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 3krd_1_O DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXXVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.605 174.600 0.008 0.000 1.055 8 S CA 0.000 58.203 58.200 0.006 0.000 1.107 8 S CB 0.000 63.204 63.200 0.007 0.000 0.593 9 P HA -0.223 nan 4.420 nan 0.000 0.218 9 P C 1.302 178.616 177.300 0.024 0.000 1.154 9 P CA 1.675 64.784 63.100 0.015 0.000 0.872 9 P CB 0.054 31.766 31.700 0.019 0.000 0.790 10 E N -0.091 120.125 120.200 0.027 0.000 2.077 10 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 10 E C 2.268 178.888 176.600 0.033 0.000 0.989 10 E CA 1.045 57.466 56.400 0.036 0.000 0.800 10 E CB -0.461 29.259 29.700 0.032 0.000 0.746 10 E HN 0.234 nan 8.360 nan 0.000 0.452 11 Q N 1.326 121.139 119.800 0.022 0.000 2.084 11 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 11 Q C 2.042 178.048 176.000 0.011 0.000 0.978 11 Q CA 1.895 57.708 55.803 0.017 0.000 0.844 11 Q CB -0.388 28.357 28.738 0.011 0.000 0.898 11 Q HN 0.253 nan 8.270 nan 0.000 0.426 12 A N 0.435 123.256 122.820 0.002 0.000 1.883 12 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 12 A C 2.179 179.746 177.584 -0.027 0.000 1.186 12 A CA 1.835 53.861 52.037 -0.018 0.000 0.624 12 A CB -0.763 18.224 19.000 -0.022 0.000 0.822 12 A HN 0.603 nan 8.150 nan 0.000 0.444 13 M N -1.236 118.367 119.600 0.004 0.000 2.374 13 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 13 M C 2.185 178.543 176.300 0.097 0.000 1.067 13 M CA 1.607 56.931 55.300 0.040 0.000 1.103 13 M CB -0.089 32.575 32.600 0.107 0.000 1.402 13 M HN 0.490 nan 8.290 nan 0.000 0.444 14 R N 0.132 120.674 120.500 0.070 0.000 2.093 14 R HA -0.082 4.258 4.340 -0.000 0.000 0.224 14 R C 1.785 178.119 176.300 0.057 0.000 1.101 14 R CA 1.478 57.626 56.100 0.081 0.000 0.979 14 R CB -0.054 30.280 30.300 0.057 0.000 0.877 14 R HN 0.490 nan 8.270 nan 0.000 0.441 15 E N 0.363 120.575 120.200 0.019 0.000 2.072 15 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 15 E C 2.093 178.679 176.600 -0.022 0.000 0.985 15 E CA 0.953 57.351 56.400 -0.003 0.000 0.801 15 E CB -0.134 29.557 29.700 -0.016 0.000 0.750 15 E HN 0.376 nan 8.360 nan 0.000 0.452 16 R N 0.950 121.418 120.500 -0.052 0.000 2.081 16 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 16 R C 2.678 178.966 176.300 -0.019 0.000 1.131 16 R CA 1.424 57.452 56.100 -0.120 0.000 0.960 16 R CB -0.416 29.669 30.300 -0.357 0.000 0.856 16 R HN 0.054 nan 8.270 nan 0.000 0.436 17 S N 0.672 116.462 115.700 0.150 0.000 2.368 17 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 17 S C 1.863 176.444 174.600 -0.031 0.000 1.030 17 S CA 1.402 59.752 58.200 0.249 0.000 0.999 17 S CB -0.046 63.389 63.200 0.391 0.000 0.844 17 S HN 0.185 nan 8.310 nan 0.000 0.459 18 E N 1.096 121.302 120.200 0.010 0.000 2.077 18 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 18 E C 1.966 178.526 176.600 -0.067 0.000 0.989 18 E CA 0.972 57.361 56.400 -0.019 0.000 0.800 18 E CB -0.517 29.187 29.700 0.006 0.000 0.746 18 E HN 0.589 nan 8.360 nan 0.000 0.452 19 L N -0.496 120.683 121.223 -0.073 0.000 2.046 19 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 19 L C 2.111 178.910 176.870 -0.119 0.000 1.077 19 L CA 1.680 56.474 54.840 -0.078 0.000 0.747 19 L CB -0.299 41.721 42.059 -0.065 0.000 0.896 19 L HN 0.203 nan 8.230 nan 0.000 0.432 20 A N -0.385 122.304 122.820 -0.218 0.000 1.930 20 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 20 A C 2.426 179.802 177.584 -0.347 0.000 1.175 20 A CA 1.433 53.279 52.037 -0.318 0.000 0.627 20 A CB -0.595 18.051 19.000 -0.591 0.000 0.815 20 A HN 0.453 nan 8.150 nan 0.000 0.443 21 R N 0.204 120.466 120.500 -0.397 0.000 2.081 21 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 21 R C 2.010 178.270 176.300 -0.066 0.000 1.131 21 R CA 1.783 57.774 56.100 -0.182 0.000 0.960 21 R CB -0.224 30.023 30.300 -0.088 0.000 0.856 21 R HN 0.562 nan 8.270 nan 0.000 0.436 22 K N -0.965 119.397 120.400 -0.063 0.000 2.057 22 K HA -0.085 4.234 4.320 -0.000 0.000 0.207 22 K C 2.108 178.700 176.600 -0.015 0.000 1.049 22 K CA 1.370 57.641 56.287 -0.026 0.000 0.931 22 K CB -0.303 32.182 32.500 -0.025 0.000 0.714 22 K HN 0.295 nan 8.250 nan 0.000 0.440 23 G N 1.970 110.755 108.800 -0.024 0.000 2.418 23 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 23 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 23 G C 1.569 176.485 174.900 0.027 0.000 1.158 23 G CA 0.587 45.688 45.100 0.002 0.000 0.771 23 G HN 0.133 nan 8.290 nan 0.000 0.545 24 I N 1.392 121.978 120.570 0.027 0.000 2.286 24 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 24 I C 3.268 179.413 176.117 0.047 0.000 1.115 24 I CA 0.938 62.272 61.300 0.056 0.000 1.392 24 I CB -0.232 37.814 38.000 0.078 0.000 1.065 24 I HN 0.248 nan 8.210 nan 0.000 0.418 25 A N 1.825 124.665 122.820 0.033 0.000 1.933 25 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 25 A C 2.178 179.778 177.584 0.027 0.000 1.175 25 A CA 1.648 53.702 52.037 0.029 0.000 0.628 25 A CB -0.580 18.433 19.000 0.022 0.000 0.814 25 A HN 0.574 nan 8.150 nan 0.000 0.444 26 R N -0.711 119.804 120.500 0.026 0.000 2.335 26 R HA 0.547 4.887 4.340 -0.000 0.000 0.223 26 R C 0.481 176.803 176.300 0.036 0.000 0.940 26 R CA 0.584 56.699 56.100 0.025 0.000 1.086 26 R CB -0.384 29.927 30.300 0.019 0.000 1.073 26 R HN 0.303 nan 8.270 nan 0.000 0.504 27 A N 1.226 124.074 122.820 0.047 0.000 2.294 27 A HA 0.438 4.758 4.320 -0.000 0.000 0.330 27 A C -0.546 177.069 177.584 0.053 0.000 1.133 27 A CA -0.932 51.143 52.037 0.064 0.000 0.836 27 A CB 0.798 19.853 19.000 0.093 0.000 1.190 27 A HN 0.269 nan 8.150 nan 0.000 0.492 28 K N 0.651 121.087 120.400 0.059 0.000 2.336 28 K HA 0.303 4.623 4.320 -0.000 0.000 0.262 28 K C -0.070 176.550 176.600 0.033 0.000 0.992 28 K CA 0.124 56.437 56.287 0.044 0.000 0.927 28 K CB 0.380 32.910 32.500 0.050 0.000 0.956 28 K HN 0.594 nan 8.250 nan 0.000 0.495 29 S N 0.658 116.370 115.700 0.020 0.000 2.616 29 S HA 0.403 4.872 4.470 -0.000 0.000 0.277 29 S C -0.479 174.124 174.600 0.004 0.000 1.234 29 S CA -0.932 57.274 58.200 0.010 0.000 1.028 29 S CB 1.288 64.492 63.200 0.006 0.000 0.988 29 S HN 0.292 nan 8.310 nan 0.000 0.522 30 V N 2.261 122.172 119.914 -0.005 0.000 2.789 30 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 30 V C -0.737 175.366 176.094 0.016 0.000 1.073 30 V CA -0.672 61.629 62.300 0.002 0.000 0.921 30 V CB 1.981 33.784 31.823 -0.034 0.000 1.009 30 V HN 0.629 nan 8.190 nan 0.000 0.426 31 V N 2.292 122.228 119.914 0.036 0.000 2.709 31 V HA 0.908 5.027 4.120 -0.000 0.000 0.308 31 V C -0.186 175.934 176.094 0.043 0.000 1.062 31 V CA -0.384 61.931 62.300 0.025 0.000 0.901 31 V CB 2.085 33.893 31.823 -0.025 0.000 1.003 31 V HN 1.120 nan 8.190 nan 0.000 0.425 32 A N 5.357 128.184 122.820 0.011 0.000 2.356 32 A HA 0.979 5.299 4.320 -0.000 0.000 0.310 32 A C -1.377 176.135 177.584 -0.119 0.000 1.075 32 A CA -0.471 51.489 52.037 -0.129 0.000 0.746 32 A CB 1.349 20.251 19.000 -0.163 0.000 1.221 32 A HN 1.068 nan 8.150 nan 0.000 0.443 33 L N 0.063 121.190 121.223 -0.160 0.000 2.422 33 L HA 0.941 5.280 4.340 -0.000 0.000 0.264 33 L C 0.115 176.985 176.870 -0.001 0.000 0.984 33 L CA -1.127 53.668 54.840 -0.075 0.000 0.819 33 L CB 0.919 42.938 42.059 -0.066 0.000 1.330 33 L HN 0.839 nan 8.230 nan 0.000 0.410 34 A N 2.012 124.859 122.820 0.045 0.000 2.407 34 A HA 0.654 4.974 4.320 -0.000 0.000 0.248 34 A C -0.654 177.136 177.584 0.344 0.000 1.082 34 A CA 0.258 52.380 52.037 0.142 0.000 0.785 34 A CB -0.079 18.973 19.000 0.087 0.000 1.020 34 A HN 1.180 nan 8.150 nan 0.000 0.489 35 Y N -2.202 118.152 120.300 0.090 0.000 2.744 35 Y HA 0.607 5.157 4.550 -0.000 0.000 0.330 35 Y C 0.942 176.876 175.900 0.056 0.000 1.263 35 Y CA -0.411 57.749 58.100 0.100 0.000 1.065 35 Y CB 0.738 39.240 38.460 0.070 0.000 1.306 35 Y HN 0.719 nan 8.280 nan 0.000 0.459 36 A N 1.047 123.749 122.820 -0.197 0.000 1.908 36 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 36 A C 1.983 179.243 177.584 -0.541 0.000 1.181 36 A CA 2.438 54.310 52.037 -0.275 0.000 0.627 36 A CB -1.762 17.190 19.000 -0.081 0.000 0.818 36 A HN 1.256 nan 8.150 nan 0.000 0.445 37 G N -1.937 106.163 108.800 -1.166 0.000 2.408 37 G HA2 0.332 4.292 3.960 -0.000 0.000 0.217 37 G HA3 0.332 4.292 3.960 -0.000 0.000 0.217 37 G C 0.931 175.425 174.900 -0.677 0.000 1.150 37 G CA 1.196 45.758 45.100 -0.898 0.000 0.776 37 G HN 1.534 nan 8.290 nan 0.000 0.542 38 G N -1.745 106.507 108.800 -0.913 0.000 2.480 38 G HA2 0.269 4.229 3.960 -0.000 0.000 0.109 38 G HA3 0.269 4.229 3.960 -0.000 0.000 0.109 38 G C -1.371 173.503 174.900 -0.042 0.000 1.172 38 G CA -0.001 44.943 45.100 -0.261 0.000 1.091 38 G HN 0.562 nan 8.290 nan 0.000 0.464 39 V N 0.934 120.923 119.914 0.125 0.000 2.630 39 V HA 0.779 4.899 4.120 -0.000 0.000 0.305 39 V C -0.489 175.638 176.094 0.055 0.000 1.046 39 V CA -0.587 61.750 62.300 0.062 0.000 0.934 39 V CB 1.577 33.287 31.823 -0.188 0.000 1.003 39 V HN 0.919 nan 8.190 nan 0.000 0.451 40 L N 3.791 124.926 121.223 -0.147 0.000 2.362 40 L HA 0.702 5.042 4.340 -0.000 0.000 0.275 40 L C -1.393 175.278 176.870 -0.333 0.000 0.998 40 L CA 0.084 54.786 54.840 -0.230 0.000 0.820 40 L CB 1.392 43.249 42.059 -0.336 0.000 1.270 40 L HN 0.436 nan 8.230 nan 0.000 0.415 41 F N 4.709 124.654 119.950 -0.009 0.000 2.444 41 F HA 0.719 5.246 4.527 -0.000 0.000 0.342 41 F C -0.332 175.458 175.800 -0.017 0.000 1.121 41 F CA -0.644 57.360 58.000 0.007 0.000 0.997 41 F CB 2.117 41.152 39.000 0.059 0.000 1.130 41 F HN 0.153 nan 8.300 nan 0.000 0.454 42 V N 2.943 122.952 119.914 0.159 0.000 2.612 42 V HA 0.858 4.978 4.120 -0.000 0.000 0.301 42 V C -0.710 175.425 176.094 0.068 0.000 1.059 42 V CA -0.806 61.540 62.300 0.077 0.000 0.886 42 V CB 1.536 33.367 31.823 0.013 0.000 1.007 42 V HN 0.904 nan 8.190 nan 0.000 0.426 43 A N 2.938 125.793 122.820 0.059 0.000 2.498 43 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 43 A C -0.454 177.151 177.584 0.035 0.000 1.075 43 A CA -0.622 51.440 52.037 0.042 0.000 0.714 43 A CB 1.669 20.692 19.000 0.039 0.000 1.299 43 A HN 0.815 nan 8.150 nan 0.000 0.407 44 E N 1.814 122.031 120.200 0.029 0.000 1.814 44 E HA 0.116 4.466 4.350 -0.000 0.000 0.264 44 E C -0.893 175.730 176.600 0.038 0.000 1.179 44 E CA -0.146 56.270 56.400 0.027 0.000 0.972 44 E CB 0.048 29.760 29.700 0.020 0.000 1.077 44 E HN 0.473 nan 8.360 nan 0.000 0.417 45 N N 5.626 124.351 118.700 0.041 0.000 2.540 45 N HA 0.194 4.934 4.740 -0.000 0.000 0.275 45 N C -1.990 173.540 175.510 0.033 0.000 1.053 45 N CA -2.107 50.972 53.050 0.049 0.000 0.876 45 N CB 1.749 40.279 38.487 0.071 0.000 1.284 45 N HN 0.201 nan 8.380 nan 0.000 0.518 46 P HA -0.068 nan 4.420 nan 0.000 0.217 46 P C 0.462 177.766 177.300 0.007 0.000 1.151 46 P CA 0.502 63.609 63.100 0.012 0.000 0.828 46 P CB 0.205 31.908 31.700 0.005 0.000 0.788 47 S N -0.033 115.668 115.700 0.001 0.000 2.546 47 S HA 0.008 4.478 4.470 -0.000 0.000 0.290 47 S C 1.524 176.123 174.600 -0.001 0.000 1.290 47 S CA -0.354 57.837 58.200 -0.015 0.000 1.069 47 S CB 0.271 63.444 63.200 -0.046 0.000 0.846 47 S HN 0.046 nan 8.310 nan 0.000 0.495 48 R N 2.935 123.431 120.500 -0.007 0.000 2.066 48 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 48 R C 2.237 178.544 176.300 0.011 0.000 1.131 48 R CA 1.646 57.748 56.100 0.004 0.000 0.955 48 R CB -0.547 29.753 30.300 -0.001 0.000 0.851 48 R HN 0.774 nan 8.270 nan 0.000 0.432 49 S N -0.047 115.648 115.700 -0.007 0.000 2.505 49 S HA 0.221 4.691 4.470 -0.000 0.000 0.216 49 S C 0.693 175.293 174.600 0.001 0.000 1.018 49 S CA -0.461 57.739 58.200 0.000 0.000 0.911 49 S CB 0.299 63.490 63.200 -0.015 0.000 0.818 49 S HN 0.028 nan 8.310 nan 0.000 0.497 50 L N 2.205 123.400 121.223 -0.046 0.000 2.282 50 L HA 0.542 4.881 4.340 -0.000 0.000 0.288 50 L C -0.502 176.440 176.870 0.121 0.000 1.033 50 L CA -0.427 54.366 54.840 -0.079 0.000 0.807 50 L CB 1.462 43.254 42.059 -0.444 0.000 1.209 50 L HN 0.190 nan 8.230 nan 0.000 0.423 51 Q N 2.065 122.054 119.800 0.314 0.000 2.309 51 Q HA 0.327 4.667 4.340 -0.000 0.000 0.264 51 Q C -0.183 176.097 176.000 0.466 0.000 1.008 51 Q CA -0.552 55.442 55.803 0.319 0.000 0.853 51 Q CB 2.609 31.490 28.738 0.238 0.000 1.314 51 Q HN 0.391 nan 8.270 nan 0.000 0.448 52 K N 1.102 121.687 120.400 0.308 0.000 2.358 52 K HA 0.324 4.644 4.320 -0.000 0.000 0.200 52 K C -0.253 176.359 176.600 0.020 0.000 1.030 52 K CA 0.276 56.654 56.287 0.151 0.000 1.097 52 K CB 0.745 33.248 32.500 0.005 0.000 0.862 52 K HN 0.446 nan 8.250 nan 0.000 0.534 53 I N 0.318 120.946 120.570 0.097 0.000 2.498 53 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 53 I C -0.632 175.556 176.117 0.119 0.000 1.032 53 I CA -0.753 60.558 61.300 0.019 0.000 1.073 53 I CB 2.112 40.123 38.000 0.018 0.000 1.251 53 I HN -0.144 nan 8.210 nan 0.000 0.426 54 S N 4.386 120.090 115.700 0.006 0.000 2.570 54 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 54 S C -1.153 173.010 174.600 -0.729 0.000 1.149 54 S CA -0.706 57.320 58.200 -0.291 0.000 0.837 54 S CB 1.916 65.026 63.200 -0.149 0.000 1.124 54 S HN 0.698 nan 8.310 nan 0.000 0.465 55 E N 2.275 121.759 120.200 -1.194 0.000 2.366 55 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 55 E C -0.032 176.392 176.600 -0.292 0.000 1.051 55 E CA -0.378 55.496 56.400 -0.877 0.000 0.884 55 E CB 0.620 29.871 29.700 -0.748 0.000 1.006 55 E HN 0.677 nan 8.360 nan 0.000 0.417 56 L N 2.976 124.162 121.223 -0.061 0.000 2.519 56 L HA 0.276 4.616 4.340 -0.000 0.000 0.194 56 L C 0.009 177.007 176.870 0.213 0.000 1.072 56 L CA -0.033 54.849 54.840 0.070 0.000 0.845 56 L CB 0.437 42.598 42.059 0.170 0.000 1.138 56 L HN 0.608 nan 8.230 nan 0.000 0.487 57 Y N -0.742 119.586 120.300 0.046 0.000 2.840 57 Y HA 0.149 4.699 4.550 -0.000 0.000 0.324 57 Y C 0.455 176.407 175.900 0.086 0.000 1.378 57 Y CA -1.042 57.097 58.100 0.065 0.000 1.077 57 Y CB 0.712 39.225 38.460 0.088 0.000 1.361 57 Y HN -0.078 nan 8.280 nan 0.000 0.459 58 D N 0.340 120.655 120.400 -0.141 0.000 2.204 58 D HA -0.188 4.452 4.640 -0.000 0.000 0.189 58 D C 0.928 177.285 176.300 0.095 0.000 1.006 58 D CA 1.940 55.920 54.000 -0.033 0.000 0.855 58 D CB 0.122 40.925 40.800 0.006 0.000 0.946 58 D HN 0.324 nan 8.370 nan 0.000 0.448 59 R N -0.268 120.308 120.500 0.127 0.000 2.577 59 R HA 0.287 4.627 4.340 -0.000 0.000 0.344 59 R C -0.499 175.900 176.300 0.165 0.000 1.037 59 R CA -0.148 56.004 56.100 0.087 0.000 1.102 59 R CB 0.750 30.983 30.300 -0.113 0.000 1.313 59 R HN 0.033 nan 8.270 nan 0.000 0.561 60 V N 0.285 120.337 119.914 0.230 0.000 2.487 60 V HA 0.695 4.815 4.120 -0.000 0.000 0.298 60 V C 0.444 176.711 176.094 0.288 0.000 1.028 60 V CA -0.951 61.507 62.300 0.264 0.000 0.860 60 V CB 1.891 33.869 31.823 0.260 0.000 0.991 60 V HN 0.305 nan 8.190 nan 0.000 0.427 61 G N 2.654 111.675 108.800 0.370 0.000 2.489 61 G HA2 0.759 4.719 3.960 -0.000 0.000 0.327 61 G HA3 0.759 4.719 3.960 -0.000 0.000 0.327 61 G C -1.689 173.381 174.900 0.282 0.000 1.189 61 G CA -0.566 44.750 45.100 0.360 0.000 0.962 61 G HN 0.571 nan 8.290 nan 0.000 0.486 62 F N 0.552 120.387 119.950 -0.191 0.000 2.565 62 F HA 0.747 5.274 4.527 -0.000 0.000 0.313 62 F C -0.337 175.188 175.800 -0.459 0.000 1.091 62 F CA -0.736 57.138 58.000 -0.210 0.000 0.915 62 F CB 2.157 41.088 39.000 -0.116 0.000 1.208 62 F HN 0.775 nan 8.300 nan 0.000 0.453 63 A N 3.852 126.143 122.820 -0.881 0.000 2.515 63 A HA 0.982 5.302 4.320 -0.000 0.000 0.298 63 A C -1.765 175.237 177.584 -0.970 0.000 1.059 63 A CA -0.131 51.471 52.037 -0.725 0.000 0.698 63 A CB 1.424 20.232 19.000 -0.319 0.000 1.289 63 A HN 1.685 nan 8.150 nan 0.000 0.404 64 A N 0.079 122.405 122.820 -0.823 0.000 2.609 64 A HA 1.010 5.330 4.320 -0.000 0.000 0.291 64 A C -0.574 176.560 177.584 -0.749 0.000 1.096 64 A CA -0.021 51.490 52.037 -0.876 0.000 0.684 64 A CB 1.280 19.595 19.000 -1.140 0.000 1.282 64 A HN 2.613 nan 8.150 nan 0.000 0.412 65 A N -0.339 122.200 122.820 -0.467 0.000 2.475 65 A HA 1.029 5.349 4.320 -0.000 0.000 0.301 65 A C 0.283 177.898 177.584 0.051 0.000 1.059 65 A CA 0.289 52.216 52.037 -0.183 0.000 0.710 65 A CB 1.225 20.177 19.000 -0.080 0.000 1.288 65 A HN 2.891 nan 8.150 nan 0.000 0.408 66 G N 0.606 109.547 108.800 0.235 0.000 2.265 66 G HA2 0.122 4.082 3.960 -0.000 0.000 0.246 66 G HA3 0.122 4.082 3.960 -0.000 0.000 0.246 66 G C -0.605 174.505 174.900 0.350 0.000 1.299 66 G CA -0.312 44.954 45.100 0.276 0.000 1.117 66 G HN 0.851 nan 8.290 nan 0.000 0.485 67 K N 0.648 121.170 120.400 0.203 0.000 2.349 67 K HA 0.380 4.700 4.320 -0.000 0.000 0.289 67 K C 1.291 177.768 176.600 -0.205 0.000 1.064 67 K CA -0.294 56.019 56.287 0.043 0.000 0.947 67 K CB 0.243 32.717 32.500 -0.044 0.000 1.007 67 K HN 0.441 nan 8.250 nan 0.000 0.478 68 F N 5.564 125.230 119.950 -0.474 0.000 2.043 68 F HA -0.371 4.156 4.527 -0.000 0.000 0.297 68 F C 1.711 176.980 175.800 -0.885 0.000 1.118 68 F CA 2.748 60.097 58.000 -1.085 0.000 1.202 68 F CB -0.404 38.309 39.000 -0.477 0.000 0.965 68 F HN 0.834 nan 8.300 nan 0.000 0.482 69 N N -0.667 117.803 118.700 -0.383 0.000 2.272 69 N HA -0.223 4.517 4.740 -0.000 0.000 0.185 69 N C 1.487 176.734 175.510 -0.439 0.000 1.014 69 N CA 1.764 54.593 53.050 -0.368 0.000 0.870 69 N CB -0.591 37.822 38.487 -0.123 0.000 0.975 69 N HN 0.560 nan 8.380 nan 0.000 0.433 70 E N -0.364 119.554 120.200 -0.469 0.000 2.086 70 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 70 E C 1.373 177.919 176.600 -0.089 0.000 0.975 70 E CA 1.070 57.195 56.400 -0.459 0.000 0.813 70 E CB -0.143 29.122 29.700 -0.725 0.000 0.768 70 E HN 0.690 nan 8.360 nan 0.000 0.457 71 F N 0.393 120.304 119.950 -0.065 0.000 2.615 71 F HA 0.157 4.684 4.527 -0.000 0.000 0.297 71 F C 1.508 177.297 175.800 -0.019 0.000 1.124 71 F CA 0.598 58.635 58.000 0.062 0.000 1.451 71 F CB -0.444 38.609 39.000 0.088 0.000 1.103 71 F HN -0.137 nan 8.300 nan 0.000 0.569 72 D N 0.488 120.662 120.400 -0.376 0.000 2.149 72 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 72 D C 2.045 178.246 176.300 -0.165 0.000 0.972 72 D CA 1.166 54.940 54.000 -0.378 0.000 0.835 72 D CB -0.289 39.958 40.800 -0.922 0.000 0.966 72 D HN 0.168 nan 8.370 nan 0.000 0.476 73 N N -0.022 118.610 118.700 -0.113 0.000 2.043 73 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 73 N C 2.014 177.584 175.510 0.099 0.000 1.037 73 N CA 0.923 53.985 53.050 0.020 0.000 0.851 73 N CB -0.209 38.350 38.487 0.121 0.000 1.027 73 N HN 0.296 nan 8.380 nan 0.000 0.422 74 L N 0.826 122.174 121.223 0.210 0.000 2.083 74 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 74 L C 2.723 179.717 176.870 0.207 0.000 1.083 74 L CA 0.840 55.865 54.840 0.308 0.000 0.752 74 L CB -0.377 41.920 42.059 0.398 0.000 0.899 74 L HN 0.197 nan 8.230 nan 0.000 0.433 75 R N 0.553 120.988 120.500 -0.107 0.000 2.080 75 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 75 R C 2.502 178.651 176.300 -0.252 0.000 1.137 75 R CA 1.606 57.340 56.100 -0.610 0.000 0.943 75 R CB -0.088 29.782 30.300 -0.717 0.000 0.846 75 R HN 0.271 nan 8.270 nan 0.000 0.431 76 R N -0.754 119.668 120.500 -0.129 0.000 2.081 76 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 76 R C 2.399 178.685 176.300 -0.023 0.000 1.131 76 R CA 1.402 57.461 56.100 -0.069 0.000 0.960 76 R CB -0.581 29.692 30.300 -0.044 0.000 0.856 76 R HN 0.407 nan 8.270 nan 0.000 0.436 77 G N 0.002 108.809 108.800 0.012 0.000 2.432 77 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 77 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 77 G C 1.447 176.346 174.900 -0.001 0.000 1.135 77 G CA 0.845 45.958 45.100 0.022 0.000 0.767 77 G HN 0.465 nan 8.290 nan 0.000 0.550 78 G N 0.970 109.762 108.800 -0.013 0.000 2.394 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 1.751 176.673 174.900 0.037 0.000 1.165 78 G CA 0.659 45.718 45.100 -0.068 0.000 0.784 78 G HN 0.429 nan 8.290 nan 0.000 0.535 79 I N 0.307 120.883 120.570 0.009 0.000 2.286 79 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 79 I C 2.826 178.973 176.117 0.050 0.000 1.115 79 I CA 1.336 62.656 61.300 0.032 0.000 1.392 79 I CB -0.120 37.870 38.000 -0.018 0.000 1.065 79 I HN 0.190 nan 8.210 nan 0.000 0.418 80 Q N 1.024 120.845 119.800 0.036 0.000 2.050 80 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 80 Q C 2.074 178.094 176.000 0.034 0.000 0.980 80 Q CA 2.027 57.848 55.803 0.030 0.000 0.840 80 Q CB -0.578 28.178 28.738 0.029 0.000 0.898 80 Q HN 0.485 nan 8.270 nan 0.000 0.424 81 F N 0.205 120.107 119.950 -0.080 0.000 2.102 81 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 81 F C 1.935 177.673 175.800 -0.104 0.000 1.105 81 F CA 1.744 59.684 58.000 -0.099 0.000 1.239 81 F CB -0.737 38.165 39.000 -0.164 0.000 0.991 81 F HN 0.154 nan 8.300 nan 0.000 0.474 82 A N 0.220 123.033 122.820 -0.013 0.000 1.865 82 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 82 A C 2.033 179.453 177.584 -0.274 0.000 1.191 82 A CA 2.070 53.973 52.037 -0.223 0.000 0.623 82 A CB -1.204 17.749 19.000 -0.079 0.000 0.826 82 A HN 0.465 nan 8.150 nan 0.000 0.444 83 D N -0.665 119.744 120.400 0.016 0.000 2.149 83 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 83 D C 2.021 178.341 176.300 0.034 0.000 0.990 83 D CA 1.854 55.937 54.000 0.137 0.000 0.839 83 D CB -0.651 40.219 40.800 0.116 0.000 0.948 83 D HN 0.420 nan 8.370 nan 0.000 0.460 84 T N 0.958 115.467 114.554 -0.075 0.000 2.777 84 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 84 T C 1.959 176.596 174.700 -0.105 0.000 1.040 84 T CA 0.732 62.784 62.100 -0.079 0.000 1.141 84 T CB 0.170 68.955 68.868 -0.138 0.000 0.868 84 T HN 0.006 nan 8.240 nan 0.000 0.444 85 R N 0.773 121.107 120.500 -0.277 0.000 2.073 85 R HA 0.034 4.374 4.340 -0.000 0.000 0.234 85 R C 2.823 179.115 176.300 -0.013 0.000 1.134 85 R CA 1.503 57.493 56.100 -0.183 0.000 0.952 85 R CB -1.363 28.693 30.300 -0.406 0.000 0.850 85 R HN 0.496 nan 8.270 nan 0.000 0.433 86 G N -0.431 108.324 108.800 -0.074 0.000 2.442 86 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 86 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 86 G C 1.448 176.427 174.900 0.131 0.000 1.141 86 G CA 0.729 45.877 45.100 0.081 0.000 0.763 86 G HN 0.367 nan 8.290 nan 0.000 0.554 87 Y N 1.774 122.076 120.300 0.002 0.000 2.263 87 Y HA 0.206 4.756 4.550 -0.000 0.000 0.292 87 Y C 2.833 178.666 175.900 -0.112 0.000 1.130 87 Y CA 0.928 59.010 58.100 -0.031 0.000 1.179 87 Y CB -0.246 38.191 38.460 -0.038 0.000 0.998 87 Y HN 0.230 nan 8.280 nan 0.000 0.532 88 A N -1.394 121.286 122.820 -0.234 0.000 2.014 88 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 88 A C 0.880 177.968 177.584 -0.827 0.000 1.163 88 A CA 1.422 53.134 52.037 -0.543 0.000 0.652 88 A CB -0.546 18.125 19.000 -0.548 0.000 0.808 88 A HN 0.550 nan 8.150 nan 0.000 0.449 89 Y N -1.821 118.394 120.300 -0.141 0.000 2.641 89 Y HA 0.503 5.053 4.550 -0.000 0.000 0.108 89 Y C 0.160 176.005 175.900 -0.092 0.000 0.887 89 Y CA -0.269 57.765 58.100 -0.109 0.000 1.812 89 Y CB 0.103 38.511 38.460 -0.087 0.000 1.148 89 Y HN 0.209 nan 8.280 nan 0.000 0.271 90 D N -1.607 118.886 120.400 0.155 0.000 2.596 90 D HA 0.352 4.992 4.640 -0.000 0.000 0.234 90 D C 0.322 176.702 176.300 0.133 0.000 1.181 90 D CA -0.511 53.544 54.000 0.091 0.000 0.856 90 D CB 1.509 42.347 40.800 0.064 0.000 1.498 90 D HN 0.150 nan 8.370 nan 0.000 0.446 91 R N 0.585 121.192 120.500 0.179 0.000 2.103 91 R HA -0.093 4.247 4.340 -0.000 0.000 0.242 91 R C 1.581 178.064 176.300 0.305 0.000 1.142 91 R CA 1.128 57.425 56.100 0.329 0.000 0.960 91 R CB -0.131 30.339 30.300 0.283 0.000 0.858 91 R HN 0.351 nan 8.270 nan 0.000 0.439 92 R N 0.504 121.105 120.500 0.169 0.000 2.357 92 R HA -0.052 4.288 4.340 -0.000 0.000 0.202 92 R C 0.821 177.181 176.300 0.101 0.000 1.047 92 R CA 0.564 56.733 56.100 0.114 0.000 1.034 92 R CB 0.087 30.360 30.300 -0.045 0.000 0.875 92 R HN 0.290 nan 8.270 nan 0.000 0.473 93 D N -0.129 120.317 120.400 0.076 0.000 2.354 93 D HA 0.003 4.643 4.640 -0.000 0.000 0.209 93 D C 0.055 176.347 176.300 -0.013 0.000 1.015 93 D CA 0.435 54.442 54.000 0.012 0.000 0.867 93 D CB 0.573 41.360 40.800 -0.022 0.000 0.933 93 D HN -0.060 nan 8.370 nan 0.000 0.520 94 V N 1.713 121.622 119.914 -0.009 0.000 2.530 94 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 94 V C 0.724 176.839 176.094 0.036 0.000 1.048 94 V CA -0.005 62.236 62.300 -0.097 0.000 0.997 94 V CB 1.365 32.904 31.823 -0.473 0.000 0.987 94 V HN 0.149 nan 8.190 nan 0.000 0.477 95 T N 0.960 115.536 114.554 0.036 0.000 2.896 95 T HA 0.547 4.897 4.350 -0.000 0.000 0.297 95 T C 1.071 175.805 174.700 0.057 0.000 1.108 95 T CA 0.001 62.145 62.100 0.073 0.000 1.004 95 T CB 1.794 70.698 68.868 0.060 0.000 1.159 95 T HN 0.660 nan 8.240 nan 0.000 0.499 96 G N 0.378 109.232 108.800 0.090 0.000 2.422 96 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 96 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 96 G C 1.402 176.211 174.900 -0.152 0.000 1.146 96 G CA 0.789 45.938 45.100 0.080 0.000 0.769 96 G HN 0.876 nan 8.290 nan 0.000 0.547 97 R N 0.168 120.556 120.500 -0.188 0.000 2.083 97 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 97 R C 2.685 178.806 176.300 -0.298 0.000 1.137 97 R CA 1.853 57.703 56.100 -0.416 0.000 0.951 97 R CB -0.333 29.879 30.300 -0.146 0.000 0.851 97 R HN 0.461 nan 8.270 nan 0.000 0.434 98 Q N 0.204 119.920 119.800 -0.140 0.000 2.061 98 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 98 Q C 2.329 178.199 176.000 -0.218 0.000 0.984 98 Q CA 1.750 57.492 55.803 -0.102 0.000 0.846 98 Q CB -0.151 28.622 28.738 0.058 0.000 0.902 98 Q HN 0.372 nan 8.270 nan 0.000 0.421 99 L N 0.167 121.291 121.223 -0.165 0.000 2.046 99 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 99 L C 2.517 179.264 176.870 -0.204 0.000 1.077 99 L CA 1.056 55.749 54.840 -0.245 0.000 0.747 99 L CB -0.562 41.490 42.059 -0.012 0.000 0.896 99 L HN 0.220 nan 8.230 nan 0.000 0.432 100 A N -0.077 122.647 122.820 -0.159 0.000 1.877 100 A HA -0.262 4.057 4.320 -0.000 0.000 0.216 100 A C 2.176 179.679 177.584 -0.135 0.000 1.186 100 A CA 2.039 54.009 52.037 -0.112 0.000 0.620 100 A CB -0.743 17.972 19.000 -0.476 0.000 0.822 100 A HN 0.462 nan 8.150 nan 0.000 0.443 101 N N 0.332 118.892 118.700 -0.234 0.000 2.069 101 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 101 N C 1.725 177.097 175.510 -0.229 0.000 1.031 101 N CA 1.902 54.834 53.050 -0.198 0.000 0.852 101 N CB -0.377 37.995 38.487 -0.192 0.000 1.018 101 N HN 0.220 nan 8.380 nan 0.000 0.423 102 V N 0.484 120.161 119.914 -0.395 0.000 2.343 102 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 102 V C 1.918 177.802 176.094 -0.350 0.000 1.051 102 V CA 1.407 63.387 62.300 -0.534 0.000 1.036 102 V CB -0.840 30.317 31.823 -1.109 0.000 0.654 102 V HN 0.246 nan 8.190 nan 0.000 0.451 103 Y N 0.760 120.936 120.300 -0.207 0.000 2.181 103 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 103 Y C 2.537 178.377 175.900 -0.100 0.000 1.146 103 Y CA 1.028 59.063 58.100 -0.109 0.000 1.164 103 Y CB -1.138 37.296 38.460 -0.042 0.000 0.982 103 Y HN 0.184 nan 8.280 nan 0.000 0.515 104 A N -0.252 122.594 122.820 0.043 0.000 1.883 104 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 104 A C 2.248 179.807 177.584 -0.041 0.000 1.186 104 A CA 2.041 54.067 52.037 -0.018 0.000 0.624 104 A CB -0.877 18.094 19.000 -0.048 0.000 0.822 104 A HN 0.533 nan 8.150 nan 0.000 0.444 105 Q N -0.986 118.774 119.800 -0.067 0.000 2.119 105 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 105 Q C 2.038 178.007 176.000 -0.051 0.000 0.972 105 Q CA 1.933 57.697 55.803 -0.066 0.000 0.847 105 Q CB -0.206 28.477 28.738 -0.090 0.000 0.903 105 Q HN 0.660 nan 8.270 nan 0.000 0.433 106 T N 1.359 115.880 114.554 -0.055 0.000 2.701 106 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 106 T C 1.860 176.538 174.700 -0.036 0.000 1.040 106 T CA 1.106 63.179 62.100 -0.045 0.000 1.147 106 T CB -0.253 68.597 68.868 -0.030 0.000 0.865 106 T HN 0.224 nan 8.240 nan 0.000 0.426 107 L N 0.785 122.006 121.223 -0.003 0.000 2.083 107 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 107 L C 2.981 179.871 176.870 0.033 0.000 1.083 107 L CA 1.226 56.067 54.840 0.001 0.000 0.752 107 L CB -0.936 41.139 42.059 0.028 0.000 0.899 107 L HN 0.387 nan 8.230 nan 0.000 0.433 108 G N -0.838 107.962 108.800 -0.001 0.000 2.440 108 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 108 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 108 G C 1.564 176.515 174.900 0.084 0.000 1.154 108 G CA 1.409 46.519 45.100 0.015 0.000 0.767 108 G HN 0.297 nan 8.290 nan 0.000 0.552 109 T N 1.222 115.798 114.554 0.037 0.000 2.737 109 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 109 T C 2.409 177.135 174.700 0.044 0.000 1.038 109 T CA 0.963 63.083 62.100 0.034 0.000 1.144 109 T CB -0.146 68.720 68.868 -0.003 0.000 0.866 109 T HN 0.249 nan 8.240 nan 0.000 0.434 110 I N 0.397 120.974 120.570 0.011 0.000 2.127 110 I HA -0.167 4.003 4.170 -0.000 0.000 0.241 110 I C 2.125 178.300 176.117 0.096 0.000 1.075 110 I CA 1.432 62.723 61.300 -0.015 0.000 1.334 110 I CB -0.423 37.453 38.000 -0.207 0.000 1.040 110 I HN 0.130 nan 8.210 nan 0.000 0.405 111 F N 1.400 121.361 119.950 0.018 0.000 2.154 111 F HA -0.287 4.240 4.527 -0.000 0.000 0.301 111 F C 2.449 178.281 175.800 0.054 0.000 1.087 111 F CA 2.087 60.131 58.000 0.073 0.000 1.274 111 F CB -0.382 38.675 39.000 0.094 0.000 1.009 111 F HN -0.016 nan 8.300 nan 0.000 0.485 112 T N -0.616 114.047 114.554 0.180 0.000 2.781 112 T HA -0.072 4.278 4.350 -0.000 0.000 0.252 112 T C 1.512 176.215 174.700 0.005 0.000 1.039 112 T CA 1.489 63.637 62.100 0.079 0.000 1.147 112 T CB -0.127 68.812 68.868 0.118 0.000 0.865 112 T HN 0.296 nan 8.240 nan 0.000 0.423 113 E N 0.511 120.722 120.200 0.017 0.000 2.481 113 E HA 0.152 4.502 4.350 -0.000 0.000 0.198 113 E C 0.690 177.290 176.600 -0.000 0.000 1.027 113 E CA -0.041 56.361 56.400 0.004 0.000 0.900 113 E CB 0.437 30.143 29.700 0.010 0.000 0.993 113 E HN 0.516 nan 8.360 nan 0.000 0.482 114 Q N -0.050 119.752 119.800 0.003 0.000 2.171 114 Q HA 0.392 4.732 4.340 -0.000 0.000 0.217 114 Q C 1.112 177.115 176.000 0.004 0.000 0.995 114 Q CA -0.031 55.783 55.803 0.017 0.000 0.979 114 Q CB 0.886 29.655 28.738 0.051 0.000 1.152 114 Q HN 0.067 nan 8.270 nan 0.000 0.525 115 A N 0.624 123.455 122.820 0.019 0.000 1.898 115 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 115 A C 0.822 178.403 177.584 -0.006 0.000 1.181 115 A CA 1.470 53.508 52.037 0.003 0.000 0.620 115 A CB 0.097 19.103 19.000 0.011 0.000 0.819 115 A HN 0.544 nan 8.150 nan 0.000 0.442 116 K N -0.604 119.810 120.400 0.023 0.000 2.435 116 K HA 0.486 4.806 4.320 -0.000 0.000 0.251 116 K C -3.189 173.457 176.600 0.076 0.000 0.954 116 K CA -2.302 53.995 56.287 0.017 0.000 0.820 116 K CB 2.176 34.689 32.500 0.021 0.000 1.292 116 K HN -0.038 nan 8.250 nan 0.000 0.436 117 P HA 0.126 nan 4.420 nan 0.000 0.276 117 P C -1.100 176.397 177.300 0.328 0.000 1.261 117 P CA -0.326 62.886 63.100 0.187 0.000 0.800 117 P CB 0.324 32.108 31.700 0.141 0.000 1.066 118 Y N 0.073 120.463 120.300 0.150 0.000 2.316 118 Y HA 0.124 4.674 4.550 -0.000 0.000 0.331 118 Y C 1.213 177.193 175.900 0.134 0.000 1.083 118 Y CA -0.157 58.019 58.100 0.127 0.000 1.206 118 Y CB 0.327 38.876 38.460 0.148 0.000 1.195 118 Y HN 0.333 nan 8.280 nan 0.000 0.497 119 E N 3.364 123.650 120.200 0.145 0.000 2.110 119 E HA 0.327 4.677 4.350 -0.000 0.000 0.300 119 E C -0.842 175.856 176.600 0.164 0.000 1.278 119 E CA -0.296 56.165 56.400 0.102 0.000 1.365 119 E CB 0.032 29.751 29.700 0.033 0.000 1.283 119 E HN 0.407 nan 8.360 nan 0.000 0.490 120 V N -1.659 118.400 119.914 0.242 0.000 3.159 120 V HA 0.600 4.720 4.120 -0.000 0.000 0.308 120 V C -0.900 175.305 176.094 0.184 0.000 1.190 120 V CA -1.040 61.399 62.300 0.232 0.000 1.037 120 V CB 2.441 34.444 31.823 0.301 0.000 1.060 120 V HN 0.259 nan 8.190 nan 0.000 0.437 121 E N 1.347 121.589 120.200 0.069 0.000 2.278 121 E HA 0.694 5.044 4.350 -0.000 0.000 0.272 121 E C -1.796 174.714 176.600 -0.150 0.000 0.890 121 E CA -0.683 55.715 56.400 -0.003 0.000 0.770 121 E CB 2.070 31.780 29.700 0.016 0.000 1.212 121 E HN 0.833 nan 8.360 nan 0.000 0.415 122 L N 2.398 123.502 121.223 -0.199 0.000 2.319 122 L HA 0.711 5.051 4.340 -0.000 0.000 0.267 122 L C -0.620 176.076 176.870 -0.290 0.000 1.011 122 L CA -1.239 53.367 54.840 -0.390 0.000 0.818 122 L CB 1.970 43.720 42.059 -0.515 0.000 1.316 122 L HN 0.576 nan 8.230 nan 0.000 0.432 123 C N 2.062 121.144 119.300 -0.364 0.000 2.397 123 C HA 0.760 5.220 4.460 -0.000 0.000 0.325 123 C C -0.534 174.430 174.990 -0.044 0.000 1.201 123 C CA -0.354 58.592 59.018 -0.120 0.000 1.377 123 C CB 0.972 28.706 27.740 -0.009 0.000 2.038 123 C HN 0.550 nan 8.230 nan 0.000 0.457 124 V N 5.800 125.798 119.914 0.140 0.000 2.417 124 V HA 0.841 4.960 4.120 -0.000 0.000 0.291 124 V C 0.548 176.860 176.094 0.364 0.000 1.024 124 V CA 0.054 62.517 62.300 0.272 0.000 0.861 124 V CB 1.397 33.395 31.823 0.292 0.000 0.985 124 V HN 1.172 nan 8.190 nan 0.000 0.436 125 A N 4.185 127.249 122.820 0.405 0.000 2.413 125 A HA 0.932 5.252 4.320 -0.000 0.000 0.307 125 A C -0.714 177.051 177.584 0.303 0.000 1.087 125 A CA -0.625 51.613 52.037 0.336 0.000 0.750 125 A CB 1.844 21.034 19.000 0.317 0.000 1.296 125 A HN 0.837 nan 8.150 nan 0.000 0.423 126 E N 0.376 120.703 120.200 0.212 0.000 2.321 126 E HA 0.571 4.920 4.350 -0.000 0.000 0.278 126 E C -1.294 175.361 176.600 0.092 0.000 0.902 126 E CA -0.707 55.793 56.400 0.168 0.000 0.758 126 E CB 2.140 31.945 29.700 0.176 0.000 1.213 126 E HN 0.939 nan 8.360 nan 0.000 0.426 127 V N 0.453 120.404 119.914 0.062 0.000 3.103 127 V HA 0.947 5.067 4.120 -0.000 0.000 0.318 127 V C 0.256 176.333 176.094 -0.027 0.000 1.114 127 V CA -0.465 61.846 62.300 0.019 0.000 1.020 127 V CB 1.189 33.029 31.823 0.029 0.000 1.085 127 V HN 0.857 nan 8.190 nan 0.000 0.446 128 A N 0.817 123.626 122.820 -0.018 0.000 2.386 128 A HA 0.388 4.708 4.320 -0.000 0.000 0.246 128 A C 0.372 177.938 177.584 -0.029 0.000 1.089 128 A CA -0.204 51.827 52.037 -0.010 0.000 0.790 128 A CB -0.391 18.620 19.000 0.018 0.000 1.042 128 A HN 1.008 nan 8.150 nan 0.000 0.497 129 H N -0.861 118.256 119.070 0.078 0.000 2.607 129 H HA 0.097 4.653 4.556 -0.000 0.000 0.367 129 H C -0.445 174.949 175.328 0.111 0.000 1.181 129 H CA 0.409 56.522 56.048 0.109 0.000 1.402 129 H CB 0.388 30.209 29.762 0.099 0.000 1.474 129 H HN 0.652 nan 8.280 nan 0.000 0.596 130 Y N 0.553 120.952 120.300 0.164 0.000 2.810 130 Y HA -0.023 4.526 4.550 -0.000 0.000 0.332 130 Y C 1.479 177.427 175.900 0.080 0.000 1.243 130 Y CA 1.392 59.549 58.100 0.095 0.000 1.537 130 Y CB -0.102 38.407 38.460 0.081 0.000 1.265 130 Y HN 0.960 nan 8.280 nan 0.000 0.572 131 G N 3.628 111.993 108.800 -0.724 0.000 2.220 131 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.269 131 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.269 131 G C 0.350 175.133 174.900 -0.194 0.000 0.977 131 G CA 0.491 45.276 45.100 -0.527 0.000 0.634 131 G HN 0.753 nan 8.290 nan 0.000 0.539 132 E N 0.087 120.237 120.200 -0.084 0.000 2.314 132 E HA 0.577 4.927 4.350 -0.000 0.000 0.262 132 E C -0.232 176.353 176.600 -0.024 0.000 1.093 132 E CA 0.133 56.528 56.400 -0.009 0.000 0.908 132 E CB 0.865 30.615 29.700 0.084 0.000 1.091 132 E HN 0.102 nan 8.360 nan 0.000 0.425 133 T N 2.546 117.095 114.554 -0.009 0.000 2.934 133 T HA 0.386 4.736 4.350 -0.000 0.000 0.328 133 T C -1.332 173.367 174.700 -0.002 0.000 1.068 133 T CA -0.599 61.491 62.100 -0.017 0.000 1.018 133 T CB 0.205 69.058 68.868 -0.025 0.000 1.009 133 T HN 0.432 nan 8.240 nan 0.000 0.471 134 K N 3.373 123.771 120.400 -0.002 0.000 2.546 134 K HA 0.453 4.773 4.320 -0.000 0.000 0.264 134 K C -0.842 175.752 176.600 -0.011 0.000 0.937 134 K CA -0.984 55.305 56.287 0.003 0.000 0.833 134 K CB 1.864 34.380 32.500 0.027 0.000 1.378 134 K HN 0.528 nan 8.250 nan 0.000 0.432 135 R N 3.613 124.103 120.500 -0.017 0.000 2.442 135 R HA 0.224 4.564 4.340 -0.000 0.000 0.291 135 R C -2.194 174.084 176.300 -0.036 0.000 1.069 135 R CA -1.224 54.857 56.100 -0.033 0.000 1.022 135 R CB 0.453 30.727 30.300 -0.043 0.000 0.976 135 R HN 0.386 nan 8.270 nan 0.000 0.443 136 P HA -0.055 nan 4.420 nan 0.000 0.267 136 P C -1.184 176.073 177.300 -0.071 0.000 1.201 136 P CA 0.442 63.518 63.100 -0.040 0.000 0.775 136 P CB 0.541 32.215 31.700 -0.044 0.000 0.854 137 E N 1.010 121.177 120.200 -0.054 0.000 2.248 137 E HA 0.555 4.905 4.350 -0.000 0.000 0.267 137 E C -0.936 175.565 176.600 -0.165 0.000 0.877 137 E CA -0.632 55.682 56.400 -0.143 0.000 0.759 137 E CB 1.462 31.142 29.700 -0.034 0.000 1.182 137 E HN 0.270 nan 8.360 nan 0.000 0.418 138 L N 2.918 123.919 121.223 -0.370 0.000 2.410 138 L HA 0.541 4.881 4.340 -0.000 0.000 0.270 138 L C -1.348 175.250 176.870 -0.454 0.000 0.983 138 L CA -0.884 53.806 54.840 -0.250 0.000 0.822 138 L CB 1.086 43.029 42.059 -0.194 0.000 1.285 138 L HN 0.534 nan 8.230 nan 0.000 0.409 139 Y N 1.401 121.699 120.300 -0.004 0.000 2.462 139 Y HA 0.607 5.157 4.550 -0.000 0.000 0.346 139 Y C -0.235 175.646 175.900 -0.031 0.000 0.976 139 Y CA -0.727 57.363 58.100 -0.016 0.000 1.044 139 Y CB 2.321 40.788 38.460 0.012 0.000 1.230 139 Y HN 0.435 nan 8.280 nan 0.000 0.455 140 R N 2.875 123.432 120.500 0.094 0.000 2.439 140 R HA 0.723 5.063 4.340 -0.000 0.000 0.310 140 R C -2.049 174.252 176.300 0.002 0.000 0.955 140 R CA -0.626 55.482 56.100 0.013 0.000 0.853 140 R CB 0.720 31.003 30.300 -0.028 0.000 1.171 140 R HN 0.676 nan 8.270 nan 0.000 0.449 141 I N 3.205 123.755 120.570 -0.035 0.000 2.433 141 I HA 0.315 4.484 4.170 -0.000 0.000 0.292 141 I C 0.406 176.473 176.117 -0.085 0.000 1.001 141 I CA -0.386 60.883 61.300 -0.051 0.000 1.119 141 I CB 2.106 40.092 38.000 -0.023 0.000 1.289 141 I HN 0.656 nan 8.210 nan 0.000 0.438 142 T N 1.280 115.752 114.554 -0.135 0.000 2.948 142 T HA 0.334 4.684 4.350 -0.000 0.000 0.285 142 T C 1.166 175.733 174.700 -0.222 0.000 1.019 142 T CA -0.446 61.539 62.100 -0.192 0.000 1.013 142 T CB 0.678 69.336 68.868 -0.350 0.000 1.117 142 T HN 0.602 nan 8.240 nan 0.000 0.533 143 Y N 0.599 120.886 120.300 -0.022 0.000 2.348 143 Y HA -0.112 4.438 4.550 -0.000 0.000 0.285 143 Y C 1.550 177.388 175.900 -0.104 0.000 1.173 143 Y CA 1.522 59.640 58.100 0.031 0.000 1.263 143 Y CB -0.973 37.563 38.460 0.126 0.000 0.974 143 Y HN 0.698 nan 8.280 nan 0.000 0.547 144 D N -0.888 119.053 120.400 -0.765 0.000 2.369 144 D HA 0.183 4.823 4.640 -0.000 0.000 0.211 144 D C 1.673 177.670 176.300 -0.504 0.000 1.077 144 D CA 0.528 53.927 54.000 -1.002 0.000 0.842 144 D CB 0.114 40.087 40.800 -1.379 0.000 0.947 144 D HN 0.529 nan 8.370 nan 0.000 0.509 145 G N 0.117 108.732 108.800 -0.309 0.000 2.159 145 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.227 145 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.227 145 G C 0.123 174.923 174.900 -0.168 0.000 0.986 145 G CA 0.092 45.088 45.100 -0.174 0.000 0.651 145 G HN 0.363 nan 8.290 nan 0.000 0.523 146 S N -0.051 115.513 115.700 -0.228 0.000 2.565 146 S HA 0.686 5.156 4.470 -0.000 0.000 0.276 146 S C 0.195 174.726 174.600 -0.114 0.000 1.326 146 S CA 0.055 58.151 58.200 -0.173 0.000 1.045 146 S CB 1.932 65.004 63.200 -0.213 0.000 0.918 146 S HN 0.744 nan 8.310 nan 0.000 0.505 147 I N 1.365 121.895 120.570 -0.067 0.000 2.828 147 I HA 0.797 4.966 4.170 -0.000 0.000 0.302 147 I C -1.168 174.952 176.117 0.005 0.000 1.101 147 I CA -0.683 60.608 61.300 -0.015 0.000 1.031 147 I CB 1.711 39.713 38.000 0.004 0.000 1.231 147 I HN 0.724 nan 8.210 nan 0.000 0.427 148 A N 4.655 127.500 122.820 0.042 0.000 2.555 148 A HA 0.519 4.838 4.320 -0.000 0.000 0.297 148 A C -2.109 175.472 177.584 -0.005 0.000 1.060 148 A CA -0.705 51.338 52.037 0.011 0.000 0.710 148 A CB 1.217 20.194 19.000 -0.038 0.000 1.282 148 A HN 0.679 nan 8.150 nan 0.000 0.399 149 D N 2.050 122.401 120.400 -0.081 0.000 2.280 149 D HA 0.494 5.134 4.640 -0.000 0.000 0.236 149 D C -0.543 175.592 176.300 -0.274 0.000 1.082 149 D CA -0.346 53.474 54.000 -0.300 0.000 0.834 149 D CB 1.221 41.715 40.800 -0.510 0.000 1.100 149 D HN 0.278 nan 8.370 nan 0.000 0.486 150 E N 2.650 122.670 120.200 -0.298 0.000 2.301 150 E HA 0.246 4.596 4.350 -0.000 0.000 0.275 150 E C -1.645 174.742 176.600 -0.356 0.000 1.030 150 E CA -2.132 54.084 56.400 -0.306 0.000 0.852 150 E CB 1.300 30.807 29.700 -0.322 0.000 1.060 150 E HN 0.273 nan 8.360 nan 0.000 0.401 151 P HA 0.052 nan 4.420 nan 0.000 0.226 151 P C 0.338 177.208 177.300 -0.717 0.000 1.161 151 P CA 1.106 63.886 63.100 -0.533 0.000 0.804 151 P CB 0.367 31.734 31.700 -0.555 0.000 0.829 152 H N -2.857 116.036 119.070 -0.296 0.000 2.545 152 H HA 0.328 4.884 4.556 -0.000 0.000 0.251 152 H C 0.257 175.334 175.328 -0.419 0.000 0.934 152 H CA -0.009 55.861 56.048 -0.296 0.000 1.116 152 H CB 0.382 30.036 29.762 -0.180 0.000 1.439 152 H HN 0.063 nan 8.280 nan 0.000 0.445 153 F N -1.427 118.367 119.950 -0.259 0.000 2.713 153 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 153 F C -1.888 173.812 175.800 -0.168 0.000 1.141 153 F CA -1.593 56.245 58.000 -0.270 0.000 0.939 153 F CB 1.075 39.849 39.000 -0.377 0.000 1.325 153 F HN -0.270 nan 8.300 nan 0.000 0.453 154 V N 1.735 121.731 119.914 0.136 0.000 2.841 154 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 154 V C -1.131 175.034 176.094 0.118 0.000 1.090 154 V CA -0.855 61.492 62.300 0.079 0.000 0.930 154 V CB 1.979 33.800 31.823 -0.003 0.000 1.014 154 V HN 0.834 nan 8.190 nan 0.000 0.425 155 V N 5.071 125.044 119.914 0.099 0.000 2.638 155 V HA 0.676 4.796 4.120 -0.000 0.000 0.306 155 V C -0.448 175.663 176.094 0.028 0.000 1.052 155 V CA -0.384 61.952 62.300 0.060 0.000 0.885 155 V CB 1.864 33.727 31.823 0.066 0.000 0.999 155 V HN 0.912 nan 8.190 nan 0.000 0.424 156 M N 2.556 122.160 119.600 0.007 0.000 2.531 156 M HA 0.831 5.310 4.480 -0.000 0.000 0.286 156 M C 0.076 176.375 176.300 -0.002 0.000 1.232 156 M CA -0.446 54.851 55.300 -0.005 0.000 0.877 156 M CB 2.496 35.071 32.600 -0.042 0.000 1.726 156 M HN 0.972 nan 8.290 nan 0.000 0.463 157 G N 0.715 109.523 108.800 0.013 0.000 2.879 157 G HA2 0.368 4.328 3.960 -0.000 0.000 0.686 157 G HA3 0.368 4.328 3.960 -0.000 0.000 0.686 157 G C 0.088 175.004 174.900 0.026 0.000 1.115 157 G CA -0.087 45.027 45.100 0.023 0.000 0.770 157 G HN 1.718 nan 8.290 nan 0.000 0.601 158 G N 0.619 109.438 108.800 0.032 0.000 2.566 158 G HA2 0.237 4.197 3.960 -0.000 0.000 0.280 158 G HA3 0.237 4.197 3.960 -0.000 0.000 0.280 158 G C 0.829 175.744 174.900 0.025 0.000 1.225 158 G CA 1.300 46.416 45.100 0.027 0.000 0.966 158 G HN 2.812 nan 8.290 nan 0.000 0.560 159 T N -1.744 112.822 114.554 0.020 0.000 2.863 159 T HA 0.530 4.880 4.350 -0.000 0.000 0.299 159 T C 1.624 176.334 174.700 0.016 0.000 0.973 159 T CA 0.773 62.884 62.100 0.018 0.000 0.994 159 T CB 0.674 69.550 68.868 0.014 0.000 0.961 159 T HN 1.372 nan 8.240 nan 0.000 0.552 160 T N 1.109 115.677 114.554 0.022 0.000 2.777 160 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 160 T C 1.613 176.326 174.700 0.022 0.000 1.040 160 T CA 0.936 63.050 62.100 0.023 0.000 1.141 160 T CB -0.368 68.520 68.868 0.033 0.000 0.868 160 T HN 0.572 nan 8.240 nan 0.000 0.444 161 E N 2.042 122.256 120.200 0.023 0.000 2.085 161 E HA -0.060 4.289 4.350 -0.000 0.000 0.194 161 E C -0.588 176.019 176.600 0.011 0.000 0.994 161 E CA 1.239 57.653 56.400 0.023 0.000 0.801 161 E CB -0.872 28.841 29.700 0.023 0.000 0.743 161 E HN 0.411 nan 8.360 nan 0.000 0.453 162 P HA -0.143 nan 4.420 nan 0.000 0.215 162 P C 1.241 178.528 177.300 -0.023 0.000 1.157 162 P CA 1.268 64.364 63.100 -0.007 0.000 0.863 162 P CB -0.113 31.583 31.700 -0.006 0.000 0.787 163 I N -0.601 119.953 120.570 -0.027 0.000 2.226 163 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 163 I C 2.327 178.389 176.117 -0.093 0.000 1.100 163 I CA 1.686 62.953 61.300 -0.056 0.000 1.374 163 I CB -1.362 36.610 38.000 -0.047 0.000 1.057 163 I HN -0.105 nan 8.210 nan 0.000 0.413 164 A N 1.410 124.203 122.820 -0.045 0.000 1.933 164 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 164 A C 2.078 179.633 177.584 -0.049 0.000 1.175 164 A CA 1.853 53.873 52.037 -0.028 0.000 0.628 164 A CB -0.660 18.401 19.000 0.102 0.000 0.814 164 A HN 0.396 nan 8.150 nan 0.000 0.444 165 N N 0.541 119.230 118.700 -0.019 0.000 2.084 165 N HA -0.099 4.641 4.740 -0.000 0.000 0.190 165 N C 1.872 177.353 175.510 -0.049 0.000 1.030 165 N CA 1.677 54.720 53.050 -0.012 0.000 0.849 165 N CB -0.611 37.874 38.487 -0.004 0.000 1.012 165 N HN 0.454 nan 8.380 nan 0.000 0.423 166 A N 0.378 123.154 122.820 -0.075 0.000 1.902 166 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 166 A C 2.183 179.684 177.584 -0.139 0.000 1.181 166 A CA 1.014 52.999 52.037 -0.087 0.000 0.623 166 A CB -0.625 18.326 19.000 -0.082 0.000 0.818 166 A HN 0.179 nan 8.150 nan 0.000 0.443 167 L N -0.295 120.773 121.223 -0.259 0.000 2.109 167 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 167 L C 2.356 178.986 176.870 -0.400 0.000 1.086 167 L CA 2.123 56.672 54.840 -0.486 0.000 0.760 167 L CB -0.473 41.007 42.059 -0.966 0.000 0.910 167 L HN 0.477 nan 8.230 nan 0.000 0.437 168 K N -0.833 119.447 120.400 -0.200 0.000 2.147 168 K HA -0.241 4.079 4.320 -0.000 0.000 0.205 168 K C 1.934 178.588 176.600 0.089 0.000 1.049 168 K CA 1.647 57.999 56.287 0.109 0.000 0.936 168 K CB 0.202 32.797 32.500 0.159 0.000 0.722 168 K HN 0.198 nan 8.250 nan 0.000 0.446 169 E N -0.500 119.709 120.200 0.015 0.000 2.244 169 E HA 0.008 4.358 4.350 -0.000 0.000 0.196 169 E C 1.751 178.352 176.600 0.001 0.000 0.939 169 E CA 0.683 57.091 56.400 0.013 0.000 0.884 169 E CB -0.063 29.637 29.700 -0.001 0.000 0.850 169 E HN 0.140 nan 8.360 nan 0.000 0.481 170 S N -0.791 114.897 115.700 -0.020 0.000 2.382 170 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 170 S C 0.470 175.083 174.600 0.022 0.000 1.027 170 S CA 0.207 58.395 58.200 -0.020 0.000 0.991 170 S CB -0.482 62.685 63.200 -0.054 0.000 0.823 170 S HN 0.415 nan 8.310 nan 0.000 0.469 171 Y N 2.412 122.651 120.300 -0.101 0.000 2.620 171 Y HA 0.403 4.953 4.550 -0.000 0.000 0.330 171 Y C -0.083 175.801 175.900 -0.027 0.000 1.186 171 Y CA -0.537 57.529 58.100 -0.055 0.000 1.467 171 Y CB 0.044 38.509 38.460 0.008 0.000 1.262 171 Y HN 0.226 nan 8.280 nan 0.000 0.550 172 A N 6.306 128.763 122.820 -0.605 0.000 2.335 172 A HA 0.385 4.705 4.320 -0.000 0.000 0.304 172 A C -0.634 176.478 177.584 -0.786 0.000 1.118 172 A CA -0.909 50.756 52.037 -0.620 0.000 0.757 172 A CB 0.553 19.404 19.000 -0.249 0.000 1.188 172 A HN 0.816 nan 8.150 nan 0.000 0.460 173 E N 2.210 121.992 120.200 -0.697 0.000 2.415 173 E HA 0.205 4.555 4.350 -0.000 0.000 0.263 173 E C -0.145 176.393 176.600 -0.103 0.000 0.995 173 E CA 0.497 56.722 56.400 -0.291 0.000 0.915 173 E CB 0.021 29.667 29.700 -0.090 0.000 0.951 173 E HN 0.642 nan 8.360 nan 0.000 0.449 174 N N 1.026 119.732 118.700 0.009 0.000 2.869 174 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 174 N C -0.996 174.539 175.510 0.041 0.000 1.104 174 N CA 0.768 53.828 53.050 0.018 0.000 0.760 174 N CB -1.808 36.673 38.487 -0.010 0.000 1.108 174 N HN 0.565 nan 8.380 nan 0.000 0.555 175 A N -0.098 122.773 122.820 0.086 0.000 2.406 175 A HA 0.546 4.866 4.320 -0.000 0.000 0.243 175 A C 1.032 178.730 177.584 0.190 0.000 1.082 175 A CA 0.515 52.612 52.037 0.101 0.000 0.786 175 A CB 0.406 19.467 19.000 0.101 0.000 1.029 175 A HN 0.530 nan 8.150 nan 0.000 0.495 176 S N 0.232 116.011 115.700 0.133 0.000 2.608 176 S HA 0.187 4.657 4.470 -0.000 0.000 0.261 176 S C 1.166 175.875 174.600 0.181 0.000 1.314 176 S CA 0.083 58.377 58.200 0.158 0.000 0.992 176 S CB 0.357 63.603 63.200 0.077 0.000 0.935 176 S HN 1.263 nan 8.310 nan 0.000 0.564 177 L N 3.073 124.407 121.223 0.184 0.000 2.046 177 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 177 L C 2.417 179.227 176.870 -0.101 0.000 1.077 177 L CA 2.489 57.289 54.840 -0.067 0.000 0.747 177 L CB -1.602 40.468 42.059 0.018 0.000 0.896 177 L HN 0.919 nan 8.230 nan 0.000 0.432 178 T N -0.799 113.741 114.554 -0.024 0.000 2.746 178 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 178 T C 1.488 176.169 174.700 -0.031 0.000 1.039 178 T CA 1.770 63.852 62.100 -0.029 0.000 1.142 178 T CB -0.419 68.445 68.868 -0.007 0.000 0.866 178 T HN 0.414 nan 8.240 nan 0.000 0.444 179 D N 0.902 121.295 120.400 -0.011 0.000 2.117 179 D HA 0.084 4.724 4.640 -0.000 0.000 0.198 179 D C 2.308 178.597 176.300 -0.019 0.000 0.982 179 D CA 0.991 54.986 54.000 -0.009 0.000 0.828 179 D CB -0.187 40.617 40.800 0.007 0.000 0.967 179 D HN 0.353 nan 8.370 nan 0.000 0.464 180 A N 0.316 123.120 122.820 -0.027 0.000 1.902 180 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 180 A C 2.047 179.575 177.584 -0.094 0.000 1.181 180 A CA 1.032 53.043 52.037 -0.044 0.000 0.623 180 A CB -0.731 18.218 19.000 -0.085 0.000 0.818 180 A HN 0.310 nan 8.150 nan 0.000 0.443 181 L N -0.168 120.975 121.223 -0.133 0.000 2.017 181 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 181 L C 2.351 179.179 176.870 -0.071 0.000 1.073 181 L CA 2.061 56.831 54.840 -0.117 0.000 0.745 181 L CB -0.591 41.399 42.059 -0.116 0.000 0.894 181 L HN 0.320 nan 8.230 nan 0.000 0.432 182 R N 0.015 120.483 120.500 -0.054 0.000 2.096 182 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 182 R C 2.428 178.705 176.300 -0.039 0.000 1.127 182 R CA 1.925 58.001 56.100 -0.040 0.000 0.968 182 R CB -0.833 29.449 30.300 -0.030 0.000 0.861 182 R HN 0.683 nan 8.270 nan 0.000 0.440 183 I N -0.658 119.889 120.570 -0.037 0.000 2.226 183 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 183 I C 2.233 178.317 176.117 -0.054 0.000 1.100 183 I CA 1.880 63.158 61.300 -0.037 0.000 1.374 183 I CB -0.268 37.720 38.000 -0.019 0.000 1.057 183 I HN 0.025 nan 8.210 nan 0.000 0.413 184 A N 0.755 123.538 122.820 -0.061 0.000 1.929 184 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 184 A C 2.387 179.932 177.584 -0.064 0.000 1.176 184 A CA 1.687 53.676 52.037 -0.080 0.000 0.628 184 A CB -1.080 17.870 19.000 -0.083 0.000 0.816 184 A HN 0.381 nan 8.150 nan 0.000 0.444 185 V N -0.156 119.727 119.914 -0.051 0.000 2.343 185 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 185 V C 3.041 179.113 176.094 -0.037 0.000 1.051 185 V CA 1.923 64.200 62.300 -0.038 0.000 1.036 185 V CB -0.916 30.888 31.823 -0.032 0.000 0.654 185 V HN 0.613 nan 8.190 nan 0.000 0.451 186 A N -0.233 122.563 122.820 -0.040 0.000 1.902 186 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 186 A C 2.416 179.974 177.584 -0.044 0.000 1.181 186 A CA 2.059 54.074 52.037 -0.037 0.000 0.623 186 A CB -0.800 18.179 19.000 -0.035 0.000 0.818 186 A HN 0.595 nan 8.150 nan 0.000 0.443 187 A N -0.708 122.075 122.820 -0.061 0.000 1.933 187 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 187 A C 1.989 179.537 177.584 -0.060 0.000 1.175 187 A CA 1.713 53.705 52.037 -0.075 0.000 0.628 187 A CB -0.489 18.439 19.000 -0.120 0.000 0.814 187 A HN 0.387 nan 8.150 nan 0.000 0.444 188 L N -0.429 120.765 121.223 -0.049 0.000 2.017 188 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 188 L C 2.526 179.381 176.870 -0.024 0.000 1.073 188 L CA 2.149 56.969 54.840 -0.033 0.000 0.745 188 L CB -1.024 41.021 42.059 -0.023 0.000 0.894 188 L HN 0.500 nan 8.230 nan 0.000 0.432 189 R N -0.467 120.019 120.500 -0.023 0.000 2.120 189 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 189 R C 2.092 178.381 176.300 -0.019 0.000 1.123 189 R CA 1.109 57.199 56.100 -0.018 0.000 0.975 189 R CB -0.129 30.161 30.300 -0.016 0.000 0.866 189 R HN 0.335 nan 8.270 nan 0.000 0.446 190 A N 0.167 122.971 122.820 -0.026 0.000 2.070 190 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 190 A C 1.069 178.640 177.584 -0.022 0.000 1.159 190 A CA 1.341 53.363 52.037 -0.026 0.000 0.656 190 A CB -0.365 18.613 19.000 -0.037 0.000 0.800 190 A HN 0.500 nan 8.150 nan 0.000 0.453 206 A N 1.573 124.396 122.820 0.006 0.000 2.250 206 A HA 0.490 4.810 4.320 -0.000 0.000 0.208 206 A C 1.493 179.082 177.584 0.008 0.000 1.254 206 A CA 1.484 53.526 52.037 0.007 0.000 0.858 206 A CB -0.834 18.169 19.000 0.004 0.000 0.820 206 A HN 1.491 nan 8.150 nan 0.000 0.484 207 S N -1.963 113.742 115.700 0.009 0.000 2.817 207 S HA 0.472 4.942 4.470 -0.000 0.000 0.262 207 S C -0.144 174.466 174.600 0.016 0.000 1.051 207 S CA -0.364 57.843 58.200 0.011 0.000 1.185 207 S CB -0.236 62.969 63.200 0.008 0.000 1.152 207 S HN 0.222 nan 8.310 nan 0.000 0.653 208 L N 1.891 123.125 121.223 0.017 0.000 2.365 208 L HA 0.607 4.946 4.340 -0.000 0.000 0.273 208 L C -0.577 176.313 176.870 0.032 0.000 1.000 208 L CA -0.449 54.404 54.840 0.022 0.000 0.819 208 L CB 2.319 44.386 42.059 0.013 0.000 1.284 208 L HN 0.262 nan 8.230 nan 0.000 0.418 209 E N 2.779 123.006 120.200 0.044 0.000 2.129 209 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 209 E C -1.762 174.875 176.600 0.063 0.000 0.900 209 E CA -0.528 55.908 56.400 0.061 0.000 0.755 209 E CB 1.744 31.493 29.700 0.081 0.000 1.117 209 E HN 0.306 nan 8.360 nan 0.000 0.410 210 V N 2.866 122.811 119.914 0.051 0.000 2.735 210 V HA 0.902 5.022 4.120 -0.000 0.000 0.310 210 V C -0.560 175.546 176.094 0.021 0.000 1.061 210 V CA -0.415 61.910 62.300 0.042 0.000 0.913 210 V CB 1.541 33.368 31.823 0.007 0.000 1.005 210 V HN 0.863 nan 8.190 nan 0.000 0.428 211 A N 3.368 126.206 122.820 0.030 0.000 2.608 211 A HA 0.954 5.273 4.320 -0.000 0.000 0.292 211 A C -1.183 176.394 177.584 -0.012 0.000 1.066 211 A CA -0.242 51.735 52.037 -0.101 0.000 0.676 211 A CB 2.051 20.893 19.000 -0.265 0.000 1.277 211 A HN 1.786 nan 8.150 nan 0.000 0.413 212 V N -1.504 118.332 119.914 -0.130 0.000 3.130 212 V HA 0.816 4.936 4.120 -0.000 0.000 0.310 212 V C -0.921 175.201 176.094 0.047 0.000 1.158 212 V CA -0.958 61.362 62.300 0.034 0.000 1.029 212 V CB 1.785 33.651 31.823 0.072 0.000 1.057 212 V HN 0.837 nan 8.190 nan 0.000 0.436 213 L N 2.224 123.558 121.223 0.185 0.000 2.264 213 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 213 L C -0.648 176.307 176.870 0.142 0.000 1.039 213 L CA -0.111 54.851 54.840 0.202 0.000 0.829 213 L CB 0.989 43.201 42.059 0.254 0.000 1.211 213 L HN 0.796 nan 8.230 nan 0.000 0.427 214 D N 2.463 122.932 120.400 0.116 0.000 2.347 214 D HA 0.309 4.949 4.640 -0.000 0.000 0.235 214 D C 0.862 177.215 176.300 0.089 0.000 1.149 214 D CA -0.182 53.876 54.000 0.097 0.000 0.850 214 D CB 1.982 42.837 40.800 0.091 0.000 1.061 214 D HN 0.541 nan 8.370 nan 0.000 0.487 215 A N 4.443 127.296 122.820 0.055 0.000 2.121 215 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 215 A C 1.881 179.549 177.584 0.140 0.000 1.154 215 A CA 0.702 52.779 52.037 0.066 0.000 0.679 215 A CB -0.291 18.711 19.000 0.004 0.000 0.795 215 A HN 0.655 nan 8.150 nan 0.000 0.458 216 N N -0.073 118.710 118.700 0.138 0.000 2.512 216 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 216 N C 0.159 175.813 175.510 0.239 0.000 1.073 216 N CA 0.271 53.456 53.050 0.224 0.000 0.911 216 N CB -0.022 38.553 38.487 0.147 0.000 0.964 216 N HN 0.326 nan 8.380 nan 0.000 0.447 217 R N 0.913 121.499 120.500 0.143 0.000 2.490 217 R HA 0.105 4.445 4.340 -0.000 0.000 0.280 217 R C -1.423 174.846 176.300 -0.052 0.000 1.077 217 R CA -1.338 54.780 56.100 0.030 0.000 1.065 217 R CB 0.138 30.468 30.300 0.049 0.000 1.003 217 R HN 0.028 nan 8.270 nan 0.000 0.470 218 P HA -0.056 nan 4.420 nan 0.000 0.216 218 P C 0.906 178.171 177.300 -0.059 0.000 1.153 218 P CA 1.330 64.210 63.100 -0.367 0.000 0.848 218 P CB 0.366 31.853 31.700 -0.355 0.000 0.787 219 R N -1.923 118.569 120.500 -0.013 0.000 2.610 219 R HA 0.226 4.566 4.340 -0.000 0.000 0.171 219 R C 0.283 176.615 176.300 0.054 0.000 0.892 219 R CA -0.040 56.087 56.100 0.045 0.000 1.086 219 R CB 0.641 30.952 30.300 0.018 0.000 1.320 219 R HN -0.076 nan 8.270 nan 0.000 0.582 220 R N 0.833 121.354 120.500 0.036 0.000 2.204 220 R HA 0.315 4.655 4.340 -0.000 0.000 0.341 220 R C 0.431 176.792 176.300 0.102 0.000 1.035 220 R CA 0.099 56.235 56.100 0.061 0.000 0.887 220 R CB 1.657 31.987 30.300 0.050 0.000 1.114 220 R HN 0.297 nan 8.270 nan 0.000 0.473 221 A N 4.549 127.449 122.820 0.133 0.000 1.930 221 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 221 A C 0.629 178.326 177.584 0.189 0.000 1.175 221 A CA 0.593 52.721 52.037 0.151 0.000 0.627 221 A CB -0.154 18.937 19.000 0.151 0.000 0.815 221 A HN 0.646 nan 8.150 nan 0.000 0.443 222 F N 1.636 121.647 119.950 0.103 0.000 2.578 222 F HA 0.359 4.886 4.527 -0.000 0.000 0.376 222 F C 0.775 176.632 175.800 0.095 0.000 1.085 222 F CA 0.254 58.326 58.000 0.120 0.000 1.260 222 F CB 0.442 39.508 39.000 0.110 0.000 1.095 222 F HN 0.386 nan 8.300 nan 0.000 0.573 223 R N 4.998 125.240 120.500 -0.429 0.000 2.594 223 R HA 0.530 4.869 4.340 -0.000 0.000 0.265 223 R C -1.593 174.476 176.300 -0.384 0.000 1.070 223 R CA -1.166 54.787 56.100 -0.244 0.000 0.909 223 R CB 1.264 31.530 30.300 -0.057 0.000 1.243 223 R HN 0.566 nan 8.270 nan 0.000 0.455 224 R N 2.028 122.423 120.500 -0.174 0.000 2.410 224 R HA 0.432 4.772 4.340 -0.000 0.000 0.288 224 R C -0.291 175.979 176.300 -0.049 0.000 1.051 224 R CA -0.516 55.523 56.100 -0.102 0.000 1.021 224 R CB 1.122 31.436 30.300 0.024 0.000 1.032 224 R HN 0.503 nan 8.270 nan 0.000 0.481 225 I N 2.019 122.565 120.570 -0.039 0.000 2.371 225 I HA 0.179 4.349 4.170 -0.000 0.000 0.282 225 I C 0.131 176.246 176.117 -0.004 0.000 1.031 225 I CA -0.144 61.144 61.300 -0.021 0.000 1.180 225 I CB 1.641 39.623 38.000 -0.030 0.000 1.336 225 I HN 0.524 nan 8.210 nan 0.000 0.467 226 T N 3.572 118.129 114.554 0.005 0.000 2.901 226 T HA 0.760 5.109 4.350 -0.000 0.000 0.293 226 T C 0.348 175.054 174.700 0.010 0.000 1.084 226 T CA 0.621 62.728 62.100 0.012 0.000 1.008 226 T CB 1.653 70.534 68.868 0.022 0.000 1.170 226 T HN 0.943 nan 8.240 nan 0.000 0.509 227 G N 2.198 111.004 108.800 0.011 0.000 2.566 227 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.280 227 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.280 227 G C 1.303 176.207 174.900 0.005 0.000 1.225 227 G CA 1.293 46.398 45.100 0.009 0.000 0.966 227 G HN 1.868 nan 8.290 nan 0.000 0.560 228 S N 0.095 115.799 115.700 0.005 0.000 2.374 228 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 228 S C 2.745 177.347 174.600 0.002 0.000 1.037 228 S CA 2.987 61.189 58.200 0.004 0.000 1.024 228 S CB -0.953 62.249 63.200 0.004 0.000 0.861 228 S HN 2.198 nan 8.310 nan 0.000 0.456 229 A N 1.994 124.816 122.820 0.003 0.000 1.883 229 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 229 A C 2.271 179.854 177.584 -0.002 0.000 1.186 229 A CA 1.801 53.839 52.037 0.002 0.000 0.624 229 A CB -0.924 18.078 19.000 0.003 0.000 0.822 229 A HN 0.546 nan 8.150 nan 0.000 0.444 230 L N -0.675 120.546 121.223 -0.003 0.000 2.027 230 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 230 L C 2.448 179.313 176.870 -0.007 0.000 1.074 230 L CA 2.754 57.590 54.840 -0.007 0.000 0.745 230 L CB -0.963 41.094 42.059 -0.004 0.000 0.898 230 L HN 0.447 nan 8.230 nan 0.000 0.433 231 Q N 0.073 119.871 119.800 -0.004 0.000 2.112 231 Q HA -0.215 4.124 4.340 -0.000 0.000 0.206 231 Q C 2.171 178.167 176.000 -0.005 0.000 0.987 231 Q CA 2.403 58.204 55.803 -0.004 0.000 0.858 231 Q CB -0.665 28.072 28.738 -0.001 0.000 0.905 231 Q HN 0.635 nan 8.270 nan 0.000 0.420 232 A N -0.211 122.607 122.820 -0.004 0.000 1.892 232 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 232 A C 1.659 179.239 177.584 -0.007 0.000 1.188 232 A CA 1.691 53.726 52.037 -0.004 0.000 0.631 232 A CB -0.777 18.222 19.000 -0.001 0.000 0.822 232 A HN 0.416 nan 8.150 nan 0.000 0.447 233 L N -0.613 120.604 121.223 -0.010 0.000 2.711 233 L HA 0.195 4.534 4.340 -0.000 0.000 0.242 233 L C 0.304 177.163 176.870 -0.019 0.000 1.153 233 L CA 0.713 55.543 54.840 -0.016 0.000 0.898 233 L CB -1.022 41.022 42.059 -0.025 0.000 1.044 233 L HN 0.311 nan 8.230 nan 0.000 0.437 234 L N 0.000 121.215 121.223 -0.014 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 234 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502