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 2xz6_1_D DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYCEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 A N 1.395 124.205 122.820 -0.017 0.000 1.927 2 A HA -0.285 4.035 4.320 -0.001 0.000 0.220 2 A C 1.818 179.387 177.584 -0.024 0.000 1.185 2 A CA 2.257 54.282 52.037 -0.021 0.000 0.639 2 A CB -0.828 18.163 19.000 -0.014 0.000 0.820 2 A HN 0.394 nan 8.150 nan 0.000 0.451 3 N N -0.382 118.309 118.700 -0.015 0.000 2.062 3 N HA -0.130 4.610 4.740 -0.001 0.000 0.191 3 N C 1.670 177.152 175.510 -0.046 0.000 1.042 3 N CA 1.604 54.654 53.050 0.000 0.000 0.845 3 N CB -0.684 37.818 38.487 0.025 0.000 1.024 3 N HN 0.412 nan 8.380 nan 0.000 0.424 4 L N 1.071 122.242 121.223 -0.087 0.000 2.129 4 L HA -0.073 4.267 4.340 -0.001 0.000 0.212 4 L C 2.190 178.901 176.870 -0.264 0.000 1.087 4 L CA 1.403 56.120 54.840 -0.206 0.000 0.757 4 L CB -0.525 41.451 42.059 -0.138 0.000 0.896 4 L HN 0.184 nan 8.230 nan 0.000 0.434 5 M N -1.058 118.451 119.600 -0.151 0.000 2.067 5 M HA -0.245 4.234 4.480 -0.001 0.000 0.260 5 M C 2.516 178.729 176.300 -0.146 0.000 1.069 5 M CA 2.056 57.277 55.300 -0.132 0.000 1.117 5 M CB -0.288 32.270 32.600 -0.070 0.000 1.334 5 M HN 0.244 nan 8.290 nan 0.000 0.407 6 R N 0.252 120.697 120.500 -0.092 0.000 2.080 6 R HA -0.224 4.116 4.340 -0.001 0.000 0.236 6 R C 2.126 178.352 176.300 -0.123 0.000 1.137 6 R CA 1.831 57.905 56.100 -0.044 0.000 0.943 6 R CB -0.576 29.748 30.300 0.040 0.000 0.846 6 R HN 0.299 nan 8.270 nan 0.000 0.431 7 L N 1.596 122.653 121.223 -0.278 0.000 1.990 7 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 7 L C 1.942 178.293 176.870 -0.866 0.000 1.072 7 L CA 1.998 56.319 54.840 -0.864 0.000 0.755 7 L CB -0.511 40.817 42.059 -1.218 0.000 0.889 7 L HN 0.103 nan 8.230 nan 0.000 0.432 8 K N -0.871 119.043 120.400 -0.809 0.000 2.063 8 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 8 K C 2.348 178.665 176.600 -0.472 0.000 1.048 8 K CA 1.645 57.462 56.287 -0.784 0.000 0.928 8 K CB -0.424 31.783 32.500 -0.489 0.000 0.713 8 K HN 0.508 nan 8.250 nan 0.000 0.442 9 S N 1.409 116.949 115.700 -0.268 0.000 2.354 9 S HA -0.201 4.269 4.470 -0.001 0.000 0.219 9 S C 1.469 175.984 174.600 -0.142 0.000 1.035 9 S CA 1.929 60.056 58.200 -0.123 0.000 1.037 9 S CB -0.389 62.767 63.200 -0.072 0.000 0.956 9 S HN 0.200 nan 8.310 nan 0.000 0.428 10 D N 0.965 121.265 120.400 -0.167 0.000 2.228 10 D HA -0.065 4.575 4.640 -0.001 0.000 0.203 10 D C 1.800 177.991 176.300 -0.180 0.000 0.988 10 D CA 0.809 54.743 54.000 -0.110 0.000 0.864 10 D CB -0.296 40.504 40.800 -0.001 0.000 0.928 10 D HN 0.402 nan 8.370 nan 0.000 0.469 11 L N -1.193 119.785 121.223 -0.409 0.000 2.209 11 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 11 L C 1.473 178.192 176.870 -0.251 0.000 1.094 11 L CA 0.513 55.062 54.840 -0.485 0.000 0.790 11 L CB 0.099 41.567 42.059 -0.985 0.000 0.932 11 L HN -0.033 nan 8.230 nan 0.000 0.447 12 F N -1.362 118.573 119.950 -0.026 0.000 2.619 12 F HA 0.149 4.676 4.527 -0.000 0.000 0.281 12 F C 1.684 177.493 175.800 0.014 0.000 1.065 12 F CA -0.118 57.889 58.000 0.011 0.000 1.304 12 F CB -0.365 38.636 39.000 0.001 0.000 1.059 12 F HN -0.017 nan 8.300 nan 0.000 0.648 13 N N 0.279 119.080 118.700 0.168 0.000 2.314 13 N HA 0.084 4.824 4.740 -0.001 0.000 0.200 13 N C 1.563 177.115 175.510 0.070 0.000 1.135 13 N CA 0.144 53.255 53.050 0.101 0.000 0.835 13 N CB 0.258 38.784 38.487 0.065 0.000 0.989 13 N HN 0.180 nan 8.380 nan 0.000 0.478 14 R N 0.677 121.219 120.500 0.070 0.000 2.005 14 R HA 0.158 4.497 4.340 -0.001 0.000 0.213 14 R C 0.792 177.130 176.300 0.063 0.000 1.308 14 R CA 0.664 56.796 56.100 0.053 0.000 1.022 14 R CB -0.158 30.167 30.300 0.041 0.000 0.883 14 R HN 0.184 nan 8.270 nan 0.000 0.470 15 S N 0.424 116.171 115.700 0.079 0.000 2.722 15 S HA 0.580 5.049 4.470 -0.001 0.000 0.292 15 S C -2.453 172.204 174.600 0.095 0.000 1.135 15 S CA -1.454 56.794 58.200 0.079 0.000 1.003 15 S CB 1.435 64.683 63.200 0.079 0.000 1.067 15 S HN 0.067 nan 8.310 nan 0.000 0.546 16 P HA 0.124 nan 4.420 nan 0.000 0.269 16 P C -0.077 177.291 177.300 0.114 0.000 1.217 16 P CA -0.350 62.800 63.100 0.083 0.000 0.783 16 P CB 0.239 31.974 31.700 0.058 0.000 0.898 17 M N 1.720 121.393 119.600 0.121 0.000 2.240 17 M HA 0.031 4.511 4.480 -0.001 0.000 0.317 17 M C -0.079 176.328 176.300 0.178 0.000 1.087 17 M CA -0.220 55.183 55.300 0.171 0.000 1.176 17 M CB 0.101 32.796 32.600 0.158 0.000 1.439 17 M HN 0.323 nan 8.290 nan 0.000 0.452 18 Y N 5.765 126.124 120.300 0.099 0.000 2.632 18 Y HA 0.140 4.690 4.550 -0.001 0.000 0.329 18 Y C -1.908 173.983 175.900 -0.014 0.000 1.174 18 Y CA -1.320 56.790 58.100 0.017 0.000 1.469 18 Y CB 0.354 38.807 38.460 -0.013 0.000 1.242 18 Y HN 0.466 nan 8.280 nan 0.000 0.540 19 P HA 0.226 nan 4.420 nan 0.000 0.249 19 P C -0.057 176.917 177.300 -0.543 0.000 1.229 19 P CA 0.989 63.864 63.100 -0.374 0.000 0.788 19 P CB 0.071 31.609 31.700 -0.270 0.000 1.072 20 G N 1.020 108.993 108.800 -1.379 0.000 2.699 20 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.686 20 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.686 20 G C -3.076 171.272 174.900 -0.919 0.000 1.301 20 G CA -0.880 43.497 45.100 -1.204 0.000 0.816 20 G HN 0.013 nan 8.290 nan 0.000 0.595 21 P HA 0.464 nan 4.420 nan 0.000 0.272 21 P C 0.334 177.546 177.300 -0.148 0.000 1.240 21 P CA 0.702 63.600 63.100 -0.338 0.000 0.791 21 P CB 1.104 32.566 31.700 -0.397 0.000 0.978 22 T N -3.681 110.837 114.554 -0.061 0.000 2.841 22 T HA 0.297 4.646 4.350 -0.001 0.000 0.296 22 T C 0.985 175.695 174.700 0.016 0.000 1.166 22 T CA -0.899 61.212 62.100 0.019 0.000 1.007 22 T CB 1.759 70.618 68.868 -0.014 0.000 1.253 22 T HN 0.347 nan 8.240 nan 0.000 0.511 23 K N 0.117 120.533 120.400 0.028 0.000 2.113 23 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 23 K C 1.186 177.748 176.600 -0.064 0.000 1.047 23 K CA 2.194 58.468 56.287 -0.022 0.000 0.928 23 K CB -0.294 32.157 32.500 -0.082 0.000 0.716 23 K HN 0.581 nan 8.250 nan 0.000 0.446 24 D N 0.689 121.059 120.400 -0.050 0.000 2.123 24 D HA -0.079 4.560 4.640 -0.001 0.000 0.200 24 D C 0.020 176.299 176.300 -0.034 0.000 0.976 24 D CA 1.064 55.035 54.000 -0.050 0.000 0.831 24 D CB 0.045 40.822 40.800 -0.039 0.000 0.974 24 D HN 0.220 nan 8.370 nan 0.000 0.469 25 D N 1.151 121.536 120.400 -0.025 0.000 2.483 25 D HA 0.243 4.882 4.640 -0.001 0.000 0.281 25 D C -2.395 173.896 176.300 -0.015 0.000 1.174 25 D CA -1.340 52.653 54.000 -0.012 0.000 0.938 25 D CB 1.616 42.419 40.800 0.006 0.000 1.002 25 D HN 0.076 nan 8.370 nan 0.000 0.501 26 P HA 0.298 nan 4.420 nan 0.000 0.274 26 P C -0.560 176.728 177.300 -0.021 0.000 1.256 26 P CA -0.757 62.334 63.100 -0.015 0.000 0.795 26 P CB 1.019 32.724 31.700 0.009 0.000 1.038 27 L N 0.012 121.217 121.223 -0.030 0.000 2.445 27 L HA 0.562 4.901 4.340 -0.001 0.000 0.262 27 L C -1.154 175.733 176.870 0.029 0.000 0.974 27 L CA -0.043 54.784 54.840 -0.022 0.000 0.822 27 L CB 2.033 44.026 42.059 -0.109 0.000 1.339 27 L HN 0.228 nan 8.230 nan 0.000 0.409 28 T N 3.674 118.272 114.554 0.072 0.000 2.786 28 T HA 0.644 4.994 4.350 -0.001 0.000 0.283 28 T C -0.844 173.951 174.700 0.158 0.000 0.992 28 T CA -0.356 61.801 62.100 0.094 0.000 0.954 28 T CB 1.343 70.252 68.868 0.069 0.000 0.934 28 T HN 0.361 nan 8.240 nan 0.000 0.440 29 V N 3.878 123.889 119.914 0.162 0.000 2.435 29 V HA 0.475 4.595 4.120 -0.001 0.000 0.290 29 V C 0.279 176.462 176.094 0.149 0.000 1.030 29 V CA -0.661 61.770 62.300 0.217 0.000 0.881 29 V CB 1.818 33.763 31.823 0.203 0.000 0.983 29 V HN 0.941 nan 8.190 nan 0.000 0.445 30 T N 6.498 121.136 114.554 0.140 0.000 2.788 30 T HA 0.562 4.911 4.350 -0.001 0.000 0.296 30 T C -0.479 174.233 174.700 0.020 0.000 1.009 30 T CA -0.359 61.781 62.100 0.066 0.000 0.949 30 T CB 0.869 69.761 68.868 0.040 0.000 0.946 30 T HN 0.178 nan 8.240 nan 0.000 0.453 31 L N 2.870 124.084 121.223 -0.014 0.000 2.343 31 L HA 0.821 5.161 4.340 -0.001 0.000 0.275 31 L C 0.695 177.471 176.870 -0.158 0.000 1.056 31 L CA 0.014 54.774 54.840 -0.133 0.000 0.804 31 L CB 1.393 43.387 42.059 -0.108 0.000 1.203 31 L HN 0.845 nan 8.230 nan 0.000 0.440 32 G N 1.902 110.502 108.800 -0.334 0.000 2.734 32 G HA2 0.540 4.500 3.960 -0.001 0.000 0.293 32 G HA3 0.540 4.500 3.960 -0.001 0.000 0.293 32 G C -1.681 172.949 174.900 -0.450 0.000 1.422 32 G CA -0.319 44.651 45.100 -0.216 0.000 1.177 32 G HN 0.153 nan 8.290 nan 0.000 0.565 33 F N 0.994 120.838 119.950 -0.178 0.000 2.422 33 F HA 0.620 5.146 4.527 -0.000 0.000 0.333 33 F C 0.687 176.427 175.800 -0.099 0.000 1.095 33 F CA -0.490 57.386 58.000 -0.207 0.000 1.038 33 F CB 2.813 41.592 39.000 -0.368 0.000 1.156 33 F HN 0.227 nan 8.300 nan 0.000 0.483 34 T N 4.675 119.302 114.554 0.122 0.000 2.864 34 T HA 0.336 4.685 4.350 -0.001 0.000 0.310 34 T C -0.881 173.932 174.700 0.188 0.000 1.040 34 T CA -0.431 61.739 62.100 0.118 0.000 0.977 34 T CB 0.731 69.638 68.868 0.065 0.000 0.976 34 T HN 0.298 nan 8.240 nan 0.000 0.459 35 L N 3.955 125.298 121.223 0.199 0.000 2.313 35 L HA 0.356 4.695 4.340 -0.001 0.000 0.282 35 L C 1.132 178.186 176.870 0.306 0.000 1.092 35 L CA 0.482 55.485 54.840 0.271 0.000 0.831 35 L CB 0.746 42.957 42.059 0.253 0.000 1.159 35 L HN 0.648 nan 8.230 nan 0.000 0.442 36 Q N 1.797 121.692 119.800 0.158 0.000 2.287 36 Q HA 0.147 4.487 4.340 -0.001 0.000 0.201 36 Q C -0.447 175.324 176.000 -0.382 0.000 0.946 36 Q CA 0.572 56.356 55.803 -0.031 0.000 0.868 36 Q CB 0.713 29.425 28.738 -0.045 0.000 0.967 36 Q HN 0.720 nan 8.270 nan 0.000 0.516 37 D N -1.016 119.235 120.400 -0.247 0.000 2.769 37 D HA 0.256 4.896 4.640 -0.001 0.000 0.219 37 D C -1.532 174.758 176.300 -0.017 0.000 1.245 37 D CA -0.404 53.395 54.000 -0.335 0.000 0.801 37 D CB 1.478 42.175 40.800 -0.172 0.000 1.598 37 D HN -0.037 nan 8.370 nan 0.000 0.485 38 I N 4.139 124.762 120.570 0.089 0.000 2.281 38 I HA 0.133 4.303 4.170 -0.001 0.000 0.293 38 I C 1.309 177.479 176.117 0.088 0.000 1.085 38 I CA -0.491 60.828 61.300 0.031 0.000 1.257 38 I CB 1.343 39.253 38.000 -0.149 0.000 1.430 38 I HN 0.287 nan 8.210 nan 0.000 0.489 39 V N 5.349 125.297 119.914 0.056 0.000 2.379 39 V HA -0.038 4.082 4.120 -0.001 0.000 0.243 39 V C 0.793 176.966 176.094 0.132 0.000 1.035 39 V CA 1.296 63.654 62.300 0.096 0.000 1.035 39 V CB -0.293 31.559 31.823 0.047 0.000 0.673 39 V HN 0.728 nan 8.190 nan 0.000 0.457 40 K N -0.492 119.942 120.400 0.057 0.000 2.502 40 K HA 0.625 4.944 4.320 -0.001 0.000 0.257 40 K C -2.077 174.510 176.600 -0.021 0.000 0.938 40 K CA -0.473 55.857 56.287 0.071 0.000 0.819 40 K CB 2.810 35.341 32.500 0.052 0.000 1.333 40 K HN -0.092 nan 8.250 nan 0.000 0.434 41 V N 2.918 122.850 119.914 0.030 0.000 2.525 41 V HA 0.244 4.364 4.120 -0.001 0.000 0.299 41 V C -1.430 174.685 176.094 0.034 0.000 1.034 41 V CA -0.703 61.588 62.300 -0.015 0.000 0.863 41 V CB 1.713 33.527 31.823 -0.014 0.000 0.999 41 V HN 0.829 nan 8.190 nan 0.000 0.423 42 D N 3.086 123.482 120.400 -0.007 0.000 2.477 42 D HA 0.186 4.826 4.640 -0.001 0.000 0.239 42 D C 1.260 177.558 176.300 -0.004 0.000 1.102 42 D CA 0.001 54.002 54.000 0.003 0.000 0.901 42 D CB 1.591 42.385 40.800 -0.009 0.000 1.026 42 D HN 0.556 nan 8.370 nan 0.000 0.515 43 S N 1.231 116.938 115.700 0.013 0.000 2.547 43 S HA -0.149 4.321 4.470 -0.001 0.000 0.235 43 S C 1.623 176.222 174.600 -0.001 0.000 0.980 43 S CA 0.872 59.076 58.200 0.006 0.000 0.941 43 S CB -0.185 63.026 63.200 0.018 0.000 0.763 43 S HN 0.322 nan 8.310 nan 0.000 0.532 44 S N 0.864 116.564 115.700 -0.000 0.000 2.524 44 S HA 0.054 4.524 4.470 -0.001 0.000 0.216 44 S C 1.491 176.087 174.600 -0.007 0.000 0.987 44 S CA 0.573 58.773 58.200 -0.002 0.000 0.909 44 S CB -0.327 62.875 63.200 0.003 0.000 0.781 44 S HN 0.743 nan 8.310 nan 0.000 0.521 45 T N -2.365 112.180 114.554 -0.014 0.000 3.041 45 T HA 0.287 4.637 4.350 -0.001 0.000 0.276 45 T C 0.183 174.864 174.700 -0.033 0.000 0.948 45 T CA -0.022 62.066 62.100 -0.019 0.000 0.885 45 T CB -0.331 68.526 68.868 -0.017 0.000 1.175 45 T HN 0.225 nan 8.240 nan 0.000 0.529 46 N N 1.960 120.635 118.700 -0.042 0.000 2.735 46 N HA -0.128 4.612 4.740 -0.001 0.000 0.248 46 N C -0.832 174.609 175.510 -0.114 0.000 1.083 46 N CA 0.879 53.889 53.050 -0.067 0.000 0.703 46 N CB -1.368 37.088 38.487 -0.051 0.000 1.005 46 N HN 0.752 nan 8.380 nan 0.000 0.550 47 E N 0.004 120.138 120.200 -0.110 0.000 2.249 47 E HA 0.560 4.910 4.350 -0.001 0.000 0.280 47 E C -0.191 176.281 176.600 -0.214 0.000 1.016 47 E CA -0.545 55.761 56.400 -0.157 0.000 0.830 47 E CB 1.980 31.632 29.700 -0.080 0.000 1.081 47 E HN -0.064 nan 8.360 nan 0.000 0.395 48 V N 2.903 122.581 119.914 -0.392 0.000 2.709 48 V HA 0.196 4.316 4.120 -0.001 0.000 0.308 48 V C -1.202 174.778 176.094 -0.189 0.000 1.062 48 V CA -0.887 61.197 62.300 -0.360 0.000 0.901 48 V CB 2.274 33.779 31.823 -0.530 0.000 1.003 48 V HN 0.646 nan 8.190 nan 0.000 0.425 49 D N 4.417 124.794 120.400 -0.039 0.000 2.303 49 D HA 0.610 5.249 4.640 -0.001 0.000 0.236 49 D C -0.530 175.847 176.300 0.129 0.000 1.068 49 D CA -0.096 53.954 54.000 0.083 0.000 0.830 49 D CB 1.449 42.273 40.800 0.040 0.000 1.109 49 D HN 0.283 nan 8.370 nan 0.000 0.496 50 L N 1.509 122.881 121.223 0.249 0.000 2.334 50 L HA 0.661 5.001 4.340 -0.001 0.000 0.272 50 L C -0.492 176.462 176.870 0.139 0.000 1.020 50 L CA -1.226 53.752 54.840 0.231 0.000 0.812 50 L CB 1.725 43.998 42.059 0.357 0.000 1.264 50 L HN 0.046 nan 8.230 nan 0.000 0.439 51 V N 2.639 122.605 119.914 0.086 0.000 2.376 51 V HA 0.434 4.554 4.120 -0.001 0.000 0.287 51 V C -1.132 174.979 176.094 0.027 0.000 1.015 51 V CA -0.500 61.768 62.300 -0.054 0.000 0.834 51 V CB 1.193 32.969 31.823 -0.078 0.000 1.001 51 V HN 0.630 nan 8.190 nan 0.000 0.428 52 Y N 2.428 122.742 120.300 0.024 0.000 2.562 52 Y HA 0.794 5.344 4.550 -0.001 0.000 0.345 52 Y C -0.396 175.500 175.900 -0.005 0.000 1.045 52 Y CA -1.602 56.518 58.100 0.034 0.000 1.028 52 Y CB 0.815 39.330 38.460 0.092 0.000 1.297 52 Y HN 0.382 nan 8.280 nan 0.000 0.463 53 C N 2.095 121.493 119.300 0.163 0.000 2.388 53 C HA 0.484 4.944 4.460 -0.001 0.000 0.362 53 C C 0.072 175.122 174.990 0.099 0.000 1.266 53 C CA -0.467 58.577 59.018 0.044 0.000 2.028 53 C CB 0.156 27.874 27.740 -0.036 0.000 2.440 53 C HN 0.872 nan 8.230 nan 0.000 0.547 54 E N 2.568 122.749 120.200 -0.031 0.000 2.114 54 E HA 0.197 4.546 4.350 -0.001 0.000 0.266 54 E C -0.643 175.748 176.600 -0.347 0.000 0.896 54 E CA -0.144 56.061 56.400 -0.326 0.000 0.750 54 E CB 0.688 30.227 29.700 -0.268 0.000 1.121 54 E HN 0.772 nan 8.360 nan 0.000 0.413 55 Q N 4.234 123.814 119.800 -0.367 0.000 2.314 55 Q HA 0.134 4.474 4.340 -0.001 0.000 0.257 55 Q C -0.921 174.969 176.000 -0.182 0.000 0.975 55 Q CA -0.231 55.429 55.803 -0.238 0.000 0.933 55 Q CB 0.908 29.537 28.738 -0.182 0.000 1.195 55 Q HN 0.558 nan 8.270 nan 0.000 0.426 56 Q N 3.430 123.202 119.800 -0.047 0.000 2.282 56 Q HA 0.529 4.869 4.340 -0.001 0.000 0.260 56 Q C -1.031 175.064 176.000 0.159 0.000 0.964 56 Q CA -0.591 55.296 55.803 0.140 0.000 0.880 56 Q CB 2.448 31.410 28.738 0.374 0.000 1.286 56 Q HN 0.462 nan 8.270 nan 0.000 0.445 57 R N 2.240 122.855 120.500 0.192 0.000 2.564 57 R HA 0.554 4.893 4.340 -0.001 0.000 0.284 57 R C -2.036 174.413 176.300 0.248 0.000 1.031 57 R CA -0.449 55.677 56.100 0.044 0.000 0.904 57 R CB 1.275 31.541 30.300 -0.057 0.000 1.199 57 R HN 0.737 nan 8.270 nan 0.000 0.443 58 W N 2.375 123.699 121.300 0.041 0.000 3.042 58 W HA 0.561 5.221 4.660 -0.000 0.000 0.342 58 W C -1.845 174.671 176.519 -0.005 0.000 1.240 58 W CA -1.132 56.237 57.345 0.040 0.000 1.166 58 W CB 0.950 30.485 29.460 0.124 0.000 1.469 58 W HN 0.439 nan 8.180 nan 0.000 0.579 59 K N 2.227 122.712 120.400 0.141 0.000 2.426 59 K HA 0.593 4.913 4.320 -0.001 0.000 0.254 59 K C -1.766 174.852 176.600 0.030 0.000 0.936 59 K CA -0.586 55.696 56.287 -0.008 0.000 0.801 59 K CB 1.347 33.813 32.500 -0.055 0.000 1.139 59 K HN 0.772 nan 8.250 nan 0.000 0.424 60 L N 4.294 125.510 121.223 -0.011 0.000 2.307 60 L HA 0.296 4.636 4.340 -0.001 0.000 0.284 60 L C 0.993 177.819 176.870 -0.072 0.000 1.023 60 L CA -0.954 53.817 54.840 -0.114 0.000 0.810 60 L CB 1.498 43.450 42.059 -0.178 0.000 1.231 60 L HN 0.747 nan 8.230 nan 0.000 0.423 61 N N 0.817 119.476 118.700 -0.069 0.000 2.166 61 N HA -0.151 4.588 4.740 -0.001 0.000 0.186 61 N C 1.790 177.310 175.510 0.016 0.000 1.019 61 N CA 1.551 54.590 53.050 -0.019 0.000 0.856 61 N CB 0.020 38.505 38.487 -0.004 0.000 0.993 61 N HN 0.716 nan 8.380 nan 0.000 0.426 62 S N -0.183 115.524 115.700 0.011 0.000 2.595 62 S HA 0.020 4.490 4.470 -0.001 0.000 0.235 62 S C 1.424 176.086 174.600 0.103 0.000 0.974 62 S CA 0.428 58.668 58.200 0.067 0.000 0.942 62 S CB -0.270 62.987 63.200 0.095 0.000 0.766 62 S HN 0.268 nan 8.310 nan 0.000 0.536 63 L N 0.131 121.416 121.223 0.105 0.000 2.808 63 L HA 0.420 4.760 4.340 -0.001 0.000 0.246 63 L C 0.455 177.488 176.870 0.272 0.000 1.153 63 L CA -0.203 54.752 54.840 0.192 0.000 0.956 63 L CB 0.043 42.217 42.059 0.191 0.000 1.270 63 L HN 0.309 nan 8.230 nan 0.000 0.528 64 M N 0.262 119.962 119.600 0.166 0.000 2.228 64 M HA 0.215 4.695 4.480 -0.001 0.000 0.326 64 M C -0.674 175.819 176.300 0.322 0.000 1.122 64 M CA 0.329 55.700 55.300 0.119 0.000 1.161 64 M CB 0.737 33.356 32.600 0.033 0.000 1.437 64 M HN 0.140 nan 8.290 nan 0.000 0.465 65 W N 0.571 121.911 121.300 0.068 0.000 3.161 65 W HA 0.428 5.088 4.660 -0.001 0.000 0.314 65 W C -2.139 174.462 176.519 0.137 0.000 1.245 65 W CA -1.002 56.396 57.345 0.088 0.000 1.191 65 W CB 0.397 29.840 29.460 -0.028 0.000 1.392 65 W HN 0.441 nan 8.180 nan 0.000 0.568 66 D N 2.855 123.481 120.400 0.375 0.000 2.313 66 D HA 0.361 5.000 4.640 -0.001 0.000 0.239 66 D C -1.502 175.020 176.300 0.370 0.000 1.142 66 D CA -2.443 51.678 54.000 0.202 0.000 0.847 66 D CB 2.035 42.924 40.800 0.148 0.000 1.082 66 D HN 0.100 nan 8.370 nan 0.000 0.480 67 P HA -0.111 nan 4.420 nan 0.000 0.219 67 P C 0.879 178.284 177.300 0.175 0.000 1.146 67 P CA 0.751 63.983 63.100 0.219 0.000 0.808 67 P CB 0.335 31.987 31.700 -0.080 0.000 0.779 68 N N -0.326 118.427 118.700 0.087 0.000 2.244 68 N HA -0.130 4.610 4.740 -0.001 0.000 0.183 68 N C 1.447 176.972 175.510 0.024 0.000 1.016 68 N CA 1.067 54.142 53.050 0.043 0.000 0.866 68 N CB -0.468 38.025 38.487 0.010 0.000 0.980 68 N HN 0.360 nan 8.380 nan 0.000 0.430 69 E N -0.838 119.383 120.200 0.035 0.000 2.427 69 E HA -0.053 4.297 4.350 -0.001 0.000 0.196 69 E C -0.144 176.214 176.600 -0.403 0.000 1.028 69 E CA 0.460 56.755 56.400 -0.176 0.000 0.864 69 E CB 0.148 29.717 29.700 -0.218 0.000 0.813 69 E HN 0.440 nan 8.360 nan 0.000 0.514 70 Y N -0.369 119.965 120.300 0.057 0.000 2.577 70 Y HA 0.298 4.848 4.550 -0.000 0.000 0.307 70 Y C 0.688 176.599 175.900 0.018 0.000 0.940 70 Y CA -0.347 57.755 58.100 0.004 0.000 1.132 70 Y CB 1.286 39.708 38.460 -0.064 0.000 1.184 70 Y HN -0.011 nan 8.280 nan 0.000 0.611 71 G N 1.467 110.329 108.800 0.103 0.000 2.295 71 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.287 71 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.287 71 G C 0.401 175.358 174.900 0.095 0.000 1.055 71 G CA 0.474 45.619 45.100 0.075 0.000 0.922 71 G HN 0.617 nan 8.290 nan 0.000 0.503 72 N N -2.040 116.722 118.700 0.103 0.000 2.708 72 N HA -0.191 4.548 4.740 -0.001 0.000 0.251 72 N C 0.660 176.243 175.510 0.122 0.000 1.123 72 N CA 1.602 54.702 53.050 0.083 0.000 0.739 72 N CB -1.059 37.455 38.487 0.046 0.000 1.113 72 N HN 0.789 nan 8.380 nan 0.000 0.561 73 I N 1.090 121.787 120.570 0.212 0.000 2.471 73 I HA 0.001 4.170 4.170 -0.001 0.000 0.286 73 I C 1.939 178.293 176.117 0.394 0.000 1.079 73 I CA 0.366 61.835 61.300 0.280 0.000 1.398 73 I CB 1.023 39.191 38.000 0.280 0.000 1.403 73 I HN 0.148 nan 8.210 nan 0.000 0.530 74 T N 0.423 115.163 114.554 0.310 0.000 3.023 74 T HA 0.162 4.512 4.350 -0.001 0.000 0.249 74 T C -0.081 174.870 174.700 0.419 0.000 1.050 74 T CA 0.073 62.349 62.100 0.294 0.000 1.088 74 T CB -0.003 68.976 68.868 0.184 0.000 0.946 74 T HN 0.726 nan 8.240 nan 0.000 0.480 75 D N 0.514 121.185 120.400 0.451 0.000 2.685 75 D HA 0.481 5.121 4.640 -0.001 0.000 0.236 75 D C -1.014 175.506 176.300 0.368 0.000 1.233 75 D CA -1.090 53.151 54.000 0.403 0.000 0.760 75 D CB 0.390 41.264 40.800 0.123 0.000 1.410 75 D HN 0.314 nan 8.370 nan 0.000 0.439 76 F N -1.919 118.139 119.950 0.180 0.000 2.620 76 F HA 0.834 5.361 4.527 -0.000 0.000 0.320 76 F C -0.493 175.356 175.800 0.081 0.000 1.069 76 F CA -1.252 56.798 58.000 0.083 0.000 0.953 76 F CB 1.264 40.267 39.000 0.005 0.000 1.322 76 F HN 0.107 nan 8.300 nan 0.000 0.479 77 R N 0.761 121.380 120.500 0.200 0.000 2.486 77 R HA 0.748 5.087 4.340 -0.001 0.000 0.286 77 R C -0.692 175.769 176.300 0.269 0.000 0.999 77 R CA -0.632 55.534 56.100 0.111 0.000 0.993 77 R CB 1.287 31.643 30.300 0.095 0.000 1.084 77 R HN 0.958 nan 8.270 nan 0.000 0.487 78 T N -0.832 113.830 114.554 0.181 0.000 2.802 78 T HA 0.166 4.516 4.350 -0.001 0.000 0.311 78 T C -0.964 173.792 174.700 0.093 0.000 1.405 78 T CA -0.446 61.787 62.100 0.222 0.000 1.016 78 T CB 1.486 70.621 68.868 0.445 0.000 1.352 78 T HN 0.525 nan 8.240 nan 0.000 0.498 79 S N 1.210 116.939 115.700 0.047 0.000 2.549 79 S HA 0.416 4.886 4.470 -0.001 0.000 0.283 79 S C 1.642 176.196 174.600 -0.076 0.000 1.320 79 S CA 0.231 58.427 58.200 -0.007 0.000 1.058 79 S CB 0.367 63.554 63.200 -0.022 0.000 0.882 79 S HN 0.917 nan 8.310 nan 0.000 0.498 80 A N 4.293 127.042 122.820 -0.119 0.000 2.186 80 A HA 0.102 4.421 4.320 -0.001 0.000 0.219 80 A C 2.080 179.539 177.584 -0.208 0.000 1.159 80 A CA 1.613 53.479 52.037 -0.284 0.000 0.680 80 A CB -0.854 17.836 19.000 -0.516 0.000 0.787 80 A HN 1.164 nan 8.150 nan 0.000 0.467 81 A N -0.715 122.021 122.820 -0.140 0.000 2.178 81 A HA 0.085 4.404 4.320 -0.001 0.000 0.211 81 A C 1.296 178.791 177.584 -0.148 0.000 1.157 81 A CA 0.998 52.963 52.037 -0.120 0.000 0.780 81 A CB -0.132 18.819 19.000 -0.082 0.000 0.828 81 A HN 0.359 nan 8.150 nan 0.000 0.476 82 D N 0.005 120.277 120.400 -0.212 0.000 2.363 82 D HA 0.126 4.766 4.640 -0.001 0.000 0.220 82 D C 0.765 176.793 176.300 -0.453 0.000 0.994 82 D CA 0.750 54.503 54.000 -0.412 0.000 0.890 82 D CB 0.071 40.517 40.800 -0.589 0.000 0.906 82 D HN 0.734 nan 8.370 nan 0.000 0.530 83 I N -5.033 115.426 120.570 -0.186 0.000 3.174 83 I HA 0.497 4.667 4.170 -0.001 0.000 0.313 83 I C -1.009 175.185 176.117 0.128 0.000 1.155 83 I CA -1.536 59.778 61.300 0.024 0.000 0.977 83 I CB 1.821 39.909 38.000 0.147 0.000 1.248 83 I HN -0.234 nan 8.210 nan 0.000 0.453 84 W N 3.350 124.708 121.300 0.098 0.000 2.218 84 W HA 0.588 5.247 4.660 -0.001 0.000 0.326 84 W C -0.633 175.844 176.519 -0.069 0.000 1.276 84 W CA 0.567 57.947 57.345 0.058 0.000 1.210 84 W CB 1.057 30.639 29.460 0.203 0.000 1.143 84 W HN 0.739 nan 8.180 nan 0.000 0.563 85 T N 4.238 118.103 114.554 -1.148 0.000 2.893 85 T HA 0.515 4.865 4.350 -0.001 0.000 0.293 85 T C -2.744 170.775 174.700 -1.968 0.000 1.027 85 T CA -2.259 59.025 62.100 -1.361 0.000 0.988 85 T CB 1.560 70.027 68.868 -0.669 0.000 1.043 85 T HN 0.187 nan 8.240 nan 0.000 0.461 86 P HA 0.214 nan 4.420 nan 0.000 0.276 86 P C 0.085 177.152 177.300 -0.388 0.000 1.230 86 P CA -0.329 62.213 63.100 -0.930 0.000 0.776 86 P CB 0.402 31.830 31.700 -0.453 0.000 0.888 87 D N 3.349 123.684 120.400 -0.108 0.000 3.008 87 D HA -0.003 4.637 4.640 -0.001 0.000 0.242 87 D C 0.070 176.471 176.300 0.169 0.000 1.222 87 D CA -0.077 53.953 54.000 0.049 0.000 0.883 87 D CB -0.489 40.410 40.800 0.165 0.000 1.110 87 D HN 0.095 nan 8.370 nan 0.000 0.455 88 I N 1.207 121.856 120.570 0.132 0.000 2.662 88 I HA 0.050 4.220 4.170 -0.001 0.000 0.285 88 I C 0.618 176.901 176.117 0.277 0.000 1.161 88 I CA 0.528 61.959 61.300 0.219 0.000 1.415 88 I CB -0.089 38.014 38.000 0.172 0.000 1.385 88 I HN 0.011 nan 8.210 nan 0.000 0.552 89 T N 5.025 119.795 114.554 0.360 0.000 2.916 89 T HA 0.632 4.982 4.350 -0.001 0.000 0.305 89 T C -0.259 174.597 174.700 0.260 0.000 1.119 89 T CA -0.581 61.724 62.100 0.341 0.000 1.008 89 T CB 2.161 71.252 68.868 0.371 0.000 1.129 89 T HN 0.677 nan 8.240 nan 0.000 0.480 90 A N 1.483 124.362 122.820 0.099 0.000 2.328 90 A HA 0.589 4.909 4.320 -0.001 0.000 0.284 90 A C 0.159 177.814 177.584 0.118 0.000 1.160 90 A CA -0.286 51.570 52.037 -0.302 0.000 0.818 90 A CB 0.108 18.858 19.000 -0.418 0.000 1.087 90 A HN 0.871 nan 8.150 nan 0.000 0.504 91 Y N 1.530 121.764 120.300 -0.111 0.000 2.269 91 Y HA -0.057 4.493 4.550 -0.000 0.000 0.294 91 Y C 2.352 178.281 175.900 0.049 0.000 1.120 91 Y CA 1.304 59.446 58.100 0.071 0.000 1.159 91 Y CB -0.779 37.713 38.460 0.053 0.000 1.024 91 Y HN 0.670 nan 8.280 nan 0.000 0.532 92 S N 0.167 115.956 115.700 0.148 0.000 2.679 92 S HA 0.110 4.580 4.470 -0.001 0.000 0.233 92 S C 0.558 175.241 174.600 0.138 0.000 0.951 92 S CA -0.326 57.955 58.200 0.136 0.000 0.973 92 S CB -1.086 62.202 63.200 0.146 0.000 0.778 92 S HN 0.264 nan 8.310 nan 0.000 0.477 93 S N 1.621 117.384 115.700 0.105 0.000 2.568 93 S HA 0.255 4.725 4.470 -0.001 0.000 0.282 93 S C 0.962 175.610 174.600 0.081 0.000 1.338 93 S CA 0.106 58.369 58.200 0.105 0.000 1.045 93 S CB 0.807 64.046 63.200 0.065 0.000 0.873 93 S HN 0.569 nan 8.310 nan 0.000 0.516 94 T N -0.931 113.666 114.554 0.072 0.000 3.043 94 T HA 0.394 4.744 4.350 -0.001 0.000 0.272 94 T C 0.279 174.995 174.700 0.026 0.000 0.990 94 T CA -0.537 61.587 62.100 0.040 0.000 0.897 94 T CB -0.093 68.790 68.868 0.025 0.000 1.111 94 T HN 0.674 nan 8.240 nan 0.000 0.529 95 R N 1.072 121.591 120.500 0.033 0.000 2.643 95 R HA 0.510 4.850 4.340 -0.001 0.000 0.269 95 R C -3.198 173.112 176.300 0.017 0.000 1.037 95 R CA -1.902 54.210 56.100 0.019 0.000 0.894 95 R CB 1.511 31.823 30.300 0.020 0.000 1.238 95 R HN 0.029 nan 8.270 nan 0.000 0.459 96 P HA -0.072 nan 4.420 nan 0.000 0.260 96 P C -0.306 176.999 177.300 0.008 0.000 1.185 96 P CA -0.145 62.951 63.100 -0.007 0.000 0.763 96 P CB 0.445 32.135 31.700 -0.017 0.000 0.776 97 V N 4.673 124.599 119.914 0.020 0.000 2.617 97 V HA -0.054 4.066 4.120 -0.001 0.000 0.304 97 V C -0.003 176.093 176.094 0.003 0.000 1.040 97 V CA 0.370 62.689 62.300 0.032 0.000 1.149 97 V CB -0.121 31.740 31.823 0.064 0.000 0.914 97 V HN 0.443 nan 8.190 nan 0.000 0.487 98 Q N 5.111 124.903 119.800 -0.014 0.000 2.256 98 Q HA 0.503 4.843 4.340 -0.001 0.000 0.254 98 Q C -0.692 175.279 176.000 -0.049 0.000 0.916 98 Q CA -0.719 55.068 55.803 -0.028 0.000 0.932 98 Q CB 2.049 30.769 28.738 -0.030 0.000 1.207 98 Q HN 0.719 nan 8.270 nan 0.000 0.426 99 V N 3.862 123.753 119.914 -0.038 0.000 2.465 99 V HA 0.042 4.161 4.120 -0.001 0.000 0.279 99 V C 0.368 176.428 176.094 -0.057 0.000 1.045 99 V CA -0.153 62.119 62.300 -0.047 0.000 0.938 99 V CB 1.217 33.031 31.823 -0.015 0.000 0.986 99 V HN 0.721 nan 8.190 nan 0.000 0.467 100 L N 3.831 125.005 121.223 -0.083 0.000 2.638 100 L HA 0.267 4.607 4.340 -0.001 0.000 0.232 100 L C 1.081 177.909 176.870 -0.070 0.000 1.099 100 L CA 0.812 55.603 54.840 -0.081 0.000 0.883 100 L CB 0.106 42.100 42.059 -0.109 0.000 1.136 100 L HN 0.835 nan 8.230 nan 0.000 0.492 101 S N -1.860 113.798 115.700 -0.069 0.000 2.715 101 S HA 0.793 5.262 4.470 -0.001 0.000 0.307 101 S C -2.739 171.848 174.600 -0.022 0.000 1.119 101 S CA -1.296 56.870 58.200 -0.057 0.000 0.937 101 S CB 1.319 64.466 63.200 -0.088 0.000 1.150 101 S HN -0.156 nan 8.310 nan 0.000 0.521 102 P HA 0.223 nan 4.420 nan 0.000 0.269 102 P C -0.679 176.683 177.300 0.103 0.000 1.209 102 P CA -0.184 62.939 63.100 0.038 0.000 0.776 102 P CB 0.228 31.949 31.700 0.035 0.000 0.876 103 Q N 2.178 122.063 119.800 0.142 0.000 3.247 103 Q HA 0.289 4.629 4.340 -0.001 0.000 0.326 103 Q C -0.208 175.935 176.000 0.239 0.000 1.402 103 Q CA 0.287 56.249 55.803 0.265 0.000 0.994 103 Q CB -0.408 28.415 28.738 0.143 0.000 1.647 103 Q HN 0.477 nan 8.270 nan 0.000 0.523 104 I N 0.098 120.859 120.570 0.318 0.000 2.545 104 I HA 0.638 4.807 4.170 -0.001 0.000 0.292 104 I C -0.272 176.023 176.117 0.296 0.000 1.040 104 I CA -0.999 60.422 61.300 0.203 0.000 1.068 104 I CB 2.050 40.122 38.000 0.121 0.000 1.251 104 I HN 0.148 nan 8.210 nan 0.000 0.424 105 A N 5.338 128.256 122.820 0.163 0.000 2.344 105 A HA 0.906 5.225 4.320 -0.001 0.000 0.307 105 A C -1.048 176.532 177.584 -0.007 0.000 1.151 105 A CA -0.585 51.539 52.037 0.145 0.000 0.842 105 A CB 1.812 20.826 19.000 0.023 0.000 1.350 105 A HN 0.400 nan 8.150 nan 0.000 0.459 106 V N 1.125 120.987 119.914 -0.087 0.000 2.349 106 V HA 0.366 4.486 4.120 -0.001 0.000 0.284 106 V C -0.567 175.355 176.094 -0.286 0.000 1.014 106 V CA -0.475 61.720 62.300 -0.176 0.000 0.826 106 V CB 1.081 32.834 31.823 -0.117 0.000 1.009 106 V HN 0.598 nan 8.190 nan 0.000 0.431 107 V N 4.461 124.088 119.914 -0.478 0.000 2.465 107 V HA 0.511 4.630 4.120 -0.001 0.000 0.279 107 V C 0.519 176.461 176.094 -0.254 0.000 1.045 107 V CA -0.018 62.021 62.300 -0.435 0.000 0.938 107 V CB 1.682 33.167 31.823 -0.564 0.000 0.986 107 V HN 0.927 nan 8.190 nan 0.000 0.467 108 T N 3.009 117.461 114.554 -0.171 0.000 2.932 108 T HA 0.333 4.683 4.350 -0.001 0.000 0.289 108 T C 1.173 175.532 174.700 -0.568 0.000 1.039 108 T CA -0.312 61.655 62.100 -0.221 0.000 1.024 108 T CB 1.209 69.909 68.868 -0.281 0.000 1.090 108 T HN 0.885 nan 8.240 nan 0.000 0.496 109 H N 1.454 119.974 119.070 -0.916 0.000 2.456 109 H HA -0.104 4.451 4.556 -0.000 0.000 0.296 109 H C 1.102 175.912 175.328 -0.862 0.000 1.079 109 H CA 1.754 56.765 56.048 -1.728 0.000 1.322 109 H CB -0.275 28.593 29.762 -1.490 0.000 1.388 109 H HN 0.647 nan 8.280 nan 0.000 0.538 110 D N 0.342 120.165 120.400 -0.961 0.000 2.378 110 D HA 0.026 4.665 4.640 -0.001 0.000 0.227 110 D C 1.582 177.693 176.300 -0.316 0.000 1.012 110 D CA 0.951 54.632 54.000 -0.532 0.000 0.905 110 D CB -0.643 39.861 40.800 -0.494 0.000 0.895 110 D HN 0.654 nan 8.370 nan 0.000 0.532 111 G N 0.043 108.660 108.800 -0.305 0.000 2.141 111 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.231 111 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.231 111 G C 0.252 175.050 174.900 -0.170 0.000 0.984 111 G CA 0.330 45.345 45.100 -0.142 0.000 0.660 111 G HN 0.835 nan 8.290 nan 0.000 0.525 112 S N -0.771 114.780 115.700 -0.248 0.000 2.562 112 S HA 0.759 5.228 4.470 -0.001 0.000 0.275 112 S C -0.036 174.342 174.600 -0.370 0.000 1.281 112 S CA -0.252 57.775 58.200 -0.289 0.000 1.045 112 S CB 2.682 65.725 63.200 -0.262 0.000 0.962 112 S HN 1.085 nan 8.310 nan 0.000 0.503 113 V N 3.983 123.539 119.914 -0.597 0.000 2.540 113 V HA 0.533 4.653 4.120 -0.001 0.000 0.302 113 V C -0.319 175.342 176.094 -0.721 0.000 1.035 113 V CA -0.685 61.172 62.300 -0.738 0.000 0.873 113 V CB 1.607 32.724 31.823 -1.175 0.000 0.992 113 V HN 1.042 nan 8.190 nan 0.000 0.428 114 M N 5.516 124.864 119.600 -0.419 0.000 2.311 114 M HA 0.709 5.189 4.480 -0.001 0.000 0.325 114 M C -2.119 174.143 176.300 -0.064 0.000 1.061 114 M CA -0.560 54.591 55.300 -0.248 0.000 0.957 114 M CB 1.659 34.160 32.600 -0.165 0.000 1.646 114 M HN 0.660 nan 8.290 nan 0.000 0.434 115 F N 7.007 126.854 119.950 -0.171 0.000 2.585 115 F HA 0.573 5.099 4.527 -0.001 0.000 0.319 115 F C -1.783 174.001 175.800 -0.026 0.000 1.165 115 F CA -1.017 56.951 58.000 -0.053 0.000 0.949 115 F CB 1.282 40.330 39.000 0.080 0.000 1.218 115 F HN 0.479 nan 8.300 nan 0.000 0.453 116 I N 8.129 128.359 120.570 -0.567 0.000 2.750 116 I HA 0.259 4.429 4.170 -0.001 0.000 0.279 116 I C -2.596 173.186 176.117 -0.558 0.000 1.206 116 I CA -1.559 59.453 61.300 -0.480 0.000 1.101 116 I CB 0.983 38.838 38.000 -0.241 0.000 1.431 116 I HN 0.296 nan 8.210 nan 0.000 0.551 117 P HA 0.280 nan 4.420 nan 0.000 0.280 117 P C -0.307 176.835 177.300 -0.265 0.000 1.244 117 P CA -0.062 62.750 63.100 -0.481 0.000 0.784 117 P CB 1.821 33.258 31.700 -0.437 0.000 0.913 118 A N 4.033 126.731 122.820 -0.203 0.000 2.309 118 A HA 0.455 4.775 4.320 -0.001 0.000 0.298 118 A C -0.050 177.396 177.584 -0.231 0.000 1.165 118 A CA -0.314 51.607 52.037 -0.194 0.000 0.821 118 A CB 0.435 19.345 19.000 -0.149 0.000 1.102 118 A HN 0.599 nan 8.150 nan 0.000 0.500 119 Q N 0.539 120.106 119.800 -0.388 0.000 2.389 119 Q HA 0.468 4.808 4.340 -0.001 0.000 0.277 119 Q C -0.903 174.821 176.000 -0.460 0.000 1.082 119 Q CA -0.745 54.810 55.803 -0.412 0.000 0.810 119 Q CB 2.951 31.421 28.738 -0.448 0.000 1.374 119 Q HN 0.767 nan 8.270 nan 0.000 0.422 120 R N 2.105 122.462 120.500 -0.238 0.000 2.310 120 R HA 0.496 4.836 4.340 -0.001 0.000 0.324 120 R C -1.627 174.648 176.300 -0.042 0.000 0.955 120 R CA -0.564 55.450 56.100 -0.143 0.000 0.830 120 R CB 0.755 31.009 30.300 -0.076 0.000 1.154 120 R HN 0.535 nan 8.270 nan 0.000 0.458 121 L N 2.561 123.820 121.223 0.060 0.000 2.346 121 L HA 0.510 4.849 4.340 -0.001 0.000 0.274 121 L C -1.207 175.814 176.870 0.252 0.000 1.007 121 L CA 0.013 54.973 54.840 0.200 0.000 0.818 121 L CB 2.433 44.734 42.059 0.404 0.000 1.284 121 L HN 0.492 nan 8.230 nan 0.000 0.424 122 S N 4.798 120.626 115.700 0.213 0.000 2.530 122 S HA 0.735 5.205 4.470 -0.001 0.000 0.322 122 S C -0.905 173.844 174.600 0.248 0.000 1.085 122 S CA -0.382 57.934 58.200 0.193 0.000 1.096 122 S CB 0.426 63.672 63.200 0.075 0.000 0.988 122 S HN 0.504 nan 8.310 nan 0.000 0.466 123 F N 0.332 120.293 119.950 0.019 0.000 2.631 123 F HA 0.735 5.262 4.527 -0.000 0.000 0.328 123 F C -0.640 175.163 175.800 0.007 0.000 1.067 123 F CA -1.884 56.118 58.000 0.002 0.000 0.969 123 F CB 0.650 39.636 39.000 -0.022 0.000 1.332 123 F HN 0.281 nan 8.300 nan 0.000 0.490 124 M N 2.717 122.317 119.600 -0.000 0.000 2.184 124 M HA 0.403 4.882 4.480 -0.001 0.000 0.351 124 M C -0.792 175.415 176.300 -0.156 0.000 1.395 124 M CA 0.013 55.259 55.300 -0.090 0.000 1.117 124 M CB 0.575 33.187 32.600 0.019 0.000 1.708 124 M HN 0.729 nan 8.290 nan 0.000 0.468 125 c N 3.607 122.061 118.600 -0.243 0.000 2.832 125 c HA 0.285 4.855 4.570 -0.001 0.000 0.383 125 c C -1.195 172.833 174.090 -0.104 0.000 1.046 125 c CA -0.886 55.335 56.329 -0.180 0.000 1.242 125 c CB 1.341 43.615 42.510 -0.394 0.000 1.693 125 c HN 0.891 nan 8.230 nan 0.000 0.497 126 D N 6.862 127.237 120.400 -0.042 0.000 2.365 126 D HA 0.334 4.974 4.640 -0.001 0.000 0.237 126 D C -1.327 174.951 176.300 -0.037 0.000 1.190 126 D CA -1.676 52.303 54.000 -0.035 0.000 0.867 126 D CB 1.494 42.280 40.800 -0.022 0.000 1.050 126 D HN 0.525 nan 8.370 nan 0.000 0.491 127 P HA 0.045 nan 4.420 nan 0.000 0.257 127 P C -0.027 177.232 177.300 -0.068 0.000 1.325 127 P CA -0.232 62.833 63.100 -0.058 0.000 0.850 127 P CB -0.082 31.614 31.700 -0.007 0.000 1.324 128 T N 1.130 115.655 114.554 -0.048 0.000 2.778 128 T HA 0.281 4.631 4.350 -0.001 0.000 0.282 128 T C 1.470 176.135 174.700 -0.059 0.000 0.983 128 T CA 1.737 63.814 62.100 -0.039 0.000 1.193 128 T CB -0.400 68.451 68.868 -0.029 0.000 0.938 128 T HN 0.404 nan 8.240 nan 0.000 0.523 129 G N 2.508 111.277 108.800 -0.051 0.000 2.179 129 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.220 129 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.220 129 G C 1.054 175.903 174.900 -0.086 0.000 0.990 129 G CA 0.103 45.167 45.100 -0.060 0.000 0.646 129 G HN 0.699 nan 8.290 nan 0.000 0.517 130 V N 1.833 121.685 119.914 -0.102 0.000 2.867 130 V HA -0.020 4.099 4.120 -0.001 0.000 0.260 130 V C 2.132 178.216 176.094 -0.016 0.000 1.099 130 V CA 2.819 65.046 62.300 -0.122 0.000 1.122 130 V CB -0.167 31.609 31.823 -0.079 0.000 0.708 130 V HN 0.658 nan 8.190 nan 0.000 0.490 131 D N -0.379 120.017 120.400 -0.007 0.000 2.328 131 D HA 0.060 4.700 4.640 -0.001 0.000 0.221 131 D C 1.061 177.352 176.300 -0.015 0.000 1.072 131 D CA 0.719 54.718 54.000 -0.002 0.000 0.850 131 D CB -0.070 40.733 40.800 0.004 0.000 0.922 131 D HN 0.603 nan 8.370 nan 0.000 0.516 132 S N -0.807 114.877 115.700 -0.027 0.000 2.690 132 S HA 0.270 4.739 4.470 -0.001 0.000 0.285 132 S C 1.056 175.641 174.600 -0.024 0.000 1.135 132 S CA -0.607 57.578 58.200 -0.026 0.000 1.020 132 S CB 2.145 65.327 63.200 -0.031 0.000 1.159 132 S HN 0.026 nan 8.310 nan 0.000 0.534 133 E N 0.139 120.326 120.200 -0.021 0.000 2.102 133 E HA -0.066 4.283 4.350 -0.001 0.000 0.190 133 E C 1.759 178.348 176.600 -0.019 0.000 0.971 133 E CA 0.688 57.078 56.400 -0.016 0.000 0.821 133 E CB -0.147 29.545 29.700 -0.012 0.000 0.777 133 E HN 0.798 nan 8.360 nan 0.000 0.460 134 E N 0.702 120.888 120.200 -0.023 0.000 2.482 134 E HA 0.008 4.358 4.350 -0.001 0.000 0.196 134 E C 1.032 177.608 176.600 -0.040 0.000 1.047 134 E CA 0.816 57.201 56.400 -0.025 0.000 0.869 134 E CB -0.068 29.619 29.700 -0.023 0.000 0.836 134 E HN 0.274 nan 8.360 nan 0.000 0.520 135 G N 0.427 109.193 108.800 -0.057 0.000 2.645 135 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.246 135 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.246 135 G C -0.571 174.237 174.900 -0.153 0.000 1.322 135 G CA 0.056 45.091 45.100 -0.108 0.000 0.898 135 G HN 0.568 nan 8.290 nan 0.000 0.573 136 V N -0.460 119.286 119.914 -0.280 0.000 2.876 136 V HA 0.828 4.948 4.120 -0.001 0.000 0.312 136 V C 0.096 176.061 176.094 -0.214 0.000 1.085 136 V CA 0.321 62.462 62.300 -0.265 0.000 0.945 136 V CB 2.306 33.927 31.823 -0.336 0.000 1.017 136 V HN 1.395 nan 8.190 nan 0.000 0.428 137 T N 4.822 119.337 114.554 -0.064 0.000 2.779 137 T HA 0.594 4.944 4.350 -0.001 0.000 0.280 137 T C -0.805 173.958 174.700 0.105 0.000 0.987 137 T CA -0.218 61.910 62.100 0.048 0.000 0.966 137 T CB 0.955 69.846 68.868 0.037 0.000 0.933 137 T HN 0.812 nan 8.240 nan 0.000 0.442 138 c N 2.475 121.208 118.600 0.221 0.000 2.889 138 c HA 0.989 5.559 4.570 -0.001 0.000 0.307 138 c C -0.374 173.866 174.090 0.251 0.000 1.251 138 c CA -0.310 56.173 56.329 0.256 0.000 1.593 138 c CB 1.267 43.989 42.510 0.353 0.000 2.104 138 c HN 1.085 nan 8.230 nan 0.000 0.476 139 A N 1.052 124.020 122.820 0.246 0.000 2.587 139 A HA 0.884 5.203 4.320 -0.001 0.000 0.293 139 A C -1.558 176.068 177.584 0.070 0.000 1.087 139 A CA -0.452 51.650 52.037 0.107 0.000 0.692 139 A CB 1.636 20.661 19.000 0.043 0.000 1.291 139 A HN 1.647 nan 8.150 nan 0.000 0.407 140 V N 1.204 121.027 119.914 -0.152 0.000 2.777 140 V HA 0.556 4.676 4.120 -0.001 0.000 0.306 140 V C -1.231 174.643 176.094 -0.367 0.000 1.112 140 V CA -0.697 61.428 62.300 -0.291 0.000 0.917 140 V CB 1.875 33.311 31.823 -0.645 0.000 1.018 140 V HN 0.903 nan 8.190 nan 0.000 0.426 141 K N 5.712 125.899 120.400 -0.355 0.000 2.172 141 K HA 0.610 4.930 4.320 -0.001 0.000 0.276 141 K C -1.423 174.711 176.600 -0.777 0.000 1.013 141 K CA -0.104 55.954 56.287 -0.382 0.000 0.913 141 K CB 1.331 33.690 32.500 -0.236 0.000 1.055 141 K HN 0.553 nan 8.250 nan 0.000 0.461 142 F N 0.435 120.134 119.950 -0.419 0.000 2.508 142 F HA 0.643 5.170 4.527 -0.000 0.000 0.325 142 F C 0.805 176.433 175.800 -0.287 0.000 1.090 142 F CA -0.348 57.455 58.000 -0.330 0.000 0.945 142 F CB 2.352 41.366 39.000 0.022 0.000 1.156 142 F HN 0.655 nan 8.300 nan 0.000 0.463 143 G N 0.196 108.985 108.800 -0.018 0.000 2.488 143 G HA2 0.399 4.359 3.960 -0.001 0.000 0.301 143 G HA3 0.399 4.359 3.960 -0.001 0.000 0.301 143 G C -1.676 173.460 174.900 0.393 0.000 1.339 143 G CA -0.837 44.384 45.100 0.202 0.000 0.803 143 G HN 0.631 nan 8.290 nan 0.000 0.482 144 S N -0.851 115.084 115.700 0.391 0.000 2.592 144 S HA 0.291 4.761 4.470 -0.001 0.000 0.271 144 S C 0.713 175.585 174.600 0.454 0.000 1.326 144 S CA -0.218 58.228 58.200 0.409 0.000 1.024 144 S CB 0.623 64.053 63.200 0.384 0.000 0.921 144 S HN 0.608 nan 8.310 nan 0.000 0.527 145 W N 3.701 125.134 121.300 0.221 0.000 2.576 145 W HA 0.072 4.732 4.660 -0.001 0.000 0.275 145 W C 1.097 177.642 176.519 0.044 0.000 1.241 145 W CA 1.164 58.577 57.345 0.113 0.000 1.328 145 W CB 0.180 29.688 29.460 0.079 0.000 1.092 145 W HN 0.695 nan 8.180 nan 0.000 0.586 146 V N -3.465 116.527 119.914 0.129 0.000 3.548 146 V HA 0.280 4.399 4.120 -0.001 0.000 0.279 146 V C -0.478 175.536 176.094 -0.133 0.000 1.446 146 V CA -0.130 62.125 62.300 -0.075 0.000 1.023 146 V CB -0.774 30.967 31.823 -0.136 0.000 0.820 146 V HN -0.084 nan 8.190 nan 0.000 0.438 147 Y N 2.704 123.078 120.300 0.124 0.000 2.330 147 Y HA 0.717 5.266 4.550 -0.000 0.000 0.336 147 Y C 1.099 177.024 175.900 0.041 0.000 1.036 147 Y CA 0.032 58.188 58.100 0.093 0.000 1.125 147 Y CB 1.730 40.267 38.460 0.129 0.000 1.194 147 Y HN 0.311 nan 8.280 nan 0.000 0.469 148 S N 0.675 116.414 115.700 0.064 0.000 2.671 148 S HA 0.377 4.846 4.470 -0.001 0.000 0.272 148 S C 1.492 175.982 174.600 -0.184 0.000 1.174 148 S CA -0.243 57.752 58.200 -0.343 0.000 1.004 148 S CB 0.895 63.618 63.200 -0.796 0.000 1.077 148 S HN 0.881 nan 8.310 nan 0.000 0.553 149 G N -0.416 108.171 108.800 -0.355 0.000 2.509 149 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.218 149 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.218 149 G C 0.806 175.720 174.900 0.023 0.000 1.124 149 G CA 0.195 45.206 45.100 -0.149 0.000 0.776 149 G HN 0.559 nan 8.290 nan 0.000 0.547 150 F N 0.892 120.776 119.950 -0.111 0.000 2.293 150 F HA 0.127 4.653 4.527 -0.000 0.000 0.300 150 F C 2.429 178.214 175.800 -0.025 0.000 1.086 150 F CA 0.819 58.783 58.000 -0.060 0.000 1.375 150 F CB -0.077 38.885 39.000 -0.065 0.000 1.045 150 F HN 0.228 nan 8.300 nan 0.000 0.516 151 E N -0.782 119.532 120.200 0.190 0.000 2.228 151 E HA 0.239 4.589 4.350 -0.001 0.000 0.197 151 E C 0.228 176.827 176.600 -0.002 0.000 0.909 151 E CA 0.436 56.901 56.400 0.109 0.000 0.911 151 E CB 0.623 30.478 29.700 0.258 0.000 0.887 151 E HN 0.061 nan 8.360 nan 0.000 0.481 152 I N 1.727 122.316 120.570 0.032 0.000 2.410 152 I HA 0.236 4.406 4.170 -0.001 0.000 0.286 152 I C -0.989 175.166 176.117 0.062 0.000 1.009 152 I CA -0.863 60.449 61.300 0.020 0.000 1.111 152 I CB 1.587 39.609 38.000 0.038 0.000 1.262 152 I HN -0.034 nan 8.210 nan 0.000 0.443 153 D N 7.070 127.506 120.400 0.060 0.000 2.177 153 D HA 0.499 5.139 4.640 -0.001 0.000 0.247 153 D C -0.772 175.576 176.300 0.080 0.000 1.063 153 D CA -0.049 53.990 54.000 0.065 0.000 0.867 153 D CB 1.328 42.163 40.800 0.059 0.000 1.168 153 D HN 0.299 nan 8.370 nan 0.000 0.445 154 L N 3.065 124.337 121.223 0.082 0.000 2.334 154 L HA 0.545 4.885 4.340 -0.001 0.000 0.275 154 L C 0.166 177.079 176.870 0.073 0.000 1.036 154 L CA -0.759 54.135 54.840 0.089 0.000 0.807 154 L CB 1.518 43.639 42.059 0.104 0.000 1.231 154 L HN 0.345 nan 8.230 nan 0.000 0.438 155 K N 0.964 121.404 120.400 0.068 0.000 2.546 155 K HA 0.538 4.858 4.320 -0.001 0.000 0.264 155 K C -1.300 175.327 176.600 0.045 0.000 0.937 155 K CA -0.549 55.770 56.287 0.053 0.000 0.833 155 K CB 2.274 34.803 32.500 0.047 0.000 1.378 155 K HN 0.649 nan 8.250 nan 0.000 0.432 156 T N -0.290 114.287 114.554 0.038 0.000 2.888 156 T HA 0.278 4.628 4.350 -0.001 0.000 0.284 156 T C 0.238 174.949 174.700 0.017 0.000 1.017 156 T CA -0.765 61.352 62.100 0.028 0.000 1.022 156 T CB 1.462 70.352 68.868 0.037 0.000 1.013 156 T HN 0.495 nan 8.240 nan 0.000 0.465 157 D N 0.556 120.959 120.400 0.006 0.000 2.277 157 D HA 0.109 4.749 4.640 -0.001 0.000 0.208 157 D C 0.838 177.141 176.300 0.005 0.000 0.962 157 D CA 1.116 55.117 54.000 0.001 0.000 0.865 157 D CB 0.463 41.257 40.800 -0.010 0.000 0.939 157 D HN 0.751 nan 8.370 nan 0.000 0.510 158 T N -1.590 112.970 114.554 0.010 0.000 2.775 158 T HA 0.107 4.457 4.350 -0.001 0.000 0.320 158 T C -0.674 174.036 174.700 0.018 0.000 1.597 158 T CA -0.648 61.459 62.100 0.012 0.000 1.022 158 T CB 1.326 70.198 68.868 0.007 0.000 1.485 158 T HN -0.403 nan 8.240 nan 0.000 0.494 159 D N 0.619 121.028 120.400 0.015 0.000 2.249 159 D HA 0.091 4.730 4.640 -0.001 0.000 0.205 159 D C 0.363 176.670 176.300 0.011 0.000 0.962 159 D CA 0.938 54.947 54.000 0.014 0.000 0.860 159 D CB 0.331 41.138 40.800 0.011 0.000 0.955 159 D HN 0.378 nan 8.370 nan 0.000 0.505 160 Q N 1.026 120.832 119.800 0.011 0.000 2.322 160 Q HA 0.230 4.570 4.340 -0.001 0.000 0.256 160 Q C -0.230 175.779 176.000 0.014 0.000 0.960 160 Q CA -0.404 55.404 55.803 0.008 0.000 0.934 160 Q CB 1.888 30.630 28.738 0.006 0.000 1.200 160 Q HN -0.070 nan 8.270 nan 0.000 0.435 161 V N 2.597 122.518 119.914 0.011 0.000 2.673 161 V HA -0.098 4.021 4.120 -0.001 0.000 0.303 161 V C 0.643 176.756 176.094 0.031 0.000 1.046 161 V CA -0.057 62.259 62.300 0.026 0.000 1.126 161 V CB 0.529 32.355 31.823 0.005 0.000 0.934 161 V HN 0.624 nan 8.190 nan 0.000 0.487 162 D N 4.490 124.917 120.400 0.045 0.000 2.346 162 D HA 0.089 4.729 4.640 -0.001 0.000 0.267 162 D C 0.527 176.870 176.300 0.073 0.000 1.320 162 D CA 0.327 54.354 54.000 0.046 0.000 0.951 162 D CB 0.430 41.252 40.800 0.036 0.000 1.079 162 D HN 0.488 nan 8.370 nan 0.000 0.509 163 L N 2.852 124.114 121.223 0.064 0.000 2.700 163 L HA 0.030 4.369 4.340 -0.001 0.000 0.234 163 L C 2.111 179.052 176.870 0.118 0.000 1.156 163 L CA -0.067 54.830 54.840 0.095 0.000 0.946 163 L CB -0.046 42.023 42.059 0.015 0.000 1.216 163 L HN 0.346 nan 8.230 nan 0.000 0.493 164 S N -0.847 114.905 115.700 0.087 0.000 2.447 164 S HA -0.120 4.350 4.470 -0.001 0.000 0.233 164 S C 1.483 176.140 174.600 0.096 0.000 1.006 164 S CA 1.041 59.286 58.200 0.075 0.000 0.957 164 S CB -0.180 63.049 63.200 0.048 0.000 0.773 164 S HN 0.455 nan 8.310 nan 0.000 0.507 165 S N -0.644 115.125 115.700 0.116 0.000 2.711 165 S HA 0.339 4.809 4.470 -0.001 0.000 0.247 165 S C -0.417 174.271 174.600 0.145 0.000 1.079 165 S CA -0.866 57.397 58.200 0.106 0.000 1.050 165 S CB -0.750 62.487 63.200 0.061 0.000 0.885 165 S HN 0.479 nan 8.310 nan 0.000 0.498 166 Y N 2.957 123.304 120.300 0.078 0.000 2.377 166 Y HA 0.317 4.867 4.550 -0.001 0.000 0.330 166 Y C 0.265 176.260 175.900 0.157 0.000 1.108 166 Y CA -1.038 57.125 58.100 0.106 0.000 1.308 166 Y CB 0.210 38.719 38.460 0.081 0.000 1.216 166 Y HN 0.435 nan 8.280 nan 0.000 0.518 167 Y N 6.320 126.370 120.300 -0.417 0.000 2.852 167 Y HA -0.003 4.546 4.550 -0.001 0.000 0.343 167 Y C 1.029 176.924 175.900 -0.008 0.000 1.280 167 Y CA -0.175 57.796 58.100 -0.214 0.000 1.604 167 Y CB 0.181 38.469 38.460 -0.287 0.000 1.216 167 Y HN 0.834 nan 8.280 nan 0.000 0.541 168 A N 3.872 126.700 122.820 0.013 0.000 1.978 168 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 168 A C 1.837 179.206 177.584 -0.358 0.000 1.170 168 A CA 1.913 53.894 52.037 -0.094 0.000 0.636 168 A CB -0.377 18.619 19.000 -0.006 0.000 0.810 168 A HN 0.642 nan 8.150 nan 0.000 0.448 169 S N -0.398 114.695 115.700 -1.011 0.000 2.588 169 S HA 0.243 4.713 4.470 -0.001 0.000 0.245 169 S C 0.518 174.632 174.600 -0.810 0.000 1.021 169 S CA 0.109 57.828 58.200 -0.801 0.000 1.006 169 S CB -0.070 62.812 63.200 -0.529 0.000 0.830 169 S HN 0.558 nan 8.310 nan 0.000 0.468 170 S N 1.717 116.995 115.700 -0.703 0.000 2.560 170 S HA 0.062 4.532 4.470 -0.001 0.000 0.276 170 S C 1.409 176.006 174.600 -0.005 0.000 1.350 170 S CA -0.057 58.086 58.200 -0.095 0.000 1.024 170 S CB 0.433 63.712 63.200 0.131 0.000 0.864 170 S HN 0.198 nan 8.310 nan 0.000 0.536 171 K N 1.720 122.162 120.400 0.069 0.000 2.365 171 K HA 0.028 4.348 4.320 -0.001 0.000 0.199 171 K C -0.451 175.969 176.600 -0.300 0.000 1.045 171 K CA 0.940 57.145 56.287 -0.136 0.000 0.962 171 K CB -0.171 32.214 32.500 -0.192 0.000 0.759 171 K HN 0.653 nan 8.250 nan 0.000 0.469 172 Y N 0.159 120.563 120.300 0.173 0.000 2.446 172 Y HA 0.293 4.843 4.550 -0.001 0.000 0.345 172 Y C 0.021 176.070 175.900 0.249 0.000 0.984 172 Y CA -1.166 57.081 58.100 0.244 0.000 1.058 172 Y CB 1.676 40.346 38.460 0.349 0.000 1.220 172 Y HN -0.132 nan 8.280 nan 0.000 0.455 173 E N 3.285 123.681 120.200 0.327 0.000 2.171 173 E HA 0.389 4.738 4.350 -0.001 0.000 0.271 173 E C -1.186 175.480 176.600 0.110 0.000 0.916 173 E CA -0.743 55.755 56.400 0.163 0.000 0.774 173 E CB 0.896 30.652 29.700 0.093 0.000 1.128 173 E HN 0.494 nan 8.360 nan 0.000 0.403 174 I N 6.515 127.014 120.570 -0.117 0.000 2.396 174 I HA 0.014 4.184 4.170 -0.001 0.000 0.289 174 I C 1.140 177.226 176.117 -0.051 0.000 1.056 174 I CA 0.235 61.451 61.300 -0.139 0.000 1.365 174 I CB 0.679 38.421 38.000 -0.429 0.000 1.407 174 I HN 0.786 nan 8.210 nan 0.000 0.509 175 L N 4.502 125.739 121.223 0.024 0.000 2.298 175 L HA 0.075 4.415 4.340 -0.001 0.000 0.209 175 L C 0.749 177.620 176.870 0.002 0.000 1.084 175 L CA 0.503 55.351 54.840 0.014 0.000 0.816 175 L CB -0.075 42.002 42.059 0.030 0.000 0.967 175 L HN 0.806 nan 8.230 nan 0.000 0.460 176 S N -0.909 114.795 115.700 0.008 0.000 2.565 176 S HA 0.763 5.232 4.470 -0.001 0.000 0.274 176 S C -1.235 173.362 174.600 -0.004 0.000 1.144 176 S CA -0.318 57.881 58.200 -0.002 0.000 0.849 176 S CB 2.224 65.429 63.200 0.008 0.000 1.103 176 S HN 0.085 nan 8.310 nan 0.000 0.455 177 A N 1.291 124.101 122.820 -0.017 0.000 2.459 177 A HA 0.849 5.169 4.320 -0.001 0.000 0.296 177 A C -0.619 176.949 177.584 -0.027 0.000 1.039 177 A CA -0.618 51.403 52.037 -0.028 0.000 0.698 177 A CB 1.875 20.849 19.000 -0.042 0.000 1.261 177 A HN 0.964 nan 8.150 nan 0.000 0.405 178 T N 2.464 116.993 114.554 -0.042 0.000 2.991 178 T HA 0.518 4.868 4.350 -0.001 0.000 0.303 178 T C -1.165 173.503 174.700 -0.054 0.000 1.015 178 T CA -0.393 61.688 62.100 -0.032 0.000 1.007 178 T CB 1.307 70.164 68.868 -0.019 0.000 1.034 178 T HN 0.736 nan 8.240 nan 0.000 0.446 179 Q N 1.753 121.540 119.800 -0.022 0.000 2.341 179 Q HA 0.710 5.050 4.340 -0.001 0.000 0.268 179 Q C -1.235 174.776 176.000 0.019 0.000 1.013 179 Q CA -1.036 54.765 55.803 -0.005 0.000 0.798 179 Q CB 1.377 30.155 28.738 0.067 0.000 1.253 179 Q HN 0.481 nan 8.270 nan 0.000 0.457 180 T N 1.171 115.736 114.554 0.018 0.000 2.881 180 T HA 0.357 4.706 4.350 -0.001 0.000 0.291 180 T C -0.538 174.186 174.700 0.039 0.000 0.990 180 T CA -0.812 61.304 62.100 0.026 0.000 0.976 180 T CB 1.676 70.554 68.868 0.016 0.000 0.970 180 T HN 0.554 nan 8.240 nan 0.000 0.438 181 R N 2.470 122.997 120.500 0.045 0.000 2.489 181 R HA 0.226 4.566 4.340 -0.001 0.000 0.287 181 R C -0.531 175.799 176.300 0.050 0.000 1.053 181 R CA 0.166 56.298 56.100 0.054 0.000 1.036 181 R CB 0.465 30.797 30.300 0.053 0.000 0.966 181 R HN 0.662 nan 8.270 nan 0.000 0.432 182 Q N 2.340 122.174 119.800 0.057 0.000 2.397 182 Q HA 0.416 4.755 4.340 -0.001 0.000 0.275 182 Q C -1.484 174.552 176.000 0.061 0.000 1.090 182 Q CA -0.988 54.849 55.803 0.057 0.000 0.809 182 Q CB 3.105 31.876 28.738 0.055 0.000 1.362 182 Q HN 0.357 nan 8.270 nan 0.000 0.431 183 V N 2.525 122.471 119.914 0.053 0.000 2.349 183 V HA 0.248 4.368 4.120 -0.001 0.000 0.284 183 V C -0.775 175.317 176.094 -0.004 0.000 1.014 183 V CA -0.636 61.670 62.300 0.009 0.000 0.826 183 V CB 1.509 33.325 31.823 -0.011 0.000 1.009 183 V HN 0.697 nan 8.190 nan 0.000 0.431 184 Q N 2.781 122.596 119.800 0.025 0.000 2.256 184 Q HA 0.497 4.837 4.340 -0.001 0.000 0.254 184 Q C -1.030 174.985 176.000 0.024 0.000 0.916 184 Q CA -0.259 55.574 55.803 0.050 0.000 0.932 184 Q CB 1.055 29.861 28.738 0.113 0.000 1.207 184 Q HN 0.788 nan 8.270 nan 0.000 0.426 185 H N 1.791 120.911 119.070 0.083 0.000 2.466 185 H HA 0.374 4.929 4.556 -0.001 0.000 0.338 185 H C -1.221 174.152 175.328 0.075 0.000 1.091 185 H CA -0.448 55.695 56.048 0.159 0.000 1.207 185 H CB 0.620 30.423 29.762 0.069 0.000 1.466 185 H HN 0.501 nan 8.280 nan 0.000 0.493 186 Y N 0.115 120.490 120.300 0.124 0.000 2.419 186 Y HA 0.148 4.698 4.550 -0.001 0.000 0.328 186 Y C 1.697 177.632 175.900 0.059 0.000 1.162 186 Y CA -0.946 57.182 58.100 0.047 0.000 1.174 186 Y CB 1.519 39.959 38.460 -0.033 0.000 1.228 186 Y HN 0.745 nan 8.280 nan 0.000 0.473 187 S N -0.749 115.048 115.700 0.161 0.000 2.382 187 S HA -0.235 4.235 4.470 -0.001 0.000 0.228 187 S C 1.907 176.568 174.600 0.102 0.000 1.027 187 S CA 1.259 59.520 58.200 0.100 0.000 0.991 187 S CB -1.252 61.982 63.200 0.056 0.000 0.823 187 S HN 0.905 nan 8.310 nan 0.000 0.469 188 C N 1.183 120.549 119.300 0.110 0.000 2.432 188 C HA 0.342 4.802 4.460 -0.001 0.000 0.282 188 C C 0.992 176.022 174.990 0.067 0.000 1.388 188 C CA -1.129 57.930 59.018 0.068 0.000 1.777 188 C CB -2.206 25.559 27.740 0.042 0.000 1.882 188 C HN 0.681 nan 8.230 nan 0.000 0.520 189 C N -1.093 118.265 119.300 0.097 0.000 2.880 189 C HA 0.541 5.001 4.460 -0.001 0.000 0.320 189 C C -1.773 173.283 174.990 0.111 0.000 1.176 189 C CA -0.756 58.318 59.018 0.092 0.000 1.390 189 C CB 1.016 28.805 27.740 0.083 0.000 1.846 189 C HN 0.174 nan 8.230 nan 0.000 0.478 190 P HA 0.015 nan 4.420 nan 0.000 0.240 190 P C 0.212 177.509 177.300 -0.006 0.000 1.190 190 P CA 0.898 64.061 63.100 0.105 0.000 0.781 190 P CB 0.113 31.906 31.700 0.154 0.000 0.931 191 E N 1.466 121.562 120.200 -0.173 0.000 2.316 191 E HA 0.251 4.601 4.350 -0.001 0.000 0.275 191 E C -2.592 173.647 176.600 -0.602 0.000 1.029 191 E CA -2.467 53.478 56.400 -0.759 0.000 0.871 191 E CB 0.075 29.343 29.700 -0.720 0.000 1.022 191 E HN 0.121 nan 8.360 nan 0.000 0.418 192 P HA 0.167 nan 4.420 nan 0.000 0.278 192 P C -1.316 175.632 177.300 -0.587 0.000 1.238 192 P CA -0.115 62.683 63.100 -0.503 0.000 0.794 192 P CB 0.207 31.660 31.700 -0.412 0.000 0.955 193 Y N 1.376 121.573 120.300 -0.173 0.000 2.429 193 Y HA 0.541 5.091 4.550 -0.000 0.000 0.342 193 Y C 0.093 175.989 175.900 -0.006 0.000 1.004 193 Y CA -0.641 57.422 58.100 -0.062 0.000 1.075 193 Y CB 1.272 39.722 38.460 -0.015 0.000 1.214 193 Y HN 0.139 nan 8.280 nan 0.000 0.455 194 I N 2.983 123.652 120.570 0.164 0.000 2.465 194 I HA 0.370 4.540 4.170 -0.001 0.000 0.291 194 I C -0.888 175.335 176.117 0.177 0.000 1.014 194 I CA -0.691 60.687 61.300 0.129 0.000 1.093 194 I CB 1.737 39.784 38.000 0.079 0.000 1.267 194 I HN 0.684 nan 8.210 nan 0.000 0.431 195 D N 4.211 124.697 120.400 0.143 0.000 2.552 195 D HA 0.681 5.321 4.640 -0.001 0.000 0.239 195 D C -1.427 174.925 176.300 0.087 0.000 1.139 195 D CA -0.706 53.359 54.000 0.109 0.000 0.914 195 D CB 1.781 42.628 40.800 0.080 0.000 1.461 195 D HN 0.128 nan 8.370 nan 0.000 0.462 196 V N 1.184 121.154 119.914 0.093 0.000 2.384 196 V HA 0.413 4.532 4.120 -0.001 0.000 0.287 196 V C -0.501 175.633 176.094 0.067 0.000 1.020 196 V CA -0.862 61.500 62.300 0.103 0.000 0.850 196 V CB 1.152 33.079 31.823 0.174 0.000 0.987 196 V HN 0.601 nan 8.190 nan 0.000 0.436 197 N N 3.965 122.677 118.700 0.020 0.000 2.414 197 N HA 0.318 5.058 4.740 -0.001 0.000 0.256 197 N C -0.881 174.584 175.510 -0.075 0.000 1.029 197 N CA -0.382 52.654 53.050 -0.024 0.000 0.948 197 N CB 1.183 39.663 38.487 -0.012 0.000 1.102 197 N HN 0.557 nan 8.380 nan 0.000 0.496 198 L N 5.307 126.445 121.223 -0.142 0.000 2.260 198 L HA 0.459 4.799 4.340 -0.001 0.000 0.289 198 L C -1.198 175.566 176.870 -0.177 0.000 1.057 198 L CA -0.402 54.277 54.840 -0.268 0.000 0.811 198 L CB 0.766 42.531 42.059 -0.489 0.000 1.184 198 L HN 0.289 nan 8.230 nan 0.000 0.429 199 V N 6.453 126.298 119.914 -0.115 0.000 2.385 199 V HA 0.396 4.515 4.120 -0.001 0.000 0.277 199 V C -0.381 175.710 176.094 -0.005 0.000 1.012 199 V CA -0.687 61.592 62.300 -0.035 0.000 0.832 199 V CB 1.439 33.255 31.823 -0.011 0.000 1.028 199 V HN 0.586 nan 8.190 nan 0.000 0.436 200 V N 3.388 123.326 119.914 0.040 0.000 2.513 200 V HA 0.714 4.834 4.120 -0.001 0.000 0.299 200 V C -0.400 175.835 176.094 0.234 0.000 1.035 200 V CA -0.551 61.801 62.300 0.086 0.000 0.889 200 V CB 1.697 33.535 31.823 0.025 0.000 0.988 200 V HN 0.850 nan 8.190 nan 0.000 0.440 201 K N 6.013 126.534 120.400 0.201 0.000 2.235 201 K HA 0.694 5.014 4.320 -0.001 0.000 0.266 201 K C -1.265 175.503 176.600 0.281 0.000 0.980 201 K CA -0.570 55.837 56.287 0.200 0.000 0.849 201 K CB 1.265 33.813 32.500 0.079 0.000 1.098 201 K HN 0.834 nan 8.250 nan 0.000 0.445 202 F N 1.254 121.222 119.950 0.031 0.000 2.715 202 F HA 0.641 5.168 4.527 -0.001 0.000 0.318 202 F C -1.280 174.579 175.800 0.098 0.000 1.141 202 F CA -1.213 56.820 58.000 0.056 0.000 0.950 202 F CB 0.963 40.009 39.000 0.076 0.000 1.374 202 F HN 0.590 nan 8.300 nan 0.000 0.477 203 R N -0.280 120.344 120.500 0.207 0.000 2.766 203 R HA 0.550 4.889 4.340 -0.001 0.000 0.270 203 R C -1.386 175.069 176.300 0.259 0.000 1.035 203 R CA -1.046 55.123 56.100 0.115 0.000 0.911 203 R CB 1.678 31.994 30.300 0.027 0.000 1.243 203 R HN 0.762 nan 8.270 nan 0.000 0.460 204 E N 0.344 120.611 120.200 0.111 0.000 2.421 204 E HA 0.154 4.504 4.350 -0.001 0.000 0.253 204 E C 0.349 176.924 176.600 -0.041 0.000 1.277 204 E CA -0.304 56.054 56.400 -0.070 0.000 0.968 204 E CB 0.868 30.500 29.700 -0.114 0.000 1.040 204 E HN 0.446 nan 8.360 nan 0.000 0.512 205 R N -0.415 120.033 120.500 -0.087 0.000 2.144 205 R HA 0.217 4.557 4.340 -0.001 0.000 0.195 205 R C 0.682 176.958 176.300 -0.041 0.000 1.077 205 R CA 0.909 56.981 56.100 -0.047 0.000 1.120 205 R CB 0.703 30.971 30.300 -0.054 0.000 1.060 205 R HN 0.459 nan 8.270 nan 0.000 0.520 206 R N 0.000 120.470 120.500 -0.050 0.000 2.786 206 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 206 R CA 0.000 nan 56.100 nan 0.000 0.921 206 R CB 0.000 nan 30.300 nan 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535