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 2w8e_1_B DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHXXXXP EPYIDVNLVV DATA SEQUENCE KFRER 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 0.000 175.977 176.000 -0.038 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 2 A N 2.180 124.984 122.820 -0.027 0.000 1.873 2 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 2 A C 1.902 179.467 177.584 -0.030 0.000 1.193 2 A CA 2.234 54.255 52.037 -0.028 0.000 0.629 2 A CB -1.187 17.801 19.000 -0.020 0.000 0.826 2 A HN 0.552 nan 8.150 nan 0.000 0.447 3 N N -0.833 117.856 118.700 -0.019 0.000 2.142 3 N HA -0.107 4.632 4.740 -0.001 0.000 0.186 3 N C 1.618 177.100 175.510 -0.047 0.000 1.023 3 N CA 1.180 54.234 53.050 0.008 0.000 0.852 3 N CB -0.181 38.327 38.487 0.034 0.000 0.998 3 N HN 0.395 nan 8.380 nan 0.000 0.424 4 L N 0.892 122.048 121.223 -0.112 0.000 2.093 4 L HA 0.017 4.356 4.340 -0.001 0.000 0.208 4 L C 1.921 178.619 176.870 -0.287 0.000 1.085 4 L CA 1.396 56.087 54.840 -0.248 0.000 0.755 4 L CB -0.420 41.528 42.059 -0.185 0.000 0.904 4 L HN 0.216 nan 8.230 nan 0.000 0.435 5 M N -0.968 118.531 119.600 -0.168 0.000 2.065 5 M HA -0.264 4.215 4.480 -0.001 0.000 0.259 5 M C 2.425 178.636 176.300 -0.149 0.000 1.069 5 M CA 1.932 57.147 55.300 -0.141 0.000 1.110 5 M CB -0.402 32.152 32.600 -0.078 0.000 1.328 5 M HN 0.178 nan 8.290 nan 0.000 0.405 6 R N 0.037 120.480 120.500 -0.095 0.000 2.083 6 R HA -0.191 4.149 4.340 -0.001 0.000 0.237 6 R C 2.179 178.414 176.300 -0.109 0.000 1.137 6 R CA 1.499 57.578 56.100 -0.035 0.000 0.951 6 R CB -0.771 29.571 30.300 0.069 0.000 0.851 6 R HN 0.253 nan 8.270 nan 0.000 0.434 7 L N 1.672 122.713 121.223 -0.303 0.000 2.012 7 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 7 L C 1.760 178.140 176.870 -0.816 0.000 1.073 7 L CA 1.899 56.223 54.840 -0.861 0.000 0.748 7 L CB -0.276 40.998 42.059 -1.307 0.000 0.891 7 L HN 0.010 nan 8.230 nan 0.000 0.431 8 K N -1.138 118.824 120.400 -0.729 0.000 2.057 8 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 8 K C 2.338 178.716 176.600 -0.369 0.000 1.049 8 K CA 1.392 57.280 56.287 -0.664 0.000 0.931 8 K CB -0.394 31.878 32.500 -0.379 0.000 0.714 8 K HN 0.391 nan 8.250 nan 0.000 0.440 9 S N 1.377 116.948 115.700 -0.215 0.000 2.359 9 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 9 S C 1.440 175.975 174.600 -0.109 0.000 1.035 9 S CA 1.826 59.968 58.200 -0.096 0.000 1.018 9 S CB -0.270 62.893 63.200 -0.061 0.000 0.876 9 S HN 0.202 nan 8.310 nan 0.000 0.448 10 D N 1.101 121.403 120.400 -0.162 0.000 2.117 10 D HA -0.020 4.619 4.640 -0.001 0.000 0.198 10 D C 1.980 178.176 176.300 -0.174 0.000 0.982 10 D CA 0.885 54.817 54.000 -0.114 0.000 0.828 10 D CB -0.434 40.337 40.800 -0.048 0.000 0.967 10 D HN 0.384 nan 8.370 nan 0.000 0.464 11 L N -0.771 120.213 121.223 -0.399 0.000 2.093 11 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 11 L C 1.747 178.453 176.870 -0.274 0.000 1.085 11 L CA 0.895 55.441 54.840 -0.490 0.000 0.755 11 L CB -0.102 41.363 42.059 -0.990 0.000 0.904 11 L HN -0.002 nan 8.230 nan 0.000 0.435 12 F N -1.499 118.439 119.950 -0.019 0.000 2.637 12 F HA 0.129 4.655 4.527 -0.001 0.000 0.284 12 F C 1.979 177.787 175.800 0.013 0.000 1.105 12 F CA -0.113 57.895 58.000 0.013 0.000 1.356 12 F CB -0.484 38.518 39.000 0.004 0.000 1.096 12 F HN -0.011 nan 8.300 nan 0.000 0.616 13 N N 0.318 119.112 118.700 0.157 0.000 2.405 13 N HA 0.045 4.784 4.740 -0.001 0.000 0.175 13 N C 1.855 177.407 175.510 0.070 0.000 1.051 13 N CA 0.789 53.898 53.050 0.098 0.000 0.899 13 N CB -0.312 38.211 38.487 0.060 0.000 1.000 13 N HN 0.296 nan 8.380 nan 0.000 0.451 14 R N 0.540 121.074 120.500 0.057 0.000 2.427 14 R HA 0.430 4.769 4.340 -0.001 0.000 0.262 14 R C 0.257 176.590 176.300 0.055 0.000 0.943 14 R CA 0.102 56.227 56.100 0.043 0.000 1.081 14 R CB -0.820 29.494 30.300 0.024 0.000 1.166 14 R HN 0.337 nan 8.270 nan 0.000 0.534 15 S N -0.938 114.809 115.700 0.077 0.000 2.578 15 S HA 0.636 5.106 4.470 -0.001 0.000 0.272 15 S C -3.304 171.360 174.600 0.107 0.000 1.145 15 S CA -1.370 56.883 58.200 0.087 0.000 0.835 15 S CB 1.550 64.805 63.200 0.092 0.000 1.104 15 S HN 0.169 nan 8.310 nan 0.000 0.458 16 P HA 0.416 nan 4.420 nan 0.000 0.282 16 P C -0.562 176.819 177.300 0.136 0.000 1.249 16 P CA -0.704 62.456 63.100 0.100 0.000 0.806 16 P CB 0.481 32.226 31.700 0.075 0.000 0.984 17 M N 2.307 121.992 119.600 0.141 0.000 2.245 17 M HA 0.115 4.595 4.480 -0.001 0.000 0.330 17 M C -0.320 176.102 176.300 0.203 0.000 1.098 17 M CA -0.491 54.927 55.300 0.196 0.000 1.172 17 M CB 0.219 32.930 32.600 0.185 0.000 1.467 17 M HN 0.353 nan 8.290 nan 0.000 0.454 18 Y N 6.261 126.630 120.300 0.114 0.000 2.721 18 Y HA 0.131 4.680 4.550 -0.001 0.000 0.329 18 Y C -1.765 174.137 175.900 0.004 0.000 1.211 18 Y CA -1.423 56.695 58.100 0.029 0.000 1.512 18 Y CB 0.266 38.733 38.460 0.012 0.000 1.249 18 Y HN 0.437 nan 8.280 nan 0.000 0.549 19 P HA 0.216 nan 4.420 nan 0.000 0.257 19 P C 0.208 177.169 177.300 -0.566 0.000 1.325 19 P CA 0.950 63.837 63.100 -0.354 0.000 0.850 19 P CB -0.169 31.397 31.700 -0.222 0.000 1.324 20 G N 1.482 109.418 108.800 -1.440 0.000 2.795 20 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.664 20 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.664 20 G C -3.063 171.234 174.900 -1.004 0.000 1.381 20 G CA -0.824 43.434 45.100 -1.402 0.000 0.853 20 G HN 0.099 nan 8.290 nan 0.000 0.545 21 P HA 0.471 nan 4.420 nan 0.000 0.272 21 P C 0.358 177.579 177.300 -0.132 0.000 1.240 21 P CA 0.681 63.572 63.100 -0.348 0.000 0.791 21 P CB 1.139 32.597 31.700 -0.403 0.000 0.978 22 T N -3.364 111.157 114.554 -0.055 0.000 2.838 22 T HA 0.369 4.718 4.350 -0.001 0.000 0.292 22 T C 1.005 175.724 174.700 0.031 0.000 1.113 22 T CA -0.877 61.235 62.100 0.020 0.000 1.008 22 T CB 1.373 70.239 68.868 -0.004 0.000 1.259 22 T HN 0.152 nan 8.240 nan 0.000 0.520 23 K N -0.017 120.408 120.400 0.042 0.000 2.160 23 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 23 K C 1.036 177.641 176.600 0.008 0.000 1.047 23 K CA 2.007 58.311 56.287 0.028 0.000 0.930 23 K CB -0.139 32.332 32.500 -0.049 0.000 0.720 23 K HN 0.519 nan 8.250 nan 0.000 0.450 24 D N -0.016 120.382 120.400 -0.003 0.000 2.327 24 D HA -0.014 4.625 4.640 -0.001 0.000 0.205 24 D C -0.367 175.935 176.300 0.004 0.000 0.989 24 D CA 0.889 54.886 54.000 -0.004 0.000 0.873 24 D CB 0.287 41.081 40.800 -0.010 0.000 0.955 24 D HN 0.147 nan 8.370 nan 0.000 0.515 25 D N 0.791 121.193 120.400 0.004 0.000 2.513 25 D HA 0.168 4.807 4.640 -0.001 0.000 0.295 25 D C -2.465 173.834 176.300 -0.002 0.000 1.202 25 D CA -1.234 52.772 54.000 0.009 0.000 0.849 25 D CB 1.965 42.780 40.800 0.025 0.000 1.116 25 D HN 0.040 nan 8.370 nan 0.000 0.502 26 P HA 0.244 nan 4.420 nan 0.000 0.274 26 P C -0.693 176.593 177.300 -0.023 0.000 1.256 26 P CA -0.628 62.465 63.100 -0.011 0.000 0.795 26 P CB 1.609 33.326 31.700 0.029 0.000 1.038 27 L N -0.218 120.980 121.223 -0.041 0.000 2.431 27 L HA 0.431 4.771 4.340 -0.001 0.000 0.266 27 L C -0.725 176.149 176.870 0.008 0.000 0.978 27 L CA -0.250 54.573 54.840 -0.029 0.000 0.822 27 L CB 2.239 44.234 42.059 -0.108 0.000 1.310 27 L HN 0.262 nan 8.230 nan 0.000 0.409 28 T N 3.368 117.953 114.554 0.051 0.000 2.758 28 T HA 0.489 4.839 4.350 -0.001 0.000 0.285 28 T C -0.585 174.189 174.700 0.124 0.000 0.981 28 T CA -0.278 61.860 62.100 0.064 0.000 0.965 28 T CB 1.438 70.335 68.868 0.049 0.000 0.927 28 T HN 0.242 nan 8.240 nan 0.000 0.448 29 V N 4.271 124.256 119.914 0.119 0.000 2.398 29 V HA 0.403 4.523 4.120 -0.001 0.000 0.286 29 V C 0.453 176.620 176.094 0.122 0.000 1.026 29 V CA -0.727 61.677 62.300 0.174 0.000 0.868 29 V CB 1.690 33.599 31.823 0.143 0.000 0.982 29 V HN 0.916 nan 8.190 nan 0.000 0.443 30 T N 6.931 121.561 114.554 0.127 0.000 2.767 30 T HA 0.631 4.980 4.350 -0.001 0.000 0.288 30 T C -0.305 174.414 174.700 0.031 0.000 0.963 30 T CA -0.224 61.913 62.100 0.062 0.000 1.019 30 T CB 0.614 69.506 68.868 0.040 0.000 0.923 30 T HN 0.336 nan 8.240 nan 0.000 0.468 31 L N 2.458 123.670 121.223 -0.018 0.000 2.346 31 L HA 0.843 5.182 4.340 -0.001 0.000 0.274 31 L C 0.486 177.260 176.870 -0.160 0.000 1.007 31 L CA -0.868 53.895 54.840 -0.127 0.000 0.818 31 L CB 2.053 44.036 42.059 -0.127 0.000 1.284 31 L HN 0.793 nan 8.230 nan 0.000 0.424 32 G N 1.631 110.242 108.800 -0.316 0.000 2.731 32 G HA2 0.640 4.600 3.960 -0.001 0.000 0.298 32 G HA3 0.640 4.600 3.960 -0.001 0.000 0.298 32 G C -1.668 172.942 174.900 -0.482 0.000 1.424 32 G CA -0.320 44.635 45.100 -0.242 0.000 1.029 32 G HN 0.230 nan 8.290 nan 0.000 0.518 33 F N 0.791 120.657 119.950 -0.141 0.000 2.443 33 F HA 0.566 5.092 4.527 -0.001 0.000 0.335 33 F C 0.672 176.433 175.800 -0.065 0.000 1.104 33 F CA -0.511 57.396 58.000 -0.156 0.000 1.013 33 F CB 2.831 41.643 39.000 -0.313 0.000 1.136 33 F HN 0.214 nan 8.300 nan 0.000 0.470 34 T N 4.781 119.421 114.554 0.143 0.000 2.842 34 T HA 0.317 4.666 4.350 -0.001 0.000 0.308 34 T C -0.771 173.973 174.700 0.074 0.000 1.041 34 T CA -0.425 61.728 62.100 0.089 0.000 0.964 34 T CB 0.624 69.538 68.868 0.078 0.000 0.972 34 T HN 0.289 nan 8.240 nan 0.000 0.460 35 L N 4.255 125.537 121.223 0.098 0.000 2.315 35 L HA 0.312 4.651 4.340 -0.001 0.000 0.283 35 L C 1.115 178.087 176.870 0.169 0.000 1.089 35 L CA 0.542 55.474 54.840 0.154 0.000 0.833 35 L CB 0.631 42.776 42.059 0.143 0.000 1.170 35 L HN 0.644 nan 8.230 nan 0.000 0.442 36 Q N 1.982 121.793 119.800 0.018 0.000 2.324 36 Q HA 0.196 4.536 4.340 -0.001 0.000 0.207 36 Q C -0.438 175.375 176.000 -0.312 0.000 0.928 36 Q CA 0.415 56.127 55.803 -0.151 0.000 0.890 36 Q CB 0.765 29.316 28.738 -0.311 0.000 1.001 36 Q HN 0.690 nan 8.270 nan 0.000 0.517 37 D N -0.730 119.588 120.400 -0.136 0.000 2.878 37 D HA 0.240 4.880 4.640 -0.001 0.000 0.211 37 D C -1.562 174.809 176.300 0.120 0.000 1.271 37 D CA -0.386 53.513 54.000 -0.170 0.000 0.845 37 D CB 1.422 42.133 40.800 -0.147 0.000 1.679 37 D HN -0.046 nan 8.370 nan 0.000 0.536 38 I N 4.086 124.804 120.570 0.246 0.000 2.308 38 I HA 0.135 4.305 4.170 -0.001 0.000 0.293 38 I C 1.355 177.592 176.117 0.199 0.000 1.078 38 I CA -0.355 61.014 61.300 0.116 0.000 1.292 38 I CB 1.459 39.392 38.000 -0.111 0.000 1.423 38 I HN 0.288 nan 8.210 nan 0.000 0.493 39 V N 6.421 126.410 119.914 0.125 0.000 2.992 39 V HA 0.134 4.253 4.120 -0.001 0.000 0.250 39 V C 0.652 176.851 176.094 0.177 0.000 1.090 39 V CA 1.261 63.644 62.300 0.138 0.000 1.101 39 V CB -0.009 31.851 31.823 0.063 0.000 0.743 39 V HN 0.810 nan 8.190 nan 0.000 0.468 40 K N -0.809 119.668 120.400 0.127 0.000 2.578 40 K HA 0.525 4.844 4.320 -0.001 0.000 0.269 40 K C -2.140 174.470 176.600 0.017 0.000 0.941 40 K CA -0.555 55.805 56.287 0.121 0.000 0.847 40 K CB 2.532 35.076 32.500 0.074 0.000 1.397 40 K HN -0.093 nan 8.250 nan 0.000 0.422 41 V N 2.352 122.291 119.914 0.042 0.000 2.656 41 V HA 0.350 4.470 4.120 -0.001 0.000 0.307 41 V C -1.227 174.879 176.094 0.020 0.000 1.051 41 V CA -0.676 61.609 62.300 -0.025 0.000 0.893 41 V CB 1.845 33.636 31.823 -0.052 0.000 0.999 41 V HN 0.774 nan 8.190 nan 0.000 0.426 42 D N 2.330 122.720 120.400 -0.016 0.000 2.454 42 D HA 0.227 4.866 4.640 -0.001 0.000 0.247 42 D C 1.048 177.339 176.300 -0.016 0.000 1.129 42 D CA -0.015 53.981 54.000 -0.007 0.000 0.877 42 D CB 1.909 42.701 40.800 -0.014 0.000 1.082 42 D HN 0.571 nan 8.370 nan 0.000 0.537 43 S N 1.366 117.068 115.700 0.002 0.000 2.522 43 S HA -0.134 4.336 4.470 -0.001 0.000 0.227 43 S C 1.755 176.350 174.600 -0.007 0.000 0.986 43 S CA 0.952 59.150 58.200 -0.003 0.000 0.929 43 S CB -0.050 63.156 63.200 0.011 0.000 0.769 43 S HN 0.323 nan 8.310 nan 0.000 0.529 44 S N 1.636 117.333 115.700 -0.005 0.000 2.470 44 S HA -0.037 4.432 4.470 -0.001 0.000 0.225 44 S C 1.719 176.311 174.600 -0.013 0.000 1.006 44 S CA 0.989 59.185 58.200 -0.006 0.000 0.934 44 S CB -0.766 62.434 63.200 -0.001 0.000 0.778 44 S HN 0.765 nan 8.310 nan 0.000 0.517 45 T N -2.434 112.107 114.554 -0.020 0.000 3.004 45 T HA 0.297 4.647 4.350 -0.001 0.000 0.266 45 T C 0.095 174.770 174.700 -0.043 0.000 0.986 45 T CA -0.116 61.968 62.100 -0.027 0.000 0.902 45 T CB -0.407 68.446 68.868 -0.025 0.000 1.118 45 T HN 0.241 nan 8.240 nan 0.000 0.522 46 N N 2.128 120.797 118.700 -0.053 0.000 2.727 46 N HA -0.127 4.613 4.740 -0.001 0.000 0.251 46 N C -0.970 174.461 175.510 -0.132 0.000 1.040 46 N CA 0.811 53.812 53.050 -0.081 0.000 0.712 46 N CB -1.349 37.099 38.487 -0.065 0.000 0.912 46 N HN 0.759 nan 8.380 nan 0.000 0.545 47 E N -0.542 119.575 120.200 -0.137 0.000 2.222 47 E HA 0.654 5.004 4.350 -0.001 0.000 0.267 47 E C -0.545 175.920 176.600 -0.225 0.000 0.884 47 E CA -0.843 55.444 56.400 -0.189 0.000 0.764 47 E CB 2.288 31.928 29.700 -0.100 0.000 1.169 47 E HN -0.030 nan 8.360 nan 0.000 0.413 48 V N 2.426 122.105 119.914 -0.393 0.000 2.735 48 V HA 0.299 4.418 4.120 -0.001 0.000 0.310 48 V C -1.039 174.997 176.094 -0.096 0.000 1.061 48 V CA -0.934 61.191 62.300 -0.291 0.000 0.913 48 V CB 2.260 33.857 31.823 -0.376 0.000 1.005 48 V HN 0.637 nan 8.190 nan 0.000 0.428 49 D N 3.705 124.112 120.400 0.011 0.000 2.256 49 D HA 0.651 5.291 4.640 -0.001 0.000 0.240 49 D C -0.673 175.706 176.300 0.132 0.000 1.062 49 D CA -0.020 54.043 54.000 0.106 0.000 0.832 49 D CB 1.692 42.527 40.800 0.059 0.000 1.135 49 D HN 0.286 nan 8.370 nan 0.000 0.484 50 L N 1.522 122.874 121.223 0.215 0.000 2.346 50 L HA 0.592 4.932 4.340 -0.001 0.000 0.274 50 L C -0.586 176.375 176.870 0.151 0.000 1.007 50 L CA -1.206 53.767 54.840 0.221 0.000 0.818 50 L CB 2.082 44.342 42.059 0.336 0.000 1.284 50 L HN -0.006 nan 8.230 nan 0.000 0.424 51 V N 3.200 123.166 119.914 0.087 0.000 2.384 51 V HA 0.506 4.625 4.120 -0.001 0.000 0.287 51 V C -0.879 175.221 176.094 0.010 0.000 1.020 51 V CA -0.494 61.773 62.300 -0.055 0.000 0.850 51 V CB 1.122 32.896 31.823 -0.082 0.000 0.987 51 V HN 0.671 nan 8.190 nan 0.000 0.436 52 Y N 3.437 123.735 120.300 -0.003 0.000 2.655 52 Y HA 0.804 5.353 4.550 -0.001 0.000 0.336 52 Y C -1.830 174.119 175.900 0.082 0.000 1.154 52 Y CA -1.927 56.154 58.100 -0.032 0.000 1.055 52 Y CB 1.197 39.703 38.460 0.076 0.000 1.295 52 Y HN 0.391 nan 8.280 nan 0.000 0.465 53 Y N 0.768 121.193 120.300 0.208 0.000 2.341 53 Y HA 0.495 5.045 4.550 -0.000 0.000 0.337 53 Y C -0.202 175.736 175.900 0.064 0.000 1.014 53 Y CA -1.984 56.152 58.100 0.059 0.000 1.111 53 Y CB 1.760 40.208 38.460 -0.019 0.000 1.194 53 Y HN 0.731 nan 8.280 nan 0.000 0.462 54 E N 3.091 123.319 120.200 0.046 0.000 2.141 54 E HA 0.189 4.539 4.350 -0.001 0.000 0.259 54 E C -1.077 175.330 176.600 -0.322 0.000 0.883 54 E CA -0.661 55.527 56.400 -0.352 0.000 0.744 54 E CB 0.911 30.401 29.700 -0.350 0.000 1.150 54 E HN 0.731 nan 8.360 nan 0.000 0.420 55 Q N 4.054 123.668 119.800 -0.310 0.000 2.295 55 Q HA 0.116 4.456 4.340 -0.001 0.000 0.259 55 Q C -0.982 174.921 176.000 -0.161 0.000 0.976 55 Q CA -0.084 55.600 55.803 -0.198 0.000 0.923 55 Q CB 0.813 29.471 28.738 -0.134 0.000 1.185 55 Q HN 0.543 nan 8.270 nan 0.000 0.410 56 Q N 4.083 123.864 119.800 -0.031 0.000 2.333 56 Q HA 0.543 4.882 4.340 -0.001 0.000 0.267 56 Q C -1.068 175.058 176.000 0.211 0.000 1.012 56 Q CA -0.594 55.304 55.803 0.159 0.000 0.824 56 Q CB 2.279 31.227 28.738 0.350 0.000 1.290 56 Q HN 0.472 nan 8.270 nan 0.000 0.449 57 R N 2.010 122.641 120.500 0.219 0.000 2.628 57 R HA 0.674 5.014 4.340 -0.001 0.000 0.288 57 R C -1.293 175.199 176.300 0.320 0.000 0.980 57 R CA -0.691 55.463 56.100 0.089 0.000 0.891 57 R CB 1.699 31.991 30.300 -0.014 0.000 1.188 57 R HN 0.794 nan 8.270 nan 0.000 0.450 58 W N 0.688 122.006 121.300 0.030 0.000 2.923 58 W HA 0.578 5.238 4.660 -0.001 0.000 0.373 58 W C -1.915 174.598 176.519 -0.011 0.000 1.205 58 W CA -1.036 56.326 57.345 0.029 0.000 1.180 58 W CB 1.188 30.709 29.460 0.102 0.000 1.477 58 W HN 0.305 nan 8.180 nan 0.000 0.581 59 K N 1.825 122.313 120.400 0.146 0.000 2.553 59 K HA 0.569 4.888 4.320 -0.001 0.000 0.250 59 K C -1.952 174.662 176.600 0.025 0.000 0.953 59 K CA -0.615 55.655 56.287 -0.028 0.000 0.800 59 K CB 1.609 34.077 32.500 -0.054 0.000 1.243 59 K HN 0.715 nan 8.250 nan 0.000 0.435 60 L N 3.903 125.096 121.223 -0.051 0.000 2.362 60 L HA 0.342 4.681 4.340 -0.001 0.000 0.275 60 L C 0.919 177.725 176.870 -0.106 0.000 0.998 60 L CA -1.006 53.746 54.840 -0.146 0.000 0.820 60 L CB 1.671 43.590 42.059 -0.234 0.000 1.270 60 L HN 0.665 nan 8.230 nan 0.000 0.415 61 N N 0.790 119.433 118.700 -0.094 0.000 2.205 61 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 61 N C 1.730 177.233 175.510 -0.013 0.000 1.015 61 N CA 1.584 54.607 53.050 -0.046 0.000 0.862 61 N CB 0.023 38.496 38.487 -0.024 0.000 0.986 61 N HN 0.717 nan 8.380 nan 0.000 0.429 62 S N -0.227 115.461 115.700 -0.019 0.000 2.555 62 S HA 0.072 4.541 4.470 -0.001 0.000 0.230 62 S C 1.525 176.174 174.600 0.082 0.000 0.978 62 S CA 0.278 58.503 58.200 0.041 0.000 0.934 62 S CB -0.231 63.007 63.200 0.064 0.000 0.766 62 S HN 0.240 nan 8.310 nan 0.000 0.533 63 L N 0.434 121.704 121.223 0.077 0.000 2.667 63 L HA 0.401 4.741 4.340 -0.001 0.000 0.232 63 L C 0.480 177.491 176.870 0.235 0.000 1.138 63 L CA -0.187 54.753 54.840 0.167 0.000 0.921 63 L CB -0.126 42.022 42.059 0.148 0.000 1.180 63 L HN 0.277 nan 8.230 nan 0.000 0.487 64 M N 0.413 120.087 119.600 0.123 0.000 2.242 64 M HA 0.190 4.670 4.480 -0.001 0.000 0.344 64 M C -0.650 175.808 176.300 0.264 0.000 1.140 64 M CA 0.297 55.632 55.300 0.059 0.000 1.160 64 M CB 0.592 33.187 32.600 -0.008 0.000 1.491 64 M HN 0.133 nan 8.290 nan 0.000 0.459 65 W N 1.006 122.344 121.300 0.065 0.000 3.075 65 W HA 0.521 5.180 4.660 -0.001 0.000 0.334 65 W C -1.757 174.854 176.519 0.154 0.000 1.243 65 W CA -1.057 56.340 57.345 0.087 0.000 1.170 65 W CB 0.484 29.918 29.460 -0.045 0.000 1.452 65 W HN 0.418 nan 8.180 nan 0.000 0.572 66 D N 2.165 122.782 120.400 0.361 0.000 2.339 66 D HA 0.336 4.975 4.640 -0.001 0.000 0.241 66 D C -1.507 175.018 176.300 0.375 0.000 1.183 66 D CA -2.506 51.619 54.000 0.209 0.000 0.859 66 D CB 1.899 42.798 40.800 0.164 0.000 1.067 66 D HN 0.048 nan 8.370 nan 0.000 0.484 67 P HA -0.125 nan 4.420 nan 0.000 0.217 67 P C 0.836 178.246 177.300 0.183 0.000 1.148 67 P CA 0.895 64.131 63.100 0.228 0.000 0.828 67 P CB 0.231 31.875 31.700 -0.094 0.000 0.783 68 N N -0.512 118.237 118.700 0.081 0.000 2.512 68 N HA -0.098 4.641 4.740 -0.001 0.000 0.183 68 N C 1.198 176.703 175.510 -0.008 0.000 1.073 68 N CA 0.813 53.880 53.050 0.028 0.000 0.911 68 N CB -0.129 38.358 38.487 0.000 0.000 0.964 68 N HN 0.416 nan 8.380 nan 0.000 0.447 69 E N -0.588 119.603 120.200 -0.015 0.000 2.447 69 E HA -0.014 4.336 4.350 -0.001 0.000 0.195 69 E C -0.141 176.141 176.600 -0.531 0.000 1.028 69 E CA 0.383 56.616 56.400 -0.279 0.000 0.876 69 E CB 0.269 29.744 29.700 -0.375 0.000 0.885 69 E HN 0.375 nan 8.360 nan 0.000 0.500 70 Y N -0.032 120.294 120.300 0.043 0.000 2.629 70 Y HA 0.295 4.845 4.550 -0.001 0.000 0.282 70 Y C 0.884 176.787 175.900 0.006 0.000 0.994 70 Y CA -0.306 57.789 58.100 -0.008 0.000 1.126 70 Y CB 1.224 39.646 38.460 -0.062 0.000 1.187 70 Y HN 0.033 nan 8.280 nan 0.000 0.600 71 G N 1.217 110.062 108.800 0.075 0.000 2.283 71 G HA2 -0.421 3.538 3.960 -0.001 0.000 0.280 71 G HA3 -0.421 3.538 3.960 -0.001 0.000 0.280 71 G C 0.461 175.408 174.900 0.078 0.000 1.029 71 G CA 0.741 45.873 45.100 0.054 0.000 0.840 71 G HN 0.771 nan 8.290 nan 0.000 0.505 72 N N -2.101 116.661 118.700 0.102 0.000 2.741 72 N HA -0.186 4.554 4.740 -0.001 0.000 0.250 72 N C 0.516 176.109 175.510 0.137 0.000 1.115 72 N CA 0.847 53.954 53.050 0.094 0.000 0.724 72 N CB -0.865 37.648 38.487 0.044 0.000 1.090 72 N HN 0.744 nan 8.380 nan 0.000 0.558 73 I N 0.701 121.401 120.570 0.216 0.000 2.598 73 I HA -0.030 4.140 4.170 -0.001 0.000 0.284 73 I C 1.801 178.197 176.117 0.466 0.000 1.140 73 I CA 0.654 62.120 61.300 0.277 0.000 1.420 73 I CB 0.719 38.839 38.000 0.199 0.000 1.387 73 I HN 0.237 nan 8.210 nan 0.000 0.553 74 T N 0.120 114.894 114.554 0.368 0.000 2.969 74 T HA 0.233 4.583 4.350 -0.001 0.000 0.250 74 T C -0.107 174.876 174.700 0.471 0.000 1.021 74 T CA -0.155 62.143 62.100 0.331 0.000 1.003 74 T CB -0.112 68.857 68.868 0.169 0.000 1.040 74 T HN 0.720 nan 8.240 nan 0.000 0.492 75 D N 0.572 121.265 120.400 0.489 0.000 2.639 75 D HA 0.584 5.223 4.640 -0.001 0.000 0.271 75 D C -0.986 175.562 176.300 0.414 0.000 1.254 75 D CA -1.126 53.133 54.000 0.432 0.000 0.810 75 D CB 0.900 41.791 40.800 0.152 0.000 1.351 75 D HN 0.311 nan 8.370 nan 0.000 0.427 76 F N -2.738 117.314 119.950 0.169 0.000 2.686 76 F HA 0.803 5.329 4.527 -0.001 0.000 0.311 76 F C -1.251 174.583 175.800 0.056 0.000 1.128 76 F CA -1.365 56.671 58.000 0.060 0.000 0.946 76 F CB 1.356 40.334 39.000 -0.036 0.000 1.336 76 F HN 0.166 nan 8.300 nan 0.000 0.457 77 R N 0.739 121.366 120.500 0.211 0.000 2.428 77 R HA 0.758 5.097 4.340 -0.001 0.000 0.294 77 R C -0.814 175.637 176.300 0.251 0.000 1.000 77 R CA -0.568 55.600 56.100 0.112 0.000 0.960 77 R CB 1.720 32.068 30.300 0.080 0.000 1.076 77 R HN 0.891 nan 8.270 nan 0.000 0.475 78 T N 0.126 114.772 114.554 0.153 0.000 2.932 78 T HA 0.263 4.612 4.350 -0.001 0.000 0.318 78 T C -0.902 173.827 174.700 0.048 0.000 1.265 78 T CA -0.604 61.609 62.100 0.189 0.000 1.036 78 T CB 1.185 70.295 68.868 0.402 0.000 1.209 78 T HN 0.544 nan 8.240 nan 0.000 0.484 79 S N 2.310 118.018 115.700 0.013 0.000 2.558 79 S HA 0.274 4.743 4.470 -0.001 0.000 0.293 79 S C 1.770 176.305 174.600 -0.108 0.000 1.292 79 S CA 0.332 58.510 58.200 -0.038 0.000 1.063 79 S CB 0.192 63.366 63.200 -0.044 0.000 0.831 79 S HN 0.958 nan 8.310 nan 0.000 0.499 80 A N 4.902 127.631 122.820 -0.152 0.000 2.024 80 A HA 0.055 4.374 4.320 -0.001 0.000 0.220 80 A C 2.342 179.796 177.584 -0.217 0.000 1.164 80 A CA 1.812 53.670 52.037 -0.298 0.000 0.643 80 A CB -1.271 17.395 19.000 -0.557 0.000 0.806 80 A HN 1.390 nan 8.150 nan 0.000 0.451 81 A N -0.315 122.415 122.820 -0.151 0.000 2.172 81 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 81 A C 1.462 178.954 177.584 -0.154 0.000 1.154 81 A CA 1.509 53.471 52.037 -0.124 0.000 0.701 81 A CB -0.343 18.605 19.000 -0.086 0.000 0.789 81 A HN 0.458 nan 8.150 nan 0.000 0.465 82 D N -0.250 120.009 120.400 -0.234 0.000 2.277 82 D HA 0.101 4.741 4.640 -0.001 0.000 0.208 82 D C 0.907 176.980 176.300 -0.377 0.000 0.962 82 D CA 0.831 54.567 54.000 -0.440 0.000 0.865 82 D CB -0.009 40.331 40.800 -0.767 0.000 0.939 82 D HN 0.735 nan 8.370 nan 0.000 0.510 83 I N -4.286 116.192 120.570 -0.153 0.000 2.957 83 I HA 0.476 4.645 4.170 -0.001 0.000 0.310 83 I C -0.616 175.599 176.117 0.163 0.000 1.063 83 I CA -1.496 59.848 61.300 0.073 0.000 1.033 83 I CB 1.783 39.874 38.000 0.153 0.000 1.230 83 I HN -0.241 nan 8.210 nan 0.000 0.447 84 W N 4.383 125.774 121.300 0.152 0.000 2.210 84 W HA 0.459 5.118 4.660 -0.001 0.000 0.330 84 W C -0.277 176.295 176.519 0.088 0.000 1.334 84 W CA 0.682 58.115 57.345 0.147 0.000 1.227 84 W CB 0.811 30.459 29.460 0.314 0.000 1.178 84 W HN 0.768 nan 8.180 nan 0.000 0.560 85 T N 5.082 119.068 114.554 -0.946 0.000 2.907 85 T HA 0.582 4.932 4.350 -0.001 0.000 0.292 85 T C -2.600 171.000 174.700 -1.834 0.000 1.043 85 T CA -2.169 59.265 62.100 -1.111 0.000 1.003 85 T CB 1.780 70.331 68.868 -0.527 0.000 1.084 85 T HN 0.324 nan 8.240 nan 0.000 0.483 86 P HA 0.237 nan 4.420 nan 0.000 0.277 86 P C -0.402 176.671 177.300 -0.378 0.000 1.240 86 P CA -0.252 62.273 63.100 -0.958 0.000 0.798 86 P CB 0.640 32.036 31.700 -0.505 0.000 0.979 87 D N 2.200 122.544 120.400 -0.092 0.000 3.085 87 D HA 0.049 4.689 4.640 -0.001 0.000 0.243 87 D C 0.111 176.519 176.300 0.180 0.000 1.232 87 D CA -0.281 53.763 54.000 0.073 0.000 0.913 87 D CB -0.530 40.382 40.800 0.186 0.000 1.108 87 D HN 0.093 nan 8.370 nan 0.000 0.468 88 I N 1.434 122.084 120.570 0.134 0.000 2.505 88 I HA 0.080 4.249 4.170 -0.001 0.000 0.287 88 I C 0.415 176.689 176.117 0.262 0.000 1.104 88 I CA 0.303 61.728 61.300 0.208 0.000 1.387 88 I CB 0.151 38.248 38.000 0.161 0.000 1.404 88 I HN -0.001 nan 8.210 nan 0.000 0.528 89 T N 5.406 120.149 114.554 0.314 0.000 2.861 89 T HA 0.583 4.933 4.350 -0.001 0.000 0.287 89 T C 0.146 174.934 174.700 0.146 0.000 1.003 89 T CA -0.570 61.694 62.100 0.272 0.000 0.977 89 T CB 1.979 71.055 68.868 0.346 0.000 0.996 89 T HN 0.681 nan 8.240 nan 0.000 0.448 90 A N 1.933 124.735 122.820 -0.031 0.000 2.488 90 A HA 0.389 4.709 4.320 -0.001 0.000 0.249 90 A C 0.241 177.813 177.584 -0.020 0.000 1.083 90 A CA -0.058 51.696 52.037 -0.471 0.000 0.768 90 A CB -0.090 18.628 19.000 -0.470 0.000 1.017 90 A HN 0.891 nan 8.150 nan 0.000 0.496 91 Y N 1.414 121.624 120.300 -0.150 0.000 2.523 91 Y HA 0.054 4.604 4.550 -0.001 0.000 0.279 91 Y C 1.798 177.725 175.900 0.044 0.000 1.139 91 Y CA 0.684 58.823 58.100 0.065 0.000 1.296 91 Y CB -0.092 38.415 38.460 0.079 0.000 1.045 91 Y HN 0.750 nan 8.280 nan 0.000 0.538 92 S N -1.665 114.107 115.700 0.119 0.000 2.977 92 S HA 0.191 4.660 4.470 -0.001 0.000 0.250 92 S C 0.201 174.870 174.600 0.115 0.000 1.005 92 S CA -0.436 57.834 58.200 0.115 0.000 1.081 92 S CB -0.620 62.657 63.200 0.128 0.000 1.018 92 S HN 0.146 nan 8.310 nan 0.000 0.539 93 S N 1.546 117.290 115.700 0.073 0.000 2.573 93 S HA 0.324 4.794 4.470 -0.001 0.000 0.277 93 S C 1.033 175.669 174.600 0.060 0.000 1.346 93 S CA 0.469 58.720 58.200 0.085 0.000 1.034 93 S CB 0.841 64.068 63.200 0.044 0.000 0.879 93 S HN 0.703 nan 8.310 nan 0.000 0.528 94 T N -0.884 113.705 114.554 0.058 0.000 3.003 94 T HA 0.399 4.748 4.350 -0.001 0.000 0.261 94 T C 0.393 175.103 174.700 0.016 0.000 1.003 94 T CA -0.572 61.544 62.100 0.027 0.000 0.917 94 T CB -0.028 68.847 68.868 0.012 0.000 1.084 94 T HN 0.576 nan 8.240 nan 0.000 0.522 95 R N 1.194 121.708 120.500 0.024 0.000 2.739 95 R HA 0.541 4.880 4.340 -0.001 0.000 0.271 95 R C -3.261 173.045 176.300 0.011 0.000 1.010 95 R CA -2.034 54.074 56.100 0.013 0.000 0.897 95 R CB 0.528 30.840 30.300 0.019 0.000 1.236 95 R HN 0.067 nan 8.270 nan 0.000 0.466 96 P HA 0.062 nan 4.420 nan 0.000 0.266 96 P C -0.157 177.151 177.300 0.013 0.000 1.195 96 P CA -0.353 62.744 63.100 -0.006 0.000 0.768 96 P CB 0.445 32.137 31.700 -0.014 0.000 0.838 97 V N 3.542 123.470 119.914 0.024 0.000 2.763 97 V HA -0.058 4.062 4.120 -0.001 0.000 0.306 97 V C 0.755 176.856 176.094 0.011 0.000 1.059 97 V CA 0.446 62.769 62.300 0.038 0.000 1.138 97 V CB -0.103 31.761 31.823 0.068 0.000 0.940 97 V HN 0.504 nan 8.190 nan 0.000 0.489 98 Q N 2.916 122.713 119.800 -0.005 0.000 2.278 98 Q HA 0.457 4.797 4.340 -0.001 0.000 0.257 98 Q C -0.891 175.087 176.000 -0.038 0.000 0.928 98 Q CA -0.588 55.204 55.803 -0.018 0.000 0.932 98 Q CB 2.039 30.765 28.738 -0.020 0.000 1.221 98 Q HN 0.586 nan 8.270 nan 0.000 0.434 99 V N 4.896 124.794 119.914 -0.026 0.000 2.432 99 V HA 0.105 4.225 4.120 -0.001 0.000 0.275 99 V C 0.771 176.843 176.094 -0.037 0.000 1.043 99 V CA 0.029 62.309 62.300 -0.033 0.000 0.925 99 V CB 0.918 32.738 31.823 -0.005 0.000 0.985 99 V HN 0.777 nan 8.190 nan 0.000 0.466 100 L N 3.802 124.993 121.223 -0.052 0.000 2.693 100 L HA 0.250 4.589 4.340 -0.001 0.000 0.235 100 L C 0.795 177.638 176.870 -0.045 0.000 1.127 100 L CA 0.184 54.998 54.840 -0.042 0.000 0.914 100 L CB 0.285 42.322 42.059 -0.037 0.000 1.193 100 L HN 0.766 nan 8.230 nan 0.000 0.502 101 S N -1.250 114.415 115.700 -0.059 0.000 2.634 101 S HA 0.718 5.187 4.470 -0.001 0.000 0.296 101 S C -2.817 171.762 174.600 -0.034 0.000 1.104 101 S CA -1.472 56.683 58.200 -0.075 0.000 0.920 101 S CB 1.623 64.734 63.200 -0.148 0.000 1.111 101 S HN -0.212 nan 8.310 nan 0.000 0.493 102 P HA 0.228 nan 4.420 nan 0.000 0.269 102 P C -0.950 176.396 177.300 0.077 0.000 1.209 102 P CA -0.209 62.901 63.100 0.017 0.000 0.776 102 P CB 0.217 31.922 31.700 0.008 0.000 0.876 103 Q N 2.272 122.142 119.800 0.117 0.000 2.673 103 Q HA 0.417 4.756 4.340 -0.001 0.000 0.224 103 Q C -0.252 175.850 176.000 0.169 0.000 1.226 103 Q CA 0.129 56.081 55.803 0.249 0.000 1.019 103 Q CB 0.033 28.880 28.738 0.183 0.000 1.312 103 Q HN 0.487 nan 8.270 nan 0.000 0.566 104 I N 0.435 121.141 120.570 0.227 0.000 2.619 104 I HA 0.665 4.835 4.170 -0.001 0.000 0.292 104 I C -0.513 175.713 176.117 0.182 0.000 1.100 104 I CA -1.081 60.287 61.300 0.113 0.000 1.043 104 I CB 2.160 40.201 38.000 0.069 0.000 1.239 104 I HN 0.260 nan 8.210 nan 0.000 0.420 105 A N 5.320 128.176 122.820 0.060 0.000 2.354 105 A HA 0.874 5.194 4.320 -0.001 0.000 0.321 105 A C -0.893 176.656 177.584 -0.058 0.000 1.125 105 A CA -0.595 51.467 52.037 0.042 0.000 0.799 105 A CB 1.730 20.668 19.000 -0.103 0.000 1.293 105 A HN 0.410 nan 8.150 nan 0.000 0.452 106 V N 1.447 121.298 119.914 -0.105 0.000 2.370 106 V HA 0.437 4.556 4.120 -0.001 0.000 0.283 106 V C -0.394 175.532 176.094 -0.280 0.000 1.023 106 V CA -0.409 61.788 62.300 -0.172 0.000 0.857 106 V CB 1.163 32.918 31.823 -0.114 0.000 0.985 106 V HN 0.596 nan 8.190 nan 0.000 0.443 107 V N 4.116 123.768 119.914 -0.437 0.000 2.459 107 V HA 0.536 4.656 4.120 -0.001 0.000 0.295 107 V C 0.304 176.264 176.094 -0.223 0.000 1.029 107 V CA -0.284 61.752 62.300 -0.439 0.000 0.874 107 V CB 1.925 33.329 31.823 -0.699 0.000 0.985 107 V HN 0.923 nan 8.190 nan 0.000 0.438 108 T N 2.189 116.641 114.554 -0.170 0.000 2.918 108 T HA 0.312 4.661 4.350 -0.001 0.000 0.286 108 T C 1.053 175.414 174.700 -0.564 0.000 1.026 108 T CA -0.134 61.846 62.100 -0.200 0.000 1.031 108 T CB 1.223 69.935 68.868 -0.259 0.000 1.046 108 T HN 0.996 nan 8.240 nan 0.000 0.479 109 H N 0.692 119.185 119.070 -0.961 0.000 2.489 109 H HA -0.069 4.487 4.556 -0.001 0.000 0.293 109 H C 1.366 176.135 175.328 -0.932 0.000 1.066 109 H CA 1.743 56.665 56.048 -1.877 0.000 1.305 109 H CB -0.126 28.692 29.762 -1.573 0.000 1.386 109 H HN 0.541 nan 8.280 nan 0.000 0.551 110 D N -0.340 119.425 120.400 -1.059 0.000 2.349 110 D HA 0.064 4.703 4.640 -0.001 0.000 0.224 110 D C 1.685 177.773 176.300 -0.353 0.000 1.029 110 D CA 0.580 54.219 54.000 -0.603 0.000 0.879 110 D CB -0.425 40.037 40.800 -0.564 0.000 0.906 110 D HN 0.666 nan 8.370 nan 0.000 0.528 111 G N 0.199 108.801 108.800 -0.331 0.000 2.176 111 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.232 111 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.232 111 G C 0.333 175.108 174.900 -0.209 0.000 0.986 111 G CA 0.253 45.244 45.100 -0.182 0.000 0.643 111 G HN 0.741 nan 8.290 nan 0.000 0.522 112 S N -0.399 115.137 115.700 -0.273 0.000 2.564 112 S HA 0.676 5.146 4.470 -0.001 0.000 0.278 112 S C 0.048 174.417 174.600 -0.385 0.000 1.333 112 S CA -0.171 57.846 58.200 -0.306 0.000 1.048 112 S CB 2.623 65.666 63.200 -0.261 0.000 0.900 112 S HN 1.067 nan 8.310 nan 0.000 0.505 113 V N 3.906 123.461 119.914 -0.599 0.000 2.604 113 V HA 0.555 4.675 4.120 -0.001 0.000 0.305 113 V C -0.295 175.393 176.094 -0.676 0.000 1.043 113 V CA -0.712 61.138 62.300 -0.750 0.000 0.888 113 V CB 1.680 32.731 31.823 -1.288 0.000 0.995 113 V HN 1.031 nan 8.190 nan 0.000 0.429 114 M N 5.596 124.951 119.600 -0.408 0.000 2.253 114 M HA 0.677 5.157 4.480 -0.001 0.000 0.314 114 M C -2.264 174.003 176.300 -0.054 0.000 1.019 114 M CA -0.517 54.647 55.300 -0.226 0.000 0.932 114 M CB 1.642 34.152 32.600 -0.150 0.000 1.606 114 M HN 0.647 nan 8.290 nan 0.000 0.430 115 F N 6.937 126.793 119.950 -0.157 0.000 2.557 115 F HA 0.613 5.139 4.527 -0.001 0.000 0.316 115 F C -1.717 174.066 175.800 -0.029 0.000 1.141 115 F CA -1.194 56.776 58.000 -0.049 0.000 0.922 115 F CB 1.337 40.396 39.000 0.099 0.000 1.194 115 F HN 0.514 nan 8.300 nan 0.000 0.443 116 I N 8.170 128.490 120.570 -0.415 0.000 2.750 116 I HA 0.255 4.424 4.170 -0.001 0.000 0.279 116 I C -2.504 173.283 176.117 -0.550 0.000 1.206 116 I CA -1.659 59.389 61.300 -0.419 0.000 1.101 116 I CB 0.972 38.822 38.000 -0.250 0.000 1.431 116 I HN 0.301 nan 8.210 nan 0.000 0.551 117 P HA 0.162 nan 4.420 nan 0.000 0.271 117 P C -0.106 177.053 177.300 -0.235 0.000 1.233 117 P CA 0.046 62.836 63.100 -0.517 0.000 0.764 117 P CB 1.286 32.660 31.700 -0.544 0.000 0.825 118 A N 4.723 127.439 122.820 -0.174 0.000 2.366 118 A HA 0.346 4.665 4.320 -0.001 0.000 0.272 118 A C 0.147 177.654 177.584 -0.128 0.000 1.135 118 A CA -0.121 51.901 52.037 -0.025 0.000 0.804 118 A CB 0.194 19.221 19.000 0.046 0.000 1.064 118 A HN 0.593 nan 8.150 nan 0.000 0.499 119 Q N 0.523 120.150 119.800 -0.287 0.000 2.389 119 Q HA 0.476 4.816 4.340 -0.001 0.000 0.277 119 Q C -0.819 174.906 176.000 -0.460 0.000 1.082 119 Q CA -0.753 54.822 55.803 -0.379 0.000 0.810 119 Q CB 2.912 31.375 28.738 -0.458 0.000 1.374 119 Q HN 0.790 nan 8.270 nan 0.000 0.422 120 R N 1.896 122.259 120.500 -0.228 0.000 2.338 120 R HA 0.552 4.892 4.340 -0.001 0.000 0.317 120 R C -1.672 174.611 176.300 -0.029 0.000 0.968 120 R CA -0.562 55.459 56.100 -0.133 0.000 0.849 120 R CB 0.782 31.047 30.300 -0.058 0.000 1.128 120 R HN 0.519 nan 8.270 nan 0.000 0.448 121 L N 2.756 124.028 121.223 0.082 0.000 2.362 121 L HA 0.482 4.821 4.340 -0.001 0.000 0.275 121 L C -1.218 175.802 176.870 0.249 0.000 0.998 121 L CA -0.018 54.948 54.840 0.210 0.000 0.820 121 L CB 2.440 44.739 42.059 0.399 0.000 1.270 121 L HN 0.551 nan 8.230 nan 0.000 0.415 122 S N 5.264 121.085 115.700 0.201 0.000 2.437 122 S HA 0.749 5.219 4.470 -0.001 0.000 0.305 122 S C -0.770 173.974 174.600 0.241 0.000 1.109 122 S CA -0.370 57.936 58.200 0.177 0.000 1.099 122 S CB 0.447 63.691 63.200 0.072 0.000 1.004 122 S HN 0.513 nan 8.310 nan 0.000 0.475 123 F N -0.023 119.933 119.950 0.009 0.000 2.650 123 F HA 0.692 5.219 4.527 -0.001 0.000 0.320 123 F C -0.831 174.967 175.800 -0.003 0.000 1.091 123 F CA -1.681 56.315 58.000 -0.006 0.000 0.962 123 F CB 1.047 40.031 39.000 -0.027 0.000 1.363 123 F HN 0.251 nan 8.300 nan 0.000 0.482 124 M N 3.079 122.623 119.600 -0.094 0.000 2.220 124 M HA 0.353 4.833 4.480 -0.001 0.000 0.343 124 M C -0.966 175.158 176.300 -0.293 0.000 1.470 124 M CA -0.075 55.133 55.300 -0.154 0.000 1.161 124 M CB 0.488 33.087 32.600 -0.003 0.000 1.737 124 M HN 0.697 nan 8.290 nan 0.000 0.464 125 c N 3.875 122.253 118.600 -0.370 0.000 2.716 125 c HA 0.325 4.894 4.570 -0.001 0.000 0.366 125 c C -1.128 172.867 174.090 -0.158 0.000 1.073 125 c CA -0.928 55.220 56.329 -0.301 0.000 1.260 125 c CB 1.345 43.491 42.510 -0.608 0.000 1.755 125 c HN 0.845 nan 8.230 nan 0.000 0.475 126 D N 6.828 127.178 120.400 -0.083 0.000 2.339 126 D HA 0.347 4.987 4.640 -0.001 0.000 0.241 126 D C -1.368 174.892 176.300 -0.066 0.000 1.183 126 D CA -1.767 52.195 54.000 -0.063 0.000 0.859 126 D CB 1.591 42.363 40.800 -0.047 0.000 1.067 126 D HN 0.537 nan 8.370 nan 0.000 0.484 127 P HA 0.047 nan 4.420 nan 0.000 0.257 127 P C -0.157 177.093 177.300 -0.083 0.000 1.281 127 P CA -0.213 62.840 63.100 -0.078 0.000 0.826 127 P CB -0.049 31.642 31.700 -0.014 0.000 1.237 128 T N 0.925 115.440 114.554 -0.065 0.000 2.822 128 T HA 0.289 4.638 4.350 -0.001 0.000 0.288 128 T C 1.517 176.171 174.700 -0.076 0.000 0.991 128 T CA 1.532 63.600 62.100 -0.053 0.000 1.176 128 T CB -0.257 68.586 68.868 -0.041 0.000 0.951 128 T HN 0.377 nan 8.240 nan 0.000 0.526 129 G N 2.208 110.971 108.800 -0.062 0.000 2.194 129 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.236 129 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.236 129 G C 1.074 175.918 174.900 -0.094 0.000 0.987 129 G CA 0.162 45.218 45.100 -0.073 0.000 0.635 129 G HN 0.691 nan 8.290 nan 0.000 0.520 130 V N 2.118 121.969 119.914 -0.105 0.000 2.594 130 V HA -0.051 4.068 4.120 -0.001 0.000 0.253 130 V C 2.260 178.366 176.094 0.020 0.000 1.069 130 V CA 2.924 65.164 62.300 -0.100 0.000 1.082 130 V CB -0.177 31.617 31.823 -0.048 0.000 0.680 130 V HN 0.686 nan 8.190 nan 0.000 0.469 131 D N -0.203 120.213 120.400 0.027 0.000 2.328 131 D HA 0.027 4.667 4.640 -0.001 0.000 0.226 131 D C 0.942 177.248 176.300 0.009 0.000 1.066 131 D CA 0.683 54.704 54.000 0.035 0.000 0.861 131 D CB -0.143 40.678 40.800 0.036 0.000 0.912 131 D HN 0.603 nan 8.370 nan 0.000 0.521 132 S N -0.815 114.879 115.700 -0.010 0.000 2.730 132 S HA 0.231 4.701 4.470 -0.001 0.000 0.284 132 S C 1.055 175.647 174.600 -0.014 0.000 1.153 132 S CA -0.703 57.488 58.200 -0.015 0.000 0.995 132 S CB 2.367 65.550 63.200 -0.028 0.000 1.058 132 S HN 0.010 nan 8.310 nan 0.000 0.552 133 E N 0.168 120.360 120.200 -0.013 0.000 2.150 133 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 133 E C 1.406 177.995 176.600 -0.019 0.000 0.985 133 E CA 1.236 57.630 56.400 -0.011 0.000 0.814 133 E CB -0.071 29.624 29.700 -0.009 0.000 0.752 133 E HN 0.766 nan 8.360 nan 0.000 0.466 134 E N -0.415 119.768 120.200 -0.029 0.000 2.152 134 E HA 0.089 4.438 4.350 -0.001 0.000 0.192 134 E C 1.020 177.584 176.600 -0.060 0.000 0.983 134 E CA 0.689 57.066 56.400 -0.038 0.000 0.818 134 E CB -0.096 29.580 29.700 -0.040 0.000 0.758 134 E HN 0.373 nan 8.360 nan 0.000 0.467 135 G N -0.509 108.244 108.800 -0.079 0.000 2.553 135 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.242 135 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.242 135 G C -0.517 174.255 174.900 -0.214 0.000 1.277 135 G CA -0.307 44.704 45.100 -0.148 0.000 0.910 135 G HN 0.278 nan 8.290 nan 0.000 0.576 136 V N -0.107 119.588 119.914 -0.364 0.000 2.932 136 V HA 0.704 4.823 4.120 -0.001 0.000 0.307 136 V C -0.107 175.777 176.094 -0.350 0.000 1.147 136 V CA 0.050 62.107 62.300 -0.404 0.000 0.951 136 V CB 2.359 33.811 31.823 -0.618 0.000 1.031 136 V HN 1.224 nan 8.190 nan 0.000 0.426 137 T N 3.386 117.849 114.554 -0.152 0.000 2.797 137 T HA 0.574 4.924 4.350 -0.001 0.000 0.279 137 T C -0.614 174.121 174.700 0.058 0.000 0.991 137 T CA -0.233 61.857 62.100 -0.016 0.000 0.979 137 T CB 1.039 69.906 68.868 -0.001 0.000 0.943 137 T HN 0.721 nan 8.240 nan 0.000 0.444 138 c N 2.342 121.063 118.600 0.202 0.000 2.848 138 c HA 1.012 5.581 4.570 -0.001 0.000 0.317 138 c C -0.013 174.223 174.090 0.244 0.000 1.260 138 c CA -0.580 55.911 56.329 0.270 0.000 1.656 138 c CB 1.281 44.046 42.510 0.426 0.000 2.174 138 c HN 1.057 nan 8.230 nan 0.000 0.479 139 A N 0.654 123.624 122.820 0.250 0.000 2.520 139 A HA 0.829 5.148 4.320 -0.001 0.000 0.298 139 A C -1.568 176.056 177.584 0.068 0.000 1.051 139 A CA -0.422 51.669 52.037 0.090 0.000 0.690 139 A CB 1.561 20.590 19.000 0.049 0.000 1.281 139 A HN 1.357 nan 8.150 nan 0.000 0.402 140 V N 2.199 122.018 119.914 -0.158 0.000 2.668 140 V HA 0.542 4.662 4.120 -0.001 0.000 0.304 140 V C -1.016 174.886 176.094 -0.319 0.000 1.071 140 V CA -0.691 61.434 62.300 -0.292 0.000 0.894 140 V CB 1.857 33.271 31.823 -0.682 0.000 1.008 140 V HN 0.893 nan 8.190 nan 0.000 0.425 141 K N 6.026 126.249 120.400 -0.295 0.000 2.201 141 K HA 0.575 4.895 4.320 -0.001 0.000 0.278 141 K C -1.368 174.820 176.600 -0.688 0.000 1.027 141 K CA -0.034 56.070 56.287 -0.305 0.000 0.909 141 K CB 1.325 33.733 32.500 -0.154 0.000 1.062 141 K HN 0.562 nan 8.250 nan 0.000 0.465 142 F N 0.545 120.249 119.950 -0.410 0.000 2.495 142 F HA 0.619 5.146 4.527 -0.001 0.000 0.327 142 F C 0.803 176.367 175.800 -0.392 0.000 1.103 142 F CA -0.410 57.370 58.000 -0.368 0.000 0.949 142 F CB 2.395 41.378 39.000 -0.029 0.000 1.142 142 F HN 0.629 nan 8.300 nan 0.000 0.457 143 G N 0.307 108.992 108.800 -0.193 0.000 2.506 143 G HA2 0.362 4.321 3.960 -0.001 0.000 0.292 143 G HA3 0.362 4.321 3.960 -0.001 0.000 0.292 143 G C -1.559 173.561 174.900 0.368 0.000 1.425 143 G CA -0.932 44.230 45.100 0.103 0.000 0.788 143 G HN 0.597 nan 8.290 nan 0.000 0.490 144 S N -0.462 115.472 115.700 0.391 0.000 2.552 144 S HA 0.049 4.519 4.470 -0.001 0.000 0.289 144 S C 1.013 175.958 174.600 0.575 0.000 1.304 144 S CA 0.063 58.538 58.200 0.457 0.000 1.063 144 S CB 0.184 63.641 63.200 0.429 0.000 0.848 144 S HN 0.576 nan 8.310 nan 0.000 0.499 145 W N 4.511 125.992 121.300 0.301 0.000 2.476 145 W HA 0.008 4.668 4.660 -0.001 0.000 0.281 145 W C 1.297 177.888 176.519 0.121 0.000 1.230 145 W CA 1.366 58.818 57.345 0.177 0.000 1.287 145 W CB 0.108 29.638 29.460 0.116 0.000 1.108 145 W HN 0.736 nan 8.180 nan 0.000 0.567 146 V N -3.503 116.537 119.914 0.209 0.000 3.562 146 V HA 0.263 4.382 4.120 -0.001 0.000 0.270 146 V C -0.461 175.617 176.094 -0.026 0.000 1.418 146 V CA -0.100 62.202 62.300 0.003 0.000 1.033 146 V CB -0.724 31.044 31.823 -0.092 0.000 0.820 146 V HN -0.069 nan 8.190 nan 0.000 0.441 147 Y N 2.888 123.314 120.300 0.211 0.000 2.328 147 Y HA 0.700 5.250 4.550 -0.001 0.000 0.337 147 Y C 1.142 176.977 175.900 -0.108 0.000 1.008 147 Y CA 0.001 58.155 58.100 0.091 0.000 1.129 147 Y CB 1.564 40.087 38.460 0.105 0.000 1.185 147 Y HN 0.326 nan 8.280 nan 0.000 0.476 148 S N 1.091 116.622 115.700 -0.283 0.000 2.641 148 S HA 0.235 4.704 4.470 -0.001 0.000 0.261 148 S C 1.577 175.926 174.600 -0.419 0.000 1.257 148 S CA -0.215 57.419 58.200 -0.944 0.000 0.983 148 S CB 0.877 63.585 63.200 -0.821 0.000 0.990 148 S HN 0.924 nan 8.310 nan 0.000 0.572 149 G N -0.285 108.195 108.800 -0.534 0.000 2.470 149 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.220 149 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.220 149 G C 0.739 175.436 174.900 -0.340 0.000 1.121 149 G CA 0.328 45.190 45.100 -0.397 0.000 0.766 149 G HN 0.627 nan 8.290 nan 0.000 0.553 150 F N 0.614 120.500 119.950 -0.107 0.000 2.502 150 F HA 0.178 4.705 4.527 -0.001 0.000 0.298 150 F C 2.389 178.167 175.800 -0.037 0.000 1.111 150 F CA 0.899 58.864 58.000 -0.057 0.000 1.445 150 F CB 0.151 39.122 39.000 -0.049 0.000 1.081 150 F HN 0.185 nan 8.300 nan 0.000 0.558 151 E N -0.655 119.615 120.200 0.116 0.000 2.288 151 E HA 0.289 4.639 4.350 -0.001 0.000 0.200 151 E C 0.216 176.777 176.600 -0.065 0.000 0.880 151 E CA 0.424 56.855 56.400 0.052 0.000 0.971 151 E CB 0.722 30.539 29.700 0.196 0.000 0.954 151 E HN 0.082 nan 8.360 nan 0.000 0.489 152 I N 1.756 122.301 120.570 -0.041 0.000 2.439 152 I HA 0.264 4.434 4.170 -0.001 0.000 0.283 152 I C -0.977 175.128 176.117 -0.020 0.000 1.023 152 I CA -0.861 60.414 61.300 -0.042 0.000 1.100 152 I CB 1.592 39.584 38.000 -0.013 0.000 1.238 152 I HN -0.030 nan 8.210 nan 0.000 0.445 153 D N 5.687 126.079 120.400 -0.014 0.000 2.253 153 D HA 0.580 5.220 4.640 -0.001 0.000 0.249 153 D C -1.119 175.195 176.300 0.024 0.000 1.049 153 D CA -0.150 53.844 54.000 -0.010 0.000 0.929 153 D CB 1.654 42.446 40.800 -0.013 0.000 1.176 153 D HN 0.103 nan 8.370 nan 0.000 0.437 154 L N 2.418 123.658 121.223 0.028 0.000 2.362 154 L HA 0.531 4.870 4.340 -0.001 0.000 0.271 154 L C -0.137 176.755 176.870 0.036 0.000 1.002 154 L CA -0.483 54.385 54.840 0.046 0.000 0.818 154 L CB 1.655 43.750 42.059 0.060 0.000 1.298 154 L HN 0.519 nan 8.230 nan 0.000 0.420 155 K N -0.229 120.195 120.400 0.039 0.000 2.495 155 K HA 0.851 5.170 4.320 -0.001 0.000 0.268 155 K C -1.049 175.568 176.600 0.028 0.000 1.008 155 K CA -0.854 55.451 56.287 0.030 0.000 0.882 155 K CB 1.808 34.323 32.500 0.024 0.000 1.443 155 K HN 0.497 nan 8.250 nan 0.000 0.447 156 T N -2.439 112.130 114.554 0.024 0.000 2.918 156 T HA 0.257 4.607 4.350 -0.001 0.000 0.286 156 T C 0.035 174.741 174.700 0.011 0.000 1.026 156 T CA -0.652 61.459 62.100 0.018 0.000 1.031 156 T CB 1.500 70.385 68.868 0.028 0.000 1.046 156 T HN 0.472 nan 8.240 nan 0.000 0.479 157 D N 1.311 121.713 120.400 0.004 0.000 2.091 157 D HA 0.067 4.706 4.640 -0.001 0.000 0.199 157 D C 1.353 177.656 176.300 0.005 0.000 0.980 157 D CA 1.684 55.685 54.000 0.002 0.000 0.831 157 D CB -0.002 40.795 40.800 -0.005 0.000 0.987 157 D HN 0.864 nan 8.370 nan 0.000 0.460 158 T N -2.375 112.184 114.554 0.007 0.000 2.864 158 T HA 0.335 4.685 4.350 -0.001 0.000 0.289 158 T C -0.111 174.598 174.700 0.015 0.000 1.082 158 T CA -0.783 61.323 62.100 0.010 0.000 1.009 158 T CB 1.856 70.729 68.868 0.008 0.000 1.234 158 T HN -0.375 nan 8.240 nan 0.000 0.526 159 D N 0.194 120.603 120.400 0.013 0.000 2.349 159 D HA 0.150 4.789 4.640 -0.001 0.000 0.224 159 D C 0.003 176.309 176.300 0.011 0.000 1.029 159 D CA 0.437 54.446 54.000 0.014 0.000 0.879 159 D CB 0.026 40.832 40.800 0.010 0.000 0.906 159 D HN 0.385 nan 8.370 nan 0.000 0.528 160 Q N 0.335 120.142 119.800 0.012 0.000 2.377 160 Q HA 0.272 4.612 4.340 -0.001 0.000 0.249 160 Q C -0.419 175.592 176.000 0.017 0.000 1.005 160 Q CA -0.319 55.490 55.803 0.009 0.000 0.912 160 Q CB 1.556 30.298 28.738 0.007 0.000 1.223 160 Q HN -0.086 nan 8.270 nan 0.000 0.459 161 V N 2.475 122.397 119.914 0.013 0.000 2.694 161 V HA -0.081 4.039 4.120 -0.001 0.000 0.306 161 V C 0.359 176.469 176.094 0.026 0.000 1.054 161 V CA 0.014 62.331 62.300 0.027 0.000 1.161 161 V CB 0.701 32.523 31.823 -0.002 0.000 0.916 161 V HN 0.689 nan 8.190 nan 0.000 0.490 162 D N 4.234 124.660 120.400 0.042 0.000 2.339 162 D HA 0.177 4.817 4.640 -0.001 0.000 0.256 162 D C 0.418 176.747 176.300 0.048 0.000 1.214 162 D CA 0.182 54.207 54.000 0.041 0.000 0.877 162 D CB 0.711 41.539 40.800 0.047 0.000 1.111 162 D HN 0.457 nan 8.370 nan 0.000 0.478 163 L N 2.902 124.150 121.223 0.042 0.000 2.857 163 L HA 0.053 4.393 4.340 -0.001 0.000 0.249 163 L C 1.896 178.819 176.870 0.089 0.000 1.172 163 L CA -0.047 54.830 54.840 0.061 0.000 0.980 163 L CB 0.078 42.139 42.059 0.004 0.000 1.299 163 L HN 0.377 nan 8.230 nan 0.000 0.535 164 S N -2.221 113.520 115.700 0.068 0.000 2.515 164 S HA -0.040 4.429 4.470 -0.001 0.000 0.231 164 S C 1.454 176.099 174.600 0.075 0.000 0.987 164 S CA 0.574 58.813 58.200 0.066 0.000 0.936 164 S CB 0.010 63.241 63.200 0.050 0.000 0.766 164 S HN 0.254 nan 8.310 nan 0.000 0.528 165 S N 0.268 116.012 115.700 0.074 0.000 2.602 165 S HA 0.326 4.795 4.470 -0.001 0.000 0.240 165 S C -0.375 174.258 174.600 0.055 0.000 0.992 165 S CA -0.720 57.508 58.200 0.047 0.000 0.971 165 S CB -0.223 62.971 63.200 -0.011 0.000 0.855 165 S HN 0.641 nan 8.310 nan 0.000 0.481 166 Y N 2.645 122.953 120.300 0.013 0.000 2.442 166 Y HA 0.206 4.755 4.550 -0.001 0.000 0.330 166 Y C 0.075 176.037 175.900 0.103 0.000 1.129 166 Y CA -1.022 57.102 58.100 0.040 0.000 1.365 166 Y CB 0.134 38.613 38.460 0.032 0.000 1.233 166 Y HN 0.282 nan 8.280 nan 0.000 0.529 167 Y N 6.570 126.515 120.300 -0.592 0.000 2.815 167 Y HA 0.078 4.628 4.550 -0.000 0.000 0.346 167 Y C 1.061 176.857 175.900 -0.174 0.000 1.267 167 Y CA -0.274 57.608 58.100 -0.363 0.000 1.604 167 Y CB 0.160 38.367 38.460 -0.423 0.000 1.218 167 Y HN 0.823 nan 8.280 nan 0.000 0.527 168 A N 3.747 126.491 122.820 -0.125 0.000 1.978 168 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 168 A C 1.899 179.249 177.584 -0.390 0.000 1.170 168 A CA 1.932 53.874 52.037 -0.159 0.000 0.636 168 A CB -0.382 18.583 19.000 -0.059 0.000 0.810 168 A HN 0.638 nan 8.150 nan 0.000 0.448 169 S N -0.316 114.803 115.700 -0.968 0.000 2.561 169 S HA 0.237 4.706 4.470 -0.001 0.000 0.245 169 S C 0.532 174.567 174.600 -0.942 0.000 1.001 169 S CA 0.011 57.706 58.200 -0.842 0.000 1.002 169 S CB -0.136 62.726 63.200 -0.563 0.000 0.805 169 S HN 0.522 nan 8.310 nan 0.000 0.458 170 S N 1.820 117.006 115.700 -0.856 0.000 2.563 170 S HA 0.066 4.535 4.470 -0.001 0.000 0.284 170 S C 1.359 175.882 174.600 -0.130 0.000 1.331 170 S CA -0.177 57.893 58.200 -0.217 0.000 1.047 170 S CB 0.393 63.601 63.200 0.014 0.000 0.859 170 S HN 0.177 nan 8.310 nan 0.000 0.514 171 K N 2.282 122.601 120.400 -0.134 0.000 2.362 171 K HA -0.007 4.313 4.320 -0.001 0.000 0.200 171 K C -0.453 175.785 176.600 -0.603 0.000 1.046 171 K CA 1.080 57.115 56.287 -0.419 0.000 0.952 171 K CB -0.299 31.822 32.500 -0.631 0.000 0.753 171 K HN 0.633 nan 8.250 nan 0.000 0.466 172 Y N 1.121 121.515 120.300 0.157 0.000 2.350 172 Y HA 0.190 4.739 4.550 -0.000 0.000 0.338 172 Y C 0.200 176.236 175.900 0.227 0.000 0.961 172 Y CA -1.645 56.585 58.100 0.217 0.000 1.100 172 Y CB 1.324 39.933 38.460 0.248 0.000 1.179 172 Y HN -0.011 nan 8.280 nan 0.000 0.454 173 E N 2.855 123.217 120.200 0.271 0.000 2.242 173 E HA 0.517 4.867 4.350 -0.001 0.000 0.275 173 E C -1.029 175.617 176.600 0.077 0.000 1.002 173 E CA -0.779 55.701 56.400 0.133 0.000 0.841 173 E CB 1.482 31.228 29.700 0.077 0.000 1.109 173 E HN 0.364 nan 8.360 nan 0.000 0.394 174 I N 4.172 124.667 120.570 -0.126 0.000 2.312 174 I HA 0.047 4.216 4.170 -0.001 0.000 0.291 174 I C 1.063 177.152 176.117 -0.047 0.000 1.031 174 I CA -0.353 60.868 61.300 -0.131 0.000 1.293 174 I CB 0.738 38.513 38.000 -0.374 0.000 1.403 174 I HN 0.797 nan 8.210 nan 0.000 0.484 175 L N 4.340 125.573 121.223 0.017 0.000 2.162 175 L HA 0.023 4.363 4.340 -0.001 0.000 0.205 175 L C 0.760 177.626 176.870 -0.006 0.000 1.086 175 L CA 0.729 55.572 54.840 0.006 0.000 0.778 175 L CB -0.178 41.890 42.059 0.014 0.000 0.928 175 L HN 0.800 nan 8.230 nan 0.000 0.446 176 S N -1.376 114.324 115.700 -0.001 0.000 2.567 176 S HA 0.751 5.221 4.470 -0.001 0.000 0.270 176 S C -1.097 173.495 174.600 -0.014 0.000 1.152 176 S CA -0.437 57.756 58.200 -0.012 0.000 0.835 176 S CB 2.355 65.552 63.200 -0.004 0.000 1.115 176 S HN 0.090 nan 8.310 nan 0.000 0.459 177 A N 1.528 124.331 122.820 -0.029 0.000 2.476 177 A HA 0.825 5.145 4.320 -0.001 0.000 0.280 177 A C -0.253 177.309 177.584 -0.037 0.000 1.081 177 A CA -0.246 51.765 52.037 -0.043 0.000 0.753 177 A CB 0.959 19.920 19.000 -0.066 0.000 1.248 177 A HN 1.788 nan 8.150 nan 0.000 0.424 178 T N -0.129 114.401 114.554 -0.041 0.000 2.907 178 T HA 0.760 5.110 4.350 -0.001 0.000 0.292 178 T C -0.772 173.900 174.700 -0.046 0.000 1.043 178 T CA -0.675 61.408 62.100 -0.029 0.000 1.003 178 T CB 1.721 70.580 68.868 -0.015 0.000 1.084 178 T HN 0.952 nan 8.240 nan 0.000 0.483 179 Q N 0.897 120.687 119.800 -0.016 0.000 2.290 179 Q HA 0.584 4.923 4.340 -0.001 0.000 0.269 179 Q C -1.555 174.456 176.000 0.019 0.000 1.016 179 Q CA -0.831 54.971 55.803 -0.002 0.000 0.754 179 Q CB 1.715 30.495 28.738 0.071 0.000 1.247 179 Q HN 0.629 nan 8.270 nan 0.000 0.451 180 T N 2.341 116.904 114.554 0.015 0.000 2.841 180 T HA 0.359 4.708 4.350 -0.001 0.000 0.285 180 T C -0.567 174.151 174.700 0.029 0.000 0.991 180 T CA -0.696 61.416 62.100 0.020 0.000 0.966 180 T CB 1.595 70.471 68.868 0.012 0.000 0.962 180 T HN 0.584 nan 8.240 nan 0.000 0.438 181 R N 2.685 123.204 120.500 0.031 0.000 2.522 181 R HA 0.190 4.530 4.340 -0.001 0.000 0.284 181 R C -0.450 175.868 176.300 0.031 0.000 1.032 181 R CA 0.407 56.527 56.100 0.033 0.000 1.049 181 R CB 0.365 30.681 30.300 0.027 0.000 0.956 181 R HN 0.632 nan 8.270 nan 0.000 0.422 182 Q N 2.344 122.166 119.800 0.036 0.000 2.421 182 Q HA 0.404 4.743 4.340 -0.001 0.000 0.280 182 Q C -1.437 174.585 176.000 0.036 0.000 1.085 182 Q CA -1.116 54.710 55.803 0.038 0.000 0.807 182 Q CB 2.975 31.741 28.738 0.046 0.000 1.405 182 Q HN 0.337 nan 8.270 nan 0.000 0.419 183 V N 2.534 122.466 119.914 0.030 0.000 2.357 183 V HA 0.286 4.405 4.120 -0.001 0.000 0.284 183 V C -0.309 175.798 176.094 0.022 0.000 1.018 183 V CA -0.605 61.698 62.300 0.004 0.000 0.841 183 V CB 1.189 33.009 31.823 -0.006 0.000 0.991 183 V HN 0.636 nan 8.190 nan 0.000 0.437 184 Q N 3.034 122.830 119.800 -0.006 0.000 2.297 184 Q HA 0.667 5.007 4.340 -0.001 0.000 0.269 184 Q C -1.176 174.729 176.000 -0.159 0.000 1.051 184 Q CA -0.747 55.067 55.803 0.018 0.000 0.869 184 Q CB 2.758 31.531 28.738 0.059 0.000 1.346 184 Q HN 0.804 nan 8.270 nan 0.000 0.457 191 E N 2.273 122.634 120.200 0.269 0.000 2.232 191 E HA 0.545 4.895 4.350 -0.001 0.000 0.265 191 E C -2.600 173.986 176.600 -0.024 0.000 1.001 191 E CA -2.013 54.507 56.400 0.199 0.000 0.870 191 E CB 0.413 30.218 29.700 0.176 0.000 1.175 191 E HN 0.191 nan 8.360 nan 0.000 0.407 192 P HA 0.017 nan 4.420 nan 0.000 0.268 192 P C -1.153 175.890 177.300 -0.430 0.000 1.204 192 P CA 0.203 62.999 63.100 -0.507 0.000 0.768 192 P CB 0.235 31.672 31.700 -0.438 0.000 0.842 193 Y N 2.215 122.331 120.300 -0.307 0.000 2.387 193 Y HA 0.367 4.916 4.550 -0.001 0.000 0.336 193 Y C 0.745 176.596 175.900 -0.082 0.000 1.067 193 Y CA -0.755 57.260 58.100 -0.141 0.000 1.114 193 Y CB 1.363 39.760 38.460 -0.105 0.000 1.208 193 Y HN 0.178 nan 8.280 nan 0.000 0.458 194 I N 4.096 124.712 120.570 0.077 0.000 2.412 194 I HA 0.321 4.491 4.170 -0.001 0.000 0.296 194 I C -0.314 175.886 176.117 0.140 0.000 0.987 194 I CA -0.869 60.469 61.300 0.063 0.000 1.180 194 I CB 1.373 39.377 38.000 0.007 0.000 1.340 194 I HN 0.694 nan 8.210 nan 0.000 0.455 195 D N 4.568 125.032 120.400 0.105 0.000 2.559 195 D HA 0.507 5.147 4.640 -0.001 0.000 0.250 195 D C -1.370 174.964 176.300 0.056 0.000 1.135 195 D CA -0.488 53.552 54.000 0.067 0.000 0.955 195 D CB 2.852 43.660 40.800 0.014 0.000 1.442 195 D HN 0.138 nan 8.370 nan 0.000 0.471 196 V N 1.328 121.283 119.914 0.068 0.000 2.357 196 V HA 0.241 4.360 4.120 -0.001 0.000 0.284 196 V C -0.282 175.859 176.094 0.078 0.000 1.018 196 V CA -0.806 61.548 62.300 0.089 0.000 0.841 196 V CB 0.943 32.851 31.823 0.142 0.000 0.991 196 V HN 0.540 nan 8.190 nan 0.000 0.437 197 N N 4.260 122.977 118.700 0.028 0.000 2.420 197 N HA 0.297 5.037 4.740 -0.001 0.000 0.249 197 N C -0.843 174.631 175.510 -0.059 0.000 1.033 197 N CA -0.381 52.663 53.050 -0.011 0.000 0.944 197 N CB 1.144 39.629 38.487 -0.003 0.000 1.113 197 N HN 0.567 nan 8.380 nan 0.000 0.502 198 L N 5.257 126.400 121.223 -0.133 0.000 2.283 198 L HA 0.434 4.774 4.340 -0.001 0.000 0.287 198 L C -1.141 175.622 176.870 -0.178 0.000 1.073 198 L CA -0.319 54.360 54.840 -0.268 0.000 0.822 198 L CB 0.682 42.406 42.059 -0.559 0.000 1.186 198 L HN 0.271 nan 8.230 nan 0.000 0.436 199 V N 6.339 126.187 119.914 -0.110 0.000 2.378 199 V HA 0.466 4.585 4.120 -0.001 0.000 0.288 199 V C -0.434 175.649 176.094 -0.018 0.000 1.016 199 V CA -0.625 61.654 62.300 -0.035 0.000 0.840 199 V CB 1.737 33.554 31.823 -0.010 0.000 0.994 199 V HN 0.467 nan 8.190 nan 0.000 0.431 200 V N 5.231 125.170 119.914 0.042 0.000 2.409 200 V HA 0.458 4.578 4.120 -0.001 0.000 0.291 200 V C -0.015 176.220 176.094 0.236 0.000 1.020 200 V CA -0.861 61.497 62.300 0.096 0.000 0.848 200 V CB 1.771 33.626 31.823 0.052 0.000 0.990 200 V HN 0.813 nan 8.190 nan 0.000 0.430 201 K N 5.770 126.270 120.400 0.166 0.000 2.213 201 K HA 0.704 5.024 4.320 -0.001 0.000 0.270 201 K C -1.227 175.500 176.600 0.210 0.000 1.002 201 K CA -0.369 55.997 56.287 0.132 0.000 0.868 201 K CB 1.113 33.632 32.500 0.031 0.000 1.093 201 K HN 0.631 nan 8.250 nan 0.000 0.454 202 F N 1.328 121.276 119.950 -0.004 0.000 2.685 202 F HA 0.635 5.162 4.527 -0.001 0.000 0.315 202 F C -1.224 174.608 175.800 0.053 0.000 1.126 202 F CA -1.248 56.762 58.000 0.016 0.000 0.950 202 F CB 1.145 40.159 39.000 0.022 0.000 1.360 202 F HN 0.537 nan 8.300 nan 0.000 0.469 203 R N 0.018 120.650 120.500 0.220 0.000 2.734 203 R HA 0.457 4.796 4.340 -0.001 0.000 0.271 203 R C -1.691 174.813 176.300 0.340 0.000 1.021 203 R CA -1.025 55.169 56.100 0.157 0.000 0.893 203 R CB 1.641 31.970 30.300 0.047 0.000 1.244 203 R HN 0.782 nan 8.270 nan 0.000 0.464 204 E N 1.749 122.113 120.200 0.273 0.000 2.452 204 E HA -0.006 4.344 4.350 -0.001 0.000 0.261 204 E C -0.080 176.546 176.600 0.043 0.000 0.987 204 E CA 0.136 56.606 56.400 0.118 0.000 0.926 204 E CB 0.834 30.566 29.700 0.052 0.000 0.934 204 E HN 0.247 nan 8.360 nan 0.000 0.452 205 R N 0.000 120.484 120.500 -0.027 0.000 2.786 205 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 205 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 205 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535