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 2br7_1_A 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 RQVQHYSCCP 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 0.000 175.982 176.000 -0.030 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 2 A N 2.246 125.050 122.820 -0.027 0.000 2.225 2 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 2 A C 1.147 178.708 177.584 -0.039 0.000 1.164 2 A CA 1.572 53.589 52.037 -0.033 0.000 0.710 2 A CB -0.271 18.714 19.000 -0.024 0.000 0.780 2 A HN 0.645 nan 8.150 nan 0.000 0.473 3 N N -0.450 118.228 118.700 -0.036 0.000 2.290 3 N HA -0.053 4.686 4.740 -0.000 0.000 0.179 3 N C 1.479 176.949 175.510 -0.067 0.000 1.016 3 N CA 0.920 53.954 53.050 -0.027 0.000 0.871 3 N CB -0.230 38.252 38.487 -0.010 0.000 0.987 3 N HN 0.380 nan 8.380 nan 0.000 0.431 4 L N 0.480 121.634 121.223 -0.115 0.000 2.240 4 L HA 0.169 4.509 4.340 -0.000 0.000 0.211 4 L C 2.092 178.799 176.870 -0.271 0.000 1.106 4 L CA 1.070 55.767 54.840 -0.238 0.000 0.793 4 L CB -0.641 41.308 42.059 -0.183 0.000 0.927 4 L HN 0.134 nan 8.230 nan 0.000 0.446 5 M N -0.669 118.837 119.600 -0.156 0.000 2.082 5 M HA -0.294 4.186 4.480 -0.000 0.000 0.258 5 M C 2.503 178.711 176.300 -0.154 0.000 1.071 5 M CA 2.139 57.362 55.300 -0.128 0.000 1.103 5 M CB -0.274 32.284 32.600 -0.070 0.000 1.307 5 M HN 0.205 nan 8.290 nan 0.000 0.409 6 R N -0.011 120.422 120.500 -0.113 0.000 2.105 6 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 6 R C 2.080 178.281 176.300 -0.164 0.000 1.135 6 R CA 1.688 57.744 56.100 -0.072 0.000 0.967 6 R CB -0.483 29.827 30.300 0.016 0.000 0.861 6 R HN 0.366 nan 8.270 nan 0.000 0.442 7 L N 1.548 122.552 121.223 -0.365 0.000 1.970 7 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 7 L C 1.930 178.276 176.870 -0.872 0.000 1.071 7 L CA 1.950 56.251 54.840 -0.898 0.000 0.751 7 L CB -0.475 40.807 42.059 -1.295 0.000 0.889 7 L HN 0.061 nan 8.230 nan 0.000 0.432 8 K N -0.342 119.588 120.400 -0.784 0.000 2.020 8 K HA -0.202 4.117 4.320 -0.000 0.000 0.212 8 K C 2.147 178.474 176.600 -0.456 0.000 1.050 8 K CA 2.122 58.002 56.287 -0.678 0.000 0.929 8 K CB -0.525 31.814 32.500 -0.269 0.000 0.714 8 K HN 0.658 nan 8.250 nan 0.000 0.443 9 S N 0.936 116.496 115.700 -0.233 0.000 2.428 9 S HA -0.121 4.349 4.470 -0.000 0.000 0.230 9 S C 1.458 175.991 174.600 -0.113 0.000 1.014 9 S CA 1.256 59.399 58.200 -0.095 0.000 0.957 9 S CB -0.100 63.073 63.200 -0.046 0.000 0.784 9 S HN 0.146 nan 8.310 nan 0.000 0.499 10 D N 1.707 121.997 120.400 -0.184 0.000 2.144 10 D HA 0.086 4.726 4.640 -0.000 0.000 0.200 10 D C 1.828 178.033 176.300 -0.159 0.000 0.978 10 D CA 0.837 54.765 54.000 -0.121 0.000 0.833 10 D CB -0.229 40.537 40.800 -0.056 0.000 0.961 10 D HN 0.399 nan 8.370 nan 0.000 0.470 11 L N -0.970 120.035 121.223 -0.363 0.000 2.249 11 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 11 L C 1.149 177.925 176.870 -0.156 0.000 1.090 11 L CA 0.505 55.114 54.840 -0.385 0.000 0.802 11 L CB 0.062 41.659 42.059 -0.769 0.000 0.947 11 L HN -0.039 nan 8.230 nan 0.000 0.453 12 F N -1.400 118.546 119.950 -0.007 0.000 2.682 12 F HA 0.178 4.705 4.527 -0.000 0.000 0.308 12 F C 1.622 177.433 175.800 0.019 0.000 1.093 12 F CA -0.280 57.733 58.000 0.022 0.000 1.244 12 F CB -0.542 38.469 39.000 0.018 0.000 1.052 12 F HN 0.035 nan 8.300 nan 0.000 0.573 13 N N -0.358 118.429 118.700 0.144 0.000 2.503 13 N HA 0.022 4.762 4.740 -0.000 0.000 0.210 13 N C 0.713 176.266 175.510 0.072 0.000 1.077 13 N CA -0.285 52.822 53.050 0.096 0.000 0.855 13 N CB 0.393 38.916 38.487 0.061 0.000 1.323 13 N HN -0.171 nan 8.380 nan 0.000 0.452 14 R N 2.348 122.881 120.500 0.055 0.000 2.630 14 R HA 0.089 4.429 4.340 -0.000 0.000 0.286 14 R C -0.020 176.320 176.300 0.067 0.000 1.391 14 R CA 0.293 56.422 56.100 0.050 0.000 1.027 14 R CB -1.103 29.219 30.300 0.037 0.000 1.099 14 R HN 0.045 nan 8.270 nan 0.000 0.525 15 S N 1.943 117.682 115.700 0.065 0.000 3.790 15 S HA -0.211 4.259 4.470 -0.000 0.000 0.628 15 S C -2.345 172.311 174.600 0.094 0.000 2.348 15 S CA 0.800 59.042 58.200 0.070 0.000 3.927 15 S CB -1.419 61.818 63.200 0.062 0.000 0.236 15 S HN 0.704 nan 8.310 nan 0.000 0.953 16 P HA 0.584 nan 4.420 nan 0.000 0.285 16 P C -0.166 177.232 177.300 0.164 0.000 1.285 16 P CA -0.840 62.330 63.100 0.117 0.000 0.854 16 P CB 0.484 32.241 31.700 0.095 0.000 1.180 17 M N 0.327 120.033 119.600 0.176 0.000 2.061 17 M HA 0.087 4.567 4.480 -0.000 0.000 0.266 17 M C -0.182 176.270 176.300 0.254 0.000 1.284 17 M CA -0.086 55.355 55.300 0.235 0.000 1.112 17 M CB 0.060 32.784 32.600 0.207 0.000 1.365 17 M HN 0.337 nan 8.290 nan 0.000 0.453 18 Y N 2.577 122.962 120.300 0.142 0.000 2.377 18 Y HA 0.268 4.818 4.550 -0.000 0.000 0.330 18 Y C -1.779 174.103 175.900 -0.029 0.000 1.108 18 Y CA -2.280 55.833 58.100 0.021 0.000 1.308 18 Y CB 0.314 38.754 38.460 -0.033 0.000 1.216 18 Y HN 0.403 nan 8.280 nan 0.000 0.518 19 P HA 0.217 nan 4.420 nan 0.000 0.245 19 P C -0.084 176.855 177.300 -0.603 0.000 1.206 19 P CA 1.078 63.961 63.100 -0.361 0.000 0.781 19 P CB 0.191 31.772 31.700 -0.198 0.000 0.994 20 G N 0.618 108.493 108.800 -1.541 0.000 2.629 20 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 20 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 20 G C -3.252 171.102 174.900 -0.911 0.000 1.232 20 G CA -1.028 43.270 45.100 -1.337 0.000 0.803 20 G HN -0.060 nan 8.290 nan 0.000 0.638 21 P HA 0.419 nan 4.420 nan 0.000 0.270 21 P C 0.503 177.729 177.300 -0.122 0.000 1.227 21 P CA 0.813 63.706 63.100 -0.344 0.000 0.788 21 P CB 0.760 32.184 31.700 -0.459 0.000 0.926 22 T N -2.729 111.805 114.554 -0.034 0.000 2.864 22 T HA 0.297 4.646 4.350 -0.000 0.000 0.299 22 T C 0.890 175.613 174.700 0.038 0.000 1.166 22 T CA -0.942 61.177 62.100 0.031 0.000 1.007 22 T CB 1.389 70.263 68.868 0.011 0.000 1.219 22 T HN 0.319 nan 8.240 nan 0.000 0.506 23 K N 0.251 120.677 120.400 0.044 0.000 2.189 23 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 23 K C 0.957 177.558 176.600 0.003 0.000 1.046 23 K CA 2.465 58.763 56.287 0.018 0.000 0.928 23 K CB -0.222 32.246 32.500 -0.053 0.000 0.720 23 K HN 0.635 nan 8.250 nan 0.000 0.458 24 D N 0.049 120.448 120.400 -0.001 0.000 2.197 24 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 24 D C 0.244 176.550 176.300 0.010 0.000 0.963 24 D CA 0.894 54.892 54.000 -0.002 0.000 0.864 24 D CB -0.107 40.690 40.800 -0.004 0.000 1.009 24 D HN 0.299 nan 8.370 nan 0.000 0.479 25 D N 1.638 122.047 120.400 0.014 0.000 2.493 25 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 25 D C -2.574 173.734 176.300 0.013 0.000 1.117 25 D CA -2.070 51.941 54.000 0.019 0.000 0.930 25 D CB 1.430 42.251 40.800 0.034 0.000 1.010 25 D HN -0.094 nan 8.370 nan 0.000 0.514 26 P HA 0.393 nan 4.420 nan 0.000 0.280 26 P C -1.283 176.018 177.300 0.003 0.000 1.272 26 P CA -0.940 62.169 63.100 0.014 0.000 0.819 26 P CB 1.276 33.005 31.700 0.048 0.000 1.122 27 L N 0.130 121.348 121.223 -0.007 0.000 2.438 27 L HA 0.437 4.777 4.340 -0.000 0.000 0.270 27 L C -0.757 176.140 176.870 0.045 0.000 0.972 27 L CA -0.088 54.759 54.840 0.011 0.000 0.831 27 L CB 1.690 43.731 42.059 -0.029 0.000 1.273 27 L HN 0.262 nan 8.230 nan 0.000 0.405 28 T N 3.792 118.389 114.554 0.072 0.000 2.817 28 T HA 0.582 4.932 4.350 -0.000 0.000 0.293 28 T C -0.431 174.356 174.700 0.146 0.000 0.964 28 T CA -0.337 61.816 62.100 0.088 0.000 1.085 28 T CB 1.039 69.952 68.868 0.074 0.000 0.921 28 T HN 0.339 nan 8.240 nan 0.000 0.502 29 V N 4.074 124.070 119.914 0.137 0.000 2.443 29 V HA 0.329 4.449 4.120 -0.000 0.000 0.293 29 V C 0.323 176.498 176.094 0.135 0.000 1.021 29 V CA -0.941 61.471 62.300 0.187 0.000 0.848 29 V CB 1.785 33.697 31.823 0.147 0.000 0.998 29 V HN 1.007 nan 8.190 nan 0.000 0.424 30 T N 6.254 120.890 114.554 0.138 0.000 2.869 30 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 30 T C -0.514 174.211 174.700 0.041 0.000 0.987 30 T CA -0.206 61.940 62.100 0.076 0.000 1.109 30 T CB 1.226 70.130 68.868 0.059 0.000 0.932 30 T HN 0.281 nan 8.240 nan 0.000 0.518 31 L N 2.416 123.634 121.223 -0.008 0.000 2.410 31 L HA 0.758 5.098 4.340 -0.000 0.000 0.270 31 L C 0.053 176.836 176.870 -0.146 0.000 0.983 31 L CA -0.019 54.751 54.840 -0.117 0.000 0.822 31 L CB 1.920 43.918 42.059 -0.101 0.000 1.285 31 L HN 0.886 nan 8.230 nan 0.000 0.409 32 G N 2.476 111.105 108.800 -0.285 0.000 2.667 32 G HA2 0.629 4.589 3.960 -0.000 0.000 0.298 32 G HA3 0.629 4.589 3.960 -0.000 0.000 0.298 32 G C -1.848 172.794 174.900 -0.429 0.000 1.377 32 G CA -0.362 44.622 45.100 -0.194 0.000 0.964 32 G HN 0.202 nan 8.290 nan 0.000 0.493 33 F N 0.483 120.339 119.950 -0.157 0.000 2.458 33 F HA 0.497 5.024 4.527 -0.000 0.000 0.336 33 F C 0.634 176.326 175.800 -0.181 0.000 1.114 33 F CA -0.624 57.249 58.000 -0.211 0.000 0.987 33 F CB 2.810 41.595 39.000 -0.359 0.000 1.130 33 F HN 0.202 nan 8.300 nan 0.000 0.458 34 T N 5.164 119.648 114.554 -0.117 0.000 2.929 34 T HA 0.263 4.612 4.350 -0.000 0.000 0.331 34 T C -0.505 174.070 174.700 -0.208 0.000 1.120 34 T CA -0.404 61.522 62.100 -0.290 0.000 0.973 34 T CB 0.095 68.479 68.868 -0.808 0.000 1.036 34 T HN 0.326 nan 8.240 nan 0.000 0.502 35 L N 3.725 124.936 121.223 -0.021 0.000 2.418 35 L HA 0.252 4.591 4.340 -0.000 0.000 0.274 35 L C 1.077 178.069 176.870 0.203 0.000 1.135 35 L CA 0.748 55.652 54.840 0.107 0.000 0.870 35 L CB 0.635 42.741 42.059 0.078 0.000 1.154 35 L HN 0.636 nan 8.230 nan 0.000 0.462 36 Q N 1.873 121.759 119.800 0.143 0.000 2.391 36 Q HA 0.182 4.522 4.340 -0.000 0.000 0.243 36 Q C -0.715 175.179 176.000 -0.176 0.000 0.874 36 Q CA 0.138 55.951 55.803 0.017 0.000 0.950 36 Q CB 0.765 29.483 28.738 -0.033 0.000 1.103 36 Q HN 0.804 nan 8.270 nan 0.000 0.544 37 D N -0.763 119.595 120.400 -0.069 0.000 2.746 37 D HA 0.185 4.825 4.640 -0.000 0.000 0.211 37 D C -1.530 174.846 176.300 0.126 0.000 1.242 37 D CA -0.326 53.571 54.000 -0.172 0.000 0.790 37 D CB 1.230 41.961 40.800 -0.115 0.000 1.744 37 D HN 0.071 nan 8.370 nan 0.000 0.520 38 I N 4.094 124.801 120.570 0.228 0.000 2.281 38 I HA 0.139 4.309 4.170 -0.000 0.000 0.293 38 I C 1.611 177.827 176.117 0.165 0.000 1.085 38 I CA -0.500 60.864 61.300 0.107 0.000 1.257 38 I CB 1.372 39.292 38.000 -0.134 0.000 1.430 38 I HN 0.257 nan 8.210 nan 0.000 0.489 39 V N 5.374 125.355 119.914 0.111 0.000 2.283 39 V HA -0.109 4.011 4.120 -0.000 0.000 0.243 39 V C 0.890 177.084 176.094 0.167 0.000 1.039 39 V CA 1.553 63.928 62.300 0.124 0.000 1.016 39 V CB -0.294 31.570 31.823 0.068 0.000 0.650 39 V HN 0.723 nan 8.190 nan 0.000 0.449 40 K N -1.131 119.331 120.400 0.102 0.000 2.508 40 K HA 0.612 4.932 4.320 -0.000 0.000 0.260 40 K C -1.973 174.628 176.600 0.003 0.000 0.949 40 K CA -0.508 55.844 56.287 0.108 0.000 0.834 40 K CB 2.700 35.244 32.500 0.074 0.000 1.365 40 K HN -0.105 nan 8.250 nan 0.000 0.437 41 V N 2.302 122.241 119.914 0.042 0.000 2.588 41 V HA 0.340 4.460 4.120 -0.000 0.000 0.304 41 V C -1.431 174.676 176.094 0.020 0.000 1.042 41 V CA -0.633 61.654 62.300 -0.021 0.000 0.877 41 V CB 1.863 33.674 31.823 -0.019 0.000 0.996 41 V HN 0.826 nan 8.190 nan 0.000 0.425 42 D N 2.584 122.972 120.400 -0.019 0.000 2.462 42 D HA 0.251 4.891 4.640 -0.000 0.000 0.245 42 D C 0.825 177.115 176.300 -0.017 0.000 1.122 42 D CA -0.172 53.824 54.000 -0.008 0.000 0.864 42 D CB 2.051 42.840 40.800 -0.017 0.000 1.098 42 D HN 0.535 nan 8.370 nan 0.000 0.541 43 S N 1.170 116.871 115.700 0.002 0.000 2.593 43 S HA -0.072 4.398 4.470 -0.000 0.000 0.217 43 S C 1.530 176.125 174.600 -0.007 0.000 0.966 43 S CA 0.350 58.548 58.200 -0.004 0.000 0.914 43 S CB -0.037 63.170 63.200 0.011 0.000 0.776 43 S HN 0.341 nan 8.310 nan 0.000 0.523 44 S N 1.148 116.844 115.700 -0.007 0.000 2.517 44 S HA 0.047 4.517 4.470 -0.000 0.000 0.214 44 S C 1.507 176.098 174.600 -0.014 0.000 0.991 44 S CA 0.511 58.706 58.200 -0.007 0.000 0.906 44 S CB -0.350 62.849 63.200 -0.002 0.000 0.789 44 S HN 0.658 nan 8.310 nan 0.000 0.513 45 T N -1.626 112.915 114.554 -0.022 0.000 3.004 45 T HA 0.334 4.684 4.350 -0.000 0.000 0.266 45 T C 0.167 174.840 174.700 -0.045 0.000 0.986 45 T CA -0.144 61.939 62.100 -0.029 0.000 0.902 45 T CB -0.965 67.887 68.868 -0.027 0.000 1.118 45 T HN 0.449 nan 8.240 nan 0.000 0.522 46 N N 1.945 120.613 118.700 -0.053 0.000 2.696 46 N HA -0.137 4.603 4.740 -0.000 0.000 0.256 46 N C -1.153 174.277 175.510 -0.133 0.000 1.031 46 N CA 0.455 53.457 53.050 -0.081 0.000 0.730 46 N CB -0.705 37.743 38.487 -0.065 0.000 0.894 46 N HN 0.700 nan 8.380 nan 0.000 0.544 47 E N 0.208 120.320 120.200 -0.146 0.000 2.248 47 E HA 0.601 4.951 4.350 -0.000 0.000 0.267 47 E C -0.792 175.663 176.600 -0.243 0.000 0.877 47 E CA -0.777 55.500 56.400 -0.205 0.000 0.759 47 E CB 2.650 32.284 29.700 -0.111 0.000 1.182 47 E HN -0.047 nan 8.360 nan 0.000 0.418 48 V N 2.139 121.798 119.914 -0.425 0.000 2.823 48 V HA 0.342 4.462 4.120 -0.000 0.000 0.312 48 V C -1.139 174.894 176.094 -0.101 0.000 1.072 48 V CA -0.928 61.174 62.300 -0.330 0.000 0.937 48 V CB 2.300 33.840 31.823 -0.472 0.000 1.013 48 V HN 0.635 nan 8.190 nan 0.000 0.430 49 D N 3.418 123.825 120.400 0.012 0.000 2.344 49 D HA 0.622 5.262 4.640 -0.000 0.000 0.239 49 D C -0.687 175.706 176.300 0.155 0.000 1.064 49 D CA -0.082 53.992 54.000 0.123 0.000 0.829 49 D CB 1.678 42.522 40.800 0.073 0.000 1.129 49 D HN 0.297 nan 8.370 nan 0.000 0.506 50 L N 1.378 122.751 121.223 0.251 0.000 2.317 50 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 50 L C -0.299 176.714 176.870 0.237 0.000 1.024 50 L CA -1.221 53.767 54.840 0.247 0.000 0.810 50 L CB 1.730 43.967 42.059 0.297 0.000 1.240 50 L HN -0.016 nan 8.230 nan 0.000 0.427 51 V N 3.416 123.424 119.914 0.158 0.000 2.398 51 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 51 V C -0.763 175.402 176.094 0.119 0.000 1.026 51 V CA -0.388 61.941 62.300 0.047 0.000 0.868 51 V CB 1.156 32.973 31.823 -0.009 0.000 0.982 51 V HN 0.702 nan 8.190 nan 0.000 0.443 52 Y N 4.079 124.382 120.300 0.005 0.000 2.689 52 Y HA 0.795 5.345 4.550 -0.000 0.000 0.333 52 Y C -1.359 174.528 175.900 -0.022 0.000 1.208 52 Y CA -1.984 56.076 58.100 -0.067 0.000 1.055 52 Y CB 1.248 39.689 38.460 -0.032 0.000 1.304 52 Y HN 0.598 nan 8.280 nan 0.000 0.455 53 Y N -0.984 119.360 120.300 0.072 0.000 2.562 53 Y HA 0.786 5.336 4.550 -0.000 0.000 0.343 53 Y C -0.909 175.005 175.900 0.024 0.000 1.025 53 Y CA -1.815 56.246 58.100 -0.065 0.000 1.082 53 Y CB 1.980 40.371 38.460 -0.115 0.000 1.264 53 Y HN 0.791 nan 8.280 nan 0.000 0.478 54 E N 1.651 121.901 120.200 0.083 0.000 2.182 54 E HA 0.225 4.575 4.350 -0.000 0.000 0.258 54 E C -1.455 175.020 176.600 -0.207 0.000 0.879 54 E CA -0.861 55.421 56.400 -0.197 0.000 0.754 54 E CB 1.227 30.787 29.700 -0.232 0.000 1.162 54 E HN 0.767 nan 8.360 nan 0.000 0.419 55 Q N 2.817 122.496 119.800 -0.202 0.000 2.296 55 Q HA 0.103 4.443 4.340 -0.000 0.000 0.263 55 Q C -0.990 174.939 176.000 -0.118 0.000 1.026 55 Q CA 0.463 56.197 55.803 -0.115 0.000 0.912 55 Q CB 0.784 29.477 28.738 -0.074 0.000 1.198 55 Q HN 0.419 nan 8.270 nan 0.000 0.407 56 Q N 3.580 123.371 119.800 -0.014 0.000 2.325 56 Q HA 0.501 4.840 4.340 -0.000 0.000 0.270 56 Q C -0.927 175.227 176.000 0.257 0.000 1.020 56 Q CA -0.594 55.309 55.803 0.166 0.000 0.785 56 Q CB 2.271 31.204 28.738 0.325 0.000 1.259 56 Q HN 0.406 nan 8.270 nan 0.000 0.452 57 R N 2.253 122.917 120.500 0.272 0.000 2.599 57 R HA 0.632 4.972 4.340 -0.000 0.000 0.295 57 R C -1.283 175.270 176.300 0.421 0.000 0.963 57 R CA -0.638 55.566 56.100 0.174 0.000 0.883 57 R CB 1.621 31.955 30.300 0.057 0.000 1.171 57 R HN 0.695 nan 8.270 nan 0.000 0.450 58 W N 0.887 122.224 121.300 0.061 0.000 3.137 58 W HA 0.514 5.174 4.660 -0.000 0.000 0.324 58 W C -1.584 174.951 176.519 0.026 0.000 1.253 58 W CA -1.159 56.226 57.345 0.067 0.000 1.183 58 W CB 1.152 30.704 29.460 0.152 0.000 1.424 58 W HN 0.213 nan 8.180 nan 0.000 0.566 59 K N 2.821 123.312 120.400 0.152 0.000 2.358 59 K HA 0.612 4.932 4.320 -0.000 0.000 0.260 59 K C -1.489 175.134 176.600 0.037 0.000 0.956 59 K CA -0.582 55.706 56.287 0.002 0.000 0.834 59 K CB 1.073 33.559 32.500 -0.024 0.000 1.102 59 K HN 0.732 nan 8.250 nan 0.000 0.431 60 L N 3.933 125.142 121.223 -0.025 0.000 2.346 60 L HA 0.328 4.668 4.340 -0.000 0.000 0.274 60 L C 1.039 177.846 176.870 -0.104 0.000 1.007 60 L CA -0.833 53.942 54.840 -0.108 0.000 0.818 60 L CB 1.793 43.768 42.059 -0.141 0.000 1.284 60 L HN 0.731 nan 8.230 nan 0.000 0.424 61 N N 0.480 119.106 118.700 -0.122 0.000 2.331 61 N HA -0.132 4.608 4.740 -0.000 0.000 0.180 61 N C 1.707 177.198 175.510 -0.033 0.000 1.019 61 N CA 1.332 54.340 53.050 -0.069 0.000 0.881 61 N CB 0.255 38.709 38.487 -0.056 0.000 0.972 61 N HN 0.701 nan 8.380 nan 0.000 0.435 62 S N 0.410 116.077 115.700 -0.056 0.000 2.481 62 S HA 0.051 4.521 4.470 -0.000 0.000 0.231 62 S C 1.596 176.245 174.600 0.081 0.000 0.996 62 S CA 0.325 58.535 58.200 0.017 0.000 0.942 62 S CB -0.179 63.033 63.200 0.020 0.000 0.768 62 S HN 0.225 nan 8.310 nan 0.000 0.520 63 L N 0.430 121.705 121.223 0.086 0.000 2.700 63 L HA 0.459 4.798 4.340 -0.000 0.000 0.234 63 L C 0.737 177.767 176.870 0.268 0.000 1.156 63 L CA -0.236 54.718 54.840 0.191 0.000 0.946 63 L CB -0.065 42.113 42.059 0.199 0.000 1.216 63 L HN 0.351 nan 8.230 nan 0.000 0.493 64 M N 0.746 120.435 119.600 0.148 0.000 2.250 64 M HA 0.279 4.759 4.480 -0.000 0.000 0.344 64 M C -0.935 175.521 176.300 0.261 0.000 1.150 64 M CA -0.077 55.269 55.300 0.075 0.000 1.147 64 M CB 0.970 33.572 32.600 0.003 0.000 1.498 64 M HN 0.158 nan 8.290 nan 0.000 0.461 65 W N 3.023 124.371 121.300 0.079 0.000 3.146 65 W HA 0.502 5.162 4.660 -0.000 0.000 0.319 65 W C -2.197 174.422 176.519 0.166 0.000 1.258 65 W CA -0.939 56.471 57.345 0.108 0.000 1.189 65 W CB 0.438 29.888 29.460 -0.016 0.000 1.412 65 W HN 0.448 nan 8.180 nan 0.000 0.567 66 D N 2.497 123.145 120.400 0.413 0.000 2.392 66 D HA 0.343 4.983 4.640 -0.000 0.000 0.228 66 D C -1.781 174.746 176.300 0.379 0.000 1.074 66 D CA -2.327 51.806 54.000 0.220 0.000 0.838 66 D CB 2.238 43.113 40.800 0.125 0.000 1.067 66 D HN 0.132 nan 8.370 nan 0.000 0.511 67 P HA 0.024 nan 4.420 nan 0.000 0.261 67 P C 0.450 177.845 177.300 0.159 0.000 1.297 67 P CA 0.393 63.682 63.100 0.315 0.000 0.757 67 P CB 0.206 31.980 31.700 0.124 0.000 1.149 68 N N -0.585 118.168 118.700 0.088 0.000 2.415 68 N HA -0.016 4.724 4.740 -0.000 0.000 0.174 68 N C 1.338 176.797 175.510 -0.085 0.000 1.048 68 N CA 0.524 53.574 53.050 0.001 0.000 0.895 68 N CB 0.024 38.502 38.487 -0.014 0.000 1.036 68 N HN 0.129 nan 8.380 nan 0.000 0.449 69 E N -0.230 119.863 120.200 -0.179 0.000 2.418 69 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 69 E C -0.195 175.976 176.600 -0.715 0.000 1.026 69 E CA 0.804 56.879 56.400 -0.542 0.000 0.862 69 E CB 0.042 29.207 29.700 -0.893 0.000 0.799 69 E HN 0.379 nan 8.360 nan 0.000 0.518 70 Y N -1.104 119.202 120.300 0.011 0.000 2.629 70 Y HA 0.344 4.894 4.550 -0.000 0.000 0.282 70 Y C 0.792 176.683 175.900 -0.014 0.000 0.994 70 Y CA -0.553 57.526 58.100 -0.035 0.000 1.126 70 Y CB 0.834 39.236 38.460 -0.098 0.000 1.187 70 Y HN -0.048 nan 8.280 nan 0.000 0.600 71 G N 1.679 110.519 108.800 0.067 0.000 2.395 71 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.292 71 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.292 71 G C 0.422 175.366 174.900 0.074 0.000 0.953 71 G CA 0.989 46.117 45.100 0.047 0.000 1.207 71 G HN 0.865 nan 8.290 nan 0.000 0.503 72 N N -2.377 116.376 118.700 0.088 0.000 2.714 72 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 72 N C 0.448 176.025 175.510 0.113 0.000 1.117 72 N CA 0.926 54.022 53.050 0.077 0.000 0.719 72 N CB -0.881 37.629 38.487 0.037 0.000 1.081 72 N HN 0.758 nan 8.380 nan 0.000 0.557 73 I N 0.952 121.634 120.570 0.188 0.000 2.363 73 I HA 0.029 4.199 4.170 -0.000 0.000 0.292 73 I C 2.069 178.414 176.117 0.380 0.000 1.075 73 I CA -0.089 61.357 61.300 0.242 0.000 1.333 73 I CB 0.830 38.944 38.000 0.190 0.000 1.415 73 I HN 0.215 nan 8.210 nan 0.000 0.502 74 T N 1.478 116.187 114.554 0.260 0.000 2.857 74 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 74 T C 0.381 175.327 174.700 0.409 0.000 1.048 74 T CA 1.236 63.487 62.100 0.252 0.000 1.139 74 T CB -0.167 68.794 68.868 0.154 0.000 0.874 74 T HN 0.767 nan 8.240 nan 0.000 0.455 75 D N -0.082 120.588 120.400 0.449 0.000 2.825 75 D HA 0.578 5.218 4.640 -0.000 0.000 0.327 75 D C -0.744 175.884 176.300 0.547 0.000 1.277 75 D CA -1.067 53.238 54.000 0.509 0.000 0.950 75 D CB 0.670 41.596 40.800 0.209 0.000 1.438 75 D HN 0.421 nan 8.370 nan 0.000 0.526 76 F N -3.269 116.783 119.950 0.169 0.000 2.842 76 F HA 0.754 5.281 4.527 -0.000 0.000 0.319 76 F C -1.797 174.034 175.800 0.052 0.000 1.159 76 F CA -1.241 56.796 58.000 0.062 0.000 0.902 76 F CB 0.967 39.948 39.000 -0.031 0.000 1.311 76 F HN 0.301 nan 8.300 nan 0.000 0.453 77 R N 0.467 121.013 120.500 0.077 0.000 2.589 77 R HA 0.822 5.162 4.340 -0.000 0.000 0.293 77 R C -1.103 175.253 176.300 0.093 0.000 0.963 77 R CA -0.811 55.268 56.100 -0.035 0.000 0.905 77 R CB 1.945 32.250 30.300 0.009 0.000 1.144 77 R HN 0.905 nan 8.270 nan 0.000 0.459 78 T N -0.068 114.486 114.554 -0.000 0.000 2.942 78 T HA 0.219 4.569 4.350 -0.000 0.000 0.327 78 T C -1.022 173.656 174.700 -0.036 0.000 1.360 78 T CA -0.601 61.544 62.100 0.076 0.000 1.055 78 T CB 1.317 70.352 68.868 0.278 0.000 1.261 78 T HN 0.535 nan 8.240 nan 0.000 0.485 79 S N 2.330 118.005 115.700 -0.042 0.000 2.626 79 S HA 0.220 4.690 4.470 -0.000 0.000 0.303 79 S C 1.626 176.125 174.600 -0.169 0.000 1.256 79 S CA 0.294 58.440 58.200 -0.090 0.000 1.069 79 S CB 0.075 63.231 63.200 -0.074 0.000 0.807 79 S HN 0.909 nan 8.310 nan 0.000 0.500 80 A N 4.677 127.356 122.820 -0.235 0.000 2.225 80 A HA 0.188 4.508 4.320 -0.000 0.000 0.215 80 A C 2.170 179.598 177.584 -0.261 0.000 1.164 80 A CA 1.331 53.140 52.037 -0.380 0.000 0.710 80 A CB -0.872 17.670 19.000 -0.764 0.000 0.780 80 A HN 1.264 nan 8.150 nan 0.000 0.473 81 A N -0.543 122.165 122.820 -0.187 0.000 2.167 81 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 81 A C 1.478 178.953 177.584 -0.181 0.000 1.151 81 A CA 1.210 53.159 52.037 -0.146 0.000 0.735 81 A CB -0.200 18.738 19.000 -0.104 0.000 0.802 81 A HN 0.440 nan 8.150 nan 0.000 0.467 82 D N -0.212 120.023 120.400 -0.275 0.000 2.289 82 D HA 0.125 4.765 4.640 -0.000 0.000 0.207 82 D C 0.712 176.725 176.300 -0.479 0.000 0.966 82 D CA 0.820 54.511 54.000 -0.516 0.000 0.868 82 D CB 0.187 40.481 40.800 -0.842 0.000 0.943 82 D HN 0.700 nan 8.370 nan 0.000 0.514 83 I N -4.186 116.267 120.570 -0.195 0.000 2.828 83 I HA 0.425 4.595 4.170 -0.000 0.000 0.302 83 I C -0.719 175.513 176.117 0.192 0.000 1.101 83 I CA -1.473 59.870 61.300 0.071 0.000 1.031 83 I CB 1.793 39.896 38.000 0.173 0.000 1.231 83 I HN -0.256 nan 8.210 nan 0.000 0.427 84 W N 4.892 126.297 121.300 0.175 0.000 2.295 84 W HA 0.408 5.068 4.660 -0.000 0.000 0.335 84 W C -0.018 176.601 176.519 0.165 0.000 1.351 84 W CA 0.774 58.223 57.345 0.172 0.000 1.273 84 W CB 0.724 30.358 29.460 0.290 0.000 1.214 84 W HN 0.773 nan 8.180 nan 0.000 0.563 85 T N 5.663 119.763 114.554 -0.757 0.000 2.885 85 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 85 T C -2.395 171.258 174.700 -1.744 0.000 1.019 85 T CA -2.218 59.287 62.100 -0.991 0.000 1.010 85 T CB 1.702 70.354 68.868 -0.360 0.000 1.022 85 T HN 0.346 nan 8.240 nan 0.000 0.466 86 P HA 0.169 nan 4.420 nan 0.000 0.269 86 P C -0.386 176.697 177.300 -0.361 0.000 1.215 86 P CA -0.117 62.443 63.100 -0.900 0.000 0.780 86 P CB 0.467 31.841 31.700 -0.544 0.000 0.898 87 D N 1.659 122.023 120.400 -0.060 0.000 3.057 87 D HA 0.090 4.729 4.640 -0.000 0.000 0.246 87 D C 0.192 176.573 176.300 0.135 0.000 1.238 87 D CA -0.390 53.646 54.000 0.060 0.000 0.949 87 D CB -0.585 40.318 40.800 0.173 0.000 1.086 87 D HN 0.049 nan 8.370 nan 0.000 0.487 88 I N 1.202 121.821 120.570 0.082 0.000 2.533 88 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 88 I C 0.516 176.734 176.117 0.168 0.000 1.109 88 I CA 0.280 61.662 61.300 0.136 0.000 1.412 88 I CB 0.361 38.420 38.000 0.098 0.000 1.396 88 I HN 0.061 nan 8.210 nan 0.000 0.543 89 T N 5.049 119.711 114.554 0.179 0.000 2.912 89 T HA 0.583 4.933 4.350 -0.000 0.000 0.299 89 T C -0.109 174.579 174.700 -0.019 0.000 1.052 89 T CA -0.608 61.571 62.100 0.132 0.000 0.996 89 T CB 1.986 70.943 68.868 0.147 0.000 1.070 89 T HN 0.673 nan 8.240 nan 0.000 0.465 90 A N 1.598 124.352 122.820 -0.110 0.000 2.450 90 A HA 0.420 4.740 4.320 -0.000 0.000 0.255 90 A C 0.181 177.685 177.584 -0.133 0.000 1.096 90 A CA -0.029 51.693 52.037 -0.525 0.000 0.778 90 A CB -0.105 18.616 19.000 -0.465 0.000 1.031 90 A HN 0.893 nan 8.150 nan 0.000 0.494 91 Y N 1.457 121.623 120.300 -0.222 0.000 2.544 91 Y HA 0.044 4.594 4.550 -0.000 0.000 0.286 91 Y C 1.692 177.575 175.900 -0.029 0.000 1.141 91 Y CA 0.711 58.797 58.100 -0.024 0.000 1.299 91 Y CB 0.078 38.543 38.460 0.008 0.000 1.030 91 Y HN 0.723 nan 8.280 nan 0.000 0.543 92 S N -1.481 114.264 115.700 0.076 0.000 2.740 92 S HA 0.223 4.693 4.470 -0.000 0.000 0.244 92 S C 0.094 174.741 174.600 0.078 0.000 1.101 92 S CA -0.577 57.670 58.200 0.077 0.000 1.123 92 S CB -0.544 62.718 63.200 0.104 0.000 1.012 92 S HN 0.136 nan 8.310 nan 0.000 0.491 93 S N 1.279 117.001 115.700 0.036 0.000 2.572 93 S HA 0.317 4.787 4.470 -0.000 0.000 0.279 93 S C 1.076 175.700 174.600 0.040 0.000 1.341 93 S CA 0.261 58.496 58.200 0.059 0.000 1.043 93 S CB 0.808 64.025 63.200 0.029 0.000 0.887 93 S HN 0.606 nan 8.310 nan 0.000 0.516 94 T N -0.852 113.730 114.554 0.047 0.000 3.069 94 T HA 0.373 4.723 4.350 -0.000 0.000 0.252 94 T C 0.452 175.156 174.700 0.007 0.000 1.053 94 T CA -0.361 61.748 62.100 0.015 0.000 0.964 94 T CB -0.240 68.630 68.868 0.004 0.000 1.005 94 T HN 0.674 nan 8.240 nan 0.000 0.532 95 R N 0.849 121.358 120.500 0.016 0.000 2.680 95 R HA 0.479 4.819 4.340 -0.000 0.000 0.269 95 R C -3.232 173.071 176.300 0.004 0.000 1.026 95 R CA -2.035 54.070 56.100 0.008 0.000 0.889 95 R CB 1.649 31.959 30.300 0.018 0.000 1.241 95 R HN 0.009 nan 8.270 nan 0.000 0.463 96 P HA -0.041 nan 4.420 nan 0.000 0.267 96 P C -0.366 176.938 177.300 0.006 0.000 1.209 96 P CA -0.263 62.828 63.100 -0.016 0.000 0.763 96 P CB 0.567 32.254 31.700 -0.022 0.000 0.816 97 V N 4.059 123.984 119.914 0.019 0.000 2.788 97 V HA -0.005 4.115 4.120 -0.000 0.000 0.307 97 V C -0.126 175.975 176.094 0.012 0.000 1.069 97 V CA 0.320 62.643 62.300 0.038 0.000 1.173 97 V CB 0.043 31.911 31.823 0.076 0.000 0.925 97 V HN 0.452 nan 8.190 nan 0.000 0.492 98 Q N 4.161 123.963 119.800 0.003 0.000 2.222 98 Q HA 0.599 4.939 4.340 -0.000 0.000 0.252 98 Q C -0.860 175.121 176.000 -0.032 0.000 0.926 98 Q CA -0.865 54.931 55.803 -0.012 0.000 0.899 98 Q CB 2.236 30.967 28.738 -0.011 0.000 1.250 98 Q HN 0.741 nan 8.270 nan 0.000 0.441 99 V N 3.403 123.300 119.914 -0.027 0.000 2.406 99 V HA 0.050 4.169 4.120 -0.000 0.000 0.272 99 V C 0.228 176.298 176.094 -0.039 0.000 1.043 99 V CA -0.103 62.176 62.300 -0.034 0.000 0.915 99 V CB 1.119 32.936 31.823 -0.009 0.000 0.988 99 V HN 0.696 nan 8.190 nan 0.000 0.466 100 L N 3.919 125.108 121.223 -0.057 0.000 2.556 100 L HA 0.232 4.572 4.340 -0.000 0.000 0.226 100 L C 1.195 178.039 176.870 -0.044 0.000 1.089 100 L CA 0.846 55.655 54.840 -0.051 0.000 0.864 100 L CB 0.075 42.096 42.059 -0.063 0.000 1.067 100 L HN 0.797 nan 8.230 nan 0.000 0.477 101 S N -1.366 114.307 115.700 -0.044 0.000 2.607 101 S HA 0.777 5.247 4.470 -0.000 0.000 0.303 101 S C -2.727 171.869 174.600 -0.006 0.000 1.086 101 S CA -1.380 56.796 58.200 -0.040 0.000 0.995 101 S CB 1.479 64.636 63.200 -0.072 0.000 1.084 101 S HN -0.146 nan 8.310 nan 0.000 0.507 102 P HA 0.227 nan 4.420 nan 0.000 0.269 102 P C -0.824 176.516 177.300 0.067 0.000 1.209 102 P CA -0.243 62.869 63.100 0.019 0.000 0.776 102 P CB 0.231 31.934 31.700 0.006 0.000 0.876 103 Q N 2.464 122.306 119.800 0.071 0.000 2.678 103 Q HA 0.329 4.669 4.340 -0.000 0.000 0.222 103 Q C -0.226 175.793 176.000 0.031 0.000 1.281 103 Q CA 0.344 56.220 55.803 0.122 0.000 0.994 103 Q CB -0.458 28.322 28.738 0.069 0.000 1.452 103 Q HN 0.466 nan 8.270 nan 0.000 0.570 104 I N 0.312 120.935 120.570 0.088 0.000 2.619 104 I HA 0.681 4.851 4.170 -0.000 0.000 0.292 104 I C -0.626 175.514 176.117 0.038 0.000 1.100 104 I CA -1.129 60.174 61.300 0.005 0.000 1.043 104 I CB 2.249 40.254 38.000 0.008 0.000 1.239 104 I HN 0.215 nan 8.210 nan 0.000 0.420 105 A N 4.659 127.432 122.820 -0.077 0.000 2.371 105 A HA 0.717 5.037 4.320 -0.000 0.000 0.311 105 A C -0.950 176.535 177.584 -0.164 0.000 1.068 105 A CA -0.672 51.316 52.037 -0.080 0.000 0.744 105 A CB 1.966 20.850 19.000 -0.193 0.000 1.239 105 A HN 0.582 nan 8.150 nan 0.000 0.435 106 V N 3.458 123.277 119.914 -0.158 0.000 2.461 106 V HA 0.638 4.758 4.120 -0.000 0.000 0.275 106 V C -0.520 175.397 176.094 -0.295 0.000 1.047 106 V CA -0.041 62.128 62.300 -0.217 0.000 0.955 106 V CB 0.853 32.600 31.823 -0.126 0.000 0.988 106 V HN 0.732 nan 8.190 nan 0.000 0.471 107 V N 5.353 125.011 119.914 -0.427 0.000 2.628 107 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 107 V C 0.299 176.346 176.094 -0.079 0.000 1.045 107 V CA -0.425 61.678 62.300 -0.327 0.000 0.905 107 V CB 1.959 33.519 31.823 -0.439 0.000 0.997 107 V HN 0.990 nan 8.190 nan 0.000 0.436 108 T N 2.039 116.532 114.554 -0.102 0.000 2.912 108 T HA 0.334 4.684 4.350 -0.000 0.000 0.288 108 T C 1.176 175.499 174.700 -0.628 0.000 1.030 108 T CA -0.230 61.750 62.100 -0.199 0.000 1.020 108 T CB 1.159 69.875 68.868 -0.254 0.000 1.056 108 T HN 0.954 nan 8.240 nan 0.000 0.480 109 H N 1.960 120.393 119.070 -1.063 0.000 2.426 109 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 109 H C 1.116 175.943 175.328 -0.836 0.000 1.107 109 H CA 1.944 56.932 56.048 -1.765 0.000 1.298 109 H CB -0.303 28.633 29.762 -1.377 0.000 1.377 109 H HN 0.667 nan 8.280 nan 0.000 0.519 110 D N 0.010 119.751 120.400 -1.099 0.000 2.378 110 D HA 0.037 4.677 4.640 -0.000 0.000 0.227 110 D C 1.596 177.688 176.300 -0.346 0.000 1.012 110 D CA 1.002 54.638 54.000 -0.607 0.000 0.905 110 D CB -0.550 39.907 40.800 -0.573 0.000 0.895 110 D HN 0.696 nan 8.370 nan 0.000 0.532 111 G N 0.296 108.900 108.800 -0.326 0.000 2.234 111 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.235 111 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.235 111 G C 0.385 175.175 174.900 -0.184 0.000 0.997 111 G CA 0.302 45.302 45.100 -0.167 0.000 0.623 111 G HN 0.808 nan 8.290 nan 0.000 0.514 112 S N 0.196 115.749 115.700 -0.245 0.000 2.531 112 S HA 0.610 5.080 4.470 -0.000 0.000 0.279 112 S C 0.060 174.465 174.600 -0.324 0.000 1.305 112 S CA 0.012 58.057 58.200 -0.258 0.000 1.058 112 S CB 2.189 65.258 63.200 -0.219 0.000 0.899 112 S HN 1.179 nan 8.310 nan 0.000 0.493 113 V N 4.653 124.262 119.914 -0.509 0.000 2.495 113 V HA 0.514 4.633 4.120 -0.000 0.000 0.298 113 V C -0.132 175.581 176.094 -0.634 0.000 1.031 113 V CA -0.729 61.169 62.300 -0.670 0.000 0.871 113 V CB 1.560 32.693 31.823 -1.149 0.000 0.988 113 V HN 1.022 nan 8.190 nan 0.000 0.432 114 M N 5.572 124.938 119.600 -0.389 0.000 2.085 114 M HA 0.550 5.030 4.480 -0.000 0.000 0.309 114 M C -1.973 174.295 176.300 -0.054 0.000 0.947 114 M CA -0.532 54.637 55.300 -0.218 0.000 0.918 114 M CB 1.291 33.812 32.600 -0.131 0.000 1.504 114 M HN 0.686 nan 8.290 nan 0.000 0.420 115 F N 6.790 126.645 119.950 -0.158 0.000 2.482 115 F HA 0.669 5.196 4.527 -0.000 0.000 0.331 115 F C -1.441 174.360 175.800 0.002 0.000 1.115 115 F CA -1.408 56.573 58.000 -0.031 0.000 0.955 115 F CB 1.072 40.158 39.000 0.143 0.000 1.136 115 F HN 0.470 nan 8.300 nan 0.000 0.452 116 I N 8.021 128.448 120.570 -0.239 0.000 2.714 116 I HA 0.269 4.439 4.170 -0.000 0.000 0.276 116 I C -2.532 173.323 176.117 -0.436 0.000 1.196 116 I CA -1.653 59.444 61.300 -0.339 0.000 1.068 116 I CB 1.146 39.020 38.000 -0.211 0.000 1.291 116 I HN 0.339 nan 8.210 nan 0.000 0.530 117 P HA 0.318 nan 4.420 nan 0.000 0.275 117 P C -0.432 176.745 177.300 -0.205 0.000 1.227 117 P CA -0.166 62.696 63.100 -0.397 0.000 0.781 117 P CB 1.416 32.848 31.700 -0.447 0.000 0.906 118 A N 3.422 126.157 122.820 -0.142 0.000 2.303 118 A HA 0.597 4.916 4.320 -0.000 0.000 0.317 118 A C -0.315 177.149 177.584 -0.200 0.000 1.149 118 A CA -0.318 51.653 52.037 -0.111 0.000 0.822 118 A CB 0.669 19.644 19.000 -0.042 0.000 1.131 118 A HN 0.601 nan 8.150 nan 0.000 0.493 119 Q N 0.111 119.698 119.800 -0.354 0.000 2.426 119 Q HA 0.393 4.733 4.340 -0.000 0.000 0.278 119 Q C -1.107 174.669 176.000 -0.373 0.000 1.007 119 Q CA -0.670 54.907 55.803 -0.378 0.000 0.850 119 Q CB 2.845 31.291 28.738 -0.487 0.000 1.427 119 Q HN 0.786 nan 8.270 nan 0.000 0.391 120 R N 1.894 122.302 120.500 -0.153 0.000 2.445 120 R HA 0.640 4.980 4.340 -0.000 0.000 0.308 120 R C -1.718 174.617 176.300 0.057 0.000 0.961 120 R CA -0.625 55.453 56.100 -0.036 0.000 0.862 120 R CB 0.978 31.273 30.300 -0.008 0.000 1.144 120 R HN 0.547 nan 8.270 nan 0.000 0.447 121 L N 2.417 123.751 121.223 0.185 0.000 2.385 121 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 121 L C -1.259 175.769 176.870 0.264 0.000 0.990 121 L CA -0.010 54.984 54.840 0.257 0.000 0.821 121 L CB 2.440 44.760 42.059 0.436 0.000 1.279 121 L HN 0.506 nan 8.230 nan 0.000 0.412 122 S N 4.830 120.650 115.700 0.200 0.000 2.429 122 S HA 0.742 5.211 4.470 -0.000 0.000 0.302 122 S C -0.823 173.920 174.600 0.238 0.000 1.115 122 S CA -0.343 57.964 58.200 0.178 0.000 1.095 122 S CB 0.292 63.537 63.200 0.076 0.000 0.987 122 S HN 0.484 nan 8.310 nan 0.000 0.474 123 F N 0.894 120.849 119.950 0.007 0.000 2.620 123 F HA 0.719 5.246 4.527 -0.000 0.000 0.320 123 F C -0.727 175.069 175.800 -0.007 0.000 1.069 123 F CA -1.762 56.230 58.000 -0.012 0.000 0.953 123 F CB 0.747 39.727 39.000 -0.032 0.000 1.322 123 F HN 0.305 nan 8.300 nan 0.000 0.479 124 M N 2.992 122.570 119.600 -0.036 0.000 2.188 124 M HA 0.456 4.936 4.480 -0.000 0.000 0.354 124 M C -0.659 175.495 176.300 -0.244 0.000 1.342 124 M CA -0.178 55.044 55.300 -0.130 0.000 1.117 124 M CB 0.757 33.355 32.600 -0.004 0.000 1.670 124 M HN 0.813 nan 8.290 nan 0.000 0.466 125 c N 3.083 121.504 118.600 -0.299 0.000 3.198 125 c HA 0.222 4.792 4.570 -0.000 0.000 0.438 125 c C -1.508 172.484 174.090 -0.164 0.000 0.952 125 c CA -0.970 55.199 56.329 -0.266 0.000 1.216 125 c CB 1.221 43.357 42.510 -0.623 0.000 1.594 125 c HN 0.936 nan 8.230 nan 0.000 0.598 126 D N 6.780 127.130 120.400 -0.083 0.000 2.316 126 D HA 0.381 5.021 4.640 -0.000 0.000 0.245 126 D C -1.296 174.966 176.300 -0.063 0.000 1.171 126 D CA -1.592 52.370 54.000 -0.064 0.000 0.856 126 D CB 1.716 42.489 40.800 -0.045 0.000 1.090 126 D HN 0.570 nan 8.370 nan 0.000 0.476 127 P HA 0.050 nan 4.420 nan 0.000 0.257 127 P C 0.022 177.288 177.300 -0.057 0.000 1.325 127 P CA -0.210 62.859 63.100 -0.050 0.000 0.850 127 P CB 0.047 31.743 31.700 -0.007 0.000 1.324 128 T N 1.050 115.573 114.554 -0.052 0.000 2.829 128 T HA 0.335 4.685 4.350 -0.000 0.000 0.293 128 T C 1.377 176.043 174.700 -0.056 0.000 0.970 128 T CA 1.603 63.679 62.100 -0.040 0.000 1.168 128 T CB -0.361 68.488 68.868 -0.031 0.000 0.911 128 T HN 0.377 nan 8.240 nan 0.000 0.535 129 G N 2.690 111.465 108.800 -0.041 0.000 2.144 129 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 129 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 129 G C 1.034 175.897 174.900 -0.062 0.000 0.988 129 G CA 0.096 45.168 45.100 -0.047 0.000 0.659 129 G HN 0.688 nan 8.290 nan 0.000 0.522 130 V N 1.395 121.276 119.914 -0.056 0.000 2.720 130 V HA -0.067 4.053 4.120 -0.000 0.000 0.256 130 V C 2.286 178.405 176.094 0.040 0.000 1.082 130 V CA 2.929 65.201 62.300 -0.047 0.000 1.101 130 V CB -0.125 31.720 31.823 0.036 0.000 0.693 130 V HN 0.659 nan 8.190 nan 0.000 0.479 131 D N -0.423 120.001 120.400 0.039 0.000 2.350 131 D HA 0.027 4.667 4.640 -0.000 0.000 0.213 131 D C 1.255 177.563 176.300 0.015 0.000 1.031 131 D CA 0.772 54.797 54.000 0.040 0.000 0.861 131 D CB -0.162 40.661 40.800 0.040 0.000 0.926 131 D HN 0.593 nan 8.370 nan 0.000 0.520 132 S N -0.299 115.400 115.700 -0.003 0.000 2.632 132 S HA 0.084 4.554 4.470 -0.000 0.000 0.267 132 S C 1.106 175.699 174.600 -0.011 0.000 1.276 132 S CA -0.593 57.601 58.200 -0.010 0.000 0.998 132 S CB 2.342 65.531 63.200 -0.019 0.000 0.953 132 S HN 0.030 nan 8.310 nan 0.000 0.547 133 E N 0.314 120.508 120.200 -0.010 0.000 2.106 133 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 133 E C 1.627 178.216 176.600 -0.018 0.000 0.984 133 E CA 1.005 57.400 56.400 -0.009 0.000 0.806 133 E CB -0.072 29.624 29.700 -0.007 0.000 0.750 133 E HN 0.708 nan 8.360 nan 0.000 0.458 134 E N -0.083 120.101 120.200 -0.026 0.000 2.110 134 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 134 E C 1.300 177.864 176.600 -0.060 0.000 0.988 134 E CA 0.886 57.264 56.400 -0.037 0.000 0.804 134 E CB -0.200 29.478 29.700 -0.037 0.000 0.745 134 E HN 0.363 nan 8.360 nan 0.000 0.458 135 G N 0.230 108.986 108.800 -0.074 0.000 2.593 135 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 135 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 135 G C -0.468 174.312 174.900 -0.200 0.000 1.312 135 G CA -0.157 44.863 45.100 -0.134 0.000 0.896 135 G HN 0.352 nan 8.290 nan 0.000 0.574 136 V N -0.723 118.979 119.914 -0.354 0.000 3.114 136 V HA 0.852 4.972 4.120 -0.000 0.000 0.308 136 V C -0.174 175.710 176.094 -0.350 0.000 1.168 136 V CA 0.370 62.449 62.300 -0.369 0.000 1.015 136 V CB 2.377 33.940 31.823 -0.435 0.000 1.050 136 V HN 1.490 nan 8.190 nan 0.000 0.433 137 T N 2.960 117.409 114.554 -0.175 0.000 2.861 137 T HA 0.656 5.006 4.350 -0.000 0.000 0.287 137 T C -1.119 173.607 174.700 0.042 0.000 1.003 137 T CA -0.256 61.815 62.100 -0.049 0.000 0.977 137 T CB 1.175 70.028 68.868 -0.025 0.000 0.996 137 T HN 0.823 nan 8.240 nan 0.000 0.448 138 c N 2.149 120.845 118.600 0.161 0.000 2.898 138 c HA 0.975 5.545 4.570 -0.000 0.000 0.304 138 c C -0.252 173.966 174.090 0.213 0.000 1.237 138 c CA -0.680 55.805 56.329 0.260 0.000 1.529 138 c CB 1.259 44.063 42.510 0.490 0.000 2.021 138 c HN 1.079 nan 8.230 nan 0.000 0.474 139 A N 1.137 124.079 122.820 0.203 0.000 2.475 139 A HA 0.928 5.247 4.320 -0.000 0.000 0.301 139 A C -1.416 176.181 177.584 0.021 0.000 1.059 139 A CA -0.504 51.570 52.037 0.062 0.000 0.710 139 A CB 1.655 20.679 19.000 0.041 0.000 1.288 139 A HN 1.383 nan 8.150 nan 0.000 0.408 140 V N 1.268 121.078 119.914 -0.173 0.000 2.888 140 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 140 V C -1.359 174.542 176.094 -0.322 0.000 1.114 140 V CA -0.735 61.382 62.300 -0.306 0.000 0.940 140 V CB 2.201 33.616 31.823 -0.680 0.000 1.021 140 V HN 0.904 nan 8.190 nan 0.000 0.426 141 K N 5.374 125.566 120.400 -0.346 0.000 2.274 141 K HA 0.633 4.953 4.320 -0.000 0.000 0.262 141 K C -1.640 174.604 176.600 -0.594 0.000 0.961 141 K CA -0.212 55.924 56.287 -0.253 0.000 0.833 141 K CB 1.773 34.260 32.500 -0.020 0.000 1.102 141 K HN 0.516 nan 8.250 nan 0.000 0.436 142 F N 0.619 120.408 119.950 -0.268 0.000 2.458 142 F HA 0.721 5.248 4.527 -0.000 0.000 0.330 142 F C 0.840 176.465 175.800 -0.291 0.000 1.082 142 F CA -0.450 57.397 58.000 -0.256 0.000 0.995 142 F CB 2.308 41.349 39.000 0.067 0.000 1.170 142 F HN 0.624 nan 8.300 nan 0.000 0.478 143 G N 0.137 108.837 108.800 -0.167 0.000 2.377 143 G HA2 0.350 4.310 3.960 -0.000 0.000 0.297 143 G HA3 0.350 4.310 3.960 -0.000 0.000 0.297 143 G C -1.411 173.583 174.900 0.157 0.000 1.547 143 G CA -0.974 44.118 45.100 -0.013 0.000 0.833 143 G HN 0.688 nan 8.290 nan 0.000 0.583 144 S N -0.211 115.662 115.700 0.289 0.000 2.558 144 S HA 0.073 4.543 4.470 -0.000 0.000 0.288 144 S C 1.033 175.941 174.600 0.514 0.000 1.318 144 S CA 0.464 58.898 58.200 0.390 0.000 1.056 144 S CB 0.268 63.725 63.200 0.428 0.000 0.853 144 S HN 0.739 nan 8.310 nan 0.000 0.505 145 W N 4.303 125.755 121.300 0.253 0.000 2.640 145 W HA 0.077 4.737 4.660 -0.000 0.000 0.268 145 W C 1.087 177.654 176.519 0.080 0.000 1.263 145 W CA 1.046 58.495 57.345 0.173 0.000 1.344 145 W CB 0.162 29.680 29.460 0.096 0.000 1.093 145 W HN 0.725 nan 8.180 nan 0.000 0.603 146 V N -3.317 116.685 119.914 0.147 0.000 3.497 146 V HA 0.272 4.391 4.120 -0.000 0.000 0.272 146 V C -0.370 175.741 176.094 0.028 0.000 1.474 146 V CA -0.176 62.103 62.300 -0.034 0.000 1.025 146 V CB -0.827 30.918 31.823 -0.129 0.000 0.820 146 V HN -0.082 nan 8.190 nan 0.000 0.437 147 Y N 3.441 123.907 120.300 0.278 0.000 2.336 147 Y HA 0.653 5.203 4.550 -0.000 0.000 0.335 147 Y C 1.304 177.217 175.900 0.021 0.000 1.046 147 Y CA 0.048 58.249 58.100 0.169 0.000 1.198 147 Y CB 1.176 39.730 38.460 0.156 0.000 1.182 147 Y HN 0.369 nan 8.280 nan 0.000 0.502 148 S N 0.973 116.589 115.700 -0.140 0.000 2.608 148 S HA 0.210 4.680 4.470 -0.000 0.000 0.261 148 S C 1.594 176.023 174.600 -0.285 0.000 1.314 148 S CA -0.335 57.455 58.200 -0.683 0.000 0.992 148 S CB 0.975 63.801 63.200 -0.623 0.000 0.935 148 S HN 0.933 nan 8.310 nan 0.000 0.564 149 G N 0.041 108.590 108.800 -0.418 0.000 2.485 149 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.221 149 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.221 149 G C 0.791 175.553 174.900 -0.230 0.000 1.115 149 G CA 0.603 45.520 45.100 -0.305 0.000 0.751 149 G HN 0.647 nan 8.290 nan 0.000 0.567 150 F N 0.714 120.611 119.950 -0.089 0.000 2.325 150 F HA 0.150 4.676 4.527 -0.000 0.000 0.299 150 F C 2.545 178.333 175.800 -0.021 0.000 1.090 150 F CA 1.164 59.137 58.000 -0.045 0.000 1.392 150 F CB -0.028 38.946 39.000 -0.044 0.000 1.053 150 F HN 0.167 nan 8.300 nan 0.000 0.521 151 E N -0.354 119.940 120.200 0.158 0.000 2.132 151 E HA 0.234 4.584 4.350 -0.000 0.000 0.193 151 E C 0.267 176.863 176.600 -0.006 0.000 0.951 151 E CA 0.496 56.952 56.400 0.094 0.000 0.843 151 E CB 0.479 30.303 29.700 0.207 0.000 0.807 151 E HN 0.139 nan 8.360 nan 0.000 0.467 152 I N 1.379 121.966 120.570 0.028 0.000 2.406 152 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 152 I C -1.089 175.050 176.117 0.037 0.000 0.999 152 I CA -0.861 60.451 61.300 0.021 0.000 1.124 152 I CB 1.710 39.748 38.000 0.063 0.000 1.289 152 I HN -0.066 nan 8.210 nan 0.000 0.441 153 D N 6.419 126.841 120.400 0.036 0.000 2.217 153 D HA 0.486 5.126 4.640 -0.000 0.000 0.243 153 D C -1.262 175.070 176.300 0.055 0.000 1.054 153 D CA -0.290 53.730 54.000 0.033 0.000 0.838 153 D CB 1.487 42.303 40.800 0.027 0.000 1.162 153 D HN 0.133 nan 8.370 nan 0.000 0.472 154 L N 3.383 124.639 121.223 0.055 0.000 2.317 154 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 154 L C -0.286 176.619 176.870 0.057 0.000 1.024 154 L CA -0.266 54.615 54.840 0.068 0.000 0.810 154 L CB 1.294 43.403 42.059 0.082 0.000 1.240 154 L HN 0.399 nan 8.230 nan 0.000 0.427 155 K N 0.991 121.427 120.400 0.059 0.000 2.385 155 K HA 0.754 5.073 4.320 -0.000 0.000 0.248 155 K C -0.924 175.703 176.600 0.045 0.000 0.955 155 K CA -0.733 55.583 56.287 0.048 0.000 0.816 155 K CB 2.203 34.730 32.500 0.044 0.000 1.250 155 K HN 0.704 nan 8.250 nan 0.000 0.434 156 T N -2.216 112.363 114.554 0.041 0.000 2.932 156 T HA 0.331 4.681 4.350 -0.000 0.000 0.289 156 T C 0.087 174.804 174.700 0.027 0.000 1.039 156 T CA -0.797 61.325 62.100 0.037 0.000 1.024 156 T CB 1.617 70.514 68.868 0.048 0.000 1.090 156 T HN 0.349 nan 8.240 nan 0.000 0.496 157 D N 0.459 120.872 120.400 0.022 0.000 2.269 157 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 157 D C 1.082 177.392 176.300 0.017 0.000 0.962 157 D CA 1.024 55.034 54.000 0.017 0.000 0.884 157 D CB 0.415 41.223 40.800 0.012 0.000 1.023 157 D HN 0.668 nan 8.370 nan 0.000 0.484 158 T N -0.203 114.363 114.554 0.019 0.000 2.927 158 T HA 0.257 4.607 4.350 -0.000 0.000 0.286 158 T C -0.252 174.460 174.700 0.021 0.000 1.040 158 T CA -0.582 61.528 62.100 0.018 0.000 1.010 158 T CB 1.915 70.792 68.868 0.015 0.000 1.177 158 T HN -0.101 nan 8.240 nan 0.000 0.546 159 D N -0.113 120.296 120.400 0.015 0.000 2.407 159 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 159 D C 0.119 176.420 176.300 0.003 0.000 1.083 159 D CA 0.066 54.073 54.000 0.012 0.000 0.844 159 D CB 0.120 40.925 40.800 0.008 0.000 0.967 159 D HN 0.329 nan 8.370 nan 0.000 0.506 160 Q N 1.154 120.955 119.800 0.003 0.000 2.279 160 Q HA 0.297 4.637 4.340 -0.000 0.000 0.256 160 Q C -0.036 175.964 176.000 -0.000 0.000 0.937 160 Q CA -0.577 55.223 55.803 -0.005 0.000 0.933 160 Q CB 2.424 31.160 28.738 -0.004 0.000 1.189 160 Q HN 0.058 nan 8.270 nan 0.000 0.417 161 V N 2.159 122.064 119.914 -0.015 0.000 2.843 161 V HA -0.099 4.021 4.120 -0.000 0.000 0.305 161 V C 0.459 176.548 176.094 -0.009 0.000 1.065 161 V CA -0.105 62.190 62.300 -0.008 0.000 1.116 161 V CB 0.692 32.485 31.823 -0.050 0.000 0.968 161 V HN 0.703 nan 8.190 nan 0.000 0.487 162 D N 3.138 123.538 120.400 0.001 0.000 2.358 162 D HA 0.169 4.809 4.640 -0.000 0.000 0.258 162 D C 0.434 176.737 176.300 0.005 0.000 1.223 162 D CA 0.254 54.255 54.000 0.002 0.000 0.886 162 D CB 0.443 41.243 40.800 -0.000 0.000 1.120 162 D HN 0.451 nan 8.370 nan 0.000 0.482 163 L N 3.128 124.361 121.223 0.016 0.000 2.910 163 L HA 0.112 4.451 4.340 -0.000 0.000 0.252 163 L C 1.728 178.658 176.870 0.100 0.000 1.195 163 L CA -0.125 54.740 54.840 0.042 0.000 1.003 163 L CB 0.034 42.070 42.059 -0.039 0.000 1.328 163 L HN 0.427 nan 8.230 nan 0.000 0.540 164 S N -1.648 114.099 115.700 0.078 0.000 2.501 164 S HA -0.030 4.440 4.470 -0.000 0.000 0.220 164 S C 1.321 175.981 174.600 0.100 0.000 0.997 164 S CA 0.495 58.743 58.200 0.079 0.000 0.919 164 S CB 0.052 63.288 63.200 0.060 0.000 0.778 164 S HN 0.348 nan 8.310 nan 0.000 0.523 165 S N 0.078 115.844 115.700 0.111 0.000 2.651 165 S HA 0.332 4.801 4.470 -0.000 0.000 0.246 165 S C -0.399 174.280 174.600 0.132 0.000 1.039 165 S CA -0.743 57.527 58.200 0.116 0.000 1.013 165 S CB -0.673 62.601 63.200 0.124 0.000 0.861 165 S HN 0.512 nan 8.310 nan 0.000 0.485 166 Y N 2.971 123.302 120.300 0.052 0.000 2.425 166 Y HA 0.299 4.848 4.550 -0.000 0.000 0.331 166 Y C 0.136 176.109 175.900 0.122 0.000 1.157 166 Y CA -1.131 57.012 58.100 0.073 0.000 1.372 166 Y CB 0.223 38.710 38.460 0.044 0.000 1.253 166 Y HN 0.423 nan 8.280 nan 0.000 0.536 167 Y N 6.455 126.457 120.300 -0.496 0.000 2.496 167 Y HA 0.325 4.875 4.550 -0.000 0.000 0.334 167 Y C 0.952 176.777 175.900 -0.125 0.000 1.080 167 Y CA -0.491 57.450 58.100 -0.265 0.000 1.355 167 Y CB 0.695 38.978 38.460 -0.294 0.000 1.193 167 Y HN 0.817 nan 8.280 nan 0.000 0.523 168 A N 3.641 126.272 122.820 -0.315 0.000 1.892 168 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 168 A C 1.865 179.157 177.584 -0.487 0.000 1.188 168 A CA 2.164 54.031 52.037 -0.283 0.000 0.631 168 A CB -0.817 18.093 19.000 -0.150 0.000 0.822 168 A HN 0.694 nan 8.150 nan 0.000 0.447 169 S N -0.045 115.032 115.700 -1.037 0.000 2.618 169 S HA 0.241 4.710 4.470 -0.000 0.000 0.242 169 S C 0.561 174.744 174.600 -0.695 0.000 0.972 169 S CA 0.254 58.015 58.200 -0.732 0.000 1.004 169 S CB -0.335 62.614 63.200 -0.417 0.000 0.778 169 S HN 0.605 nan 8.310 nan 0.000 0.459 170 S N 1.672 116.993 115.700 -0.631 0.000 2.568 170 S HA 0.130 4.600 4.470 -0.000 0.000 0.282 170 S C 1.511 176.096 174.600 -0.025 0.000 1.338 170 S CA -0.359 57.804 58.200 -0.061 0.000 1.045 170 S CB 0.518 63.744 63.200 0.045 0.000 0.873 170 S HN 0.190 nan 8.310 nan 0.000 0.516 171 K N 2.200 122.587 120.400 -0.021 0.000 2.160 171 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 171 K C -0.380 175.953 176.600 -0.446 0.000 1.047 171 K CA 1.422 57.537 56.287 -0.288 0.000 0.930 171 K CB -0.273 31.966 32.500 -0.435 0.000 0.720 171 K HN 0.733 nan 8.250 nan 0.000 0.450 172 Y N 0.522 120.924 120.300 0.170 0.000 2.350 172 Y HA 0.278 4.828 4.550 -0.000 0.000 0.338 172 Y C 0.149 176.202 175.900 0.255 0.000 0.961 172 Y CA -1.014 57.223 58.100 0.229 0.000 1.100 172 Y CB 1.455 40.086 38.460 0.284 0.000 1.179 172 Y HN -0.100 nan 8.280 nan 0.000 0.454 173 E N 3.443 123.831 120.200 0.314 0.000 2.331 173 E HA 0.293 4.643 4.350 -0.000 0.000 0.272 173 E C -0.841 175.842 176.600 0.139 0.000 1.036 173 E CA -0.560 55.952 56.400 0.188 0.000 0.864 173 E CB 0.710 30.479 29.700 0.115 0.000 1.035 173 E HN 0.475 nan 8.360 nan 0.000 0.408 174 I N 6.276 126.809 120.570 -0.062 0.000 2.325 174 I HA 0.028 4.198 4.170 -0.000 0.000 0.291 174 I C 0.943 177.034 176.117 -0.043 0.000 1.019 174 I CA 0.179 61.406 61.300 -0.121 0.000 1.302 174 I CB 0.979 38.722 38.000 -0.430 0.000 1.401 174 I HN 0.762 nan 8.210 nan 0.000 0.485 175 L N 4.610 125.839 121.223 0.010 0.000 2.357 175 L HA 0.091 4.430 4.340 -0.000 0.000 0.211 175 L C 0.307 177.168 176.870 -0.015 0.000 1.075 175 L CA 0.522 55.361 54.840 -0.002 0.000 0.830 175 L CB 0.064 42.125 42.059 0.004 0.000 0.996 175 L HN 0.792 nan 8.230 nan 0.000 0.467 176 S N -0.822 114.870 115.700 -0.014 0.000 2.586 176 S HA 0.676 5.146 4.470 -0.000 0.000 0.296 176 S C -0.867 173.715 174.600 -0.030 0.000 1.120 176 S CA -0.729 57.455 58.200 -0.026 0.000 0.927 176 S CB 1.303 64.492 63.200 -0.017 0.000 1.114 176 S HN 0.061 nan 8.310 nan 0.000 0.453 177 A N 2.471 125.259 122.820 -0.052 0.000 2.287 177 A HA 0.872 5.192 4.320 -0.000 0.000 0.317 177 A C -0.071 177.478 177.584 -0.059 0.000 1.220 177 A CA -0.589 51.407 52.037 -0.068 0.000 0.835 177 A CB 0.957 19.902 19.000 -0.092 0.000 1.180 177 A HN 0.850 nan 8.150 nan 0.000 0.500 178 T N 2.239 116.752 114.554 -0.069 0.000 2.900 178 T HA 0.573 4.923 4.350 -0.000 0.000 0.295 178 T C -0.783 173.869 174.700 -0.080 0.000 1.044 178 T CA -0.545 61.523 62.100 -0.054 0.000 0.995 178 T CB 1.565 70.411 68.868 -0.036 0.000 1.072 178 T HN 0.698 nan 8.240 nan 0.000 0.473 179 Q N 0.608 120.380 119.800 -0.045 0.000 2.771 179 Q HA 0.452 4.792 4.340 -0.000 0.000 0.247 179 Q C -1.058 174.945 176.000 0.004 0.000 0.986 179 Q CA -0.927 54.853 55.803 -0.037 0.000 0.713 179 Q CB 0.290 29.040 28.738 0.019 0.000 1.241 179 Q HN 0.576 nan 8.270 nan 0.000 0.488 180 T N 0.390 114.943 114.554 -0.002 0.000 2.845 180 T HA 0.370 4.720 4.350 -0.000 0.000 0.288 180 T C -0.151 174.567 174.700 0.031 0.000 0.980 180 T CA -0.807 61.302 62.100 0.014 0.000 1.071 180 T CB 1.781 70.654 68.868 0.008 0.000 0.941 180 T HN 0.500 nan 8.240 nan 0.000 0.487 181 R N 2.057 122.579 120.500 0.037 0.000 2.308 181 R HA 0.288 4.628 4.340 -0.000 0.000 0.305 181 R C -0.533 175.790 176.300 0.039 0.000 1.053 181 R CA -0.364 55.764 56.100 0.046 0.000 0.957 181 R CB 0.517 30.843 30.300 0.043 0.000 1.022 181 R HN 0.736 nan 8.270 nan 0.000 0.461 182 Q N 2.382 122.211 119.800 0.048 0.000 2.397 182 Q HA 0.387 4.727 4.340 -0.000 0.000 0.275 182 Q C -1.396 174.628 176.000 0.040 0.000 1.090 182 Q CA -1.015 54.812 55.803 0.041 0.000 0.809 182 Q CB 2.909 31.677 28.738 0.050 0.000 1.362 182 Q HN 0.463 nan 8.270 nan 0.000 0.431 183 V N 1.472 121.395 119.914 0.014 0.000 2.435 183 V HA 0.633 4.753 4.120 -0.000 0.000 0.290 183 V C -0.911 175.160 176.094 -0.039 0.000 1.030 183 V CA 0.084 62.371 62.300 -0.021 0.000 0.881 183 V CB 1.311 33.101 31.823 -0.056 0.000 0.983 183 V HN 0.922 nan 8.190 nan 0.000 0.445 184 Q N 4.278 124.019 119.800 -0.097 0.000 2.831 184 Q HA 0.593 4.933 4.340 -0.000 0.000 0.322 184 Q C -1.720 174.003 176.000 -0.462 0.000 0.923 184 Q CA -1.064 54.626 55.803 -0.188 0.000 0.767 184 Q CB 2.097 30.738 28.738 -0.160 0.000 1.469 184 Q HN 0.830 nan 8.270 nan 0.000 0.496 185 H N -0.915 117.869 119.070 -0.476 0.000 2.572 185 H HA 0.593 5.148 4.556 -0.000 0.000 0.359 185 H C -1.562 173.345 175.328 -0.701 0.000 1.134 185 H CA -0.257 55.540 56.048 -0.418 0.000 1.187 185 H CB 1.396 31.050 29.762 -0.179 0.000 1.597 185 H HN 0.422 nan 8.280 nan 0.000 0.524 186 Y N -0.035 120.304 120.300 0.064 0.000 2.524 186 Y HA 0.198 4.748 4.550 -0.000 0.000 0.344 186 Y C 1.473 177.353 175.900 -0.034 0.000 1.012 186 Y CA -0.867 57.189 58.100 -0.072 0.000 1.068 186 Y CB 2.017 40.304 38.460 -0.289 0.000 1.249 186 Y HN 0.631 nan 8.280 nan 0.000 0.468 187 S N 0.309 116.082 115.700 0.123 0.000 2.387 187 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 187 S C 1.971 176.593 174.600 0.037 0.000 1.035 187 S CA 1.979 60.212 58.200 0.054 0.000 1.014 187 S CB -0.495 62.721 63.200 0.026 0.000 0.836 187 S HN 0.927 nan 8.310 nan 0.000 0.466 188 C N 0.163 119.469 119.300 0.010 0.000 2.432 188 C HA 0.212 4.672 4.460 -0.000 0.000 0.280 188 C C 1.019 176.032 174.990 0.038 0.000 1.353 188 C CA -1.355 57.657 59.018 -0.010 0.000 1.766 188 C CB -1.780 25.908 27.740 -0.087 0.000 1.924 188 C HN 0.520 nan 8.230 nan 0.000 0.509 189 C N 0.920 120.277 119.300 0.095 0.000 2.535 189 C HA 0.485 4.945 4.460 -0.000 0.000 0.319 189 C C -1.026 174.093 174.990 0.215 0.000 1.171 189 C CA -0.746 58.375 59.018 0.171 0.000 1.394 189 C CB 1.418 29.332 27.740 0.290 0.000 1.990 189 C HN 0.310 nan 8.230 nan 0.000 0.466 190 P HA -0.065 nan 4.420 nan 0.000 0.223 190 P C 0.249 177.714 177.300 0.275 0.000 1.151 190 P CA 1.420 64.638 63.100 0.197 0.000 0.787 190 P CB 0.297 32.082 31.700 0.143 0.000 0.788 191 E N 1.652 121.989 120.200 0.229 0.000 2.283 191 E HA 0.325 4.674 4.350 -0.000 0.000 0.271 191 E C -2.556 173.916 176.600 -0.215 0.000 1.031 191 E CA -3.156 53.306 56.400 0.102 0.000 0.868 191 E CB -0.009 29.786 29.700 0.158 0.000 1.094 191 E HN 0.104 nan 8.360 nan 0.000 0.401 192 P HA 0.101 nan 4.420 nan 0.000 0.271 192 P C -1.193 175.783 177.300 -0.541 0.000 1.220 192 P CA 0.124 62.784 63.100 -0.732 0.000 0.768 192 P CB 0.049 31.411 31.700 -0.564 0.000 0.848 193 Y N 2.707 122.825 120.300 -0.303 0.000 2.360 193 Y HA 0.449 4.999 4.550 -0.000 0.000 0.337 193 Y C 0.832 176.719 175.900 -0.022 0.000 1.039 193 Y CA -0.829 57.236 58.100 -0.059 0.000 1.109 193 Y CB 1.536 40.081 38.460 0.141 0.000 1.201 193 Y HN 0.285 nan 8.280 nan 0.000 0.458 194 I N 2.456 123.111 120.570 0.142 0.000 2.441 194 I HA 0.655 4.825 4.170 -0.000 0.000 0.295 194 I C -1.113 175.109 176.117 0.175 0.000 0.994 194 I CA -0.267 61.100 61.300 0.112 0.000 1.144 194 I CB 1.519 39.536 38.000 0.028 0.000 1.314 194 I HN 0.699 nan 8.210 nan 0.000 0.445 195 D N 4.980 125.471 120.400 0.152 0.000 2.581 195 D HA 0.596 5.236 4.640 -0.000 0.000 0.232 195 D C -1.577 174.785 176.300 0.103 0.000 1.143 195 D CA -0.764 53.309 54.000 0.122 0.000 0.881 195 D CB 2.082 42.963 40.800 0.135 0.000 1.500 195 D HN 0.354 nan 8.370 nan 0.000 0.458 196 V N 1.557 121.545 119.914 0.122 0.000 2.334 196 V HA 0.373 4.493 4.120 -0.000 0.000 0.281 196 V C -0.324 175.833 176.094 0.104 0.000 1.016 196 V CA -0.892 61.490 62.300 0.136 0.000 0.832 196 V CB 0.762 32.719 31.823 0.225 0.000 0.999 196 V HN 0.621 nan 8.190 nan 0.000 0.439 197 N N 4.377 123.101 118.700 0.040 0.000 2.415 197 N HA 0.247 4.987 4.740 -0.000 0.000 0.246 197 N C -0.721 174.743 175.510 -0.077 0.000 1.078 197 N CA -0.408 52.637 53.050 -0.008 0.000 0.942 197 N CB 0.897 39.389 38.487 0.008 0.000 1.140 197 N HN 0.586 nan 8.380 nan 0.000 0.501 198 L N 5.350 126.480 121.223 -0.156 0.000 2.278 198 L HA 0.402 4.742 4.340 -0.000 0.000 0.287 198 L C -1.114 175.647 176.870 -0.181 0.000 1.072 198 L CA -0.274 54.396 54.840 -0.284 0.000 0.819 198 L CB 0.655 42.383 42.059 -0.552 0.000 1.176 198 L HN 0.260 nan 8.230 nan 0.000 0.435 199 V N 6.763 126.605 119.914 -0.120 0.000 2.293 199 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 199 V C -0.196 175.880 176.094 -0.030 0.000 1.021 199 V CA -0.582 61.688 62.300 -0.049 0.000 0.815 199 V CB 1.377 33.187 31.823 -0.023 0.000 1.025 199 V HN 0.607 nan 8.190 nan 0.000 0.448 200 V N 6.028 125.953 119.914 0.018 0.000 2.394 200 V HA 0.567 4.687 4.120 -0.000 0.000 0.282 200 V C -0.136 176.073 176.094 0.192 0.000 1.031 200 V CA -0.424 61.922 62.300 0.078 0.000 0.881 200 V CB 1.483 33.345 31.823 0.064 0.000 0.982 200 V HN 0.845 nan 8.190 nan 0.000 0.451 201 K N 6.929 127.406 120.400 0.128 0.000 2.235 201 K HA 0.633 4.953 4.320 -0.000 0.000 0.266 201 K C -1.353 175.337 176.600 0.150 0.000 0.980 201 K CA -0.572 55.766 56.287 0.085 0.000 0.849 201 K CB 1.291 33.794 32.500 0.004 0.000 1.098 201 K HN 0.754 nan 8.250 nan 0.000 0.445 202 F N 1.780 121.725 119.950 -0.008 0.000 2.654 202 F HA 0.579 5.106 4.527 -0.000 0.000 0.308 202 F C -1.130 174.702 175.800 0.053 0.000 1.108 202 F CA -1.147 56.861 58.000 0.013 0.000 0.957 202 F CB 1.095 40.104 39.000 0.015 0.000 1.309 202 F HN 0.504 nan 8.300 nan 0.000 0.446 203 R N 0.987 121.598 120.500 0.186 0.000 2.869 203 R HA 0.622 4.962 4.340 -0.000 0.000 0.263 203 R C -1.589 174.953 176.300 0.403 0.000 1.066 203 R CA -0.948 55.249 56.100 0.162 0.000 0.960 203 R CB 2.074 32.407 30.300 0.054 0.000 1.221 203 R HN 0.851 nan 8.270 nan 0.000 0.474 204 E N 1.409 121.821 120.200 0.353 0.000 2.343 204 E HA 0.304 4.654 4.350 -0.000 0.000 0.269 204 E C -0.528 176.103 176.600 0.052 0.000 1.047 204 E CA -0.886 55.615 56.400 0.168 0.000 0.874 204 E CB 1.430 31.144 29.700 0.023 0.000 1.033 204 E HN 0.395 nan 8.360 nan 0.000 0.409 205 R N 0.000 120.488 120.500 -0.020 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 205 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535