.147 nan 8.240 nan 0.000 0.431 107 L N 0.920 122.136 121.223 -0.011 0.000 2.083 107 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 107 L C 2.956 179.851 176.870 0.042 0.000 1.083 107 L CA 1.326 56.165 54.840 -0.000 0.000 0.752 107 L CB -0.988 41.091 42.059 0.033 0.000 0.899 107 L HN 0.378 nan 8.230 nan 0.000 0.433 108 G N -0.817 107.992 108.800 0.016 0.000 2.446 108 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 108 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 108 G C 1.573 176.524 174.900 0.085 0.000 1.168 108 G CA 1.381 46.504 45.100 0.038 0.000 0.771 108 G HN 0.264 nan 8.290 nan 0.000 0.551 109 T N 1.249 115.822 114.554 0.032 0.000 2.708 109 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 109 T C 2.409 177.128 174.700 0.031 0.000 1.037 109 T CA 1.092 63.206 62.100 0.024 0.000 1.146 109 T CB -0.204 68.657 68.868 -0.011 0.000 0.865 109 T HN 0.244 nan 8.240 nan 0.000 0.435 110 I N 0.279 120.847 120.570 -0.004 0.000 2.163 110 I HA -0.182 3.987 4.170 -0.000 0.000 0.243 110 I C 2.102 178.265 176.117 0.077 0.000 1.085 110 I CA 1.483 62.767 61.300 -0.027 0.000 1.347 110 I CB -0.395 37.491 38.000 -0.189 0.000 1.044 110 I HN 0.178 nan 8.210 nan 0.000 0.408 111 F N 1.060 121.015 119.950 0.008 0.000 2.333 111 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 111 F C 2.350 178.176 175.800 0.044 0.000 1.083 111 F CA 1.635 59.671 58.000 0.059 0.000 1.395 111 F CB -0.164 38.890 39.000 0.090 0.000 1.056 111 F HN -0.068 nan 8.300 nan 0.000 0.529 112 T N -0.773 113.854 114.554 0.121 0.000 2.925 112 T HA -0.014 4.336 4.350 -0.000 0.000 0.245 112 T C 1.549 176.238 174.700 -0.018 0.000 1.025 112 T CA 1.221 63.349 62.100 0.047 0.000 1.149 112 T CB 0.030 68.955 68.868 0.096 0.000 0.866 112 T HN 0.257 nan 8.240 nan 0.000 0.437 113 E N 0.110 120.309 120.200 -0.003 0.000 2.473 113 E HA 0.192 4.542 4.350 -0.000 0.000 0.204 113 E C 0.724 177.316 176.600 -0.014 0.000 0.994 113 E CA -0.044 56.350 56.400 -0.010 0.000 0.945 113 E CB 0.649 30.349 29.700 0.000 0.000 0.990 113 E HN 0.441 nan 8.360 nan 0.000 0.493 114 Q N -0.206 119.586 119.800 -0.013 0.000 2.237 114 Q HA 0.377 4.717 4.340 -0.000 0.000 0.219 114 Q C 0.917 176.910 176.000 -0.011 0.000 0.999 114 Q CA -0.098 55.706 55.803 0.001 0.000 0.959 114 Q CB 1.271 30.026 28.738 0.028 0.000 1.173 114 Q HN 0.090 nan 8.270 nan 0.000 0.527 115 A N 1.036 123.859 122.820 0.005 0.000 1.897 115 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 115 A C 0.684 178.259 177.584 -0.015 0.000 1.181 115 A CA 1.297 53.329 52.037 -0.008 0.000 0.620 115 A CB 0.188 19.190 19.000 0.004 0.000 0.821 115 A HN 0.483 nan 8.150 nan 0.000 0.443 116 K N 0.366 120.779 120.400 0.021 0.000 2.397 116 K HA 0.392 4.712 4.320 -0.000 0.000 0.253 116 K C -3.094 173.564 176.600 0.096 0.000 0.932 116 K CA -2.485 53.818 56.287 0.027 0.000 0.795 116 K CB 1.993 34.513 32.500 0.033 0.000 1.159 116 K HN 0.023 nan 8.250 nan 0.000 0.424 117 P HA -0.028 nan 4.420 nan 0.000 0.269 117 P C -0.859 176.648 177.300 0.344 0.000 1.209 117 P CA -0.119 63.109 63.100 0.213 0.000 0.776 117 P CB 0.327 32.149 31.700 0.204 0.000 0.876 118 Y N 0.977 121.378 120.300 0.168 0.000 2.465 118 Y HA 0.027 4.577 4.550 -0.000 0.000 0.331 118 Y C 1.328 177.320 175.900 0.153 0.000 1.102 118 Y CA -0.049 58.136 58.100 0.141 0.000 1.358 118 Y CB -0.028 38.519 38.460 0.145 0.000 1.213 118 Y HN 0.379 nan 8.280 nan 0.000 0.525 119 E N 3.647 123.941 120.200 0.157 0.000 1.979 119 E HA 0.354 4.704 4.350 -0.000 0.000 0.285 119 E C -0.678 176.014 176.600 0.152 0.000 1.188 119 E CA -0.346 56.122 56.400 0.114 0.000 1.214 119 E CB -0.018 29.708 29.700 0.043 0.000 1.210 119 E HN 0.380 nan 8.360 nan 0.000 0.477 120 V N -1.195 118.849 119.914 0.217 0.000 3.159 120 V HA 0.628 4.748 4.120 -0.000 0.000 0.308 120 V C -1.003 175.172 176.094 0.135 0.000 1.190 120 V CA -1.123 61.287 62.300 0.183 0.000 1.037 120 V CB 2.465 34.436 31.823 0.247 0.000 1.060 120 V HN 0.319 nan 8.190 nan 0.000 0.437 121 E N 1.256 121.463 120.200 0.013 0.000 2.274 121 E HA 0.674 5.023 4.350 -0.000 0.000 0.269 121 E C -2.043 174.457 176.600 -0.168 0.000 0.891 121 E CA -0.574 55.802 56.400 -0.040 0.000 0.784 121 E CB 1.877 31.565 29.700 -0.021 0.000 1.225 121 E HN 0.749 nan 8.360 nan 0.000 0.412 122 L N 2.855 123.966 121.223 -0.187 0.000 2.334 122 L HA 0.610 4.950 4.340 -0.000 0.000 0.272 122 L C -0.808 175.912 176.870 -0.250 0.000 1.020 122 L CA -0.881 53.755 54.840 -0.339 0.000 0.812 122 L CB 1.753 43.592 42.059 -0.367 0.000 1.264 122 L HN 0.729 nan 8.230 nan 0.000 0.439 123 C N 2.670 121.779 119.300 -0.318 0.000 2.446 123 C HA 0.811 5.270 4.460 -0.000 0.000 0.329 123 C C -0.855 174.135 174.990 -0.000 0.000 1.166 123 C CA -0.518 58.450 59.018 -0.084 0.000 1.341 123 C CB 0.719 28.463 27.740 0.007 0.000 1.970 123 C HN 0.501 nan 8.230 nan 0.000 0.452 124 V N 5.729 125.747 119.914 0.173 0.000 2.417 124 V HA 0.813 4.933 4.120 -0.000 0.000 0.291 124 V C 0.507 176.826 176.094 0.375 0.000 1.024 124 V CA -0.041 62.433 62.300 0.290 0.000 0.861 124 V CB 1.394 33.388 31.823 0.285 0.000 0.985 124 V HN 1.150 nan 8.190 nan 0.000 0.436 125 A N 4.155 127.221 122.820 0.410 0.000 2.355 125 A HA 0.828 5.148 4.320 -0.000 0.000 0.317 125 A C -0.561 177.214 177.584 0.319 0.000 1.094 125 A CA -0.590 51.661 52.037 0.356 0.000 0.764 125 A CB 1.427 20.635 19.000 0.347 0.000 1.230 125 A HN 0.833 nan 8.150 nan 0.000 0.448 126 E N 1.574 121.925 120.200 0.252 0.000 2.244 126 E HA 0.705 5.055 4.350 -0.000 0.000 0.266 126 E C -1.698 174.978 176.600 0.127 0.000 0.914 126 E CA -0.552 55.968 56.400 0.201 0.000 0.794 126 E CB 2.090 31.913 29.700 0.206 0.000 1.210 126 E HN 0.468 nan 8.360 nan 0.000 0.414 127 V N 1.592 121.560 119.914 0.089 0.000 3.102 127 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 127 V C -0.552 175.549 176.094 0.011 0.000 1.135 127 V CA -0.382 61.942 62.300 0.040 0.000 1.022 127 V CB 1.951 33.796 31.823 0.036 0.000 1.056 127 V HN 0.942 nan 8.190 nan 0.000 0.436 128 A N 1.563 124.389 122.820 0.011 0.000 2.425 128 A HA 0.434 4.753 4.320 -0.000 0.000 0.242 128 A C -0.157 177.443 177.584 0.026 0.000 1.077 128 A CA 0.195 52.256 52.037 0.040 0.000 0.781 128 A CB -0.252 18.768 19.000 0.034 0.000 1.020 128 A HN 0.958 nan 8.150 nan 0.000 0.494 129 H N -0.786 118.330 119.070 0.076 0.000 2.671 129 H HA 0.171 4.726 4.556 -0.000 0.000 0.372 129 H C 0.789 176.189 175.328 0.120 0.000 1.227 129 H CA 1.188 57.302 56.048 0.111 0.000 1.426 129 H CB 0.168 29.993 29.762 0.106 0.000 1.480 129 H HN 0.749 nan 8.280 nan 0.000 0.611 130 Y N 0.863 121.255 120.300 0.153 0.000 2.128 130 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 130 Y C 2.306 178.253 175.900 0.078 0.000 1.154 130 Y CA 2.023 60.176 58.100 0.089 0.000 1.149 130 Y CB -0.532 37.974 38.460 0.076 0.000 0.976 130 Y HN 0.737 nan 8.280 nan 0.000 0.505 131 G N 0.194 109.127 108.800 0.222 0.000 2.402 131 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 131 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 131 G C 0.405 175.311 174.900 0.010 0.000 1.162 131 G CA 0.618 45.773 45.100 0.091 0.000 0.777 131 G HN 0.583 nan 8.290 nan 0.000 0.539 132 E N 0.479 120.709 120.200 0.051 0.000 2.349 132 E HA 0.409 4.759 4.350 -0.000 0.000 0.262 132 E C -0.712 175.891 176.600 0.004 0.000 1.088 132 E CA -0.444 55.974 56.400 0.030 0.000 0.899 132 E CB 0.771 30.506 29.700 0.059 0.000 1.044 132 E HN 0.092 nan 8.360 nan 0.000 0.420 133 T N -0.412 114.140 114.554 -0.004 0.000 2.770 133 T HA 0.505 4.855 4.350 -0.000 0.000 0.283 133 T C -0.529 174.170 174.700 -0.001 0.000 0.988 133 T CA -0.907 61.183 62.100 -0.018 0.000 0.957 133 T CB 1.191 70.042 68.868 -0.027 0.000 0.930 133 T HN 0.596 nan 8.240 nan 0.000 0.443 134 K N 2.229 122.628 120.400 -0.002 0.000 2.556 134 K HA 0.500 4.820 4.320 -0.000 0.000 0.274 134 K C -1.029 175.565 176.600 -0.009 0.000 0.966 134 K CA -1.010 55.281 56.287 0.005 0.000 0.865 134 K CB 2.412 34.931 32.500 0.032 0.000 1.444 134 K HN 0.622 nan 8.250 nan 0.000 0.433 135 R N 2.397 122.889 120.500 -0.013 0.000 2.340 135 R HA 0.285 4.625 4.340 -0.000 0.000 0.300 135 R C -2.295 173.987 176.300 -0.030 0.000 1.069 135 R CA -1.453 54.630 56.100 -0.029 0.000 0.984 135 R CB 0.739 31.014 30.300 -0.041 0.000 1.003 135 R HN 0.348 nan 8.270 nan 0.000 0.459 136 P HA 0.005 nan 4.420 nan 0.000 0.268 136 P C -1.235 176.031 177.300 -0.057 0.000 1.205 136 P CA 0.220 63.302 63.100 -0.030 0.000 0.771 136 P CB 0.708 32.383 31.700 -0.041 0.000 0.858 137 E N 1.760 121.943 120.200 -0.029 0.000 2.171 137 E HA 0.466 4.816 4.350 -0.000 0.000 0.271 137 E C -0.937 175.579 176.600 -0.140 0.000 0.916 137 E CA -0.648 55.677 56.400 -0.125 0.000 0.774 137 E CB 1.003 30.674 29.700 -0.047 0.000 1.128 137 E HN 0.229 nan 8.360 nan 0.000 0.403 138 L N 3.048 124.077 121.223 -0.324 0.000 2.346 138 L HA 0.494 4.834 4.340 -0.000 0.000 0.274 138 L C -1.192 175.434 176.870 -0.408 0.000 1.007 138 L CA -0.593 54.126 54.840 -0.202 0.000 0.818 138 L CB 0.761 42.734 42.059 -0.143 0.000 1.284 138 L HN 0.477 nan 8.230 nan 0.000 0.424 139 Y N 1.151 121.451 120.300 0.001 0.000 2.442 139 Y HA 0.601 5.151 4.550 -0.000 0.000 0.344 139 Y C -0.246 175.638 175.900 -0.028 0.000 0.976 139 Y CA -0.812 57.279 58.100 -0.014 0.000 1.040 139 Y CB 1.997 40.467 38.460 0.015 0.000 1.228 139 Y HN 0.432 nan 8.280 nan 0.000 0.451 140 R N 3.855 124.401 120.500 0.077 0.000 2.310 140 R HA 0.657 4.997 4.340 -0.000 0.000 0.324 140 R C -1.911 174.387 176.300 -0.003 0.000 0.955 140 R CA -0.644 55.459 56.100 0.004 0.000 0.830 140 R CB 0.550 30.822 30.300 -0.047 0.000 1.154 140 R HN 0.731 nan 8.270 nan 0.000 0.458 141 I N 3.665 124.220 120.570 -0.026 0.000 2.377 141 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 141 I C 0.666 176.730 176.117 -0.089 0.000 0.987 141 I CA -0.294 60.978 61.300 -0.046 0.000 1.185 141 I CB 2.011 40.003 38.000 -0.012 0.000 1.341 141 I HN 0.647 nan 8.210 nan 0.000 0.455 142 T N 1.196 115.659 114.554 -0.152 0.000 2.937 142 T HA 0.342 4.692 4.350 -0.000 0.000 0.283 142 T C 1.098 175.646 174.700 -0.252 0.000 1.012 142 T CA -0.473 61.492 62.100 -0.225 0.000 0.997 142 T CB 0.560 69.182 68.868 -0.409 0.000 1.136 142 T HN 0.582 nan 8.240 nan 0.000 0.551 143 Y N 0.362 120.639 120.300 -0.038 0.000 2.446 143 Y HA -0.057 4.493 4.550 -0.000 0.000 0.287 143 Y C 1.492 177.334 175.900 -0.096 0.000 1.159 143 Y CA 1.247 59.357 58.100 0.016 0.000 1.297 143 Y CB -0.996 37.521 38.460 0.095 0.000 0.974 143 Y HN 0.665 nan 8.280 nan 0.000 0.557 144 D N -1.369 118.697 120.400 -0.557 0.000 2.398 144 D HA 0.220 4.859 4.640 -0.000 0.000 0.210 144 D C 1.792 177.862 176.300 -0.383 0.000 1.094 144 D CA 0.425 53.963 54.000 -0.771 0.000 0.839 144 D CB 0.211 40.318 40.800 -1.156 0.000 0.963 144 D HN 0.455 nan 8.370 nan 0.000 0.506 145 G N 0.017 108.670 108.800 -0.246 0.000 2.194 145 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 145 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 145 G C 0.289 175.102 174.900 -0.145 0.000 0.987 145 G CA 0.104 45.121 45.100 -0.139 0.000 0.635 145 G HN 0.365 nan 8.290 nan 0.000 0.520 146 S N 0.477 116.049 115.700 -0.214 0.000 2.537 146 S HA 0.480 4.949 4.470 -0.000 0.000 0.286 146 S C 0.223 174.750 174.600 -0.122 0.000 1.299 146 S CA 0.467 58.566 58.200 -0.169 0.000 1.067 146 S CB 1.228 64.299 63.200 -0.215 0.000 0.864 146 S HN 0.893 nan 8.310 nan 0.000 0.494 147 I N 2.623 123.151 120.570 -0.070 0.000 2.418 147 I HA 0.692 4.861 4.170 -0.000 0.000 0.287 147 I C -0.364 175.752 176.117 -0.001 0.000 1.008 147 I CA -0.711 60.577 61.300 -0.020 0.000 1.104 147 I CB 0.927 38.932 38.000 0.009 0.000 1.264 147 I HN 0.649 nan 8.210 nan 0.000 0.438 148 A N 5.794 128.613 122.820 -0.002 0.000 2.320 148 A HA 0.610 4.930 4.320 -0.000 0.000 0.334 148 A C -1.074 176.497 177.584 -0.022 0.000 1.147 148 A CA -0.553 51.467 52.037 -0.028 0.000 0.820 148 A CB 0.953 19.911 19.000 -0.070 0.000 1.218 148 A HN 0.754 nan 8.150 nan 0.000 0.482 149 D N 2.141 122.483 120.400 -0.097 0.000 2.420 149 D HA 0.214 4.854 4.640 -0.000 0.000 0.255 149 D C -0.631 175.502 176.300 -0.278 0.000 1.185 149 D CA -0.246 53.596 54.000 -0.264 0.000 0.904 149 D CB 0.504 41.053 40.800 -0.418 0.000 1.102 149 D HN 0.534 nan 8.370 nan 0.000 0.534 150 E N 2.126 122.156 120.200 -0.282 0.000 2.374 150 E HA 0.191 4.541 4.350 -0.000 0.000 0.260 150 E C -1.704 174.697 176.600 -0.332 0.000 1.101 150 E CA -1.580 54.639 56.400 -0.301 0.000 0.907 150 E CB 1.258 30.749 29.700 -0.349 0.000 1.014 150 E HN 0.307 nan 8.360 nan 0.000 0.427 151 P HA 0.134 nan 4.420 nan 0.000 0.251 151 P C 0.274 177.274 177.300 -0.500 0.000 1.198 151 P CA 0.747 63.586 63.100 -0.434 0.000 0.847 151 P CB 0.517 31.911 31.700 -0.511 0.000 1.082 152 H N -1.288 117.663 119.070 -0.198 0.000 2.373 152 H HA 0.342 4.898 4.556 -0.000 0.000 0.290 152 H C 0.416 175.634 175.328 -0.183 0.000 0.989 152 H CA 0.245 56.213 56.048 -0.132 0.000 1.250 152 H CB 0.246 29.967 29.762 -0.069 0.000 1.477 152 H HN 0.049 nan 8.280 nan 0.000 0.551 153 F N -1.417 118.396 119.950 -0.228 0.000 2.685 153 F HA 0.713 5.240 4.527 -0.000 0.000 0.315 153 F C -1.619 174.089 175.800 -0.154 0.000 1.126 153 F CA -1.440 56.418 58.000 -0.237 0.000 0.950 153 F CB 1.361 40.156 39.000 -0.342 0.000 1.360 153 F HN -0.299 nan 8.300 nan 0.000 0.469 154 V N 1.771 121.712 119.914 0.045 0.000 2.760 154 V HA 0.685 4.805 4.120 -0.000 0.000 0.309 154 V C -1.148 174.996 176.094 0.084 0.000 1.077 154 V CA -0.760 61.534 62.300 -0.010 0.000 0.910 154 V CB 2.007 33.805 31.823 -0.041 0.000 1.008 154 V HN 0.800 nan 8.190 nan 0.000 0.424 155 V N 5.468 125.423 119.914 0.070 0.000 2.588 155 V HA 0.662 4.782 4.120 -0.000 0.000 0.304 155 V C -0.369 175.736 176.094 0.019 0.000 1.042 155 V CA -0.440 61.898 62.300 0.063 0.000 0.877 155 V CB 1.848 33.727 31.823 0.093 0.000 0.996 155 V HN 0.885 nan 8.190 nan 0.000 0.425 156 M N 2.584 122.186 119.600 0.003 0.000 2.501 156 M HA 0.797 5.277 4.480 -0.000 0.000 0.293 156 M C 0.266 176.557 176.300 -0.015 0.000 1.192 156 M CA -0.213 55.076 55.300 -0.017 0.000 0.886 156 M CB 2.436 35.001 32.600 -0.057 0.000 1.710 156 M HN 1.008 nan 8.290 nan 0.000 0.457 157 G N 0.895 109.692 108.800 -0.004 0.000 2.785 157 G HA2 0.294 4.254 3.960 -0.000 0.000 0.685 157 G HA3 0.294 4.254 3.960 -0.000 0.000 0.685 157 G C 0.145 175.052 174.900 0.012 0.000 1.480 157 G CA -0.107 44.995 45.100 0.003 0.000 0.915 157 G HN 1.671 nan 8.290 nan 0.000 0.576 158 G N -0.588 108.223 108.800 0.017 0.000 2.575 158 G HA2 0.267 4.226 3.960 -0.000 0.000 0.267 158 G HA3 0.267 4.226 3.960 -0.000 0.000 0.267 158 G C 0.789 175.700 174.900 0.018 0.000 1.264 158 G CA 1.388 46.498 45.100 0.017 0.000 0.935 158 G HN 2.888 nan 8.290 nan 0.000 0.568 159 T N -2.200 112.363 114.554 0.016 0.000 2.747 159 T HA 0.544 4.894 4.350 -0.000 0.000 0.301 159 T C 1.572 176.283 174.700 0.017 0.000 0.952 159 T CA 0.871 62.981 62.100 0.017 0.000 0.983 159 T CB 0.984 69.860 68.868 0.013 0.000 0.930 159 T HN 1.694 nan 8.240 nan 0.000 0.494 160 T N 0.967 115.535 114.554 0.022 0.000 2.937 160 T HA -0.020 4.330 4.350 -0.000 0.000 0.260 160 T C 1.499 176.217 174.700 0.029 0.000 1.051 160 T CA 0.470 62.586 62.100 0.027 0.000 1.141 160 T CB -0.315 68.572 68.868 0.031 0.000 0.879 160 T HN 0.508 nan 8.240 nan 0.000 0.459 161 E N 2.543 122.759 120.200 0.026 0.000 2.070 161 E HA -0.035 4.315 4.350 -0.000 0.000 0.197 161 E C -0.415 176.197 176.600 0.020 0.000 1.004 161 E CA 1.669 58.085 56.400 0.027 0.000 0.805 161 E CB -1.516 28.197 29.700 0.022 0.000 0.744 161 E HN 0.465 nan 8.360 nan 0.000 0.451 162 P HA -0.130 nan 4.420 nan 0.000 0.218 162 P C 0.982 178.278 177.300 -0.007 0.000 1.148 162 P CA 1.230 64.332 63.100 0.002 0.000 0.822 162 P CB 0.037 31.738 31.700 0.001 0.000 0.784 163 I N -1.503 119.065 120.570 -0.003 0.000 2.494 163 I HA -0.041 4.129 4.170 -0.000 0.000 0.250 163 I C 2.324 178.423 176.117 -0.030 0.000 1.112 163 I CA 0.870 62.159 61.300 -0.020 0.000 1.438 163 I CB -0.903 37.092 38.000 -0.009 0.000 1.111 163 I HN -0.143 nan 8.210 nan 0.000 0.431 164 A N 1.668 124.505 122.820 0.029 0.000 1.902 164 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 164 A C 2.037 179.648 177.584 0.045 0.000 1.181 164 A CA 2.007 54.107 52.037 0.105 0.000 0.623 164 A CB -0.670 18.425 19.000 0.158 0.000 0.818 164 A HN 0.400 nan 8.150 nan 0.000 0.443 165 N N 0.632 119.345 118.700 0.021 0.000 2.106 165 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 165 N C 1.880 177.368 175.510 -0.037 0.000 1.029 165 N CA 1.643 54.697 53.050 0.006 0.000 0.848 165 N CB -0.764 37.728 38.487 0.008 0.000 1.007 165 N HN 0.448 nan 8.380 nan 0.000 0.423 166 A N 1.282 124.069 122.820 -0.055 0.000 1.917 166 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 166 A C 2.335 179.841 177.584 -0.130 0.000 1.182 166 A CA 1.138 53.130 52.037 -0.075 0.000 0.633 166 A CB -0.768 18.192 19.000 -0.067 0.000 0.819 166 A HN 0.228 nan 8.150 nan 0.000 0.448 167 L N -1.317 119.762 121.223 -0.240 0.000 2.044 167 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 167 L C 2.545 179.213 176.870 -0.338 0.000 1.075 167 L CA 1.578 56.156 54.840 -0.436 0.000 0.747 167 L CB -0.525 40.931 42.059 -1.005 0.000 0.903 167 L HN 0.327 nan 8.230 nan 0.000 0.435 168 K N 0.281 120.545 120.400 -0.225 0.000 2.127 168 K HA -0.282 4.038 4.320 -0.000 0.000 0.212 168 K C 1.957 178.564 176.600 0.012 0.000 1.050 168 K CA 2.432 58.724 56.287 0.009 0.000 0.929 168 K CB -0.145 32.409 32.500 0.090 0.000 0.715 168 K HN 0.555 nan 8.250 nan 0.000 0.457 169 E N -0.327 119.860 120.200 -0.022 0.000 2.140 169 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 169 E C 1.469 178.056 176.600 -0.022 0.000 0.973 169 E CA 1.170 57.562 56.400 -0.013 0.000 0.829 169 E CB 0.069 29.759 29.700 -0.016 0.000 0.781 169 E HN 0.189 nan 8.360 nan 0.000 0.466 170 S N -0.367 115.311 115.700 -0.038 0.000 2.605 170 S HA 0.009 4.479 4.470 -0.000 0.000 0.217 170 S C -0.004 174.588 174.600 -0.013 0.000 0.958 170 S CA -0.726 57.452 58.200 -0.037 0.000 0.919 170 S CB -0.453 62.718 63.200 -0.049 0.000 0.780 170 S HN 0.371 nan 8.310 nan 0.000 0.507 171 Y N 2.867 123.077 120.300 -0.148 0.000 2.425 171 Y HA 0.601 5.151 4.550 -0.000 0.000 0.347 171 Y C -0.090 175.753 175.900 -0.095 0.000 0.976 171 Y CA -1.631 56.381 58.100 -0.147 0.000 1.190 171 Y CB 0.204 38.540 38.460 -0.207 0.000 1.136 171 Y HN 0.283 nan 8.280 nan 0.000 0.517 172 A N 6.633 129.088 122.820 -0.608 0.000 2.260 172 A HA 0.394 4.714 4.320 -0.000 0.000 0.314 172 A C -0.391 176.670 177.584 -0.872 0.000 1.257 172 A CA -0.822 50.858 52.037 -0.596 0.000 0.871 172 A CB -0.001 18.834 19.000 -0.275 0.000 1.166 172 A HN 0.837 nan 8.150 nan 0.000 0.522 173 E N 2.190 121.917 120.200 -0.788 0.000 2.338 173 E HA 0.299 4.649 4.350 -0.000 0.000 0.272 173 E C -0.276 176.236 176.600 -0.147 0.000 1.029 173 E CA -0.212 55.938 56.400 -0.416 0.000 0.872 173 E CB 0.096 29.755 29.700 -0.068 0.000 1.015 173 E HN 0.637 nan 8.360 nan 0.000 0.417 174 N N 0.578 119.264 118.700 -0.024 0.000 2.869 174 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 174 N C -0.799 174.718 175.510 0.012 0.000 1.104 174 N CA 0.718 53.770 53.050 0.003 0.000 0.760 174 N CB -1.353 37.124 38.487 -0.015 0.000 1.108 174 N HN 0.754 nan 8.380 nan 0.000 0.555 175 A N 0.169 123.000 122.820 0.018 0.000 2.492 175 A HA 0.477 4.797 4.320 -0.000 0.000 0.236 175 A C 1.112 178.764 177.584 0.114 0.000 1.078 175 A CA 0.490 52.544 52.037 0.028 0.000 0.773 175 A CB 0.210 19.214 19.000 0.006 0.000 1.023 175 A HN 0.674 nan 8.150 nan 0.000 0.504 176 S N 0.432 116.172 115.700 0.066 0.000 2.617 176 S HA 0.208 4.678 4.470 -0.000 0.000 0.259 176 S C 1.130 175.757 174.600 0.045 0.000 1.301 176 S CA 0.219 58.474 58.200 0.091 0.000 0.984 176 S CB 0.314 63.535 63.200 0.035 0.000 0.954 176 S HN 1.233 nan 8.310 nan 0.000 0.572 177 L N 1.345 122.569 121.223 0.001 0.000 1.976 177 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 177 L C 2.883 179.618 176.870 -0.225 0.000 1.071 177 L CA 2.787 57.443 54.840 -0.306 0.000 0.746 177 L CB -1.654 40.284 42.059 -0.203 0.000 0.890 177 L HN 1.053 nan 8.230 nan 0.000 0.432 178 T N -1.442 113.045 114.554 -0.111 0.000 2.849 178 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 178 T C 1.559 176.213 174.700 -0.076 0.000 1.066 178 T CA 1.715 63.764 62.100 -0.085 0.000 1.130 178 T CB -0.394 68.445 68.868 -0.048 0.000 0.864 178 T HN 0.471 nan 8.240 nan 0.000 0.481 179 D N 1.001 121.361 120.400 -0.066 0.000 2.075 179 D HA 0.055 4.695 4.640 -0.000 0.000 0.196 179 D C 2.505 178.768 176.300 -0.062 0.000 0.985 179 D CA 1.464 55.433 54.000 -0.053 0.000 0.834 179 D CB -0.877 39.901 40.800 -0.036 0.000 0.987 179 D HN 0.504 nan 8.370 nan 0.000 0.452 180 A N 0.942 123.718 122.820 -0.074 0.000 1.948 180 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 180 A C 2.165 179.696 177.584 -0.089 0.000 1.177 180 A CA 1.233 53.233 52.037 -0.061 0.000 0.636 180 A CB -0.764 18.189 19.000 -0.079 0.000 0.815 180 A HN 0.246 nan 8.150 nan 0.000 0.449 181 L N -0.138 121.006 121.223 -0.130 0.000 2.046 181 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 181 L C 2.475 179.306 176.870 -0.066 0.000 1.077 181 L CA 1.956 56.733 54.840 -0.106 0.000 0.747 181 L CB -0.565 41.426 42.059 -0.113 0.000 0.896 181 L HN 0.365 nan 8.230 nan 0.000 0.432 182 R N -0.427 120.039 120.500 -0.058 0.000 2.066 182 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 182 R C 2.289 178.564 176.300 -0.042 0.000 1.131 182 R CA 1.875 57.949 56.100 -0.044 0.000 0.955 182 R CB -0.644 29.633 30.300 -0.039 0.000 0.851 182 R HN 0.404 nan 8.270 nan 0.000 0.432 183 I N 1.006 121.551 120.570 -0.041 0.000 2.248 183 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 183 I C 2.659 178.745 176.117 -0.050 0.000 1.107 183 I CA 1.468 62.745 61.300 -0.039 0.000 1.373 183 I CB -0.525 37.465 38.000 -0.017 0.000 1.055 183 I HN 0.206 nan 8.210 nan 0.000 0.418 184 A N 0.578 123.369 122.820 -0.048 0.000 1.840 184 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 184 A C 2.428 179.987 177.584 -0.041 0.000 1.198 184 A CA 1.474 53.480 52.037 -0.051 0.000 0.608 184 A CB -0.999 17.975 19.000 -0.044 0.000 0.839 184 A HN 0.189 nan 8.150 nan 0.000 0.443 185 V N 0.298 120.191 119.914 -0.035 0.000 2.380 185 V HA -0.302 3.817 4.120 -0.000 0.000 0.251 185 V C 3.026 179.104 176.094 -0.027 0.000 1.063 185 V CA 2.023 64.308 62.300 -0.026 0.000 1.055 185 V CB -1.421 30.388 31.823 -0.024 0.000 0.657 185 V HN 0.633 nan 8.190 nan 0.000 0.455 186 A N 0.315 123.115 122.820 -0.033 0.000 1.841 186 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 186 A C 2.467 180.028 177.584 -0.038 0.000 1.199 186 A CA 2.430 54.447 52.037 -0.034 0.000 0.621 186 A CB -1.135 17.843 19.000 -0.037 0.000 0.835 186 A HN 0.626 nan 8.150 nan 0.000 0.445 187 A N -0.827 121.961 122.820 -0.053 0.000 2.024 187 A HA -0.067 4.252 4.320 -0.000 0.000 0.220 187 A C 2.143 179.701 177.584 -0.042 0.000 1.164 187 A CA 1.544 53.543 52.037 -0.062 0.000 0.643 187 A CB -0.561 18.376 19.000 -0.105 0.000 0.806 187 A HN 0.506 nan 8.150 nan 0.000 0.451 188 L N -1.181 120.022 121.223 -0.032 0.000 2.156 188 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 188 L C 2.769 179.631 176.870 -0.014 0.000 1.095 188 L CA 0.797 55.626 54.840 -0.018 0.000 0.770 188 L CB -0.418 41.634 42.059 -0.012 0.000 0.914 188 L HN 0.433 nan 8.230 nan 0.000 0.439 189 R N 0.397 120.887 120.500 -0.016 0.000 2.096 189 R HA -0.133 4.207 4.340 -0.000 0.000 0.240 189 R C 1.359 177.653 176.300 -0.010 0.000 1.139 189 R CA 0.932 57.025 56.100 -0.012 0.000 0.952 189 R CB -0.736 29.555 30.300 -0.014 0.000 0.854 189 R HN 0.311 nan 8.270 nan 0.000 0.436 206 A N 0.321 123.144 122.820 0.006 0.000 2.470 206 A HA 0.642 4.962 4.320 -0.000 0.000 0.251 206 A C 1.410 179.000 177.584 0.011 0.000 1.245 206 A CA 0.907 52.950 52.037 0.009 0.000 0.932 206 A CB 0.163 19.168 19.000 0.007 0.000 1.037 206 A HN 0.600 nan 8.150 nan 0.000 0.522 207 S N 0.135 115.841 115.700 0.010 0.000 2.582 207 S HA 0.435 4.905 4.470 -0.000 0.000 0.234 207 S C -0.041 174.570 174.600 0.017 0.000 0.961 207 S CA -0.076 58.131 58.200 0.012 0.000 0.953 207 S CB -0.285 62.921 63.200 0.009 0.000 0.800 207 S HN 0.438 nan 8.310 nan 0.000 0.471 208 L N 1.531 122.766 121.223 0.020 0.000 2.365 208 L HA 0.529 4.869 4.340 -0.000 0.000 0.273 208 L C -0.244 176.649 176.870 0.038 0.000 1.000 208 L CA -0.437 54.419 54.840 0.026 0.000 0.819 208 L CB 2.275 44.345 42.059 0.018 0.000 1.284 208 L HN 0.097 nan 8.230 nan 0.000 0.418 209 E N 2.382 122.613 120.200 0.052 0.000 2.129 209 E HA 0.545 4.895 4.350 -0.000 0.000 0.268 209 E C -1.654 174.993 176.600 0.079 0.000 0.900 209 E CA -0.498 55.944 56.400 0.071 0.000 0.755 209 E CB 1.868 31.622 29.700 0.090 0.000 1.117 209 E HN 0.279 nan 8.360 nan 0.000 0.410 210 V N 2.505 122.460 119.914 0.068 0.000 2.735 210 V HA 0.896 5.016 4.120 -0.000 0.000 0.310 210 V C -0.548 175.574 176.094 0.047 0.000 1.061 210 V CA -0.548 61.789 62.300 0.062 0.000 0.913 210 V CB 1.658 33.494 31.823 0.023 0.000 1.005 210 V HN 0.816 nan 8.190 nan 0.000 0.428 211 A N 3.093 125.945 122.820 0.054 0.000 2.608 211 A HA 0.951 5.270 4.320 -0.000 0.000 0.292 211 A C -1.224 176.359 177.584 -0.001 0.000 1.066 211 A CA -0.344 51.648 52.037 -0.074 0.000 0.676 211 A CB 2.093 20.966 19.000 -0.211 0.000 1.277 211 A HN 1.740 nan 8.150 nan 0.000 0.413 212 V N -1.471 118.375 119.914 -0.114 0.000 3.007 212 V HA 0.839 4.958 4.120 -0.000 0.000 0.311 212 V C -1.255 174.857 176.094 0.030 0.000 1.120 212 V CA -0.909 61.413 62.300 0.037 0.000 0.980 212 V CB 1.728 33.598 31.823 0.078 0.000 1.033 212 V HN 0.918 nan 8.190 nan 0.000 0.429 213 L N 2.962 124.280 121.223 0.159 0.000 2.272 213 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 213 L C -0.316 176.623 176.870 0.115 0.000 1.045 213 L CA 0.266 55.212 54.840 0.177 0.000 0.842 213 L CB 0.189 42.387 42.059 0.231 0.000 1.224 213 L HN 0.929 nan 8.230 nan 0.000 0.430 214 D N 3.025 123.483 120.400 0.096 0.000 2.316 214 D HA 0.324 4.964 4.640 -0.000 0.000 0.245 214 D C 0.802 177.137 176.300 0.059 0.000 1.171 214 D CA 0.011 54.058 54.000 0.078 0.000 0.856 214 D CB 1.677 42.531 40.800 0.090 0.000 1.090 214 D HN 0.571 nan 8.370 nan 0.000 0.476 215 A N 3.911 126.735 122.820 0.007 0.000 2.235 215 A HA -0.028 4.292 4.320 -0.000 0.000 0.208 215 A C 1.567 179.179 177.584 0.047 0.000 1.172 215 A CA 0.305 52.349 52.037 0.011 0.000 0.786 215 A CB -0.441 18.530 19.000 -0.049 0.000 0.804 215 A HN 0.664 nan 8.150 nan 0.000 0.479 216 N N -0.801 117.946 118.700 0.077 0.000 2.236 216 N HA 0.059 4.799 4.740 -0.000 0.000 0.196 216 N C 0.312 175.989 175.510 0.278 0.000 1.114 216 N CA -0.170 52.962 53.050 0.135 0.000 0.859 216 N CB 0.226 38.763 38.487 0.082 0.000 0.982 216 N HN 0.152 nan 8.380 nan 0.000 0.493 217 R N 0.695 121.316 120.500 0.203 0.000 2.441 217 R HA 0.149 4.489 4.340 -0.000 0.000 0.284 217 R C -1.713 174.684 176.300 0.162 0.000 1.070 217 R CA -1.450 54.741 56.100 0.151 0.000 1.047 217 R CB 0.540 30.900 30.300 0.100 0.000 1.016 217 R HN 0.098 nan 8.270 nan 0.000 0.477 218 P HA -0.069 nan 4.420 nan 0.000 0.215 218 P C 0.906 178.197 177.300 -0.015 0.000 1.157 218 P CA 1.390 64.378 63.100 -0.186 0.000 0.863 218 P CB 0.361 31.891 31.700 -0.283 0.000 0.787 219 R N -2.219 118.286 120.500 0.008 0.000 2.610 219 R HA 0.204 4.544 4.340 -0.000 0.000 0.171 219 R C 0.361 176.681 176.300 0.034 0.000 0.892 219 R CA -0.081 56.039 56.100 0.034 0.000 1.086 219 R CB 0.663 30.970 30.300 0.011 0.000 1.320 219 R HN -0.120 nan 8.270 nan 0.000 0.582 220 R N 1.098 121.617 120.500 0.032 0.000 2.196 220 R HA 0.287 4.627 4.340 -0.000 0.000 0.340 220 R C 0.169 176.526 176.300 0.096 0.000 1.043 220 R CA 0.255 56.388 56.100 0.055 0.000 0.883 220 R CB 1.702 32.030 30.300 0.048 0.000 1.078 220 R HN 0.333 nan 8.270 nan 0.000 0.462 221 A N 4.644 127.537 122.820 0.121 0.000 1.970 221 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 221 A C 0.683 178.382 177.584 0.192 0.000 1.170 221 A CA 0.326 52.448 52.037 0.142 0.000 0.645 221 A CB -0.024 19.053 19.000 0.130 0.000 0.816 221 A HN 0.631 nan 8.150 nan 0.000 0.447 222 F N 1.131 121.140 119.950 0.099 0.000 2.572 222 F HA 0.386 4.913 4.527 -0.000 0.000 0.370 222 F C 0.760 176.622 175.800 0.103 0.000 1.103 222 F CA 0.378 58.451 58.000 0.121 0.000 1.286 222 F CB 0.354 39.417 39.000 0.105 0.000 1.105 222 F HN 0.143 nan 8.300 nan 0.000 0.583 223 R N 6.403 126.653 120.500 -0.417 0.000 2.515 223 R HA 0.326 4.666 4.340 -0.000 0.000 0.278 223 R C -1.300 174.796 176.300 -0.341 0.000 1.107 223 R CA -0.807 55.176 56.100 -0.196 0.000 0.945 223 R CB 1.385 31.650 30.300 -0.058 0.000 1.219 223 R HN 0.777 nan 8.270 nan 0.000 0.434 224 R N 4.497 124.912 120.500 -0.141 0.000 2.404 224 R HA 0.482 4.822 4.340 -0.000 0.000 0.291 224 R C -0.069 176.217 176.300 -0.024 0.000 1.025 224 R CA -0.523 55.533 56.100 -0.074 0.000 0.991 224 R CB 1.183 31.531 30.300 0.081 0.000 1.053 224 R HN 0.414 nan 8.270 nan 0.000 0.479 225 I N 1.314 121.872 120.570 -0.019 0.000 2.362 225 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 225 I C 0.111 176.234 176.117 0.010 0.000 0.994 225 I CA -0.418 60.878 61.300 -0.007 0.000 1.158 225 I CB 2.033 40.021 38.000 -0.019 0.000 1.315 225 I HN 0.537 nan 8.210 nan 0.000 0.451 226 T N 3.355 117.918 114.554 0.016 0.000 2.883 226 T HA 0.678 5.028 4.350 -0.000 0.000 0.301 226 T C 0.327 175.036 174.700 0.015 0.000 1.158 226 T CA 0.610 62.722 62.100 0.020 0.000 1.007 226 T CB 1.599 70.486 68.868 0.031 0.000 1.186 226 T HN 1.046 nan 8.240 nan 0.000 0.499 227 G N 2.595 111.403 108.800 0.014 0.000 2.596 227 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.304 227 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.304 227 G C 1.335 176.239 174.900 0.006 0.000 1.189 227 G CA 1.016 46.123 45.100 0.011 0.000 0.986 227 G HN 1.285 nan 8.290 nan 0.000 0.548 228 S N 0.941 116.645 115.700 0.006 0.000 2.383 228 S HA 0.038 4.507 4.470 -0.000 0.000 0.229 228 S C 2.784 177.385 174.600 0.002 0.000 1.030 228 S CA 2.405 60.607 58.200 0.004 0.000 1.002 228 S CB -0.665 62.538 63.200 0.005 0.000 0.829 228 S HN 1.630 nan 8.310 nan 0.000 0.467 229 A N 1.574 124.396 122.820 0.003 0.000 1.902 229 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 229 A C 2.147 179.726 177.584 -0.008 0.000 1.181 229 A CA 1.120 53.156 52.037 -0.001 0.000 0.623 229 A CB -0.688 18.312 19.000 0.001 0.000 0.818 229 A HN 0.444 nan 8.150 nan 0.000 0.443 230 L N -0.881 120.338 121.223 -0.006 0.000 2.027 230 L HA -0.240 4.100 4.340 -0.000 0.000 0.206 230 L C 2.934 179.796 176.870 -0.012 0.000 1.074 230 L CA 1.844 56.677 54.840 -0.011 0.000 0.745 230 L CB -0.635 41.421 42.059 -0.004 0.000 0.898 230 L HN 0.647 nan 8.230 nan 0.000 0.433 231 Q N 0.977 120.772 119.800 -0.007 0.000 2.029 231 Q HA -0.255 4.085 4.340 -0.000 0.000 0.209 231 Q C 2.007 178.002 176.000 -0.009 0.000 0.999 231 Q CA 2.659 58.458 55.803 -0.006 0.000 0.857 231 Q CB -0.519 28.217 28.738 -0.003 0.000 0.926 231 Q HN 0.389 nan 8.270 nan 0.000 0.415 232 A N -0.239 122.576 122.820 -0.008 0.000 2.178 232 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 232 A C 1.856 179.433 177.584 -0.013 0.000 1.157 232 A CA 1.161 53.193 52.037 -0.008 0.000 0.689 232 A CB -0.472 18.525 19.000 -0.004 0.000 0.787 232 A HN 0.477 nan 8.150 nan 0.000 0.465 233 L N -0.773 120.439 121.223 -0.019 0.000 2.592 233 L HA 0.168 4.508 4.340 -0.000 0.000 0.227 233 L C -0.252 176.602 176.870 -0.027 0.000 1.127 233 L CA -0.235 54.589 54.840 -0.027 0.000 0.884 233 L CB -0.013 42.022 42.059 -0.040 0.000 1.065 233 L HN 0.189 nan 8.230 nan 0.000 0.457 234 L N 0.000 121.211 121.223 -0.021 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.017 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502