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 2zf9_1_D DATA FIRST_RESID 3 DATA SEQUENCE GPAAGQAYDA GNLDVASSPV KPTLSITKKT LTAAEAPNAK VTXELSVEGA DATA SEQUENCE ADKYAATGLH IQFDPKLKLI PDEDGALATA GRAARLLELK KAEADTDNSF DATA SEQUENCE FTATGSSTNN GKDGVLWSFV LQVPADAQPG DKYDVQVAYQ SRTTNEDLFT DATA SEQUENCE NVKKDEEGLL XQAWTFTQGI EQGYIQVEST 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.810 174.900 -0.150 0.000 0.946 3 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 4 P HA 0.511 nan 4.420 nan 0.000 0.278 4 P C 0.098 177.399 177.300 0.002 0.000 1.258 4 P CA 0.209 63.265 63.100 -0.073 0.000 0.811 4 P CB 1.385 33.057 31.700 -0.047 0.000 1.063 5 A N 1.548 124.414 122.820 0.076 0.000 2.448 5 A HA 0.428 4.748 4.320 0.001 0.000 0.239 5 A C 0.812 178.461 177.584 0.108 0.000 1.080 5 A CA 0.159 52.284 52.037 0.148 0.000 0.779 5 A CB -0.744 18.446 19.000 0.317 0.000 1.026 5 A HN 0.682 nan 8.150 nan 0.000 0.499 6 A N 0.135 123.013 122.820 0.096 0.000 2.366 6 A HA 0.602 4.922 4.320 0.001 0.000 0.250 6 A C 1.471 179.095 177.584 0.067 0.000 1.099 6 A CA 0.953 53.030 52.037 0.067 0.000 0.794 6 A CB -0.590 18.440 19.000 0.050 0.000 1.056 6 A HN 2.898 nan 8.150 nan 0.000 0.499 7 G N -0.808 108.011 108.800 0.031 0.000 2.754 7 G HA2 -0.169 3.792 3.960 0.001 0.000 0.241 7 G HA3 -0.169 3.792 3.960 0.001 0.000 0.241 7 G C 0.119 175.032 174.900 0.022 0.000 1.281 7 G CA 0.291 45.392 45.100 0.002 0.000 0.971 7 G HN 0.982 nan 8.290 nan 0.000 0.569 8 Q N 1.030 120.855 119.800 0.041 0.000 2.299 8 Q HA 0.574 4.915 4.340 0.001 0.000 0.246 8 Q C 0.592 176.691 176.000 0.164 0.000 0.935 8 Q CA 0.025 55.878 55.803 0.084 0.000 0.887 8 Q CB 1.397 30.178 28.738 0.071 0.000 1.223 8 Q HN 1.104 nan 8.270 nan 0.000 0.439 9 A N 2.357 125.236 122.820 0.098 0.000 2.401 9 A HA 0.076 4.397 4.320 0.001 0.000 0.259 9 A C -1.103 176.527 177.584 0.077 0.000 1.103 9 A CA -0.101 51.983 52.037 0.078 0.000 0.789 9 A CB 0.061 19.083 19.000 0.037 0.000 1.035 9 A HN 0.723 nan 8.150 nan 0.000 0.491 10 Y N 1.918 122.127 120.300 -0.152 0.000 2.359 10 Y HA 0.299 4.849 4.550 0.001 0.000 0.334 10 Y C 0.193 176.008 175.900 -0.141 0.000 1.058 10 Y CA -0.182 57.717 58.100 -0.335 0.000 1.244 10 Y CB 0.668 38.822 38.460 -0.510 0.000 1.187 10 Y HN 0.735 nan 8.280 nan 0.000 0.510 11 D N 5.129 125.284 120.400 -0.408 0.000 2.365 11 D HA 0.266 4.906 4.640 0.001 0.000 0.237 11 D C 0.166 176.353 176.300 -0.190 0.000 1.190 11 D CA 0.057 53.935 54.000 -0.204 0.000 0.867 11 D CB 1.028 41.727 40.800 -0.168 0.000 1.050 11 D HN 0.658 nan 8.370 nan 0.000 0.491 12 A N 3.429 126.294 122.820 0.075 0.000 2.278 12 A HA 0.523 4.843 4.320 0.001 0.000 0.212 12 A C 1.548 179.187 177.584 0.091 0.000 1.213 12 A CA 0.493 52.642 52.037 0.187 0.000 0.840 12 A CB -0.770 18.372 19.000 0.237 0.000 0.866 12 A HN 0.896 nan 8.150 nan 0.000 0.489 13 G N 0.846 109.665 108.800 0.032 0.000 2.622 13 G HA2 -0.375 3.585 3.960 0.001 0.000 0.307 13 G HA3 -0.375 3.585 3.960 0.001 0.000 0.307 13 G C 0.536 175.458 174.900 0.038 0.000 1.226 13 G CA 0.468 45.583 45.100 0.025 0.000 0.997 13 G HN 0.436 nan 8.290 nan 0.000 0.551 14 N N 0.779 119.503 118.700 0.040 0.000 2.235 14 N HA 0.240 4.980 4.740 0.001 0.000 0.209 14 N C 0.693 176.234 175.510 0.051 0.000 1.122 14 N CA 0.070 53.144 53.050 0.040 0.000 0.845 14 N CB -0.017 38.489 38.487 0.031 0.000 1.004 14 N HN 0.478 nan 8.380 nan 0.000 0.499 15 L N 0.771 122.035 121.223 0.068 0.000 2.453 15 L HA 0.055 4.395 4.340 0.001 0.000 0.272 15 L C 0.790 177.706 176.870 0.077 0.000 1.182 15 L CA -0.186 54.701 54.840 0.078 0.000 0.858 15 L CB 0.398 42.519 42.059 0.105 0.000 1.120 15 L HN -0.090 nan 8.230 nan 0.000 0.474 16 D N 2.485 122.928 120.400 0.071 0.000 2.551 16 D HA 0.080 4.720 4.640 0.001 0.000 0.223 16 D C 0.985 177.342 176.300 0.095 0.000 1.144 16 D CA -0.127 53.916 54.000 0.071 0.000 1.025 16 D CB 0.720 41.553 40.800 0.054 0.000 1.085 16 D HN 0.266 nan 8.370 nan 0.000 0.506 17 V N 3.202 123.189 119.914 0.121 0.000 2.332 17 V HA -0.275 3.846 4.120 0.001 0.000 0.248 17 V C 2.563 178.802 176.094 0.241 0.000 1.055 17 V CA 1.956 64.364 62.300 0.181 0.000 1.038 17 V CB -0.851 31.075 31.823 0.172 0.000 0.651 17 V HN 0.606 nan 8.190 nan 0.000 0.450 18 A N 0.824 123.768 122.820 0.207 0.000 2.076 18 A HA -0.191 4.129 4.320 0.001 0.000 0.220 18 A C 2.372 179.994 177.584 0.064 0.000 1.160 18 A CA 2.030 54.183 52.037 0.193 0.000 0.653 18 A CB -0.603 18.483 19.000 0.143 0.000 0.801 18 A HN 0.729 nan 8.150 nan 0.000 0.455 19 S N -0.775 114.956 115.700 0.051 0.000 2.593 19 S HA 0.139 4.610 4.470 0.001 0.000 0.217 19 S C 0.847 175.435 174.600 -0.020 0.000 0.966 19 S CA 0.487 58.691 58.200 0.007 0.000 0.914 19 S CB -0.652 62.560 63.200 0.020 0.000 0.776 19 S HN 0.425 nan 8.310 nan 0.000 0.523 20 S N 3.310 119.000 115.700 -0.017 0.000 2.546 20 S HA 0.172 4.642 4.470 0.001 0.000 0.290 20 S C -1.367 173.164 174.600 -0.116 0.000 1.262 20 S CA -1.076 57.100 58.200 -0.038 0.000 1.083 20 S CB 0.536 63.732 63.200 -0.006 0.000 0.859 20 S HN 0.203 nan 8.310 nan 0.000 0.495 21 P HA -0.042 nan 4.420 nan 0.000 0.216 21 P C -0.349 176.885 177.300 -0.111 0.000 1.150 21 P CA 0.755 63.809 63.100 -0.076 0.000 0.837 21 P CB 0.104 31.785 31.700 -0.032 0.000 0.786 22 V N 0.500 120.350 119.914 -0.106 0.000 2.409 22 V HA 0.254 4.375 4.120 0.001 0.000 0.291 22 V C 0.184 176.133 176.094 -0.241 0.000 1.020 22 V CA -0.566 61.664 62.300 -0.117 0.000 0.848 22 V CB 1.873 33.694 31.823 -0.004 0.000 0.990 22 V HN -0.103 nan 8.190 nan 0.000 0.430 23 K N 5.505 125.664 120.400 -0.401 0.000 2.540 23 K HA 0.407 4.727 4.320 0.001 0.000 0.218 23 K C -2.789 173.593 176.600 -0.364 0.000 1.017 23 K CA -1.573 54.223 56.287 -0.818 0.000 1.029 23 K CB 1.652 33.235 32.500 -1.528 0.000 1.348 23 K HN 0.411 nan 8.250 nan 0.000 0.508 24 P HA 0.084 nan 4.420 nan 0.000 0.272 24 P C -0.685 176.573 177.300 -0.070 0.000 1.223 24 P CA -0.230 62.771 63.100 -0.165 0.000 0.784 24 P CB 0.791 32.203 31.700 -0.481 0.000 0.923 25 T N 2.827 117.305 114.554 -0.127 0.000 2.791 25 T HA 0.454 4.805 4.350 0.001 0.000 0.288 25 T C -0.223 174.369 174.700 -0.181 0.000 0.999 25 T CA -0.472 61.569 62.100 -0.099 0.000 0.952 25 T CB 0.179 69.035 68.868 -0.020 0.000 0.938 25 T HN 0.148 nan 8.240 nan 0.000 0.444 26 L N 2.942 124.032 121.223 -0.222 0.000 2.282 26 L HA 0.608 4.949 4.340 0.001 0.000 0.288 26 L C 0.152 176.977 176.870 -0.075 0.000 1.033 26 L CA -0.573 54.163 54.840 -0.173 0.000 0.807 26 L CB 1.314 43.238 42.059 -0.226 0.000 1.209 26 L HN 0.577 nan 8.230 nan 0.000 0.423 27 S N 4.033 119.718 115.700 -0.026 0.000 2.532 27 S HA 0.655 5.125 4.470 0.001 0.000 0.299 27 S C -0.431 174.191 174.600 0.036 0.000 1.105 27 S CA -0.528 57.670 58.200 -0.003 0.000 1.018 27 S CB 2.074 65.267 63.200 -0.012 0.000 1.021 27 S HN 0.357 nan 8.310 nan 0.000 0.483 28 I N 1.864 122.457 120.570 0.038 0.000 2.493 28 I HA 0.288 4.459 4.170 0.001 0.000 0.298 28 I C 0.399 176.501 176.117 -0.025 0.000 0.998 28 I CA -0.680 60.661 61.300 0.069 0.000 1.137 28 I CB 1.786 39.866 38.000 0.133 0.000 1.310 28 I HN 0.472 nan 8.210 nan 0.000 0.445 29 T N 5.035 119.563 114.554 -0.043 0.000 2.923 29 T HA -0.026 4.324 4.350 0.001 0.000 0.304 29 T C 0.057 174.612 174.700 -0.241 0.000 1.044 29 T CA 0.256 62.285 62.100 -0.119 0.000 1.141 29 T CB -0.135 68.660 68.868 -0.120 0.000 1.023 29 T HN 0.402 nan 8.240 nan 0.000 0.533 30 K N 2.749 122.953 120.400 -0.328 0.000 2.354 30 K HA 0.310 4.630 4.320 0.001 0.000 0.257 30 K C -0.173 176.253 176.600 -0.290 0.000 1.062 30 K CA -0.719 55.169 56.287 -0.665 0.000 0.971 30 K CB 0.804 32.887 32.500 -0.696 0.000 1.305 30 K HN 0.224 nan 8.250 nan 0.000 0.449 31 K N 1.606 121.919 120.400 -0.145 0.000 2.185 31 K HA 0.268 4.588 4.320 0.001 0.000 0.269 31 K C -0.981 175.717 176.600 0.163 0.000 0.987 31 K CA -0.242 56.058 56.287 0.022 0.000 0.865 31 K CB 1.341 33.848 32.500 0.012 0.000 1.090 31 K HN 0.264 nan 8.250 nan 0.000 0.450 32 T N 5.163 119.794 114.554 0.127 0.000 2.786 32 T HA 0.467 4.817 4.350 0.001 0.000 0.283 32 T C -0.381 174.368 174.700 0.082 0.000 0.992 32 T CA -0.688 61.490 62.100 0.131 0.000 0.954 32 T CB 0.303 69.242 68.868 0.119 0.000 0.934 32 T HN 0.371 nan 8.240 nan 0.000 0.440 33 L N 2.591 123.864 121.223 0.083 0.000 2.334 33 L HA 0.617 4.958 4.340 0.001 0.000 0.270 33 L C 1.208 178.109 176.870 0.051 0.000 1.018 33 L CA -1.220 53.655 54.840 0.059 0.000 0.811 33 L CB 1.397 43.492 42.059 0.060 0.000 1.271 33 L HN 0.655 nan 8.230 nan 0.000 0.443 34 T N -1.831 112.745 114.554 0.037 0.000 2.868 34 T HA 0.299 4.650 4.350 0.001 0.000 0.292 34 T C 1.116 175.837 174.700 0.034 0.000 1.028 34 T CA -0.104 62.014 62.100 0.031 0.000 1.059 34 T CB 1.499 70.381 68.868 0.022 0.000 0.991 34 T HN 0.674 nan 8.240 nan 0.000 0.531 35 A N 1.611 124.449 122.820 0.030 0.000 1.978 35 A HA 0.164 4.484 4.320 0.001 0.000 0.220 35 A C 2.560 180.161 177.584 0.029 0.000 1.170 35 A CA 1.716 53.772 52.037 0.032 0.000 0.636 35 A CB -1.390 17.625 19.000 0.025 0.000 0.810 35 A HN 1.207 nan 8.150 nan 0.000 0.448 36 A N 0.616 123.449 122.820 0.022 0.000 1.874 36 A HA -0.102 4.218 4.320 0.001 0.000 0.214 36 A C 1.999 179.593 177.584 0.017 0.000 1.189 36 A CA 1.488 53.535 52.037 0.018 0.000 0.615 36 A CB -0.505 18.503 19.000 0.014 0.000 0.830 36 A HN 0.760 nan 8.150 nan 0.000 0.443 37 E N -0.072 120.139 120.200 0.018 0.000 2.216 37 E HA 0.103 4.453 4.350 0.001 0.000 0.192 37 E C 1.908 178.517 176.600 0.016 0.000 0.988 37 E CA 0.822 57.230 56.400 0.014 0.000 0.834 37 E CB -0.352 29.355 29.700 0.012 0.000 0.772 37 E HN 0.419 nan 8.360 nan 0.000 0.479 38 A N 2.283 125.120 122.820 0.028 0.000 1.865 38 A HA -0.045 4.275 4.320 0.001 0.000 0.217 38 A C -1.195 176.402 177.584 0.021 0.000 1.191 38 A CA 0.642 52.701 52.037 0.037 0.000 0.623 38 A CB -1.530 17.513 19.000 0.071 0.000 0.826 38 A HN 0.279 nan 8.150 nan 0.000 0.444 39 P HA 0.092 nan 4.420 nan 0.000 0.265 39 P C -0.004 177.292 177.300 -0.006 0.000 1.193 39 P CA 0.385 63.493 63.100 0.013 0.000 0.765 39 P CB 0.213 31.925 31.700 0.020 0.000 0.823 40 N N -0.757 117.930 118.700 -0.023 0.000 2.857 40 N HA -0.230 4.510 4.740 0.001 0.000 0.242 40 N C 0.082 175.569 175.510 -0.037 0.000 0.983 40 N CA 1.341 54.372 53.050 -0.031 0.000 0.934 40 N CB -1.635 36.841 38.487 -0.018 0.000 1.115 40 N HN 0.594 nan 8.380 nan 0.000 0.593 41 A N 1.102 123.900 122.820 -0.036 0.000 2.546 41 A HA 0.158 4.478 4.320 0.001 0.000 0.243 41 A C 0.595 178.146 177.584 -0.055 0.000 1.063 41 A CA 0.556 52.571 52.037 -0.036 0.000 0.757 41 A CB 0.236 19.221 19.000 -0.025 0.000 0.991 41 A HN 0.208 nan 8.150 nan 0.000 0.503 42 K N 2.079 122.448 120.400 -0.051 0.000 2.253 42 K HA 0.456 4.777 4.320 0.001 0.000 0.277 42 K C -1.136 175.423 176.600 -0.069 0.000 1.053 42 K CA -0.272 55.977 56.287 -0.064 0.000 0.892 42 K CB 1.371 33.839 32.500 -0.053 0.000 1.102 42 K HN 0.444 nan 8.250 nan 0.000 0.469 43 V N 3.249 123.109 119.914 -0.090 0.000 2.417 43 V HA 0.187 4.307 4.120 0.001 0.000 0.291 43 V C 0.404 176.409 176.094 -0.148 0.000 1.024 43 V CA -0.784 61.457 62.300 -0.098 0.000 0.861 43 V CB 1.627 33.399 31.823 -0.085 0.000 0.985 43 V HN 0.782 nan 8.190 nan 0.000 0.436 47 L N 2.037 123.497 121.223 0.395 0.000 2.257 47 L HA 0.528 4.869 4.340 0.001 0.000 0.290 47 L C -1.046 175.952 176.870 0.213 0.000 1.044 47 L CA 0.308 55.344 54.840 0.328 0.000 0.810 47 L CB 1.246 43.557 42.059 0.421 0.000 1.193 47 L HN 0.469 nan 8.230 nan 0.000 0.425 48 S N 3.352 119.124 115.700 0.120 0.000 2.607 48 S HA 0.791 5.261 4.470 0.001 0.000 0.303 48 S C -0.823 173.793 174.600 0.027 0.000 1.086 48 S CA -0.677 57.565 58.200 0.071 0.000 0.995 48 S CB 2.087 65.311 63.200 0.039 0.000 1.084 48 S HN 0.406 nan 8.310 nan 0.000 0.507 49 V N 1.933 121.861 119.914 0.022 0.000 2.495 49 V HA 0.516 4.636 4.120 0.001 0.000 0.298 49 V C -0.280 175.806 176.094 -0.013 0.000 1.031 49 V CA -0.485 61.798 62.300 -0.029 0.000 0.871 49 V CB 1.632 33.464 31.823 0.015 0.000 0.988 49 V HN 0.828 nan 8.190 nan 0.000 0.432 50 E N 2.148 122.317 120.200 -0.051 0.000 2.293 50 E HA 0.562 4.912 4.350 0.001 0.000 0.270 50 E C 0.549 177.127 176.600 -0.036 0.000 0.879 50 E CA -0.057 56.329 56.400 -0.023 0.000 0.756 50 E CB 2.039 31.727 29.700 -0.020 0.000 1.208 50 E HN 0.985 nan 8.360 nan 0.000 0.428 51 G N 1.634 110.428 108.800 -0.009 0.000 2.136 51 G HA2 -0.282 3.679 3.960 0.001 0.000 0.242 51 G HA3 -0.282 3.679 3.960 0.001 0.000 0.242 51 G C 0.413 175.316 174.900 0.004 0.000 0.989 51 G CA 0.402 45.488 45.100 -0.023 0.000 0.682 51 G HN 0.605 nan 8.290 nan 0.000 0.522 52 A N -1.092 121.774 122.820 0.077 0.000 2.603 52 A HA 0.837 5.157 4.320 0.001 0.000 0.277 52 A C 1.176 178.955 177.584 0.325 0.000 1.158 52 A CA 1.284 53.440 52.037 0.198 0.000 0.962 52 A CB 0.157 19.284 19.000 0.211 0.000 1.189 52 A HN 2.112 nan 8.150 nan 0.000 0.552 53 A N 0.779 123.724 122.820 0.208 0.000 2.511 53 A HA 0.416 4.736 4.320 0.001 0.000 0.242 53 A C 0.504 178.145 177.584 0.094 0.000 1.069 53 A CA 0.662 52.797 52.037 0.164 0.000 0.763 53 A CB -0.146 18.907 19.000 0.088 0.000 1.001 53 A HN 0.554 nan 8.150 nan 0.000 0.498 54 D N 0.491 120.904 120.400 0.021 0.000 3.076 54 D HA -0.123 4.517 4.640 0.001 0.000 0.218 54 D C 0.504 176.806 176.300 0.003 0.000 1.156 54 D CA 1.652 55.638 54.000 -0.023 0.000 0.921 54 D CB -0.519 40.273 40.800 -0.012 0.000 1.113 54 D HN 0.682 nan 8.370 nan 0.000 0.418 55 K N -0.782 119.663 120.400 0.074 0.000 2.440 55 K HA 0.109 4.430 4.320 0.001 0.000 0.207 55 K C 0.505 177.198 176.600 0.155 0.000 1.112 55 K CA 0.123 56.479 56.287 0.115 0.000 1.036 55 K CB 0.913 33.507 32.500 0.156 0.000 0.935 55 K HN 0.480 nan 8.250 nan 0.000 0.564 56 Y N -2.776 117.502 120.300 -0.037 0.000 2.609 56 Y HA 0.733 5.283 4.550 0.001 0.000 0.342 56 Y C 0.191 176.001 175.900 -0.150 0.000 1.058 56 Y CA -0.959 57.057 58.100 -0.140 0.000 1.055 56 Y CB 1.289 39.553 38.460 -0.326 0.000 1.292 56 Y HN -0.191 nan 8.280 nan 0.000 0.476 57 A N 1.093 123.801 122.820 -0.186 0.000 1.570 57 A HA 0.669 4.989 4.320 0.001 0.000 0.212 57 A C 0.213 177.753 177.584 -0.074 0.000 1.855 57 A CA 0.342 52.253 52.037 -0.210 0.000 1.415 57 A CB -0.654 18.265 19.000 -0.135 0.000 1.376 57 A HN 1.408 nan 8.150 nan 0.000 0.370 58 A N 1.424 124.223 122.820 -0.035 0.000 2.269 58 A HA 0.611 4.931 4.320 0.001 0.000 0.302 58 A C 0.244 177.830 177.584 0.003 0.000 1.266 58 A CA 0.571 52.615 52.037 0.012 0.000 0.894 58 A CB -0.482 18.545 19.000 0.044 0.000 1.147 58 A HN 1.168 nan 8.150 nan 0.000 0.537 59 T N -0.393 114.194 114.554 0.055 0.000 2.903 59 T HA 0.791 5.141 4.350 0.001 0.000 0.299 59 T C -0.301 174.494 174.700 0.158 0.000 1.093 59 T CA -0.183 61.981 62.100 0.107 0.000 1.002 59 T CB 1.977 70.912 68.868 0.111 0.000 1.127 59 T HN 1.489 nan 8.240 nan 0.000 0.488 60 G N 1.782 110.735 108.800 0.255 0.000 2.704 60 G HA2 0.598 4.559 3.960 0.001 0.000 0.280 60 G HA3 0.598 4.559 3.960 0.001 0.000 0.280 60 G C -1.452 173.648 174.900 0.333 0.000 1.499 60 G CA -0.777 44.467 45.100 0.241 0.000 1.146 60 G HN 0.859 nan 8.290 nan 0.000 0.558 61 L N 2.342 123.590 121.223 0.041 0.000 2.406 61 L HA 0.423 4.764 4.340 0.001 0.000 0.272 61 L C -0.713 176.110 176.870 -0.079 0.000 0.980 61 L CA -1.005 53.915 54.840 0.134 0.000 0.831 61 L CB 2.265 44.404 42.059 0.134 0.000 1.253 61 L HN 0.539 nan 8.230 nan 0.000 0.406 62 H N 3.598 122.740 119.070 0.120 0.000 2.562 62 H HA 0.509 5.066 4.556 0.001 0.000 0.314 62 H C -0.478 174.731 175.328 -0.199 0.000 1.079 62 H CA 0.003 56.030 56.048 -0.035 0.000 1.349 62 H CB 1.257 31.009 29.762 -0.017 0.000 1.432 62 H HN 0.382 nan 8.280 nan 0.000 0.479 63 I N 4.024 124.350 120.570 -0.406 0.000 2.362 63 I HA 0.212 4.382 4.170 0.001 0.000 0.289 63 I C -0.279 175.651 176.117 -0.311 0.000 0.994 63 I CA -0.628 60.404 61.300 -0.446 0.000 1.158 63 I CB 1.190 38.636 38.000 -0.924 0.000 1.315 63 I HN 0.621 nan 8.210 nan 0.000 0.451 64 Q N 6.919 126.650 119.800 -0.114 0.000 2.399 64 Q HA 0.789 5.129 4.340 0.001 0.000 0.276 64 Q C -1.507 174.505 176.000 0.020 0.000 1.098 64 Q CA -0.763 54.929 55.803 -0.184 0.000 0.827 64 Q CB 2.783 31.421 28.738 -0.166 0.000 1.386 64 Q HN 0.564 nan 8.270 nan 0.000 0.443 65 F N -2.173 117.831 119.950 0.090 0.000 2.645 65 F HA 0.411 4.939 4.527 0.000 0.000 0.310 65 F C -0.648 175.230 175.800 0.131 0.000 1.102 65 F CA -1.489 56.595 58.000 0.139 0.000 0.952 65 F CB 0.967 40.082 39.000 0.192 0.000 1.326 65 F HN 0.524 nan 8.300 nan 0.000 0.456 66 D N 2.652 123.293 120.400 0.402 0.000 2.581 66 D HA 0.038 4.678 4.640 0.001 0.000 0.238 66 D C -1.698 174.808 176.300 0.343 0.000 1.145 66 D CA -0.770 53.422 54.000 0.319 0.000 0.866 66 D CB 1.383 42.428 40.800 0.408 0.000 1.151 66 D HN 0.300 nan 8.370 nan 0.000 0.500 67 P HA -0.081 nan 4.420 nan 0.000 0.228 67 P C 0.720 178.138 177.300 0.196 0.000 1.151 67 P CA 0.989 64.192 63.100 0.170 0.000 0.770 67 P CB 0.234 31.983 31.700 0.081 0.000 0.786 68 K N -1.129 119.396 120.400 0.209 0.000 2.296 68 K HA 0.054 4.375 4.320 0.001 0.000 0.200 68 K C 0.830 177.462 176.600 0.052 0.000 1.048 68 K CA 0.243 56.622 56.287 0.153 0.000 0.966 68 K CB -0.211 32.431 32.500 0.237 0.000 0.754 68 K HN 0.191 nan 8.250 nan 0.000 0.466 69 L N 1.202 122.476 121.223 0.084 0.000 2.453 69 L HA 0.168 4.508 4.340 0.001 0.000 0.261 69 L C 0.161 177.053 176.870 0.037 0.000 1.179 69 L CA -0.260 54.558 54.840 -0.036 0.000 0.813 69 L CB 0.532 42.559 42.059 -0.054 0.000 1.110 69 L HN -0.029 nan 8.230 nan 0.000 0.466 70 K N 2.195 122.545 120.400 -0.084 0.000 2.376 70 K HA 0.363 4.683 4.320 0.001 0.000 0.257 70 K C -1.250 175.254 176.600 -0.161 0.000 0.939 70 K CA -0.910 55.351 56.287 -0.043 0.000 0.809 70 K CB 1.740 34.230 32.500 -0.017 0.000 1.121 70 K HN 0.324 nan 8.250 nan 0.000 0.425 71 L N 5.946 127.081 121.223 -0.147 0.000 2.361 71 L HA 0.245 4.586 4.340 0.001 0.000 0.278 71 L C -0.751 176.077 176.870 -0.070 0.000 1.113 71 L CA 0.061 54.810 54.840 -0.152 0.000 0.849 71 L CB 0.393 42.423 42.059 -0.048 0.000 1.155 71 L HN 0.486 nan 8.230 nan 0.000 0.452 72 I N 7.567 128.090 120.570 -0.078 0.000 2.306 72 I HA 0.333 4.503 4.170 0.001 0.000 0.288 72 I C -1.978 174.107 176.117 -0.053 0.000 1.036 72 I CA -2.359 58.908 61.300 -0.054 0.000 1.221 72 I CB 0.415 38.384 38.000 -0.052 0.000 1.385 72 I HN 0.465 nan 8.210 nan 0.000 0.472 73 P HA 0.071 nan 4.420 nan 0.000 0.269 73 P C -0.245 177.038 177.300 -0.028 0.000 1.209 73 P CA -0.118 62.955 63.100 -0.045 0.000 0.776 73 P CB 0.553 32.234 31.700 -0.032 0.000 0.876 74 D N 0.745 121.133 120.400 -0.020 0.000 2.380 74 D HA -0.031 4.610 4.640 0.001 0.000 0.254 74 D C 0.931 177.228 176.300 -0.006 0.000 1.288 74 D CA -0.108 53.887 54.000 -0.009 0.000 1.008 74 D CB 0.016 40.817 40.800 0.002 0.000 1.099 74 D HN 0.370 nan 8.370 nan 0.000 0.537 75 E N -0.831 119.367 120.200 -0.003 0.000 2.219 75 E HA -0.175 4.176 4.350 0.001 0.000 0.198 75 E C 0.713 177.314 176.600 0.002 0.000 0.998 75 E CA 1.206 57.606 56.400 -0.001 0.000 0.818 75 E CB -0.096 29.604 29.700 -0.000 0.000 0.741 75 E HN 0.470 nan 8.360 nan 0.000 0.477 76 D N -0.861 119.541 120.400 0.005 0.000 2.340 76 D HA 0.042 4.682 4.640 0.001 0.000 0.220 76 D C 1.243 177.547 176.300 0.006 0.000 1.039 76 D CA 0.783 54.788 54.000 0.008 0.000 0.866 76 D CB 0.772 41.580 40.800 0.014 0.000 0.913 76 D HN 0.310 nan 8.370 nan 0.000 0.523 77 G N 0.839 109.640 108.800 0.001 0.000 2.159 77 G HA2 -0.247 3.714 3.960 0.001 0.000 0.256 77 G HA3 -0.247 3.714 3.960 0.001 0.000 0.256 77 G C 0.559 175.454 174.900 -0.008 0.000 0.977 77 G CA 0.181 45.279 45.100 -0.003 0.000 0.652 77 G HN 0.595 nan 8.290 nan 0.000 0.531 78 A N -0.149 122.670 122.820 -0.002 0.000 2.440 78 A HA 0.704 5.024 4.320 0.001 0.000 0.251 78 A C 1.497 179.052 177.584 -0.047 0.000 1.089 78 A CA 0.378 52.412 52.037 -0.004 0.000 0.779 78 A CB 0.289 19.309 19.000 0.034 0.000 1.022 78 A HN 0.711 nan 8.150 nan 0.000 0.492 79 L N 1.169 122.326 121.223 -0.109 0.000 2.240 79 L HA 0.193 4.533 4.340 0.001 0.000 0.211 79 L C 1.201 177.878 176.870 -0.322 0.000 1.106 79 L CA 1.210 55.898 54.840 -0.254 0.000 0.793 79 L CB -0.386 41.456 42.059 -0.363 0.000 0.927 79 L HN 0.814 nan 8.230 nan 0.000 0.446 80 A N -1.241 121.484 122.820 -0.159 0.000 2.606 80 A HA 0.698 5.018 4.320 0.001 0.000 0.293 80 A C -0.845 176.936 177.584 0.328 0.000 1.082 80 A CA -0.377 51.704 52.037 0.073 0.000 0.685 80 A CB 1.452 20.459 19.000 0.011 0.000 1.284 80 A HN -0.096 nan 8.150 nan 0.000 0.408 81 T N 1.352 116.158 114.554 0.420 0.000 2.824 81 T HA 0.652 5.002 4.350 0.001 0.000 0.282 81 T C 0.226 175.053 174.700 0.213 0.000 0.993 81 T CA 0.302 62.589 62.100 0.311 0.000 0.967 81 T CB 1.489 70.443 68.868 0.143 0.000 0.960 81 T HN 1.457 nan 8.240 nan 0.000 0.441 82 A N 2.489 125.216 122.820 -0.155 0.000 2.462 82 A HA 0.658 4.978 4.320 0.001 0.000 0.243 82 A C 0.901 178.313 177.584 -0.287 0.000 1.076 82 A CA -0.015 51.635 52.037 -0.645 0.000 0.773 82 A CB -0.039 18.485 19.000 -0.794 0.000 1.010 82 A HN 0.962 nan 8.150 nan 0.000 0.493 83 G N 0.108 108.741 108.800 -0.278 0.000 2.828 83 G HA2 0.420 4.380 3.960 0.001 0.000 0.244 83 G HA3 0.420 4.380 3.960 0.001 0.000 0.244 83 G C 0.763 175.588 174.900 -0.125 0.000 1.365 83 G CA -0.581 44.439 45.100 -0.132 0.000 1.041 83 G HN 0.696 nan 8.290 nan 0.000 0.560 84 R N -0.570 119.889 120.500 -0.069 0.000 2.105 84 R HA -0.132 4.208 4.340 0.001 0.000 0.239 84 R C 2.764 179.036 176.300 -0.047 0.000 1.135 84 R CA 1.364 57.433 56.100 -0.052 0.000 0.967 84 R CB -0.539 29.744 30.300 -0.028 0.000 0.861 84 R HN 0.453 nan 8.270 nan 0.000 0.442 85 A N 1.085 123.889 122.820 -0.028 0.000 1.978 85 A HA -0.079 4.241 4.320 0.001 0.000 0.220 85 A C 2.041 179.618 177.584 -0.011 0.000 1.170 85 A CA 1.730 53.783 52.037 0.027 0.000 0.636 85 A CB -0.235 18.824 19.000 0.098 0.000 0.810 85 A HN 0.374 nan 8.150 nan 0.000 0.448 86 A N -0.125 122.633 122.820 -0.103 0.000 2.379 86 A HA 0.213 4.533 4.320 0.001 0.000 0.236 86 A C 1.805 179.299 177.584 -0.150 0.000 1.272 86 A CA 0.424 52.365 52.037 -0.159 0.000 0.886 86 A CB -0.427 18.380 19.000 -0.321 0.000 0.962 86 A HN 0.671 nan 8.150 nan 0.000 0.504 87 R N -0.256 120.175 120.500 -0.114 0.000 2.148 87 R HA 0.010 4.350 4.340 0.001 0.000 0.227 87 R C 0.867 177.115 176.300 -0.086 0.000 1.103 87 R CA 1.542 57.585 56.100 -0.095 0.000 0.983 87 R CB -0.493 29.764 30.300 -0.071 0.000 0.874 87 R HN 0.466 nan 8.270 nan 0.000 0.451 88 L N 1.054 122.219 121.223 -0.095 0.000 2.554 88 L HA 0.266 4.606 4.340 0.001 0.000 0.225 88 L C 0.653 177.465 176.870 -0.097 0.000 1.104 88 L CA -0.332 54.455 54.840 -0.089 0.000 0.866 88 L CB 0.004 42.007 42.059 -0.092 0.000 1.047 88 L HN 0.038 nan 8.230 nan 0.000 0.468 89 L N 0.664 121.818 121.223 -0.115 0.000 2.453 89 L HA -0.002 4.338 4.340 0.001 0.000 0.272 89 L C 1.312 178.141 176.870 -0.068 0.000 1.182 89 L CA 0.167 54.943 54.840 -0.107 0.000 0.858 89 L CB 0.783 42.773 42.059 -0.114 0.000 1.120 89 L HN 0.119 nan 8.230 nan 0.000 0.474 90 E N 1.871 122.041 120.200 -0.050 0.000 2.158 90 E HA -0.035 4.315 4.350 0.001 0.000 0.191 90 E C -0.211 176.384 176.600 -0.008 0.000 0.982 90 E CA 0.538 56.921 56.400 -0.028 0.000 0.823 90 E CB 0.317 30.003 29.700 -0.024 0.000 0.766 90 E HN 0.355 nan 8.360 nan 0.000 0.468 91 L N 0.824 122.048 121.223 0.002 0.000 2.341 91 L HA 0.399 4.740 4.340 0.001 0.000 0.278 91 L C -1.494 175.411 176.870 0.057 0.000 1.005 91 L CA -0.345 54.514 54.840 0.032 0.000 0.818 91 L CB 1.219 43.300 42.059 0.038 0.000 1.259 91 L HN -0.279 nan 8.230 nan 0.000 0.418 92 K N 4.996 125.454 120.400 0.097 0.000 2.565 92 K HA 0.546 4.866 4.320 0.001 0.000 0.251 92 K C -1.713 175.054 176.600 0.278 0.000 0.956 92 K CA -0.881 55.526 56.287 0.201 0.000 0.809 92 K CB 2.289 34.838 32.500 0.083 0.000 1.267 92 K HN 0.674 nan 8.250 nan 0.000 0.438 93 K N -0.004 120.593 120.400 0.328 0.000 2.542 93 K HA 0.773 5.093 4.320 0.001 0.000 0.259 93 K C -1.694 174.836 176.600 -0.117 0.000 0.932 93 K CA -1.047 55.336 56.287 0.161 0.000 0.820 93 K CB 2.220 34.766 32.500 0.077 0.000 1.345 93 K HN 0.465 nan 8.250 nan 0.000 0.432 94 A N 2.331 125.045 122.820 -0.177 0.000 2.330 94 A HA 0.592 4.912 4.320 0.001 0.000 0.313 94 A C -1.039 176.476 177.584 -0.115 0.000 1.124 94 A CA -0.582 51.242 52.037 -0.354 0.000 0.774 94 A CB 0.877 19.600 19.000 -0.462 0.000 1.198 94 A HN 0.901 nan 8.150 nan 0.000 0.465 95 E N 1.531 121.714 120.200 -0.028 0.000 2.416 95 E HA 0.749 5.099 4.350 0.001 0.000 0.273 95 E C -0.250 176.429 176.600 0.132 0.000 0.935 95 E CA -1.003 55.436 56.400 0.065 0.000 0.784 95 E CB 1.785 31.553 29.700 0.114 0.000 1.301 95 E HN 0.823 nan 8.360 nan 0.000 0.454 96 A N 0.844 123.727 122.820 0.105 0.000 2.425 96 A HA 0.206 4.527 4.320 0.001 0.000 0.242 96 A C -0.215 177.450 177.584 0.135 0.000 1.077 96 A CA 0.597 52.708 52.037 0.122 0.000 0.781 96 A CB 0.528 19.574 19.000 0.077 0.000 1.020 96 A HN 0.833 nan 8.150 nan 0.000 0.494 97 D N -1.092 119.391 120.400 0.138 0.000 3.000 97 D HA 0.178 4.819 4.640 0.001 0.000 0.190 97 D C 0.831 177.156 176.300 0.041 0.000 1.503 97 D CA 1.358 55.419 54.000 0.102 0.000 1.496 97 D CB 0.271 41.172 40.800 0.168 0.000 1.163 97 D HN 0.720 nan 8.370 nan 0.000 0.231 98 T N -2.053 112.513 114.554 0.021 0.000 2.883 98 T HA 0.386 4.737 4.350 0.001 0.000 0.284 98 T C 0.388 175.086 174.700 -0.004 0.000 1.041 98 T CA -0.502 61.588 62.100 -0.017 0.000 1.007 98 T CB 1.108 69.936 68.868 -0.067 0.000 1.220 98 T HN -0.084 nan 8.240 nan 0.000 0.552 99 D N 1.124 121.517 120.400 -0.013 0.000 2.221 99 D HA -0.096 4.545 4.640 0.001 0.000 0.204 99 D C 1.216 177.518 176.300 0.004 0.000 0.982 99 D CA 1.311 55.324 54.000 0.022 0.000 0.857 99 D CB -0.077 40.734 40.800 0.019 0.000 0.934 99 D HN 0.761 nan 8.370 nan 0.000 0.475 100 N N -0.416 118.174 118.700 -0.182 0.000 2.416 100 N HA -0.022 4.718 4.740 0.001 0.000 0.267 100 N C -0.836 174.061 175.510 -1.023 0.000 1.294 100 N CA -0.236 52.430 53.050 -0.639 0.000 0.891 100 N CB 0.509 38.735 38.487 -0.435 0.000 1.238 100 N HN -0.029 nan 8.380 nan 0.000 0.508 101 S N -0.395 115.051 115.700 -0.424 0.000 2.565 101 S HA 0.775 5.246 4.470 0.001 0.000 0.269 101 S C -0.962 173.725 174.600 0.145 0.000 1.153 101 S CA -0.899 57.171 58.200 -0.216 0.000 0.835 101 S CB 1.289 64.378 63.200 -0.186 0.000 1.122 101 S HN 0.259 nan 8.310 nan 0.000 0.462 102 F N -0.706 119.261 119.950 0.028 0.000 2.643 102 F HA 0.909 5.437 4.527 0.001 0.000 0.314 102 F C -1.610 174.187 175.800 -0.006 0.000 1.096 102 F CA -1.611 56.395 58.000 0.011 0.000 0.953 102 F CB 1.020 39.990 39.000 -0.050 0.000 1.345 102 F HN 0.647 nan 8.300 nan 0.000 0.468 103 F N 2.166 122.041 119.950 -0.124 0.000 2.482 103 F HA 0.724 5.251 4.527 0.000 0.000 0.331 103 F C -0.455 175.144 175.800 -0.334 0.000 1.115 103 F CA -0.621 57.130 58.000 -0.415 0.000 0.955 103 F CB 1.635 40.394 39.000 -0.402 0.000 1.136 103 F HN 0.853 nan 8.300 nan 0.000 0.452 104 T N 2.840 116.710 114.554 -1.140 0.000 2.912 104 T HA 0.942 5.292 4.350 0.001 0.000 0.288 104 T C -0.879 173.125 174.700 -1.160 0.000 1.030 104 T CA -0.632 60.783 62.100 -1.141 0.000 1.020 104 T CB 1.675 69.778 68.868 -1.275 0.000 1.056 104 T HN 1.082 nan 8.240 nan 0.000 0.480 105 A N 1.661 124.135 122.820 -0.578 0.000 2.549 105 A HA 0.908 5.228 4.320 0.001 0.000 0.297 105 A C -0.083 177.560 177.584 0.099 0.000 1.061 105 A CA -0.743 51.135 52.037 -0.264 0.000 0.690 105 A CB 1.581 20.411 19.000 -0.283 0.000 1.287 105 A HN 1.521 nan 8.150 nan 0.000 0.402 106 T N -1.314 113.312 114.554 0.120 0.000 2.883 106 T HA 0.926 5.276 4.350 0.001 0.000 0.296 106 T C -0.103 174.635 174.700 0.064 0.000 1.117 106 T CA -0.227 61.944 62.100 0.118 0.000 1.006 106 T CB 1.822 70.764 68.868 0.122 0.000 1.191 106 T HN 2.195 nan 8.240 nan 0.000 0.508 107 G N -0.543 108.276 108.800 0.032 0.000 2.646 107 G HA2 0.668 4.628 3.960 0.001 0.000 0.291 107 G HA3 0.668 4.628 3.960 0.001 0.000 0.291 107 G C -1.412 173.476 174.900 -0.020 0.000 1.445 107 G CA -0.543 44.564 45.100 0.012 0.000 0.814 107 G HN 0.988 nan 8.290 nan 0.000 0.495 108 S N -1.990 113.692 115.700 -0.030 0.000 2.615 108 S HA 0.553 5.023 4.470 0.001 0.000 0.268 108 S C 0.939 175.517 174.600 -0.036 0.000 1.146 108 S CA 0.467 58.639 58.200 -0.046 0.000 0.818 108 S CB 1.118 64.265 63.200 -0.088 0.000 1.111 108 S HN 1.647 nan 8.310 nan 0.000 0.465 109 S N 0.344 116.023 115.700 -0.035 0.000 2.524 109 S HA 0.254 4.725 4.470 0.001 0.000 0.216 109 S C 0.684 175.265 174.600 -0.032 0.000 0.987 109 S CA 0.793 58.977 58.200 -0.026 0.000 0.909 109 S CB -0.383 62.805 63.200 -0.020 0.000 0.781 109 S HN 1.089 nan 8.310 nan 0.000 0.521 110 T N -0.525 113.999 114.554 -0.050 0.000 2.865 110 T HA 0.472 4.823 4.350 0.001 0.000 0.294 110 T C -0.934 173.714 174.700 -0.087 0.000 1.119 110 T CA -1.023 61.044 62.100 -0.055 0.000 1.007 110 T CB 0.931 69.768 68.868 -0.051 0.000 1.225 110 T HN -0.042 nan 8.240 nan 0.000 0.515 111 N N 2.780 121.428 118.700 -0.086 0.000 3.103 111 N HA 0.105 4.845 4.740 0.001 0.000 0.305 111 N C 0.181 175.586 175.510 -0.175 0.000 1.232 111 N CA -0.126 52.846 53.050 -0.130 0.000 1.190 111 N CB -0.276 38.166 38.487 -0.075 0.000 1.461 111 N HN 0.659 nan 8.380 nan 0.000 0.538 112 N N -1.074 117.498 118.700 -0.214 0.000 2.238 112 N HA 0.051 4.791 4.740 0.001 0.000 0.222 112 N C 0.724 176.046 175.510 -0.313 0.000 1.133 112 N CA -0.556 52.371 53.050 -0.205 0.000 0.854 112 N CB -0.051 38.356 38.487 -0.133 0.000 1.041 112 N HN 0.101 nan 8.380 nan 0.000 0.510 113 G N 0.430 108.864 108.800 -0.609 0.000 2.491 113 G HA2 0.258 4.219 3.960 0.001 0.000 0.238 113 G HA3 0.258 4.219 3.960 0.001 0.000 0.238 113 G C 0.003 174.654 174.900 -0.415 0.000 1.277 113 G CA -0.116 44.407 45.100 -0.962 0.000 0.851 113 G HN 0.090 nan 8.290 nan 0.000 0.573 114 K N 0.543 120.903 120.400 -0.067 0.000 2.331 114 K HA 0.388 4.708 4.320 0.001 0.000 0.238 114 K C -0.710 176.035 176.600 0.243 0.000 1.058 114 K CA -0.895 55.446 56.287 0.091 0.000 0.871 114 K CB 1.520 34.030 32.500 0.017 0.000 1.292 114 K HN 0.415 nan 8.250 nan 0.000 0.470 115 D N -0.497 119.995 120.400 0.153 0.000 2.348 115 D HA 0.599 5.239 4.640 0.001 0.000 0.249 115 D C 0.737 177.084 176.300 0.078 0.000 1.110 115 D CA 0.582 54.655 54.000 0.121 0.000 0.967 115 D CB 1.064 41.908 40.800 0.073 0.000 1.139 115 D HN 0.663 nan 8.370 nan 0.000 0.466 116 G N -1.104 107.731 108.800 0.058 0.000 2.306 116 G HA2 -0.099 3.862 3.960 0.001 0.000 0.262 116 G HA3 -0.099 3.862 3.960 0.001 0.000 0.262 116 G C -1.116 173.808 174.900 0.039 0.000 1.263 116 G CA -0.605 44.517 45.100 0.036 0.000 1.088 116 G HN 0.439 nan 8.290 nan 0.000 0.489 117 V N 1.568 121.496 119.914 0.024 0.000 2.439 117 V HA 0.322 4.442 4.120 0.001 0.000 0.271 117 V C 1.696 177.791 176.094 0.000 0.000 1.040 117 V CA 0.644 62.962 62.300 0.032 0.000 1.002 117 V CB 0.952 32.790 31.823 0.024 0.000 1.000 117 V HN 0.808 nan 8.190 nan 0.000 0.477 118 L N 5.775 127.019 121.223 0.035 0.000 2.102 118 L HA 0.306 4.646 4.340 0.001 0.000 0.202 118 L C 0.081 176.731 176.870 -0.367 0.000 1.076 118 L CA 1.398 56.184 54.840 -0.090 0.000 0.761 118 L CB 0.218 42.343 42.059 0.111 0.000 0.921 118 L HN 0.610 nan 8.230 nan 0.000 0.444 119 W N -1.379 120.022 121.300 0.170 0.000 3.138 119 W HA 0.546 5.206 4.660 0.001 0.000 0.331 119 W C -0.498 176.198 176.519 0.295 0.000 1.166 119 W CA -0.517 56.960 57.345 0.221 0.000 1.212 119 W CB 1.449 31.067 29.460 0.263 0.000 1.399 119 W HN -0.052 nan 8.180 nan 0.000 0.514 120 S N 2.363 118.364 115.700 0.502 0.000 2.536 120 S HA 0.926 5.396 4.470 0.001 0.000 0.298 120 S C -1.068 173.783 174.600 0.418 0.000 1.083 120 S CA -0.584 57.820 58.200 0.340 0.000 0.995 120 S CB 1.440 64.706 63.200 0.110 0.000 1.058 120 S HN 0.594 nan 8.310 nan 0.000 0.488 121 F N -0.971 119.029 119.950 0.083 0.000 2.741 121 F HA 0.811 5.338 4.527 0.000 0.000 0.313 121 F C -1.879 173.896 175.800 -0.042 0.000 1.153 121 F CA -1.375 56.614 58.000 -0.019 0.000 0.931 121 F CB 0.815 39.761 39.000 -0.091 0.000 1.335 121 F HN 0.435 nan 8.300 nan 0.000 0.460 122 V N 2.709 122.619 119.914 -0.008 0.000 2.487 122 V HA 0.581 4.701 4.120 0.001 0.000 0.298 122 V C -0.614 175.427 176.094 -0.089 0.000 1.028 122 V CA -0.651 61.586 62.300 -0.105 0.000 0.860 122 V CB 1.650 33.427 31.823 -0.076 0.000 0.991 122 V HN 0.723 nan 8.190 nan 0.000 0.427 123 L N 4.253 125.391 121.223 -0.142 0.000 2.346 123 L HA 0.613 4.953 4.340 0.001 0.000 0.276 123 L C -0.258 176.518 176.870 -0.157 0.000 1.006 123 L CA -0.447 54.281 54.840 -0.185 0.000 0.817 123 L CB 1.991 43.921 42.059 -0.215 0.000 1.272 123 L HN 0.623 nan 8.230 nan 0.000 0.421 124 Q N 2.010 121.717 119.800 -0.154 0.000 2.290 124 Q HA 0.422 4.762 4.340 0.001 0.000 0.259 124 Q C -1.010 174.887 176.000 -0.172 0.000 0.941 124 Q CA -0.705 55.021 55.803 -0.128 0.000 0.912 124 Q CB 1.917 30.601 28.738 -0.091 0.000 1.244 124 Q HN 0.465 nan 8.270 nan 0.000 0.441 125 V N 7.102 126.905 119.914 -0.185 0.000 2.655 125 V HA 0.167 4.287 4.120 0.001 0.000 0.300 125 V C -1.810 174.163 176.094 -0.202 0.000 1.044 125 V CA -1.053 61.075 62.300 -0.287 0.000 1.095 125 V CB 0.466 32.175 31.823 -0.191 0.000 0.952 125 V HN 0.832 nan 8.190 nan 0.000 0.485 126 P HA 0.110 nan 4.420 nan 0.000 0.272 126 P C 0.474 177.761 177.300 -0.022 0.000 1.240 126 P CA -0.030 63.020 63.100 -0.082 0.000 0.791 126 P CB 0.854 32.536 31.700 -0.029 0.000 0.978 127 A N 2.103 124.923 122.820 0.001 0.000 1.902 127 A HA -0.205 4.115 4.320 0.001 0.000 0.217 127 A C 1.412 179.017 177.584 0.034 0.000 1.181 127 A CA 2.156 54.202 52.037 0.014 0.000 0.623 127 A CB -1.568 17.440 19.000 0.013 0.000 0.818 127 A HN 0.643 nan 8.150 nan 0.000 0.443 128 D N 0.412 120.842 120.400 0.050 0.000 2.371 128 D HA 0.284 4.925 4.640 0.001 0.000 0.234 128 D C 0.629 176.983 176.300 0.090 0.000 1.049 128 D CA 0.428 54.465 54.000 0.062 0.000 0.907 128 D CB -0.843 39.994 40.800 0.062 0.000 0.891 128 D HN 0.417 nan 8.370 nan 0.000 0.531 129 A N 0.791 123.680 122.820 0.115 0.000 2.561 129 A HA 0.127 4.447 4.320 0.001 0.000 0.251 129 A C 0.464 178.112 177.584 0.107 0.000 1.062 129 A CA 0.001 52.142 52.037 0.172 0.000 0.761 129 A CB 0.124 19.237 19.000 0.188 0.000 0.986 129 A HN 0.185 nan 8.150 nan 0.000 0.510 130 Q N 2.737 122.590 119.800 0.088 0.000 2.248 130 Q HA 0.475 4.815 4.340 0.001 0.000 0.263 130 Q C -2.594 173.426 176.000 0.034 0.000 1.007 130 Q CA -2.302 53.529 55.803 0.046 0.000 0.877 130 Q CB 0.930 29.683 28.738 0.025 0.000 1.315 130 Q HN 0.522 nan 8.270 nan 0.000 0.454 131 P HA -0.054 nan 4.420 nan 0.000 0.266 131 P C 0.679 177.971 177.300 -0.013 0.000 1.193 131 P CA 1.179 64.285 63.100 0.010 0.000 0.770 131 P CB 0.383 32.087 31.700 0.007 0.000 0.836 132 G N 1.713 110.496 108.800 -0.028 0.000 2.299 132 G HA2 -0.208 3.753 3.960 0.001 0.000 0.237 132 G HA3 -0.208 3.753 3.960 0.001 0.000 0.237 132 G C -0.050 174.787 174.900 -0.105 0.000 1.027 132 G CA -0.014 45.050 45.100 -0.059 0.000 0.619 132 G HN 0.535 nan 8.290 nan 0.000 0.513 133 D N 1.255 121.584 120.400 -0.118 0.000 2.493 133 D HA 0.440 5.081 4.640 0.001 0.000 0.240 133 D C 0.466 176.564 176.300 -0.336 0.000 1.142 133 D CA 0.841 54.682 54.000 -0.266 0.000 0.872 133 D CB 1.089 41.737 40.800 -0.253 0.000 1.173 133 D HN 0.622 nan 8.370 nan 0.000 0.467 134 K N 2.502 122.623 120.400 -0.465 0.000 2.507 134 K HA 0.283 4.603 4.320 0.001 0.000 0.252 134 K C -1.628 174.745 176.600 -0.378 0.000 0.943 134 K CA -0.741 55.350 56.287 -0.327 0.000 0.808 134 K CB 0.701 33.044 32.500 -0.261 0.000 1.142 134 K HN 0.258 nan 8.250 nan 0.000 0.426 135 Y N 2.505 122.858 120.300 0.088 0.000 2.356 135 Y HA 0.246 4.796 4.550 0.001 0.000 0.334 135 Y C -0.125 175.888 175.900 0.188 0.000 0.958 135 Y CA -0.943 57.233 58.100 0.127 0.000 1.196 135 Y CB 1.159 39.697 38.460 0.130 0.000 1.137 135 Y HN 0.503 nan 8.280 nan 0.000 0.485 136 D N 2.569 123.139 120.400 0.283 0.000 2.372 136 D HA 0.339 4.979 4.640 0.001 0.000 0.243 136 D C -0.656 175.828 176.300 0.307 0.000 1.121 136 D CA 0.189 54.357 54.000 0.279 0.000 0.898 136 D CB 2.097 43.011 40.800 0.191 0.000 1.202 136 D HN 0.207 nan 8.370 nan 0.000 0.428 137 V N 2.590 122.678 119.914 0.290 0.000 2.569 137 V HA 0.286 4.407 4.120 0.001 0.000 0.301 137 V C -0.384 175.848 176.094 0.230 0.000 1.044 137 V CA -0.666 61.820 62.300 0.310 0.000 0.874 137 V CB 1.710 33.736 31.823 0.340 0.000 1.002 137 V HN 0.421 nan 8.190 nan 0.000 0.424 138 Q N 2.672 122.587 119.800 0.191 0.000 2.389 138 Q HA 0.655 4.995 4.340 0.001 0.000 0.277 138 Q C -1.276 174.780 176.000 0.093 0.000 1.082 138 Q CA -0.912 54.969 55.803 0.129 0.000 0.810 138 Q CB 3.237 32.038 28.738 0.105 0.000 1.374 138 Q HN 0.507 nan 8.270 nan 0.000 0.422 139 V N 1.380 121.352 119.914 0.096 0.000 2.555 139 V HA 0.569 4.689 4.120 0.001 0.000 0.286 139 V C -0.229 175.946 176.094 0.136 0.000 1.044 139 V CA -0.096 62.273 62.300 0.115 0.000 1.026 139 V CB 0.899 32.809 31.823 0.146 0.000 0.981 139 V HN 0.820 nan 8.190 nan 0.000 0.480 140 A N 4.870 127.771 122.820 0.134 0.000 2.365 140 A HA 0.765 5.086 4.320 0.001 0.000 0.318 140 A C -1.426 176.228 177.584 0.117 0.000 1.091 140 A CA -0.561 51.535 52.037 0.098 0.000 0.763 140 A CB 1.186 20.186 19.000 0.000 0.000 1.248 140 A HN 0.794 nan 8.150 nan 0.000 0.442 141 Y N 1.030 121.301 120.300 -0.050 0.000 2.393 141 Y HA 0.615 5.166 4.550 0.001 0.000 0.341 141 Y C -0.137 175.662 175.900 -0.169 0.000 0.988 141 Y CA -0.161 57.835 58.100 -0.174 0.000 1.078 141 Y CB 1.550 39.862 38.460 -0.246 0.000 1.203 141 Y HN 0.742 nan 8.280 nan 0.000 0.453 142 Q N 2.837 121.982 119.800 -1.093 0.000 2.379 142 Q HA 0.313 4.653 4.340 0.001 0.000 0.278 142 Q C -1.303 174.094 176.000 -1.006 0.000 1.068 142 Q CA -1.159 54.158 55.803 -0.811 0.000 0.816 142 Q CB 2.416 30.856 28.738 -0.497 0.000 1.387 142 Q HN 0.696 nan 8.270 nan 0.000 0.413 143 S N 1.441 116.819 115.700 -0.537 0.000 2.510 143 S HA 0.373 4.843 4.470 0.001 0.000 0.279 143 S C -0.660 173.783 174.600 -0.262 0.000 1.284 143 S CA 0.046 58.060 58.200 -0.309 0.000 1.059 143 S CB 0.189 63.312 63.200 -0.128 0.000 0.901 143 S HN 0.443 nan 8.310 nan 0.000 0.491 144 R N 1.463 121.833 120.500 -0.217 0.000 2.774 144 R HA 0.389 4.730 4.340 0.001 0.000 0.272 144 R C 0.936 177.170 176.300 -0.110 0.000 1.000 144 R CA -0.515 55.477 56.100 -0.180 0.000 0.906 144 R CB 1.339 31.509 30.300 -0.218 0.000 1.227 144 R HN 0.693 nan 8.270 nan 0.000 0.468 145 T N -3.549 110.947 114.554 -0.096 0.000 3.040 145 T HA 0.018 4.369 4.350 0.001 0.000 0.252 145 T C 0.875 175.541 174.700 -0.056 0.000 1.064 145 T CA 0.657 62.720 62.100 -0.062 0.000 1.110 145 T CB 0.110 68.946 68.868 -0.052 0.000 0.921 145 T HN 0.659 nan 8.240 nan 0.000 0.480 146 T N -0.227 114.277 114.554 -0.083 0.000 2.916 146 T HA 0.520 4.870 4.350 0.001 0.000 0.292 146 T C -0.591 174.018 174.700 -0.152 0.000 1.055 146 T CA -0.811 61.239 62.100 -0.083 0.000 1.009 146 T CB 1.271 70.094 68.868 -0.075 0.000 1.118 146 T HN 0.038 nan 8.240 nan 0.000 0.497 147 N N 0.934 119.534 118.700 -0.168 0.000 2.714 147 N HA -0.145 4.595 4.740 0.001 0.000 0.252 147 N C -0.356 174.999 175.510 -0.259 0.000 1.014 147 N CA 0.788 53.580 53.050 -0.431 0.000 0.735 147 N CB -1.238 36.671 38.487 -0.964 0.000 0.924 147 N HN 0.840 nan 8.380 nan 0.000 0.540 148 E N 0.353 120.543 120.200 -0.016 0.000 2.442 148 E HA -0.014 4.336 4.350 0.001 0.000 0.262 148 E C -0.178 176.545 176.600 0.205 0.000 1.004 148 E CA 0.072 56.505 56.400 0.054 0.000 0.928 148 E CB 0.527 30.285 29.700 0.097 0.000 0.937 148 E HN 0.113 nan 8.360 nan 0.000 0.446 149 D N 3.061 123.550 120.400 0.149 0.000 2.343 149 D HA 0.237 4.877 4.640 0.001 0.000 0.255 149 D C -0.323 176.236 176.300 0.432 0.000 1.187 149 D CA 0.367 54.530 54.000 0.272 0.000 0.875 149 D CB 0.568 41.336 40.800 -0.052 0.000 1.136 149 D HN 0.208 nan 8.370 nan 0.000 0.469 150 L N 1.969 123.564 121.223 0.619 0.000 2.466 150 L HA 0.510 4.850 4.340 0.001 0.000 0.258 150 L C -1.119 176.118 176.870 0.611 0.000 0.973 150 L CA -0.983 54.220 54.840 0.605 0.000 0.826 150 L CB 2.458 44.732 42.059 0.358 0.000 1.372 150 L HN 0.229 nan 8.230 nan 0.000 0.409 151 F N 1.623 121.771 119.950 0.330 0.000 3.164 151 F HA 0.587 5.114 4.527 0.001 0.000 0.375 151 F C -0.444 175.420 175.800 0.108 0.000 1.257 151 F CA 0.104 58.161 58.000 0.095 0.000 1.171 151 F CB 1.480 40.357 39.000 -0.204 0.000 1.588 151 F HN 0.447 nan 8.300 nan 0.000 0.604 152 T N 3.100 117.623 114.554 -0.051 0.000 2.665 152 T HA 0.393 4.744 4.350 0.001 0.000 0.303 152 T C -1.357 173.360 174.700 0.028 0.000 1.334 152 T CA -0.657 61.489 62.100 0.077 0.000 1.011 152 T CB 1.083 70.040 68.868 0.147 0.000 1.573 152 T HN 0.609 nan 8.240 nan 0.000 0.492 153 N N 0.192 118.928 118.700 0.060 0.000 2.530 153 N HA 0.393 5.133 4.740 0.001 0.000 0.283 153 N C 1.289 176.813 175.510 0.023 0.000 1.238 153 N CA -0.506 52.565 53.050 0.035 0.000 0.971 153 N CB -0.287 38.228 38.487 0.046 0.000 1.195 153 N HN 0.253 nan 8.380 nan 0.000 0.583 154 V N 0.300 120.216 119.914 0.004 0.000 2.295 154 V HA -0.192 3.928 4.120 0.001 0.000 0.246 154 V C 2.027 178.133 176.094 0.020 0.000 1.049 154 V CA 1.831 64.134 62.300 0.004 0.000 1.024 154 V CB -0.793 31.025 31.823 -0.009 0.000 0.648 154 V HN 0.664 nan 8.190 nan 0.000 0.447 155 K N -0.396 120.018 120.400 0.023 0.000 2.365 155 K HA 0.003 4.323 4.320 0.001 0.000 0.199 155 K C 0.533 177.158 176.600 0.041 0.000 1.045 155 K CA 0.114 56.419 56.287 0.029 0.000 0.962 155 K CB -0.045 32.470 32.500 0.025 0.000 0.759 155 K HN 0.350 nan 8.250 nan 0.000 0.469 156 K N 2.273 122.705 120.400 0.052 0.000 3.257 156 K HA -0.172 4.148 4.320 0.001 0.000 0.270 156 K C -0.588 176.052 176.600 0.067 0.000 0.984 156 K CA 0.956 57.285 56.287 0.070 0.000 0.739 156 K CB -1.347 31.197 32.500 0.074 0.000 1.351 156 K HN 0.461 nan 8.250 nan 0.000 0.463 157 D N -0.937 119.499 120.400 0.060 0.000 2.507 157 D HA 0.058 4.699 4.640 0.001 0.000 0.280 157 D C 1.074 177.412 176.300 0.064 0.000 1.219 157 D CA -0.470 53.563 54.000 0.054 0.000 1.085 157 D CB 0.329 41.154 40.800 0.042 0.000 1.134 157 D HN 0.187 nan 8.370 nan 0.000 0.583 158 E N -0.573 119.661 120.200 0.056 0.000 2.110 158 E HA -0.287 4.064 4.350 0.001 0.000 0.193 158 E C 1.642 178.283 176.600 0.067 0.000 0.988 158 E CA 1.132 57.569 56.400 0.062 0.000 0.804 158 E CB 0.017 29.748 29.700 0.051 0.000 0.745 158 E HN 0.606 nan 8.360 nan 0.000 0.458 159 E N -0.488 119.746 120.200 0.057 0.000 2.085 159 E HA -0.165 4.186 4.350 0.001 0.000 0.194 159 E C 1.984 178.633 176.600 0.081 0.000 0.994 159 E CA 1.268 57.703 56.400 0.058 0.000 0.801 159 E CB -0.299 29.427 29.700 0.044 0.000 0.743 159 E HN 0.362 nan 8.360 nan 0.000 0.453 160 G N 1.411 110.264 108.800 0.088 0.000 2.402 160 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 160 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 160 G C 1.583 176.568 174.900 0.142 0.000 1.162 160 G CA 0.373 45.541 45.100 0.113 0.000 0.777 160 G HN 0.249 nan 8.290 nan 0.000 0.539 161 L N -0.007 121.297 121.223 0.135 0.000 2.056 161 L HA 0.150 4.491 4.340 0.001 0.000 0.207 161 L C 1.720 178.691 176.870 0.167 0.000 1.078 161 L CA 0.400 55.338 54.840 0.164 0.000 0.749 161 L CB -0.317 41.825 42.059 0.139 0.000 0.901 161 L HN 0.162 nan 8.230 nan 0.000 0.433 165 A N 1.576 124.342 122.820 -0.091 0.000 1.902 165 A HA -0.176 4.144 4.320 0.001 0.000 0.217 165 A C 1.626 179.072 177.584 -0.231 0.000 1.181 165 A CA 1.393 53.258 52.037 -0.286 0.000 0.623 165 A CB -1.155 17.899 19.000 0.090 0.000 0.818 165 A HN 0.746 nan 8.150 nan 0.000 0.443 166 W N 1.338 122.524 121.300 -0.191 0.000 2.333 166 W HA -0.194 4.466 4.660 0.001 0.000 0.316 166 W C 1.892 178.247 176.519 -0.274 0.000 1.215 166 W CA 2.544 59.780 57.345 -0.181 0.000 1.278 166 W CB -0.934 28.444 29.460 -0.136 0.000 1.154 166 W HN 0.379 nan 8.180 nan 0.000 0.486 167 T N 1.556 115.976 114.554 -0.223 0.000 2.635 167 T HA -0.271 4.080 4.350 0.001 0.000 0.267 167 T C 1.509 175.825 174.700 -0.639 0.000 1.040 167 T CA 2.390 64.178 62.100 -0.519 0.000 1.156 167 T CB -0.907 67.493 68.868 -0.780 0.000 0.863 167 T HN 0.021 nan 8.240 nan 0.000 0.430 168 F N 1.318 120.984 119.950 -0.473 0.000 2.512 168 F HA 0.076 4.604 4.527 0.001 0.000 0.296 168 F C 2.768 178.319 175.800 -0.415 0.000 1.110 168 F CA 0.907 58.634 58.000 -0.455 0.000 1.446 168 F CB -0.800 37.806 39.000 -0.656 0.000 1.092 168 F HN 0.278 nan 8.300 nan 0.000 0.554 169 T N -4.170 110.182 114.554 -0.336 0.000 3.040 169 T HA 0.036 4.386 4.350 0.001 0.000 0.252 169 T C 1.461 175.921 174.700 -0.399 0.000 1.064 169 T CA 0.616 62.548 62.100 -0.280 0.000 1.110 169 T CB 0.189 68.921 68.868 -0.227 0.000 0.921 169 T HN 0.074 nan 8.240 nan 0.000 0.480 170 Q N -0.169 119.218 119.800 -0.688 0.000 2.089 170 Q HA 0.351 4.692 4.340 0.001 0.000 0.227 170 Q C 1.551 177.089 176.000 -0.771 0.000 0.774 170 Q CA 0.511 55.783 55.803 -0.885 0.000 0.960 170 Q CB 1.089 28.814 28.738 -1.687 0.000 1.179 170 Q HN 0.594 nan 8.270 nan 0.000 0.460 171 G N 0.165 108.577 108.800 -0.647 0.000 3.575 171 G HA2 0.253 4.213 3.960 0.001 0.000 0.273 171 G HA3 0.253 4.213 3.960 0.001 0.000 0.273 171 G C 0.284 175.052 174.900 -0.221 0.000 1.053 171 G CA -0.018 44.883 45.100 -0.330 0.000 0.803 171 G HN -0.014 nan 8.290 nan 0.000 0.528 172 I N 1.371 121.823 120.570 -0.197 0.000 2.321 172 I HA 0.275 4.446 4.170 0.001 0.000 0.291 172 I C -0.379 175.702 176.117 -0.061 0.000 0.998 172 I CA -0.755 60.477 61.300 -0.113 0.000 1.227 172 I CB 1.408 39.372 38.000 -0.060 0.000 1.368 172 I HN 0.110 nan 8.210 nan 0.000 0.466 173 E N 6.906 127.083 120.200 -0.038 0.000 2.035 173 E HA 0.173 4.523 4.350 0.001 0.000 0.271 173 E C -0.516 176.091 176.600 0.011 0.000 0.953 173 E CA -0.639 55.755 56.400 -0.010 0.000 0.777 173 E CB 0.782 30.474 29.700 -0.013 0.000 1.104 173 E HN 0.423 nan 8.360 nan 0.000 0.408 174 Q N 1.711 121.533 119.800 0.037 0.000 2.417 174 Q HA 0.329 4.670 4.340 0.001 0.000 0.241 174 Q C 0.219 176.252 176.000 0.056 0.000 1.008 174 Q CA 0.009 55.853 55.803 0.068 0.000 0.901 174 Q CB 1.564 30.360 28.738 0.096 0.000 1.259 174 Q HN 0.661 nan 8.270 nan 0.000 0.489 175 G N -0.047 108.790 108.800 0.062 0.000 3.108 175 G HA2 0.765 4.725 3.960 0.001 0.000 0.268 175 G HA3 0.765 4.725 3.960 0.001 0.000 0.268 175 G C -1.480 173.457 174.900 0.061 0.000 1.361 175 G CA -0.602 44.449 45.100 -0.082 0.000 1.047 175 G HN 0.642 nan 8.290 nan 0.000 0.540 176 Y N -2.995 117.368 120.300 0.106 0.000 2.774 176 Y HA 0.656 5.206 4.550 0.001 0.000 0.346 176 Y C -1.470 174.499 175.900 0.115 0.000 1.222 176 Y CA -1.524 56.651 58.100 0.124 0.000 1.088 176 Y CB 1.051 39.570 38.460 0.098 0.000 1.354 176 Y HN 0.466 nan 8.280 nan 0.000 0.455 177 I N 2.952 123.781 120.570 0.431 0.000 2.382 177 I HA 0.362 4.533 4.170 0.001 0.000 0.286 177 I C -0.939 175.430 176.117 0.420 0.000 1.002 177 I CA -0.664 60.852 61.300 0.360 0.000 1.135 177 I CB 1.866 40.001 38.000 0.226 0.000 1.288 177 I HN 0.713 nan 8.210 nan 0.000 0.448 178 Q N 5.616 125.615 119.800 0.332 0.000 2.387 178 Q HA 0.757 5.097 4.340 0.001 0.000 0.273 178 Q C -1.631 174.448 176.000 0.132 0.000 1.089 178 Q CA -0.966 54.929 55.803 0.153 0.000 0.824 178 Q CB 2.794 31.513 28.738 -0.031 0.000 1.367 178 Q HN 0.354 nan 8.270 nan 0.000 0.443 179 V N 1.517 121.479 119.914 0.080 0.000 2.427 179 V HA 0.206 4.326 4.120 0.001 0.000 0.286 179 V C 0.089 176.200 176.094 0.028 0.000 1.034 179 V CA -0.652 61.690 62.300 0.069 0.000 0.893 179 V CB 1.160 33.030 31.823 0.078 0.000 0.982 179 V HN 0.833 nan 8.190 nan 0.000 0.452 180 E N 2.387 122.606 120.200 0.032 0.000 2.502 180 E HA 0.094 4.445 4.350 0.001 0.000 0.261 180 E C 0.179 176.783 176.600 0.007 0.000 0.974 180 E CA 0.004 56.415 56.400 0.018 0.000 0.936 180 E CB 0.533 30.246 29.700 0.022 0.000 0.926 180 E HN 0.871 nan 8.360 nan 0.000 0.459 181 S N 2.200 117.898 115.700 -0.003 0.000 2.554 181 S HA 0.351 4.821 4.470 0.001 0.000 0.278 181 S C 0.040 174.639 174.600 -0.002 0.000 1.242 181 S CA -0.982 57.214 58.200 -0.007 0.000 1.051 181 S CB 1.986 65.176 63.200 -0.017 0.000 0.986 181 S HN 0.489 nan 8.310 nan 0.000 0.502 182 T N 0.000 114.554 114.554 -0.000 0.000 3.816 182 T HA 0.000 4.350 4.350 0.001 0.000 0.228 182 T CA 0.000 62.101 62.100 0.002 0.000 1.349 182 T CB 0.000 68.871 68.868 0.004 0.000 0.612 182 T HN 0.000 nan 8.240 nan 0.000 0.658