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 1lob_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.049 0.000 1.109 1 T CA 0.000 62.123 62.100 0.038 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 E N 0.908 121.144 120.200 0.060 0.000 2.293 2 E HA 0.727 5.077 4.350 0.001 0.000 0.270 2 E C -0.997 175.651 176.600 0.079 0.000 0.879 2 E CA -0.886 55.560 56.400 0.078 0.000 0.756 2 E CB 2.494 32.263 29.700 0.114 0.000 1.208 2 E HN 0.420 nan 8.360 nan 0.000 0.428 3 T N 1.142 115.742 114.554 0.078 0.000 2.909 3 T HA 0.521 4.872 4.350 0.001 0.000 0.299 3 T C -1.130 173.623 174.700 0.088 0.000 1.073 3 T CA -0.458 61.689 62.100 0.078 0.000 0.999 3 T CB 1.798 70.702 68.868 0.060 0.000 1.098 3 T HN 0.341 nan 8.240 nan 0.000 0.477 4 T N 2.478 117.089 114.554 0.095 0.000 2.921 4 T HA 0.740 5.091 4.350 0.001 0.000 0.297 4 T C -1.129 173.624 174.700 0.088 0.000 1.013 4 T CA -0.678 61.493 62.100 0.119 0.000 0.990 4 T CB 1.495 70.453 68.868 0.150 0.000 1.023 4 T HN 0.574 nan 8.240 nan 0.000 0.447 5 S N 2.081 117.840 115.700 0.099 0.000 2.570 5 S HA 0.924 5.395 4.470 0.001 0.000 0.270 5 S C -1.462 173.205 174.600 0.111 0.000 1.149 5 S CA -1.076 57.131 58.200 0.013 0.000 0.837 5 S CB 1.633 64.830 63.200 -0.004 0.000 1.124 5 S HN 0.860 nan 8.310 nan 0.000 0.465 6 F N -1.320 118.549 119.950 -0.135 0.000 2.769 6 F HA 0.804 5.332 4.527 0.001 0.000 0.313 6 F C -1.200 174.532 175.800 -0.114 0.000 1.146 6 F CA -0.803 57.115 58.000 -0.137 0.000 0.934 6 F CB 0.740 39.574 39.000 -0.278 0.000 1.283 6 F HN 0.695 nan 8.300 nan 0.000 0.443 7 S N 1.386 117.135 115.700 0.082 0.000 2.536 7 S HA 0.860 5.331 4.470 0.001 0.000 0.271 7 S C -1.491 173.143 174.600 0.056 0.000 1.134 7 S CA -0.743 57.457 58.200 -0.000 0.000 0.897 7 S CB 1.826 64.996 63.200 -0.050 0.000 1.094 7 S HN 0.874 nan 8.310 nan 0.000 0.473 8 I N 2.116 122.669 120.570 -0.029 0.000 2.542 8 I HA 0.268 4.439 4.170 0.001 0.000 0.278 8 I C 0.529 176.477 176.117 -0.282 0.000 1.069 8 I CA -0.483 60.675 61.300 -0.237 0.000 1.100 8 I CB 1.884 39.585 38.000 -0.498 0.000 1.204 8 I HN 0.754 nan 8.210 nan 0.000 0.470 9 T N 3.376 117.830 114.554 -0.167 0.000 3.085 9 T HA 0.053 4.404 4.350 0.001 0.000 0.263 9 T C 0.501 175.151 174.700 -0.083 0.000 1.127 9 T CA 1.219 63.267 62.100 -0.088 0.000 1.103 9 T CB -0.091 68.749 68.868 -0.046 0.000 0.921 9 T HN 0.389 nan 8.240 nan 0.000 0.510 10 K N 0.363 120.656 120.400 -0.178 0.000 2.587 10 K HA 0.329 4.650 4.320 0.001 0.000 0.256 10 K C -1.887 174.639 176.600 -0.124 0.000 0.974 10 K CA -0.522 55.733 56.287 -0.053 0.000 0.855 10 K CB 0.914 33.416 32.500 0.004 0.000 1.292 10 K HN -0.063 nan 8.250 nan 0.000 0.444 11 F N 1.456 121.458 119.950 0.088 0.000 2.396 11 F HA 0.503 5.030 4.527 0.002 0.000 0.343 11 F C 1.288 177.143 175.800 0.091 0.000 1.104 11 F CA 0.205 58.267 58.000 0.103 0.000 1.161 11 F CB 1.627 40.698 39.000 0.119 0.000 1.146 11 F HN 0.538 nan 8.300 nan 0.000 0.522 12 G N 2.117 111.061 108.800 0.240 0.000 2.667 12 G HA2 0.449 4.410 3.960 0.001 0.000 0.310 12 G HA3 0.449 4.410 3.960 0.001 0.000 0.310 12 G C -2.109 172.893 174.900 0.171 0.000 1.259 12 G CA -1.348 43.850 45.100 0.163 0.000 1.019 12 G HN 0.390 nan 8.290 nan 0.000 0.496 13 P HA -0.008 nan 4.420 nan 0.000 0.226 13 P C -0.104 177.244 177.300 0.081 0.000 1.153 13 P CA 1.011 64.167 63.100 0.093 0.000 0.777 13 P CB 0.497 32.235 31.700 0.064 0.000 0.794 14 D N 0.211 120.669 120.400 0.096 0.000 2.551 14 D HA 0.134 4.775 4.640 0.001 0.000 0.294 14 D C -0.400 175.983 176.300 0.137 0.000 1.201 14 D CA -0.432 53.623 54.000 0.092 0.000 0.941 14 D CB -0.264 40.573 40.800 0.061 0.000 0.995 14 D HN -0.264 nan 8.370 nan 0.000 0.502 15 Q N 1.510 121.445 119.800 0.225 0.000 2.673 15 Q HA 0.198 4.538 4.340 0.001 0.000 0.224 15 Q C 0.600 176.738 176.000 0.231 0.000 1.226 15 Q CA 0.014 55.974 55.803 0.261 0.000 1.019 15 Q CB 0.569 29.561 28.738 0.424 0.000 1.312 15 Q HN 0.390 nan 8.270 nan 0.000 0.566 16 Q N 0.679 120.555 119.800 0.125 0.000 2.488 16 Q HA -0.058 4.283 4.340 0.001 0.000 0.211 16 Q C 0.427 176.415 176.000 -0.020 0.000 0.967 16 Q CA 0.654 56.499 55.803 0.071 0.000 0.926 16 Q CB 0.331 29.092 28.738 0.037 0.000 0.992 16 Q HN 0.603 nan 8.270 nan 0.000 0.506 17 N N -0.222 118.449 118.700 -0.049 0.000 2.314 17 N HA 0.031 4.772 4.740 0.001 0.000 0.200 17 N C -0.432 174.910 175.510 -0.281 0.000 1.135 17 N CA 0.152 53.086 53.050 -0.193 0.000 0.835 17 N CB 0.288 38.686 38.487 -0.149 0.000 0.989 17 N HN 0.019 nan 8.380 nan 0.000 0.478 18 L N 0.660 121.753 121.223 -0.216 0.000 2.342 18 L HA 0.558 4.899 4.340 0.001 0.000 0.271 18 L C -0.299 176.302 176.870 -0.448 0.000 1.008 18 L CA -0.967 53.645 54.840 -0.380 0.000 0.818 18 L CB 2.070 43.822 42.059 -0.512 0.000 1.296 18 L HN -0.015 nan 8.230 nan 0.000 0.427 19 I N 2.418 122.710 120.570 -0.462 0.000 2.339 19 I HA 0.336 4.507 4.170 0.001 0.000 0.290 19 I C -0.898 174.981 176.117 -0.397 0.000 0.994 19 I CA -0.326 60.800 61.300 -0.291 0.000 1.191 19 I CB 0.969 38.858 38.000 -0.184 0.000 1.343 19 I HN 0.297 nan 8.210 nan 0.000 0.458 20 F N 4.807 124.756 119.950 -0.003 0.000 2.399 20 F HA 0.504 5.031 4.527 0.001 0.000 0.334 20 F C 0.424 176.230 175.800 0.011 0.000 1.097 20 F CA -0.287 57.721 58.000 0.013 0.000 1.076 20 F CB 1.135 40.155 39.000 0.034 0.000 1.162 20 F HN 0.377 nan 8.300 nan 0.000 0.495 21 Q N 0.769 120.680 119.800 0.186 0.000 2.451 21 Q HA 0.589 4.930 4.340 0.001 0.000 0.281 21 Q C 0.468 176.529 176.000 0.102 0.000 1.099 21 Q CA -0.577 55.289 55.803 0.106 0.000 0.806 21 Q CB 2.500 31.266 28.738 0.047 0.000 1.419 21 Q HN 0.865 nan 8.270 nan 0.000 0.427 22 G N 1.643 110.481 108.800 0.063 0.000 2.622 22 G HA2 -0.322 3.639 3.960 0.001 0.000 0.307 22 G HA3 -0.322 3.639 3.960 0.001 0.000 0.307 22 G C -0.187 174.761 174.900 0.079 0.000 1.226 22 G CA 0.652 45.785 45.100 0.054 0.000 0.997 22 G HN 0.729 nan 8.290 nan 0.000 0.551 23 D N 2.021 122.477 120.400 0.093 0.000 2.463 23 D HA 0.419 5.059 4.640 0.001 0.000 0.224 23 D C 1.087 177.505 176.300 0.197 0.000 1.174 23 D CA 0.747 54.824 54.000 0.129 0.000 0.829 23 D CB -0.105 40.763 40.800 0.113 0.000 0.993 23 D HN 0.694 nan 8.370 nan 0.000 0.497 24 G N 0.683 109.595 108.800 0.187 0.000 2.432 24 G HA2 0.422 4.382 3.960 0.001 0.000 0.257 24 G HA3 0.422 4.382 3.960 0.001 0.000 0.257 24 G C -0.509 174.509 174.900 0.196 0.000 1.238 24 G CA -0.131 45.083 45.100 0.190 0.000 0.838 24 G HN 0.160 nan 8.290 nan 0.000 0.547 25 Y N -1.496 118.767 120.300 -0.062 0.000 2.764 25 Y HA 0.783 5.334 4.550 0.001 0.000 0.331 25 Y C -0.560 175.216 175.900 -0.206 0.000 1.280 25 Y CA -1.403 56.447 58.100 -0.416 0.000 1.065 25 Y CB 1.087 39.359 38.460 -0.313 0.000 1.319 25 Y HN 0.538 nan 8.280 nan 0.000 0.453 26 T N 0.970 115.458 114.554 -0.110 0.000 2.841 26 T HA 0.680 5.031 4.350 0.001 0.000 0.283 26 T C -1.402 173.375 174.700 0.129 0.000 1.000 26 T CA -0.128 61.967 62.100 -0.008 0.000 0.977 26 T CB 1.205 70.148 68.868 0.126 0.000 0.979 26 T HN 0.931 nan 8.240 nan 0.000 0.446 27 T N 2.803 117.409 114.554 0.086 0.000 3.087 27 T HA 0.367 4.718 4.350 0.001 0.000 0.351 27 T C -1.059 173.702 174.700 0.101 0.000 1.520 27 T CA -0.550 61.639 62.100 0.148 0.000 1.111 27 T CB 0.935 69.985 68.868 0.303 0.000 1.353 27 T HN 0.791 nan 8.240 nan 0.000 0.481 28 K N 2.907 123.368 120.400 0.101 0.000 3.077 28 K HA -0.174 4.147 4.320 0.001 0.000 0.264 28 K C 0.325 176.983 176.600 0.096 0.000 1.008 28 K CA 1.777 58.115 56.287 0.085 0.000 0.740 28 K CB -1.172 31.370 32.500 0.071 0.000 1.273 28 K HN 0.703 nan 8.250 nan 0.000 0.477 29 E N -3.210 117.066 120.200 0.126 0.000 3.496 29 E HA -0.252 4.099 4.350 0.001 0.000 0.300 29 E C -0.176 176.569 176.600 0.241 0.000 0.877 29 E CA 1.622 58.123 56.400 0.169 0.000 1.050 29 E CB -1.245 28.529 29.700 0.123 0.000 1.532 29 E HN 0.665 nan 8.360 nan 0.000 0.447 30 R N 0.094 120.696 120.500 0.171 0.000 2.740 30 R HA 0.544 4.885 4.340 0.001 0.000 0.282 30 R C -0.624 175.612 176.300 -0.107 0.000 0.969 30 R CA -0.899 55.252 56.100 0.084 0.000 0.918 30 R CB 1.064 31.376 30.300 0.020 0.000 1.175 30 R HN 0.017 nan 8.270 nan 0.000 0.464 31 L N 2.723 123.672 121.223 -0.457 0.000 2.260 31 L HA 0.416 4.757 4.340 0.001 0.000 0.289 31 L C -0.627 176.043 176.870 -0.333 0.000 1.057 31 L CA 0.306 54.807 54.840 -0.564 0.000 0.811 31 L CB 1.121 42.526 42.059 -1.091 0.000 1.184 31 L HN 0.748 nan 8.230 nan 0.000 0.429 32 T N 2.995 117.321 114.554 -0.380 0.000 2.758 32 T HA 0.426 4.776 4.350 0.001 0.000 0.285 32 T C 1.124 175.666 174.700 -0.263 0.000 0.981 32 T CA -0.682 61.208 62.100 -0.351 0.000 0.965 32 T CB 0.754 69.316 68.868 -0.509 0.000 0.927 32 T HN 0.642 nan 8.240 nan 0.000 0.448 33 L N 2.313 123.483 121.223 -0.088 0.000 2.162 33 L HA 0.231 4.571 4.340 0.001 0.000 0.205 33 L C 1.184 178.069 176.870 0.025 0.000 1.086 33 L CA 0.517 55.360 54.840 0.005 0.000 0.778 33 L CB 0.004 42.117 42.059 0.091 0.000 0.928 33 L HN 0.672 nan 8.230 nan 0.000 0.446 34 T N -0.436 114.132 114.554 0.024 0.000 2.933 34 T HA 0.354 4.705 4.350 0.001 0.000 0.305 34 T C -0.576 174.148 174.700 0.039 0.000 1.092 34 T CA -0.685 61.446 62.100 0.051 0.000 1.008 34 T CB 2.656 71.570 68.868 0.077 0.000 1.102 34 T HN -0.069 nan 8.240 nan 0.000 0.469 35 K N 0.934 121.374 120.400 0.066 0.000 2.209 35 K HA 0.728 5.048 4.320 0.001 0.000 0.238 35 K C 0.142 176.779 176.600 0.063 0.000 1.028 35 K CA -0.737 55.591 56.287 0.069 0.000 0.935 35 K CB 0.579 33.138 32.500 0.098 0.000 1.162 35 K HN 0.579 nan 8.250 nan 0.000 0.485 36 A N 1.466 124.321 122.820 0.058 0.000 2.990 36 A HA 0.331 4.652 4.320 0.001 0.000 0.282 36 A C -0.796 176.816 177.584 0.047 0.000 1.688 36 A CA -0.161 51.908 52.037 0.053 0.000 1.391 36 A CB -0.458 18.572 19.000 0.050 0.000 1.112 36 A HN 0.275 nan 8.150 nan 0.000 0.588 37 V N 2.470 122.411 119.914 0.045 0.000 3.012 37 V HA 0.346 4.467 4.120 0.001 0.000 0.307 37 V C 0.104 176.217 176.094 0.031 0.000 1.166 37 V CA -0.910 61.413 62.300 0.038 0.000 0.974 37 V CB 2.322 34.173 31.823 0.047 0.000 1.040 37 V HN 0.944 nan 8.190 nan 0.000 0.428 38 R N 2.250 122.762 120.500 0.021 0.000 2.707 38 R HA 0.286 4.627 4.340 0.001 0.000 0.270 38 R C 0.513 176.821 176.300 0.014 0.000 1.083 38 R CA 0.323 56.429 56.100 0.011 0.000 1.182 38 R CB 0.013 30.315 30.300 0.005 0.000 1.084 38 R HN 0.875 nan 8.270 nan 0.000 0.528 39 N N -0.837 117.867 118.700 0.007 0.000 2.727 39 N HA -0.211 4.529 4.740 0.001 0.000 0.249 39 N C -0.849 174.675 175.510 0.022 0.000 1.048 39 N CA 1.126 54.183 53.050 0.012 0.000 0.714 39 N CB -0.955 37.539 38.487 0.011 0.000 0.959 39 N HN 0.724 nan 8.380 nan 0.000 0.544 40 T N -3.966 110.606 114.554 0.030 0.000 2.926 40 T HA 0.796 5.147 4.350 0.001 0.000 0.289 40 T C -0.276 174.448 174.700 0.041 0.000 1.054 40 T CA -0.816 61.306 62.100 0.038 0.000 1.015 40 T CB 2.613 71.511 68.868 0.050 0.000 1.167 40 T HN -0.084 nan 8.240 nan 0.000 0.526 41 V N 0.362 120.300 119.914 0.040 0.000 2.623 41 V HA 0.806 4.927 4.120 0.001 0.000 0.304 41 V C 0.256 176.376 176.094 0.044 0.000 1.054 41 V CA -0.612 61.707 62.300 0.032 0.000 0.882 41 V CB 1.713 33.542 31.823 0.011 0.000 1.002 41 V HN 1.386 nan 8.190 nan 0.000 0.424 42 G N 4.154 112.984 108.800 0.050 0.000 2.617 42 G HA2 0.797 4.758 3.960 0.001 0.000 0.306 42 G HA3 0.797 4.758 3.960 0.001 0.000 0.306 42 G C -1.092 173.845 174.900 0.062 0.000 1.360 42 G CA -0.782 44.360 45.100 0.071 0.000 0.983 42 G HN 0.588 nan 8.290 nan 0.000 0.496 43 R N 0.304 120.849 120.500 0.076 0.000 2.771 43 R HA 0.815 5.155 4.340 0.001 0.000 0.274 43 R C -1.095 175.241 176.300 0.061 0.000 0.987 43 R CA -1.019 55.125 56.100 0.072 0.000 0.908 43 R CB 2.627 32.972 30.300 0.074 0.000 1.213 43 R HN 0.705 nan 8.270 nan 0.000 0.468 44 A N 2.686 125.498 122.820 -0.013 0.000 2.398 44 A HA 0.654 4.974 4.320 0.001 0.000 0.301 44 A C -0.990 176.473 177.584 -0.202 0.000 1.041 44 A CA -0.727 51.198 52.037 -0.187 0.000 0.711 44 A CB 1.166 20.021 19.000 -0.241 0.000 1.240 44 A HN 0.547 nan 8.150 nan 0.000 0.420 45 L N 1.750 122.823 121.223 -0.250 0.000 2.346 45 L HA 0.428 4.768 4.340 0.001 0.000 0.274 45 L C -0.478 176.271 176.870 -0.203 0.000 1.007 45 L CA -0.988 53.714 54.840 -0.231 0.000 0.818 45 L CB 1.570 43.515 42.059 -0.191 0.000 1.284 45 L HN 0.792 nan 8.230 nan 0.000 0.424 46 Y N 1.106 121.233 120.300 -0.289 0.000 2.497 46 Y HA -0.062 4.489 4.550 0.001 0.000 0.334 46 Y C 1.546 177.277 175.900 -0.283 0.000 1.199 46 Y CA 0.060 57.949 58.100 -0.351 0.000 1.425 46 Y CB 1.314 39.532 38.460 -0.403 0.000 1.291 46 Y HN 0.761 nan 8.280 nan 0.000 0.562 47 S N 1.540 116.726 115.700 -0.857 0.000 2.383 47 S HA -0.102 4.368 4.470 0.001 0.000 0.227 47 S C 1.073 175.352 174.600 -0.536 0.000 1.026 47 S CA 0.724 58.567 58.200 -0.595 0.000 0.981 47 S CB -0.519 62.370 63.200 -0.518 0.000 0.818 47 S HN 0.557 nan 8.310 nan 0.000 0.472 48 S N 3.436 118.714 115.700 -0.703 0.000 2.528 48 S HA 0.404 4.874 4.470 0.001 0.000 0.277 48 S C -2.571 171.983 174.600 -0.077 0.000 1.297 48 S CA -1.604 56.440 58.200 -0.260 0.000 1.052 48 S CB 0.013 63.152 63.200 -0.100 0.000 0.917 48 S HN 0.163 nan 8.310 nan 0.000 0.492 49 P HA 0.150 nan 4.420 nan 0.000 0.265 49 P C -0.593 176.707 177.300 0.000 0.000 1.187 49 P CA -0.028 63.041 63.100 -0.052 0.000 0.766 49 P CB 0.204 31.856 31.700 -0.079 0.000 0.820 50 I N -0.786 119.793 120.570 0.015 0.000 2.603 50 I HA 0.386 4.556 4.170 0.001 0.000 0.300 50 I C -0.498 175.665 176.117 0.076 0.000 1.017 50 I CA -0.694 60.641 61.300 0.058 0.000 1.098 50 I CB 1.845 39.888 38.000 0.072 0.000 1.279 50 I HN 0.300 nan 8.210 nan 0.000 0.437 51 H N 5.119 124.187 119.070 -0.004 0.000 3.004 51 H HA 0.286 4.843 4.556 0.001 0.000 0.267 51 H C 0.462 175.801 175.328 0.019 0.000 1.165 51 H CA -0.323 55.709 56.048 -0.027 0.000 1.450 51 H CB 1.141 30.888 29.762 -0.024 0.000 1.488 51 H HN 0.801 nan 8.280 nan 0.000 0.478 52 I N 6.451 127.115 120.570 0.157 0.000 3.035 52 I HA 0.036 4.207 4.170 0.001 0.000 0.271 52 I C -0.226 176.041 176.117 0.250 0.000 1.190 52 I CA 0.269 61.679 61.300 0.184 0.000 1.472 52 I CB 0.240 38.351 38.000 0.185 0.000 1.116 52 I HN 0.555 nan 8.210 nan 0.000 0.443 53 W N -0.796 120.500 121.300 -0.008 0.000 3.025 53 W HA 0.495 5.156 4.660 0.001 0.000 0.343 53 W C -1.917 174.518 176.519 -0.141 0.000 1.246 53 W CA -1.059 56.249 57.345 -0.062 0.000 1.178 53 W CB 0.331 29.803 29.460 0.021 0.000 1.463 53 W HN -0.164 nan 8.180 nan 0.000 0.578 54 D N 0.315 120.652 120.400 -0.104 0.000 2.757 54 D HA 0.325 4.966 4.640 0.001 0.000 0.249 54 D C 0.845 177.128 176.300 -0.028 0.000 1.168 54 D CA -0.295 53.553 54.000 -0.254 0.000 0.870 54 D CB 2.349 43.015 40.800 -0.223 0.000 1.411 54 D HN 0.340 nan 8.370 nan 0.000 0.525 55 S N 3.325 118.913 115.700 -0.188 0.000 2.436 55 S HA -0.102 4.369 4.470 0.001 0.000 0.228 55 S C 1.713 176.371 174.600 0.098 0.000 1.014 55 S CA 0.508 58.759 58.200 0.086 0.000 0.950 55 S CB -0.009 63.194 63.200 0.005 0.000 0.784 55 S HN 0.452 nan 8.310 nan 0.000 0.504 56 K N 1.064 121.487 120.400 0.038 0.000 2.097 56 K HA 0.005 4.326 4.320 0.001 0.000 0.206 56 K C 1.425 178.060 176.600 0.057 0.000 1.049 56 K CA 1.714 58.027 56.287 0.044 0.000 0.933 56 K CB -0.152 32.364 32.500 0.028 0.000 0.717 56 K HN 0.434 nan 8.250 nan 0.000 0.442 57 T N -2.010 112.584 114.554 0.065 0.000 2.985 57 T HA 0.170 4.520 4.350 0.001 0.000 0.254 57 T C 0.850 175.609 174.700 0.099 0.000 1.021 57 T CA 0.358 62.499 62.100 0.067 0.000 0.957 57 T CB 0.982 69.878 68.868 0.046 0.000 1.047 57 T HN 0.406 nan 8.240 nan 0.000 0.511 58 G N 2.587 111.485 108.800 0.164 0.000 2.189 58 G HA2 -0.264 3.696 3.960 0.001 0.000 0.267 58 G HA3 -0.264 3.696 3.960 0.001 0.000 0.267 58 G C 0.048 175.061 174.900 0.187 0.000 0.975 58 G CA -0.147 45.077 45.100 0.208 0.000 0.644 58 G HN 0.454 nan 8.290 nan 0.000 0.537 59 N N -0.033 118.757 118.700 0.150 0.000 2.508 59 N HA 0.464 5.205 4.740 0.001 0.000 0.264 59 N C 0.462 176.089 175.510 0.194 0.000 1.216 59 N CA 0.652 53.777 53.050 0.126 0.000 0.943 59 N CB 1.911 40.441 38.487 0.072 0.000 1.113 59 N HN 0.989 nan 8.380 nan 0.000 0.447 60 V N -1.295 118.734 119.914 0.190 0.000 2.864 60 V HA 0.879 5.000 4.120 0.001 0.000 0.314 60 V C -0.109 176.128 176.094 0.238 0.000 1.073 60 V CA -1.111 61.349 62.300 0.268 0.000 0.956 60 V CB 1.455 33.461 31.823 0.304 0.000 1.023 60 V HN 0.708 nan 8.190 nan 0.000 0.435 61 A N 3.448 126.433 122.820 0.276 0.000 2.371 61 A HA 0.524 4.845 4.320 0.001 0.000 0.257 61 A C 0.240 178.038 177.584 0.357 0.000 1.089 61 A CA -0.555 51.642 52.037 0.267 0.000 0.794 61 A CB -0.163 18.998 19.000 0.269 0.000 1.029 61 A HN 0.944 nan 8.150 nan 0.000 0.488 62 N N 0.550 119.394 118.700 0.240 0.000 2.518 62 N HA 0.619 5.359 4.740 0.001 0.000 0.283 62 N C -0.904 174.768 175.510 0.271 0.000 1.119 62 N CA 0.358 53.517 53.050 0.181 0.000 0.983 62 N CB 1.144 39.666 38.487 0.058 0.000 1.139 62 N HN 0.590 nan 8.380 nan 0.000 0.465 63 F N -1.271 118.794 119.950 0.191 0.000 2.645 63 F HA 0.721 5.248 4.527 0.001 0.000 0.310 63 F C -1.116 174.733 175.800 0.083 0.000 1.102 63 F CA -1.153 56.917 58.000 0.116 0.000 0.952 63 F CB 0.952 40.028 39.000 0.126 0.000 1.326 63 F HN 0.145 nan 8.300 nan 0.000 0.456 64 V N 0.688 120.778 119.914 0.294 0.000 2.971 64 V HA 0.834 4.955 4.120 0.001 0.000 0.309 64 V C -1.479 174.691 176.094 0.126 0.000 1.130 64 V CA 0.057 62.443 62.300 0.143 0.000 0.964 64 V CB 2.178 34.011 31.823 0.018 0.000 1.029 64 V HN 1.280 nan 8.190 nan 0.000 0.427 65 T N 3.764 118.341 114.554 0.040 0.000 2.909 65 T HA 0.767 5.118 4.350 0.001 0.000 0.299 65 T C -0.995 173.652 174.700 -0.088 0.000 1.073 65 T CA -0.201 61.856 62.100 -0.071 0.000 0.999 65 T CB 1.677 70.425 68.868 -0.199 0.000 1.098 65 T HN 0.959 nan 8.240 nan 0.000 0.477 66 S N 2.601 118.264 115.700 -0.062 0.000 2.548 66 S HA 0.934 5.404 4.470 0.001 0.000 0.286 66 S C -1.414 173.222 174.600 0.059 0.000 1.098 66 S CA -0.759 57.379 58.200 -0.105 0.000 0.930 66 S CB 1.130 64.275 63.200 -0.092 0.000 1.070 66 S HN 0.755 nan 8.310 nan 0.000 0.480 67 F N -1.363 118.582 119.950 -0.008 0.000 2.693 67 F HA 0.803 5.330 4.527 0.001 0.000 0.309 67 F C -0.578 175.274 175.800 0.087 0.000 1.129 67 F CA -0.924 57.116 58.000 0.068 0.000 0.948 67 F CB 1.163 40.239 39.000 0.128 0.000 1.315 67 F HN 0.543 nan 8.300 nan 0.000 0.447 68 T N 0.729 115.462 114.554 0.298 0.000 2.863 68 T HA 0.841 5.192 4.350 0.001 0.000 0.285 68 T C -1.205 173.655 174.700 0.266 0.000 1.009 68 T CA -0.531 61.664 62.100 0.160 0.000 0.989 68 T CB 1.580 70.473 68.868 0.042 0.000 1.004 68 T HN 1.188 nan 8.240 nan 0.000 0.455 69 F N 1.047 120.977 119.950 -0.033 0.000 2.643 69 F HA 0.876 5.404 4.527 0.001 0.000 0.314 69 F C -2.008 173.722 175.800 -0.116 0.000 1.096 69 F CA -1.440 56.475 58.000 -0.141 0.000 0.953 69 F CB 1.135 39.854 39.000 -0.469 0.000 1.345 69 F HN 0.471 nan 8.300 nan 0.000 0.468 70 V N 2.871 122.752 119.914 -0.055 0.000 2.638 70 V HA 0.468 4.589 4.120 0.001 0.000 0.306 70 V C -0.488 175.643 176.094 0.061 0.000 1.052 70 V CA -0.714 61.544 62.300 -0.070 0.000 0.885 70 V CB 1.844 33.658 31.823 -0.015 0.000 0.999 70 V HN 0.744 nan 8.190 nan 0.000 0.424 71 I N 3.660 124.290 120.570 0.101 0.000 2.339 71 I HA 0.429 4.600 4.170 0.001 0.000 0.290 71 I C -0.820 175.355 176.117 0.097 0.000 0.994 71 I CA -0.194 61.205 61.300 0.165 0.000 1.191 71 I CB 1.618 39.785 38.000 0.278 0.000 1.343 71 I HN 0.534 nan 8.210 nan 0.000 0.458 72 D N 6.358 126.806 120.400 0.079 0.000 2.440 72 D HA 0.609 5.250 4.640 0.001 0.000 0.239 72 D C -0.875 175.462 176.300 0.061 0.000 1.084 72 D CA -0.067 53.967 54.000 0.055 0.000 0.843 72 D CB 1.848 42.674 40.800 0.042 0.000 1.097 72 D HN 0.586 nan 8.370 nan 0.000 0.531 73 A N 4.024 126.879 122.820 0.059 0.000 2.354 73 A HA 0.677 4.998 4.320 0.001 0.000 0.321 73 A C -1.769 175.848 177.584 0.056 0.000 1.125 73 A CA -1.264 50.812 52.037 0.065 0.000 0.799 73 A CB 1.145 20.192 19.000 0.078 0.000 1.293 73 A HN 0.331 nan 8.150 nan 0.000 0.452 74 P HA -0.125 nan 4.420 nan 0.000 0.217 74 P C -0.103 177.230 177.300 0.055 0.000 1.151 74 P CA 2.148 65.278 63.100 0.050 0.000 0.849 74 P CB -0.058 31.672 31.700 0.050 0.000 0.787 75 N N -5.374 113.371 118.700 0.075 0.000 3.227 75 N HA 0.177 4.917 4.740 0.001 0.000 0.241 75 N C -0.187 175.391 175.510 0.113 0.000 1.480 75 N CA -0.689 52.420 53.050 0.097 0.000 0.886 75 N CB -0.184 38.378 38.487 0.125 0.000 1.406 75 N HN -0.442 nan 8.380 nan 0.000 0.514 76 S N -1.128 114.639 115.700 0.111 0.000 2.603 76 S HA 0.037 4.507 4.470 0.001 0.000 0.229 76 S C 0.308 174.916 174.600 0.013 0.000 0.972 76 S CA 0.496 58.708 58.200 0.020 0.000 0.935 76 S CB -0.652 62.499 63.200 -0.081 0.000 0.769 76 S HN 0.485 nan 8.310 nan 0.000 0.536 77 Y N 1.508 121.816 120.300 0.013 0.000 2.301 77 Y HA 0.233 4.783 4.550 0.001 0.000 0.295 77 Y C 1.006 176.942 175.900 0.060 0.000 1.126 77 Y CA 0.192 58.306 58.100 0.025 0.000 1.154 77 Y CB 0.122 38.596 38.460 0.023 0.000 1.075 77 Y HN 0.134 nan 8.280 nan 0.000 0.534 78 N N 1.314 120.173 118.700 0.264 0.000 2.801 78 N HA 0.296 5.037 4.740 0.001 0.000 0.235 78 N C -1.401 174.212 175.510 0.171 0.000 1.069 78 N CA 0.205 53.377 53.050 0.204 0.000 0.946 78 N CB 1.560 40.133 38.487 0.143 0.000 1.212 78 N HN -0.136 nan 8.380 nan 0.000 0.509 79 V N 0.763 120.798 119.914 0.201 0.000 2.577 79 V HA 0.870 4.991 4.120 0.001 0.000 0.303 79 V C -0.306 175.928 176.094 0.234 0.000 1.042 79 V CA -0.772 61.632 62.300 0.173 0.000 0.872 79 V CB 1.580 33.481 31.823 0.132 0.000 0.998 79 V HN 0.646 nan 8.190 nan 0.000 0.423 80 A N 2.779 125.696 122.820 0.162 0.000 2.601 80 A HA 0.670 4.990 4.320 0.001 0.000 0.291 80 A C -0.218 177.425 177.584 0.099 0.000 1.075 80 A CA -0.353 51.766 52.037 0.137 0.000 0.671 80 A CB 1.684 20.603 19.000 -0.135 0.000 1.277 80 A HN 0.646 nan 8.150 nan 0.000 0.417 81 D N -0.333 120.133 120.400 0.111 0.000 2.380 81 D HA 0.399 5.039 4.640 0.001 0.000 0.212 81 D C 0.840 177.288 176.300 0.247 0.000 1.021 81 D CA 1.790 55.888 54.000 0.163 0.000 0.884 81 D CB 1.148 42.014 40.800 0.110 0.000 1.001 81 D HN 1.285 nan 8.370 nan 0.000 0.506 82 G N 0.303 109.259 108.800 0.260 0.000 2.369 82 G HA2 0.179 4.139 3.960 0.001 0.000 0.295 82 G HA3 0.179 4.139 3.960 0.001 0.000 0.295 82 G C -2.066 173.041 174.900 0.344 0.000 1.298 82 G CA -0.901 44.402 45.100 0.338 0.000 0.940 82 G HN 0.048 nan 8.290 nan 0.000 0.536 83 F N 0.058 120.112 119.950 0.174 0.000 2.588 83 F HA 0.844 5.371 4.527 0.001 0.000 0.310 83 F C -0.326 175.578 175.800 0.173 0.000 1.082 83 F CA -0.319 57.734 58.000 0.088 0.000 0.929 83 F CB 2.620 41.578 39.000 -0.069 0.000 1.254 83 F HN 0.692 nan 8.300 nan 0.000 0.455 84 T N 5.301 119.501 114.554 -0.589 0.000 2.903 84 T HA 0.484 4.834 4.350 0.001 0.000 0.299 84 T C -2.018 172.431 174.700 -0.418 0.000 1.093 84 T CA -0.374 61.563 62.100 -0.271 0.000 1.002 84 T CB 1.173 69.971 68.868 -0.117 0.000 1.127 84 T HN 0.456 nan 8.240 nan 0.000 0.488 85 F N 5.536 125.363 119.950 -0.205 0.000 2.458 85 F HA 0.762 5.289 4.527 0.001 0.000 0.336 85 F C -1.351 174.463 175.800 0.024 0.000 1.114 85 F CA -1.338 56.548 58.000 -0.189 0.000 0.987 85 F CB 0.574 39.555 39.000 -0.032 0.000 1.130 85 F HN 0.543 nan 8.300 nan 0.000 0.458 86 F N 4.780 124.233 119.950 -0.828 0.000 2.629 86 F HA 0.838 5.365 4.527 0.001 0.000 0.316 86 F C -1.876 173.481 175.800 -0.737 0.000 1.081 86 F CA -1.922 55.713 58.000 -0.608 0.000 0.954 86 F CB 1.138 39.887 39.000 -0.418 0.000 1.337 86 F HN 0.279 nan 8.300 nan 0.000 0.474 87 I N 1.902 122.284 120.570 -0.313 0.000 2.466 87 I HA 0.802 4.972 4.170 0.001 0.000 0.289 87 I C -0.480 175.607 176.117 -0.050 0.000 1.026 87 I CA -0.728 60.393 61.300 -0.298 0.000 1.078 87 I CB 1.669 39.551 38.000 -0.196 0.000 1.249 87 I HN 1.057 nan 8.210 nan 0.000 0.429 88 A N 6.283 129.079 122.820 -0.041 0.000 2.588 88 A HA 0.874 5.195 4.320 0.001 0.000 0.290 88 A C -2.884 174.700 177.584 -0.001 0.000 1.136 88 A CA -1.323 50.736 52.037 0.036 0.000 0.681 88 A CB 0.822 19.914 19.000 0.155 0.000 1.282 88 A HN 0.435 nan 8.150 nan 0.000 0.421 89 P HA 0.198 nan 4.420 nan 0.000 0.267 89 P C 1.062 178.345 177.300 -0.028 0.000 1.201 89 P CA -0.282 62.812 63.100 -0.010 0.000 0.775 89 P CB 0.464 32.158 31.700 -0.010 0.000 0.854 90 V N 1.268 121.158 119.914 -0.040 0.000 2.380 90 V HA -0.232 3.888 4.120 0.001 0.000 0.251 90 V C 1.344 177.407 176.094 -0.050 0.000 1.063 90 V CA 2.473 64.740 62.300 -0.055 0.000 1.055 90 V CB -1.108 30.678 31.823 -0.062 0.000 0.657 90 V HN 0.727 nan 8.190 nan 0.000 0.455 91 D N -1.097 119.278 120.400 -0.041 0.000 2.370 91 D HA 0.012 4.653 4.640 0.001 0.000 0.230 91 D C 0.849 177.127 176.300 -0.036 0.000 1.143 91 D CA 0.035 54.011 54.000 -0.040 0.000 0.834 91 D CB -0.582 40.195 40.800 -0.038 0.000 0.944 91 D HN 0.303 nan 8.370 nan 0.000 0.504 92 T N 0.277 114.815 114.554 -0.027 0.000 2.934 92 T HA 0.114 4.465 4.350 0.001 0.000 0.306 92 T C -0.107 174.573 174.700 -0.033 0.000 1.042 92 T CA 0.189 62.274 62.100 -0.025 0.000 1.145 92 T CB 0.417 69.305 68.868 0.034 0.000 0.982 92 T HN 0.078 nan 8.240 nan 0.000 0.544 93 K N 4.558 124.918 120.400 -0.067 0.000 2.395 93 K HA 0.478 4.799 4.320 0.001 0.000 0.247 93 K C -2.699 173.831 176.600 -0.117 0.000 0.973 93 K CA -2.363 53.882 56.287 -0.070 0.000 0.828 93 K CB 1.873 34.337 32.500 -0.061 0.000 1.272 93 K HN 0.328 nan 8.250 nan 0.000 0.439 94 P HA -0.061 nan 4.420 nan 0.000 0.264 94 P C -0.576 176.638 177.300 -0.143 0.000 1.183 94 P CA 0.234 63.252 63.100 -0.137 0.000 0.763 94 P CB 0.630 32.283 31.700 -0.079 0.000 0.807 95 Q N 0.922 120.613 119.800 -0.182 0.000 2.915 95 Q HA 0.311 4.652 4.340 0.001 0.000 0.186 95 Q C 0.112 176.040 176.000 -0.121 0.000 1.106 95 Q CA -0.223 55.483 55.803 -0.163 0.000 0.700 95 Q CB -0.566 28.046 28.738 -0.210 0.000 4.029 95 Q HN 0.289 nan 8.270 nan 0.000 0.362 96 T N 1.258 115.733 114.554 -0.132 0.000 2.916 96 T HA 0.331 4.682 4.350 0.001 0.000 0.303 96 T C 0.550 175.282 174.700 0.053 0.000 1.025 96 T CA 0.138 62.193 62.100 -0.076 0.000 1.142 96 T CB 0.492 69.201 68.868 -0.265 0.000 0.947 96 T HN 0.546 nan 8.240 nan 0.000 0.544 97 G N 1.230 110.072 108.800 0.069 0.000 2.514 97 G HA2 0.515 4.475 3.960 0.001 0.000 0.245 97 G HA3 0.515 4.475 3.960 0.001 0.000 0.245 97 G C 0.972 175.971 174.900 0.165 0.000 1.488 97 G CA -0.133 45.021 45.100 0.090 0.000 1.063 97 G HN 1.138 nan 8.290 nan 0.000 0.557 98 G N -0.618 108.247 108.800 0.107 0.000 2.652 98 G HA2 -0.046 3.914 3.960 0.001 0.000 0.318 98 G HA3 -0.046 3.914 3.960 0.001 0.000 0.318 98 G C 1.575 176.555 174.900 0.134 0.000 1.295 98 G CA 1.273 46.425 45.100 0.088 0.000 0.999 98 G HN 1.780 nan 8.290 nan 0.000 0.548 99 G N -1.430 107.464 108.800 0.158 0.000 2.479 99 G HA2 -0.009 3.952 3.960 0.001 0.000 0.220 99 G HA3 -0.009 3.952 3.960 0.001 0.000 0.220 99 G C 1.426 176.424 174.900 0.164 0.000 1.115 99 G CA 1.656 46.902 45.100 0.242 0.000 0.757 99 G HN 0.652 nan 8.290 nan 0.000 0.560 100 Y N -0.084 120.334 120.300 0.196 0.000 2.578 100 Y HA 0.288 4.839 4.550 0.001 0.000 0.297 100 Y C 1.586 177.507 175.900 0.035 0.000 1.176 100 Y CA -0.222 57.901 58.100 0.039 0.000 1.315 100 Y CB -0.094 38.352 38.460 -0.024 0.000 1.031 100 Y HN 0.006 nan 8.280 nan 0.000 0.524 101 L N -0.451 120.865 121.223 0.155 0.000 4.179 101 L HA -0.379 3.962 4.340 0.001 0.000 0.418 101 L C 1.514 178.358 176.870 -0.043 0.000 1.168 101 L CA 0.746 55.630 54.840 0.072 0.000 0.972 101 L CB -2.025 40.083 42.059 0.081 0.000 2.005 101 L HN 0.534 nan 8.230 nan 0.000 0.935 102 G N -1.259 107.510 108.800 -0.050 0.000 2.184 102 G HA2 -0.340 3.621 3.960 0.001 0.000 0.264 102 G HA3 -0.340 3.621 3.960 0.001 0.000 0.264 102 G C 0.573 175.265 174.900 -0.347 0.000 0.975 102 G CA 0.824 45.830 45.100 -0.157 0.000 0.642 102 G HN 0.969 nan 8.290 nan 0.000 0.536 103 V N -4.624 115.022 119.914 -0.448 0.000 3.612 103 V HA 0.749 4.870 4.120 0.001 0.000 0.268 103 V C 0.719 176.295 176.094 -0.862 0.000 1.365 103 V CA 0.269 62.071 62.300 -0.829 0.000 1.044 103 V CB -0.192 30.928 31.823 -1.170 0.000 0.820 103 V HN 0.269 nan 8.190 nan 0.000 0.444 104 F N 0.652 120.507 119.950 -0.159 0.000 2.640 104 F HA 0.662 5.189 4.527 0.001 0.000 0.324 104 F C 0.822 176.509 175.800 -0.188 0.000 1.077 104 F CA -1.142 56.769 58.000 -0.148 0.000 0.965 104 F CB 1.477 40.410 39.000 -0.112 0.000 1.351 104 F HN -0.265 nan 8.300 nan 0.000 0.487 105 N N -0.530 118.139 118.700 -0.053 0.000 2.143 105 N HA 0.120 4.861 4.740 0.001 0.000 0.222 105 N C -0.673 174.549 175.510 -0.479 0.000 1.264 105 N CA 0.289 53.102 53.050 -0.396 0.000 0.897 105 N CB 1.584 39.915 38.487 -0.260 0.000 1.092 105 N HN 0.398 nan 8.380 nan 0.000 0.516 106 S N -0.075 115.533 115.700 -0.154 0.000 2.588 106 S HA 0.259 4.729 4.470 0.001 0.000 0.269 106 S C -0.038 174.534 174.600 -0.047 0.000 1.157 106 S CA -0.602 57.575 58.200 -0.038 0.000 0.824 106 S CB 1.285 64.444 63.200 -0.067 0.000 1.126 106 S HN 0.177 nan 8.310 nan 0.000 0.464 107 K N 0.517 120.891 120.400 -0.043 0.000 2.379 107 K HA 0.264 4.585 4.320 0.001 0.000 0.194 107 K C -0.474 176.098 176.600 -0.048 0.000 1.031 107 K CA -0.018 56.194 56.287 -0.126 0.000 1.037 107 K CB -0.196 32.325 32.500 0.035 0.000 0.824 107 K HN 0.335 nan 8.250 nan 0.000 0.516 108 D N 1.508 121.901 120.400 -0.012 0.000 2.382 108 D HA -0.008 4.633 4.640 0.001 0.000 0.245 108 D C -0.939 175.356 176.300 -0.008 0.000 1.120 108 D CA -0.249 53.761 54.000 0.017 0.000 0.890 108 D CB 0.391 41.207 40.800 0.027 0.000 1.201 108 D HN 0.087 nan 8.370 nan 0.000 0.433 109 Y N 1.704 121.968 120.300 -0.060 0.000 2.526 109 Y HA 0.129 4.680 4.550 0.001 0.000 0.330 109 Y C -0.128 175.748 175.900 -0.041 0.000 1.156 109 Y CA 0.373 58.434 58.100 -0.065 0.000 1.419 109 Y CB 0.541 38.973 38.460 -0.048 0.000 1.250 109 Y HN 0.153 nan 8.280 nan 0.000 0.540 110 D N 4.768 124.803 120.400 -0.608 0.000 2.476 110 D HA 0.158 4.798 4.640 0.001 0.000 0.251 110 D C -0.030 176.009 176.300 -0.436 0.000 1.291 110 D CA -0.781 53.028 54.000 -0.318 0.000 0.939 110 D CB 1.175 41.872 40.800 -0.172 0.000 1.221 110 D HN 0.547 nan 8.370 nan 0.000 0.567 111 K N 0.925 121.198 120.400 -0.213 0.000 2.283 111 K HA -0.016 4.305 4.320 0.001 0.000 0.202 111 K C 1.437 178.006 176.600 -0.051 0.000 1.048 111 K CA 0.957 57.192 56.287 -0.087 0.000 0.948 111 K CB -0.676 31.911 32.500 0.144 0.000 0.742 111 K HN 0.220 nan 8.250 nan 0.000 0.458 112 T N 0.402 114.929 114.554 -0.046 0.000 3.025 112 T HA -0.125 4.226 4.350 0.001 0.000 0.270 112 T C 1.766 176.442 174.700 -0.040 0.000 1.126 112 T CA 1.348 63.430 62.100 -0.029 0.000 1.105 112 T CB -0.390 68.462 68.868 -0.026 0.000 0.884 112 T HN 0.512 nan 8.240 nan 0.000 0.522 113 S N 0.715 116.377 115.700 -0.064 0.000 2.357 113 S HA -0.102 4.368 4.470 0.001 0.000 0.221 113 S C 1.062 175.653 174.600 -0.014 0.000 1.031 113 S CA 1.051 59.229 58.200 -0.036 0.000 0.982 113 S CB -0.248 62.945 63.200 -0.012 0.000 0.853 113 S HN 0.589 nan 8.310 nan 0.000 0.458 114 Q N 0.694 120.492 119.800 -0.003 0.000 2.457 114 Q HA -0.131 4.210 4.340 0.001 0.000 0.283 114 Q C -0.892 175.133 176.000 0.043 0.000 1.234 114 Q CA 0.778 56.599 55.803 0.030 0.000 0.877 114 Q CB -2.150 26.610 28.738 0.037 0.000 1.250 114 Q HN 0.437 nan 8.270 nan 0.000 0.481 115 T N 0.036 114.633 114.554 0.072 0.000 2.824 115 T HA 0.582 4.932 4.350 0.001 0.000 0.282 115 T C -0.536 174.278 174.700 0.189 0.000 0.993 115 T CA -0.461 61.682 62.100 0.072 0.000 0.967 115 T CB 2.026 70.828 68.868 -0.111 0.000 0.960 115 T HN 0.262 nan 8.240 nan 0.000 0.441 116 V N 1.526 121.529 119.914 0.149 0.000 2.555 116 V HA 0.988 5.109 4.120 0.001 0.000 0.302 116 V C -0.742 175.466 176.094 0.190 0.000 1.038 116 V CA -0.704 61.719 62.300 0.204 0.000 0.887 116 V CB 1.031 32.936 31.823 0.137 0.000 0.991 116 V HN 1.119 nan 8.190 nan 0.000 0.434 117 A N 4.897 127.877 122.820 0.268 0.000 2.401 117 A HA 0.882 5.203 4.320 0.001 0.000 0.310 117 A C -1.020 176.684 177.584 0.201 0.000 1.075 117 A CA -0.678 51.486 52.037 0.212 0.000 0.746 117 A CB 2.198 21.313 19.000 0.191 0.000 1.277 117 A HN 1.328 nan 8.150 nan 0.000 0.425 118 V N 2.595 122.628 119.914 0.197 0.000 2.370 118 V HA 0.411 4.531 4.120 0.001 0.000 0.283 118 V C -0.034 176.043 176.094 -0.029 0.000 1.023 118 V CA -0.309 62.047 62.300 0.094 0.000 0.857 118 V CB 1.106 33.042 31.823 0.188 0.000 0.985 118 V HN 1.027 nan 8.190 nan 0.000 0.443 119 E N 4.188 124.289 120.200 -0.166 0.000 2.221 119 E HA 0.673 5.024 4.350 0.001 0.000 0.268 119 E C -1.615 174.711 176.600 -0.458 0.000 0.933 119 E CA -0.774 55.548 56.400 -0.131 0.000 0.809 119 E CB 1.946 31.675 29.700 0.050 0.000 1.190 119 E HN 0.400 nan 8.360 nan 0.000 0.406 120 F N 1.403 121.395 119.950 0.070 0.000 2.564 120 F HA 0.232 4.760 4.527 0.001 0.000 0.368 120 F C -0.439 175.526 175.800 0.275 0.000 1.127 120 F CA -0.934 57.081 58.000 0.024 0.000 1.170 120 F CB 1.201 40.171 39.000 -0.051 0.000 1.397 120 F HN 0.436 nan 8.300 nan 0.000 0.493 121 D N 1.272 121.820 120.400 0.246 0.000 2.249 121 D HA 0.207 4.848 4.640 0.001 0.000 0.246 121 D C 0.936 177.368 176.300 0.220 0.000 1.114 121 D CA -0.033 54.044 54.000 0.130 0.000 0.854 121 D CB 1.643 42.281 40.800 -0.269 0.000 1.132 121 D HN 0.523 nan 8.370 nan 0.000 0.461 122 T N 0.656 115.384 114.554 0.290 0.000 3.023 122 T HA 0.217 4.568 4.350 0.001 0.000 0.253 122 T C 0.351 175.201 174.700 0.250 0.000 1.038 122 T CA -0.394 61.844 62.100 0.230 0.000 0.962 122 T CB -0.080 68.937 68.868 0.248 0.000 1.018 122 T HN 0.238 nan 8.240 nan 0.000 0.521 123 F N 2.078 122.108 119.950 0.134 0.000 2.529 123 F HA 0.568 5.096 4.527 0.001 0.000 0.320 123 F C -1.192 174.710 175.800 0.170 0.000 1.118 123 F CA -2.248 55.833 58.000 0.134 0.000 0.915 123 F CB 1.556 40.615 39.000 0.097 0.000 1.161 123 F HN 0.108 nan 8.300 nan 0.000 0.445 124 Y N 5.815 125.859 120.300 -0.427 0.000 2.486 124 Y HA 0.343 4.893 4.550 0.001 0.000 0.348 124 Y C -0.958 174.692 175.900 -0.417 0.000 1.000 124 Y CA -0.693 57.216 58.100 -0.318 0.000 1.253 124 Y CB -0.086 38.186 38.460 -0.314 0.000 1.140 124 Y HN 0.541 nan 8.280 nan 0.000 0.526 125 N N 3.630 121.881 118.700 -0.748 0.000 2.469 125 N HA 0.133 4.874 4.740 0.001 0.000 0.253 125 N C 0.869 175.637 175.510 -1.237 0.000 0.970 125 N CA 0.017 52.527 53.050 -0.900 0.000 0.940 125 N CB 1.303 39.111 38.487 -1.131 0.000 1.128 125 N HN 0.688 nan 8.380 nan 0.000 0.503 126 T N -1.165 112.707 114.554 -1.137 0.000 2.849 126 T HA -0.219 4.131 4.350 0.001 0.000 0.270 126 T C 1.739 176.151 174.700 -0.480 0.000 1.066 126 T CA 1.053 62.651 62.100 -0.836 0.000 1.130 126 T CB -0.167 68.431 68.868 -0.449 0.000 0.864 126 T HN 0.453 nan 8.240 nan 0.000 0.481 127 A N 0.605 123.103 122.820 -0.537 0.000 2.119 127 A HA 0.220 4.541 4.320 0.001 0.000 0.217 127 A C 1.823 179.395 177.584 -0.020 0.000 1.153 127 A CA 1.043 52.947 52.037 -0.223 0.000 0.692 127 A CB -0.777 18.172 19.000 -0.085 0.000 0.799 127 A HN 1.006 nan 8.150 nan 0.000 0.458 128 W N -2.850 118.412 121.300 -0.064 0.000 1.868 128 W HA 0.415 5.075 4.660 0.001 0.000 0.203 128 W C -0.846 175.670 176.519 -0.005 0.000 0.857 128 W CA -0.526 56.802 57.345 -0.028 0.000 0.992 128 W CB 0.028 29.466 29.460 -0.037 0.000 0.847 128 W HN -0.154 nan 8.180 nan 0.000 0.579 129 D N 2.665 123.020 120.400 -0.075 0.000 2.354 129 D HA 0.236 4.876 4.640 0.001 0.000 0.247 129 D C -2.199 174.171 176.300 0.117 0.000 1.138 129 D CA -1.517 52.539 54.000 0.093 0.000 0.958 129 D CB 0.628 41.515 40.800 0.145 0.000 1.144 129 D HN -0.322 nan 8.370 nan 0.000 0.458 130 P HA -0.031 nan 4.420 nan 0.000 0.262 130 P C 0.612 177.898 177.300 -0.023 0.000 1.182 130 P CA 0.269 63.328 63.100 -0.069 0.000 0.761 130 P CB 0.412 31.996 31.700 -0.194 0.000 0.795 131 S N 2.268 117.958 115.700 -0.016 0.000 2.469 131 S HA -0.188 4.283 4.470 0.001 0.000 0.238 131 S C 1.334 175.787 174.600 -0.245 0.000 0.998 131 S CA 1.112 59.284 58.200 -0.047 0.000 0.957 131 S CB -1.046 62.153 63.200 -0.000 0.000 0.764 131 S HN 0.549 nan 8.310 nan 0.000 0.514 132 N N 1.991 120.556 118.700 -0.225 0.000 2.585 132 N HA 0.109 4.850 4.740 0.001 0.000 0.188 132 N C 1.341 176.610 175.510 -0.402 0.000 1.102 132 N CA 0.867 53.772 53.050 -0.242 0.000 0.920 132 N CB -1.182 37.221 38.487 -0.140 0.000 0.963 132 N HN 0.584 nan 8.380 nan 0.000 0.447 133 G N -1.154 107.185 108.800 -0.769 0.000 2.168 133 G HA2 -0.301 3.659 3.960 0.001 0.000 0.263 133 G HA3 -0.301 3.659 3.960 0.001 0.000 0.263 133 G C -0.468 174.238 174.900 -0.324 0.000 0.977 133 G CA 0.384 44.924 45.100 -0.933 0.000 0.659 133 G HN 0.495 nan 8.290 nan 0.000 0.533 134 D N 0.410 120.719 120.400 -0.151 0.000 2.372 134 D HA 0.308 4.948 4.640 0.001 0.000 0.243 134 D C 1.221 177.643 176.300 0.203 0.000 1.121 134 D CA -0.219 53.782 54.000 0.003 0.000 0.898 134 D CB 0.473 41.295 40.800 0.037 0.000 1.202 134 D HN 0.331 nan 8.370 nan 0.000 0.428 135 R N 1.836 122.416 120.500 0.133 0.000 2.643 135 R HA 0.183 4.524 4.340 0.001 0.000 0.270 135 R C 0.214 176.763 176.300 0.415 0.000 1.061 135 R CA -0.036 56.168 56.100 0.173 0.000 1.107 135 R CB 0.547 30.756 30.300 -0.152 0.000 0.999 135 R HN 0.592 nan 8.270 nan 0.000 0.460 136 H N 0.184 119.564 119.070 0.517 0.000 3.064 136 H HA 0.342 4.898 4.556 0.001 0.000 0.352 136 H C -0.906 174.643 175.328 0.369 0.000 1.260 136 H CA -0.899 55.411 56.048 0.437 0.000 1.160 136 H CB 0.918 30.822 29.762 0.236 0.000 1.879 136 H HN 0.365 nan 8.280 nan 0.000 0.544 137 I N 1.336 122.045 120.570 0.231 0.000 2.396 137 I HA 0.554 4.725 4.170 0.001 0.000 0.292 137 I C 0.664 176.791 176.117 0.017 0.000 0.999 137 I CA -0.194 61.023 61.300 -0.137 0.000 1.310 137 I CB 1.714 39.579 38.000 -0.224 0.000 1.404 137 I HN 0.787 nan 8.210 nan 0.000 0.496 138 G N 5.949 114.718 108.800 -0.052 0.000 2.690 138 G HA2 0.748 4.708 3.960 0.001 0.000 0.293 138 G HA3 0.748 4.708 3.960 0.001 0.000 0.293 138 G C -1.375 173.528 174.900 0.006 0.000 1.399 138 G CA -0.509 44.629 45.100 0.064 0.000 0.890 138 G HN 0.441 nan 8.290 nan 0.000 0.485 139 I N 1.167 121.764 120.570 0.044 0.000 2.406 139 I HA 0.324 4.495 4.170 0.001 0.000 0.290 139 I C -1.247 174.909 176.117 0.064 0.000 0.999 139 I CA -0.767 60.571 61.300 0.063 0.000 1.124 139 I CB 2.227 40.269 38.000 0.069 0.000 1.289 139 I HN 0.218 nan 8.210 nan 0.000 0.441 140 D N 6.041 126.494 120.400 0.089 0.000 2.391 140 D HA 0.434 5.074 4.640 0.001 0.000 0.245 140 D C -0.766 175.564 176.300 0.051 0.000 1.069 140 D CA -0.167 53.839 54.000 0.009 0.000 0.831 140 D CB 2.744 43.564 40.800 0.033 0.000 1.204 140 D HN 0.226 nan 8.370 nan 0.000 0.503 141 V N 1.115 121.008 119.914 -0.034 0.000 2.482 141 V HA 0.428 4.548 4.120 0.001 0.000 0.295 141 V C -0.103 175.930 176.094 -0.103 0.000 1.026 141 V CA -0.648 61.676 62.300 0.040 0.000 0.856 141 V CB 1.175 33.061 31.823 0.105 0.000 1.001 141 V HN 0.578 nan 8.190 nan 0.000 0.424 142 N N 2.342 120.980 118.700 -0.103 0.000 2.741 142 N HA -0.178 4.563 4.740 0.001 0.000 0.251 142 N C -0.060 175.119 175.510 -0.552 0.000 1.112 142 N CA 1.658 54.544 53.050 -0.273 0.000 0.750 142 N CB -1.359 36.762 38.487 -0.610 0.000 1.119 142 N HN 1.433 nan 8.380 nan 0.000 0.561 143 S N -1.180 113.910 115.700 -1.016 0.000 2.565 143 S HA 0.456 4.926 4.470 0.001 0.000 0.274 143 S C 0.142 173.976 174.600 -1.276 0.000 1.144 143 S CA -0.695 56.985 58.200 -0.867 0.000 0.849 143 S CB 0.746 63.717 63.200 -0.382 0.000 1.103 143 S HN -0.002 nan 8.310 nan 0.000 0.455 144 I N 2.541 122.620 120.570 -0.818 0.000 3.444 144 I HA 0.333 4.504 4.170 0.001 0.000 0.287 144 I C 0.779 176.610 176.117 -0.476 0.000 1.302 144 I CA 0.725 61.654 61.300 -0.619 0.000 1.368 144 I CB -0.395 37.207 38.000 -0.663 0.000 1.048 144 I HN 0.573 nan 8.210 nan 0.000 0.487 145 K N 1.181 121.370 120.400 -0.351 0.000 2.263 145 K HA 0.257 4.578 4.320 0.001 0.000 0.282 145 K C -0.095 176.469 176.600 -0.061 0.000 1.089 145 K CA -0.248 55.984 56.287 -0.091 0.000 0.907 145 K CB 0.495 32.988 32.500 -0.011 0.000 1.148 145 K HN 0.112 nan 8.250 nan 0.000 0.470 146 S N 4.061 119.770 115.700 0.015 0.000 2.563 146 S HA -0.011 4.459 4.470 0.001 0.000 0.284 146 S C 1.558 176.168 174.600 0.018 0.000 1.331 146 S CA -0.421 57.791 58.200 0.020 0.000 1.047 146 S CB 0.397 63.643 63.200 0.077 0.000 0.859 146 S HN 0.733 nan 8.310 nan 0.000 0.514 147 I N -0.652 119.929 120.570 0.018 0.000 3.251 147 I HA 0.234 4.405 4.170 0.001 0.000 0.277 147 I C 0.589 176.721 176.117 0.025 0.000 1.268 147 I CA 0.554 61.867 61.300 0.022 0.000 1.449 147 I CB -0.143 37.874 38.000 0.029 0.000 1.083 147 I HN 0.544 nan 8.210 nan 0.000 0.464 148 N N 0.304 119.023 118.700 0.032 0.000 2.636 148 N HA 0.333 5.074 4.740 0.001 0.000 0.261 148 N C -1.110 174.426 175.510 0.042 0.000 1.195 148 N CA -0.191 52.878 53.050 0.031 0.000 0.902 148 N CB 1.919 40.424 38.487 0.031 0.000 1.627 148 N HN 0.232 nan 8.380 nan 0.000 0.491 149 T N -0.693 113.886 114.554 0.042 0.000 2.883 149 T HA 0.536 4.886 4.350 0.001 0.000 0.296 149 T C -1.236 173.511 174.700 0.078 0.000 1.117 149 T CA -0.795 61.348 62.100 0.072 0.000 1.006 149 T CB 2.372 71.263 68.868 0.039 0.000 1.191 149 T HN 0.435 nan 8.240 nan 0.000 0.508 150 K N 0.649 121.124 120.400 0.125 0.000 2.501 150 K HA 0.556 4.876 4.320 0.001 0.000 0.252 150 K C -0.786 175.941 176.600 0.212 0.000 0.934 150 K CA -0.589 55.774 56.287 0.127 0.000 0.797 150 K CB 2.287 34.848 32.500 0.102 0.000 1.270 150 K HN 0.729 nan 8.250 nan 0.000 0.431 151 S N 2.297 118.113 115.700 0.193 0.000 2.564 151 S HA 0.244 4.715 4.470 0.001 0.000 0.278 151 S C -1.066 173.738 174.600 0.339 0.000 1.333 151 S CA -0.290 58.055 58.200 0.243 0.000 1.048 151 S CB 0.216 63.500 63.200 0.140 0.000 0.900 151 S HN 0.555 nan 8.310 nan 0.000 0.505 152 W N 1.984 123.370 121.300 0.143 0.000 3.129 152 W HA 0.656 5.316 4.660 0.001 0.000 0.333 152 W C -1.378 175.233 176.519 0.154 0.000 1.141 152 W CA -1.084 56.359 57.345 0.164 0.000 1.224 152 W CB 0.651 30.238 29.460 0.212 0.000 1.393 152 W HN 0.639 nan 8.180 nan 0.000 0.499 153 A N 6.865 129.644 122.820 -0.067 0.000 2.252 153 A HA 0.490 4.811 4.320 0.001 0.000 0.309 153 A C -0.835 176.472 177.584 -0.462 0.000 1.285 153 A CA -0.754 51.124 52.037 -0.266 0.000 0.900 153 A CB 0.473 19.419 19.000 -0.091 0.000 1.157 153 A HN 0.869 nan 8.150 nan 0.000 0.536 154 L N 2.746 123.542 121.223 -0.712 0.000 2.513 154 L HA 0.076 4.416 4.340 0.001 0.000 0.272 154 L C -0.013 176.684 176.870 -0.289 0.000 1.187 154 L CA 0.462 54.991 54.840 -0.518 0.000 0.895 154 L CB 0.557 42.346 42.059 -0.449 0.000 1.147 154 L HN 0.762 nan 8.230 nan 0.000 0.483 155 Q N 4.142 123.746 119.800 -0.326 0.000 2.398 155 Q HA 0.160 4.501 4.340 0.001 0.000 0.251 155 Q C -0.479 175.390 176.000 -0.217 0.000 0.999 155 Q CA -0.576 54.977 55.803 -0.415 0.000 0.874 155 Q CB 1.144 29.371 28.738 -0.850 0.000 1.215 155 Q HN 0.486 nan 8.270 nan 0.000 0.470 156 N N 1.097 119.718 118.700 -0.133 0.000 2.497 156 N HA 0.112 4.853 4.740 0.001 0.000 0.268 156 N C 0.805 176.288 175.510 -0.045 0.000 1.171 156 N CA 1.542 54.560 53.050 -0.054 0.000 0.948 156 N CB 0.682 39.147 38.487 -0.037 0.000 1.069 156 N HN 0.790 nan 8.380 nan 0.000 0.460 157 G N 1.887 110.680 108.800 -0.012 0.000 2.162 157 G HA2 -0.230 3.731 3.960 0.001 0.000 0.260 157 G HA3 -0.230 3.731 3.960 0.001 0.000 0.260 157 G C -0.272 174.615 174.900 -0.023 0.000 0.976 157 G CA 0.252 45.347 45.100 -0.009 0.000 0.655 157 G HN 0.604 nan 8.290 nan 0.000 0.533 158 K N 1.263 121.641 120.400 -0.038 0.000 2.156 158 K HA 0.437 4.758 4.320 0.001 0.000 0.254 158 K C 0.612 177.225 176.600 0.022 0.000 0.950 158 K CA -0.552 55.717 56.287 -0.030 0.000 0.849 158 K CB 1.446 33.870 32.500 -0.126 0.000 1.100 158 K HN 0.719 nan 8.250 nan 0.000 0.434 159 E N 0.769 120.976 120.200 0.011 0.000 2.331 159 E HA 0.500 4.850 4.350 0.001 0.000 0.272 159 E C -0.801 175.762 176.600 -0.061 0.000 1.036 159 E CA -0.824 55.538 56.400 -0.064 0.000 0.864 159 E CB 1.142 30.814 29.700 -0.047 0.000 1.035 159 E HN 0.446 nan 8.360 nan 0.000 0.408 160 A N 3.733 126.321 122.820 -0.386 0.000 2.337 160 A HA 0.391 4.711 4.320 0.001 0.000 0.329 160 A C -0.835 176.499 177.584 -0.416 0.000 1.146 160 A CA -1.048 50.636 52.037 -0.588 0.000 0.800 160 A CB 0.867 19.209 19.000 -1.097 0.000 1.220 160 A HN 0.654 nan 8.150 nan 0.000 0.472 161 N N 0.966 119.483 118.700 -0.306 0.000 2.419 161 N HA 0.492 5.233 4.740 0.001 0.000 0.277 161 N C -1.003 174.328 175.510 -0.298 0.000 1.006 161 N CA -0.190 52.723 53.050 -0.229 0.000 0.923 161 N CB 1.799 40.193 38.487 -0.154 0.000 1.140 161 N HN 0.304 nan 8.380 nan 0.000 0.488 162 V N 2.032 121.678 119.914 -0.447 0.000 2.628 162 V HA 0.493 4.614 4.120 0.001 0.000 0.306 162 V C -0.112 175.666 176.094 -0.527 0.000 1.045 162 V CA -0.753 61.211 62.300 -0.559 0.000 0.905 162 V CB 2.229 33.425 31.823 -1.044 0.000 0.997 162 V HN 0.285 nan 8.190 nan 0.000 0.436 163 V N 5.919 125.653 119.914 -0.299 0.000 2.531 163 V HA 0.545 4.665 4.120 0.001 0.000 0.301 163 V C -0.465 175.551 176.094 -0.130 0.000 1.034 163 V CA -0.371 61.805 62.300 -0.207 0.000 0.865 163 V CB 1.848 33.594 31.823 -0.130 0.000 0.995 163 V HN 0.672 nan 8.190 nan 0.000 0.424 164 I N 4.009 124.520 120.570 -0.099 0.000 2.433 164 I HA 0.819 4.990 4.170 0.001 0.000 0.292 164 I C 0.095 176.211 176.117 -0.002 0.000 1.001 164 I CA -0.514 60.780 61.300 -0.009 0.000 1.119 164 I CB 1.969 39.985 38.000 0.027 0.000 1.289 164 I HN 0.687 nan 8.210 nan 0.000 0.438 165 A N 6.130 128.925 122.820 -0.041 0.000 2.414 165 A HA 0.779 5.100 4.320 0.001 0.000 0.306 165 A C -1.567 175.884 177.584 -0.221 0.000 1.054 165 A CA -0.393 51.565 52.037 -0.131 0.000 0.724 165 A CB 1.425 20.361 19.000 -0.106 0.000 1.267 165 A HN 0.572 nan 8.150 nan 0.000 0.418 166 F N 2.789 122.330 119.950 -0.682 0.000 2.520 166 F HA 0.595 5.123 4.527 0.001 0.000 0.322 166 F C -0.464 175.115 175.800 -0.368 0.000 1.103 166 F CA -0.796 56.843 58.000 -0.601 0.000 0.926 166 F CB 1.785 40.172 39.000 -1.022 0.000 1.154 166 F HN 0.545 nan 8.300 nan 0.000 0.453 167 N N 4.366 122.537 118.700 -0.882 0.000 2.443 167 N HA 0.373 5.114 4.740 0.001 0.000 0.269 167 N C 0.099 175.086 175.510 -0.871 0.000 0.985 167 N CA 0.143 52.825 53.050 -0.614 0.000 0.921 167 N CB 1.926 40.181 38.487 -0.386 0.000 1.195 167 N HN 0.821 nan 8.380 nan 0.000 0.492 168 A N 3.530 126.051 122.820 -0.499 0.000 2.014 168 A HA 0.056 4.377 4.320 0.001 0.000 0.218 168 A C 1.983 179.460 177.584 -0.178 0.000 1.163 168 A CA 1.528 53.411 52.037 -0.257 0.000 0.652 168 A CB -0.454 18.564 19.000 0.029 0.000 0.808 168 A HN 0.736 nan 8.150 nan 0.000 0.449 169 A N -0.216 122.502 122.820 -0.169 0.000 1.902 169 A HA -0.090 4.231 4.320 0.001 0.000 0.217 169 A C 2.256 179.766 177.584 -0.124 0.000 1.181 169 A CA 2.399 54.369 52.037 -0.112 0.000 0.623 169 A CB -0.866 18.076 19.000 -0.096 0.000 0.818 169 A HN 0.773 nan 8.150 nan 0.000 0.443 170 T N -5.365 109.076 114.554 -0.188 0.000 3.010 170 T HA 0.152 4.503 4.350 0.001 0.000 0.257 170 T C 0.520 175.109 174.700 -0.184 0.000 1.020 170 T CA 0.385 62.389 62.100 -0.160 0.000 0.938 170 T CB -0.080 68.699 68.868 -0.149 0.000 1.049 170 T HN 0.395 nan 8.240 nan 0.000 0.522 171 N N 0.516 119.024 118.700 -0.319 0.000 2.725 171 N HA -0.126 4.614 4.740 0.001 0.000 0.249 171 N C -0.380 174.974 175.510 -0.260 0.000 1.103 171 N CA 0.500 53.362 53.050 -0.314 0.000 0.707 171 N CB -1.702 36.799 38.487 0.024 0.000 1.043 171 N HN 0.501 nan 8.380 nan 0.000 0.553 172 V N 1.030 120.726 119.914 -0.364 0.000 2.481 172 V HA 0.452 4.572 4.120 0.001 0.000 0.286 172 V C 0.030 176.044 176.094 -0.134 0.000 1.042 172 V CA -0.764 61.439 62.300 -0.162 0.000 0.928 172 V CB 1.638 33.383 31.823 -0.130 0.000 0.986 172 V HN 0.191 nan 8.190 nan 0.000 0.462 173 L N 6.621 127.892 121.223 0.081 0.000 2.272 173 L HA 0.614 4.955 4.340 0.001 0.000 0.289 173 L C 0.080 176.983 176.870 0.055 0.000 1.032 173 L CA 0.704 55.637 54.840 0.155 0.000 0.810 173 L CB 1.534 43.742 42.059 0.247 0.000 1.205 173 L HN 0.746 nan 8.230 nan 0.000 0.422 174 T N 4.303 118.867 114.554 0.016 0.000 2.823 174 T HA 0.703 5.053 4.350 0.001 0.000 0.279 174 T C -0.855 173.854 174.700 0.014 0.000 0.998 174 T CA -0.452 61.648 62.100 -0.000 0.000 0.994 174 T CB 1.672 70.520 68.868 -0.034 0.000 0.960 174 T HN 0.319 nan 8.240 nan 0.000 0.448 175 V N 3.080 123.004 119.914 0.017 0.000 2.638 175 V HA 0.755 4.876 4.120 0.001 0.000 0.306 175 V C -0.419 175.679 176.094 0.007 0.000 1.052 175 V CA -0.863 61.453 62.300 0.027 0.000 0.885 175 V CB 1.966 33.810 31.823 0.035 0.000 0.999 175 V HN 1.058 nan 8.190 nan 0.000 0.424 176 S N 5.550 121.243 115.700 -0.012 0.000 2.571 176 S HA 0.771 5.241 4.470 0.001 0.000 0.284 176 S C -1.344 173.223 174.600 -0.054 0.000 1.128 176 S CA -0.699 57.486 58.200 -0.025 0.000 0.970 176 S CB 2.137 65.314 63.200 -0.038 0.000 1.039 176 S HN 0.653 nan 8.310 nan 0.000 0.485 177 L N 2.953 124.143 121.223 -0.055 0.000 2.313 177 L HA 0.766 5.106 4.340 0.001 0.000 0.283 177 L C -1.097 175.672 176.870 -0.168 0.000 1.013 177 L CA 0.180 54.936 54.840 -0.139 0.000 0.816 177 L CB 1.150 43.124 42.059 -0.142 0.000 1.236 177 L HN 0.987 nan 8.230 nan 0.000 0.419 178 T N 5.256 119.672 114.554 -0.230 0.000 2.879 178 T HA 0.483 4.833 4.350 0.001 0.000 0.290 178 T C -0.984 173.587 174.700 -0.215 0.000 0.993 178 T CA -0.204 61.802 62.100 -0.157 0.000 0.975 178 T CB 0.876 69.694 68.868 -0.085 0.000 0.981 178 T HN 0.326 nan 8.240 nan 0.000 0.439 179 Y N 3.558 123.860 120.300 0.002 0.000 2.334 179 Y HA 0.459 5.009 4.550 0.001 0.000 0.328 179 Y C -1.069 174.824 175.900 -0.012 0.000 1.130 179 Y CA -2.106 55.985 58.100 -0.015 0.000 1.163 179 Y CB 0.316 38.783 38.460 0.011 0.000 1.207 179 Y HN 0.491 nan 8.280 nan 0.000 0.471 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.144 63.100 0.073 0.000 0.800 180 P CB 0.000 31.729 31.700 0.048 0.000 0.726