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 1g0u_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADNLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVNGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKI DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKT XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.767 174.700 0.111 0.000 1.109 -8 T CA 0.000 62.165 62.100 0.108 0.000 1.349 -8 T CB 0.000 68.902 68.868 0.057 0.000 0.612 -7 Q N 1.437 121.355 119.800 0.197 0.000 3.022 -7 Q HA 0.812 5.152 4.340 -0.000 0.000 0.313 -7 Q C -1.395 174.478 176.000 -0.211 0.000 1.018 -7 Q CA -1.387 54.440 55.803 0.040 0.000 0.799 -7 Q CB 1.687 30.460 28.738 0.059 0.000 1.498 -7 Q HN 0.488 nan 8.270 nan 0.000 0.494 -6 Q N -0.669 118.845 119.800 -0.475 0.000 2.280 -6 Q HA 0.530 4.870 4.340 -0.000 0.000 0.259 -6 Q C -2.815 172.745 176.000 -0.733 0.000 0.964 -6 Q CA -2.058 53.277 55.803 -0.780 0.000 0.844 -6 Q CB 1.957 30.460 28.738 -0.391 0.000 1.334 -6 Q HN 0.414 nan 8.270 nan 0.000 0.423 -5 P HA 0.051 nan 4.420 nan 0.000 0.270 -5 P C -0.324 176.778 177.300 -0.330 0.000 1.227 -5 P CA -0.162 62.583 63.100 -0.591 0.000 0.788 -5 P CB 1.222 32.540 31.700 -0.636 0.000 0.926 -4 I N -0.375 120.088 120.570 -0.179 0.000 4.222 -4 I HA 0.094 4.264 4.170 -0.000 0.000 0.256 -4 I C 0.608 176.708 176.117 -0.029 0.000 0.969 -4 I CA 0.127 61.346 61.300 -0.135 0.000 2.156 -4 I CB -0.604 37.373 38.000 -0.039 0.000 1.559 -4 I HN -0.003 nan 8.210 nan 0.000 0.467 -3 V N 3.229 123.210 119.914 0.112 0.000 2.530 -3 V HA 0.405 4.525 4.120 -0.000 0.000 0.282 -3 V C 0.187 176.360 176.094 0.132 0.000 1.048 -3 V CA 0.114 62.542 62.300 0.212 0.000 0.997 -3 V CB 0.769 32.763 31.823 0.286 0.000 0.987 -3 V HN 0.739 nan 8.190 nan 0.000 0.477 -2 T N 1.719 116.358 114.554 0.141 0.000 2.864 -2 T HA 0.829 5.179 4.350 -0.000 0.000 0.299 -2 T C -0.170 174.615 174.700 0.142 0.000 1.166 -2 T CA -0.254 61.919 62.100 0.121 0.000 1.007 -2 T CB 2.010 70.933 68.868 0.092 0.000 1.219 -2 T HN 0.897 nan 8.240 nan 0.000 0.506 2 S N 0.310 116.109 115.700 0.165 0.000 2.536 2 S HA 0.293 4.763 4.470 -0.000 0.000 0.290 2 S C -0.290 174.379 174.600 0.114 0.000 1.302 2 S CA -0.235 58.048 58.200 0.139 0.000 1.037 2 S CB 0.058 63.349 63.200 0.151 0.000 0.804 2 S HN 0.648 nan 8.310 nan 0.000 0.506 3 V N 3.623 123.602 119.914 0.108 0.000 2.577 3 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 3 V C -0.024 176.123 176.094 0.089 0.000 1.042 3 V CA -0.722 61.637 62.300 0.098 0.000 0.872 3 V CB 1.411 33.300 31.823 0.110 0.000 0.998 3 V HN 0.823 nan 8.190 nan 0.000 0.423 4 I N 2.393 123.002 120.570 0.066 0.000 2.846 4 I HA 1.049 5.219 4.170 -0.000 0.000 0.307 4 I C -0.269 175.882 176.117 0.057 0.000 1.053 4 I CA -0.501 60.832 61.300 0.054 0.000 1.050 4 I CB 2.547 40.561 38.000 0.023 0.000 1.239 4 I HN 0.705 nan 8.210 nan 0.000 0.439 5 S N 4.471 120.205 115.700 0.056 0.000 2.595 5 S HA 0.778 5.248 4.470 -0.000 0.000 0.270 5 S C -0.829 173.806 174.600 0.057 0.000 1.145 5 S CA -0.896 57.343 58.200 0.064 0.000 0.825 5 S CB 1.782 65.028 63.200 0.075 0.000 1.107 5 S HN 1.183 nan 8.310 nan 0.000 0.461 6 M N -0.233 119.411 119.600 0.073 0.000 2.790 6 M HA 0.634 5.114 4.480 -0.000 0.000 0.272 6 M C -2.290 174.079 176.300 0.115 0.000 1.168 6 M CA -0.870 54.473 55.300 0.072 0.000 0.829 6 M CB 1.965 34.605 32.600 0.067 0.000 1.675 6 M HN 0.862 nan 8.290 nan 0.000 0.505 7 K N 0.799 121.251 120.400 0.087 0.000 2.208 7 K HA 0.811 5.131 4.320 -0.000 0.000 0.247 7 K C -1.792 174.894 176.600 0.144 0.000 0.953 7 K CA -0.645 55.688 56.287 0.075 0.000 0.837 7 K CB 1.774 34.253 32.500 -0.035 0.000 1.131 7 K HN 0.760 nan 8.250 nan 0.000 0.431 8 Y N -1.408 118.894 120.300 0.004 0.000 2.634 8 Y HA 0.273 4.823 4.550 -0.000 0.000 0.340 8 Y C 0.698 176.601 175.900 0.005 0.000 1.058 8 Y CA -1.268 56.834 58.100 0.004 0.000 1.081 8 Y CB 0.401 38.865 38.460 0.007 0.000 1.295 8 Y HN 0.767 nan 8.280 nan 0.000 0.487 9 D N 0.209 120.658 120.400 0.080 0.000 2.286 9 D HA -0.319 4.321 4.640 -0.000 0.000 0.195 9 D C 0.021 176.258 176.300 -0.104 0.000 1.012 9 D CA 2.486 56.487 54.000 0.001 0.000 0.901 9 D CB -0.541 40.301 40.800 0.070 0.000 0.903 9 D HN 0.847 nan 8.370 nan 0.000 0.451 10 N N -1.041 117.520 118.700 -0.231 0.000 2.197 10 N HA 0.436 5.176 4.740 -0.000 0.000 0.228 10 N C 0.510 175.702 175.510 -0.530 0.000 1.212 10 N CA 0.109 53.011 53.050 -0.247 0.000 0.883 10 N CB 1.638 40.129 38.487 0.006 0.000 1.107 10 N HN 0.355 nan 8.380 nan 0.000 0.519 11 G N 0.321 108.448 108.800 -1.121 0.000 2.392 11 G HA2 0.368 4.328 3.960 -0.000 0.000 0.260 11 G HA3 0.368 4.328 3.960 -0.000 0.000 0.260 11 G C -1.922 172.517 174.900 -0.769 0.000 1.226 11 G CA -0.137 44.457 45.100 -0.843 0.000 0.913 11 G HN 0.145 nan 8.290 nan 0.000 0.483 12 V N -2.095 117.719 119.914 -0.166 0.000 3.147 12 V HA 0.894 5.014 4.120 -0.000 0.000 0.306 12 V C -0.886 175.399 176.094 0.318 0.000 1.209 12 V CA -1.112 61.262 62.300 0.123 0.000 1.023 12 V CB 1.785 33.646 31.823 0.063 0.000 1.059 12 V HN 0.958 nan 8.190 nan 0.000 0.435 13 I N 2.990 123.713 120.570 0.255 0.000 2.730 13 I HA 0.678 4.848 4.170 -0.000 0.000 0.298 13 I C -0.989 175.195 176.117 0.111 0.000 1.089 13 I CA -0.700 60.700 61.300 0.166 0.000 1.041 13 I CB 2.290 40.355 38.000 0.109 0.000 1.235 13 I HN 0.780 nan 8.210 nan 0.000 0.423 14 I N 3.638 124.258 120.570 0.084 0.000 2.752 14 I HA 0.801 4.971 4.170 -0.000 0.000 0.295 14 I C -1.486 174.664 176.117 0.056 0.000 1.219 14 I CA -0.204 61.142 61.300 0.077 0.000 1.030 14 I CB 2.059 40.116 38.000 0.095 0.000 1.259 14 I HN 0.771 nan 8.210 nan 0.000 0.423 15 A N 5.103 127.962 122.820 0.065 0.000 2.587 15 A HA 1.011 5.331 4.320 -0.000 0.000 0.293 15 A C -1.707 175.929 177.584 0.087 0.000 1.087 15 A CA -0.122 51.966 52.037 0.085 0.000 0.692 15 A CB 1.911 20.977 19.000 0.111 0.000 1.291 15 A HN 1.319 nan 8.150 nan 0.000 0.407 16 A N 1.332 124.227 122.820 0.125 0.000 2.577 16 A HA 0.650 4.970 4.320 -0.000 0.000 0.297 16 A C -0.825 176.858 177.584 0.165 0.000 1.060 16 A CA -0.142 51.966 52.037 0.118 0.000 0.697 16 A CB 0.781 19.852 19.000 0.118 0.000 1.281 16 A HN 1.348 nan 8.150 nan 0.000 0.402 17 D N 0.791 121.277 120.400 0.143 0.000 2.346 17 D HA 0.156 4.796 4.640 -0.000 0.000 0.249 17 D C -0.260 176.132 176.300 0.154 0.000 1.308 17 D CA -0.204 53.900 54.000 0.173 0.000 0.987 17 D CB 0.339 41.216 40.800 0.127 0.000 1.114 17 D HN 0.221 nan 8.370 nan 0.000 0.529 18 N N -0.755 118.029 118.700 0.139 0.000 2.699 18 N HA 0.258 4.998 4.740 -0.000 0.000 0.317 18 N C -1.144 174.444 175.510 0.130 0.000 1.661 18 N CA -0.416 52.709 53.050 0.125 0.000 0.979 18 N CB 0.150 38.699 38.487 0.103 0.000 1.329 18 N HN 0.313 nan 8.380 nan 0.000 0.497 19 L N -0.254 121.054 121.223 0.141 0.000 2.354 19 L HA 0.851 5.191 4.340 -0.000 0.000 0.269 19 L C -0.081 176.895 176.870 0.177 0.000 1.005 19 L CA -0.705 54.227 54.840 0.154 0.000 0.819 19 L CB 2.003 44.148 42.059 0.142 0.000 1.311 19 L HN 0.159 nan 8.230 nan 0.000 0.423 20 G N 1.985 110.917 108.800 0.221 0.000 2.728 20 G HA2 0.560 4.520 3.960 -0.000 0.000 0.296 20 G HA3 0.560 4.520 3.960 -0.000 0.000 0.296 20 G C -1.274 173.774 174.900 0.246 0.000 1.401 20 G CA -0.338 44.924 45.100 0.271 0.000 1.007 20 G HN 0.601 nan 8.290 nan 0.000 0.527 21 S N 0.891 116.707 115.700 0.195 0.000 2.541 21 S HA 0.323 4.793 4.470 -0.000 0.000 0.283 21 S C -0.910 173.812 174.600 0.203 0.000 1.196 21 S CA -0.501 57.793 58.200 0.158 0.000 1.062 21 S CB 1.558 64.835 63.200 0.128 0.000 1.009 21 S HN 0.590 nan 8.310 nan 0.000 0.502 22 Y N 2.688 123.002 120.300 0.023 0.000 2.921 22 Y HA 0.481 5.031 4.550 -0.000 0.000 0.346 22 Y C 0.961 176.865 175.900 0.007 0.000 1.182 22 Y CA 0.657 58.770 58.100 0.022 0.000 1.319 22 Y CB -0.732 37.724 38.460 -0.006 0.000 1.403 22 Y HN 1.054 nan 8.280 nan 0.000 0.554 23 G N 1.557 110.342 108.800 -0.025 0.000 2.588 23 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.273 23 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.273 23 G C 1.078 175.996 174.900 0.030 0.000 1.211 23 G CA 0.405 45.474 45.100 -0.052 0.000 0.958 23 G HN 0.933 nan 8.290 nan 0.000 0.543 24 S N -0.033 115.691 115.700 0.040 0.000 2.524 24 S HA 0.495 4.965 4.470 -0.000 0.000 0.216 24 S C 0.909 175.544 174.600 0.059 0.000 0.987 24 S CA 1.155 59.385 58.200 0.050 0.000 0.909 24 S CB 0.428 63.651 63.200 0.038 0.000 0.781 24 S HN 1.458 nan 8.310 nan 0.000 0.521 25 L N 3.040 124.311 121.223 0.080 0.000 2.278 25 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 25 L C -0.132 176.757 176.870 0.033 0.000 1.072 25 L CA -0.493 54.380 54.840 0.054 0.000 0.819 25 L CB 0.281 42.379 42.059 0.066 0.000 1.176 25 L HN 0.226 nan 8.230 nan 0.000 0.435 26 L N 6.285 127.515 121.223 0.013 0.000 2.511 26 L HA 0.186 4.526 4.340 -0.000 0.000 0.239 26 L C 1.681 178.508 176.870 -0.073 0.000 1.400 26 L CA -0.000 54.847 54.840 0.013 0.000 1.226 26 L CB -0.903 41.180 42.059 0.040 0.000 1.475 26 L HN 0.812 nan 8.230 nan 0.000 0.428 27 R N 1.338 121.730 120.500 -0.179 0.000 2.070 27 R HA -0.062 4.278 4.340 -0.000 0.000 0.233 27 R C -0.051 175.850 176.300 -0.666 0.000 1.137 27 R CA 1.384 57.163 56.100 -0.535 0.000 0.945 27 R CB 0.195 29.964 30.300 -0.886 0.000 0.845 27 R HN 0.221 nan 8.270 nan 0.000 0.430 28 F N -0.424 119.555 119.950 0.048 0.000 2.444 28 F HA 0.304 4.831 4.527 -0.000 0.000 0.342 28 F C 0.399 176.230 175.800 0.052 0.000 1.121 28 F CA -0.816 57.210 58.000 0.042 0.000 0.997 28 F CB 1.816 40.842 39.000 0.043 0.000 1.130 28 F HN -0.090 nan 8.300 nan 0.000 0.454 29 N N 0.806 119.627 118.700 0.202 0.000 2.205 29 N HA 0.146 4.886 4.740 -0.000 0.000 0.201 29 N C 1.125 176.708 175.510 0.122 0.000 1.128 29 N CA 0.030 53.160 53.050 0.134 0.000 0.867 29 N CB 0.653 39.191 38.487 0.085 0.000 0.996 29 N HN 0.775 nan 8.380 nan 0.000 0.503 30 G N 0.375 109.257 108.800 0.137 0.000 4.486 30 G HA2 0.283 4.243 3.960 -0.000 0.000 0.306 30 G HA3 0.283 4.243 3.960 -0.000 0.000 0.306 30 G C -0.599 174.356 174.900 0.091 0.000 1.331 30 G CA -0.132 45.025 45.100 0.096 0.000 1.113 30 G HN -0.030 nan 8.290 nan 0.000 0.594 31 V N 1.082 121.063 119.914 0.111 0.000 2.334 31 V HA 0.245 4.365 4.120 -0.000 0.000 0.267 31 V C -0.110 176.047 176.094 0.106 0.000 1.040 31 V CA -0.839 61.521 62.300 0.100 0.000 0.866 31 V CB 1.150 33.046 31.823 0.122 0.000 1.019 31 V HN 0.431 nan 8.190 nan 0.000 0.468 32 E N 4.798 125.058 120.200 0.099 0.000 2.194 32 E HA 0.283 4.633 4.350 -0.000 0.000 0.284 32 E C 0.676 177.354 176.600 0.130 0.000 1.035 32 E CA 0.043 56.522 56.400 0.132 0.000 0.836 32 E CB 0.678 30.461 29.700 0.139 0.000 1.070 32 E HN 0.500 nan 8.360 nan 0.000 0.401 33 R N 3.821 124.410 120.500 0.148 0.000 2.437 33 R HA 0.285 4.625 4.340 -0.000 0.000 0.257 33 R C -0.131 176.263 176.300 0.157 0.000 0.927 33 R CA -0.181 56.000 56.100 0.136 0.000 1.078 33 R CB 0.389 30.765 30.300 0.127 0.000 1.161 33 R HN 0.399 nan 8.270 nan 0.000 0.529 34 L N 2.183 123.537 121.223 0.218 0.000 2.262 34 L HA 0.447 4.787 4.340 -0.000 0.000 0.288 34 L C -0.405 176.632 176.870 0.277 0.000 1.035 34 L CA -0.529 54.475 54.840 0.274 0.000 0.820 34 L CB 1.465 43.733 42.059 0.348 0.000 1.204 34 L HN -0.023 nan 8.230 nan 0.000 0.424 35 I N 6.402 127.075 120.570 0.173 0.000 2.307 35 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 35 I C -1.958 174.205 176.117 0.078 0.000 1.054 35 I CA -1.760 59.594 61.300 0.090 0.000 1.218 35 I CB 1.291 39.331 38.000 0.067 0.000 1.398 35 I HN 0.315 nan 8.210 nan 0.000 0.475 36 P HA 0.165 nan 4.420 nan 0.000 0.279 36 P C -0.739 176.555 177.300 -0.010 0.000 1.239 36 P CA -0.204 62.905 63.100 0.016 0.000 0.789 36 P CB 1.851 33.504 31.700 -0.079 0.000 0.933 37 V N 2.761 122.680 119.914 0.007 0.000 2.419 37 V HA 0.587 4.707 4.120 -0.000 0.000 0.287 37 V C 0.718 176.802 176.094 -0.016 0.000 1.017 37 V CA 0.316 62.610 62.300 -0.009 0.000 0.844 37 V CB 0.475 32.300 31.823 0.004 0.000 1.011 37 V HN 1.117 nan 8.190 nan 0.000 0.429 38 G N 5.076 113.859 108.800 -0.027 0.000 2.693 38 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.226 38 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.226 38 G C 0.054 174.944 174.900 -0.017 0.000 1.354 38 G CA 0.204 45.288 45.100 -0.027 0.000 0.873 38 G HN 0.995 nan 8.290 nan 0.000 0.562 39 D N -0.477 119.914 120.400 -0.015 0.000 2.358 39 D HA 0.110 4.750 4.640 -0.000 0.000 0.224 39 D C 1.024 177.326 176.300 0.003 0.000 1.123 39 D CA 0.660 54.658 54.000 -0.003 0.000 0.833 39 D CB -0.889 39.908 40.800 -0.004 0.000 0.946 39 D HN 0.941 nan 8.370 nan 0.000 0.505 40 N N -1.768 116.929 118.700 -0.005 0.000 2.193 40 N HA 0.052 4.792 4.740 -0.000 0.000 0.236 40 N C -0.876 174.631 175.510 -0.004 0.000 1.347 40 N CA -0.547 52.498 53.050 -0.008 0.000 0.812 40 N CB 0.762 39.226 38.487 -0.039 0.000 1.297 40 N HN -0.166 nan 8.380 nan 0.000 0.499 41 T N 0.726 115.290 114.554 0.017 0.000 2.956 41 T HA 0.388 4.738 4.350 -0.000 0.000 0.312 41 T C -1.327 173.419 174.700 0.076 0.000 1.151 41 T CA -0.428 61.693 62.100 0.034 0.000 1.024 41 T CB 2.748 71.615 68.868 -0.003 0.000 1.140 41 T HN -0.036 nan 8.240 nan 0.000 0.473 42 V N 2.644 122.625 119.914 0.113 0.000 2.569 42 V HA 0.511 4.631 4.120 -0.000 0.000 0.301 42 V C -0.538 175.644 176.094 0.146 0.000 1.044 42 V CA -0.818 61.571 62.300 0.149 0.000 0.874 42 V CB 1.986 33.925 31.823 0.193 0.000 1.002 42 V HN 0.733 nan 8.190 nan 0.000 0.424 43 V N 3.923 123.919 119.914 0.137 0.000 2.328 43 V HA 0.652 4.772 4.120 -0.000 0.000 0.278 43 V C 0.845 177.018 176.094 0.131 0.000 1.021 43 V CA -0.186 62.194 62.300 0.133 0.000 0.838 43 V CB 1.579 33.470 31.823 0.113 0.000 0.999 43 V HN 0.970 nan 8.190 nan 0.000 0.447 44 G N 5.776 114.653 108.800 0.128 0.000 2.338 44 G HA2 0.700 4.660 3.960 -0.000 0.000 0.298 44 G HA3 0.700 4.660 3.960 -0.000 0.000 0.298 44 G C -0.713 174.246 174.900 0.099 0.000 1.140 44 G CA -0.378 44.794 45.100 0.120 0.000 0.860 44 G HN 0.616 nan 8.290 nan 0.000 0.470 45 I N 1.927 122.554 120.570 0.096 0.000 2.466 45 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 45 I C 0.143 176.313 176.117 0.089 0.000 1.026 45 I CA -0.738 60.608 61.300 0.077 0.000 1.078 45 I CB 2.307 40.352 38.000 0.074 0.000 1.249 45 I HN 0.580 nan 8.210 nan 0.000 0.429 46 S N 3.830 119.580 115.700 0.083 0.000 2.648 46 S HA 1.018 5.488 4.470 -0.000 0.000 0.305 46 S C -0.058 174.609 174.600 0.111 0.000 1.094 46 S CA -0.085 58.178 58.200 0.106 0.000 0.983 46 S CB 2.425 65.695 63.200 0.116 0.000 1.101 46 S HN 1.268 nan 8.310 nan 0.000 0.514 47 G N 0.801 109.684 108.800 0.138 0.000 2.342 47 G HA2 0.015 3.975 3.960 -0.000 0.000 0.220 47 G HA3 0.015 3.975 3.960 -0.000 0.000 0.220 47 G C -1.224 173.770 174.900 0.158 0.000 1.243 47 G CA -0.335 44.873 45.100 0.181 0.000 1.083 47 G HN 0.981 nan 8.290 nan 0.000 0.500 48 D N 0.693 121.199 120.400 0.176 0.000 2.458 48 D HA 0.158 4.798 4.640 -0.000 0.000 0.243 48 D C 1.730 178.088 176.300 0.097 0.000 1.146 48 D CA -0.363 53.702 54.000 0.107 0.000 0.877 48 D CB 0.510 41.366 40.800 0.094 0.000 1.176 48 D HN 0.263 nan 8.370 nan 0.000 0.461 49 I N 3.093 123.715 120.570 0.085 0.000 2.286 49 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 49 I C 2.532 178.685 176.117 0.059 0.000 1.104 49 I CA 0.820 62.166 61.300 0.076 0.000 1.397 49 I CB -1.450 36.595 38.000 0.075 0.000 1.072 49 I HN 0.467 nan 8.210 nan 0.000 0.417 50 S N 0.894 116.624 115.700 0.051 0.000 2.368 50 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 50 S C 1.626 176.262 174.600 0.060 0.000 1.030 50 S CA 1.429 59.656 58.200 0.044 0.000 0.999 50 S CB -0.501 62.718 63.200 0.032 0.000 0.844 50 S HN 0.333 nan 8.310 nan 0.000 0.459 51 D N 1.205 121.638 120.400 0.055 0.000 2.144 51 D HA -0.046 4.594 4.640 -0.000 0.000 0.199 51 D C 1.888 178.245 176.300 0.095 0.000 0.984 51 D CA 1.225 55.252 54.000 0.046 0.000 0.834 51 D CB -0.431 40.400 40.800 0.051 0.000 0.955 51 D HN 0.462 nan 8.370 nan 0.000 0.465 52 M N 0.318 119.972 119.600 0.090 0.000 2.067 52 M HA -0.236 4.244 4.480 -0.000 0.000 0.260 52 M C 1.955 178.313 176.300 0.097 0.000 1.069 52 M CA 1.558 56.912 55.300 0.091 0.000 1.117 52 M CB -0.078 32.572 32.600 0.082 0.000 1.334 52 M HN -0.073 nan 8.290 nan 0.000 0.407 53 Q N -1.198 118.653 119.800 0.084 0.000 2.197 53 Q HA -0.299 4.041 4.340 -0.000 0.000 0.207 53 Q C 1.860 177.920 176.000 0.099 0.000 0.984 53 Q CA 2.261 58.105 55.803 0.068 0.000 0.869 53 Q CB -0.467 28.297 28.738 0.044 0.000 0.906 53 Q HN 0.735 nan 8.270 nan 0.000 0.426 54 H N 0.195 119.275 119.070 0.018 0.000 2.333 54 H HA -0.019 4.537 4.556 -0.000 0.000 0.302 54 H C 1.829 177.171 175.328 0.023 0.000 1.075 54 H CA 1.417 57.476 56.048 0.018 0.000 1.348 54 H CB 0.039 29.812 29.762 0.018 0.000 1.393 54 H HN 0.133 nan 8.280 nan 0.000 0.509 55 I N 0.650 121.355 120.570 0.225 0.000 2.567 55 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 55 I C 2.164 178.316 176.117 0.059 0.000 1.184 55 I CA 1.152 62.535 61.300 0.138 0.000 1.451 55 I CB -0.280 37.788 38.000 0.113 0.000 1.089 55 I HN 0.490 nan 8.210 nan 0.000 0.441 56 E N 0.792 121.019 120.200 0.045 0.000 2.007 56 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 56 E C 2.299 178.888 176.600 -0.019 0.000 0.999 56 E CA 1.043 57.454 56.400 0.018 0.000 0.811 56 E CB -0.084 29.625 29.700 0.015 0.000 0.762 56 E HN 0.317 nan 8.360 nan 0.000 0.450 57 R N 0.645 121.114 120.500 -0.051 0.000 2.115 57 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 57 R C 2.546 178.787 176.300 -0.098 0.000 1.133 57 R CA 1.616 57.661 56.100 -0.090 0.000 0.935 57 R CB -0.482 29.734 30.300 -0.139 0.000 0.853 57 R HN 0.161 nan 8.270 nan 0.000 0.433 58 L N 0.505 121.651 121.223 -0.129 0.000 2.021 58 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 58 L C 2.533 179.410 176.870 0.012 0.000 1.074 58 L CA 1.473 56.291 54.840 -0.038 0.000 0.760 58 L CB -0.559 41.528 42.059 0.047 0.000 0.889 58 L HN 0.332 nan 8.230 nan 0.000 0.433 59 L N -0.485 120.752 121.223 0.023 0.000 2.046 59 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 59 L C 2.709 179.552 176.870 -0.044 0.000 1.077 59 L CA 1.463 56.309 54.840 0.011 0.000 0.747 59 L CB -0.432 41.644 42.059 0.028 0.000 0.896 59 L HN 0.245 nan 8.230 nan 0.000 0.432 60 K N -0.122 120.247 120.400 -0.051 0.000 2.002 60 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 60 K C 1.741 178.280 176.600 -0.103 0.000 1.048 60 K CA 1.711 57.956 56.287 -0.071 0.000 0.930 60 K CB -0.260 32.203 32.500 -0.062 0.000 0.714 60 K HN 0.247 nan 8.250 nan 0.000 0.438 61 D N 1.242 121.579 120.400 -0.105 0.000 2.133 61 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 61 D C 1.785 177.972 176.300 -0.188 0.000 0.997 61 D CA 0.761 54.680 54.000 -0.135 0.000 0.840 61 D CB -0.319 40.418 40.800 -0.105 0.000 0.947 61 D HN 0.025 nan 8.370 nan 0.000 0.452 62 L N 0.852 121.960 121.223 -0.192 0.000 2.081 62 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 62 L C 2.190 178.934 176.870 -0.210 0.000 1.080 62 L CA 1.291 55.976 54.840 -0.258 0.000 0.754 62 L CB -0.490 41.398 42.059 -0.285 0.000 0.893 62 L HN -0.015 nan 8.230 nan 0.000 0.433 63 V N -0.832 118.984 119.914 -0.164 0.000 2.244 63 V HA -0.254 3.866 4.120 -0.000 0.000 0.244 63 V C 2.579 178.554 176.094 -0.198 0.000 1.042 63 V CA 2.038 64.252 62.300 -0.144 0.000 1.006 63 V CB -0.897 30.865 31.823 -0.102 0.000 0.641 63 V HN 0.417 nan 8.190 nan 0.000 0.446 64 T N -0.260 114.154 114.554 -0.234 0.000 2.597 64 T HA -0.313 4.037 4.350 -0.000 0.000 0.267 64 T C 1.904 176.201 174.700 -0.672 0.000 1.053 64 T CA 2.249 64.138 62.100 -0.351 0.000 1.165 64 T CB -0.318 68.369 68.868 -0.302 0.000 0.863 64 T HN 0.565 nan 8.240 nan 0.000 0.427 65 E N 0.605 120.417 120.200 -0.647 0.000 2.267 65 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 65 E C 1.913 178.279 176.600 -0.390 0.000 0.998 65 E CA 0.968 56.947 56.400 -0.701 0.000 0.830 65 E CB -0.134 29.364 29.700 -0.337 0.000 0.751 65 E HN 0.458 nan 8.360 nan 0.000 0.491 66 N N -0.717 117.815 118.700 -0.279 0.000 2.376 66 N HA -0.014 4.726 4.740 -0.000 0.000 0.177 66 N C 1.402 176.856 175.510 -0.092 0.000 1.024 66 N CA 0.995 53.957 53.050 -0.147 0.000 0.893 66 N CB -0.006 38.411 38.487 -0.116 0.000 0.980 66 N HN 0.179 nan 8.380 nan 0.000 0.439 67 A N -0.429 122.312 122.820 -0.132 0.000 1.968 67 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 67 A C 0.623 178.271 177.584 0.106 0.000 1.169 67 A CA 0.462 52.480 52.037 -0.030 0.000 0.638 67 A CB -0.835 18.137 19.000 -0.046 0.000 0.812 67 A HN 0.402 nan 8.150 nan 0.000 0.446 68 Y N 0.992 121.273 120.300 -0.032 0.000 2.810 68 Y HA -0.029 4.521 4.550 -0.000 0.000 0.356 68 Y C 0.993 176.877 175.900 -0.027 0.000 1.199 68 Y CA -0.583 57.499 58.100 -0.029 0.000 1.280 68 Y CB -1.960 36.480 38.460 -0.033 0.000 1.235 68 Y HN 0.286 nan 8.280 nan 0.000 0.474 69 L N -0.842 120.387 121.223 0.010 0.000 4.565 69 L HA -0.315 4.025 4.340 -0.000 0.000 0.545 69 L C 1.078 177.955 176.870 0.010 0.000 0.922 69 L CA 0.573 55.419 54.840 0.010 0.000 0.862 69 L CB -1.578 40.487 42.059 0.011 0.000 1.876 69 L HN 0.368 nan 8.230 nan 0.000 0.927 70 A N -0.261 122.564 122.820 0.008 0.000 2.535 70 A HA 0.433 4.753 4.320 -0.000 0.000 0.290 70 A C 0.926 178.510 177.584 -0.000 0.000 1.270 70 A CA 1.053 53.092 52.037 0.003 0.000 0.937 70 A CB -0.053 18.946 19.000 -0.001 0.000 1.096 70 A HN 0.687 nan 8.150 nan 0.000 0.534 71 A N 2.414 125.274 122.820 0.066 0.000 2.171 71 A HA 0.661 4.981 4.320 -0.000 0.000 0.122 71 A C 1.227 178.874 177.584 0.104 0.000 1.489 71 A CA 0.805 52.871 52.037 0.049 0.000 2.492 71 A CB -1.088 17.918 19.000 0.011 0.000 2.559 71 A HN 2.329 nan 8.150 nan 0.000 1.176 75 E N 2.737 122.683 120.200 -0.424 0.000 2.222 75 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 75 E C -1.900 174.377 176.600 -0.539 0.000 0.982 75 E CA -1.747 54.258 56.400 -0.659 0.000 0.842 75 E CB 1.984 30.940 29.700 -1.241 0.000 1.144 75 E HN 0.234 nan 8.360 nan 0.000 0.397 76 P HA -0.228 nan 4.420 nan 0.000 0.216 76 P C 1.453 178.303 177.300 -0.749 0.000 1.154 76 P CA 2.048 64.835 63.100 -0.520 0.000 0.865 76 P CB 0.176 31.532 31.700 -0.572 0.000 0.789 77 S N -2.272 112.868 115.700 -0.934 0.000 2.400 77 S HA -0.236 4.234 4.470 -0.000 0.000 0.232 77 S C 1.848 176.428 174.600 -0.035 0.000 1.025 77 S CA 1.259 59.108 58.200 -0.584 0.000 0.993 77 S CB -1.739 61.285 63.200 -0.294 0.000 0.808 77 S HN 0.052 nan 8.310 nan 0.000 0.478 78 Y N 1.825 122.066 120.300 -0.099 0.000 2.163 78 Y HA 0.156 4.706 4.550 -0.000 0.000 0.288 78 Y C 2.389 178.296 175.900 0.011 0.000 1.136 78 Y CA -0.330 57.754 58.100 -0.027 0.000 1.147 78 Y CB -1.197 37.230 38.460 -0.054 0.000 0.987 78 Y HN 0.247 nan 8.280 nan 0.000 0.509 79 I N -1.001 119.653 120.570 0.140 0.000 2.208 79 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 79 I C 2.369 178.580 176.117 0.156 0.000 1.097 79 I CA 1.581 62.958 61.300 0.128 0.000 1.363 79 I CB -0.573 37.464 38.000 0.063 0.000 1.051 79 I HN 0.082 nan 8.210 nan 0.000 0.413 80 F N 1.960 121.933 119.950 0.039 0.000 2.026 80 F HA -0.320 4.207 4.527 -0.000 0.000 0.296 80 F C 2.581 178.456 175.800 0.126 0.000 1.133 80 F CA 2.201 60.267 58.000 0.111 0.000 1.188 80 F CB -0.198 38.941 39.000 0.231 0.000 0.968 80 F HN -0.049 nan 8.300 nan 0.000 0.476 81 E N -0.535 119.668 120.200 0.005 0.000 2.147 81 E HA -0.319 4.031 4.350 -0.000 0.000 0.199 81 E C 1.999 178.552 176.600 -0.078 0.000 1.005 81 E CA 1.910 58.281 56.400 -0.047 0.000 0.810 81 E CB -0.735 29.054 29.700 0.148 0.000 0.736 81 E HN 0.644 nan 8.360 nan 0.000 0.460 82 Y N 0.477 120.715 120.300 -0.103 0.000 2.089 82 Y HA -0.181 4.369 4.550 -0.000 0.000 0.282 82 Y C 1.905 177.726 175.900 -0.132 0.000 1.139 82 Y CA 1.869 59.918 58.100 -0.084 0.000 1.123 82 Y CB -0.569 37.864 38.460 -0.044 0.000 0.980 82 Y HN 0.042 nan 8.280 nan 0.000 0.493 83 L N -0.193 120.887 121.223 -0.239 0.000 1.990 83 L HA -0.316 4.024 4.340 -0.000 0.000 0.213 83 L C 2.794 179.428 176.870 -0.392 0.000 1.072 83 L CA 1.483 56.122 54.840 -0.335 0.000 0.755 83 L CB -1.228 40.707 42.059 -0.207 0.000 0.889 83 L HN 0.388 nan 8.230 nan 0.000 0.432 84 A N -0.380 122.116 122.820 -0.540 0.000 1.873 84 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 84 A C 2.341 179.788 177.584 -0.228 0.000 1.193 84 A CA 2.657 54.418 52.037 -0.461 0.000 0.629 84 A CB -1.118 17.492 19.000 -0.651 0.000 0.826 84 A HN 0.437 nan 8.150 nan 0.000 0.447 85 T N -0.279 114.150 114.554 -0.209 0.000 2.684 85 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 85 T C 1.884 176.506 174.700 -0.130 0.000 1.036 85 T CA 1.692 63.729 62.100 -0.105 0.000 1.148 85 T CB -0.545 68.270 68.868 -0.089 0.000 0.863 85 T HN 0.179 nan 8.240 nan 0.000 0.436 86 V N 1.676 121.424 119.914 -0.277 0.000 2.295 86 V HA -0.196 3.923 4.120 -0.000 0.000 0.246 86 V C 2.615 178.610 176.094 -0.165 0.000 1.049 86 V CA 1.418 63.559 62.300 -0.264 0.000 1.024 86 V CB -0.604 30.979 31.823 -0.401 0.000 0.648 86 V HN 0.418 nan 8.190 nan 0.000 0.447 87 M N -0.985 118.519 119.600 -0.159 0.000 2.065 87 M HA -0.213 4.267 4.480 -0.000 0.000 0.259 87 M C 2.247 178.509 176.300 -0.063 0.000 1.069 87 M CA 1.957 57.188 55.300 -0.116 0.000 1.110 87 M CB -1.350 31.174 32.600 -0.127 0.000 1.328 87 M HN 0.481 nan 8.290 nan 0.000 0.405 88 Y N 1.031 121.251 120.300 -0.133 0.000 2.224 88 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 88 Y C 2.472 178.324 175.900 -0.081 0.000 1.146 88 Y CA 1.647 59.690 58.100 -0.095 0.000 1.182 88 Y CB 0.014 38.428 38.460 -0.077 0.000 0.983 88 Y HN 0.357 nan 8.280 nan 0.000 0.524 89 Q N -0.566 119.132 119.800 -0.169 0.000 2.083 89 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 89 Q C 2.247 178.124 176.000 -0.204 0.000 0.969 89 Q CA 0.852 56.532 55.803 -0.204 0.000 0.838 89 Q CB -0.051 28.630 28.738 -0.096 0.000 0.900 89 Q HN 0.340 nan 8.270 nan 0.000 0.436 90 R N 1.225 121.627 120.500 -0.163 0.000 2.081 90 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 90 R C 1.099 177.303 176.300 -0.161 0.000 1.131 90 R CA 0.857 56.875 56.100 -0.138 0.000 0.960 90 R CB -0.657 29.572 30.300 -0.118 0.000 0.856 90 R HN 0.184 nan 8.270 nan 0.000 0.436 91 R N 1.776 122.151 120.500 -0.208 0.000 2.606 91 R HA 0.047 4.387 4.340 -0.000 0.000 0.276 91 R C 0.088 176.241 176.300 -0.246 0.000 1.416 91 R CA 0.445 56.417 56.100 -0.213 0.000 1.064 91 R CB -0.186 29.991 30.300 -0.205 0.000 1.117 91 R HN -0.108 nan 8.270 nan 0.000 0.543 92 M N 2.645 122.195 119.600 -0.084 0.000 2.989 92 M HA 0.174 4.654 4.480 -0.000 0.000 0.307 92 M C -0.331 175.953 176.300 -0.028 0.000 1.224 92 M CA 0.215 55.483 55.300 -0.054 0.000 0.984 92 M CB -0.820 31.760 32.600 -0.033 0.000 1.264 92 M HN 0.796 nan 8.290 nan 0.000 0.525 93 N N 1.744 120.419 118.700 -0.040 0.000 2.732 93 N HA 0.204 4.944 4.740 -0.000 0.000 0.235 93 N C -2.966 172.525 175.510 -0.031 0.000 1.466 93 N CA -0.864 52.178 53.050 -0.013 0.000 0.751 93 N CB 2.028 40.501 38.487 -0.023 0.000 1.317 93 N HN -0.014 nan 8.380 nan 0.000 0.525 94 P HA 0.113 nan 4.420 nan 0.000 0.274 94 P C -0.536 176.761 177.300 -0.005 0.000 1.246 94 P CA -0.304 62.756 63.100 -0.066 0.000 0.795 94 P CB 1.622 33.223 31.700 -0.164 0.000 1.006 95 L N 1.755 122.949 121.223 -0.048 0.000 2.272 95 L HA 0.244 4.584 4.340 -0.000 0.000 0.284 95 L C 0.799 177.688 176.870 0.031 0.000 1.045 95 L CA -0.613 54.221 54.840 -0.011 0.000 0.842 95 L CB 0.265 42.288 42.059 -0.060 0.000 1.224 95 L HN 0.484 nan 8.230 nan 0.000 0.430 96 W N 5.592 126.862 121.300 -0.050 0.000 1.551 96 W HA 0.021 4.681 4.660 -0.000 0.000 0.534 96 W C -0.435 176.072 176.519 -0.020 0.000 0.678 96 W CA 0.308 57.635 57.345 -0.029 0.000 2.245 96 W CB -0.179 29.269 29.460 -0.020 0.000 1.543 96 W HN 0.654 nan 8.180 nan 0.000 0.203 97 N N 1.169 119.888 118.700 0.032 0.000 2.972 97 N HA 0.728 5.468 4.740 -0.000 0.000 0.262 97 N C -1.491 173.984 175.510 -0.059 0.000 1.478 97 N CA -0.789 52.282 53.050 0.036 0.000 0.841 97 N CB 1.509 40.008 38.487 0.021 0.000 1.512 97 N HN 0.005 nan 8.380 nan 0.000 0.548 98 A N 0.589 123.372 122.820 -0.062 0.000 2.429 98 A HA 0.730 5.050 4.320 -0.000 0.000 0.289 98 A C -1.481 176.007 177.584 -0.161 0.000 1.043 98 A CA -0.335 51.592 52.037 -0.183 0.000 0.722 98 A CB 0.365 19.357 19.000 -0.014 0.000 1.243 98 A HN 0.544 nan 8.150 nan 0.000 0.415 99 I N 2.189 122.585 120.570 -0.290 0.000 2.689 99 I HA 0.559 4.729 4.170 -0.000 0.000 0.299 99 I C -0.818 175.253 176.117 -0.078 0.000 1.059 99 I CA -0.716 60.517 61.300 -0.112 0.000 1.055 99 I CB 2.364 40.324 38.000 -0.067 0.000 1.243 99 I HN 0.521 nan 8.210 nan 0.000 0.425 100 I N 5.109 125.714 120.570 0.059 0.000 2.478 100 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 100 I C -0.878 175.335 176.117 0.160 0.000 1.042 100 I CA -0.818 60.553 61.300 0.119 0.000 1.067 100 I CB 2.191 40.270 38.000 0.132 0.000 1.233 100 I HN 0.134 nan 8.210 nan 0.000 0.431 101 V N 5.736 125.788 119.914 0.230 0.000 2.350 101 V HA 0.653 4.773 4.120 -0.000 0.000 0.276 101 V C 0.301 176.571 176.094 0.294 0.000 1.028 101 V CA -0.377 62.100 62.300 0.294 0.000 0.860 101 V CB 1.262 33.376 31.823 0.485 0.000 0.990 101 V HN 0.799 nan 8.190 nan 0.000 0.453 102 A N 3.956 126.912 122.820 0.225 0.000 2.343 102 A HA 1.017 5.337 4.320 -0.000 0.000 0.316 102 A C 0.182 177.877 177.584 0.185 0.000 1.104 102 A CA 0.124 52.284 52.037 0.205 0.000 0.768 102 A CB 1.722 20.805 19.000 0.138 0.000 1.213 102 A HN 1.213 nan 8.150 nan 0.000 0.456 103 G N -0.294 108.625 108.800 0.198 0.000 2.489 103 G HA2 0.591 4.551 3.960 -0.000 0.000 0.305 103 G HA3 0.591 4.551 3.960 -0.000 0.000 0.305 103 G C -1.418 173.532 174.900 0.083 0.000 1.311 103 G CA 0.109 45.270 45.100 0.101 0.000 0.813 103 G HN 1.164 nan 8.290 nan 0.000 0.480 104 V N 0.143 120.066 119.914 0.016 0.000 3.105 104 V HA 0.391 4.511 4.120 -0.000 0.000 0.311 104 V C 1.329 177.395 176.094 -0.048 0.000 1.282 104 V CA 0.102 62.399 62.300 -0.005 0.000 1.065 104 V CB 1.686 33.495 31.823 -0.023 0.000 1.136 104 V HN 1.344 nan 8.190 nan 0.000 0.469 105 N N 1.163 119.845 118.700 -0.030 0.000 1.976 105 N HA -0.319 4.421 4.740 -0.000 0.000 0.225 105 N C 0.999 176.498 175.510 -0.017 0.000 1.427 105 N CA 2.754 55.794 53.050 -0.017 0.000 0.830 105 N CB -1.012 37.469 38.487 -0.010 0.000 1.340 105 N HN 1.967 nan 8.380 nan 0.000 0.650 106 G N -1.587 107.198 108.800 -0.024 0.000 2.259 106 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 106 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 106 G C -0.403 174.479 174.900 -0.030 0.000 1.001 106 G CA 0.182 45.266 45.100 -0.026 0.000 0.627 106 G HN 0.592 nan 8.290 nan 0.000 0.501 107 D N 2.033 122.422 120.400 -0.019 0.000 2.455 107 D HA 0.454 5.094 4.640 -0.000 0.000 0.241 107 D C 0.966 177.265 176.300 -0.003 0.000 1.138 107 D CA 0.441 54.434 54.000 -0.012 0.000 0.877 107 D CB 0.644 41.449 40.800 0.008 0.000 1.187 107 D HN 0.481 nan 8.370 nan 0.000 0.451 108 Q N 0.730 120.515 119.800 -0.026 0.000 2.394 108 Q HA 0.478 4.818 4.340 -0.000 0.000 0.248 108 Q C -0.698 175.338 176.000 0.059 0.000 0.992 108 Q CA -0.068 55.721 55.803 -0.023 0.000 0.888 108 Q CB 0.719 29.399 28.738 -0.095 0.000 1.257 108 Q HN 0.442 nan 8.270 nan 0.000 0.462 109 F N 1.878 121.778 119.950 -0.082 0.000 2.561 109 F HA 0.646 5.173 4.527 -0.000 0.000 0.313 109 F C -2.078 173.674 175.800 -0.080 0.000 1.126 109 F CA -1.146 56.802 58.000 -0.086 0.000 0.918 109 F CB 1.269 40.218 39.000 -0.085 0.000 1.199 109 F HN 0.446 nan 8.300 nan 0.000 0.444 110 L N 6.789 127.607 121.223 -0.675 0.000 2.580 110 L HA 0.641 4.981 4.340 -0.000 0.000 0.266 110 L C -1.492 174.978 176.870 -0.667 0.000 0.955 110 L CA -0.181 54.418 54.840 -0.402 0.000 0.886 110 L CB 1.702 43.652 42.059 -0.182 0.000 1.263 110 L HN 0.830 nan 8.230 nan 0.000 0.406 111 R N 2.979 123.143 120.500 -0.560 0.000 2.739 111 R HA 0.555 4.895 4.340 -0.000 0.000 0.271 111 R C -2.126 174.026 176.300 -0.246 0.000 1.010 111 R CA -0.703 55.018 56.100 -0.631 0.000 0.897 111 R CB 1.871 31.367 30.300 -1.339 0.000 1.236 111 R HN 0.633 nan 8.270 nan 0.000 0.466 112 Y N 2.097 122.192 120.300 -0.341 0.000 2.499 112 Y HA 0.725 5.275 4.550 -0.000 0.000 0.347 112 Y C -1.718 174.132 175.900 -0.084 0.000 0.987 112 Y CA -0.735 57.238 58.100 -0.213 0.000 1.044 112 Y CB 2.125 40.268 38.460 -0.529 0.000 1.245 112 Y HN 0.386 nan 8.280 nan 0.000 0.461 113 V N 5.487 125.111 119.914 -0.484 0.000 3.012 113 V HA 0.614 4.734 4.120 -0.000 0.000 0.307 113 V C -1.961 173.691 176.094 -0.736 0.000 1.166 113 V CA -0.389 61.705 62.300 -0.344 0.000 0.974 113 V CB 2.035 33.774 31.823 -0.139 0.000 1.040 113 V HN 1.077 nan 8.190 nan 0.000 0.428 114 N N 3.794 122.249 118.700 -0.408 0.000 2.831 114 N HA 0.387 5.127 4.740 -0.000 0.000 0.276 114 N C 0.798 176.204 175.510 -0.174 0.000 1.416 114 N CA -0.367 52.493 53.050 -0.317 0.000 0.799 114 N CB 0.956 39.365 38.487 -0.130 0.000 1.554 114 N HN 0.896 nan 8.380 nan 0.000 0.541 115 L N -2.236 118.872 121.223 -0.192 0.000 2.456 115 L HA -0.022 4.318 4.340 -0.000 0.000 0.225 115 L C 0.513 177.271 176.870 -0.187 0.000 1.142 115 L CA 1.472 56.172 54.840 -0.233 0.000 0.796 115 L CB -0.540 41.262 42.059 -0.429 0.000 0.920 115 L HN 0.476 nan 8.230 nan 0.000 0.446 116 L N 0.073 121.232 121.223 -0.107 0.000 2.554 116 L HA 0.331 4.671 4.340 -0.000 0.000 0.225 116 L C 1.645 178.567 176.870 0.086 0.000 1.104 116 L CA 0.551 55.370 54.840 -0.035 0.000 0.866 116 L CB -0.024 42.035 42.059 -0.001 0.000 1.047 116 L HN 0.581 nan 8.230 nan 0.000 0.468 117 G N 0.241 109.083 108.800 0.070 0.000 2.159 117 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.227 117 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.227 117 G C 0.205 175.161 174.900 0.093 0.000 0.986 117 G CA -0.083 45.105 45.100 0.145 0.000 0.651 117 G HN 0.053 nan 8.290 nan 0.000 0.523 118 V N 2.062 122.043 119.914 0.111 0.000 2.614 118 V HA 0.618 4.737 4.120 -0.000 0.000 0.291 118 V C 0.933 177.131 176.094 0.174 0.000 1.049 118 V CA 0.905 63.303 62.300 0.163 0.000 1.038 118 V CB 1.250 33.217 31.823 0.239 0.000 0.980 118 V HN 0.935 nan 8.190 nan 0.000 0.481 119 T N 2.541 117.203 114.554 0.180 0.000 2.909 119 T HA 0.840 5.190 4.350 -0.000 0.000 0.299 119 T C -1.088 173.696 174.700 0.141 0.000 1.073 119 T CA -0.688 61.499 62.100 0.144 0.000 0.999 119 T CB 1.970 71.013 68.868 0.291 0.000 1.098 119 T HN 0.748 nan 8.240 nan 0.000 0.477 120 Y N -1.558 118.821 120.300 0.133 0.000 2.677 120 Y HA 0.834 5.384 4.550 -0.000 0.000 0.334 120 Y C -0.711 175.128 175.900 -0.102 0.000 1.196 120 Y CA -1.279 56.810 58.100 -0.019 0.000 1.059 120 Y CB 1.047 39.468 38.460 -0.065 0.000 1.315 120 Y HN 0.842 nan 8.280 nan 0.000 0.455 121 S N 0.853 116.601 115.700 0.081 0.000 2.570 121 S HA 0.873 5.343 4.470 -0.000 0.000 0.286 121 S C -1.291 173.295 174.600 -0.023 0.000 1.099 121 S CA 0.042 58.201 58.200 -0.067 0.000 0.913 121 S CB 1.675 64.748 63.200 -0.212 0.000 1.085 121 S HN 1.267 nan 8.310 nan 0.000 0.480 122 S N 2.280 117.950 115.700 -0.050 0.000 2.586 122 S HA 0.507 4.977 4.470 -0.000 0.000 0.277 122 S C -2.660 171.911 174.600 -0.048 0.000 1.131 122 S CA -0.862 57.312 58.200 -0.044 0.000 0.848 122 S CB 1.151 64.332 63.200 -0.032 0.000 1.091 122 S HN 0.421 nan 8.310 nan 0.000 0.453 123 P HA 0.035 nan 4.420 nan 0.000 0.223 123 P C 0.331 177.627 177.300 -0.008 0.000 1.144 123 P CA 1.362 64.447 63.100 -0.026 0.000 0.783 123 P CB -0.072 31.617 31.700 -0.017 0.000 0.771 124 T N -3.657 110.893 114.554 -0.007 0.000 2.900 124 T HA 0.692 5.042 4.350 -0.000 0.000 0.303 124 T C -1.123 173.583 174.700 0.010 0.000 1.142 124 T CA -0.858 61.246 62.100 0.008 0.000 1.007 124 T CB 1.395 70.267 68.868 0.007 0.000 1.156 124 T HN -0.208 nan 8.240 nan 0.000 0.490 125 L N 0.757 121.998 121.223 0.030 0.000 2.518 125 L HA 0.883 5.223 4.340 -0.000 0.000 0.257 125 L C -0.864 176.045 176.870 0.065 0.000 0.980 125 L CA -1.222 53.651 54.840 0.054 0.000 0.837 125 L CB 2.261 44.367 42.059 0.080 0.000 1.410 125 L HN 1.200 nan 8.230 nan 0.000 0.410 126 A N 0.521 123.384 122.820 0.073 0.000 2.594 126 A HA 0.773 5.093 4.320 -0.000 0.000 0.296 126 A C -0.741 176.899 177.584 0.094 0.000 1.061 126 A CA -0.334 51.749 52.037 0.077 0.000 0.689 126 A CB 1.978 21.000 19.000 0.038 0.000 1.280 126 A HN 0.643 nan 8.150 nan 0.000 0.406 127 T N -0.762 113.869 114.554 0.127 0.000 2.950 127 T HA 0.813 5.163 4.350 -0.000 0.000 0.288 127 T C 0.994 175.737 174.700 0.072 0.000 1.035 127 T CA 0.546 62.736 62.100 0.151 0.000 1.028 127 T CB 1.148 70.146 68.868 0.216 0.000 1.109 127 T HN 2.701 nan 8.240 nan 0.000 0.514 128 G N 0.999 109.818 108.800 0.032 0.000 2.594 128 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.297 128 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.297 128 G C 0.429 175.275 174.900 -0.091 0.000 1.273 128 G CA 0.638 45.720 45.100 -0.029 0.000 0.974 128 G HN 0.744 nan 8.290 nan 0.000 0.552 129 F N 2.128 122.133 119.950 0.093 0.000 2.154 129 F HA -0.053 4.474 4.527 -0.000 0.000 0.301 129 F C 3.026 178.859 175.800 0.055 0.000 1.087 129 F CA 2.489 60.575 58.000 0.144 0.000 1.274 129 F CB -0.854 38.230 39.000 0.140 0.000 1.009 129 F HN 0.579 nan 8.300 nan 0.000 0.485 130 G N -0.682 108.245 108.800 0.211 0.000 2.475 130 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 130 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 130 G C 1.900 176.825 174.900 0.041 0.000 1.125 130 G CA 0.920 46.089 45.100 0.116 0.000 0.755 130 G HN 0.505 nan 8.290 nan 0.000 0.565 131 A N 0.572 123.352 122.820 -0.066 0.000 1.902 131 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 131 A C 2.078 179.579 177.584 -0.138 0.000 1.181 131 A CA 1.899 53.834 52.037 -0.171 0.000 0.623 131 A CB -0.651 18.151 19.000 -0.331 0.000 0.818 131 A HN 0.569 nan 8.150 nan 0.000 0.443 132 H N -1.346 117.768 119.070 0.072 0.000 2.372 132 H HA 0.099 4.655 4.556 -0.000 0.000 0.301 132 H C 2.136 177.520 175.328 0.093 0.000 1.065 132 H CA 1.649 57.747 56.048 0.084 0.000 1.364 132 H CB -0.060 29.782 29.762 0.133 0.000 1.406 132 H HN 0.416 nan 8.280 nan 0.000 0.521 133 M N -0.572 119.170 119.600 0.237 0.000 2.738 133 M HA 0.199 4.679 4.480 -0.000 0.000 0.256 133 M C 2.638 178.987 176.300 0.082 0.000 1.253 133 M CA 0.755 56.144 55.300 0.147 0.000 1.223 133 M CB 0.071 32.756 32.600 0.141 0.000 1.263 133 M HN 0.263 nan 8.290 nan 0.000 0.521 134 A N 1.342 124.204 122.820 0.071 0.000 1.877 134 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 134 A C 1.900 179.499 177.584 0.024 0.000 1.186 134 A CA 1.926 53.984 52.037 0.035 0.000 0.620 134 A CB -0.931 18.085 19.000 0.028 0.000 0.822 134 A HN 0.445 nan 8.150 nan 0.000 0.443 135 N N 0.183 118.895 118.700 0.020 0.000 2.021 135 N HA -0.138 4.602 4.740 -0.000 0.000 0.198 135 N C -0.600 174.914 175.510 0.007 0.000 1.041 135 N CA 2.075 55.127 53.050 0.005 0.000 0.862 135 N CB -1.710 36.768 38.487 -0.015 0.000 1.048 135 N HN 0.250 nan 8.380 nan 0.000 0.427 136 P HA -0.137 nan 4.420 nan 0.000 0.218 136 P C 1.634 178.940 177.300 0.009 0.000 1.154 136 P CA 1.060 64.169 63.100 0.014 0.000 0.872 136 P CB -0.002 31.714 31.700 0.027 0.000 0.790 137 L N -1.987 119.243 121.223 0.012 0.000 2.023 137 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 137 L C 2.466 179.338 176.870 0.004 0.000 1.073 137 L CA 1.259 56.103 54.840 0.007 0.000 0.745 137 L CB -0.951 41.112 42.059 0.007 0.000 0.900 137 L HN -0.038 nan 8.230 nan 0.000 0.435 138 L N -0.494 120.732 121.223 0.005 0.000 2.046 138 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 138 L C 2.653 179.526 176.870 0.005 0.000 1.077 138 L CA 1.191 56.035 54.840 0.006 0.000 0.747 138 L CB -0.523 41.542 42.059 0.009 0.000 0.896 138 L HN 0.211 nan 8.230 nan 0.000 0.432 139 R N 0.427 120.927 120.500 0.000 0.000 2.293 139 R HA -0.101 4.239 4.340 -0.000 0.000 0.219 139 R C 0.960 177.258 176.300 -0.003 0.000 1.091 139 R CA 0.560 56.658 56.100 -0.004 0.000 1.004 139 R CB -0.201 30.092 30.300 -0.010 0.000 0.865 139 R HN 0.297 nan 8.270 nan 0.000 0.469 140 K N 1.169 121.568 120.400 -0.001 0.000 3.322 140 K HA 0.133 4.453 4.320 -0.000 0.000 0.291 140 K C -0.132 176.468 176.600 0.001 0.000 1.131 140 K CA 0.243 56.529 56.287 -0.001 0.000 1.185 140 K CB -0.059 32.441 32.500 -0.001 0.000 1.338 140 K HN 0.128 nan 8.250 nan 0.000 0.380 145 K N 0.682 121.102 120.400 0.034 0.000 2.367 145 K HA 0.213 4.533 4.320 -0.000 0.000 0.194 145 K C 0.067 176.693 176.600 0.043 0.000 1.027 145 K CA 0.551 56.857 56.287 0.032 0.000 1.075 145 K CB 0.632 33.145 32.500 0.021 0.000 0.845 145 K HN 0.116 nan 8.250 nan 0.000 0.529 146 T N 2.263 116.857 114.554 0.066 0.000 2.771 146 T HA 0.111 4.461 4.350 -0.000 0.000 0.291 146 T C 0.301 175.065 174.700 0.106 0.000 0.954 146 T CA -0.540 61.606 62.100 0.077 0.000 1.045 146 T CB 1.378 70.305 68.868 0.099 0.000 0.917 146 T HN 0.208 nan 8.240 nan 0.000 0.484 147 T N -0.283 114.296 114.554 0.043 0.000 2.902 147 T HA 0.316 4.666 4.350 -0.000 0.000 0.280 147 T C 1.634 176.257 174.700 -0.129 0.000 0.992 147 T CA -0.891 61.218 62.100 0.016 0.000 1.015 147 T CB 0.715 69.581 68.868 -0.003 0.000 1.044 147 T HN 0.194 nan 8.240 nan 0.000 0.520 148 V N 1.535 121.309 119.914 -0.233 0.000 2.407 148 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 148 V C 2.899 178.824 176.094 -0.283 0.000 1.055 148 V CA 1.677 63.668 62.300 -0.516 0.000 1.049 148 V CB -1.375 30.219 31.823 -0.382 0.000 0.662 148 V HN 0.779 nan 8.190 nan 0.000 0.455 149 Q N 0.485 120.196 119.800 -0.147 0.000 2.045 149 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 149 Q C 2.281 178.229 176.000 -0.086 0.000 0.991 149 Q CA 2.298 58.046 55.803 -0.091 0.000 0.851 149 Q CB -1.128 27.579 28.738 -0.051 0.000 0.911 149 Q HN 0.544 nan 8.270 nan 0.000 0.418 150 V N 0.803 120.671 119.914 -0.077 0.000 2.220 150 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 150 V C 2.197 178.250 176.094 -0.067 0.000 1.049 150 V CA 2.038 64.306 62.300 -0.054 0.000 1.003 150 V CB -1.465 30.339 31.823 -0.032 0.000 0.634 150 V HN 0.484 nan 8.190 nan 0.000 0.444 151 A N -0.568 122.188 122.820 -0.106 0.000 1.892 151 A HA -0.339 3.981 4.320 -0.000 0.000 0.218 151 A C 2.304 179.829 177.584 -0.098 0.000 1.188 151 A CA 2.395 54.370 52.037 -0.103 0.000 0.631 151 A CB -0.708 18.183 19.000 -0.181 0.000 0.822 151 A HN 0.661 nan 8.150 nan 0.000 0.447 152 E N -0.569 119.548 120.200 -0.140 0.000 2.058 152 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 152 E C 2.067 178.646 176.600 -0.035 0.000 0.997 152 E CA 1.489 57.839 56.400 -0.083 0.000 0.801 152 E CB -0.172 29.473 29.700 -0.092 0.000 0.746 152 E HN 0.772 nan 8.360 nan 0.000 0.450 153 E N -0.003 120.174 120.200 -0.038 0.000 2.049 153 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 153 E C 1.937 178.528 176.600 -0.016 0.000 1.007 153 E CA 1.327 57.717 56.400 -0.017 0.000 0.809 153 E CB -0.221 29.468 29.700 -0.019 0.000 0.749 153 E HN 0.330 nan 8.360 nan 0.000 0.450 154 A N 1.474 124.281 122.820 -0.021 0.000 1.859 154 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 154 A C 2.189 179.759 177.584 -0.024 0.000 1.198 154 A CA 1.893 53.919 52.037 -0.018 0.000 0.629 154 A CB -0.806 18.187 19.000 -0.013 0.000 0.830 154 A HN 0.389 nan 8.150 nan 0.000 0.446 155 I N 0.045 120.603 120.570 -0.021 0.000 2.151 155 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 155 I C 2.564 178.639 176.117 -0.070 0.000 1.080 155 I CA 1.593 62.875 61.300 -0.030 0.000 1.339 155 I CB -1.557 36.443 38.000 0.001 0.000 1.039 155 I HN 0.178 nan 8.210 nan 0.000 0.409 156 V N 1.376 121.275 119.914 -0.025 0.000 2.287 156 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 156 V C 2.402 178.433 176.094 -0.105 0.000 1.053 156 V CA 2.359 64.641 62.300 -0.029 0.000 1.027 156 V CB -1.110 30.761 31.823 0.079 0.000 0.646 156 V HN 0.550 nan 8.190 nan 0.000 0.447 157 N N 0.497 119.161 118.700 -0.060 0.000 2.069 157 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 157 N C 1.937 177.391 175.510 -0.093 0.000 1.031 157 N CA 1.605 54.618 53.050 -0.061 0.000 0.852 157 N CB -0.131 38.341 38.487 -0.026 0.000 1.018 157 N HN 0.453 nan 8.380 nan 0.000 0.423 158 A N 1.585 124.354 122.820 -0.085 0.000 1.917 158 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 158 A C 2.242 179.744 177.584 -0.138 0.000 1.182 158 A CA 1.550 53.540 52.037 -0.079 0.000 0.633 158 A CB -0.528 18.436 19.000 -0.059 0.000 0.819 158 A HN 0.362 nan 8.150 nan 0.000 0.448 159 M N -1.005 118.448 119.600 -0.245 0.000 2.149 159 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 159 M C 2.155 178.272 176.300 -0.306 0.000 1.064 159 M CA 1.852 56.914 55.300 -0.397 0.000 1.102 159 M CB -1.231 30.826 32.600 -0.905 0.000 1.369 159 M HN 0.617 nan 8.290 nan 0.000 0.408 160 R N 0.002 120.342 120.500 -0.265 0.000 2.066 160 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 160 R C 2.109 178.169 176.300 -0.401 0.000 1.131 160 R CA 1.271 57.186 56.100 -0.308 0.000 0.955 160 R CB -0.149 29.978 30.300 -0.288 0.000 0.851 160 R HN 0.162 nan 8.270 nan 0.000 0.432 161 V N 1.674 121.464 119.914 -0.208 0.000 2.252 161 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 161 V C 2.404 178.489 176.094 -0.015 0.000 1.056 161 V CA 1.985 64.266 62.300 -0.032 0.000 1.022 161 V CB -0.472 31.367 31.823 0.026 0.000 0.641 161 V HN 0.371 nan 8.190 nan 0.000 0.445 162 L N -1.437 119.761 121.223 -0.041 0.000 2.127 162 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 162 L C 2.487 179.368 176.870 0.019 0.000 1.089 162 L CA 1.840 56.667 54.840 -0.021 0.000 0.757 162 L CB -0.700 41.355 42.059 -0.007 0.000 0.899 162 L HN 0.409 nan 8.230 nan 0.000 0.434 163 Y N -0.463 119.760 120.300 -0.130 0.000 2.242 163 Y HA -0.267 4.283 4.550 -0.000 0.000 0.291 163 Y C 2.454 178.385 175.900 0.052 0.000 1.137 163 Y CA 1.121 59.182 58.100 -0.063 0.000 1.181 163 Y CB -0.398 37.999 38.460 -0.105 0.000 0.989 163 Y HN 0.042 nan 8.280 nan 0.000 0.527 164 Y N 0.359 120.640 120.300 -0.032 0.000 2.089 164 Y HA -0.184 4.366 4.550 -0.000 0.000 0.282 164 Y C 2.357 178.164 175.900 -0.154 0.000 1.139 164 Y CA 1.824 59.849 58.100 -0.125 0.000 1.123 164 Y CB -0.496 37.885 38.460 -0.132 0.000 0.980 164 Y HN 0.018 nan 8.280 nan 0.000 0.493 165 R N -0.246 120.274 120.500 0.033 0.000 2.290 165 R HA 0.093 4.433 4.340 -0.000 0.000 0.197 165 R C -0.314 175.802 176.300 -0.305 0.000 0.913 165 R CA 0.182 56.211 56.100 -0.117 0.000 1.040 165 R CB -0.442 29.790 30.300 -0.114 0.000 0.992 165 R HN 0.191 nan 8.270 nan 0.000 0.500 166 D N 0.599 120.822 120.400 -0.294 0.000 2.359 166 D HA 0.279 4.919 4.640 -0.000 0.000 0.230 166 D C 0.612 176.825 176.300 -0.145 0.000 1.118 166 D CA -0.294 53.463 54.000 -0.405 0.000 0.844 166 D CB 1.613 42.275 40.800 -0.230 0.000 1.059 166 D HN 0.043 nan 8.370 nan 0.000 0.493 167 A N 4.937 127.695 122.820 -0.103 0.000 2.216 167 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 167 A C 1.591 179.212 177.584 0.061 0.000 1.160 167 A CA 0.708 52.742 52.037 -0.006 0.000 0.725 167 A CB 0.003 19.015 19.000 0.019 0.000 0.784 167 A HN 0.426 nan 8.150 nan 0.000 0.472 168 R N 0.331 120.894 120.500 0.104 0.000 2.432 168 R HA 0.132 4.472 4.340 -0.000 0.000 0.260 168 R C 0.635 177.029 176.300 0.157 0.000 0.935 168 R CA 0.666 56.852 56.100 0.142 0.000 1.080 168 R CB -0.506 29.904 30.300 0.183 0.000 1.155 168 R HN 0.623 nan 8.270 nan 0.000 0.531 169 S N -0.629 115.167 115.700 0.161 0.000 2.686 169 S HA 0.502 4.972 4.470 -0.000 0.000 0.270 169 S C 0.319 175.089 174.600 0.284 0.000 1.194 169 S CA -0.485 57.841 58.200 0.210 0.000 0.990 169 S CB 1.959 65.296 63.200 0.227 0.000 1.029 169 S HN 0.047 nan 8.310 nan 0.000 0.560 170 S N -1.584 114.263 115.700 0.245 0.000 2.618 170 S HA 0.456 4.926 4.470 -0.000 0.000 0.277 170 S C 0.527 175.016 174.600 -0.185 0.000 1.138 170 S CA -0.886 57.406 58.200 0.154 0.000 0.844 170 S CB 1.728 64.992 63.200 0.106 0.000 1.127 170 S HN 0.830 nan 8.310 nan 0.000 0.474 171 R N 1.041 121.243 120.500 -0.496 0.000 2.090 171 R HA 0.042 4.382 4.340 -0.000 0.000 0.228 171 R C -0.377 175.811 176.300 -0.187 0.000 1.110 171 R CA 1.277 56.912 56.100 -0.775 0.000 0.973 171 R CB -0.321 29.571 30.300 -0.679 0.000 0.869 171 R HN 0.737 nan 8.270 nan 0.000 0.440 172 N N 0.279 118.953 118.700 -0.044 0.000 2.456 172 N HA 0.257 4.997 4.740 -0.000 0.000 0.288 172 N C -0.701 174.915 175.510 0.177 0.000 1.059 172 N CA -0.533 52.546 53.050 0.048 0.000 0.946 172 N CB 0.937 39.412 38.487 -0.021 0.000 1.150 172 N HN 0.124 nan 8.380 nan 0.000 0.479 173 F N -1.957 117.953 119.950 -0.067 0.000 2.790 173 F HA 0.861 5.388 4.527 -0.000 0.000 0.337 173 F C -0.683 175.083 175.800 -0.057 0.000 1.163 173 F CA -1.245 56.727 58.000 -0.046 0.000 0.997 173 F CB 1.236 40.206 39.000 -0.051 0.000 1.437 173 F HN 0.241 nan 8.300 nan 0.000 0.512 174 S N 1.108 116.857 115.700 0.082 0.000 2.536 174 S HA 0.733 5.203 4.470 -0.000 0.000 0.287 174 S C -1.509 173.034 174.600 -0.094 0.000 1.101 174 S CA -0.671 57.438 58.200 -0.151 0.000 0.950 174 S CB 1.885 65.025 63.200 -0.100 0.000 1.056 174 S HN 0.806 nan 8.310 nan 0.000 0.481 175 L N 2.152 123.205 121.223 -0.283 0.000 2.401 175 L HA 0.939 5.279 4.340 -0.000 0.000 0.266 175 L C -1.173 175.485 176.870 -0.353 0.000 0.991 175 L CA -0.459 54.283 54.840 -0.163 0.000 0.818 175 L CB 1.615 43.672 42.059 -0.004 0.000 1.321 175 L HN 0.811 nan 8.230 nan 0.000 0.413 176 A N 5.425 128.119 122.820 -0.209 0.000 2.414 176 A HA 0.837 5.157 4.320 -0.000 0.000 0.306 176 A C -1.301 176.297 177.584 0.022 0.000 1.054 176 A CA -0.539 51.416 52.037 -0.137 0.000 0.724 176 A CB 1.383 20.354 19.000 -0.048 0.000 1.267 176 A HN 0.637 nan 8.150 nan 0.000 0.418 177 I N 1.673 122.285 120.570 0.070 0.000 2.545 177 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 177 I C -1.365 174.843 176.117 0.152 0.000 1.040 177 I CA -0.637 60.742 61.300 0.131 0.000 1.068 177 I CB 2.088 40.155 38.000 0.112 0.000 1.251 177 I HN 0.430 nan 8.210 nan 0.000 0.424 178 I N 4.389 125.059 120.570 0.166 0.000 2.420 178 I HA 0.281 4.451 4.170 -0.000 0.000 0.282 178 I C -0.530 175.645 176.117 0.096 0.000 1.019 178 I CA -0.055 61.313 61.300 0.114 0.000 1.130 178 I CB 1.283 39.334 38.000 0.084 0.000 1.262 178 I HN 0.459 nan 8.210 nan 0.000 0.454 179 D N 3.742 124.205 120.400 0.106 0.000 2.181 179 D HA 0.307 4.947 4.640 -0.000 0.000 0.248 179 D C 0.856 177.172 176.300 0.027 0.000 1.020 179 D CA -0.703 53.348 54.000 0.084 0.000 0.891 179 D CB 1.367 42.264 40.800 0.162 0.000 1.187 179 D HN 0.513 nan 8.370 nan 0.000 0.443 180 K N 1.544 121.938 120.400 -0.011 0.000 2.632 180 K HA 0.036 4.356 4.320 -0.000 0.000 0.196 180 K C 0.017 176.621 176.600 0.007 0.000 1.023 180 K CA -0.139 56.141 56.287 -0.012 0.000 1.098 180 K CB -1.005 31.476 32.500 -0.032 0.000 0.862 180 K HN 0.476 nan 8.250 nan 0.000 0.504 184 L N 1.463 122.724 121.223 0.063 0.000 2.296 184 L HA 0.782 5.122 4.340 -0.000 0.000 0.286 184 L C -0.818 176.115 176.870 0.104 0.000 1.023 184 L CA -0.378 54.517 54.840 0.091 0.000 0.812 184 L CB 2.016 44.131 42.059 0.093 0.000 1.223 184 L HN 0.482 nan 8.230 nan 0.000 0.421 185 T N 5.090 119.718 114.554 0.123 0.000 2.815 185 T HA 0.361 4.711 4.350 -0.000 0.000 0.289 185 T C -1.028 173.769 174.700 0.161 0.000 1.000 185 T CA -0.081 62.089 62.100 0.117 0.000 0.958 185 T CB 0.681 69.593 68.868 0.072 0.000 0.944 185 T HN 0.370 nan 8.240 nan 0.000 0.442 186 F N 4.322 124.281 119.950 0.016 0.000 2.366 186 F HA 0.448 4.975 4.527 -0.000 0.000 0.366 186 F C -0.011 175.787 175.800 -0.004 0.000 1.096 186 F CA -0.996 57.012 58.000 0.014 0.000 1.060 186 F CB 0.684 39.693 39.000 0.015 0.000 1.282 186 F HN 0.276 nan 8.300 nan 0.000 0.450 187 K N 5.988 126.269 120.400 -0.199 0.000 2.258 187 K HA 0.355 4.675 4.320 -0.000 0.000 0.284 187 K C -0.532 175.926 176.600 -0.235 0.000 1.051 187 K CA -0.630 55.567 56.287 -0.150 0.000 0.923 187 K CB 1.634 34.034 32.500 -0.166 0.000 1.046 187 K HN 0.552 nan 8.250 nan 0.000 0.474 188 K N 1.628 121.988 120.400 -0.067 0.000 2.267 188 K HA 0.211 4.531 4.320 -0.000 0.000 0.246 188 K C -0.595 175.942 176.600 -0.104 0.000 0.954 188 K CA -0.741 55.523 56.287 -0.038 0.000 0.824 188 K CB 1.233 33.811 32.500 0.130 0.000 1.167 188 K HN 0.587 nan 8.250 nan 0.000 0.431 189 N N 0.557 119.186 118.700 -0.119 0.000 2.756 189 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 189 N C -1.472 173.900 175.510 -0.230 0.000 1.062 189 N CA 0.108 53.079 53.050 -0.133 0.000 0.696 189 N CB -0.872 37.574 38.487 -0.069 0.000 0.946 189 N HN 0.193 nan 8.380 nan 0.000 0.548 190 L N 0.666 121.625 121.223 -0.441 0.000 2.357 190 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 190 L C 0.583 177.132 176.870 -0.535 0.000 1.080 190 L CA 0.248 54.699 54.840 -0.648 0.000 0.803 190 L CB 1.285 42.574 42.059 -1.283 0.000 1.174 190 L HN 0.179 nan 8.230 nan 0.000 0.443 191 Q N 0.840 120.495 119.800 -0.243 0.000 2.413 191 Q HA 0.511 4.851 4.340 -0.000 0.000 0.276 191 Q C -1.249 174.850 176.000 0.166 0.000 1.099 191 Q CA -1.031 54.766 55.803 -0.010 0.000 0.814 191 Q CB 2.824 31.541 28.738 -0.035 0.000 1.379 191 Q HN 0.286 nan 8.270 nan 0.000 0.436 192 V N 2.568 122.568 119.914 0.144 0.000 2.637 192 V HA 0.137 4.256 4.120 -0.000 0.000 0.296 192 V C 0.112 176.244 176.094 0.064 0.000 1.046 192 V CA 0.452 62.805 62.300 0.089 0.000 1.066 192 V CB 0.835 32.614 31.823 -0.073 0.000 0.968 192 V HN 0.657 nan 8.190 nan 0.000 0.483 193 E N 3.227 123.471 120.200 0.075 0.000 2.429 193 E HA 0.423 4.773 4.350 -0.000 0.000 0.276 193 E C -0.635 176.018 176.600 0.088 0.000 0.953 193 E CA -0.903 55.545 56.400 0.081 0.000 0.787 193 E CB 1.630 31.368 29.700 0.063 0.000 1.307 193 E HN 0.617 nan 8.360 nan 0.000 0.458 194 N N 0.117 118.883 118.700 0.109 0.000 2.862 194 N HA -0.137 4.603 4.740 -0.000 0.000 0.246 194 N C -0.676 174.933 175.510 0.166 0.000 1.111 194 N CA 0.655 53.774 53.050 0.116 0.000 0.688 194 N CB -1.425 37.111 38.487 0.082 0.000 1.018 194 N HN 0.479 nan 8.380 nan 0.000 0.556 195 M N 0.436 120.180 119.600 0.241 0.000 2.235 195 M HA 0.161 4.641 4.480 -0.000 0.000 0.351 195 M C 0.672 177.173 176.300 0.336 0.000 1.178 195 M CA 0.235 55.757 55.300 0.370 0.000 1.143 195 M CB 1.022 33.974 32.600 0.586 0.000 1.530 195 M HN -0.135 nan 8.290 nan 0.000 0.461 196 K N 2.425 122.963 120.400 0.230 0.000 2.281 196 K HA 0.185 4.505 4.320 -0.000 0.000 0.272 196 K C -0.707 175.895 176.600 0.004 0.000 1.048 196 K CA 0.092 56.471 56.287 0.153 0.000 0.898 196 K CB 1.099 33.663 32.500 0.107 0.000 1.128 196 K HN 0.741 nan 8.250 nan 0.000 0.460 197 W N 0.420 121.768 121.300 0.079 0.000 2.340 197 W HA 0.015 4.675 4.660 -0.000 0.000 0.250 197 W C 1.341 177.665 176.519 -0.325 0.000 0.952 197 W CA -0.260 56.962 57.345 -0.205 0.000 1.219 197 W CB 0.459 29.852 29.460 -0.113 0.000 0.921 197 W HN 0.640 nan 8.180 nan 0.000 0.603 198 D N 1.366 121.842 120.400 0.127 0.000 2.157 198 D HA -0.288 4.352 4.640 -0.000 0.000 0.191 198 D C 1.880 178.185 176.300 0.008 0.000 1.004 198 D CA 2.305 56.350 54.000 0.076 0.000 0.854 198 D CB -0.421 40.453 40.800 0.122 0.000 0.936 198 D HN 0.199 nan 8.370 nan 0.000 0.446 199 F N -0.427 119.554 119.950 0.051 0.000 2.411 199 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 199 F C 1.812 177.632 175.800 0.034 0.000 1.077 199 F CA 0.801 58.813 58.000 0.020 0.000 1.439 199 F CB -0.880 38.106 39.000 -0.023 0.000 1.085 199 F HN -0.009 nan 8.300 nan 0.000 0.564 200 A N 1.559 124.010 122.820 -0.614 0.000 2.209 200 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 200 A C 2.340 179.860 177.584 -0.106 0.000 1.158 200 A CA 1.032 52.843 52.037 -0.377 0.000 0.742 200 A CB -0.733 18.076 19.000 -0.319 0.000 0.790 200 A HN 0.680 nan 8.150 nan 0.000 0.472 201 K N -0.528 119.839 120.400 -0.055 0.000 2.167 201 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 201 K C -0.022 176.586 176.600 0.013 0.000 1.052 201 K CA 1.192 57.472 56.287 -0.013 0.000 0.956 201 K CB -0.204 32.295 32.500 -0.002 0.000 0.735 201 K HN 0.186 nan 8.250 nan 0.000 0.451 202 D N 1.303 121.727 120.400 0.041 0.000 2.324 202 D HA 0.118 4.758 4.640 -0.000 0.000 0.235 202 D C 0.192 176.522 176.300 0.050 0.000 1.095 202 D CA 0.415 54.445 54.000 0.049 0.000 0.871 202 D CB 0.091 40.934 40.800 0.071 0.000 0.906 202 D HN 0.298 nan 8.370 nan 0.000 0.522 203 I N 2.221 122.819 120.570 0.046 0.000 2.362 203 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 203 I C 0.040 176.172 176.117 0.025 0.000 0.994 203 I CA -0.719 60.610 61.300 0.048 0.000 1.158 203 I CB 1.140 39.185 38.000 0.076 0.000 1.315 203 I HN -0.267 nan 8.210 nan 0.000 0.451 204 K N 4.946 125.354 120.400 0.013 0.000 2.502 204 K HA 0.776 5.096 4.320 -0.000 0.000 0.257 204 K C -0.160 176.421 176.600 -0.032 0.000 0.938 204 K CA -0.478 55.805 56.287 -0.006 0.000 0.819 204 K CB 1.937 34.427 32.500 -0.017 0.000 1.333 204 K HN 0.722 nan 8.250 nan 0.000 0.434 205 G N 1.662 110.428 108.800 -0.057 0.000 2.752 205 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.234 205 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.234 205 G C -0.438 174.417 174.900 -0.075 0.000 1.367 205 G CA 0.417 45.408 45.100 -0.182 0.000 0.879 205 G HN 1.127 nan 8.290 nan 0.000 0.563 206 Y N -1.806 118.499 120.300 0.008 0.000 2.696 206 Y HA 0.631 5.181 4.550 -0.000 0.000 0.255 206 Y C 1.148 177.051 175.900 0.007 0.000 1.103 206 Y CA 0.063 58.168 58.100 0.009 0.000 1.126 206 Y CB -0.058 38.407 38.460 0.008 0.000 1.197 206 Y HN 1.745 nan 8.280 nan 0.000 0.574 207 G N 0.710 109.473 108.800 -0.061 0.000 2.684 207 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.107 207 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.107 207 G C 0.885 175.741 174.900 -0.074 0.000 1.201 207 G CA 0.237 45.328 45.100 -0.014 0.000 1.113 207 G HN 0.361 nan 8.290 nan 0.000 0.356 208 T N -0.644 113.835 114.554 -0.125 0.000 3.037 208 T HA 0.285 4.635 4.350 -0.000 0.000 0.251 208 T C 1.047 175.678 174.700 -0.115 0.000 1.079 208 T CA 1.055 63.098 62.100 -0.096 0.000 1.067 208 T CB 0.317 69.145 68.868 -0.067 0.000 0.948 208 T HN 0.427 nan 8.240 nan 0.000 0.496 209 Q N 1.329 121.020 119.800 -0.183 0.000 2.289 209 Q HA 0.148 4.488 4.340 -0.000 0.000 0.273 209 Q C 0.577 176.519 176.000 -0.096 0.000 1.029 209 Q CA 0.135 55.848 55.803 -0.150 0.000 0.896 209 Q CB 0.625 29.239 28.738 -0.207 0.000 1.182 209 Q HN 0.388 nan 8.270 nan 0.000 0.385 210 K N 3.600 123.961 120.400 -0.065 0.000 2.323 210 K HA 0.127 4.447 4.320 -0.000 0.000 0.197 210 K C 0.713 177.293 176.600 -0.034 0.000 1.043 210 K CA 0.447 56.709 56.287 -0.043 0.000 0.997 210 K CB 0.215 32.695 32.500 -0.032 0.000 0.807 210 K HN 0.635 nan 8.250 nan 0.000 0.497 211 I N 0.000 120.547 120.570 -0.038 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494