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 1uxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQHAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.055 3.960 0.159 0.000 0.244 1 G C 0.000 174.755 174.900 -0.242 0.000 0.946 1 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 2 S N 0.020 115.516 115.700 -0.340 0.000 2.617 2 S HA 0.830 5.395 4.470 0.159 0.000 0.283 2 S C -0.597 173.679 174.600 -0.540 0.000 1.189 2 S CA -0.635 57.400 58.200 -0.276 0.000 1.036 2 S CB 0.996 64.120 63.200 -0.126 0.000 1.014 2 S HN 0.565 nan 8.310 nan 0.000 0.522 3 H N 0.062 119.145 119.070 0.023 0.000 2.985 3 H HA 0.620 5.270 4.556 0.157 0.000 0.360 3 H C -0.754 174.606 175.328 0.053 0.000 1.221 3 H CA -0.667 55.401 56.048 0.033 0.000 1.121 3 H CB 1.907 31.680 29.762 0.018 0.000 1.854 3 H HN 0.709 nan 8.280 nan 0.000 0.551 4 S N 0.771 116.594 115.700 0.205 0.000 2.569 4 S HA 0.665 5.230 4.470 0.159 0.000 0.280 4 S C -0.693 173.999 174.600 0.153 0.000 1.111 4 S CA -0.920 57.373 58.200 0.156 0.000 0.887 4 S CB 2.824 66.089 63.200 0.108 0.000 1.095 4 S HN 0.594 nan 8.310 nan 0.000 0.476 5 M N 2.005 121.686 119.600 0.134 0.000 2.395 5 M HA 0.658 5.233 4.480 0.159 0.000 0.307 5 M C -1.618 174.682 176.300 -0.001 0.000 1.091 5 M CA -0.395 54.970 55.300 0.107 0.000 0.919 5 M CB 1.645 34.337 32.600 0.153 0.000 1.662 5 M HN 0.777 nan 8.290 nan 0.000 0.440 6 R N 3.337 123.748 120.500 -0.149 0.000 2.604 6 R HA 0.410 4.845 4.340 0.159 0.000 0.281 6 R C -2.172 173.697 176.300 -0.718 0.000 1.020 6 R CA -0.576 55.263 56.100 -0.435 0.000 0.899 6 R CB 1.800 31.747 30.300 -0.587 0.000 1.205 6 R HN 0.695 nan 8.270 nan 0.000 0.450 7 Y N 2.063 121.986 120.300 -0.628 0.000 2.335 7 Y HA 0.486 5.124 4.550 0.146 0.000 0.338 7 Y C -0.170 175.252 175.900 -0.798 0.000 0.977 7 Y CA -0.581 57.118 58.100 -0.668 0.000 1.114 7 Y CB 1.246 39.276 38.460 -0.717 0.000 1.182 7 Y HN 0.350 nan 8.280 nan 0.000 0.463 8 F N 2.227 122.041 119.950 -0.226 0.000 2.480 8 F HA 0.573 5.175 4.527 0.126 0.000 0.329 8 F C -0.469 175.091 175.800 -0.400 0.000 1.091 8 F CA -1.004 56.910 58.000 -0.143 0.000 0.972 8 F CB 1.381 40.357 39.000 -0.040 0.000 1.150 8 F HN 0.459 nan 8.300 nan 0.000 0.467 9 H N -0.541 118.641 119.070 0.187 0.000 2.856 9 H HA 0.626 5.250 4.556 0.115 0.000 0.355 9 H C -1.074 174.322 175.328 0.114 0.000 1.079 9 H CA -1.067 55.047 56.048 0.111 0.000 1.240 9 H CB 1.896 31.799 29.762 0.236 0.000 1.701 9 H HN 0.446 nan 8.280 nan 0.000 0.527 10 T N 2.054 116.692 114.554 0.141 0.000 2.928 10 T HA 0.521 4.966 4.350 0.159 0.000 0.296 10 T C -0.446 174.375 174.700 0.202 0.000 1.000 10 T CA -0.804 61.385 62.100 0.147 0.000 0.989 10 T CB 1.269 70.174 68.868 0.063 0.000 1.005 10 T HN 0.513 nan 8.240 nan 0.000 0.442 11 S N 1.882 117.744 115.700 0.270 0.000 2.503 11 S HA 0.746 5.311 4.470 0.159 0.000 0.301 11 S C -0.525 174.180 174.600 0.175 0.000 1.087 11 S CA -0.718 57.644 58.200 0.271 0.000 1.042 11 S CB 1.435 64.815 63.200 0.300 0.000 1.043 11 S HN 0.532 nan 8.310 nan 0.000 0.489 12 V N 3.070 123.069 119.914 0.141 0.000 2.482 12 V HA 0.438 4.653 4.120 0.159 0.000 0.295 12 V C 0.186 176.337 176.094 0.094 0.000 1.026 12 V CA -0.889 61.469 62.300 0.097 0.000 0.856 12 V CB 1.595 33.452 31.823 0.057 0.000 1.001 12 V HN 0.984 nan 8.190 nan 0.000 0.424 13 S N 4.730 120.491 115.700 0.103 0.000 2.603 13 S HA 0.642 5.207 4.470 0.159 0.000 0.268 13 S C 0.122 174.758 174.600 0.060 0.000 1.317 13 S CA -0.722 57.536 58.200 0.096 0.000 1.012 13 S CB 0.767 64.047 63.200 0.134 0.000 0.926 13 S HN 0.929 nan 8.310 nan 0.000 0.539 14 R N -0.682 119.849 120.500 0.053 0.000 2.754 14 R HA 0.361 4.796 4.340 0.159 0.000 0.255 14 R C -3.368 172.952 176.300 0.034 0.000 1.723 14 R CA -1.592 54.527 56.100 0.033 0.000 1.596 14 R CB 0.019 30.335 30.300 0.027 0.000 1.424 14 R HN 0.347 nan 8.270 nan 0.000 0.662 15 P HA 0.039 nan 4.420 nan 0.000 0.264 15 P C 0.949 178.264 177.300 0.026 0.000 1.193 15 P CA 1.509 64.632 63.100 0.038 0.000 0.763 15 P CB 0.974 32.703 31.700 0.049 0.000 0.810 16 G N 3.245 112.059 108.800 0.024 0.000 2.179 16 G HA2 -0.300 3.756 3.960 0.159 0.000 0.260 16 G HA3 -0.300 3.756 3.960 0.159 0.000 0.260 16 G C 0.537 175.446 174.900 0.015 0.000 0.977 16 G CA -0.199 44.911 45.100 0.017 0.000 0.641 16 G HN 0.592 nan 8.290 nan 0.000 0.533 17 R N -0.006 120.504 120.500 0.018 0.000 2.727 17 R HA 0.502 4.937 4.340 0.159 0.000 0.410 17 R C 1.088 177.400 176.300 0.020 0.000 1.101 17 R CA 0.303 56.412 56.100 0.015 0.000 1.045 17 R CB 0.600 30.908 30.300 0.013 0.000 1.380 17 R HN 1.462 nan 8.270 nan 0.000 0.587 18 G N 1.091 109.903 108.800 0.021 0.000 2.615 18 G HA2 -0.225 3.830 3.960 0.159 0.000 0.218 18 G HA3 -0.225 3.830 3.960 0.159 0.000 0.218 18 G C -0.633 174.286 174.900 0.032 0.000 1.339 18 G CA -0.786 44.328 45.100 0.024 0.000 0.884 18 G HN 0.169 nan 8.290 nan 0.000 0.559 19 E N 1.128 121.350 120.200 0.035 0.000 2.345 19 E HA 0.472 4.917 4.350 0.159 0.000 0.259 19 E C -1.931 174.705 176.600 0.059 0.000 1.117 19 E CA -1.391 55.035 56.400 0.044 0.000 0.913 19 E CB 0.103 29.828 29.700 0.041 0.000 1.057 19 E HN 0.301 nan 8.360 nan 0.000 0.432 20 P HA 0.020 nan 4.420 nan 0.000 0.267 20 P C -0.248 177.126 177.300 0.123 0.000 1.200 20 P CA 0.276 63.434 63.100 0.097 0.000 0.772 20 P CB 0.441 32.207 31.700 0.111 0.000 0.855 21 R N 2.505 123.078 120.500 0.123 0.000 2.265 21 R HA 0.392 4.827 4.340 0.159 0.000 0.314 21 R C -1.072 175.364 176.300 0.226 0.000 1.053 21 R CA -0.410 55.775 56.100 0.142 0.000 0.931 21 R CB -0.014 30.335 30.300 0.081 0.000 1.024 21 R HN 0.364 nan 8.270 nan 0.000 0.457 22 F N 6.439 126.451 119.950 0.103 0.000 2.467 22 F HA 0.519 5.074 4.527 0.045 0.000 0.336 22 F C -1.203 174.700 175.800 0.173 0.000 1.123 22 F CA -0.915 57.174 58.000 0.148 0.000 0.964 22 F CB 0.874 39.988 39.000 0.189 0.000 1.136 22 F HN 0.350 nan 8.300 nan 0.000 0.447 23 I N 5.220 125.484 120.570 -0.510 0.000 2.499 23 I HA 0.363 4.628 4.170 0.159 0.000 0.288 23 I C -0.594 175.152 176.117 -0.618 0.000 1.048 23 I CA -0.585 60.450 61.300 -0.443 0.000 1.062 23 I CB 2.363 40.256 38.000 -0.178 0.000 1.238 23 I HN 0.594 nan 8.210 nan 0.000 0.426 24 T N 6.162 120.418 114.554 -0.496 0.000 2.893 24 T HA 0.777 5.222 4.350 0.159 0.000 0.293 24 T C -1.028 173.587 174.700 -0.142 0.000 1.027 24 T CA -0.498 61.391 62.100 -0.351 0.000 0.988 24 T CB 1.382 70.028 68.868 -0.370 0.000 1.043 24 T HN 0.432 nan 8.240 nan 0.000 0.461 25 V N 1.462 121.332 119.914 -0.074 0.000 2.962 25 V HA 1.051 5.266 4.120 0.159 0.000 0.313 25 V C 0.126 176.232 176.094 0.019 0.000 1.099 25 V CA -0.795 61.492 62.300 -0.022 0.000 0.971 25 V CB 1.681 33.533 31.823 0.050 0.000 1.028 25 V HN 1.125 nan 8.190 nan 0.000 0.430 26 G N 1.102 109.793 108.800 -0.181 0.000 2.495 26 G HA2 0.712 4.767 3.960 0.159 0.000 0.318 26 G HA3 0.712 4.767 3.960 0.159 0.000 0.318 26 G C -1.959 172.842 174.900 -0.165 0.000 1.257 26 G CA -0.676 44.245 45.100 -0.299 0.000 0.962 26 G HN 0.700 nan 8.290 nan 0.000 0.483 27 Y N 0.319 120.740 120.300 0.203 0.000 2.462 27 Y HA 0.510 5.150 4.550 0.150 0.000 0.346 27 Y C -0.073 176.061 175.900 0.391 0.000 0.976 27 Y CA -0.864 57.483 58.100 0.413 0.000 1.044 27 Y CB 2.962 41.623 38.460 0.336 0.000 1.230 27 Y HN 0.355 nan 8.280 nan 0.000 0.455 28 V N 4.258 124.467 119.914 0.493 0.000 2.384 28 V HA 0.260 4.475 4.120 0.159 0.000 0.287 28 V C -0.203 176.101 176.094 0.350 0.000 1.020 28 V CA -0.725 61.739 62.300 0.273 0.000 0.850 28 V CB 0.832 32.680 31.823 0.041 0.000 0.987 28 V HN 0.981 nan 8.190 nan 0.000 0.436 29 D N 3.449 124.025 120.400 0.293 0.000 3.608 29 D HA -0.237 4.498 4.640 0.159 0.000 0.152 29 D C 0.464 176.961 176.300 0.330 0.000 0.971 29 D CA 1.681 55.847 54.000 0.277 0.000 1.072 29 D CB -0.307 40.682 40.800 0.316 0.000 0.507 29 D HN 0.704 nan 8.370 nan 0.000 0.520 30 D N 0.567 121.190 120.400 0.371 0.000 2.395 30 D HA 0.137 4.872 4.640 0.159 0.000 0.226 30 D C -0.260 176.486 176.300 0.743 0.000 1.146 30 D CA 0.451 54.729 54.000 0.463 0.000 0.830 30 D CB 0.057 41.014 40.800 0.263 0.000 0.958 30 D HN 0.047 nan 8.370 nan 0.000 0.501 31 T N 1.442 116.417 114.554 0.702 0.000 2.756 31 T HA 0.263 4.708 4.350 0.159 0.000 0.290 31 T C 0.075 174.986 174.700 0.353 0.000 0.985 31 T CA -0.647 61.772 62.100 0.533 0.000 0.955 31 T CB 1.530 70.688 68.868 0.483 0.000 0.930 31 T HN -0.022 nan 8.240 nan 0.000 0.451 32 L N 5.288 126.506 121.223 -0.008 0.000 2.455 32 L HA 0.323 4.759 4.340 0.159 0.000 0.272 32 L C 0.375 177.190 176.870 -0.091 0.000 1.174 32 L CA 0.451 55.005 54.840 -0.476 0.000 0.869 32 L CB -0.159 41.633 42.059 -0.444 0.000 1.130 32 L HN 0.743 nan 8.230 nan 0.000 0.474 33 F N 5.001 124.777 119.950 -0.290 0.000 2.819 33 F HA 0.506 5.131 4.527 0.163 0.000 0.325 33 F C -0.314 175.364 175.800 -0.203 0.000 1.041 33 F CA 0.031 57.836 58.000 -0.325 0.000 1.184 33 F CB -0.200 38.522 39.000 -0.463 0.000 1.019 33 F HN 0.213 nan 8.300 nan 0.000 0.590 34 V N 0.657 120.186 119.914 -0.641 0.000 3.049 34 V HA 0.911 5.126 4.120 0.159 0.000 0.309 34 V C -1.090 174.865 176.094 -0.231 0.000 1.148 34 V CA -1.087 61.000 62.300 -0.355 0.000 0.990 34 V CB 1.899 33.508 31.823 -0.356 0.000 1.039 34 V HN 0.597 nan 8.190 nan 0.000 0.430 35 R N 1.989 122.441 120.500 -0.080 0.000 2.739 35 R HA 0.887 5.322 4.340 0.159 0.000 0.271 35 R C -1.887 174.466 176.300 0.088 0.000 1.010 35 R CA -0.633 55.444 56.100 -0.037 0.000 0.897 35 R CB 1.739 31.991 30.300 -0.080 0.000 1.236 35 R HN 1.087 nan 8.270 nan 0.000 0.466 36 F N 1.226 121.124 119.950 -0.087 0.000 2.588 36 F HA 0.477 5.096 4.527 0.153 0.000 0.314 36 F C -1.821 173.929 175.800 -0.084 0.000 1.134 36 F CA -0.662 57.313 58.000 -0.041 0.000 0.961 36 F CB 2.375 41.396 39.000 0.035 0.000 1.239 36 F HN 0.740 nan 8.300 nan 0.000 0.448 37 D N 2.784 122.885 120.400 -0.499 0.000 2.593 37 D HA 0.216 4.952 4.640 0.159 0.000 0.251 37 D C 0.584 176.606 176.300 -0.464 0.000 1.140 37 D CA -0.004 53.801 54.000 -0.324 0.000 0.855 37 D CB 2.194 42.866 40.800 -0.213 0.000 1.267 37 D HN 0.531 nan 8.370 nan 0.000 0.532 38 S N 2.512 118.155 115.700 -0.094 0.000 2.442 38 S HA -0.152 4.414 4.470 0.159 0.000 0.236 38 S C 0.964 175.543 174.600 -0.034 0.000 1.007 38 S CA 0.781 59.008 58.200 0.045 0.000 0.965 38 S CB 0.082 63.482 63.200 0.333 0.000 0.773 38 S HN 0.394 nan 8.310 nan 0.000 0.504 39 D N 2.116 122.484 120.400 -0.053 0.000 2.355 39 D HA 0.392 5.127 4.640 0.159 0.000 0.218 39 D C 0.907 177.158 176.300 -0.082 0.000 1.004 39 D CA 0.560 54.533 54.000 -0.044 0.000 0.880 39 D CB -0.141 40.643 40.800 -0.026 0.000 0.911 39 D HN 0.609 nan 8.370 nan 0.000 0.528 40 A N 0.609 123.341 122.820 -0.145 0.000 2.448 40 A HA 0.498 4.913 4.320 0.159 0.000 0.239 40 A C 0.497 178.017 177.584 -0.107 0.000 1.080 40 A CA -0.060 51.892 52.037 -0.142 0.000 0.779 40 A CB 0.245 19.124 19.000 -0.203 0.000 1.026 40 A HN 0.165 nan 8.150 nan 0.000 0.499 41 A N 1.787 124.559 122.820 -0.081 0.000 2.454 41 A HA 0.494 4.909 4.320 0.159 0.000 0.260 41 A C 1.021 178.571 177.584 -0.057 0.000 1.106 41 A CA 0.499 52.502 52.037 -0.056 0.000 0.780 41 A CB -0.974 17.999 19.000 -0.046 0.000 1.044 41 A HN 2.551 nan 8.150 nan 0.000 0.498 42 S N 1.743 117.422 115.700 -0.035 0.000 3.356 42 S HA -0.103 4.462 4.470 0.159 0.000 0.376 42 S C -1.802 172.778 174.600 -0.034 0.000 0.924 42 S CA 0.162 58.351 58.200 -0.018 0.000 1.316 42 S CB -1.962 61.232 63.200 -0.010 0.000 0.922 42 S HN 0.784 nan 8.310 nan 0.000 0.553 43 P HA 0.332 nan 4.420 nan 0.000 0.268 43 P C 0.048 177.361 177.300 0.021 0.000 1.204 43 P CA 0.173 63.159 63.100 -0.190 0.000 0.768 43 P CB 0.487 31.926 31.700 -0.436 0.000 0.842 44 R N 1.402 121.904 120.500 0.003 0.000 2.771 44 R HA 0.330 4.765 4.340 0.159 0.000 0.274 44 R C -0.128 176.355 176.300 0.304 0.000 0.987 44 R CA -1.004 55.221 56.100 0.209 0.000 0.908 44 R CB 1.708 32.057 30.300 0.083 0.000 1.213 44 R HN 0.542 nan 8.270 nan 0.000 0.468 45 E N 1.892 122.368 120.200 0.460 0.000 2.384 45 E HA 0.028 4.473 4.350 0.159 0.000 0.266 45 E C -0.826 175.893 176.600 0.199 0.000 1.012 45 E CA 0.288 56.928 56.400 0.399 0.000 0.901 45 E CB 0.726 30.665 29.700 0.398 0.000 0.967 45 E HN 0.325 nan 8.360 nan 0.000 0.435 46 E N 4.986 125.217 120.200 0.052 0.000 2.256 46 E HA 0.358 4.804 4.350 0.159 0.000 0.267 46 E C -2.357 174.143 176.600 -0.168 0.000 0.892 46 E CA -2.320 53.960 56.400 -0.201 0.000 0.775 46 E CB 1.861 31.458 29.700 -0.173 0.000 1.207 46 E HN 0.446 nan 8.360 nan 0.000 0.420 47 P HA 0.145 nan 4.420 nan 0.000 0.275 47 P C -0.197 177.010 177.300 -0.156 0.000 1.228 47 P CA -0.317 62.706 63.100 -0.129 0.000 0.786 47 P CB 1.037 32.623 31.700 -0.189 0.000 0.927 48 R N 0.293 120.700 120.500 -0.156 0.000 2.549 48 R HA 0.486 4.921 4.340 0.159 0.000 0.361 48 R C -0.062 176.114 176.300 -0.206 0.000 0.969 48 R CA -0.219 55.780 56.100 -0.169 0.000 1.158 48 R CB 0.772 30.975 30.300 -0.162 0.000 1.456 48 R HN 0.580 nan 8.270 nan 0.000 0.540 49 A N 1.175 123.798 122.820 -0.328 0.000 2.475 49 A HA 0.603 5.018 4.320 0.159 0.000 0.301 49 A C -2.129 175.141 177.584 -0.522 0.000 1.059 49 A CA -1.216 50.526 52.037 -0.493 0.000 0.710 49 A CB 1.895 20.364 19.000 -0.886 0.000 1.288 49 A HN -0.189 nan 8.150 nan 0.000 0.408 50 P HA -0.138 nan 4.420 nan 0.000 0.218 50 P C 1.278 178.534 177.300 -0.074 0.000 1.149 50 P CA 1.458 64.476 63.100 -0.137 0.000 0.817 50 P CB -0.157 31.539 31.700 -0.008 0.000 0.785 51 W N -0.825 120.491 121.300 0.025 0.000 2.699 51 W HA 0.098 4.852 4.660 0.156 0.000 0.249 51 W C 1.230 177.768 176.519 0.032 0.000 1.280 51 W CA -0.229 57.128 57.345 0.020 0.000 1.345 51 W CB -1.248 28.209 29.460 -0.005 0.000 1.128 51 W HN -0.134 nan 8.180 nan 0.000 0.642 52 I N 1.590 122.028 120.570 -0.219 0.000 3.603 52 I HA -0.026 4.239 4.170 0.159 0.000 0.297 52 I C 2.166 178.379 176.117 0.160 0.000 1.269 52 I CA 0.798 62.065 61.300 -0.054 0.000 1.361 52 I CB -0.268 37.620 38.000 -0.187 0.000 1.063 52 I HN -0.132 nan 8.210 nan 0.000 0.448 53 E N 0.300 120.567 120.200 0.112 0.000 2.204 53 E HA -0.286 4.159 4.350 0.159 0.000 0.195 53 E C 1.815 178.544 176.600 0.216 0.000 0.990 53 E CA 1.260 57.762 56.400 0.169 0.000 0.821 53 E CB -0.148 29.570 29.700 0.030 0.000 0.750 53 E HN 0.703 nan 8.360 nan 0.000 0.477 54 Q N 1.024 120.921 119.800 0.162 0.000 2.369 54 Q HA -0.037 4.398 4.340 0.159 0.000 0.206 54 Q C 0.154 176.237 176.000 0.139 0.000 0.963 54 Q CA 0.482 56.370 55.803 0.141 0.000 0.894 54 Q CB 0.023 28.830 28.738 0.115 0.000 0.965 54 Q HN 0.033 nan 8.270 nan 0.000 0.475 55 E N 1.928 122.183 120.200 0.092 0.000 2.414 55 E HA 0.125 4.570 4.350 0.159 0.000 0.263 55 E C 0.290 176.997 176.600 0.178 0.000 1.000 55 E CA 0.636 56.995 56.400 -0.068 0.000 0.914 55 E CB 0.614 29.825 29.700 -0.815 0.000 0.948 55 E HN 0.378 nan 8.360 nan 0.000 0.444 56 G N 2.914 111.813 108.800 0.166 0.000 2.616 56 G HA2 0.159 4.214 3.960 0.159 0.000 0.268 56 G HA3 0.159 4.214 3.960 0.159 0.000 0.268 56 G C -1.560 173.549 174.900 0.348 0.000 1.213 56 G CA -0.993 44.252 45.100 0.242 0.000 0.926 56 G HN 0.280 nan 8.290 nan 0.000 0.523 57 P HA -0.157 nan 4.420 nan 0.000 0.216 57 P C 1.853 179.315 177.300 0.271 0.000 1.150 57 P CA 1.625 64.920 63.100 0.324 0.000 0.843 57 P CB 0.154 31.973 31.700 0.198 0.000 0.787 58 E N -0.543 119.775 120.200 0.196 0.000 2.153 58 E HA -0.241 4.204 4.350 0.159 0.000 0.194 58 E C 2.087 178.757 176.600 0.115 0.000 0.988 58 E CA 1.363 57.848 56.400 0.141 0.000 0.811 58 E CB -1.594 28.180 29.700 0.123 0.000 0.746 58 E HN 0.344 nan 8.360 nan 0.000 0.466 59 Y N 0.433 120.716 120.300 -0.029 0.000 2.145 59 Y HA -0.195 4.451 4.550 0.161 0.000 0.286 59 Y C 1.991 177.727 175.900 -0.274 0.000 1.145 59 Y CA 2.204 60.174 58.100 -0.218 0.000 1.148 59 Y CB -0.503 37.738 38.460 -0.365 0.000 0.981 59 Y HN -0.025 nan 8.280 nan 0.000 0.507 60 W N 0.699 122.157 121.300 0.263 0.000 2.402 60 W HA -0.131 4.621 4.660 0.154 0.000 0.286 60 W C 2.093 178.634 176.519 0.036 0.000 1.221 60 W CA 0.888 58.321 57.345 0.145 0.000 1.257 60 W CB -0.322 29.239 29.460 0.168 0.000 1.120 60 W HN 0.062 nan 8.180 nan 0.000 0.551 61 D N -0.147 120.384 120.400 0.218 0.000 2.097 61 D HA -0.165 4.570 4.640 0.159 0.000 0.195 61 D C 2.041 178.352 176.300 0.019 0.000 0.989 61 D CA 1.277 55.347 54.000 0.116 0.000 0.827 61 D CB -0.500 40.359 40.800 0.097 0.000 0.966 61 D HN 0.121 nan 8.370 nan 0.000 0.456 62 R N 0.705 121.172 120.500 -0.055 0.000 2.066 62 R HA -0.111 4.325 4.340 0.159 0.000 0.232 62 R C 1.933 178.119 176.300 -0.190 0.000 1.131 62 R CA 1.044 57.066 56.100 -0.130 0.000 0.955 62 R CB 0.134 30.323 30.300 -0.186 0.000 0.851 62 R HN 0.042 nan 8.270 nan 0.000 0.432 63 E N -0.181 119.858 120.200 -0.269 0.000 2.085 63 E HA -0.162 4.284 4.350 0.159 0.000 0.194 63 E C 1.923 178.444 176.600 -0.132 0.000 0.994 63 E CA 1.854 58.094 56.400 -0.266 0.000 0.801 63 E CB -0.279 29.238 29.700 -0.303 0.000 0.743 63 E HN 0.385 nan 8.360 nan 0.000 0.453 64 T N 1.555 116.098 114.554 -0.017 0.000 2.821 64 T HA -0.135 4.310 4.350 0.159 0.000 0.267 64 T C 1.941 176.594 174.700 -0.078 0.000 1.046 64 T CA 1.056 63.167 62.100 0.018 0.000 1.139 64 T CB -0.101 68.860 68.868 0.155 0.000 0.871 64 T HN 0.216 nan 8.240 nan 0.000 0.454 65 Q N 0.254 120.012 119.800 -0.069 0.000 2.061 65 Q HA -0.058 4.377 4.340 0.159 0.000 0.204 65 Q C 2.339 178.251 176.000 -0.146 0.000 0.984 65 Q CA 1.342 57.093 55.803 -0.087 0.000 0.846 65 Q CB -0.370 28.325 28.738 -0.072 0.000 0.902 65 Q HN 0.526 nan 8.270 nan 0.000 0.421 66 I N -0.166 120.300 120.570 -0.173 0.000 2.226 66 I HA -0.317 3.948 4.170 0.159 0.000 0.245 66 I C 2.383 178.361 176.117 -0.231 0.000 1.100 66 I CA 0.642 61.827 61.300 -0.192 0.000 1.374 66 I CB -0.287 37.593 38.000 -0.201 0.000 1.057 66 I HN 0.324 nan 8.210 nan 0.000 0.413 67 C N 0.866 119.974 119.300 -0.320 0.000 2.453 67 C HA -0.137 4.418 4.460 0.159 0.000 0.277 67 C C 2.779 177.416 174.990 -0.589 0.000 1.262 67 C CA 0.848 59.569 59.018 -0.495 0.000 1.718 67 C CB -0.858 26.252 27.740 -1.050 0.000 2.031 67 C HN 0.418 nan 8.230 nan 0.000 0.480 68 K N 1.008 121.124 120.400 -0.473 0.000 2.097 68 K HA -0.097 4.318 4.320 0.159 0.000 0.206 68 K C 2.235 178.698 176.600 -0.229 0.000 1.049 68 K CA 1.510 57.655 56.287 -0.237 0.000 0.933 68 K CB -0.308 32.151 32.500 -0.067 0.000 0.717 68 K HN 0.481 nan 8.250 nan 0.000 0.442 69 A N 1.779 124.469 122.820 -0.217 0.000 1.902 69 A HA -0.222 4.193 4.320 0.159 0.000 0.217 69 A C 2.060 179.494 177.584 -0.250 0.000 1.181 69 A CA 1.817 53.740 52.037 -0.189 0.000 0.623 69 A CB -0.331 18.575 19.000 -0.157 0.000 0.818 69 A HN 0.104 nan 8.150 nan 0.000 0.443 70 K N 0.275 120.479 120.400 -0.327 0.000 2.097 70 K HA 0.057 4.472 4.320 0.159 0.000 0.205 70 K C 1.953 178.131 176.600 -0.705 0.000 1.050 70 K CA 1.568 57.616 56.287 -0.399 0.000 0.938 70 K CB -0.625 31.725 32.500 -0.251 0.000 0.718 70 K HN 0.314 nan 8.250 nan 0.000 0.442 71 A N 0.601 122.814 122.820 -1.013 0.000 1.908 71 A HA -0.241 4.174 4.320 0.159 0.000 0.218 71 A C 2.106 179.481 177.584 -0.350 0.000 1.181 71 A CA 1.876 53.386 52.037 -0.879 0.000 0.627 71 A CB -0.584 18.125 19.000 -0.485 0.000 0.818 71 A HN 0.538 nan 8.150 nan 0.000 0.445 72 Q N -0.763 118.887 119.800 -0.249 0.000 2.046 72 Q HA -0.132 4.303 4.340 0.159 0.000 0.200 72 Q C 2.371 178.300 176.000 -0.119 0.000 0.975 72 Q CA 2.110 57.831 55.803 -0.136 0.000 0.836 72 Q CB -0.464 28.210 28.738 -0.107 0.000 0.896 72 Q HN 0.895 nan 8.270 nan 0.000 0.428 73 T N -1.192 113.278 114.554 -0.139 0.000 2.867 73 T HA -0.144 4.302 4.350 0.159 0.000 0.268 73 T C 1.204 175.867 174.700 -0.061 0.000 1.057 73 T CA 1.407 63.454 62.100 -0.087 0.000 1.136 73 T CB -0.210 68.613 68.868 -0.074 0.000 0.874 73 T HN 0.048 nan 8.240 nan 0.000 0.466 74 D N 1.209 121.556 120.400 -0.089 0.000 2.144 74 D HA 0.013 4.748 4.640 0.159 0.000 0.200 74 D C 2.511 178.808 176.300 -0.006 0.000 0.978 74 D CA 0.747 54.736 54.000 -0.018 0.000 0.833 74 D CB -0.187 40.612 40.800 -0.002 0.000 0.961 74 D HN 0.434 nan 8.370 nan 0.000 0.470 75 R N 0.241 120.722 120.500 -0.031 0.000 2.073 75 R HA -0.149 4.286 4.340 0.159 0.000 0.234 75 R C 2.143 178.427 176.300 -0.026 0.000 1.134 75 R CA 1.259 57.353 56.100 -0.011 0.000 0.952 75 R CB -0.219 30.072 30.300 -0.015 0.000 0.850 75 R HN 0.148 nan 8.270 nan 0.000 0.433 76 E N 1.163 121.338 120.200 -0.043 0.000 2.051 76 E HA -0.186 4.259 4.350 0.159 0.000 0.192 76 E C 1.389 177.938 176.600 -0.086 0.000 0.991 76 E CA 1.718 58.084 56.400 -0.056 0.000 0.799 76 E CB -0.116 29.553 29.700 -0.051 0.000 0.748 76 E HN 0.163 nan 8.360 nan 0.000 0.449 77 D N -0.061 120.294 120.400 -0.074 0.000 2.144 77 D HA -0.139 4.596 4.640 0.159 0.000 0.199 77 D C 2.033 178.226 176.300 -0.178 0.000 0.984 77 D CA 0.850 54.777 54.000 -0.122 0.000 0.834 77 D CB -0.214 40.560 40.800 -0.043 0.000 0.955 77 D HN 0.260 nan 8.370 nan 0.000 0.465 78 L N 0.366 121.540 121.223 -0.081 0.000 2.083 78 L HA -0.134 4.301 4.340 0.159 0.000 0.209 78 L C 2.587 179.395 176.870 -0.104 0.000 1.083 78 L CA 1.111 55.924 54.840 -0.046 0.000 0.752 78 L CB -0.169 41.928 42.059 0.063 0.000 0.899 78 L HN -0.047 nan 8.230 nan 0.000 0.433 79 R N -0.878 119.563 120.500 -0.099 0.000 2.081 79 R HA -0.119 4.316 4.340 0.159 0.000 0.235 79 R C 2.275 178.459 176.300 -0.193 0.000 1.131 79 R CA 1.827 57.863 56.100 -0.107 0.000 0.960 79 R CB -0.685 29.570 30.300 -0.076 0.000 0.856 79 R HN 0.317 nan 8.270 nan 0.000 0.436 80 T N 1.759 116.143 114.554 -0.283 0.000 2.746 80 T HA -0.098 4.347 4.350 0.159 0.000 0.267 80 T C 1.885 176.156 174.700 -0.714 0.000 1.039 80 T CA 1.125 62.928 62.100 -0.495 0.000 1.142 80 T CB -0.154 68.370 68.868 -0.573 0.000 0.866 80 T HN 0.121 nan 8.240 nan 0.000 0.444 81 L N 0.402 121.247 121.223 -0.630 0.000 2.141 81 L HA -0.004 4.431 4.340 0.159 0.000 0.209 81 L C 2.415 179.113 176.870 -0.287 0.000 1.094 81 L CA 0.813 55.273 54.840 -0.633 0.000 0.763 81 L CB -0.615 40.828 42.059 -1.027 0.000 0.908 81 L HN 0.247 nan 8.230 nan 0.000 0.437 82 L N -0.623 120.473 121.223 -0.213 0.000 2.042 82 L HA -0.234 4.202 4.340 0.159 0.000 0.210 82 L C 2.881 179.731 176.870 -0.033 0.000 1.076 82 L CA 1.378 56.163 54.840 -0.091 0.000 0.749 82 L CB -0.512 41.501 42.059 -0.077 0.000 0.893 82 L HN 0.245 nan 8.230 nan 0.000 0.432 83 R N -1.112 119.339 120.500 -0.081 0.000 2.081 83 R HA -0.169 4.266 4.340 0.159 0.000 0.235 83 R C 2.289 178.635 176.300 0.077 0.000 1.131 83 R CA 1.303 57.399 56.100 -0.007 0.000 0.960 83 R CB -0.420 29.870 30.300 -0.016 0.000 0.856 83 R HN 0.270 nan 8.270 nan 0.000 0.436 84 Y N -0.788 119.402 120.300 -0.184 0.000 2.352 84 Y HA -0.146 4.501 4.550 0.162 0.000 0.292 84 Y C 1.176 176.812 175.900 -0.440 0.000 1.136 84 Y CA 0.539 58.433 58.100 -0.343 0.000 1.227 84 Y CB -0.285 37.880 38.460 -0.492 0.000 0.991 84 Y HN 0.089 nan 8.280 nan 0.000 0.545 85 Y N -0.280 120.090 120.300 0.116 0.000 2.584 85 Y HA 0.206 4.847 4.550 0.151 0.000 0.254 85 Y C 0.329 176.270 175.900 0.069 0.000 1.177 85 Y CA -0.923 57.236 58.100 0.099 0.000 1.216 85 Y CB -0.415 38.130 38.460 0.141 0.000 1.172 85 Y HN 0.023 nan 8.280 nan 0.000 0.529 86 N N 1.453 120.237 118.700 0.141 0.000 2.725 86 N HA -0.235 4.600 4.740 0.159 0.000 0.251 86 N C -0.654 174.917 175.510 0.101 0.000 1.031 86 N CA 0.826 53.933 53.050 0.094 0.000 0.720 86 N CB -1.186 37.349 38.487 0.079 0.000 0.930 86 N HN 0.564 nan 8.380 nan 0.000 0.543 87 Q N -0.034 119.826 119.800 0.101 0.000 2.235 87 Q HA 0.464 4.899 4.340 0.159 0.000 0.256 87 Q C 0.603 176.647 176.000 0.072 0.000 0.951 87 Q CA -0.641 55.219 55.803 0.095 0.000 0.890 87 Q CB 1.370 30.150 28.738 0.069 0.000 1.279 87 Q HN 0.387 nan 8.270 nan 0.000 0.444 88 S N 0.620 116.375 115.700 0.092 0.000 2.608 88 S HA 0.061 4.626 4.470 0.159 0.000 0.261 88 S C 0.452 175.107 174.600 0.091 0.000 1.314 88 S CA -0.381 57.865 58.200 0.078 0.000 0.992 88 S CB 0.753 63.996 63.200 0.072 0.000 0.935 88 S HN 0.692 nan 8.310 nan 0.000 0.564 89 E N 0.352 120.593 120.200 0.069 0.000 2.502 89 E HA 0.136 4.581 4.350 0.159 0.000 0.194 89 E C 1.669 178.319 176.600 0.083 0.000 1.062 89 E CA 0.361 56.804 56.400 0.072 0.000 0.867 89 E CB -0.169 29.558 29.700 0.045 0.000 0.888 89 E HN 0.750 nan 8.360 nan 0.000 0.510 90 A N 0.905 123.776 122.820 0.085 0.000 2.021 90 A HA 0.158 4.573 4.320 0.159 0.000 0.216 90 A C 1.353 178.971 177.584 0.058 0.000 1.163 90 A CA 0.680 52.754 52.037 0.062 0.000 0.676 90 A CB 0.106 19.134 19.000 0.046 0.000 0.818 90 A HN 0.221 nan 8.150 nan 0.000 0.453 91 G N -0.724 108.130 108.800 0.091 0.000 2.437 91 G HA2 0.428 4.483 3.960 0.159 0.000 0.319 91 G HA3 0.428 4.483 3.960 0.159 0.000 0.319 91 G C -0.183 174.683 174.900 -0.057 0.000 1.158 91 G CA 0.140 45.230 45.100 -0.017 0.000 0.899 91 G HN 0.188 nan 8.290 nan 0.000 0.502 92 S N 0.139 115.732 115.700 -0.179 0.000 2.528 92 S HA 0.380 4.945 4.470 0.159 0.000 0.277 92 S C -0.278 174.046 174.600 -0.461 0.000 1.297 92 S CA -0.538 57.562 58.200 -0.166 0.000 1.052 92 S CB -0.032 63.100 63.200 -0.112 0.000 0.917 92 S HN 0.551 nan 8.310 nan 0.000 0.492 93 H N 1.963 121.027 119.070 -0.011 0.000 2.894 93 H HA 0.459 5.105 4.556 0.151 0.000 0.368 93 H C -0.680 174.632 175.328 -0.027 0.000 1.181 93 H CA -0.646 55.360 56.048 -0.069 0.000 1.146 93 H CB 1.931 31.692 29.762 -0.001 0.000 1.839 93 H HN 0.502 nan 8.280 nan 0.000 0.557 94 T N 2.339 116.904 114.554 0.019 0.000 2.848 94 T HA 0.314 4.759 4.350 0.159 0.000 0.285 94 T C -0.705 174.077 174.700 0.138 0.000 0.995 94 T CA -0.623 61.509 62.100 0.053 0.000 0.970 94 T CB 1.371 70.232 68.868 -0.011 0.000 0.976 94 T HN 0.168 nan 8.240 nan 0.000 0.441 95 L N 3.674 125.020 121.223 0.205 0.000 2.349 95 L HA 0.571 5.006 4.340 0.159 0.000 0.278 95 L C -0.805 176.186 176.870 0.202 0.000 0.996 95 L CA -0.165 54.823 54.840 0.247 0.000 0.825 95 L CB 1.585 43.790 42.059 0.243 0.000 1.243 95 L HN 0.630 nan 8.230 nan 0.000 0.412 96 Q N 4.168 124.082 119.800 0.189 0.000 2.377 96 Q HA 0.525 4.960 4.340 0.159 0.000 0.271 96 Q C -1.161 174.892 176.000 0.089 0.000 1.077 96 Q CA -0.664 55.239 55.803 0.166 0.000 0.820 96 Q CB 2.640 31.474 28.738 0.160 0.000 1.347 96 Q HN 0.686 nan 8.270 nan 0.000 0.444 97 N N 2.285 121.031 118.700 0.076 0.000 2.287 97 N HA 0.544 5.379 4.740 0.159 0.000 0.289 97 N C -1.700 173.920 175.510 0.183 0.000 1.066 97 N CA -0.486 52.497 53.050 -0.112 0.000 0.841 97 N CB 1.529 39.728 38.487 -0.480 0.000 1.599 97 N HN 0.539 nan 8.380 nan 0.000 0.476 98 M N 2.105 121.777 119.600 0.119 0.000 2.464 98 M HA 0.586 5.162 4.480 0.159 0.000 0.308 98 M C -1.619 174.753 176.300 0.120 0.000 1.127 98 M CA -0.494 54.866 55.300 0.100 0.000 0.913 98 M CB 1.389 34.053 32.600 0.106 0.000 1.689 98 M HN 0.418 nan 8.290 nan 0.000 0.445 99 Y N -0.388 119.943 120.300 0.051 0.000 2.625 99 Y HA 1.028 5.654 4.550 0.126 0.000 0.338 99 Y C -0.364 175.672 175.900 0.227 0.000 1.123 99 Y CA -0.532 57.671 58.100 0.171 0.000 1.046 99 Y CB 1.064 39.647 38.460 0.205 0.000 1.299 99 Y HN 1.344 nan 8.280 nan 0.000 0.464 100 G N -0.545 108.571 108.800 0.526 0.000 2.351 100 G HA2 0.454 4.509 3.960 0.159 0.000 0.279 100 G HA3 0.454 4.509 3.960 0.159 0.000 0.279 100 G C -1.631 173.544 174.900 0.458 0.000 1.297 100 G CA -0.411 44.940 45.100 0.418 0.000 0.886 100 G HN 1.739 nan 8.290 nan 0.000 0.493 101 c N -1.021 117.784 118.600 0.342 0.000 3.086 101 c HA 0.867 5.532 4.570 0.159 0.000 0.311 101 c C -1.496 172.750 174.090 0.261 0.000 1.260 101 c CA -1.221 55.286 56.329 0.297 0.000 1.426 101 c CB 1.637 44.255 42.510 0.180 0.000 1.826 101 c HN 0.740 nan 8.230 nan 0.000 0.474 102 D N 1.362 121.911 120.400 0.248 0.000 2.256 102 D HA 0.654 5.389 4.640 0.159 0.000 0.246 102 D C -0.147 176.223 176.300 0.117 0.000 1.042 102 D CA -0.050 54.063 54.000 0.190 0.000 0.841 102 D CB 2.106 43.032 40.800 0.211 0.000 1.223 102 D HN 0.983 nan 8.370 nan 0.000 0.470 103 V N -1.104 118.873 119.914 0.105 0.000 2.823 103 V HA 0.958 5.173 4.120 0.159 0.000 0.312 103 V C 0.500 176.633 176.094 0.065 0.000 1.072 103 V CA -0.803 61.542 62.300 0.076 0.000 0.937 103 V CB 1.610 33.476 31.823 0.072 0.000 1.013 103 V HN 0.479 nan 8.190 nan 0.000 0.430 104 G N 1.893 110.717 108.800 0.040 0.000 2.563 104 G HA2 0.549 4.604 3.960 0.159 0.000 0.283 104 G HA3 0.549 4.604 3.960 0.159 0.000 0.283 104 G C -1.364 173.558 174.900 0.036 0.000 1.309 104 G CA -0.878 44.235 45.100 0.021 0.000 1.022 104 G HN 0.654 nan 8.290 nan 0.000 0.501 105 P HA -0.116 nan 4.420 nan 0.000 0.216 105 P C 0.951 178.273 177.300 0.036 0.000 1.150 105 P CA 1.594 64.714 63.100 0.033 0.000 0.843 105 P CB 0.037 31.742 31.700 0.008 0.000 0.787 106 D N -1.560 118.851 120.400 0.018 0.000 2.336 106 D HA 0.076 4.811 4.640 0.159 0.000 0.229 106 D C 1.394 177.697 176.300 0.004 0.000 1.061 106 D CA 0.517 54.521 54.000 0.007 0.000 0.875 106 D CB -1.027 39.772 40.800 -0.001 0.000 0.904 106 D HN 0.288 nan 8.370 nan 0.000 0.525 107 G N 0.389 109.200 108.800 0.017 0.000 2.159 107 G HA2 -0.325 3.730 3.960 0.159 0.000 0.256 107 G HA3 -0.325 3.730 3.960 0.159 0.000 0.256 107 G C 0.261 175.162 174.900 0.001 0.000 0.977 107 G CA -0.071 45.034 45.100 0.008 0.000 0.652 107 G HN 0.456 nan 8.290 nan 0.000 0.531 108 R N -0.513 119.989 120.500 0.003 0.000 2.490 108 R HA 0.495 4.930 4.340 0.159 0.000 0.278 108 R C 0.541 176.845 176.300 0.006 0.000 1.069 108 R CA -0.877 55.222 56.100 -0.002 0.000 1.080 108 R CB 0.916 31.213 30.300 -0.006 0.000 1.030 108 R HN 0.241 nan 8.270 nan 0.000 0.491 109 L N 3.163 124.386 121.223 0.000 0.000 2.559 109 L HA -0.079 4.356 4.340 0.159 0.000 0.274 109 L C 0.515 177.387 176.870 0.003 0.000 1.205 109 L CA 0.915 55.758 54.840 0.006 0.000 0.907 109 L CB 0.268 42.323 42.059 -0.006 0.000 1.153 109 L HN 0.671 nan 8.230 nan 0.000 0.490 110 L N 4.056 125.288 121.223 0.015 0.000 2.286 110 L HA 0.303 4.738 4.340 0.159 0.000 0.203 110 L C 0.793 177.651 176.870 -0.020 0.000 1.068 110 L CA 0.118 54.962 54.840 0.007 0.000 0.811 110 L CB 0.071 42.146 42.059 0.027 0.000 0.989 110 L HN 0.709 nan 8.230 nan 0.000 0.467 111 R N -0.765 119.717 120.500 -0.029 0.000 2.604 111 R HA 0.482 4.917 4.340 0.159 0.000 0.261 111 R C -1.170 175.015 176.300 -0.193 0.000 1.080 111 R CA -0.336 55.668 56.100 -0.160 0.000 0.917 111 R CB 1.573 31.739 30.300 -0.224 0.000 1.252 111 R HN -0.000 nan 8.270 nan 0.000 0.456 112 G N 1.962 110.602 108.800 -0.266 0.000 2.454 112 G HA2 0.634 4.689 3.960 0.159 0.000 0.329 112 G HA3 0.634 4.689 3.960 0.159 0.000 0.329 112 G C -1.717 172.974 174.900 -0.349 0.000 1.177 112 G CA -0.384 44.635 45.100 -0.136 0.000 0.951 112 G HN 0.394 nan 8.290 nan 0.000 0.485 113 Y N -0.272 120.144 120.300 0.194 0.000 2.492 113 Y HA 0.556 5.199 4.550 0.156 0.000 0.346 113 Y C -0.308 175.800 175.900 0.346 0.000 0.997 113 Y CA -0.956 57.277 58.100 0.221 0.000 1.025 113 Y CB 2.797 41.367 38.460 0.185 0.000 1.263 113 Y HN 0.628 nan 8.280 nan 0.000 0.454 114 H N 3.505 122.813 119.070 0.396 0.000 3.240 114 H HA 0.283 4.951 4.556 0.187 0.000 0.329 114 H C -1.878 173.735 175.328 0.476 0.000 1.024 114 H CA -0.552 55.748 56.048 0.420 0.000 1.487 114 H CB 1.437 31.392 29.762 0.320 0.000 1.909 114 H HN 0.944 nan 8.280 nan 0.000 0.465 115 Q N 3.832 123.839 119.800 0.346 0.000 2.418 115 Q HA 0.413 4.848 4.340 0.159 0.000 0.282 115 Q C -1.573 174.674 176.000 0.410 0.000 1.044 115 Q CA -1.141 54.954 55.803 0.486 0.000 0.813 115 Q CB 2.755 31.730 28.738 0.394 0.000 1.428 115 Q HN 0.518 nan 8.270 nan 0.000 0.402 116 H N -0.242 119.059 119.070 0.386 0.000 2.622 116 H HA 0.842 5.575 4.556 0.295 0.000 0.363 116 H C -1.261 174.289 175.328 0.369 0.000 1.151 116 H CA -0.183 56.089 56.048 0.373 0.000 1.184 116 H CB 2.330 32.380 29.762 0.479 0.000 1.643 116 H HN 0.844 nan 8.280 nan 0.000 0.531 117 A N 2.149 125.219 122.820 0.417 0.000 2.414 117 A HA 0.541 4.956 4.320 0.159 0.000 0.306 117 A C -1.999 175.785 177.584 0.332 0.000 1.054 117 A CA -0.626 51.623 52.037 0.352 0.000 0.724 117 A CB 1.108 20.250 19.000 0.237 0.000 1.267 117 A HN 0.574 nan 8.150 nan 0.000 0.418 118 Y N 1.354 121.737 120.300 0.140 0.000 2.376 118 Y HA 0.440 5.066 4.550 0.127 0.000 0.340 118 Y C -0.160 175.757 175.900 0.029 0.000 0.965 118 Y CA -0.945 57.177 58.100 0.036 0.000 1.078 118 Y CB 1.244 39.663 38.460 -0.068 0.000 1.193 118 Y HN 0.888 nan 8.280 nan 0.000 0.452 119 D N 4.386 124.525 120.400 -0.435 0.000 2.737 119 D HA -0.192 4.543 4.640 0.159 0.000 0.233 119 D C 1.165 177.384 176.300 -0.136 0.000 1.155 119 D CA 1.962 55.752 54.000 -0.351 0.000 0.667 119 D CB -1.162 39.335 40.800 -0.506 0.000 1.060 119 D HN 1.261 nan 8.370 nan 0.000 0.427 120 G N -0.866 107.909 108.800 -0.042 0.000 2.159 120 G HA2 -0.352 3.703 3.960 0.159 0.000 0.256 120 G HA3 -0.352 3.703 3.960 0.159 0.000 0.256 120 G C 0.245 175.170 174.900 0.042 0.000 0.977 120 G CA 0.708 45.811 45.100 0.006 0.000 0.652 120 G HN 0.481 nan 8.290 nan 0.000 0.531 121 K N 0.665 121.107 120.400 0.071 0.000 2.259 121 K HA 0.388 4.803 4.320 0.159 0.000 0.252 121 K C -0.727 175.987 176.600 0.191 0.000 0.936 121 K CA -1.100 55.252 56.287 0.108 0.000 0.810 121 K CB 1.292 33.844 32.500 0.087 0.000 1.143 121 K HN 0.046 nan 8.250 nan 0.000 0.427 122 D N 1.554 122.066 120.400 0.186 0.000 2.571 122 D HA -0.136 4.599 4.640 0.159 0.000 0.231 122 D C 0.137 176.621 176.300 0.307 0.000 1.133 122 D CA 0.860 55.001 54.000 0.234 0.000 0.862 122 D CB 0.373 41.282 40.800 0.181 0.000 1.179 122 D HN 0.496 nan 8.370 nan 0.000 0.474 123 Y N 2.533 122.968 120.300 0.224 0.000 2.624 123 Y HA 0.393 5.045 4.550 0.171 0.000 0.260 123 Y C 0.145 176.138 175.900 0.155 0.000 1.090 123 Y CA 0.027 58.256 58.100 0.214 0.000 1.347 123 Y CB 0.636 39.251 38.460 0.259 0.000 1.349 123 Y HN 0.421 nan 8.280 nan 0.000 0.502 124 I N 0.915 121.588 120.570 0.171 0.000 2.692 124 I HA 0.657 4.922 4.170 0.159 0.000 0.293 124 I C -1.845 174.530 176.117 0.430 0.000 1.200 124 I CA -1.001 60.358 61.300 0.098 0.000 1.036 124 I CB 1.967 39.813 38.000 -0.256 0.000 1.258 124 I HN 0.208 nan 8.210 nan 0.000 0.421 125 A N 6.572 129.677 122.820 0.475 0.000 2.393 125 A HA 0.660 5.075 4.320 0.159 0.000 0.306 125 A C -1.486 176.441 177.584 0.572 0.000 1.050 125 A CA -0.555 51.803 52.037 0.535 0.000 0.724 125 A CB 1.621 20.830 19.000 0.349 0.000 1.248 125 A HN 0.657 nan 8.150 nan 0.000 0.424 126 L N 2.331 123.824 121.223 0.450 0.000 2.410 126 L HA 0.227 4.662 4.340 0.159 0.000 0.273 126 L C 0.148 176.992 176.870 -0.043 0.000 1.152 126 L CA 0.086 54.849 54.840 -0.128 0.000 0.855 126 L CB -0.055 41.858 42.059 -0.244 0.000 1.129 126 L HN 0.715 nan 8.230 nan 0.000 0.463 127 N N 3.080 121.692 118.700 -0.147 0.000 2.354 127 N HA -0.026 4.809 4.740 0.159 0.000 0.246 127 N C 0.751 176.197 175.510 -0.108 0.000 1.285 127 N CA -0.060 52.943 53.050 -0.078 0.000 0.925 127 N CB 0.391 38.832 38.487 -0.078 0.000 1.174 127 N HN 0.720 nan 8.380 nan 0.000 0.478 128 E N 0.135 120.286 120.200 -0.082 0.000 2.204 128 E HA -0.213 4.232 4.350 0.159 0.000 0.195 128 E C 0.292 176.826 176.600 -0.111 0.000 0.990 128 E CA 1.129 57.463 56.400 -0.111 0.000 0.821 128 E CB 0.065 29.714 29.700 -0.085 0.000 0.750 128 E HN 0.563 nan 8.360 nan 0.000 0.477 129 D N 0.290 120.629 120.400 -0.102 0.000 2.350 129 D HA -0.195 4.540 4.640 0.159 0.000 0.216 129 D C 1.035 177.264 176.300 -0.119 0.000 0.968 129 D CA 0.531 54.473 54.000 -0.097 0.000 0.894 129 D CB -0.433 40.317 40.800 -0.084 0.000 0.909 129 D HN 0.378 nan 8.370 nan 0.000 0.520 130 L N -0.340 120.786 121.223 -0.161 0.000 3.843 130 L HA -0.265 4.170 4.340 0.159 0.000 0.411 130 L C 0.803 177.544 176.870 -0.214 0.000 1.205 130 L CA 0.634 55.362 54.840 -0.187 0.000 0.945 130 L CB -2.622 39.367 42.059 -0.115 0.000 1.929 130 L HN 0.421 nan 8.230 nan 0.000 0.934 131 S N -3.503 112.049 115.700 -0.247 0.000 2.617 131 S HA 0.250 4.815 4.470 0.159 0.000 0.278 131 S C 0.384 174.834 174.600 -0.251 0.000 1.082 131 S CA 0.334 58.413 58.200 -0.203 0.000 1.228 131 S CB 0.947 64.083 63.200 -0.108 0.000 1.130 131 S HN 0.529 nan 8.310 nan 0.000 0.621 132 S N -0.490 115.010 115.700 -0.334 0.000 2.667 132 S HA 0.835 5.400 4.470 0.159 0.000 0.292 132 S C -1.702 172.644 174.600 -0.423 0.000 1.126 132 S CA -0.911 57.132 58.200 -0.263 0.000 0.881 132 S CB 0.749 63.905 63.200 -0.073 0.000 1.132 132 S HN 0.465 nan 8.310 nan 0.000 0.492 133 W N 0.093 121.424 121.300 0.051 0.000 2.761 133 W HA 0.605 5.354 4.660 0.149 0.000 0.340 133 W C -0.569 175.972 176.519 0.036 0.000 1.072 133 W CA -0.569 56.815 57.345 0.065 0.000 1.215 133 W CB 2.250 31.748 29.460 0.065 0.000 1.420 133 W HN 0.584 nan 8.180 nan 0.000 0.519 134 T N 2.554 117.296 114.554 0.313 0.000 2.809 134 T HA 0.596 5.041 4.350 0.159 0.000 0.296 134 T C -0.286 174.498 174.700 0.140 0.000 1.015 134 T CA -0.435 61.773 62.100 0.180 0.000 0.954 134 T CB 0.538 69.490 68.868 0.141 0.000 0.950 134 T HN 0.474 nan 8.240 nan 0.000 0.450 135 A N 2.251 125.095 122.820 0.039 0.000 2.290 135 A HA 0.742 5.157 4.320 0.159 0.000 0.310 135 A C 1.350 178.896 177.584 -0.063 0.000 1.202 135 A CA -0.563 51.417 52.037 -0.094 0.000 0.837 135 A CB 0.478 19.370 19.000 -0.179 0.000 1.139 135 A HN 0.934 nan 8.150 nan 0.000 0.509 136 A N 2.131 124.906 122.820 -0.074 0.000 2.067 136 A HA 0.328 4.743 4.320 0.159 0.000 0.217 136 A C 0.641 178.232 177.584 0.011 0.000 1.156 136 A CA 1.685 53.726 52.037 0.008 0.000 0.683 136 A CB -0.354 18.688 19.000 0.069 0.000 0.808 136 A HN 0.982 nan 8.150 nan 0.000 0.455 137 D N -5.007 115.372 120.400 -0.036 0.000 2.779 137 D HA 0.201 4.936 4.640 0.159 0.000 0.331 137 D C 0.542 176.789 176.300 -0.088 0.000 1.331 137 D CA 0.293 54.290 54.000 -0.006 0.000 0.866 137 D CB -0.222 40.644 40.800 0.110 0.000 1.409 137 D HN -0.045 nan 8.370 nan 0.000 0.486 138 T N -3.054 111.452 114.554 -0.079 0.000 2.951 138 T HA 0.127 4.572 4.350 0.159 0.000 0.268 138 T C 1.854 176.400 174.700 -0.256 0.000 1.073 138 T CA 1.193 63.203 62.100 -0.149 0.000 1.134 138 T CB -0.535 68.263 68.868 -0.117 0.000 0.884 138 T HN 0.581 nan 8.240 nan 0.000 0.479 139 A N 2.084 124.740 122.820 -0.274 0.000 1.855 139 A HA 0.374 4.789 4.320 0.159 0.000 0.215 139 A C 2.814 180.175 177.584 -0.371 0.000 1.191 139 A CA 1.645 53.429 52.037 -0.421 0.000 0.613 139 A CB -1.418 17.244 19.000 -0.563 0.000 0.829 139 A HN 0.694 nan 8.150 nan 0.000 0.442 140 A N -0.791 121.777 122.820 -0.421 0.000 2.019 140 A HA -0.187 4.229 4.320 0.159 0.000 0.219 140 A C 2.047 179.296 177.584 -0.557 0.000 1.164 140 A CA 1.591 53.133 52.037 -0.826 0.000 0.644 140 A CB -0.530 17.852 19.000 -1.029 0.000 0.805 140 A HN 0.679 nan 8.150 nan 0.000 0.449 141 Q N -0.562 119.005 119.800 -0.388 0.000 2.167 141 Q HA -0.112 4.323 4.340 0.159 0.000 0.202 141 Q C 1.831 177.621 176.000 -0.350 0.000 0.970 141 Q CA 1.047 56.662 55.803 -0.313 0.000 0.855 141 Q CB -0.228 28.379 28.738 -0.218 0.000 0.911 141 Q HN 0.616 nan 8.270 nan 0.000 0.438 142 I N 0.460 120.777 120.570 -0.421 0.000 2.142 142 I HA -0.237 4.028 4.170 0.159 0.000 0.240 142 I C 2.142 178.016 176.117 -0.406 0.000 1.078 142 I CA 1.546 62.582 61.300 -0.440 0.000 1.343 142 I CB -1.553 36.030 38.000 -0.694 0.000 1.046 142 I HN 0.196 nan 8.210 nan 0.000 0.405 143 T N 0.580 114.858 114.554 -0.461 0.000 2.720 143 T HA -0.285 4.161 4.350 0.159 0.000 0.268 143 T C 1.877 176.022 174.700 -0.925 0.000 1.037 143 T CA 1.822 63.500 62.100 -0.703 0.000 1.144 143 T CB -0.315 68.065 68.868 -0.813 0.000 0.864 143 T HN 0.403 nan 8.240 nan 0.000 0.444 144 Q N 0.665 120.021 119.800 -0.740 0.000 2.096 144 Q HA -0.167 4.268 4.340 0.159 0.000 0.204 144 Q C 2.452 178.241 176.000 -0.352 0.000 0.982 144 Q CA 1.429 56.864 55.803 -0.614 0.000 0.850 144 Q CB -0.040 28.475 28.738 -0.372 0.000 0.901 144 Q HN 0.473 nan 8.270 nan 0.000 0.422 145 R N 0.091 120.431 120.500 -0.267 0.000 2.081 145 R HA -0.110 4.325 4.340 0.159 0.000 0.235 145 R C 2.442 178.682 176.300 -0.099 0.000 1.131 145 R CA 1.683 57.696 56.100 -0.146 0.000 0.960 145 R CB -0.117 30.098 30.300 -0.141 0.000 0.856 145 R HN 0.192 nan 8.270 nan 0.000 0.436 146 K N -0.535 119.783 120.400 -0.136 0.000 2.057 146 K HA -0.158 4.257 4.320 0.159 0.000 0.207 146 K C 1.813 178.497 176.600 0.141 0.000 1.049 146 K CA 1.220 57.499 56.287 -0.014 0.000 0.931 146 K CB -0.055 32.438 32.500 -0.012 0.000 0.714 146 K HN 0.246 nan 8.250 nan 0.000 0.440 147 W N 1.659 122.825 121.300 -0.223 0.000 2.518 147 W HA -0.003 4.731 4.660 0.122 0.000 0.273 147 W C 1.733 178.210 176.519 -0.070 0.000 1.247 147 W CA 0.289 57.495 57.345 -0.232 0.000 1.288 147 W CB -0.614 28.503 29.460 -0.572 0.000 1.107 147 W HN 0.205 nan 8.180 nan 0.000 0.586 148 E N 0.119 120.411 120.200 0.155 0.000 2.072 148 E HA -0.112 4.333 4.350 0.159 0.000 0.191 148 E C 2.356 179.026 176.600 0.116 0.000 0.985 148 E CA 1.408 57.916 56.400 0.180 0.000 0.801 148 E CB -0.366 29.415 29.700 0.134 0.000 0.750 148 E HN 0.087 nan 8.360 nan 0.000 0.452 149 A N 1.149 124.014 122.820 0.075 0.000 1.972 149 A HA -0.062 4.353 4.320 0.159 0.000 0.219 149 A C 2.212 179.827 177.584 0.053 0.000 1.169 149 A CA 1.596 53.663 52.037 0.050 0.000 0.635 149 A CB -0.323 18.694 19.000 0.028 0.000 0.810 149 A HN 0.266 nan 8.150 nan 0.000 0.446 150 A N -1.751 121.110 122.820 0.068 0.000 2.275 150 A HA 0.327 4.742 4.320 0.159 0.000 0.212 150 A C 1.026 178.633 177.584 0.037 0.000 1.201 150 A CA 0.200 52.262 52.037 0.041 0.000 0.843 150 A CB -0.235 18.783 19.000 0.029 0.000 0.873 150 A HN 0.423 nan 8.150 nan 0.000 0.492 151 R N -1.180 119.365 120.500 0.076 0.000 3.333 151 R HA -0.163 4.273 4.340 0.159 0.000 0.256 151 R C 0.719 177.057 176.300 0.064 0.000 1.010 151 R CA 0.511 56.660 56.100 0.081 0.000 0.680 151 R CB -2.395 27.931 30.300 0.044 0.000 1.102 151 R HN 0.354 nan 8.270 nan 0.000 0.440 152 V N -0.224 119.743 119.914 0.087 0.000 2.343 152 V HA -0.316 3.899 4.120 0.159 0.000 0.247 152 V C 2.634 178.781 176.094 0.088 0.000 1.051 152 V CA 2.394 64.698 62.300 0.008 0.000 1.036 152 V CB -0.460 31.261 31.823 -0.170 0.000 0.654 152 V HN 0.695 nan 8.190 nan 0.000 0.451 153 A N -0.131 122.836 122.820 0.244 0.000 1.940 153 A HA -0.256 4.159 4.320 0.159 0.000 0.219 153 A C 2.099 179.652 177.584 -0.051 0.000 1.176 153 A CA 2.025 54.062 52.037 -0.001 0.000 0.631 153 A CB -0.478 18.418 19.000 -0.172 0.000 0.814 153 A HN 0.574 nan 8.150 nan 0.000 0.446 154 E N 0.045 120.241 120.200 -0.006 0.000 2.110 154 E HA -0.197 4.248 4.350 0.159 0.000 0.193 154 E C 2.227 178.817 176.600 -0.016 0.000 0.988 154 E CA 1.596 57.987 56.400 -0.014 0.000 0.804 154 E CB -0.274 29.427 29.700 0.001 0.000 0.745 154 E HN 0.777 nan 8.360 nan 0.000 0.458 155 Q N 0.004 119.789 119.800 -0.025 0.000 2.050 155 Q HA -0.109 4.327 4.340 0.159 0.000 0.202 155 Q C 2.271 178.260 176.000 -0.018 0.000 0.980 155 Q CA 1.096 56.879 55.803 -0.033 0.000 0.840 155 Q CB -0.176 28.515 28.738 -0.079 0.000 0.898 155 Q HN 0.297 nan 8.270 nan 0.000 0.424 156 L N 0.277 121.466 121.223 -0.057 0.000 2.093 156 L HA -0.166 4.269 4.340 0.159 0.000 0.208 156 L C 2.692 179.589 176.870 0.045 0.000 1.085 156 L CA 1.070 55.894 54.840 -0.027 0.000 0.755 156 L CB -0.433 41.546 42.059 -0.134 0.000 0.904 156 L HN 0.206 nan 8.230 nan 0.000 0.435 157 R N 0.571 121.065 120.500 -0.011 0.000 2.083 157 R HA -0.215 4.220 4.340 0.159 0.000 0.237 157 R C 2.316 178.629 176.300 0.022 0.000 1.137 157 R CA 1.683 57.778 56.100 -0.008 0.000 0.951 157 R CB -0.269 30.009 30.300 -0.038 0.000 0.851 157 R HN 0.334 nan 8.270 nan 0.000 0.434 158 A N 0.047 122.886 122.820 0.033 0.000 1.902 158 A HA -0.220 4.196 4.320 0.159 0.000 0.217 158 A C 2.043 179.670 177.584 0.072 0.000 1.181 158 A CA 1.384 53.446 52.037 0.041 0.000 0.623 158 A CB -0.926 18.098 19.000 0.041 0.000 0.818 158 A HN 0.648 nan 8.150 nan 0.000 0.443 159 Y N 0.507 120.810 120.300 0.005 0.000 2.145 159 Y HA -0.166 4.484 4.550 0.167 0.000 0.286 159 Y C 1.936 177.885 175.900 0.082 0.000 1.145 159 Y CA 1.972 60.093 58.100 0.036 0.000 1.148 159 Y CB -0.333 38.126 38.460 -0.003 0.000 0.981 159 Y HN 0.205 nan 8.280 nan 0.000 0.507 160 L N -0.072 121.161 121.223 0.017 0.000 2.093 160 L HA -0.166 4.269 4.340 0.159 0.000 0.208 160 L C 2.379 179.208 176.870 -0.068 0.000 1.085 160 L CA 1.619 56.445 54.840 -0.024 0.000 0.755 160 L CB -0.485 41.650 42.059 0.127 0.000 0.904 160 L HN 0.258 nan 8.230 nan 0.000 0.435 161 E N -0.383 119.792 120.200 -0.042 0.000 2.216 161 E HA -0.075 4.370 4.350 0.159 0.000 0.192 161 E C 1.751 178.321 176.600 -0.050 0.000 0.988 161 E CA 0.754 57.132 56.400 -0.037 0.000 0.834 161 E CB 0.106 29.792 29.700 -0.023 0.000 0.772 161 E HN 0.549 nan 8.360 nan 0.000 0.479 162 G N 0.849 109.607 108.800 -0.070 0.000 2.543 162 G HA2 -0.088 3.968 3.960 0.159 0.000 0.221 162 G HA3 -0.088 3.968 3.960 0.159 0.000 0.221 162 G C 1.107 175.971 174.900 -0.061 0.000 1.902 162 G CA -0.155 44.916 45.100 -0.049 0.000 0.838 162 G HN 0.021 nan 8.290 nan 0.000 0.650 163 E N -0.557 119.605 120.200 -0.064 0.000 2.085 163 E HA -0.170 4.275 4.350 0.159 0.000 0.194 163 E C 2.467 179.066 176.600 -0.001 0.000 0.994 163 E CA 1.042 57.492 56.400 0.083 0.000 0.801 163 E CB -0.257 29.523 29.700 0.133 0.000 0.743 163 E HN 0.329 nan 8.360 nan 0.000 0.453 164 c N 0.339 118.683 118.600 -0.426 0.000 2.413 164 c HA -0.141 4.524 4.570 0.159 0.000 0.277 164 c C 2.719 176.812 174.090 0.004 0.000 1.228 164 c CA 0.860 57.061 56.329 -0.214 0.000 1.731 164 c CB -0.786 41.571 42.510 -0.256 0.000 2.042 164 c HN 0.213 nan 8.230 nan 0.000 0.468 165 V N 0.615 120.508 119.914 -0.035 0.000 2.358 165 V HA -0.181 4.034 4.120 0.159 0.000 0.246 165 V C 2.366 178.432 176.094 -0.047 0.000 1.047 165 V CA 2.394 64.684 62.300 -0.017 0.000 1.035 165 V CB -0.775 31.032 31.823 -0.028 0.000 0.658 165 V HN 0.608 nan 8.190 nan 0.000 0.452 166 E N -1.138 119.026 120.200 -0.059 0.000 2.077 166 E HA -0.240 4.205 4.350 0.159 0.000 0.193 166 E C 2.032 178.464 176.600 -0.280 0.000 0.989 166 E CA 1.777 58.079 56.400 -0.163 0.000 0.800 166 E CB -0.211 29.384 29.700 -0.176 0.000 0.746 166 E HN 0.708 nan 8.360 nan 0.000 0.452 167 W N 0.560 121.730 121.300 -0.217 0.000 2.453 167 W HA -0.036 4.724 4.660 0.166 0.000 0.289 167 W C 2.092 178.189 176.519 -0.704 0.000 1.215 167 W CA 0.051 57.130 57.345 -0.443 0.000 1.297 167 W CB -0.439 28.845 29.460 -0.295 0.000 1.113 167 W HN 0.104 nan 8.180 nan 0.000 0.551 168 L N 1.352 122.498 121.223 -0.129 0.000 2.013 168 L HA -0.210 4.225 4.340 0.159 0.000 0.212 168 L C 2.279 179.041 176.870 -0.181 0.000 1.073 168 L CA 1.964 56.753 54.840 -0.085 0.000 0.753 168 L CB -0.920 41.157 42.059 0.030 0.000 0.890 168 L HN -0.037 nan 8.230 nan 0.000 0.432 169 R N -0.764 119.626 120.500 -0.183 0.000 2.081 169 R HA -0.144 4.292 4.340 0.159 0.000 0.235 169 R C 2.283 178.442 176.300 -0.235 0.000 1.131 169 R CA 1.726 57.711 56.100 -0.191 0.000 0.960 169 R CB -0.385 29.819 30.300 -0.160 0.000 0.856 169 R HN 0.471 nan 8.270 nan 0.000 0.436 170 R N -0.241 120.070 120.500 -0.315 0.000 2.073 170 R HA -0.150 4.285 4.340 0.159 0.000 0.234 170 R C 2.133 178.341 176.300 -0.152 0.000 1.134 170 R CA 1.562 57.488 56.100 -0.290 0.000 0.952 170 R CB -0.480 29.555 30.300 -0.442 0.000 0.850 170 R HN 0.255 nan 8.270 nan 0.000 0.433 171 Y N 1.219 121.436 120.300 -0.139 0.000 2.181 171 Y HA -0.108 4.535 4.550 0.156 0.000 0.288 171 Y C 2.251 177.797 175.900 -0.590 0.000 1.146 171 Y CA 0.498 58.405 58.100 -0.322 0.000 1.164 171 Y CB -0.832 37.399 38.460 -0.381 0.000 0.982 171 Y HN -0.018 nan 8.280 nan 0.000 0.515 172 L N -0.319 120.705 121.223 -0.332 0.000 2.083 172 L HA -0.210 4.225 4.340 0.159 0.000 0.209 172 L C 2.486 179.166 176.870 -0.317 0.000 1.083 172 L CA 1.725 56.316 54.840 -0.415 0.000 0.752 172 L CB -0.416 41.392 42.059 -0.417 0.000 0.899 172 L HN 0.139 nan 8.230 nan 0.000 0.433 173 E N 0.639 120.705 120.200 -0.223 0.000 2.028 173 E HA -0.186 4.259 4.350 0.159 0.000 0.191 173 E C 1.932 178.455 176.600 -0.129 0.000 0.988 173 E CA 1.434 57.742 56.400 -0.153 0.000 0.799 173 E CB -0.080 29.549 29.700 -0.120 0.000 0.755 173 E HN 0.284 nan 8.360 nan 0.000 0.447 174 N N -0.151 118.490 118.700 -0.099 0.000 2.223 174 N HA -0.064 4.771 4.740 0.159 0.000 0.185 174 N C 1.231 176.717 175.510 -0.040 0.000 1.016 174 N CA 1.397 54.444 53.050 -0.004 0.000 0.863 174 N CB -0.398 38.168 38.487 0.131 0.000 0.983 174 N HN 0.287 nan 8.380 nan 0.000 0.429 175 G N 0.834 109.434 108.800 -0.334 0.000 3.609 175 G HA2 -0.004 4.051 3.960 0.159 0.000 0.280 175 G HA3 -0.004 4.051 3.960 0.159 0.000 0.280 175 G C 1.183 175.871 174.900 -0.354 0.000 1.155 175 G CA -0.273 44.486 45.100 -0.569 0.000 0.876 175 G HN 0.384 nan 8.290 nan 0.000 0.535 176 K N 0.405 120.682 120.400 -0.204 0.000 2.209 176 K HA -0.091 4.324 4.320 0.159 0.000 0.204 176 K C 1.718 178.273 176.600 -0.075 0.000 1.048 176 K CA 1.331 57.533 56.287 -0.142 0.000 0.940 176 K CB -0.090 32.352 32.500 -0.097 0.000 0.729 176 K HN 0.377 nan 8.250 nan 0.000 0.451 177 E N 1.352 121.526 120.200 -0.044 0.000 2.153 177 E HA -0.176 4.269 4.350 0.159 0.000 0.194 177 E C 1.309 177.907 176.600 -0.004 0.000 0.988 177 E CA 1.894 58.291 56.400 -0.006 0.000 0.811 177 E CB 0.118 29.829 29.700 0.019 0.000 0.746 177 E HN 0.641 nan 8.360 nan 0.000 0.466 178 T N -2.129 112.410 114.554 -0.026 0.000 3.085 178 T HA 0.129 4.574 4.350 0.159 0.000 0.241 178 T C 2.024 176.690 174.700 -0.056 0.000 0.988 178 T CA -0.121 61.956 62.100 -0.038 0.000 1.117 178 T CB -0.462 68.405 68.868 -0.001 0.000 0.978 178 T HN 0.066 nan 8.240 nan 0.000 0.454 179 L N 0.898 122.060 121.223 -0.101 0.000 2.141 179 L HA 0.071 4.506 4.340 0.159 0.000 0.209 179 L C 2.185 179.102 176.870 0.078 0.000 1.094 179 L CA 1.232 56.043 54.840 -0.047 0.000 0.763 179 L CB -0.521 41.362 42.059 -0.294 0.000 0.908 179 L HN 0.358 nan 8.230 nan 0.000 0.437 180 Q N -0.164 119.648 119.800 0.021 0.000 2.211 180 Q HA 0.163 4.598 4.340 0.159 0.000 0.231 180 Q C 0.097 176.166 176.000 0.114 0.000 0.865 180 Q CA -0.089 55.771 55.803 0.094 0.000 0.997 180 Q CB 0.585 29.335 28.738 0.021 0.000 1.101 180 Q HN 0.222 nan 8.270 nan 0.000 0.468 181 R N 0.964 121.547 120.500 0.137 0.000 2.409 181 R HA 0.579 5.014 4.340 0.159 0.000 0.313 181 R C -1.362 175.092 176.300 0.256 0.000 0.953 181 R CA -0.267 55.920 56.100 0.146 0.000 0.849 181 R CB 1.196 31.551 30.300 0.091 0.000 1.171 181 R HN 0.098 nan 8.270 nan 0.000 0.458 182 A N 4.182 127.156 122.820 0.256 0.000 2.274 182 A HA 0.297 4.712 4.320 0.159 0.000 0.309 182 A C -0.890 176.893 177.584 0.333 0.000 1.226 182 A CA -0.647 51.602 52.037 0.353 0.000 0.853 182 A CB 0.648 19.804 19.000 0.261 0.000 1.146 182 A HN 0.715 nan 8.150 nan 0.000 0.518 183 D N 4.811 125.450 120.400 0.397 0.000 2.317 183 D HA 0.371 5.106 4.640 0.159 0.000 0.234 183 D C -2.407 174.013 176.300 0.199 0.000 1.112 183 D CA -0.988 53.171 54.000 0.264 0.000 0.840 183 D CB 1.596 42.539 40.800 0.238 0.000 1.078 183 D HN 0.323 nan 8.370 nan 0.000 0.486 184 P HA 0.172 nan 4.420 nan 0.000 0.272 184 P C -2.604 174.689 177.300 -0.011 0.000 1.230 184 P CA -1.332 61.778 63.100 0.016 0.000 0.788 184 P CB -0.019 31.730 31.700 0.082 0.000 0.949 185 P HA 0.151 nan 4.420 nan 0.000 0.271 185 P C -0.459 176.902 177.300 0.101 0.000 1.216 185 P CA 0.101 63.250 63.100 0.082 0.000 0.776 185 P CB 0.589 32.257 31.700 -0.053 0.000 0.881 186 K N 1.638 122.131 120.400 0.154 0.000 2.234 186 K HA 0.399 4.814 4.320 0.159 0.000 0.282 186 K C 0.511 177.234 176.600 0.206 0.000 1.039 186 K CA -0.235 56.136 56.287 0.141 0.000 0.928 186 K CB 0.557 33.127 32.500 0.117 0.000 1.039 186 K HN 0.509 nan 8.250 nan 0.000 0.470 187 T N 0.085 114.753 114.554 0.191 0.000 2.893 187 T HA 0.499 4.944 4.350 0.159 0.000 0.291 187 T C -0.687 174.202 174.700 0.315 0.000 1.028 187 T CA -0.977 61.265 62.100 0.237 0.000 0.995 187 T CB 1.532 70.472 68.868 0.120 0.000 1.051 187 T HN 0.819 nan 8.240 nan 0.000 0.470 188 H N -0.825 118.362 119.070 0.195 0.000 3.003 188 H HA 0.622 5.273 4.556 0.158 0.000 0.327 188 H C -2.228 173.304 175.328 0.340 0.000 1.353 188 H CA -0.980 55.186 56.048 0.197 0.000 1.142 188 H CB 1.041 30.874 29.762 0.118 0.000 1.864 188 H HN 0.578 nan 8.280 nan 0.000 0.529 189 V N 2.280 122.365 119.914 0.284 0.000 2.448 189 V HA 0.422 4.637 4.120 0.159 0.000 0.295 189 V C 0.377 176.724 176.094 0.422 0.000 1.025 189 V CA -0.212 62.295 62.300 0.344 0.000 0.859 189 V CB 1.475 33.559 31.823 0.434 0.000 0.988 189 V HN 1.036 nan 8.190 nan 0.000 0.431 190 T N 0.618 115.392 114.554 0.366 0.000 2.952 190 T HA 0.569 5.014 4.350 0.159 0.000 0.286 190 T C -0.698 173.950 174.700 -0.087 0.000 1.024 190 T CA -0.647 61.598 62.100 0.242 0.000 1.029 190 T CB 1.944 71.030 68.868 0.363 0.000 1.094 190 T HN 0.710 nan 8.240 nan 0.000 0.515 191 H N 0.881 119.607 119.070 -0.574 0.000 2.609 191 H HA 0.296 4.947 4.556 0.159 0.000 0.344 191 H C -1.229 173.595 175.328 -0.839 0.000 1.040 191 H CA -0.572 55.000 56.048 -0.794 0.000 1.216 191 H CB 1.007 30.050 29.762 -1.198 0.000 1.529 191 H HN 0.781 nan 8.280 nan 0.000 0.519 192 H N 5.752 124.507 119.070 -0.525 0.000 2.953 192 H HA 0.215 4.866 4.556 0.159 0.000 0.290 192 H C -2.608 172.508 175.328 -0.353 0.000 1.113 192 H CA -1.746 54.124 56.048 -0.297 0.000 1.454 192 H CB 1.434 31.058 29.762 -0.230 0.000 1.525 192 H HN 0.426 nan 8.280 nan 0.000 0.505 193 P HA 0.001 nan 4.420 nan 0.000 0.262 193 P C 0.756 178.001 177.300 -0.091 0.000 1.182 193 P CA 0.455 63.480 63.100 -0.125 0.000 0.761 193 P CB 1.034 32.721 31.700 -0.021 0.000 0.795 194 I N 0.757 121.264 120.570 -0.105 0.000 2.810 194 I HA -0.006 4.260 4.170 0.159 0.000 0.262 194 I C 1.153 177.247 176.117 -0.037 0.000 1.131 194 I CA 0.884 62.142 61.300 -0.070 0.000 1.453 194 I CB 0.113 38.062 38.000 -0.084 0.000 1.161 194 I HN 0.417 nan 8.210 nan 0.000 0.444 195 S N -1.462 114.218 115.700 -0.034 0.000 2.790 195 S HA 0.280 4.846 4.470 0.159 0.000 0.292 195 S C -0.154 174.408 174.600 -0.062 0.000 1.197 195 S CA -0.698 57.496 58.200 -0.009 0.000 0.851 195 S CB 1.244 64.482 63.200 0.062 0.000 1.217 195 S HN -0.056 nan 8.310 nan 0.000 0.526 196 D N 0.250 120.568 120.400 -0.136 0.000 2.310 196 D HA 0.002 4.737 4.640 0.159 0.000 0.212 196 D C 1.105 177.134 176.300 -0.452 0.000 0.965 196 D CA 1.231 55.039 54.000 -0.319 0.000 0.879 196 D CB -0.208 40.329 40.800 -0.439 0.000 0.921 196 D HN 0.580 nan 8.370 nan 0.000 0.510 197 H N -0.336 118.723 119.070 -0.018 0.000 2.648 197 H HA 0.205 4.856 4.556 0.158 0.000 0.265 197 H C 0.518 175.821 175.328 -0.041 0.000 0.961 197 H CA 0.362 56.398 56.048 -0.021 0.000 1.185 197 H CB 1.177 30.927 29.762 -0.019 0.000 1.449 197 H HN 0.359 nan 8.280 nan 0.000 0.523 198 E N 0.081 120.289 120.200 0.014 0.000 2.430 198 E HA 0.729 5.174 4.350 0.159 0.000 0.279 198 E C -1.542 174.967 176.600 -0.153 0.000 1.003 198 E CA -1.313 55.046 56.400 -0.068 0.000 0.801 198 E CB 2.431 32.094 29.700 -0.061 0.000 1.313 198 E HN 0.034 nan 8.360 nan 0.000 0.459 199 A N 0.715 123.373 122.820 -0.270 0.000 2.606 199 A HA 0.645 5.060 4.320 0.159 0.000 0.293 199 A C -0.966 176.337 177.584 -0.468 0.000 1.082 199 A CA -0.748 51.034 52.037 -0.424 0.000 0.685 199 A CB 2.029 20.554 19.000 -0.791 0.000 1.284 199 A HN 0.455 nan 8.150 nan 0.000 0.408 200 T N 1.946 116.240 114.554 -0.433 0.000 2.771 200 T HA 0.507 4.952 4.350 0.159 0.000 0.291 200 T C -0.206 174.227 174.700 -0.444 0.000 0.954 200 T CA 0.078 61.946 62.100 -0.387 0.000 1.045 200 T CB 0.005 68.710 68.868 -0.272 0.000 0.917 200 T HN 0.395 nan 8.240 nan 0.000 0.484 201 L N 3.979 124.896 121.223 -0.510 0.000 2.275 201 L HA 0.550 4.985 4.340 0.159 0.000 0.288 201 L C 0.531 177.307 176.870 -0.156 0.000 1.046 201 L CA -0.634 53.973 54.840 -0.388 0.000 0.805 201 L CB 1.025 42.719 42.059 -0.607 0.000 1.193 201 L HN 0.420 nan 8.230 nan 0.000 0.426 202 R N 2.815 123.342 120.500 0.045 0.000 2.393 202 R HA 0.426 4.862 4.340 0.159 0.000 0.315 202 R C -1.330 175.021 176.300 0.084 0.000 0.952 202 R CA -0.436 55.618 56.100 -0.076 0.000 0.842 202 R CB 1.630 31.637 30.300 -0.488 0.000 1.163 202 R HN 0.697 nan 8.270 nan 0.000 0.450 203 c N 6.624 125.315 118.600 0.152 0.000 2.281 203 c HA 0.571 5.236 4.570 0.159 0.000 0.325 203 c C -1.047 173.026 174.090 -0.029 0.000 1.282 203 c CA -0.663 55.699 56.329 0.054 0.000 1.640 203 c CB -0.535 41.848 42.510 -0.212 0.000 2.288 203 c HN 0.893 nan 8.230 nan 0.000 0.507 204 W N 4.297 125.576 121.300 -0.035 0.000 2.496 204 W HA 0.622 5.377 4.660 0.158 0.000 0.327 204 W C -0.006 176.584 176.519 0.117 0.000 1.086 204 W CA -0.453 56.928 57.345 0.059 0.000 1.222 204 W CB 1.405 30.794 29.460 -0.118 0.000 1.304 204 W HN 0.898 nan 8.180 nan 0.000 0.547 205 A N 4.449 127.540 122.820 0.450 0.000 2.332 205 A HA 0.848 5.263 4.320 0.159 0.000 0.300 205 A C -1.406 176.528 177.584 0.584 0.000 1.153 205 A CA -0.586 51.681 52.037 0.383 0.000 0.764 205 A CB 0.445 19.530 19.000 0.141 0.000 1.174 205 A HN 0.685 nan 8.150 nan 0.000 0.467 206 L N 1.402 122.915 121.223 0.484 0.000 2.370 206 L HA 0.743 5.178 4.340 0.159 0.000 0.266 206 L C 1.103 178.137 176.870 0.272 0.000 1.002 206 L CA -0.261 54.798 54.840 0.365 0.000 0.818 206 L CB 2.169 44.392 42.059 0.274 0.000 1.325 206 L HN 1.238 nan 8.230 nan 0.000 0.418 207 G N 1.753 110.617 108.800 0.106 0.000 2.160 207 G HA2 -0.286 3.769 3.960 0.159 0.000 0.244 207 G HA3 -0.286 3.769 3.960 0.159 0.000 0.244 207 G C -0.293 174.676 174.900 0.114 0.000 1.022 207 G CA 0.430 45.566 45.100 0.060 0.000 0.741 207 G HN 0.567 nan 8.290 nan 0.000 0.508 208 F N -1.227 118.782 119.950 0.098 0.000 2.399 208 F HA 0.862 5.484 4.527 0.158 0.000 0.328 208 F C -0.196 175.792 175.800 0.314 0.000 1.084 208 F CA -2.445 55.573 58.000 0.029 0.000 1.053 208 F CB 1.224 40.042 39.000 -0.304 0.000 1.209 208 F HN 0.183 nan 8.300 nan 0.000 0.502 209 Y N 3.192 123.748 120.300 0.426 0.000 2.442 209 Y HA 0.474 5.118 4.550 0.157 0.000 0.330 209 Y C -2.936 173.283 175.900 0.532 0.000 1.100 209 Y CA -2.317 56.072 58.100 0.481 0.000 1.034 209 Y CB 2.333 40.983 38.460 0.316 0.000 1.285 209 Y HN 0.523 nan 8.280 nan 0.000 0.440 210 P HA 0.233 nan 4.420 nan 0.000 0.289 210 P C -0.112 177.167 177.300 -0.036 0.000 1.299 210 P CA 0.298 63.010 63.100 -0.648 0.000 0.766 210 P CB 1.055 32.406 31.700 -0.581 0.000 1.226 211 A N -0.988 121.581 122.820 -0.420 0.000 2.015 211 A HA -0.106 4.309 4.320 0.159 0.000 0.219 211 A C 1.132 178.713 177.584 -0.006 0.000 1.163 211 A CA 1.042 52.783 52.037 -0.493 0.000 0.646 211 A CB -1.169 17.121 19.000 -1.183 0.000 0.806 211 A HN 0.590 nan 8.150 nan 0.000 0.448 212 E N -0.003 120.139 120.200 -0.097 0.000 2.480 212 E HA 0.347 4.792 4.350 0.159 0.000 0.258 212 E C -0.517 176.052 176.600 -0.051 0.000 0.984 212 E CA 0.507 56.851 56.400 -0.093 0.000 0.930 212 E CB -0.060 29.549 29.700 -0.152 0.000 0.936 212 E HN 0.426 nan 8.360 nan 0.000 0.466 213 I N 2.801 123.332 120.570 -0.066 0.000 2.984 213 I HA 0.359 4.624 4.170 0.159 0.000 0.303 213 I C -1.361 174.695 176.117 -0.102 0.000 1.381 213 I CA -0.405 60.827 61.300 -0.113 0.000 0.988 213 I CB 2.302 40.103 38.000 -0.332 0.000 1.307 213 I HN 0.457 nan 8.210 nan 0.000 0.460 214 T N 6.183 120.679 114.554 -0.097 0.000 2.840 214 T HA 0.568 5.013 4.350 0.159 0.000 0.287 214 T C -0.968 173.691 174.700 -0.070 0.000 0.991 214 T CA -0.396 61.663 62.100 -0.069 0.000 0.964 214 T CB 1.204 70.041 68.868 -0.051 0.000 0.954 214 T HN 0.295 nan 8.240 nan 0.000 0.438 215 L N 3.972 125.159 121.223 -0.059 0.000 2.376 215 L HA 0.702 5.137 4.340 0.159 0.000 0.275 215 L C -0.096 176.753 176.870 -0.035 0.000 0.987 215 L CA -0.567 54.233 54.840 -0.066 0.000 0.828 215 L CB 1.951 43.973 42.059 -0.063 0.000 1.249 215 L HN 0.842 nan 8.230 nan 0.000 0.409 216 T N -1.627 112.902 114.554 -0.041 0.000 2.883 216 T HA 0.549 4.994 4.350 0.159 0.000 0.301 216 T C -1.335 173.371 174.700 0.011 0.000 1.158 216 T CA -0.727 61.392 62.100 0.032 0.000 1.007 216 T CB 1.608 70.503 68.868 0.045 0.000 1.186 216 T HN 0.392 nan 8.240 nan 0.000 0.499 217 W N 0.778 122.166 121.300 0.147 0.000 2.573 217 W HA 0.615 5.370 4.660 0.158 0.000 0.326 217 W C 0.100 176.719 176.519 0.166 0.000 1.049 217 W CA -0.568 56.897 57.345 0.200 0.000 1.220 217 W CB 2.014 31.584 29.460 0.183 0.000 1.373 217 W HN 0.671 nan 8.180 nan 0.000 0.507 218 Q N 2.318 122.419 119.800 0.502 0.000 2.387 218 Q HA 0.565 5.000 4.340 0.159 0.000 0.273 218 Q C -0.790 175.323 176.000 0.188 0.000 1.089 218 Q CA -1.318 54.639 55.803 0.257 0.000 0.824 218 Q CB 3.004 31.831 28.738 0.147 0.000 1.367 218 Q HN 0.371 nan 8.270 nan 0.000 0.443 219 R N 1.552 122.030 120.500 -0.036 0.000 2.476 219 R HA 0.147 4.582 4.340 0.159 0.000 0.305 219 R C -1.063 175.134 176.300 -0.171 0.000 0.965 219 R CA -0.187 55.712 56.100 -0.335 0.000 0.867 219 R CB 0.766 30.742 30.300 -0.539 0.000 1.176 219 R HN 0.698 nan 8.270 nan 0.000 0.447 220 D N 3.561 123.879 120.400 -0.137 0.000 2.737 220 D HA -0.200 4.535 4.640 0.159 0.000 0.233 220 D C 0.636 176.927 176.300 -0.015 0.000 1.155 220 D CA 1.764 55.733 54.000 -0.052 0.000 0.667 220 D CB -0.994 39.770 40.800 -0.059 0.000 1.060 220 D HN 1.097 nan 8.370 nan 0.000 0.427 221 G N -0.220 108.589 108.800 0.016 0.000 2.148 221 G HA2 -0.329 3.726 3.960 0.159 0.000 0.254 221 G HA3 -0.329 3.726 3.960 0.159 0.000 0.254 221 G C -0.031 174.857 174.900 -0.021 0.000 0.981 221 G CA 0.680 45.789 45.100 0.015 0.000 0.670 221 G HN 0.524 nan 8.290 nan 0.000 0.528 222 E N 0.539 120.726 120.200 -0.022 0.000 2.212 222 E HA 0.465 4.910 4.350 0.159 0.000 0.268 222 E C -0.360 176.235 176.600 -0.009 0.000 0.902 222 E CA -0.618 55.767 56.400 -0.025 0.000 0.779 222 E CB 1.294 30.980 29.700 -0.025 0.000 1.172 222 E HN 0.468 nan 8.360 nan 0.000 0.409 223 D N 1.738 122.132 120.400 -0.010 0.000 2.382 223 D HA -0.039 4.696 4.640 0.159 0.000 0.245 223 D C -0.098 176.229 176.300 0.045 0.000 1.120 223 D CA -0.227 53.782 54.000 0.015 0.000 0.890 223 D CB 0.869 41.667 40.800 -0.004 0.000 1.201 223 D HN 0.086 nan 8.370 nan 0.000 0.433 224 Q N 2.303 122.160 119.800 0.094 0.000 2.263 224 Q HA 0.112 4.547 4.340 0.159 0.000 0.337 224 Q C 0.729 176.791 176.000 0.103 0.000 0.906 224 Q CA -0.176 55.691 55.803 0.107 0.000 1.124 224 Q CB 0.718 29.557 28.738 0.169 0.000 1.255 224 Q HN 0.652 nan 8.270 nan 0.000 0.435 225 T N 0.635 115.233 114.554 0.073 0.000 2.635 225 T HA -0.195 4.250 4.350 0.159 0.000 0.267 225 T C 1.609 176.340 174.700 0.051 0.000 1.040 225 T CA 1.327 63.464 62.100 0.061 0.000 1.156 225 T CB 0.165 69.054 68.868 0.035 0.000 0.863 225 T HN 0.287 nan 8.240 nan 0.000 0.430 226 Q N 0.684 120.506 119.800 0.038 0.000 2.291 226 Q HA -0.120 4.315 4.340 0.159 0.000 0.206 226 Q C 0.885 176.903 176.000 0.029 0.000 0.976 226 Q CA 1.137 56.956 55.803 0.028 0.000 0.875 226 Q CB -0.084 28.666 28.738 0.019 0.000 0.927 226 Q HN 0.578 nan 8.270 nan 0.000 0.450 227 D N -0.166 120.258 120.400 0.041 0.000 2.431 227 D HA 0.077 4.812 4.640 0.159 0.000 0.213 227 D C -0.363 175.956 176.300 0.032 0.000 1.130 227 D CA 0.095 54.113 54.000 0.029 0.000 0.834 227 D CB 0.778 41.595 40.800 0.028 0.000 0.985 227 D HN 0.012 nan 8.370 nan 0.000 0.504 228 T N 1.179 115.775 114.554 0.069 0.000 2.771 228 T HA 0.134 4.579 4.350 0.159 0.000 0.291 228 T C 0.110 174.864 174.700 0.090 0.000 0.954 228 T CA -0.357 61.808 62.100 0.108 0.000 1.045 228 T CB 2.266 71.250 68.868 0.193 0.000 0.917 228 T HN -0.026 nan 8.240 nan 0.000 0.484 229 E N 2.983 123.248 120.200 0.108 0.000 2.194 229 E HA 0.350 4.796 4.350 0.159 0.000 0.284 229 E C -1.255 175.407 176.600 0.104 0.000 1.035 229 E CA -0.642 55.822 56.400 0.106 0.000 0.836 229 E CB 0.496 30.296 29.700 0.168 0.000 1.070 229 E HN 0.305 nan 8.360 nan 0.000 0.401 230 L N 6.706 127.904 121.223 -0.041 0.000 2.372 230 L HA 0.265 4.700 4.340 0.159 0.000 0.273 230 L C -0.742 175.939 176.870 -0.315 0.000 0.989 230 L CA -0.820 53.942 54.840 -0.129 0.000 0.841 230 L CB 1.530 43.561 42.059 -0.048 0.000 1.225 230 L HN 0.403 nan 8.230 nan 0.000 0.414 231 V N 1.486 121.017 119.914 -0.637 0.000 2.834 231 V HA 0.454 4.670 4.120 0.159 0.000 0.301 231 V C 0.380 176.262 176.094 -0.352 0.000 1.066 231 V CA -0.771 61.146 62.300 -0.639 0.000 1.052 231 V CB 1.169 32.358 31.823 -1.056 0.000 1.021 231 V HN 0.899 nan 8.190 nan 0.000 0.480 232 E N 1.916 121.973 120.200 -0.239 0.000 2.413 232 E HA 0.105 4.550 4.350 0.159 0.000 0.263 232 E C -0.041 176.505 176.600 -0.089 0.000 1.015 232 E CA -0.290 56.031 56.400 -0.131 0.000 0.916 232 E CB 0.548 30.189 29.700 -0.098 0.000 0.947 232 E HN 0.892 nan 8.360 nan 0.000 0.440 233 T N 5.202 119.742 114.554 -0.023 0.000 2.902 233 T HA 0.096 4.541 4.350 0.159 0.000 0.301 233 T C -0.065 174.691 174.700 0.094 0.000 1.012 233 T CA 0.156 62.297 62.100 0.069 0.000 1.151 233 T CB 0.120 69.033 68.868 0.076 0.000 0.946 233 T HN 0.470 nan 8.240 nan 0.000 0.542 234 R N 3.025 123.621 120.500 0.159 0.000 2.686 234 R HA 0.554 4.989 4.340 0.159 0.000 0.283 234 R C -3.299 173.113 176.300 0.188 0.000 0.978 234 R CA -2.463 53.727 56.100 0.149 0.000 0.897 234 R CB 1.511 31.855 30.300 0.074 0.000 1.192 234 R HN 0.270 nan 8.270 nan 0.000 0.457 235 P HA 0.088 nan 4.420 nan 0.000 0.281 235 P C 0.034 177.244 177.300 -0.151 0.000 1.252 235 P CA -0.163 62.845 63.100 -0.154 0.000 0.778 235 P CB 1.672 33.311 31.700 -0.102 0.000 0.895 236 A N 3.333 126.007 122.820 -0.243 0.000 2.067 236 A HA 0.267 4.682 4.320 0.159 0.000 0.217 236 A C 1.690 179.206 177.584 -0.114 0.000 1.156 236 A CA 1.316 53.273 52.037 -0.134 0.000 0.683 236 A CB -1.232 17.687 19.000 -0.136 0.000 0.808 236 A HN 0.697 nan 8.150 nan 0.000 0.455 237 G N -0.104 108.603 108.800 -0.154 0.000 2.176 237 G HA2 -0.248 3.807 3.960 0.159 0.000 0.232 237 G HA3 -0.248 3.807 3.960 0.159 0.000 0.232 237 G C 0.170 175.009 174.900 -0.102 0.000 0.986 237 G CA 0.736 45.772 45.100 -0.107 0.000 0.643 237 G HN 0.878 nan 8.290 nan 0.000 0.522 238 D N -0.506 119.821 120.400 -0.123 0.000 2.538 238 D HA 0.333 5.068 4.640 0.159 0.000 0.231 238 D C 1.221 177.455 176.300 -0.110 0.000 1.229 238 D CA 0.389 54.331 54.000 -0.096 0.000 0.828 238 D CB -0.212 40.544 40.800 -0.074 0.000 1.035 238 D HN 1.131 nan 8.370 nan 0.000 0.495 239 R N -1.381 119.028 120.500 -0.152 0.000 2.998 239 R HA -0.215 4.220 4.340 0.159 0.000 0.389 239 R C -0.409 175.765 176.300 -0.209 0.000 0.394 239 R CA 1.552 57.575 56.100 -0.128 0.000 1.436 239 R CB -2.825 27.421 30.300 -0.090 0.000 1.864 239 R HN 0.303 nan 8.270 nan 0.000 0.282 240 T N -1.257 113.133 114.554 -0.275 0.000 2.862 240 T HA 0.713 5.158 4.350 0.159 0.000 0.276 240 T C 0.042 174.280 174.700 -0.770 0.000 0.974 240 T CA -0.409 61.519 62.100 -0.287 0.000 0.966 240 T CB 0.948 69.748 68.868 -0.113 0.000 1.072 240 T HN 0.199 nan 8.240 nan 0.000 0.538 241 F N -0.443 119.238 119.950 -0.448 0.000 2.611 241 F HA 0.589 5.210 4.527 0.156 0.000 0.324 241 F C 0.368 175.623 175.800 -0.907 0.000 1.061 241 F CA -1.042 56.564 58.000 -0.656 0.000 0.954 241 F CB 2.374 40.944 39.000 -0.717 0.000 1.301 241 F HN 0.561 nan 8.300 nan 0.000 0.482 242 Q N 1.075 120.770 119.800 -0.175 0.000 2.423 242 Q HA 0.656 5.091 4.340 0.159 0.000 0.278 242 Q C -1.391 174.827 176.000 0.365 0.000 1.097 242 Q CA -1.289 54.612 55.803 0.163 0.000 0.809 242 Q CB 3.741 32.609 28.738 0.215 0.000 1.391 242 Q HN 0.534 nan 8.270 nan 0.000 0.428 243 K N 1.379 122.074 120.400 0.490 0.000 2.568 243 K HA 0.497 4.912 4.320 0.159 0.000 0.273 243 K C -1.979 174.773 176.600 0.253 0.000 0.951 243 K CA -0.627 55.817 56.287 0.262 0.000 0.854 243 K CB 1.964 34.619 32.500 0.259 0.000 1.424 243 K HN 0.760 nan 8.250 nan 0.000 0.427 244 W N 0.942 122.218 121.300 -0.040 0.000 3.031 244 W HA 0.823 5.580 4.660 0.161 0.000 0.337 244 W C -1.902 174.531 176.519 -0.143 0.000 1.187 244 W CA -1.107 56.107 57.345 -0.219 0.000 1.166 244 W CB 1.375 30.430 29.460 -0.675 0.000 1.437 244 W HN 0.676 nan 8.180 nan 0.000 0.551 245 A N 1.469 124.530 122.820 0.402 0.000 2.393 245 A HA 0.896 5.311 4.320 0.159 0.000 0.306 245 A C -1.363 176.589 177.584 0.612 0.000 1.050 245 A CA -0.550 51.748 52.037 0.435 0.000 0.724 245 A CB 1.375 20.538 19.000 0.271 0.000 1.248 245 A HN 1.314 nan 8.150 nan 0.000 0.424 246 A N 1.098 124.208 122.820 0.483 0.000 2.435 246 A HA 0.856 5.271 4.320 0.159 0.000 0.304 246 A C -0.543 176.982 177.584 -0.097 0.000 1.064 246 A CA -0.163 51.962 52.037 0.147 0.000 0.727 246 A CB 1.506 20.482 19.000 -0.040 0.000 1.284 246 A HN 2.233 nan 8.150 nan 0.000 0.415 247 V N -0.720 118.908 119.914 -0.476 0.000 2.925 247 V HA 0.830 5.045 4.120 0.159 0.000 0.311 247 V C -0.660 175.134 176.094 -0.500 0.000 1.104 247 V CA -0.854 61.143 62.300 -0.504 0.000 0.954 247 V CB 1.368 32.762 31.823 -0.715 0.000 1.022 247 V HN 0.715 nan 8.190 nan 0.000 0.427 248 V N 4.146 123.850 119.914 -0.349 0.000 2.383 248 V HA 0.665 4.880 4.120 0.159 0.000 0.275 248 V C 0.162 176.036 176.094 -0.367 0.000 1.036 248 V CA -0.057 62.049 62.300 -0.323 0.000 0.889 248 V CB 1.353 33.060 31.823 -0.192 0.000 0.985 248 V HN 1.148 nan 8.190 nan 0.000 0.459 249 V N 4.053 123.699 119.914 -0.446 0.000 2.656 249 V HA 0.742 4.957 4.120 0.159 0.000 0.307 249 V C -2.847 173.108 176.094 -0.232 0.000 1.051 249 V CA -2.845 59.166 62.300 -0.481 0.000 0.893 249 V CB 2.009 33.286 31.823 -0.910 0.000 0.999 249 V HN 0.649 nan 8.190 nan 0.000 0.426 250 P HA 0.242 nan 4.420 nan 0.000 0.268 250 P C -0.022 177.277 177.300 -0.001 0.000 1.205 250 P CA 0.277 63.369 63.100 -0.013 0.000 0.771 250 P CB 0.505 32.233 31.700 0.046 0.000 0.858 251 S N 2.035 117.744 115.700 0.015 0.000 2.563 251 S HA 0.277 4.842 4.470 0.159 0.000 0.294 251 S C 1.616 176.256 174.600 0.067 0.000 1.279 251 S CA 1.120 59.339 58.200 0.032 0.000 1.069 251 S CB -0.681 62.527 63.200 0.013 0.000 0.828 251 S HN 0.924 nan 8.310 nan 0.000 0.497 252 G N 2.708 111.566 108.800 0.098 0.000 2.199 252 G HA2 -0.220 3.836 3.960 0.159 0.000 0.254 252 G HA3 -0.220 3.836 3.960 0.159 0.000 0.254 252 G C 0.405 175.387 174.900 0.137 0.000 0.982 252 G CA 0.084 45.254 45.100 0.118 0.000 0.632 252 G HN 0.645 nan 8.290 nan 0.000 0.529 253 E N 0.245 120.531 120.200 0.144 0.000 2.444 253 E HA 0.211 4.656 4.350 0.159 0.000 0.191 253 E C 1.732 178.505 176.600 0.289 0.000 1.041 253 E CA 0.358 56.874 56.400 0.195 0.000 0.883 253 E CB 0.211 30.036 29.700 0.210 0.000 1.024 253 E HN 0.639 nan 8.360 nan 0.000 0.470 254 E N 0.678 121.032 120.200 0.256 0.000 2.153 254 E HA -0.155 4.290 4.350 0.159 0.000 0.194 254 E C 1.645 178.484 176.600 0.398 0.000 0.988 254 E CA 0.822 57.406 56.400 0.306 0.000 0.811 254 E CB 0.062 30.008 29.700 0.411 0.000 0.746 254 E HN 0.056 nan 8.360 nan 0.000 0.466 255 Q N 0.048 120.034 119.800 0.310 0.000 2.437 255 Q HA -0.031 4.404 4.340 0.159 0.000 0.210 255 Q C 1.499 177.636 176.000 0.228 0.000 0.972 255 Q CA 0.796 56.748 55.803 0.247 0.000 0.903 255 Q CB -0.008 28.826 28.738 0.160 0.000 0.967 255 Q HN 0.285 nan 8.270 nan 0.000 0.486 256 R N -0.944 119.701 120.500 0.241 0.000 2.299 256 R HA 0.024 4.459 4.340 0.159 0.000 0.197 256 R C -0.151 176.175 176.300 0.043 0.000 0.971 256 R CA 0.197 56.355 56.100 0.096 0.000 1.030 256 R CB 0.323 30.617 30.300 -0.010 0.000 0.932 256 R HN 0.118 nan 8.270 nan 0.000 0.477 257 Y N 0.268 120.689 120.300 0.202 0.000 2.331 257 Y HA 0.223 4.868 4.550 0.158 0.000 0.338 257 Y C 0.351 176.543 175.900 0.487 0.000 0.992 257 Y CA -0.817 57.470 58.100 0.312 0.000 1.121 257 Y CB 1.850 40.402 38.460 0.153 0.000 1.184 257 Y HN -0.130 nan 8.280 nan 0.000 0.469 258 T N -0.510 114.417 114.554 0.622 0.000 2.861 258 T HA 0.425 4.870 4.350 0.159 0.000 0.287 258 T C -0.829 173.896 174.700 0.042 0.000 1.003 258 T CA -0.832 61.446 62.100 0.295 0.000 0.977 258 T CB 1.080 70.030 68.868 0.136 0.000 0.996 258 T HN 0.745 nan 8.240 nan 0.000 0.448 259 c N 4.635 122.896 118.600 -0.565 0.000 2.330 259 c HA 0.536 5.201 4.570 0.159 0.000 0.344 259 c C -0.228 173.477 174.090 -0.642 0.000 1.273 259 c CA -0.338 55.444 56.329 -0.912 0.000 1.879 259 c CB -1.056 40.748 42.510 -1.178 0.000 2.376 259 c HN 0.974 nan 8.230 nan 0.000 0.534 260 H N 4.295 123.197 119.070 -0.280 0.000 2.489 260 H HA 0.554 5.205 4.556 0.158 0.000 0.343 260 H C -0.857 174.387 175.328 -0.139 0.000 1.086 260 H CA -0.352 55.608 56.048 -0.147 0.000 1.198 260 H CB 1.828 31.539 29.762 -0.085 0.000 1.490 260 H HN 0.501 nan 8.280 nan 0.000 0.504 261 V N 4.020 123.917 119.914 -0.029 0.000 2.483 261 V HA 0.225 4.441 4.120 0.159 0.000 0.297 261 V C -0.390 175.694 176.094 -0.016 0.000 1.027 261 V CA -0.809 61.461 62.300 -0.050 0.000 0.855 261 V CB 1.978 33.757 31.823 -0.074 0.000 0.995 261 V HN 0.726 nan 8.190 nan 0.000 0.424 262 Q N 4.025 123.811 119.800 -0.022 0.000 2.330 262 Q HA 0.626 5.061 4.340 0.159 0.000 0.269 262 Q C -1.129 174.875 176.000 0.006 0.000 1.022 262 Q CA -0.598 55.200 55.803 -0.008 0.000 0.796 262 Q CB 2.701 31.424 28.738 -0.024 0.000 1.271 262 Q HN 0.821 nan 8.270 nan 0.000 0.450 263 H N 1.224 120.244 119.070 -0.083 0.000 3.079 263 H HA 0.044 4.694 4.556 0.158 0.000 0.356 263 H C -0.123 175.187 175.328 -0.030 0.000 1.221 263 H CA -0.220 55.776 56.048 -0.086 0.000 1.185 263 H CB 2.095 31.783 29.762 -0.123 0.000 1.882 263 H HN 0.910 nan 8.280 nan 0.000 0.543 264 E N 2.300 122.205 120.200 -0.490 0.000 2.219 264 E HA -0.120 4.325 4.350 0.159 0.000 0.198 264 E C 1.356 177.987 176.600 0.051 0.000 0.998 264 E CA 1.529 57.810 56.400 -0.199 0.000 0.818 264 E CB -0.185 29.357 29.700 -0.264 0.000 0.741 264 E HN 0.761 nan 8.360 nan 0.000 0.477 265 G N 0.381 109.382 108.800 0.335 0.000 2.712 265 G HA2 0.040 4.095 3.960 0.159 0.000 0.212 265 G HA3 0.040 4.095 3.960 0.159 0.000 0.212 265 G C 0.603 175.619 174.900 0.194 0.000 1.142 265 G CA -0.293 44.990 45.100 0.305 0.000 0.789 265 G HN 0.072 nan 8.290 nan 0.000 0.535 266 L N 0.756 122.084 121.223 0.175 0.000 2.349 266 L HA 0.221 4.656 4.340 0.159 0.000 0.275 266 L C -0.945 175.966 176.870 0.068 0.000 1.115 266 L CA -1.615 53.286 54.840 0.102 0.000 0.820 266 L CB 1.696 43.805 42.059 0.083 0.000 1.135 266 L HN -0.041 nan 8.230 nan 0.000 0.445 267 P HA -0.104 nan 4.420 nan 0.000 0.216 267 P C -0.511 176.808 177.300 0.031 0.000 1.153 267 P CA 1.483 64.607 63.100 0.040 0.000 0.858 267 P CB 0.268 31.988 31.700 0.035 0.000 0.789 268 K N -2.434 117.984 120.400 0.030 0.000 2.536 268 K HA 0.401 4.816 4.320 0.159 0.000 0.269 268 K C -2.875 173.741 176.600 0.025 0.000 0.965 268 K CA -2.313 53.988 56.287 0.025 0.000 0.860 268 K CB 1.515 34.028 32.500 0.021 0.000 1.423 268 K HN -0.283 nan 8.250 nan 0.000 0.438 269 P HA 0.061 nan 4.420 nan 0.000 0.266 269 P C -0.852 176.459 177.300 0.018 0.000 1.195 269 P CA 0.060 63.174 63.100 0.024 0.000 0.768 269 P CB 0.425 32.145 31.700 0.033 0.000 0.838 270 L N 1.869 123.090 121.223 -0.002 0.000 2.344 270 L HA 0.509 4.944 4.340 0.159 0.000 0.272 270 L C 0.488 177.300 176.870 -0.098 0.000 1.035 270 L CA -0.291 54.528 54.840 -0.035 0.000 0.807 270 L CB 1.427 43.462 42.059 -0.040 0.000 1.237 270 L HN 0.263 nan 8.230 nan 0.000 0.442 271 T N 3.227 117.699 114.554 -0.137 0.000 2.840 271 T HA 0.691 5.136 4.350 0.159 0.000 0.287 271 T C -0.667 173.914 174.700 -0.198 0.000 0.991 271 T CA -0.413 61.507 62.100 -0.300 0.000 0.964 271 T CB 1.264 70.014 68.868 -0.197 0.000 0.954 271 T HN 0.125 nan 8.240 nan 0.000 0.438 272 L N 2.720 123.802 121.223 -0.235 0.000 2.354 272 L HA 0.733 5.168 4.340 0.159 0.000 0.264 272 L C 0.175 177.028 176.870 -0.028 0.000 1.008 272 L CA -0.830 53.951 54.840 -0.098 0.000 0.819 272 L CB 1.951 43.962 42.059 -0.080 0.000 1.339 272 L HN 0.414 nan 8.230 nan 0.000 0.420 273 R N -0.409 120.143 120.500 0.088 0.000 2.867 273 R HA 0.370 4.805 4.340 0.159 0.000 0.268 273 R C -1.643 174.842 176.300 0.307 0.000 1.014 273 R CA -0.855 55.383 56.100 0.231 0.000 0.946 273 R CB 1.740 32.156 30.300 0.193 0.000 1.208 273 R HN 0.602 nan 8.270 nan 0.000 0.477 274 W N 2.252 123.681 121.300 0.215 0.000 2.264 274 W HA 0.036 4.791 4.660 0.159 0.000 0.331 274 W C -0.654 175.926 176.519 0.102 0.000 1.364 274 W CA 0.194 57.641 57.345 0.170 0.000 1.253 274 W CB 0.498 30.067 29.460 0.181 0.000 1.215 274 W HN 0.413 nan 8.180 nan 0.000 0.561 275 E N 7.664 127.606 120.200 -0.429 0.000 2.207 275 E HA 0.214 4.659 4.350 0.159 0.000 0.250 275 E C -1.758 174.309 176.600 -0.888 0.000 0.890 275 E CA -1.736 54.351 56.400 -0.521 0.000 0.749 275 E CB 0.786 30.365 29.700 -0.202 0.000 1.193 275 E HN 0.243 nan 8.360 nan 0.000 0.423 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.513 63.100 -0.979 0.000 0.800 276 P CB 0.000 31.102 31.700 -0.998 0.000 0.726