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 3bdm_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.761 174.700 0.102 0.000 1.109 -8 T CA 0.000 62.172 62.100 0.121 0.000 1.349 -8 T CB 0.000 68.919 68.868 0.085 0.000 0.612 -7 Q N 2.194 122.087 119.800 0.155 0.000 3.105 -7 Q HA 0.816 5.156 4.340 -0.000 0.000 0.280 -7 Q C -1.185 174.691 176.000 -0.207 0.000 1.042 -7 Q CA -1.235 54.577 55.803 0.015 0.000 0.857 -7 Q CB 1.728 30.496 28.738 0.050 0.000 1.468 -7 Q HN 0.591 nan 8.270 nan 0.000 0.494 -6 Q N -0.592 118.973 119.800 -0.392 0.000 2.268 -6 Q HA 0.533 4.872 4.340 -0.000 0.000 0.266 -6 Q C -2.800 172.819 176.000 -0.635 0.000 1.006 -6 Q CA -2.149 53.231 55.803 -0.705 0.000 0.824 -6 Q CB 2.110 30.613 28.738 -0.392 0.000 1.306 -6 Q HN 0.421 nan 8.270 nan 0.000 0.424 -5 P HA 0.049 nan 4.420 nan 0.000 0.267 -5 P C -0.485 176.650 177.300 -0.274 0.000 1.200 -5 P CA 0.073 62.868 63.100 -0.508 0.000 0.772 -5 P CB 1.475 32.834 31.700 -0.569 0.000 0.855 -4 I N 1.156 121.652 120.570 -0.123 0.000 3.674 -4 I HA 0.063 4.233 4.170 -0.000 0.000 0.248 -4 I C 0.433 176.571 176.117 0.034 0.000 1.134 -4 I CA 0.129 61.382 61.300 -0.079 0.000 1.519 -4 I CB 0.217 38.209 38.000 -0.014 0.000 1.598 -4 I HN 0.010 nan 8.210 nan 0.000 0.442 -3 V N 2.602 122.613 119.914 0.162 0.000 2.383 -3 V HA 0.324 4.444 4.120 -0.000 0.000 0.275 -3 V C -0.021 176.177 176.094 0.173 0.000 1.036 -3 V CA -0.179 62.278 62.300 0.262 0.000 0.889 -3 V CB 0.940 32.970 31.823 0.346 0.000 0.985 -3 V HN 0.486 nan 8.190 nan 0.000 0.459 -2 T N 2.120 116.771 114.554 0.163 0.000 2.924 -2 T HA 0.845 5.195 4.350 -0.000 0.000 0.291 -2 T C 0.052 174.845 174.700 0.155 0.000 1.045 -2 T CA -0.306 61.881 62.100 0.144 0.000 1.015 -2 T CB 2.048 70.987 68.868 0.117 0.000 1.103 -2 T HN 0.795 nan 8.240 nan 0.000 0.496 2 S N 0.278 116.083 115.700 0.176 0.000 2.553 2 S HA 0.370 4.840 4.470 -0.000 0.000 0.293 2 S C -0.403 174.274 174.600 0.129 0.000 1.296 2 S CA -0.176 58.125 58.200 0.169 0.000 1.046 2 S CB 0.242 63.545 63.200 0.173 0.000 0.810 2 S HN 0.629 nan 8.310 nan 0.000 0.505 3 V N 4.100 124.092 119.914 0.131 0.000 2.524 3 V HA 0.472 4.592 4.120 -0.000 0.000 0.297 3 V C -0.079 176.079 176.094 0.107 0.000 1.035 3 V CA -0.637 61.731 62.300 0.113 0.000 0.867 3 V CB 1.096 32.994 31.823 0.125 0.000 1.004 3 V HN 0.804 nan 8.190 nan 0.000 0.426 4 I N 2.773 123.387 120.570 0.073 0.000 2.797 4 I HA 1.060 5.230 4.170 -0.000 0.000 0.307 4 I C -0.181 175.971 176.117 0.058 0.000 1.033 4 I CA -0.472 60.866 61.300 0.062 0.000 1.071 4 I CB 2.564 40.582 38.000 0.031 0.000 1.255 4 I HN 0.681 nan 8.210 nan 0.000 0.445 5 S N 4.466 120.201 115.700 0.058 0.000 2.611 5 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 5 S C -0.813 173.819 174.600 0.053 0.000 1.131 5 S CA -0.877 57.360 58.200 0.061 0.000 0.826 5 S CB 1.647 64.893 63.200 0.076 0.000 1.095 5 S HN 1.179 nan 8.310 nan 0.000 0.461 6 M N -0.330 119.307 119.600 0.063 0.000 2.880 6 M HA 0.692 5.172 4.480 -0.000 0.000 0.269 6 M C -2.401 173.949 176.300 0.083 0.000 1.248 6 M CA -0.930 54.404 55.300 0.056 0.000 0.821 6 M CB 2.018 34.651 32.600 0.055 0.000 1.650 6 M HN 0.828 nan 8.290 nan 0.000 0.479 7 K N 0.581 121.019 120.400 0.063 0.000 2.378 7 K HA 0.663 4.983 4.320 -0.000 0.000 0.252 7 K C -1.668 174.985 176.600 0.088 0.000 0.931 7 K CA -0.728 55.583 56.287 0.041 0.000 0.794 7 K CB 1.721 34.188 32.500 -0.054 0.000 1.181 7 K HN 0.714 nan 8.250 nan 0.000 0.425 8 Y N -1.157 119.142 120.300 -0.000 0.000 2.645 8 Y HA 0.338 4.888 4.550 0.000 0.000 0.341 8 Y C -0.359 175.541 175.900 -0.001 0.000 1.234 8 Y CA -1.504 56.596 58.100 -0.001 0.000 1.352 8 Y CB -0.431 38.030 38.460 0.003 0.000 1.556 8 Y HN 0.676 nan 8.280 nan 0.000 0.607 9 D N 1.146 121.622 120.400 0.127 0.000 2.356 9 D HA -0.053 4.587 4.640 -0.000 0.000 0.272 9 D C 0.789 177.017 176.300 -0.120 0.000 1.337 9 D CA 0.254 54.260 54.000 0.010 0.000 0.970 9 D CB -0.489 40.364 40.800 0.088 0.000 1.092 9 D HN 0.755 nan 8.370 nan 0.000 0.516 10 N N 1.728 120.411 118.700 -0.029 0.000 1.772 10 N HA -0.302 4.438 4.740 -0.000 0.000 0.218 10 N C 0.522 176.021 175.510 -0.018 0.000 1.389 10 N CA 2.038 55.078 53.050 -0.017 0.000 0.875 10 N CB -0.855 37.626 38.487 -0.011 0.000 1.370 10 N HN 0.593 nan 8.380 nan 0.000 0.677 11 G N -1.376 106.693 108.800 -1.219 0.000 3.214 11 G HA2 0.659 4.619 3.960 -0.000 0.000 0.188 11 G HA3 0.659 4.619 3.960 -0.000 0.000 0.188 11 G C -0.808 173.658 174.900 -0.723 0.000 1.126 11 G CA 0.017 44.654 45.100 -0.771 0.000 0.796 11 G HN 0.859 nan 8.290 nan 0.000 0.631 12 V N -2.230 117.595 119.914 -0.148 0.000 3.159 12 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 12 V C -0.078 176.197 176.094 0.303 0.000 1.190 12 V CA -0.779 61.588 62.300 0.111 0.000 1.037 12 V CB 1.718 33.571 31.823 0.050 0.000 1.060 12 V HN 0.724 nan 8.190 nan 0.000 0.437 13 I N 0.801 121.511 120.570 0.233 0.000 4.228 13 I HA 0.436 4.606 4.170 -0.000 0.000 0.298 13 I C 0.014 176.186 176.117 0.092 0.000 1.206 13 I CA 0.329 61.718 61.300 0.147 0.000 1.322 13 I CB 0.994 39.054 38.000 0.100 0.000 1.411 13 I HN 0.477 nan 8.210 nan 0.000 0.454 14 I N 0.757 121.328 120.570 0.003 0.000 2.913 14 I HA 0.715 4.885 4.170 -0.000 0.000 0.302 14 I C -0.956 175.171 176.117 0.017 0.000 1.246 14 I CA -0.827 60.478 61.300 0.008 0.000 1.010 14 I CB 2.310 40.299 38.000 -0.017 0.000 1.259 14 I HN 0.098 nan 8.210 nan 0.000 0.434 15 A N 3.066 125.909 122.820 0.040 0.000 2.593 15 A HA 0.622 4.942 4.320 -0.000 0.000 0.445 15 A C -1.783 175.840 177.584 0.064 0.000 0.678 15 A CA -0.140 51.932 52.037 0.059 0.000 0.490 15 A CB -0.454 18.592 19.000 0.077 0.000 2.267 15 A HN 2.013 nan 8.150 nan 0.000 0.428 16 A N 0.891 123.776 122.820 0.107 0.000 2.555 16 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 16 A C -0.690 176.989 177.584 0.159 0.000 1.060 16 A CA 0.215 52.315 52.037 0.106 0.000 0.710 16 A CB 1.011 20.076 19.000 0.108 0.000 1.282 16 A HN 2.153 nan 8.150 nan 0.000 0.399 17 D N 2.464 122.945 120.400 0.135 0.000 2.745 17 D HA 0.307 4.947 4.640 -0.000 0.000 0.229 17 D C 1.116 177.505 176.300 0.148 0.000 1.088 17 D CA 1.066 55.169 54.000 0.172 0.000 1.054 17 D CB -0.996 39.872 40.800 0.113 0.000 1.132 17 D HN 1.615 nan 8.370 nan 0.000 0.464 18 T N -1.520 113.067 114.554 0.055 0.000 13.950 18 T HA -0.394 3.956 4.350 -0.000 0.000 0.419 18 T C 0.467 175.197 174.700 0.051 0.000 1.441 18 T CA 0.605 62.736 62.100 0.052 0.000 2.339 18 T CB -1.725 67.178 68.868 0.059 0.000 2.770 18 T HN 0.614 nan 8.240 nan 0.000 0.374 19 L N 3.768 125.068 121.223 0.129 0.000 2.832 19 L HA 0.361 4.701 4.340 -0.000 0.000 0.334 19 L C 0.948 177.918 176.870 0.167 0.000 1.254 19 L CA 1.608 56.532 54.840 0.140 0.000 0.844 19 L CB -0.424 41.709 42.059 0.123 0.000 1.090 19 L HN 1.362 nan 8.230 nan 0.000 0.550 20 G N 3.909 112.836 108.800 0.211 0.000 3.164 20 G HA2 0.522 4.482 3.960 -0.000 0.000 0.312 20 G HA3 0.522 4.482 3.960 -0.000 0.000 0.312 20 G C -0.598 174.449 174.900 0.245 0.000 1.530 20 G CA -0.169 45.099 45.100 0.280 0.000 1.079 20 G HN 0.785 nan 8.290 nan 0.000 0.527 21 S N 0.578 116.387 115.700 0.181 0.000 2.603 21 S HA 0.377 4.846 4.470 -0.000 0.000 0.268 21 S C -0.775 173.946 174.600 0.200 0.000 1.317 21 S CA -0.246 58.037 58.200 0.139 0.000 1.012 21 S CB 1.311 64.574 63.200 0.105 0.000 0.926 21 S HN 0.601 nan 8.310 nan 0.000 0.539 22 Y N 0.985 121.279 120.300 -0.011 0.000 2.592 22 Y HA 0.481 5.031 4.550 -0.000 0.000 0.354 22 Y C 0.589 176.476 175.900 -0.021 0.000 1.063 22 Y CA 0.565 58.657 58.100 -0.013 0.000 1.205 22 Y CB -0.344 38.077 38.460 -0.066 0.000 1.106 22 Y HN 1.040 nan 8.280 nan 0.000 0.649 23 G N 1.716 110.453 108.800 -0.107 0.000 2.527 23 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.262 23 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.262 23 G C 0.934 175.824 174.900 -0.017 0.000 1.153 23 G CA 0.332 45.364 45.100 -0.113 0.000 0.954 23 G HN 1.074 nan 8.290 nan 0.000 0.552 24 S N -0.295 115.402 115.700 -0.005 0.000 2.517 24 S HA 0.476 4.946 4.470 -0.000 0.000 0.214 24 S C 1.011 175.626 174.600 0.025 0.000 0.991 24 S CA 1.095 59.302 58.200 0.012 0.000 0.906 24 S CB 0.391 63.594 63.200 0.004 0.000 0.789 24 S HN 1.605 nan 8.310 nan 0.000 0.513 25 L N 3.118 124.368 121.223 0.045 0.000 2.369 25 L HA 0.386 4.726 4.340 -0.000 0.000 0.279 25 L C -0.169 176.712 176.870 0.017 0.000 1.108 25 L CA -0.231 54.631 54.840 0.036 0.000 0.852 25 L CB -0.008 42.092 42.059 0.068 0.000 1.169 25 L HN 0.259 nan 8.230 nan 0.000 0.452 26 L N 6.599 127.820 121.223 -0.003 0.000 2.416 26 L HA 0.209 4.549 4.340 -0.000 0.000 0.243 26 L C 1.693 178.517 176.870 -0.077 0.000 1.373 26 L CA -0.027 54.811 54.840 -0.004 0.000 1.227 26 L CB -0.724 41.350 42.059 0.024 0.000 1.428 26 L HN 0.809 nan 8.230 nan 0.000 0.425 27 R N 1.445 121.832 120.500 -0.188 0.000 2.083 27 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 27 R C -0.070 175.852 176.300 -0.629 0.000 1.137 27 R CA 1.415 57.202 56.100 -0.521 0.000 0.951 27 R CB 0.210 29.987 30.300 -0.871 0.000 0.851 27 R HN 0.215 nan 8.270 nan 0.000 0.434 28 F N -1.011 118.959 119.950 0.033 0.000 2.495 28 F HA 0.316 4.843 4.527 0.000 0.000 0.327 28 F C 0.366 176.190 175.800 0.040 0.000 1.103 28 F CA -0.923 57.093 58.000 0.028 0.000 0.949 28 F CB 1.889 40.906 39.000 0.028 0.000 1.142 28 F HN -0.118 nan 8.300 nan 0.000 0.457 29 N N 0.242 119.077 118.700 0.224 0.000 2.171 29 N HA 0.176 4.916 4.740 -0.000 0.000 0.212 29 N C 1.016 176.594 175.510 0.113 0.000 1.184 29 N CA 0.014 53.148 53.050 0.139 0.000 0.888 29 N CB 0.744 39.287 38.487 0.093 0.000 1.038 29 N HN 0.800 nan 8.380 nan 0.000 0.517 30 G N 0.316 109.185 108.800 0.116 0.000 4.098 30 G HA2 0.237 4.197 3.960 -0.000 0.000 0.300 30 G HA3 0.237 4.197 3.960 -0.000 0.000 0.300 30 G C -0.389 174.553 174.900 0.070 0.000 1.187 30 G CA -0.107 45.039 45.100 0.076 0.000 0.964 30 G HN -0.027 nan 8.290 nan 0.000 0.559 31 V N 1.047 121.017 119.914 0.094 0.000 2.408 31 V HA 0.229 4.349 4.120 -0.000 0.000 0.267 31 V C -0.051 176.102 176.094 0.098 0.000 1.047 31 V CA -0.662 61.689 62.300 0.086 0.000 0.937 31 V CB 1.242 33.131 31.823 0.110 0.000 0.999 31 V HN 0.341 nan 8.190 nan 0.000 0.472 32 E N 4.935 125.191 120.200 0.093 0.000 2.044 32 E HA 0.258 4.608 4.350 -0.000 0.000 0.282 32 E C 0.678 177.357 176.600 0.131 0.000 1.031 32 E CA -0.071 56.407 56.400 0.131 0.000 0.824 32 E CB 0.494 30.273 29.700 0.132 0.000 1.076 32 E HN 0.490 nan 8.360 nan 0.000 0.395 33 R N 3.931 124.515 120.500 0.140 0.000 2.426 33 R HA 0.258 4.598 4.340 -0.000 0.000 0.263 33 R C -0.088 176.298 176.300 0.143 0.000 0.961 33 R CA -0.065 56.112 56.100 0.128 0.000 1.086 33 R CB 0.204 30.577 30.300 0.121 0.000 1.186 33 R HN 0.371 nan 8.270 nan 0.000 0.537 34 L N 2.272 123.611 121.223 0.194 0.000 2.295 34 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 34 L C -0.687 176.354 176.870 0.285 0.000 1.018 34 L CA -0.822 54.159 54.840 0.235 0.000 0.841 34 L CB 1.460 43.656 42.059 0.227 0.000 1.218 34 L HN -0.058 nan 8.230 nan 0.000 0.424 35 I N 5.180 125.862 120.570 0.188 0.000 2.297 35 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 35 I C -2.284 173.911 176.117 0.130 0.000 1.033 35 I CA -2.930 58.446 61.300 0.127 0.000 1.253 35 I CB 0.853 38.899 38.000 0.078 0.000 1.396 35 I HN 0.226 nan 8.210 nan 0.000 0.476 36 P HA 0.316 nan 4.420 nan 0.000 0.292 36 P C -0.576 176.743 177.300 0.031 0.000 1.287 36 P CA -0.421 62.735 63.100 0.093 0.000 0.800 36 P CB 1.412 33.151 31.700 0.066 0.000 0.945 37 V N 3.721 123.654 119.914 0.032 0.000 2.284 37 V HA 0.626 4.746 4.120 -0.000 0.000 0.274 37 V C 0.897 176.987 176.094 -0.007 0.000 1.023 37 V CA 0.512 62.813 62.300 0.002 0.000 0.808 37 V CB 0.079 31.903 31.823 0.002 0.000 1.035 37 V HN 1.008 nan 8.190 nan 0.000 0.445 38 G N 5.460 114.251 108.800 -0.016 0.000 2.520 38 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.248 38 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.248 38 G C -0.169 174.729 174.900 -0.003 0.000 1.161 38 G CA 0.392 45.482 45.100 -0.017 0.000 0.946 38 G HN 1.107 nan 8.290 nan 0.000 0.565 39 D N -0.709 119.692 120.400 0.002 0.000 2.881 39 D HA 0.263 4.903 4.640 -0.000 0.000 0.325 39 D C 0.342 176.655 176.300 0.020 0.000 1.621 39 D CA 0.461 54.472 54.000 0.019 0.000 0.785 39 D CB -1.232 39.576 40.800 0.013 0.000 1.233 39 D HN 0.925 nan 8.370 nan 0.000 0.447 40 N N -1.154 117.553 118.700 0.011 0.000 1.986 40 N HA 0.074 4.814 4.740 -0.000 0.000 0.227 40 N C -0.818 174.696 175.510 0.005 0.000 1.387 40 N CA -0.461 52.591 53.050 0.002 0.000 0.810 40 N CB 1.066 39.534 38.487 -0.031 0.000 1.140 40 N HN -0.077 nan 8.380 nan 0.000 0.504 41 T N 1.041 115.608 114.554 0.022 0.000 3.032 41 T HA 0.401 4.751 4.350 -0.000 0.000 0.312 41 T C -1.209 173.538 174.700 0.080 0.000 1.078 41 T CA -0.421 61.701 62.100 0.038 0.000 1.028 41 T CB 2.836 71.700 68.868 -0.006 0.000 1.091 41 T HN -0.067 nan 8.240 nan 0.000 0.457 42 V N 3.025 123.006 119.914 0.112 0.000 2.588 42 V HA 0.588 4.708 4.120 -0.000 0.000 0.304 42 V C -0.546 175.631 176.094 0.138 0.000 1.042 42 V CA -0.791 61.594 62.300 0.141 0.000 0.877 42 V CB 2.133 34.054 31.823 0.162 0.000 0.996 42 V HN 0.745 nan 8.190 nan 0.000 0.425 43 V N 3.613 123.607 119.914 0.132 0.000 2.334 43 V HA 0.673 4.793 4.120 -0.000 0.000 0.281 43 V C 0.685 176.851 176.094 0.119 0.000 1.016 43 V CA -0.327 62.047 62.300 0.123 0.000 0.832 43 V CB 1.622 33.504 31.823 0.099 0.000 0.999 43 V HN 0.969 nan 8.190 nan 0.000 0.439 44 G N 5.321 114.190 108.800 0.115 0.000 2.322 44 G HA2 0.718 4.678 3.960 -0.000 0.000 0.309 44 G HA3 0.718 4.678 3.960 -0.000 0.000 0.309 44 G C -0.819 174.135 174.900 0.090 0.000 1.121 44 G CA -0.359 44.805 45.100 0.107 0.000 0.886 44 G HN 0.603 nan 8.290 nan 0.000 0.447 45 I N 1.705 122.328 120.570 0.089 0.000 2.474 45 I HA 0.511 4.681 4.170 -0.000 0.000 0.294 45 I C 0.231 176.405 176.117 0.096 0.000 1.005 45 I CA -0.620 60.726 61.300 0.076 0.000 1.113 45 I CB 2.467 40.508 38.000 0.069 0.000 1.289 45 I HN 0.576 nan 8.210 nan 0.000 0.436 46 S N 3.274 119.033 115.700 0.098 0.000 2.599 46 S HA 1.010 5.480 4.470 -0.000 0.000 0.287 46 S C -0.244 174.441 174.600 0.143 0.000 1.105 46 S CA -0.132 58.145 58.200 0.128 0.000 0.899 46 S CB 2.238 65.524 63.200 0.144 0.000 1.100 46 S HN 1.352 nan 8.310 nan 0.000 0.482 47 G N 1.238 110.143 108.800 0.175 0.000 2.337 47 G HA2 0.020 3.980 3.960 -0.000 0.000 0.197 47 G HA3 0.020 3.980 3.960 -0.000 0.000 0.197 47 G C -1.084 173.939 174.900 0.206 0.000 1.238 47 G CA -0.246 44.993 45.100 0.231 0.000 1.119 47 G HN 1.087 nan 8.290 nan 0.000 0.514 48 D N 0.699 121.242 120.400 0.238 0.000 2.434 48 D HA 0.317 4.957 4.640 -0.000 0.000 0.252 48 D C 1.992 178.376 176.300 0.141 0.000 1.185 48 D CA -0.268 53.831 54.000 0.163 0.000 0.886 48 D CB 0.274 41.173 40.800 0.166 0.000 1.148 48 D HN 0.346 nan 8.370 nan 0.000 0.483 49 I N 2.858 123.504 120.570 0.126 0.000 2.226 49 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 49 I C 2.401 178.570 176.117 0.088 0.000 1.100 49 I CA 1.074 62.438 61.300 0.107 0.000 1.374 49 I CB -1.417 36.648 38.000 0.109 0.000 1.057 49 I HN 0.568 nan 8.210 nan 0.000 0.413 50 S N 0.760 116.510 115.700 0.084 0.000 2.370 50 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 50 S C 1.624 176.283 174.600 0.099 0.000 1.033 50 S CA 1.498 59.741 58.200 0.071 0.000 1.011 50 S CB -0.452 62.782 63.200 0.056 0.000 0.852 50 S HN 0.349 nan 8.310 nan 0.000 0.457 51 D N 1.101 121.569 120.400 0.114 0.000 2.178 51 D HA -0.016 4.624 4.640 -0.000 0.000 0.202 51 D C 1.872 178.265 176.300 0.156 0.000 0.974 51 D CA 1.143 55.231 54.000 0.147 0.000 0.841 51 D CB -0.414 40.475 40.800 0.149 0.000 0.953 51 D HN 0.498 nan 8.370 nan 0.000 0.478 52 M N 0.303 119.975 119.600 0.120 0.000 2.086 52 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 52 M C 1.905 178.254 176.300 0.081 0.000 1.067 52 M CA 1.489 56.846 55.300 0.094 0.000 1.116 52 M CB 0.001 32.654 32.600 0.089 0.000 1.348 52 M HN -0.083 nan 8.290 nan 0.000 0.407 53 Q N -1.080 118.770 119.800 0.082 0.000 2.096 53 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 53 Q C 1.967 178.013 176.000 0.077 0.000 0.982 53 Q CA 2.182 58.022 55.803 0.063 0.000 0.850 53 Q CB -0.508 28.261 28.738 0.051 0.000 0.901 53 Q HN 0.705 nan 8.270 nan 0.000 0.422 54 H N 0.395 119.479 119.070 0.025 0.000 2.357 54 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 54 H C 1.738 177.084 175.328 0.030 0.000 1.082 54 H CA 1.523 57.586 56.048 0.025 0.000 1.342 54 H CB -0.083 29.695 29.762 0.026 0.000 1.389 54 H HN 0.125 nan 8.280 nan 0.000 0.511 55 I N 0.491 121.030 120.570 -0.052 0.000 2.454 55 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 55 I C 2.519 178.595 176.117 -0.068 0.000 1.156 55 I CA 1.394 62.643 61.300 -0.085 0.000 1.433 55 I CB -0.250 37.751 38.000 0.002 0.000 1.082 55 I HN 0.452 nan 8.210 nan 0.000 0.432 56 E N 0.636 120.814 120.200 -0.037 0.000 2.072 56 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 56 E C 2.376 178.947 176.600 -0.049 0.000 0.985 56 E CA 0.863 57.249 56.400 -0.023 0.000 0.801 56 E CB 0.036 29.735 29.700 -0.002 0.000 0.750 56 E HN 0.315 nan 8.360 nan 0.000 0.452 57 R N 0.230 120.683 120.500 -0.078 0.000 2.092 57 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 57 R C 2.401 178.642 176.300 -0.099 0.000 1.119 57 R CA 0.807 56.859 56.100 -0.079 0.000 0.970 57 R CB -0.076 30.183 30.300 -0.068 0.000 0.864 57 R HN 0.211 nan 8.270 nan 0.000 0.440 58 L N 0.417 121.554 121.223 -0.144 0.000 2.083 58 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 58 L C 2.326 179.173 176.870 -0.037 0.000 1.083 58 L CA 1.100 55.898 54.840 -0.070 0.000 0.752 58 L CB -0.368 41.678 42.059 -0.022 0.000 0.899 58 L HN 0.272 nan 8.230 nan 0.000 0.433 59 L N -0.381 120.824 121.223 -0.029 0.000 2.056 59 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 59 L C 2.636 179.462 176.870 -0.073 0.000 1.078 59 L CA 1.377 56.196 54.840 -0.035 0.000 0.749 59 L CB -0.399 41.656 42.059 -0.007 0.000 0.901 59 L HN 0.206 nan 8.230 nan 0.000 0.433 60 K N -0.218 120.142 120.400 -0.067 0.000 2.097 60 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 60 K C 1.660 178.198 176.600 -0.103 0.000 1.050 60 K CA 1.360 57.602 56.287 -0.075 0.000 0.938 60 K CB -0.123 32.343 32.500 -0.058 0.000 0.718 60 K HN 0.254 nan 8.250 nan 0.000 0.442 61 D N 1.168 121.504 120.400 -0.108 0.000 2.144 61 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 61 D C 1.787 177.967 176.300 -0.200 0.000 0.978 61 D CA 0.638 54.557 54.000 -0.135 0.000 0.833 61 D CB -0.132 40.608 40.800 -0.100 0.000 0.961 61 D HN 0.083 nan 8.370 nan 0.000 0.470 62 L N 0.521 121.613 121.223 -0.219 0.000 2.127 62 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 62 L C 2.088 178.821 176.870 -0.228 0.000 1.089 62 L CA 0.911 55.577 54.840 -0.290 0.000 0.757 62 L CB 0.024 41.873 42.059 -0.351 0.000 0.899 62 L HN -0.044 nan 8.230 nan 0.000 0.434 63 V N -0.863 118.945 119.914 -0.177 0.000 2.346 63 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 63 V C 2.513 178.491 176.094 -0.194 0.000 1.037 63 V CA 2.078 64.288 62.300 -0.149 0.000 1.029 63 V CB -0.487 31.274 31.823 -0.103 0.000 0.663 63 V HN 0.446 nan 8.190 nan 0.000 0.454 64 T N -0.392 114.029 114.554 -0.221 0.000 2.699 64 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 64 T C 1.886 176.212 174.700 -0.624 0.000 1.036 64 T CA 2.094 64.012 62.100 -0.303 0.000 1.147 64 T CB -0.188 68.535 68.868 -0.241 0.000 0.862 64 T HN 0.499 nan 8.240 nan 0.000 0.446 65 E N 0.955 120.788 120.200 -0.612 0.000 2.072 65 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 65 E C 2.115 178.448 176.600 -0.444 0.000 0.985 65 E CA 0.983 56.945 56.400 -0.731 0.000 0.801 65 E CB -0.221 29.248 29.700 -0.385 0.000 0.750 65 E HN 0.377 nan 8.360 nan 0.000 0.452 66 N N -0.354 118.182 118.700 -0.274 0.000 2.272 66 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 66 N C 1.373 176.825 175.510 -0.097 0.000 1.014 66 N CA 1.292 54.252 53.050 -0.149 0.000 0.870 66 N CB -0.139 38.283 38.487 -0.107 0.000 0.975 66 N HN 0.232 nan 8.380 nan 0.000 0.433 67 A N -0.496 122.245 122.820 -0.131 0.000 1.929 67 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 67 A C 0.791 178.437 177.584 0.103 0.000 1.176 67 A CA 0.588 52.609 52.037 -0.026 0.000 0.628 67 A CB -0.895 18.087 19.000 -0.029 0.000 0.816 67 A HN 0.410 nan 8.150 nan 0.000 0.444 68 Y N 1.062 121.346 120.300 -0.027 0.000 2.910 68 Y HA -0.068 4.482 4.550 0.000 0.000 0.350 68 Y C 1.069 176.955 175.900 -0.022 0.000 1.194 68 Y CA -0.443 57.642 58.100 -0.024 0.000 1.305 68 Y CB -2.003 36.441 38.460 -0.027 0.000 1.227 68 Y HN 0.290 nan 8.280 nan 0.000 0.484 69 L N -0.948 120.283 121.223 0.012 0.000 4.759 69 L HA -0.319 4.021 4.340 -0.000 0.000 0.573 69 L C 1.137 178.014 176.870 0.012 0.000 0.852 69 L CA 0.613 55.460 54.840 0.012 0.000 0.884 69 L CB -1.575 40.492 42.059 0.013 0.000 1.903 69 L HN 0.376 nan 8.230 nan 0.000 0.946 70 A N -0.269 122.558 122.820 0.010 0.000 2.526 70 A HA 0.417 4.737 4.320 -0.000 0.000 0.287 70 A C 0.917 178.502 177.584 0.002 0.000 1.232 70 A CA 1.053 53.093 52.037 0.005 0.000 0.900 70 A CB -0.039 18.961 19.000 -0.000 0.000 1.077 70 A HN 0.635 nan 8.150 nan 0.000 0.535 71 A N 2.605 125.458 122.820 0.054 0.000 1.805 71 A HA 0.694 5.014 4.320 -0.000 0.000 0.127 71 A C 1.258 178.886 177.584 0.073 0.000 1.483 71 A CA 0.814 52.873 52.037 0.036 0.000 2.456 71 A CB -1.048 17.954 19.000 0.004 0.000 2.518 71 A HN 2.315 nan 8.150 nan 0.000 1.267 75 E N 2.857 122.818 120.200 -0.398 0.000 2.283 75 E HA 0.301 4.651 4.350 -0.000 0.000 0.267 75 E C -1.869 174.419 176.600 -0.520 0.000 1.045 75 E CA -1.711 54.296 56.400 -0.655 0.000 0.884 75 E CB 1.680 30.589 29.700 -1.318 0.000 1.106 75 E HN 0.259 nan 8.360 nan 0.000 0.408 76 P HA -0.164 nan 4.420 nan 0.000 0.215 76 P C 1.389 178.198 177.300 -0.818 0.000 1.153 76 P CA 1.704 64.481 63.100 -0.538 0.000 0.853 76 P CB 0.184 31.566 31.700 -0.530 0.000 0.788 77 S N -2.117 112.990 115.700 -0.988 0.000 2.419 77 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 77 S C 1.770 176.322 174.600 -0.079 0.000 1.019 77 S CA 1.192 58.986 58.200 -0.677 0.000 0.982 77 S CB -1.655 61.341 63.200 -0.340 0.000 0.789 77 S HN 0.058 nan 8.310 nan 0.000 0.490 78 Y N 1.997 122.220 120.300 -0.130 0.000 2.184 78 Y HA 0.225 4.775 4.550 0.000 0.000 0.290 78 Y C 2.456 178.363 175.900 0.013 0.000 1.129 78 Y CA -0.521 57.559 58.100 -0.034 0.000 1.144 78 Y CB -1.096 37.330 38.460 -0.057 0.000 0.995 78 Y HN 0.233 nan 8.280 nan 0.000 0.513 79 I N -0.979 119.665 120.570 0.125 0.000 2.208 79 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 79 I C 2.350 178.561 176.117 0.156 0.000 1.097 79 I CA 1.830 63.197 61.300 0.111 0.000 1.363 79 I CB -0.680 37.343 38.000 0.037 0.000 1.051 79 I HN 0.133 nan 8.210 nan 0.000 0.413 80 F N 2.324 122.279 119.950 0.009 0.000 2.039 80 F HA -0.245 4.282 4.527 -0.000 0.000 0.294 80 F C 2.527 178.391 175.800 0.106 0.000 1.130 80 F CA 1.999 60.051 58.000 0.087 0.000 1.189 80 F CB -0.316 38.803 39.000 0.199 0.000 0.983 80 F HN -0.093 nan 8.300 nan 0.000 0.471 81 E N -0.572 119.801 120.200 0.288 0.000 2.187 81 E HA -0.313 4.037 4.350 -0.000 0.000 0.199 81 E C 1.956 178.573 176.600 0.028 0.000 1.004 81 E CA 1.824 58.328 56.400 0.174 0.000 0.813 81 E CB -0.748 29.105 29.700 0.255 0.000 0.736 81 E HN 0.665 nan 8.360 nan 0.000 0.468 82 Y N 0.197 120.468 120.300 -0.049 0.000 2.109 82 Y HA -0.116 4.434 4.550 -0.000 0.000 0.285 82 Y C 1.836 177.663 175.900 -0.121 0.000 1.131 82 Y CA 1.793 59.855 58.100 -0.063 0.000 1.121 82 Y CB -0.485 37.951 38.460 -0.040 0.000 0.987 82 Y HN 0.022 nan 8.280 nan 0.000 0.495 83 L N 0.113 121.167 121.223 -0.283 0.000 2.012 83 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 83 L C 2.823 179.437 176.870 -0.426 0.000 1.073 83 L CA 1.333 55.938 54.840 -0.390 0.000 0.748 83 L CB -1.203 40.703 42.059 -0.254 0.000 0.891 83 L HN 0.357 nan 8.230 nan 0.000 0.431 84 A N -0.415 122.079 122.820 -0.543 0.000 1.917 84 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 84 A C 2.378 179.821 177.584 -0.233 0.000 1.182 84 A CA 2.606 54.356 52.037 -0.477 0.000 0.633 84 A CB -1.017 17.635 19.000 -0.580 0.000 0.819 84 A HN 0.419 nan 8.150 nan 0.000 0.448 85 T N -0.418 114.007 114.554 -0.216 0.000 2.643 85 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 85 T C 1.915 176.526 174.700 -0.149 0.000 1.045 85 T CA 1.705 63.730 62.100 -0.126 0.000 1.155 85 T CB -0.557 68.239 68.868 -0.119 0.000 0.863 85 T HN 0.160 nan 8.240 nan 0.000 0.420 86 V N 1.949 121.678 119.914 -0.308 0.000 2.324 86 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 86 V C 2.622 178.619 176.094 -0.161 0.000 1.060 86 V CA 1.500 63.637 62.300 -0.270 0.000 1.042 86 V CB -0.627 30.948 31.823 -0.412 0.000 0.650 86 V HN 0.429 nan 8.190 nan 0.000 0.450 87 M N -1.208 118.293 119.600 -0.164 0.000 2.067 87 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 87 M C 2.227 178.500 176.300 -0.045 0.000 1.069 87 M CA 1.909 57.141 55.300 -0.113 0.000 1.117 87 M CB -1.309 31.203 32.600 -0.146 0.000 1.334 87 M HN 0.489 nan 8.290 nan 0.000 0.407 88 Y N 1.111 121.331 120.300 -0.134 0.000 2.242 88 Y HA -0.233 4.317 4.550 -0.000 0.000 0.291 88 Y C 2.450 178.304 175.900 -0.076 0.000 1.137 88 Y CA 1.551 59.595 58.100 -0.094 0.000 1.181 88 Y CB 0.003 38.418 38.460 -0.076 0.000 0.989 88 Y HN 0.346 nan 8.280 nan 0.000 0.527 89 Q N -0.425 119.314 119.800 -0.101 0.000 2.119 89 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 89 Q C 2.170 178.069 176.000 -0.167 0.000 0.972 89 Q CA 1.001 56.712 55.803 -0.153 0.000 0.847 89 Q CB -0.052 28.641 28.738 -0.074 0.000 0.903 89 Q HN 0.367 nan 8.270 nan 0.000 0.433 90 R N 1.090 121.511 120.500 -0.131 0.000 2.090 90 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 90 R C 0.982 177.204 176.300 -0.129 0.000 1.110 90 R CA 0.655 56.692 56.100 -0.104 0.000 0.973 90 R CB -0.448 29.810 30.300 -0.070 0.000 0.869 90 R HN 0.205 nan 8.270 nan 0.000 0.440 91 R N 1.542 121.938 120.500 -0.174 0.000 2.605 91 R HA 0.068 4.408 4.340 -0.000 0.000 0.271 91 R C 0.230 176.399 176.300 -0.218 0.000 1.418 91 R CA 0.347 56.340 56.100 -0.179 0.000 1.102 91 R CB -0.060 30.138 30.300 -0.171 0.000 1.131 91 R HN -0.161 nan 8.270 nan 0.000 0.554 92 M N 2.045 121.606 119.600 -0.065 0.000 2.637 92 M HA 0.144 4.624 4.480 -0.000 0.000 0.286 92 M C -0.209 176.088 176.300 -0.005 0.000 1.246 92 M CA 0.072 55.353 55.300 -0.032 0.000 0.978 92 M CB -0.855 31.735 32.600 -0.018 0.000 1.417 92 M HN 0.766 nan 8.290 nan 0.000 0.487 93 N N 1.694 120.386 118.700 -0.014 0.000 2.726 93 N HA 0.201 4.941 4.740 -0.000 0.000 0.253 93 N C -2.916 172.598 175.510 0.007 0.000 1.530 93 N CA -0.990 52.068 53.050 0.013 0.000 0.772 93 N CB 2.033 40.518 38.487 -0.003 0.000 1.220 93 N HN -0.028 nan 8.380 nan 0.000 0.508 94 P HA 0.109 nan 4.420 nan 0.000 0.272 94 P C -0.483 176.848 177.300 0.050 0.000 1.240 94 P CA -0.289 62.800 63.100 -0.018 0.000 0.791 94 P CB 1.589 33.215 31.700 -0.123 0.000 0.978 95 L N 1.493 122.723 121.223 0.012 0.000 2.270 95 L HA 0.246 4.586 4.340 -0.000 0.000 0.286 95 L C 0.889 177.803 176.870 0.074 0.000 1.059 95 L CA -0.566 54.315 54.840 0.069 0.000 0.839 95 L CB 0.226 42.311 42.059 0.043 0.000 1.221 95 L HN 0.471 nan 8.230 nan 0.000 0.431 96 W N 5.646 126.951 121.300 0.008 0.000 1.551 96 W HA 0.014 4.674 4.660 -0.000 0.000 0.534 96 W C -0.460 176.073 176.519 0.024 0.000 0.678 96 W CA 0.266 57.621 57.345 0.017 0.000 2.245 96 W CB -0.274 29.201 29.460 0.024 0.000 1.543 96 W HN 0.658 nan 8.180 nan 0.000 0.203 97 N N 1.158 119.868 118.700 0.017 0.000 2.732 97 N HA 0.674 5.414 4.740 -0.000 0.000 0.259 97 N C -1.410 174.058 175.510 -0.069 0.000 1.402 97 N CA -0.837 52.231 53.050 0.030 0.000 0.829 97 N CB 1.443 39.950 38.487 0.033 0.000 1.495 97 N HN -0.003 nan 8.380 nan 0.000 0.511 98 A N 0.679 123.471 122.820 -0.048 0.000 2.343 98 A HA 0.807 5.127 4.320 -0.000 0.000 0.308 98 A C -1.210 176.273 177.584 -0.168 0.000 1.092 98 A CA -0.369 51.572 52.037 -0.160 0.000 0.751 98 A CB 0.227 19.255 19.000 0.047 0.000 1.203 98 A HN 0.596 nan 8.150 nan 0.000 0.452 99 I N 2.107 122.467 120.570 -0.350 0.000 2.608 99 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 99 I C -0.838 175.206 176.117 -0.122 0.000 1.049 99 I CA -0.424 60.774 61.300 -0.170 0.000 1.063 99 I CB 2.295 40.213 38.000 -0.137 0.000 1.248 99 I HN 0.517 nan 8.210 nan 0.000 0.424 100 I N 5.751 126.352 120.570 0.051 0.000 2.439 100 I HA 0.338 4.508 4.170 -0.000 0.000 0.285 100 I C -0.839 175.389 176.117 0.184 0.000 1.021 100 I CA -0.841 60.547 61.300 0.146 0.000 1.091 100 I CB 1.943 40.043 38.000 0.167 0.000 1.242 100 I HN 0.129 nan 8.210 nan 0.000 0.439 101 V N 5.711 125.798 119.914 0.288 0.000 2.364 101 V HA 0.656 4.776 4.120 -0.000 0.000 0.272 101 V C 0.415 176.714 176.094 0.342 0.000 1.036 101 V CA -0.334 62.171 62.300 0.341 0.000 0.880 101 V CB 1.114 33.263 31.823 0.543 0.000 0.991 101 V HN 0.805 nan 8.190 nan 0.000 0.460 102 A N 3.940 126.908 122.820 0.246 0.000 2.365 102 A HA 1.041 5.361 4.320 -0.000 0.000 0.318 102 A C 0.212 177.909 177.584 0.188 0.000 1.091 102 A CA 0.112 52.276 52.037 0.210 0.000 0.763 102 A CB 1.847 20.930 19.000 0.137 0.000 1.248 102 A HN 1.346 nan 8.150 nan 0.000 0.442 103 G N -0.846 108.064 108.800 0.185 0.000 2.321 103 G HA2 0.526 4.486 3.960 -0.000 0.000 0.296 103 G HA3 0.526 4.486 3.960 -0.000 0.000 0.296 103 G C -1.896 173.056 174.900 0.086 0.000 1.287 103 G CA -0.083 45.083 45.100 0.110 0.000 0.846 103 G HN 1.268 nan 8.290 nan 0.000 0.508 104 V N 1.437 121.368 119.914 0.028 0.000 2.487 104 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 104 V C 0.721 176.796 176.094 -0.032 0.000 1.028 104 V CA -0.636 61.665 62.300 0.001 0.000 0.860 104 V CB 1.497 33.309 31.823 -0.017 0.000 0.991 104 V HN 0.756 nan 8.190 nan 0.000 0.427 105 Q N 3.493 123.275 119.800 -0.029 0.000 1.965 105 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 105 Q C 2.216 178.175 176.000 -0.068 0.000 0.981 105 Q CA 1.877 57.633 55.803 -0.079 0.000 0.834 105 Q CB -0.538 28.172 28.738 -0.047 0.000 0.900 105 Q HN 0.986 nan 8.270 nan 0.000 0.426 106 G N 1.610 110.396 108.800 -0.023 0.000 2.442 106 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 106 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 106 G C 0.191 175.071 174.900 -0.032 0.000 1.141 106 G CA 0.513 45.597 45.100 -0.026 0.000 0.763 106 G HN 0.273 nan 8.290 nan 0.000 0.554 107 D N 0.688 121.074 120.400 -0.023 0.000 2.622 107 D HA 0.152 4.792 4.640 -0.000 0.000 0.227 107 D C 0.528 176.821 176.300 -0.012 0.000 1.159 107 D CA 0.686 54.676 54.000 -0.018 0.000 0.865 107 D CB 0.414 41.216 40.800 0.004 0.000 1.207 107 D HN 0.274 nan 8.370 nan 0.000 0.492 108 Q N 0.628 120.409 119.800 -0.032 0.000 2.243 108 Q HA 0.489 4.829 4.340 -0.000 0.000 0.252 108 Q C -0.754 175.261 176.000 0.025 0.000 0.909 108 Q CA -0.372 55.412 55.803 -0.033 0.000 0.922 108 Q CB 1.132 29.806 28.738 -0.106 0.000 1.215 108 Q HN 0.389 nan 8.270 nan 0.000 0.427 109 F N 3.065 122.966 119.950 -0.083 0.000 2.467 109 F HA 0.637 5.164 4.527 0.000 0.000 0.336 109 F C -1.615 174.145 175.800 -0.067 0.000 1.123 109 F CA -1.149 56.800 58.000 -0.084 0.000 0.964 109 F CB 0.965 39.915 39.000 -0.084 0.000 1.136 109 F HN 0.447 nan 8.300 nan 0.000 0.447 110 L N 7.059 127.901 121.223 -0.635 0.000 2.596 110 L HA 0.574 4.914 4.340 -0.000 0.000 0.265 110 L C -1.409 175.115 176.870 -0.578 0.000 0.962 110 L CA -0.221 54.403 54.840 -0.360 0.000 0.891 110 L CB 1.492 43.449 42.059 -0.170 0.000 1.248 110 L HN 0.765 nan 8.230 nan 0.000 0.410 111 R N 2.938 123.180 120.500 -0.430 0.000 2.707 111 R HA 0.494 4.834 4.340 -0.000 0.000 0.272 111 R C -2.080 174.245 176.300 0.041 0.000 1.011 111 R CA -0.698 55.142 56.100 -0.434 0.000 0.893 111 R CB 1.912 31.498 30.300 -1.189 0.000 1.233 111 R HN 0.605 nan 8.270 nan 0.000 0.464 112 Y N 2.748 122.990 120.300 -0.097 0.000 2.487 112 Y HA 0.723 5.273 4.550 -0.000 0.000 0.337 112 Y C -1.523 174.362 175.900 -0.025 0.000 1.076 112 Y CA -0.629 57.423 58.100 -0.081 0.000 1.115 112 Y CB 1.985 40.209 38.460 -0.394 0.000 1.235 112 Y HN 0.349 nan 8.280 nan 0.000 0.468 113 V N 5.990 125.531 119.914 -0.621 0.000 2.924 113 V HA 0.498 4.618 4.120 -0.000 0.000 0.300 113 V C -1.964 173.694 176.094 -0.725 0.000 1.227 113 V CA -0.431 61.586 62.300 -0.473 0.000 0.954 113 V CB 1.830 33.465 31.823 -0.313 0.000 1.055 113 V HN 1.060 nan 8.190 nan 0.000 0.429 114 N N 4.660 123.105 118.700 -0.425 0.000 2.966 114 N HA 0.431 5.171 4.740 -0.000 0.000 0.314 114 N C 0.959 176.357 175.510 -0.186 0.000 1.397 114 N CA -0.389 52.481 53.050 -0.300 0.000 0.776 114 N CB 0.886 39.308 38.487 -0.108 0.000 1.576 114 N HN 0.837 nan 8.380 nan 0.000 0.592 115 L N -2.294 118.802 121.223 -0.211 0.000 2.351 115 L HA 0.016 4.356 4.340 -0.000 0.000 0.220 115 L C 0.620 177.376 176.870 -0.190 0.000 1.127 115 L CA 1.438 56.128 54.840 -0.250 0.000 0.786 115 L CB -0.496 41.273 42.059 -0.483 0.000 0.914 115 L HN 0.449 nan 8.230 nan 0.000 0.443 116 L N 0.395 121.548 121.223 -0.117 0.000 2.529 116 L HA 0.261 4.601 4.340 -0.000 0.000 0.223 116 L C 1.631 178.550 176.870 0.083 0.000 1.113 116 L CA 0.636 55.455 54.840 -0.034 0.000 0.861 116 L CB -0.178 41.880 42.059 -0.002 0.000 1.012 116 L HN 0.638 nan 8.230 nan 0.000 0.461 117 G N 0.327 109.156 108.800 0.048 0.000 2.157 117 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 117 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 117 G C 0.246 175.177 174.900 0.051 0.000 0.979 117 G CA 0.058 45.222 45.100 0.106 0.000 0.650 117 G HN 0.089 nan 8.290 nan 0.000 0.529 118 V N 1.820 121.774 119.914 0.066 0.000 2.637 118 V HA 0.623 4.743 4.120 -0.000 0.000 0.296 118 V C 0.963 177.110 176.094 0.088 0.000 1.046 118 V CA 0.781 63.143 62.300 0.103 0.000 1.066 118 V CB 1.197 33.130 31.823 0.183 0.000 0.968 118 V HN 0.954 nan 8.190 nan 0.000 0.483 119 T N 2.194 116.810 114.554 0.103 0.000 2.906 119 T HA 0.871 5.221 4.350 -0.000 0.000 0.295 119 T C -1.071 173.689 174.700 0.100 0.000 1.075 119 T CA -0.659 61.491 62.100 0.083 0.000 1.005 119 T CB 2.228 71.262 68.868 0.277 0.000 1.136 119 T HN 0.966 nan 8.240 nan 0.000 0.498 120 Y N -2.183 118.213 120.300 0.160 0.000 2.774 120 Y HA 0.771 5.321 4.550 -0.000 0.000 0.346 120 Y C -1.098 174.765 175.900 -0.062 0.000 1.222 120 Y CA -1.313 56.792 58.100 0.009 0.000 1.088 120 Y CB 0.530 38.969 38.460 -0.035 0.000 1.354 120 Y HN 0.788 nan 8.280 nan 0.000 0.455 121 S N 0.507 116.292 115.700 0.142 0.000 2.599 121 S HA 0.887 5.357 4.470 -0.000 0.000 0.287 121 S C -1.283 173.315 174.600 -0.003 0.000 1.105 121 S CA -0.429 57.764 58.200 -0.013 0.000 0.899 121 S CB 1.936 65.030 63.200 -0.177 0.000 1.100 121 S HN 0.973 nan 8.310 nan 0.000 0.482 122 S N 0.357 116.032 115.700 -0.042 0.000 2.586 122 S HA 0.443 4.913 4.470 -0.000 0.000 0.277 122 S C -2.657 171.909 174.600 -0.056 0.000 1.131 122 S CA -0.902 57.266 58.200 -0.053 0.000 0.848 122 S CB 0.965 64.131 63.200 -0.056 0.000 1.091 122 S HN 0.312 nan 8.310 nan 0.000 0.453 123 P HA 0.014 nan 4.420 nan 0.000 0.220 123 P C 0.322 177.608 177.300 -0.022 0.000 1.144 123 P CA 1.399 64.474 63.100 -0.041 0.000 0.800 123 P CB -0.045 31.636 31.700 -0.033 0.000 0.772 124 T N -3.138 111.403 114.554 -0.021 0.000 2.909 124 T HA 0.672 5.022 4.350 -0.000 0.000 0.299 124 T C -1.183 173.519 174.700 0.003 0.000 1.073 124 T CA -0.855 61.243 62.100 -0.003 0.000 0.999 124 T CB 1.275 70.139 68.868 -0.006 0.000 1.098 124 T HN -0.209 nan 8.240 nan 0.000 0.477 125 L N 1.543 122.785 121.223 0.032 0.000 2.482 125 L HA 0.866 5.206 4.340 -0.000 0.000 0.263 125 L C -0.578 176.343 176.870 0.084 0.000 0.957 125 L CA -1.196 53.683 54.840 0.066 0.000 0.836 125 L CB 2.160 44.291 42.059 0.120 0.000 1.324 125 L HN 1.119 nan 8.230 nan 0.000 0.406 126 A N 0.868 123.738 122.820 0.082 0.000 2.572 126 A HA 0.892 5.212 4.320 -0.000 0.000 0.295 126 A C -0.604 177.066 177.584 0.144 0.000 1.072 126 A CA -0.458 51.641 52.037 0.104 0.000 0.691 126 A CB 2.160 21.195 19.000 0.060 0.000 1.291 126 A HN 0.645 nan 8.150 nan 0.000 0.404 127 T N -1.123 113.549 114.554 0.196 0.000 2.940 127 T HA 0.740 5.090 4.350 -0.000 0.000 0.288 127 T C 0.961 175.784 174.700 0.205 0.000 1.033 127 T CA 0.588 62.840 62.100 0.253 0.000 1.033 127 T CB 1.141 70.183 68.868 0.291 0.000 1.079 127 T HN 2.670 nan 8.240 nan 0.000 0.496 128 G N 1.483 110.409 108.800 0.210 0.000 2.634 128 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.309 128 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.309 128 G C 0.493 175.535 174.900 0.237 0.000 1.265 128 G CA 0.766 46.002 45.100 0.227 0.000 0.998 128 G HN 0.823 nan 8.290 nan 0.000 0.551 129 F N 2.458 122.525 119.950 0.194 0.000 2.154 129 F HA -0.008 4.519 4.527 -0.000 0.000 0.301 129 F C 2.957 178.864 175.800 0.178 0.000 1.087 129 F CA 2.788 60.912 58.000 0.207 0.000 1.274 129 F CB -0.567 38.511 39.000 0.129 0.000 1.009 129 F HN 0.525 nan 8.300 nan 0.000 0.485 130 G N -0.954 108.020 108.800 0.291 0.000 2.462 130 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 130 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 130 G C 1.816 176.761 174.900 0.076 0.000 1.121 130 G CA 0.697 45.900 45.100 0.171 0.000 0.758 130 G HN 0.505 nan 8.290 nan 0.000 0.559 131 A N 0.398 123.225 122.820 0.012 0.000 1.969 131 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 131 A C 2.073 179.489 177.584 -0.281 0.000 1.169 131 A CA 1.864 53.800 52.037 -0.168 0.000 0.635 131 A CB -0.452 18.378 19.000 -0.282 0.000 0.810 131 A HN 0.504 nan 8.150 nan 0.000 0.445 132 H N -1.625 117.409 119.070 -0.061 0.000 2.431 132 H HA 0.231 4.787 4.556 -0.000 0.000 0.295 132 H C 2.053 177.373 175.328 -0.014 0.000 1.038 132 H CA 1.541 57.542 56.048 -0.079 0.000 1.360 132 H CB -0.010 29.640 29.762 -0.186 0.000 1.433 132 H HN 0.383 nan 8.280 nan 0.000 0.536 133 M N -0.706 118.994 119.600 0.167 0.000 2.691 133 M HA 0.232 4.712 4.480 -0.000 0.000 0.261 133 M C 2.394 178.748 176.300 0.091 0.000 1.227 133 M CA 0.783 56.171 55.300 0.147 0.000 1.197 133 M CB 0.236 32.971 32.600 0.226 0.000 1.294 133 M HN 0.290 nan 8.290 nan 0.000 0.508 134 A N 1.080 123.950 122.820 0.084 0.000 1.897 134 A HA -0.117 4.202 4.320 -0.000 0.000 0.215 134 A C 1.894 179.489 177.584 0.018 0.000 1.181 134 A CA 1.496 53.560 52.037 0.045 0.000 0.620 134 A CB -0.734 18.293 19.000 0.044 0.000 0.821 134 A HN 0.422 nan 8.150 nan 0.000 0.443 135 N N 0.117 118.818 118.700 0.002 0.000 2.069 135 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 135 N C -0.759 174.739 175.510 -0.019 0.000 1.031 135 N CA 1.814 54.851 53.050 -0.022 0.000 0.852 135 N CB -1.485 36.965 38.487 -0.061 0.000 1.018 135 N HN 0.274 nan 8.380 nan 0.000 0.423 136 P HA -0.082 nan 4.420 nan 0.000 0.218 136 P C 1.595 178.894 177.300 -0.002 0.000 1.148 136 P CA 0.890 63.985 63.100 -0.008 0.000 0.822 136 P CB 0.057 31.759 31.700 0.004 0.000 0.784 137 L N -1.720 119.507 121.223 0.006 0.000 2.034 137 L HA -0.081 4.259 4.340 -0.000 0.000 0.203 137 L C 2.423 179.294 176.870 0.002 0.000 1.074 137 L CA 1.164 56.008 54.840 0.007 0.000 0.748 137 L CB -1.087 40.980 42.059 0.013 0.000 0.905 137 L HN -0.096 nan 8.230 nan 0.000 0.439 138 L N -0.418 120.806 121.223 0.002 0.000 2.127 138 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 138 L C 2.685 179.555 176.870 -0.002 0.000 1.089 138 L CA 1.205 56.047 54.840 0.002 0.000 0.757 138 L CB -0.593 41.469 42.059 0.005 0.000 0.899 138 L HN 0.229 nan 8.230 nan 0.000 0.434 139 R N 0.232 120.726 120.500 -0.009 0.000 2.189 139 R HA -0.128 4.212 4.340 -0.000 0.000 0.223 139 R C 2.159 178.452 176.300 -0.011 0.000 1.092 139 R CA 0.874 56.965 56.100 -0.016 0.000 0.989 139 R CB -0.107 30.177 30.300 -0.027 0.000 0.876 139 R HN 0.343 nan 8.270 nan 0.000 0.457 140 K N 0.033 120.429 120.400 -0.007 0.000 2.217 140 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 140 K C 0.730 177.329 176.600 -0.002 0.000 1.051 140 K CA 0.521 56.804 56.287 -0.005 0.000 0.952 140 K CB 0.254 32.752 32.500 -0.003 0.000 0.736 140 K HN -0.057 nan 8.250 nan 0.000 0.453 145 K N 0.898 121.313 120.400 0.025 0.000 2.459 145 K HA 0.188 4.508 4.320 -0.000 0.000 0.193 145 K C 0.117 176.741 176.600 0.039 0.000 1.030 145 K CA 0.715 57.018 56.287 0.027 0.000 1.026 145 K CB 0.237 32.747 32.500 0.017 0.000 0.809 145 K HN 0.181 nan 8.250 nan 0.000 0.504 146 T N 2.143 116.732 114.554 0.059 0.000 2.767 146 T HA 0.135 4.485 4.350 -0.000 0.000 0.288 146 T C 0.291 175.061 174.700 0.116 0.000 0.963 146 T CA -0.611 61.535 62.100 0.077 0.000 1.019 146 T CB 1.471 70.394 68.868 0.093 0.000 0.923 146 T HN 0.222 nan 8.240 nan 0.000 0.468 147 T N -0.676 113.915 114.554 0.061 0.000 2.912 147 T HA 0.368 4.718 4.350 -0.000 0.000 0.280 147 T C 1.621 176.258 174.700 -0.105 0.000 0.989 147 T CA -0.897 61.224 62.100 0.035 0.000 0.995 147 T CB 0.722 69.591 68.868 0.003 0.000 1.077 147 T HN 0.186 nan 8.240 nan 0.000 0.531 148 V N 1.085 120.838 119.914 -0.268 0.000 2.490 148 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 148 V C 2.751 178.666 176.094 -0.300 0.000 1.061 148 V CA 1.519 63.465 62.300 -0.589 0.000 1.064 148 V CB -1.381 30.117 31.823 -0.541 0.000 0.670 148 V HN 0.752 nan 8.190 nan 0.000 0.461 149 Q N 0.402 120.106 119.800 -0.159 0.000 1.990 149 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 149 Q C 2.351 178.305 176.000 -0.076 0.000 0.980 149 Q CA 1.812 57.557 55.803 -0.096 0.000 0.832 149 Q CB -0.929 27.775 28.738 -0.056 0.000 0.897 149 Q HN 0.478 nan 8.270 nan 0.000 0.427 150 V N 1.145 121.024 119.914 -0.059 0.000 2.252 150 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 150 V C 2.194 178.264 176.094 -0.040 0.000 1.056 150 V CA 2.054 64.334 62.300 -0.034 0.000 1.022 150 V CB -1.345 30.469 31.823 -0.014 0.000 0.641 150 V HN 0.473 nan 8.190 nan 0.000 0.445 151 A N -0.473 122.310 122.820 -0.062 0.000 1.851 151 A HA -0.314 4.006 4.320 -0.000 0.000 0.216 151 A C 2.316 179.862 177.584 -0.062 0.000 1.195 151 A CA 2.178 54.184 52.037 -0.052 0.000 0.622 151 A CB -0.703 18.254 19.000 -0.072 0.000 0.831 151 A HN 0.638 nan 8.150 nan 0.000 0.444 152 E N -0.432 119.701 120.200 -0.110 0.000 2.160 152 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 152 E C 1.972 178.555 176.600 -0.028 0.000 0.991 152 E CA 1.360 57.718 56.400 -0.069 0.000 0.810 152 E CB -0.114 29.533 29.700 -0.088 0.000 0.742 152 E HN 0.777 nan 8.360 nan 0.000 0.466 153 E N -0.023 120.158 120.200 -0.032 0.000 2.007 153 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 153 E C 2.019 178.612 176.600 -0.011 0.000 0.999 153 E CA 1.135 57.526 56.400 -0.014 0.000 0.811 153 E CB -0.222 29.469 29.700 -0.015 0.000 0.762 153 E HN 0.316 nan 8.360 nan 0.000 0.450 154 A N 1.313 124.125 122.820 -0.013 0.000 1.917 154 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 154 A C 2.223 179.796 177.584 -0.019 0.000 1.182 154 A CA 1.706 53.737 52.037 -0.010 0.000 0.633 154 A CB -0.832 18.166 19.000 -0.004 0.000 0.819 154 A HN 0.411 nan 8.150 nan 0.000 0.448 155 I N -0.456 120.103 120.570 -0.018 0.000 2.361 155 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 155 I C 2.190 178.265 176.117 -0.071 0.000 1.133 155 I CA 1.082 62.363 61.300 -0.032 0.000 1.413 155 I CB -0.252 37.743 38.000 -0.009 0.000 1.073 155 I HN 0.175 nan 8.210 nan 0.000 0.424 156 V N 0.935 120.827 119.914 -0.036 0.000 2.488 156 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 156 V C 2.272 178.312 176.094 -0.091 0.000 1.046 156 V CA 1.709 63.983 62.300 -0.044 0.000 1.053 156 V CB -0.849 31.016 31.823 0.070 0.000 0.679 156 V HN 0.536 nan 8.190 nan 0.000 0.458 157 N N 1.056 119.725 118.700 -0.053 0.000 2.142 157 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 157 N C 1.878 177.344 175.510 -0.074 0.000 1.023 157 N CA 1.674 54.694 53.050 -0.049 0.000 0.852 157 N CB 0.052 38.529 38.487 -0.016 0.000 0.998 157 N HN 0.428 nan 8.380 nan 0.000 0.424 158 A N 1.424 124.201 122.820 -0.071 0.000 1.902 158 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 158 A C 2.256 179.769 177.584 -0.119 0.000 1.181 158 A CA 1.159 53.159 52.037 -0.062 0.000 0.623 158 A CB -0.424 18.550 19.000 -0.043 0.000 0.818 158 A HN 0.285 nan 8.150 nan 0.000 0.443 159 M N -0.833 118.629 119.600 -0.229 0.000 2.279 159 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 159 M C 2.128 178.253 176.300 -0.290 0.000 1.062 159 M CA 1.639 56.710 55.300 -0.381 0.000 1.099 159 M CB -1.133 30.941 32.600 -0.877 0.000 1.394 159 M HN 0.627 nan 8.290 nan 0.000 0.426 160 R N -0.033 120.323 120.500 -0.241 0.000 2.062 160 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 160 R C 2.046 178.132 176.300 -0.357 0.000 1.128 160 R CA 1.167 57.100 56.100 -0.278 0.000 0.960 160 R CB -0.117 30.019 30.300 -0.273 0.000 0.855 160 R HN 0.152 nan 8.270 nan 0.000 0.432 161 V N 1.825 121.631 119.914 -0.180 0.000 2.332 161 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 161 V C 2.385 178.506 176.094 0.045 0.000 1.055 161 V CA 1.788 64.093 62.300 0.009 0.000 1.038 161 V CB -0.454 31.417 31.823 0.080 0.000 0.651 161 V HN 0.367 nan 8.190 nan 0.000 0.450 162 L N -1.390 119.839 121.223 0.010 0.000 2.191 162 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 162 L C 2.464 179.351 176.870 0.029 0.000 1.103 162 L CA 1.655 56.511 54.840 0.026 0.000 0.769 162 L CB -0.638 41.432 42.059 0.019 0.000 0.908 162 L HN 0.412 nan 8.230 nan 0.000 0.438 163 Y N -0.739 119.483 120.300 -0.130 0.000 2.457 163 Y HA -0.193 4.357 4.550 -0.000 0.000 0.292 163 Y C 2.233 178.151 175.900 0.029 0.000 1.125 163 Y CA 0.874 58.922 58.100 -0.086 0.000 1.254 163 Y CB -0.152 38.231 38.460 -0.128 0.000 1.012 163 Y HN 0.055 nan 8.280 nan 0.000 0.555 164 Y N 0.064 120.337 120.300 -0.046 0.000 2.243 164 Y HA -0.043 4.507 4.550 0.000 0.000 0.293 164 Y C 2.011 177.841 175.900 -0.118 0.000 1.124 164 Y CA 1.276 59.299 58.100 -0.128 0.000 1.159 164 Y CB -0.081 38.312 38.460 -0.111 0.000 1.008 164 Y HN -0.002 nan 8.280 nan 0.000 0.527 165 R N -0.729 119.813 120.500 0.071 0.000 2.373 165 R HA 0.126 4.466 4.340 -0.000 0.000 0.221 165 R C -0.395 175.754 176.300 -0.251 0.000 0.893 165 R CA 0.129 56.216 56.100 -0.021 0.000 1.049 165 R CB -0.175 30.171 30.300 0.077 0.000 1.119 165 R HN 0.138 nan 8.270 nan 0.000 0.535 166 D N 1.005 121.172 120.400 -0.387 0.000 2.313 166 D HA 0.275 4.915 4.640 -0.000 0.000 0.239 166 D C 0.696 176.798 176.300 -0.331 0.000 1.142 166 D CA -0.237 53.326 54.000 -0.729 0.000 0.847 166 D CB 1.597 41.979 40.800 -0.697 0.000 1.082 166 D HN 0.083 nan 8.370 nan 0.000 0.480 167 A N 5.032 127.692 122.820 -0.266 0.000 2.209 167 A HA -0.050 4.270 4.320 -0.000 0.000 0.212 167 A C 1.336 178.888 177.584 -0.053 0.000 1.158 167 A CA 0.614 52.586 52.037 -0.108 0.000 0.742 167 A CB 0.020 18.986 19.000 -0.057 0.000 0.790 167 A HN 0.421 nan 8.150 nan 0.000 0.472 168 R N 0.408 120.869 120.500 -0.064 0.000 2.700 168 R HA 0.179 4.519 4.340 -0.000 0.000 0.377 168 R C -0.159 176.165 176.300 0.040 0.000 1.130 168 R CA 0.512 56.618 56.100 0.010 0.000 1.055 168 R CB -0.288 30.035 30.300 0.039 0.000 1.387 168 R HN 0.554 nan 8.270 nan 0.000 0.580 169 S N -1.295 114.436 115.700 0.052 0.000 2.648 169 S HA 0.645 5.115 4.470 -0.000 0.000 0.305 169 S C -0.085 174.650 174.600 0.224 0.000 1.094 169 S CA -0.624 57.650 58.200 0.123 0.000 0.983 169 S CB 2.623 65.898 63.200 0.125 0.000 1.101 169 S HN 0.056 nan 8.310 nan 0.000 0.514 170 S N -0.540 115.270 115.700 0.184 0.000 2.600 170 S HA 0.471 4.941 4.470 -0.000 0.000 0.300 170 S C 0.702 175.206 174.600 -0.162 0.000 1.087 170 S CA -0.879 57.396 58.200 0.125 0.000 0.965 170 S CB 1.745 64.999 63.200 0.089 0.000 1.089 170 S HN 0.880 nan 8.310 nan 0.000 0.496 171 R N 1.465 121.732 120.500 -0.388 0.000 2.153 171 R HA 0.119 4.459 4.340 -0.000 0.000 0.218 171 R C -0.385 175.807 176.300 -0.181 0.000 1.072 171 R CA 0.824 56.491 56.100 -0.722 0.000 0.990 171 R CB -0.214 29.776 30.300 -0.517 0.000 0.889 171 R HN 0.650 nan 8.270 nan 0.000 0.452 172 N N -0.001 118.674 118.700 -0.041 0.000 2.498 172 N HA 0.279 5.019 4.740 -0.000 0.000 0.287 172 N C -1.011 174.601 175.510 0.170 0.000 1.097 172 N CA -0.319 52.747 53.050 0.028 0.000 0.973 172 N CB 1.131 39.612 38.487 -0.011 0.000 1.153 172 N HN 0.114 nan 8.380 nan 0.000 0.472 173 F N -2.147 117.767 119.950 -0.061 0.000 2.789 173 F HA 0.765 5.292 4.527 -0.000 0.000 0.319 173 F C -0.908 174.868 175.800 -0.041 0.000 1.168 173 F CA -1.069 56.906 58.000 -0.042 0.000 0.934 173 F CB 1.112 40.079 39.000 -0.055 0.000 1.375 173 F HN 0.176 nan 8.300 nan 0.000 0.480 174 S N 1.256 117.026 115.700 0.117 0.000 2.536 174 S HA 0.796 5.266 4.470 -0.000 0.000 0.298 174 S C -1.469 173.111 174.600 -0.033 0.000 1.083 174 S CA -0.683 57.464 58.200 -0.088 0.000 0.995 174 S CB 1.855 65.020 63.200 -0.058 0.000 1.058 174 S HN 0.804 nan 8.310 nan 0.000 0.488 175 L N 2.023 123.119 121.223 -0.212 0.000 2.371 175 L HA 0.957 5.297 4.340 -0.000 0.000 0.262 175 L C -1.173 175.493 176.870 -0.338 0.000 1.006 175 L CA -0.401 54.362 54.840 -0.129 0.000 0.818 175 L CB 1.714 43.796 42.059 0.038 0.000 1.354 175 L HN 0.789 nan 8.230 nan 0.000 0.415 176 A N 4.409 127.095 122.820 -0.224 0.000 2.515 176 A HA 0.829 5.149 4.320 -0.000 0.000 0.298 176 A C -1.541 176.031 177.584 -0.019 0.000 1.059 176 A CA -0.446 51.476 52.037 -0.192 0.000 0.698 176 A CB 1.434 20.287 19.000 -0.245 0.000 1.289 176 A HN 0.587 nan 8.150 nan 0.000 0.404 177 I N 2.262 122.854 120.570 0.035 0.000 2.498 177 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 177 I C -1.044 175.155 176.117 0.137 0.000 1.032 177 I CA -0.503 60.862 61.300 0.109 0.000 1.073 177 I CB 2.051 40.099 38.000 0.079 0.000 1.251 177 I HN 0.366 nan 8.210 nan 0.000 0.426 178 I N 4.245 124.915 120.570 0.167 0.000 2.428 178 I HA 0.293 4.463 4.170 -0.000 0.000 0.279 178 I C -0.568 175.621 176.117 0.119 0.000 1.040 178 I CA -0.437 60.935 61.300 0.120 0.000 1.171 178 I CB 0.636 38.689 38.000 0.089 0.000 1.312 178 I HN 0.576 nan 8.210 nan 0.000 0.470 179 D N 4.411 124.894 120.400 0.139 0.000 2.193 179 D HA 0.250 4.890 4.640 -0.000 0.000 0.244 179 D C 1.400 177.732 176.300 0.055 0.000 1.064 179 D CA -0.496 53.585 54.000 0.135 0.000 0.845 179 D CB 1.582 42.509 40.800 0.212 0.000 1.148 179 D HN 0.515 nan 8.370 nan 0.000 0.464 180 K N 2.209 122.615 120.400 0.009 0.000 2.360 180 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 180 K C 0.131 176.742 176.600 0.017 0.000 1.046 180 K CA 0.670 56.958 56.287 0.000 0.000 0.940 180 K CB -0.066 32.421 32.500 -0.023 0.000 0.748 180 K HN 0.253 nan 8.250 nan 0.000 0.465 184 L N 1.766 123.032 121.223 0.071 0.000 2.265 184 L HA 0.676 5.016 4.340 -0.000 0.000 0.289 184 L C -0.601 176.336 176.870 0.111 0.000 1.033 184 L CA -0.377 54.522 54.840 0.098 0.000 0.814 184 L CB 1.367 43.489 42.059 0.104 0.000 1.203 184 L HN 0.469 nan 8.230 nan 0.000 0.423 185 T N 5.229 119.851 114.554 0.113 0.000 2.788 185 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 185 T C -0.738 174.044 174.700 0.136 0.000 1.009 185 T CA -0.081 62.082 62.100 0.106 0.000 0.949 185 T CB 0.446 69.351 68.868 0.061 0.000 0.946 185 T HN 0.323 nan 8.240 nan 0.000 0.453 186 F N 4.410 124.369 119.950 0.016 0.000 2.332 186 F HA 0.423 4.950 4.527 -0.000 0.000 0.368 186 F C 0.167 175.965 175.800 -0.003 0.000 1.110 186 F CA -1.129 56.880 58.000 0.014 0.000 1.087 186 F CB 0.585 39.593 39.000 0.014 0.000 1.235 186 F HN 0.274 nan 8.300 nan 0.000 0.470 187 K N 6.490 126.841 120.400 -0.081 0.000 2.234 187 K HA 0.365 4.685 4.320 -0.000 0.000 0.277 187 K C -0.465 176.083 176.600 -0.088 0.000 1.038 187 K CA -0.660 55.597 56.287 -0.050 0.000 0.888 187 K CB 1.687 34.120 32.500 -0.111 0.000 1.091 187 K HN 0.568 nan 8.250 nan 0.000 0.467 188 K N 1.459 121.880 120.400 0.036 0.000 2.258 188 K HA 0.236 4.556 4.320 -0.000 0.000 0.236 188 K C -0.061 176.487 176.600 -0.087 0.000 1.008 188 K CA -0.839 55.465 56.287 0.028 0.000 0.869 188 K CB 1.072 33.663 32.500 0.152 0.000 1.171 188 K HN 0.512 nan 8.250 nan 0.000 0.447 189 N N -0.285 118.354 118.700 -0.102 0.000 2.708 189 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 189 N C -0.859 174.507 175.510 -0.240 0.000 1.123 189 N CA 0.381 53.351 53.050 -0.132 0.000 0.739 189 N CB -1.285 37.160 38.487 -0.071 0.000 1.113 189 N HN 0.239 nan 8.380 nan 0.000 0.561 190 L N 0.381 121.331 121.223 -0.454 0.000 2.473 190 L HA 0.211 4.551 4.340 -0.000 0.000 0.265 190 L C 0.919 177.476 176.870 -0.522 0.000 1.243 190 L CA 1.017 55.480 54.840 -0.628 0.000 0.822 190 L CB 0.199 41.523 42.059 -1.224 0.000 1.101 190 L HN 0.204 nan 8.230 nan 0.000 0.507 191 Q N -0.670 118.958 119.800 -0.288 0.000 2.416 191 Q HA 0.465 4.805 4.340 -0.000 0.000 0.281 191 Q C -1.560 174.517 176.000 0.128 0.000 1.067 191 Q CA -0.938 54.837 55.803 -0.046 0.000 0.809 191 Q CB 2.663 31.370 28.738 -0.051 0.000 1.418 191 Q HN 0.278 nan 8.270 nan 0.000 0.411 192 V N 2.723 122.692 119.914 0.092 0.000 2.439 192 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 192 V C 0.112 176.239 176.094 0.055 0.000 1.040 192 V CA 0.130 62.462 62.300 0.054 0.000 1.002 192 V CB 0.502 32.254 31.823 -0.120 0.000 1.000 192 V HN 0.590 nan 8.190 nan 0.000 0.477 193 E N 3.280 123.521 120.200 0.068 0.000 2.355 193 E HA 0.443 4.793 4.350 -0.000 0.000 0.261 193 E C -0.023 176.625 176.600 0.081 0.000 0.943 193 E CA -0.970 55.476 56.400 0.077 0.000 0.806 193 E CB 0.914 30.651 29.700 0.060 0.000 1.286 193 E HN 0.646 nan 8.360 nan 0.000 0.424 194 N N 0.263 119.022 118.700 0.098 0.000 2.738 194 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 194 N C -0.616 174.976 175.510 0.137 0.000 1.047 194 N CA 0.714 53.826 53.050 0.104 0.000 0.707 194 N CB -1.419 37.113 38.487 0.075 0.000 0.937 194 N HN 0.439 nan 8.380 nan 0.000 0.545 195 M N 0.474 120.192 119.600 0.198 0.000 2.144 195 M HA 0.186 4.666 4.480 -0.000 0.000 0.356 195 M C 0.752 177.174 176.300 0.203 0.000 1.217 195 M CA 0.000 55.458 55.300 0.263 0.000 1.087 195 M CB 1.336 34.184 32.600 0.413 0.000 1.609 195 M HN -0.156 nan 8.290 nan 0.000 0.467 196 K N 2.454 122.914 120.400 0.100 0.000 2.349 196 K HA 0.091 4.411 4.320 -0.000 0.000 0.289 196 K C -0.512 175.907 176.600 -0.300 0.000 1.064 196 K CA 0.459 56.758 56.287 0.020 0.000 0.947 196 K CB 0.889 33.458 32.500 0.115 0.000 1.007 196 K HN 0.746 nan 8.250 nan 0.000 0.478 197 W N 0.629 121.841 121.300 -0.147 0.000 2.576 197 W HA 0.008 4.668 4.660 -0.000 0.000 0.236 197 W C 1.369 177.562 176.519 -0.544 0.000 0.989 197 W CA -0.278 56.812 57.345 -0.425 0.000 1.254 197 W CB 0.377 29.720 29.460 -0.196 0.000 0.857 197 W HN 0.711 nan 8.180 nan 0.000 0.662 198 D N 1.453 121.821 120.400 -0.054 0.000 2.157 198 D HA -0.306 4.334 4.640 -0.000 0.000 0.191 198 D C 1.890 178.147 176.300 -0.071 0.000 1.004 198 D CA 2.577 56.562 54.000 -0.025 0.000 0.854 198 D CB -0.324 40.514 40.800 0.063 0.000 0.936 198 D HN 0.200 nan 8.370 nan 0.000 0.446 199 F N -0.553 119.435 119.950 0.063 0.000 2.373 199 F HA 0.060 4.587 4.527 -0.000 0.000 0.300 199 F C 1.999 177.831 175.800 0.053 0.000 1.080 199 F CA 0.587 58.609 58.000 0.036 0.000 1.417 199 F CB -0.919 38.079 39.000 -0.002 0.000 1.070 199 F HN -0.008 nan 8.300 nan 0.000 0.546 200 A N 2.052 124.634 122.820 -0.396 0.000 2.076 200 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 200 A C 2.418 180.005 177.584 0.005 0.000 1.160 200 A CA 1.754 53.709 52.037 -0.138 0.000 0.653 200 A CB -0.782 18.142 19.000 -0.128 0.000 0.801 200 A HN 0.700 nan 8.150 nan 0.000 0.455 201 K N -0.748 119.655 120.400 0.006 0.000 2.155 201 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 201 K C 0.182 176.809 176.600 0.046 0.000 1.052 201 K CA 1.362 57.662 56.287 0.022 0.000 0.948 201 K CB -0.248 32.261 32.500 0.016 0.000 0.728 201 K HN 0.215 nan 8.250 nan 0.000 0.448 202 D N 0.872 121.319 120.400 0.078 0.000 2.349 202 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 202 D C -0.107 176.240 176.300 0.079 0.000 1.029 202 D CA 0.415 54.461 54.000 0.077 0.000 0.879 202 D CB 0.088 40.944 40.800 0.094 0.000 0.906 202 D HN 0.232 nan 8.370 nan 0.000 0.528 203 I N 2.467 123.092 120.570 0.091 0.000 2.337 203 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 203 I C -0.031 176.121 176.117 0.058 0.000 1.041 203 I CA -0.476 60.876 61.300 0.087 0.000 1.199 203 I CB 0.575 38.654 38.000 0.133 0.000 1.370 203 I HN -0.276 nan 8.210 nan 0.000 0.470 204 K N 5.223 125.644 120.400 0.034 0.000 2.318 204 K HA 0.875 5.195 4.320 -0.000 0.000 0.249 204 K C 0.149 176.742 176.600 -0.011 0.000 0.942 204 K CA -0.508 55.788 56.287 0.015 0.000 0.808 204 K CB 1.638 34.137 32.500 -0.001 0.000 1.189 204 K HN 0.620 nan 8.250 nan 0.000 0.428 205 G N 1.774 110.560 108.800 -0.023 0.000 2.645 205 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.246 205 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.246 205 G C -0.294 174.595 174.900 -0.018 0.000 1.322 205 G CA 0.495 45.521 45.100 -0.124 0.000 0.898 205 G HN 1.009 nan 8.290 nan 0.000 0.573 206 Y N -2.036 118.273 120.300 0.014 0.000 2.768 206 Y HA 0.615 5.165 4.550 0.000 0.000 0.249 206 Y C 1.316 177.222 175.900 0.010 0.000 1.146 206 Y CA 0.237 58.345 58.100 0.013 0.000 1.171 206 Y CB -0.032 38.435 38.460 0.012 0.000 1.249 206 Y HN 1.722 nan 8.280 nan 0.000 0.567 207 G N 0.675 109.434 108.800 -0.069 0.000 4.432 207 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.158 207 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.158 207 G C 0.942 175.795 174.900 -0.077 0.000 1.637 207 G CA 0.301 45.387 45.100 -0.023 0.000 0.900 207 G HN 0.361 nan 8.290 nan 0.000 0.292 208 T N -0.771 113.697 114.554 -0.144 0.000 3.001 208 T HA 0.337 4.687 4.350 -0.000 0.000 0.251 208 T C 0.986 175.609 174.700 -0.129 0.000 1.040 208 T CA 0.926 62.961 62.100 -0.108 0.000 0.985 208 T CB 0.509 69.329 68.868 -0.079 0.000 1.011 208 T HN 0.458 nan 8.240 nan 0.000 0.509 209 Q N 1.125 120.803 119.800 -0.204 0.000 2.392 209 Q HA 0.192 4.532 4.340 -0.000 0.000 0.262 209 Q C 0.613 176.555 176.000 -0.098 0.000 1.003 209 Q CA 0.238 55.944 55.803 -0.161 0.000 0.888 209 Q CB 0.689 29.297 28.738 -0.216 0.000 1.260 209 Q HN 0.325 nan 8.270 nan 0.000 0.435 210 K N 3.163 123.523 120.400 -0.066 0.000 2.399 210 K HA 0.215 4.535 4.320 -0.000 0.000 0.196 210 K C 0.646 177.228 176.600 -0.030 0.000 1.117 210 K CA 0.137 56.399 56.287 -0.041 0.000 0.965 210 K CB 0.430 32.911 32.500 -0.032 0.000 0.983 210 K HN 0.668 nan 8.250 nan 0.000 0.531 211 I N 0.000 120.551 120.570 -0.031 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 211 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494