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 2br8_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 -0.029 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 2 A N 1.500 124.307 122.820 -0.020 0.000 2.631 2 A HA -0.323 3.997 4.320 0.000 0.000 0.219 2 A C 1.154 178.721 177.584 -0.027 0.000 1.306 2 A CA 2.695 54.721 52.037 -0.020 0.000 1.012 2 A CB -1.429 17.564 19.000 -0.011 0.000 0.726 2 A HN 0.691 nan 8.150 nan 0.000 0.541 3 N N -0.797 117.891 118.700 -0.019 0.000 2.409 3 N HA -0.040 4.700 4.740 0.000 0.000 0.179 3 N C 1.627 177.104 175.510 -0.054 0.000 1.032 3 N CA 1.051 54.098 53.050 -0.004 0.000 0.898 3 N CB -0.195 38.316 38.487 0.040 0.000 0.971 3 N HN 0.409 nan 8.380 nan 0.000 0.441 4 L N 1.714 122.874 121.223 -0.105 0.000 2.012 4 L HA -0.084 4.256 4.340 0.000 0.000 0.210 4 L C 2.235 178.938 176.870 -0.278 0.000 1.073 4 L CA 1.493 56.201 54.840 -0.220 0.000 0.748 4 L CB -0.504 41.460 42.059 -0.159 0.000 0.891 4 L HN 0.079 nan 8.230 nan 0.000 0.431 5 M N -1.222 118.277 119.600 -0.169 0.000 2.108 5 M HA -0.253 4.227 4.480 0.000 0.000 0.261 5 M C 2.488 178.691 176.300 -0.162 0.000 1.066 5 M CA 1.837 57.047 55.300 -0.150 0.000 1.107 5 M CB -0.433 32.117 32.600 -0.083 0.000 1.356 5 M HN 0.246 nan 8.290 nan 0.000 0.406 6 R N 0.476 120.905 120.500 -0.117 0.000 2.081 6 R HA -0.179 4.162 4.340 0.000 0.000 0.235 6 R C 2.132 178.352 176.300 -0.133 0.000 1.131 6 R CA 1.323 57.383 56.100 -0.067 0.000 0.960 6 R CB -0.273 30.038 30.300 0.017 0.000 0.856 6 R HN 0.246 nan 8.270 nan 0.000 0.436 7 L N 1.441 122.472 121.223 -0.319 0.000 1.994 7 L HA -0.161 4.179 4.340 0.000 0.000 0.208 7 L C 1.863 178.235 176.870 -0.830 0.000 1.071 7 L CA 1.888 56.260 54.840 -0.780 0.000 0.745 7 L CB -0.342 40.994 42.059 -1.205 0.000 0.892 7 L HN 0.037 nan 8.230 nan 0.000 0.431 8 K N -1.133 118.762 120.400 -0.841 0.000 2.063 8 K HA -0.174 4.146 4.320 0.000 0.000 0.208 8 K C 2.322 178.610 176.600 -0.520 0.000 1.048 8 K CA 1.599 57.380 56.287 -0.844 0.000 0.928 8 K CB -0.338 31.871 32.500 -0.485 0.000 0.713 8 K HN 0.320 nan 8.250 nan 0.000 0.442 9 S N 0.884 116.414 115.700 -0.284 0.000 2.383 9 S HA -0.127 4.343 4.470 0.000 0.000 0.227 9 S C 1.305 175.837 174.600 -0.114 0.000 1.026 9 S CA 1.378 59.506 58.200 -0.120 0.000 0.981 9 S CB -0.122 63.033 63.200 -0.075 0.000 0.818 9 S HN 0.231 nan 8.310 nan 0.000 0.472 10 D N 1.205 121.506 120.400 -0.165 0.000 2.117 10 D HA -0.000 4.640 4.640 0.000 0.000 0.198 10 D C 1.939 178.163 176.300 -0.127 0.000 0.982 10 D CA 0.765 54.708 54.000 -0.095 0.000 0.828 10 D CB -0.351 40.435 40.800 -0.025 0.000 0.967 10 D HN 0.334 nan 8.370 nan 0.000 0.464 11 L N -0.612 120.425 121.223 -0.310 0.000 2.044 11 L HA -0.078 4.262 4.340 0.000 0.000 0.205 11 L C 2.339 179.151 176.870 -0.096 0.000 1.075 11 L CA 1.002 55.668 54.840 -0.290 0.000 0.747 11 L CB -0.311 41.418 42.059 -0.550 0.000 0.903 11 L HN 0.027 nan 8.230 nan 0.000 0.435 12 F N -0.492 119.463 119.950 0.008 0.000 2.188 12 F HA -0.034 4.493 4.527 0.000 0.000 0.289 12 F C 2.111 177.929 175.800 0.030 0.000 1.082 12 F CA 0.219 58.240 58.000 0.035 0.000 1.282 12 F CB -0.197 38.819 39.000 0.026 0.000 1.060 12 F HN 0.081 nan 8.300 nan 0.000 0.493 13 N N 0.497 119.308 118.700 0.186 0.000 2.461 13 N HA 0.004 4.744 4.740 0.000 0.000 0.188 13 N C 0.143 175.700 175.510 0.078 0.000 1.134 13 N CA 0.315 53.434 53.050 0.116 0.000 0.878 13 N CB -0.030 38.507 38.487 0.082 0.000 0.972 13 N HN 0.102 nan 8.380 nan 0.000 0.456 14 R N 0.636 121.179 120.500 0.071 0.000 2.437 14 R HA 0.325 4.666 4.340 0.000 0.000 0.310 14 R C -0.751 175.596 176.300 0.078 0.000 0.955 14 R CA -0.223 55.913 56.100 0.060 0.000 0.851 14 R CB 0.757 31.082 30.300 0.042 0.000 1.161 14 R HN 0.009 nan 8.270 nan 0.000 0.446 15 S N 3.669 119.413 115.700 0.074 0.000 3.155 15 S HA -0.095 4.375 4.470 0.000 0.000 0.857 15 S C -2.492 172.169 174.600 0.102 0.000 1.046 15 S CA -0.541 57.708 58.200 0.082 0.000 1.228 15 S CB -0.312 62.940 63.200 0.086 0.000 0.867 15 S HN 0.602 nan 8.310 nan 0.000 0.250 16 P HA 0.237 nan 4.420 nan 0.000 0.272 16 P C 0.481 177.862 177.300 0.135 0.000 1.254 16 P CA -0.516 62.643 63.100 0.098 0.000 0.795 16 P CB 0.355 32.098 31.700 0.072 0.000 1.022 17 M N 0.482 120.167 119.600 0.142 0.000 2.240 17 M HA 0.107 4.587 4.480 0.000 0.000 0.333 17 M C -0.228 176.194 176.300 0.203 0.000 1.110 17 M CA -0.478 54.940 55.300 0.197 0.000 1.173 17 M CB 0.107 32.818 32.600 0.186 0.000 1.458 17 M HN 0.256 nan 8.290 nan 0.000 0.458 18 Y N 6.145 126.507 120.300 0.102 0.000 2.802 18 Y HA 0.044 4.594 4.550 0.000 0.000 0.333 18 Y C -1.696 174.160 175.900 -0.072 0.000 1.244 18 Y CA -0.994 57.090 58.100 -0.027 0.000 1.558 18 Y CB 0.213 38.619 38.460 -0.090 0.000 1.233 18 Y HN 0.441 nan 8.280 nan 0.000 0.547 19 P HA 0.187 nan 4.420 nan 0.000 0.253 19 P C 0.202 177.165 177.300 -0.562 0.000 1.260 19 P CA 1.135 64.016 63.100 -0.364 0.000 0.800 19 P CB -0.064 31.487 31.700 -0.249 0.000 1.162 20 G N 1.142 109.086 108.800 -1.426 0.000 2.707 20 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 20 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 20 G C -3.165 171.077 174.900 -1.098 0.000 1.315 20 G CA -0.809 43.522 45.100 -1.282 0.000 0.832 20 G HN 0.060 nan 8.290 nan 0.000 0.573 21 P HA 0.486 nan 4.420 nan 0.000 0.274 21 P C 0.343 177.475 177.300 -0.280 0.000 1.237 21 P CA 0.505 63.337 63.100 -0.447 0.000 0.793 21 P CB 1.332 32.765 31.700 -0.445 0.000 0.977 22 T N -2.623 111.850 114.554 -0.135 0.000 2.693 22 T HA 0.323 4.673 4.350 0.000 0.000 0.278 22 T C 1.036 175.733 174.700 -0.005 0.000 0.994 22 T CA -0.772 61.310 62.100 -0.030 0.000 1.033 22 T CB 1.341 70.191 68.868 -0.030 0.000 1.342 22 T HN 0.331 nan 8.240 nan 0.000 0.538 23 K N 0.016 120.426 120.400 0.017 0.000 2.155 23 K HA -0.079 4.241 4.320 0.000 0.000 0.203 23 K C 0.806 177.375 176.600 -0.052 0.000 1.052 23 K CA 1.456 57.740 56.287 -0.004 0.000 0.948 23 K CB -0.202 32.295 32.500 -0.004 0.000 0.728 23 K HN 0.551 nan 8.250 nan 0.000 0.448 24 D N 0.167 120.543 120.400 -0.040 0.000 2.354 24 D HA -0.058 4.582 4.640 0.000 0.000 0.209 24 D C -0.126 176.154 176.300 -0.033 0.000 1.015 24 D CA 0.583 54.557 54.000 -0.043 0.000 0.867 24 D CB 0.319 41.099 40.800 -0.034 0.000 0.933 24 D HN 0.163 nan 8.370 nan 0.000 0.520 25 D N 0.945 121.326 120.400 -0.032 0.000 2.607 25 D HA 0.207 4.847 4.640 0.000 0.000 0.318 25 D C -2.698 173.585 176.300 -0.029 0.000 1.212 25 D CA -2.134 51.852 54.000 -0.022 0.000 0.861 25 D CB 1.041 41.831 40.800 -0.016 0.000 1.064 25 D HN -0.134 nan 8.370 nan 0.000 0.500 26 P HA 0.302 nan 4.420 nan 0.000 0.274 26 P C -1.020 176.273 177.300 -0.011 0.000 1.231 26 P CA -0.654 62.437 63.100 -0.015 0.000 0.790 26 P CB 1.031 32.732 31.700 0.002 0.000 0.951 27 L N 1.554 122.771 121.223 -0.010 0.000 2.436 27 L HA 0.472 4.812 4.340 0.000 0.000 0.268 27 L C -0.739 176.164 176.870 0.055 0.000 0.974 27 L CA -0.044 54.803 54.840 0.013 0.000 0.826 27 L CB 2.039 44.083 42.059 -0.026 0.000 1.291 27 L HN 0.215 nan 8.230 nan 0.000 0.406 28 T N 3.909 118.512 114.554 0.082 0.000 2.744 28 T HA 0.535 4.885 4.350 0.000 0.000 0.291 28 T C -0.550 174.244 174.700 0.156 0.000 0.957 28 T CA -0.286 61.872 62.100 0.097 0.000 1.002 28 T CB 0.996 69.907 68.868 0.072 0.000 0.919 28 T HN 0.300 nan 8.240 nan 0.000 0.468 29 V N 4.385 124.390 119.914 0.152 0.000 2.398 29 V HA 0.374 4.494 4.120 0.000 0.000 0.286 29 V C 0.448 176.620 176.094 0.131 0.000 1.026 29 V CA -0.738 61.679 62.300 0.196 0.000 0.868 29 V CB 1.694 33.615 31.823 0.163 0.000 0.982 29 V HN 0.906 nan 8.190 nan 0.000 0.443 30 T N 6.644 121.275 114.554 0.128 0.000 2.744 30 T HA 0.558 4.909 4.350 0.000 0.000 0.291 30 T C -0.468 174.233 174.700 0.002 0.000 0.957 30 T CA -0.196 61.936 62.100 0.052 0.000 1.002 30 T CB 1.045 69.934 68.868 0.034 0.000 0.919 30 T HN 0.302 nan 8.240 nan 0.000 0.468 31 L N 3.062 124.251 121.223 -0.057 0.000 2.331 31 L HA 0.872 5.212 4.340 0.000 0.000 0.275 31 L C 0.202 176.916 176.870 -0.260 0.000 1.022 31 L CA 0.088 54.809 54.840 -0.199 0.000 0.812 31 L CB 1.571 43.511 42.059 -0.198 0.000 1.257 31 L HN 0.812 nan 8.230 nan 0.000 0.435 32 G N 2.534 111.051 108.800 -0.471 0.000 2.768 32 G HA2 0.526 4.486 3.960 0.000 0.000 0.297 32 G HA3 0.526 4.486 3.960 0.000 0.000 0.297 32 G C -1.973 172.586 174.900 -0.569 0.000 1.430 32 G CA -0.396 44.480 45.100 -0.373 0.000 1.030 32 G HN 0.234 nan 8.290 nan 0.000 0.553 33 F N 0.696 120.562 119.950 -0.140 0.000 2.495 33 F HA 0.598 5.125 4.527 0.000 0.000 0.327 33 F C 0.525 176.287 175.800 -0.065 0.000 1.103 33 F CA -0.653 57.250 58.000 -0.161 0.000 0.949 33 F CB 3.005 41.806 39.000 -0.331 0.000 1.142 33 F HN 0.249 nan 8.300 nan 0.000 0.457 34 T N 4.778 119.436 114.554 0.174 0.000 2.874 34 T HA 0.300 4.650 4.350 0.000 0.000 0.321 34 T C -0.648 174.082 174.700 0.051 0.000 1.075 34 T CA -0.408 61.746 62.100 0.089 0.000 0.966 34 T CB 0.395 69.314 68.868 0.084 0.000 1.001 34 T HN 0.304 nan 8.240 nan 0.000 0.476 35 L N 3.716 124.990 121.223 0.084 0.000 2.418 35 L HA 0.275 4.615 4.340 0.000 0.000 0.274 35 L C 1.210 178.154 176.870 0.123 0.000 1.135 35 L CA 0.653 55.573 54.840 0.133 0.000 0.870 35 L CB 0.666 42.810 42.059 0.141 0.000 1.154 35 L HN 0.637 nan 8.230 nan 0.000 0.462 36 Q N 1.740 121.539 119.800 -0.001 0.000 2.387 36 Q HA 0.138 4.478 4.340 0.000 0.000 0.212 36 Q C -0.513 175.324 176.000 -0.272 0.000 0.925 36 Q CA 0.426 56.133 55.803 -0.160 0.000 0.901 36 Q CB 0.773 29.328 28.738 -0.305 0.000 1.020 36 Q HN 0.770 nan 8.270 nan 0.000 0.545 37 D N -1.129 119.182 120.400 -0.147 0.000 2.745 37 D HA 0.275 4.915 4.640 0.000 0.000 0.221 37 D C -1.536 174.797 176.300 0.055 0.000 1.237 37 D CA -0.401 53.468 54.000 -0.219 0.000 0.781 37 D CB 1.468 42.155 40.800 -0.189 0.000 1.575 37 D HN 0.006 nan 8.370 nan 0.000 0.482 38 I N 3.420 124.083 120.570 0.154 0.000 2.301 38 I HA 0.176 4.346 4.170 0.000 0.000 0.292 38 I C 1.301 177.508 176.117 0.151 0.000 1.046 38 I CA -0.514 60.831 61.300 0.074 0.000 1.282 38 I CB 1.471 39.399 38.000 -0.120 0.000 1.409 38 I HN 0.248 nan 8.210 nan 0.000 0.484 39 V N 5.356 125.321 119.914 0.085 0.000 2.374 39 V HA 0.028 4.148 4.120 0.000 0.000 0.241 39 V C 0.823 177.015 176.094 0.162 0.000 1.034 39 V CA 1.125 63.488 62.300 0.105 0.000 1.037 39 V CB -0.163 31.683 31.823 0.039 0.000 0.682 39 V HN 0.676 nan 8.190 nan 0.000 0.463 40 K N -0.060 120.396 120.400 0.093 0.000 2.426 40 K HA 0.606 4.926 4.320 0.000 0.000 0.251 40 K C -1.988 174.613 176.600 0.003 0.000 0.941 40 K CA -0.399 55.945 56.287 0.095 0.000 0.808 40 K CB 2.681 35.211 32.500 0.051 0.000 1.265 40 K HN 0.006 nan 8.250 nan 0.000 0.432 41 V N 2.980 122.921 119.914 0.045 0.000 2.487 41 V HA 0.257 4.377 4.120 0.000 0.000 0.298 41 V C -1.104 175.004 176.094 0.024 0.000 1.028 41 V CA -0.727 61.564 62.300 -0.014 0.000 0.860 41 V CB 1.724 33.536 31.823 -0.019 0.000 0.991 41 V HN 0.774 nan 8.190 nan 0.000 0.427 42 D N 2.726 123.115 120.400 -0.018 0.000 2.408 42 D HA 0.398 5.038 4.640 0.000 0.000 0.243 42 D C 0.520 176.810 176.300 -0.017 0.000 1.075 42 D CA -0.120 53.874 54.000 -0.009 0.000 0.832 42 D CB 2.400 43.187 40.800 -0.021 0.000 1.162 42 D HN 0.386 nan 8.370 nan 0.000 0.515 43 S N 1.020 116.720 115.700 -0.001 0.000 2.492 43 S HA -0.058 4.412 4.470 0.000 0.000 0.218 43 S C 1.886 176.481 174.600 -0.008 0.000 1.016 43 S CA 0.426 58.623 58.200 -0.005 0.000 0.916 43 S CB 0.291 63.494 63.200 0.006 0.000 0.791 43 S HN 0.608 nan 8.310 nan 0.000 0.513 44 S N 1.717 117.413 115.700 -0.005 0.000 2.368 44 S HA -0.049 4.421 4.470 0.000 0.000 0.224 44 S C 1.284 175.877 174.600 -0.012 0.000 1.029 44 S CA 0.983 59.179 58.200 -0.007 0.000 0.988 44 S CB -0.899 62.300 63.200 -0.003 0.000 0.838 44 S HN 0.612 nan 8.310 nan 0.000 0.462 45 T N 0.452 114.996 114.554 -0.017 0.000 2.944 45 T HA 0.484 4.834 4.350 0.000 0.000 0.284 45 T C -0.494 174.183 174.700 -0.038 0.000 1.010 45 T CA -0.984 61.101 62.100 -0.025 0.000 1.025 45 T CB 0.730 69.583 68.868 -0.026 0.000 1.079 45 T HN -0.002 nan 8.240 nan 0.000 0.516 46 N N 2.023 120.693 118.700 -0.049 0.000 3.234 46 N HA 0.302 5.042 4.740 0.000 0.000 0.272 46 N C -0.890 174.545 175.510 -0.125 0.000 1.254 46 N CA -0.237 52.770 53.050 -0.072 0.000 1.087 46 N CB 0.263 38.715 38.487 -0.058 0.000 1.356 46 N HN 0.652 nan 8.380 nan 0.000 0.511 47 E N -0.039 120.078 120.200 -0.138 0.000 2.248 47 E HA 0.516 4.866 4.350 0.000 0.000 0.267 47 E C -0.839 175.611 176.600 -0.250 0.000 0.877 47 E CA -0.827 55.454 56.400 -0.199 0.000 0.759 47 E CB 2.615 32.248 29.700 -0.113 0.000 1.182 47 E HN -0.067 nan 8.360 nan 0.000 0.418 48 V N 2.435 122.079 119.914 -0.449 0.000 2.735 48 V HA 0.295 4.415 4.120 0.000 0.000 0.310 48 V C -1.064 174.920 176.094 -0.185 0.000 1.061 48 V CA -0.876 61.193 62.300 -0.385 0.000 0.913 48 V CB 2.209 33.722 31.823 -0.516 0.000 1.005 48 V HN 0.644 nan 8.190 nan 0.000 0.428 49 D N 3.912 124.286 120.400 -0.043 0.000 2.308 49 D HA 0.703 5.343 4.640 0.000 0.000 0.242 49 D C -0.734 175.624 176.300 0.095 0.000 1.059 49 D CA -0.047 53.989 54.000 0.059 0.000 0.830 49 D CB 1.680 42.495 40.800 0.025 0.000 1.161 49 D HN 0.302 nan 8.370 nan 0.000 0.494 50 L N 1.369 122.695 121.223 0.171 0.000 2.362 50 L HA 0.660 5.000 4.340 0.000 0.000 0.271 50 L C -0.735 176.183 176.870 0.081 0.000 1.002 50 L CA -1.240 53.702 54.840 0.170 0.000 0.818 50 L CB 2.128 44.362 42.059 0.291 0.000 1.298 50 L HN 0.004 nan 8.230 nan 0.000 0.420 51 V N 2.631 122.568 119.914 0.039 0.000 2.409 51 V HA 0.538 4.658 4.120 0.000 0.000 0.291 51 V C -1.023 175.063 176.094 -0.014 0.000 1.020 51 V CA -0.499 61.749 62.300 -0.086 0.000 0.848 51 V CB 1.288 33.056 31.823 -0.092 0.000 0.990 51 V HN 0.670 nan 8.190 nan 0.000 0.430 52 Y N 3.463 123.760 120.300 -0.005 0.000 2.655 52 Y HA 0.797 5.347 4.550 0.000 0.000 0.336 52 Y C -1.806 174.160 175.900 0.109 0.000 1.154 52 Y CA -1.939 56.146 58.100 -0.026 0.000 1.055 52 Y CB 1.143 39.634 38.460 0.052 0.000 1.295 52 Y HN 0.406 nan 8.280 nan 0.000 0.465 53 Y N 0.903 121.364 120.300 0.268 0.000 2.342 53 Y HA 0.485 5.036 4.550 0.000 0.000 0.334 53 Y C -0.097 175.922 175.900 0.199 0.000 1.067 53 Y CA -1.904 56.275 58.100 0.133 0.000 1.128 53 Y CB 1.725 40.206 38.460 0.036 0.000 1.200 53 Y HN 0.746 nan 8.280 nan 0.000 0.464 54 E N 3.094 123.425 120.200 0.218 0.000 2.145 54 E HA 0.213 4.563 4.350 0.000 0.000 0.262 54 E C -1.166 175.296 176.600 -0.230 0.000 0.883 54 E CA -0.692 55.636 56.400 -0.121 0.000 0.748 54 E CB 0.963 30.628 29.700 -0.058 0.000 1.140 54 E HN 0.742 nan 8.360 nan 0.000 0.417 55 Q N 4.129 123.770 119.800 -0.265 0.000 2.296 55 Q HA 0.174 4.514 4.340 0.000 0.000 0.257 55 Q C -1.015 174.891 176.000 -0.156 0.000 0.942 55 Q CA -0.270 55.426 55.803 -0.179 0.000 0.939 55 Q CB 1.006 29.672 28.738 -0.122 0.000 1.198 55 Q HN 0.540 nan 8.270 nan 0.000 0.429 56 Q N 3.443 123.229 119.800 -0.024 0.000 2.333 56 Q HA 0.527 4.867 4.340 0.000 0.000 0.267 56 Q C -1.074 175.042 176.000 0.193 0.000 1.012 56 Q CA -0.658 55.237 55.803 0.154 0.000 0.824 56 Q CB 2.521 31.473 28.738 0.356 0.000 1.290 56 Q HN 0.460 nan 8.270 nan 0.000 0.449 57 R N 2.015 122.640 120.500 0.208 0.000 2.561 57 R HA 0.584 4.924 4.340 0.000 0.000 0.297 57 R C -1.577 174.909 176.300 0.311 0.000 0.969 57 R CA -0.457 55.685 56.100 0.071 0.000 0.879 57 R CB 1.455 31.756 30.300 0.003 0.000 1.178 57 R HN 0.738 nan 8.270 nan 0.000 0.445 58 W N 1.504 122.824 121.300 0.033 0.000 3.003 58 W HA 0.572 5.232 4.660 0.000 0.000 0.362 58 W C -1.746 174.769 176.519 -0.008 0.000 1.213 58 W CA -1.030 56.337 57.345 0.038 0.000 1.157 58 W CB 0.999 30.532 29.460 0.123 0.000 1.493 58 W HN 0.229 nan 8.180 nan 0.000 0.589 59 K N 1.743 122.245 120.400 0.170 0.000 2.535 59 K HA 0.553 4.873 4.320 0.000 0.000 0.250 59 K C -1.916 174.696 176.600 0.020 0.000 0.948 59 K CA -0.592 55.689 56.287 -0.009 0.000 0.796 59 K CB 1.596 34.066 32.500 -0.051 0.000 1.216 59 K HN 0.723 nan 8.250 nan 0.000 0.432 60 L N 4.091 125.289 121.223 -0.041 0.000 2.341 60 L HA 0.317 4.657 4.340 0.000 0.000 0.278 60 L C 1.020 177.840 176.870 -0.083 0.000 1.005 60 L CA -0.890 53.874 54.840 -0.126 0.000 0.818 60 L CB 1.627 43.568 42.059 -0.197 0.000 1.259 60 L HN 0.726 nan 8.230 nan 0.000 0.418 61 N N 0.801 119.458 118.700 -0.072 0.000 2.188 61 N HA -0.136 4.604 4.740 0.000 0.000 0.184 61 N C 1.717 177.230 175.510 0.005 0.000 1.018 61 N CA 1.548 54.580 53.050 -0.030 0.000 0.858 61 N CB 0.180 38.658 38.487 -0.015 0.000 0.989 61 N HN 0.705 nan 8.380 nan 0.000 0.426 62 S N -0.114 115.593 115.700 0.011 0.000 2.507 62 S HA 0.007 4.477 4.470 0.000 0.000 0.235 62 S C 1.451 176.109 174.600 0.097 0.000 0.988 62 S CA 0.440 58.677 58.200 0.063 0.000 0.944 62 S CB -0.202 63.052 63.200 0.090 0.000 0.762 62 S HN 0.228 nan 8.310 nan 0.000 0.526 63 L N 0.828 122.104 121.223 0.089 0.000 2.912 63 L HA 0.441 4.781 4.340 0.000 0.000 0.240 63 L C 0.132 177.131 176.870 0.214 0.000 1.262 63 L CA -0.148 54.790 54.840 0.164 0.000 1.058 63 L CB -0.171 41.982 42.059 0.156 0.000 1.383 63 L HN 0.257 nan 8.230 nan 0.000 0.512 64 M N 0.206 119.902 119.600 0.160 0.000 2.409 64 M HA 0.411 4.891 4.480 0.000 0.000 0.329 64 M C -0.959 175.521 176.300 0.301 0.000 1.180 64 M CA -0.418 54.951 55.300 0.114 0.000 1.053 64 M CB 1.667 34.276 32.600 0.014 0.000 1.586 64 M HN 0.175 nan 8.290 nan 0.000 0.461 65 W N 0.820 122.162 121.300 0.071 0.000 3.137 65 W HA 0.549 5.209 4.660 0.000 0.000 0.324 65 W C -1.986 174.622 176.519 0.149 0.000 1.253 65 W CA -1.011 56.392 57.345 0.096 0.000 1.183 65 W CB 0.454 29.903 29.460 -0.020 0.000 1.424 65 W HN 0.486 nan 8.180 nan 0.000 0.566 66 D N 2.615 123.220 120.400 0.341 0.000 2.280 66 D HA 0.385 5.025 4.640 0.000 0.000 0.243 66 D C -1.469 175.045 176.300 0.358 0.000 1.129 66 D CA -2.172 51.940 54.000 0.187 0.000 0.848 66 D CB 2.107 42.997 40.800 0.150 0.000 1.107 66 D HN 0.055 nan 8.370 nan 0.000 0.471 67 P HA -0.191 nan 4.420 nan 0.000 0.216 67 P C 0.975 178.398 177.300 0.206 0.000 1.154 67 P CA 1.137 64.359 63.100 0.204 0.000 0.865 67 P CB 0.128 31.771 31.700 -0.094 0.000 0.789 68 N N -0.302 118.457 118.700 0.098 0.000 2.137 68 N HA -0.194 4.546 4.740 0.000 0.000 0.190 68 N C 1.423 176.953 175.510 0.033 0.000 1.017 68 N CA 1.199 54.280 53.050 0.052 0.000 0.859 68 N CB -0.370 38.127 38.487 0.018 0.000 1.002 68 N HN 0.387 nan 8.380 nan 0.000 0.428 69 E N -0.656 119.566 120.200 0.036 0.000 2.511 69 E HA -0.068 4.282 4.350 0.000 0.000 0.196 69 E C -0.191 176.148 176.600 -0.434 0.000 1.066 69 E CA 0.412 56.704 56.400 -0.180 0.000 0.871 69 E CB 0.195 29.765 29.700 -0.217 0.000 0.863 69 E HN 0.442 nan 8.360 nan 0.000 0.520 70 Y N -0.600 119.727 120.300 0.046 0.000 2.614 70 Y HA 0.283 4.833 4.550 0.000 0.000 0.296 70 Y C 0.819 176.724 175.900 0.010 0.000 0.942 70 Y CA -0.402 57.696 58.100 -0.004 0.000 1.111 70 Y CB 1.176 39.601 38.460 -0.058 0.000 1.182 70 Y HN -0.005 nan 8.280 nan 0.000 0.624 71 G N 1.418 110.272 108.800 0.090 0.000 2.305 71 G HA2 -0.411 3.549 3.960 0.000 0.000 0.287 71 G HA3 -0.411 3.549 3.960 0.000 0.000 0.287 71 G C 0.376 175.326 174.900 0.084 0.000 1.036 71 G CA 0.810 45.948 45.100 0.063 0.000 0.887 71 G HN 0.852 nan 8.290 nan 0.000 0.505 72 N N -2.178 116.586 118.700 0.106 0.000 2.776 72 N HA -0.178 4.562 4.740 0.000 0.000 0.250 72 N C 0.421 176.006 175.510 0.125 0.000 1.112 72 N CA 0.587 53.690 53.050 0.088 0.000 0.733 72 N CB -0.869 37.642 38.487 0.040 0.000 1.097 72 N HN 0.677 nan 8.380 nan 0.000 0.558 73 I N 1.193 121.895 120.570 0.221 0.000 2.452 73 I HA -0.001 4.169 4.170 0.000 0.000 0.287 73 I C 1.929 178.315 176.117 0.447 0.000 1.079 73 I CA 0.307 61.777 61.300 0.284 0.000 1.387 73 I CB 0.839 38.973 38.000 0.224 0.000 1.404 73 I HN 0.216 nan 8.210 nan 0.000 0.522 74 T N 0.563 115.305 114.554 0.314 0.000 3.051 74 T HA 0.105 4.456 4.350 0.000 0.000 0.255 74 T C 0.198 175.154 174.700 0.428 0.000 1.085 74 T CA -0.006 62.247 62.100 0.255 0.000 1.109 74 T CB 0.010 68.957 68.868 0.131 0.000 0.921 74 T HN 0.742 nan 8.240 nan 0.000 0.488 75 D N 0.410 121.128 120.400 0.530 0.000 2.710 75 D HA 0.402 5.042 4.640 0.000 0.000 0.276 75 D C -1.255 175.302 176.300 0.428 0.000 1.267 75 D CA -0.897 53.392 54.000 0.482 0.000 0.772 75 D CB 1.079 41.985 40.800 0.176 0.000 1.299 75 D HN 0.355 nan 8.370 nan 0.000 0.421 76 F N -2.171 117.875 119.950 0.161 0.000 2.668 76 F HA 0.689 5.216 4.527 0.000 0.000 0.309 76 F C -1.009 174.818 175.800 0.044 0.000 1.117 76 F CA -1.166 56.860 58.000 0.042 0.000 0.951 76 F CB 1.384 40.343 39.000 -0.069 0.000 1.323 76 F HN 0.094 nan 8.300 nan 0.000 0.451 77 R N 1.426 122.030 120.500 0.174 0.000 2.404 77 R HA 0.674 5.014 4.340 0.000 0.000 0.291 77 R C -0.755 175.684 176.300 0.232 0.000 1.025 77 R CA -0.548 55.605 56.100 0.090 0.000 0.991 77 R CB 1.502 31.851 30.300 0.080 0.000 1.053 77 R HN 0.931 nan 8.270 nan 0.000 0.479 78 T N -0.358 114.281 114.554 0.142 0.000 2.889 78 T HA 0.134 4.484 4.350 0.000 0.000 0.315 78 T C -0.702 174.033 174.700 0.058 0.000 1.291 78 T CA -0.457 61.760 62.100 0.195 0.000 1.028 78 T CB 1.549 70.680 68.868 0.438 0.000 1.235 78 T HN 0.576 nan 8.240 nan 0.000 0.491 79 S N 1.873 117.590 115.700 0.029 0.000 2.558 79 S HA 0.292 4.762 4.470 0.000 0.000 0.293 79 S C 1.536 176.074 174.600 -0.104 0.000 1.292 79 S CA 0.255 58.437 58.200 -0.029 0.000 1.063 79 S CB 0.147 63.328 63.200 -0.032 0.000 0.831 79 S HN 0.962 nan 8.310 nan 0.000 0.499 80 A N 4.089 126.812 122.820 -0.162 0.000 2.239 80 A HA 0.322 4.642 4.320 0.000 0.000 0.209 80 A C 1.973 179.414 177.584 -0.238 0.000 1.171 80 A CA 1.050 52.889 52.037 -0.329 0.000 0.768 80 A CB -0.783 17.773 19.000 -0.741 0.000 0.790 80 A HN 1.174 nan 8.150 nan 0.000 0.478 81 A N -0.719 122.006 122.820 -0.159 0.000 2.147 81 A HA 0.073 4.393 4.320 0.000 0.000 0.211 81 A C 1.390 178.875 177.584 -0.165 0.000 1.160 81 A CA 0.858 52.817 52.037 -0.130 0.000 0.781 81 A CB -0.089 18.858 19.000 -0.088 0.000 0.842 81 A HN 0.334 nan 8.150 nan 0.000 0.475 82 D N 0.182 120.433 120.400 -0.249 0.000 2.371 82 D HA 0.068 4.709 4.640 0.000 0.000 0.221 82 D C 0.630 176.664 176.300 -0.443 0.000 0.986 82 D CA 0.866 54.576 54.000 -0.483 0.000 0.899 82 D CB 0.017 40.362 40.800 -0.757 0.000 0.902 82 D HN 0.718 nan 8.370 nan 0.000 0.530 83 I N -4.778 115.693 120.570 -0.165 0.000 2.894 83 I HA 0.417 4.587 4.170 0.000 0.000 0.302 83 I C -0.881 175.323 176.117 0.145 0.000 1.188 83 I CA -1.524 59.811 61.300 0.058 0.000 1.014 83 I CB 1.743 39.829 38.000 0.143 0.000 1.242 83 I HN -0.256 nan 8.210 nan 0.000 0.430 84 W N 5.174 126.548 121.300 0.123 0.000 2.251 84 W HA 0.490 5.151 4.660 0.000 0.000 0.327 84 W C -0.182 176.361 176.519 0.039 0.000 1.361 84 W CA 0.716 58.131 57.345 0.116 0.000 1.234 84 W CB 0.819 30.443 29.460 0.273 0.000 1.212 84 W HN 0.777 nan 8.180 nan 0.000 0.557 85 T N 4.473 118.444 114.554 -0.971 0.000 2.908 85 T HA 0.629 4.979 4.350 0.000 0.000 0.290 85 T C -2.640 170.981 174.700 -1.798 0.000 1.034 85 T CA -2.389 58.994 62.100 -1.195 0.000 1.010 85 T CB 1.695 70.249 68.868 -0.523 0.000 1.068 85 T HN 0.204 nan 8.240 nan 0.000 0.481 86 P HA 0.221 nan 4.420 nan 0.000 0.272 86 P C -0.136 176.929 177.300 -0.391 0.000 1.223 86 P CA -0.327 62.213 63.100 -0.933 0.000 0.784 86 P CB 0.376 31.758 31.700 -0.531 0.000 0.923 87 D N 2.368 122.713 120.400 -0.092 0.000 3.134 87 D HA 0.044 4.684 4.640 0.000 0.000 0.248 87 D C -0.249 176.127 176.300 0.128 0.000 1.273 87 D CA -0.100 53.925 54.000 0.043 0.000 0.904 87 D CB -0.410 40.489 40.800 0.164 0.000 1.089 87 D HN 0.088 nan 8.370 nan 0.000 0.478 88 I N 1.514 122.132 120.570 0.080 0.000 2.436 88 I HA 0.141 4.311 4.170 0.000 0.000 0.289 88 I C 0.422 176.635 176.117 0.159 0.000 1.083 88 I CA 0.041 61.421 61.300 0.133 0.000 1.372 88 I CB 0.335 38.400 38.000 0.107 0.000 1.408 88 I HN -0.045 nan 8.210 nan 0.000 0.516 89 T N 4.768 119.406 114.554 0.140 0.000 2.887 89 T HA 0.633 4.983 4.350 0.000 0.000 0.288 89 T C 0.210 174.825 174.700 -0.141 0.000 1.021 89 T CA -0.618 61.527 62.100 0.076 0.000 1.000 89 T CB 2.110 71.023 68.868 0.076 0.000 1.034 89 T HN 0.680 nan 8.240 nan 0.000 0.467 90 A N 1.216 123.881 122.820 -0.258 0.000 2.477 90 A HA 0.390 4.710 4.320 0.000 0.000 0.246 90 A C 0.003 177.429 177.584 -0.264 0.000 1.078 90 A CA -0.046 51.541 52.037 -0.750 0.000 0.770 90 A CB -0.160 18.411 19.000 -0.715 0.000 1.011 90 A HN 0.907 nan 8.150 nan 0.000 0.494 91 Y N 1.224 121.412 120.300 -0.187 0.000 2.482 91 Y HA 0.082 4.632 4.550 0.000 0.000 0.270 91 Y C 1.706 177.622 175.900 0.026 0.000 1.152 91 Y CA 0.641 58.760 58.100 0.031 0.000 1.292 91 Y CB 0.210 38.689 38.460 0.032 0.000 1.070 91 Y HN 0.707 nan 8.280 nan 0.000 0.528 92 S N -1.816 113.942 115.700 0.098 0.000 2.977 92 S HA 0.217 4.687 4.470 0.000 0.000 0.250 92 S C 0.278 174.952 174.600 0.124 0.000 1.005 92 S CA -0.449 57.820 58.200 0.116 0.000 1.081 92 S CB -0.636 62.643 63.200 0.132 0.000 1.018 92 S HN 0.139 nan 8.310 nan 0.000 0.539 93 S N 1.569 117.315 115.700 0.077 0.000 2.596 93 S HA 0.387 4.857 4.470 0.000 0.000 0.260 93 S C 1.012 175.655 174.600 0.071 0.000 1.336 93 S CA 0.456 58.711 58.200 0.091 0.000 0.993 93 S CB 0.693 63.917 63.200 0.040 0.000 0.923 93 S HN 0.666 nan 8.310 nan 0.000 0.567 94 T N -2.302 112.287 114.554 0.059 0.000 2.986 94 T HA 0.391 4.741 4.350 0.000 0.000 0.264 94 T C 0.389 175.099 174.700 0.016 0.000 0.964 94 T CA -0.487 61.631 62.100 0.030 0.000 0.895 94 T CB -0.051 68.825 68.868 0.014 0.000 1.163 94 T HN 0.641 nan 8.240 nan 0.000 0.517 95 R N 1.136 121.648 120.500 0.020 0.000 2.771 95 R HA 0.570 4.910 4.340 0.000 0.000 0.274 95 R C -3.099 173.202 176.300 0.002 0.000 0.987 95 R CA -2.188 53.916 56.100 0.008 0.000 0.908 95 R CB 1.210 31.515 30.300 0.009 0.000 1.213 95 R HN 0.028 nan 8.270 nan 0.000 0.468 96 P HA -0.082 nan 4.420 nan 0.000 0.262 96 P C -0.431 176.866 177.300 -0.005 0.000 1.182 96 P CA -0.059 63.029 63.100 -0.019 0.000 0.761 96 P CB 0.427 32.113 31.700 -0.023 0.000 0.795 97 V N 4.434 124.349 119.914 0.001 0.000 2.655 97 V HA 0.011 4.131 4.120 0.000 0.000 0.300 97 V C -0.049 176.041 176.094 -0.006 0.000 1.044 97 V CA 0.245 62.553 62.300 0.015 0.000 1.095 97 V CB 0.182 32.035 31.823 0.050 0.000 0.952 97 V HN 0.442 nan 8.190 nan 0.000 0.485 98 Q N 4.811 124.598 119.800 -0.021 0.000 2.271 98 Q HA 0.514 4.854 4.340 0.000 0.000 0.258 98 Q C -0.855 175.117 176.000 -0.046 0.000 0.936 98 Q CA -0.704 55.081 55.803 -0.030 0.000 0.909 98 Q CB 2.212 30.933 28.738 -0.029 0.000 1.253 98 Q HN 0.689 nan 8.270 nan 0.000 0.440 99 V N 3.951 123.845 119.914 -0.033 0.000 2.432 99 V HA 0.059 4.179 4.120 0.000 0.000 0.275 99 V C 0.214 176.286 176.094 -0.036 0.000 1.043 99 V CA -0.038 62.240 62.300 -0.036 0.000 0.925 99 V CB 1.243 33.060 31.823 -0.010 0.000 0.985 99 V HN 0.706 nan 8.190 nan 0.000 0.466 100 L N 4.284 125.479 121.223 -0.047 0.000 2.731 100 L HA 0.304 4.644 4.340 0.000 0.000 0.240 100 L C 0.891 177.739 176.870 -0.035 0.000 1.120 100 L CA 0.667 55.485 54.840 -0.038 0.000 0.913 100 L CB 0.283 42.321 42.059 -0.035 0.000 1.213 100 L HN 0.811 nan 8.230 nan 0.000 0.515 101 S N -2.261 113.412 115.700 -0.044 0.000 2.627 101 S HA 0.819 5.289 4.470 0.000 0.000 0.283 101 S C -2.873 171.715 174.600 -0.019 0.000 1.127 101 S CA -1.311 56.858 58.200 -0.051 0.000 0.863 101 S CB 1.436 64.571 63.200 -0.108 0.000 1.121 101 S HN -0.184 nan 8.310 nan 0.000 0.479 102 P HA 0.194 nan 4.420 nan 0.000 0.267 102 P C -0.911 176.438 177.300 0.081 0.000 1.200 102 P CA -0.137 62.979 63.100 0.026 0.000 0.772 102 P CB 0.193 31.903 31.700 0.016 0.000 0.855 103 Q N 2.545 122.419 119.800 0.123 0.000 2.655 103 Q HA 0.371 4.711 4.340 0.000 0.000 0.228 103 Q C -0.394 175.708 176.000 0.170 0.000 1.186 103 Q CA 0.070 56.033 55.803 0.267 0.000 1.004 103 Q CB 0.212 29.081 28.738 0.219 0.000 1.242 103 Q HN 0.478 nan 8.270 nan 0.000 0.558 104 I N 0.770 121.461 120.570 0.201 0.000 2.466 104 I HA 0.601 4.771 4.170 0.000 0.000 0.289 104 I C -0.391 175.801 176.117 0.124 0.000 1.026 104 I CA -0.910 60.446 61.300 0.093 0.000 1.078 104 I CB 2.031 40.068 38.000 0.063 0.000 1.249 104 I HN 0.307 nan 8.210 nan 0.000 0.429 105 A N 5.232 128.052 122.820 0.000 0.000 2.330 105 A HA 0.815 5.135 4.320 0.000 0.000 0.329 105 A C -1.035 176.492 177.584 -0.095 0.000 1.135 105 A CA -0.668 51.351 52.037 -0.031 0.000 0.817 105 A CB 1.920 20.815 19.000 -0.175 0.000 1.269 105 A HN 0.471 nan 8.150 nan 0.000 0.469 106 V N 1.734 121.566 119.914 -0.136 0.000 2.483 106 V HA 0.584 4.704 4.120 0.000 0.000 0.295 106 V C -0.780 175.134 176.094 -0.300 0.000 1.035 106 V CA -0.278 61.904 62.300 -0.197 0.000 0.896 106 V CB 1.543 33.292 31.823 -0.123 0.000 0.986 106 V HN 0.685 nan 8.190 nan 0.000 0.447 107 V N 5.779 125.425 119.914 -0.445 0.000 2.448 107 V HA 0.516 4.636 4.120 0.000 0.000 0.295 107 V C 0.253 176.249 176.094 -0.164 0.000 1.025 107 V CA -0.398 61.662 62.300 -0.400 0.000 0.859 107 V CB 1.974 33.430 31.823 -0.612 0.000 0.988 107 V HN 0.954 nan 8.190 nan 0.000 0.431 108 T N 2.280 116.745 114.554 -0.148 0.000 2.943 108 T HA 0.288 4.638 4.350 0.000 0.000 0.284 108 T C 1.188 175.513 174.700 -0.625 0.000 1.015 108 T CA -0.031 61.938 62.100 -0.218 0.000 1.042 108 T CB 1.106 69.806 68.868 -0.280 0.000 1.055 108 T HN 1.001 nan 8.240 nan 0.000 0.500 109 H N 0.755 119.110 119.070 -1.192 0.000 2.457 109 H HA -0.085 4.471 4.556 0.000 0.000 0.297 109 H C 1.496 176.353 175.328 -0.785 0.000 1.092 109 H CA 1.812 56.776 56.048 -1.807 0.000 1.309 109 H CB -0.068 28.716 29.762 -1.631 0.000 1.382 109 H HN 0.563 nan 8.280 nan 0.000 0.535 110 D N 0.145 119.909 120.400 -1.059 0.000 2.352 110 D HA 0.029 4.669 4.640 0.000 0.000 0.232 110 D C 1.617 177.705 176.300 -0.354 0.000 1.055 110 D CA 0.660 54.294 54.000 -0.609 0.000 0.891 110 D CB -0.479 39.976 40.800 -0.574 0.000 0.897 110 D HN 0.712 nan 8.370 nan 0.000 0.529 111 G N 0.352 108.956 108.800 -0.326 0.000 2.176 111 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 111 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 111 G C 0.362 175.153 174.900 -0.182 0.000 0.979 111 G CA 0.404 45.404 45.100 -0.167 0.000 0.641 111 G HN 0.750 nan 8.290 nan 0.000 0.530 112 S N -0.644 114.909 115.700 -0.246 0.000 2.601 112 S HA 0.738 5.208 4.470 0.000 0.000 0.271 112 S C -0.026 174.351 174.600 -0.371 0.000 1.305 112 S CA -0.181 57.850 58.200 -0.281 0.000 1.022 112 S CB 2.729 65.783 63.200 -0.244 0.000 0.940 112 S HN 1.096 nan 8.310 nan 0.000 0.525 113 V N 3.130 122.686 119.914 -0.597 0.000 2.656 113 V HA 0.586 4.706 4.120 0.000 0.000 0.307 113 V C -0.362 175.269 176.094 -0.772 0.000 1.051 113 V CA -0.683 61.156 62.300 -0.769 0.000 0.893 113 V CB 1.702 32.812 31.823 -1.188 0.000 0.999 113 V HN 1.029 nan 8.190 nan 0.000 0.426 114 M N 4.807 124.124 119.600 -0.472 0.000 2.395 114 M HA 0.722 5.202 4.480 0.000 0.000 0.307 114 M C -2.377 173.885 176.300 -0.064 0.000 1.091 114 M CA -0.587 54.548 55.300 -0.275 0.000 0.919 114 M CB 2.218 34.716 32.600 -0.171 0.000 1.662 114 M HN 0.659 nan 8.290 nan 0.000 0.440 115 F N 6.253 126.108 119.950 -0.159 0.000 2.653 115 F HA 0.555 5.083 4.527 0.000 0.000 0.327 115 F C -1.862 173.920 175.800 -0.030 0.000 1.195 115 F CA -1.124 56.846 58.000 -0.050 0.000 0.993 115 F CB 1.235 40.289 39.000 0.091 0.000 1.259 115 F HN 0.470 nan 8.300 nan 0.000 0.478 116 I N 8.326 128.757 120.570 -0.231 0.000 2.750 116 I HA 0.270 4.440 4.170 0.000 0.000 0.279 116 I C -2.445 173.425 176.117 -0.412 0.000 1.206 116 I CA -1.563 59.552 61.300 -0.308 0.000 1.101 116 I CB 0.929 38.817 38.000 -0.188 0.000 1.431 116 I HN 0.286 nan 8.210 nan 0.000 0.551 117 P HA 0.309 nan 4.420 nan 0.000 0.280 117 P C -0.355 176.834 177.300 -0.185 0.000 1.244 117 P CA -0.176 62.675 63.100 -0.414 0.000 0.784 117 P CB 1.587 32.972 31.700 -0.526 0.000 0.913 118 A N 3.706 126.447 122.820 -0.132 0.000 2.327 118 A HA 0.485 4.805 4.320 0.000 0.000 0.283 118 A C -0.090 177.442 177.584 -0.087 0.000 1.127 118 A CA -0.165 51.883 52.037 0.018 0.000 0.810 118 A CB 0.240 19.276 19.000 0.060 0.000 1.066 118 A HN 0.616 nan 8.150 nan 0.000 0.492 119 Q N 0.021 119.690 119.800 -0.218 0.000 2.377 119 Q HA 0.425 4.765 4.340 0.000 0.000 0.279 119 Q C -0.898 174.841 176.000 -0.436 0.000 1.049 119 Q CA -0.616 54.982 55.803 -0.341 0.000 0.825 119 Q CB 2.773 31.259 28.738 -0.419 0.000 1.401 119 Q HN 0.787 nan 8.270 nan 0.000 0.404 120 R N 1.960 122.318 120.500 -0.237 0.000 2.338 120 R HA 0.569 4.909 4.340 0.000 0.000 0.317 120 R C -1.626 174.630 176.300 -0.073 0.000 0.968 120 R CA -0.589 55.418 56.100 -0.155 0.000 0.849 120 R CB 0.755 31.010 30.300 -0.075 0.000 1.128 120 R HN 0.521 nan 8.270 nan 0.000 0.448 121 L N 2.786 124.020 121.223 0.018 0.000 2.356 121 L HA 0.429 4.769 4.340 0.000 0.000 0.277 121 L C -1.066 175.922 176.870 0.197 0.000 0.996 121 L CA 0.011 54.944 54.840 0.155 0.000 0.822 121 L CB 2.297 44.553 42.059 0.329 0.000 1.256 121 L HN 0.522 nan 8.230 nan 0.000 0.413 122 S N 5.284 121.075 115.700 0.151 0.000 2.457 122 S HA 0.724 5.194 4.470 0.000 0.000 0.289 122 S C -0.745 173.977 174.600 0.203 0.000 1.163 122 S CA -0.329 57.948 58.200 0.130 0.000 1.078 122 S CB 0.334 63.561 63.200 0.045 0.000 0.987 122 S HN 0.494 nan 8.310 nan 0.000 0.482 123 F N 0.257 120.207 119.950 0.001 0.000 2.664 123 F HA 0.665 5.192 4.527 0.000 0.000 0.317 123 F C -0.861 174.937 175.800 -0.003 0.000 1.108 123 F CA -1.624 56.371 58.000 -0.009 0.000 0.957 123 F CB 0.994 39.979 39.000 -0.025 0.000 1.365 123 F HN 0.268 nan 8.300 nan 0.000 0.475 124 M N 3.160 122.762 119.600 0.003 0.000 2.292 124 M HA 0.325 4.805 4.480 0.000 0.000 0.342 124 M C -0.894 175.298 176.300 -0.181 0.000 1.538 124 M CA 0.028 55.279 55.300 -0.082 0.000 1.163 124 M CB 0.328 32.958 32.600 0.049 0.000 1.823 124 M HN 0.698 nan 8.290 nan 0.000 0.462 125 c N 4.074 122.496 118.600 -0.296 0.000 2.705 125 c HA 0.264 4.834 4.570 0.000 0.000 0.369 125 c C -0.829 173.185 174.090 -0.126 0.000 1.069 125 c CA -0.967 55.227 56.329 -0.225 0.000 1.260 125 c CB 1.154 43.380 42.510 -0.473 0.000 1.764 125 c HN 0.848 nan 8.230 nan 0.000 0.469 126 D N 7.129 127.497 120.400 -0.054 0.000 2.344 126 D HA 0.251 4.891 4.640 0.000 0.000 0.253 126 D C -1.034 175.240 176.300 -0.043 0.000 1.255 126 D CA -1.539 52.436 54.000 -0.042 0.000 0.894 126 D CB 1.407 42.192 40.800 -0.025 0.000 1.067 126 D HN 0.541 nan 8.370 nan 0.000 0.492 127 P HA -0.009 nan 4.420 nan 0.000 0.240 127 P C 0.068 177.318 177.300 -0.083 0.000 1.190 127 P CA -0.076 62.989 63.100 -0.058 0.000 0.781 127 P CB -0.058 31.628 31.700 -0.024 0.000 0.931 128 T N 1.209 115.730 114.554 -0.055 0.000 2.658 128 T HA 0.180 4.530 4.350 0.000 0.000 0.252 128 T C 1.459 176.116 174.700 -0.071 0.000 1.021 128 T CA 1.788 63.859 62.100 -0.049 0.000 1.169 128 T CB -0.707 68.139 68.868 -0.035 0.000 1.015 128 T HN 0.458 nan 8.240 nan 0.000 0.489 129 G N 2.073 110.835 108.800 -0.063 0.000 2.157 129 G HA2 -0.280 3.680 3.960 0.000 0.000 0.239 129 G HA3 -0.280 3.680 3.960 0.000 0.000 0.239 129 G C 1.010 175.845 174.900 -0.109 0.000 0.982 129 G CA 0.205 45.262 45.100 -0.072 0.000 0.650 129 G HN 0.777 nan 8.290 nan 0.000 0.527 130 V N 1.242 121.077 119.914 -0.131 0.000 2.626 130 V HA -0.010 4.110 4.120 0.000 0.000 0.252 130 V C 2.184 178.245 176.094 -0.054 0.000 1.067 130 V CA 3.085 65.275 62.300 -0.184 0.000 1.081 130 V CB -0.184 31.534 31.823 -0.175 0.000 0.686 130 V HN 0.642 nan 8.190 nan 0.000 0.468 131 D N -0.136 120.256 120.400 -0.014 0.000 2.339 131 D HA 0.071 4.711 4.640 0.000 0.000 0.217 131 D C 1.187 177.484 176.300 -0.005 0.000 1.050 131 D CA 0.679 54.687 54.000 0.013 0.000 0.856 131 D CB -0.228 40.586 40.800 0.023 0.000 0.922 131 D HN 0.603 nan 8.370 nan 0.000 0.518 132 S N -0.460 115.225 115.700 -0.024 0.000 2.652 132 S HA 0.128 4.598 4.470 0.000 0.000 0.267 132 S C 1.177 175.764 174.600 -0.021 0.000 1.201 132 S CA -0.732 57.454 58.200 -0.023 0.000 0.996 132 S CB 1.503 64.684 63.200 -0.031 0.000 1.054 132 S HN 0.102 nan 8.310 nan 0.000 0.561 133 E N -0.118 120.071 120.200 -0.018 0.000 2.216 133 E HA -0.071 4.279 4.350 0.000 0.000 0.192 133 E C 1.481 178.069 176.600 -0.020 0.000 0.988 133 E CA 0.710 57.102 56.400 -0.014 0.000 0.834 133 E CB -0.051 29.642 29.700 -0.010 0.000 0.772 133 E HN 0.783 nan 8.360 nan 0.000 0.479 134 E N -0.361 119.821 120.200 -0.030 0.000 2.447 134 E HA 0.121 4.471 4.350 0.000 0.000 0.195 134 E C 0.929 177.491 176.600 -0.063 0.000 1.028 134 E CA 0.151 56.529 56.400 -0.037 0.000 0.876 134 E CB 0.580 30.259 29.700 -0.034 0.000 0.885 134 E HN 0.350 nan 8.360 nan 0.000 0.500 135 G N 1.258 110.007 108.800 -0.086 0.000 2.564 135 G HA2 -0.321 3.639 3.960 0.000 0.000 0.273 135 G HA3 -0.321 3.639 3.960 0.000 0.000 0.273 135 G C -0.353 174.421 174.900 -0.210 0.000 1.242 135 G CA -0.035 44.964 45.100 -0.168 0.000 0.951 135 G HN 0.317 nan 8.290 nan 0.000 0.564 136 V N -0.591 119.115 119.914 -0.346 0.000 3.049 136 V HA 0.777 4.897 4.120 0.000 0.000 0.309 136 V C -0.059 175.910 176.094 -0.208 0.000 1.148 136 V CA 0.387 62.513 62.300 -0.290 0.000 0.990 136 V CB 2.263 33.869 31.823 -0.362 0.000 1.039 136 V HN 1.435 nan 8.190 nan 0.000 0.430 137 T N 4.181 118.700 114.554 -0.059 0.000 2.824 137 T HA 0.646 4.996 4.350 0.000 0.000 0.280 137 T C -0.835 173.933 174.700 0.113 0.000 0.995 137 T CA -0.260 61.867 62.100 0.046 0.000 1.009 137 T CB 1.065 69.953 68.868 0.033 0.000 0.955 137 T HN 0.823 nan 8.240 nan 0.000 0.452 138 c N 2.327 121.052 118.600 0.208 0.000 2.797 138 c HA 0.918 5.488 4.570 0.000 0.000 0.306 138 c C -0.250 173.970 174.090 0.217 0.000 1.207 138 c CA -0.637 55.855 56.329 0.270 0.000 1.507 138 c CB 1.120 43.894 42.510 0.439 0.000 2.028 138 c HN 1.065 nan 8.230 nan 0.000 0.475 139 A N 1.808 124.755 122.820 0.212 0.000 2.393 139 A HA 0.866 5.186 4.320 0.000 0.000 0.306 139 A C -1.359 176.224 177.584 -0.002 0.000 1.050 139 A CA -0.455 51.621 52.037 0.066 0.000 0.724 139 A CB 1.542 20.576 19.000 0.057 0.000 1.248 139 A HN 1.088 nan 8.150 nan 0.000 0.424 140 V N 2.554 122.330 119.914 -0.229 0.000 2.709 140 V HA 0.532 4.652 4.120 0.000 0.000 0.308 140 V C -0.820 175.134 176.094 -0.234 0.000 1.062 140 V CA -0.738 61.367 62.300 -0.325 0.000 0.901 140 V CB 1.994 33.364 31.823 -0.755 0.000 1.003 140 V HN 0.920 nan 8.190 nan 0.000 0.425 141 K N 5.463 125.759 120.400 -0.175 0.000 2.130 141 K HA 0.580 4.900 4.320 0.000 0.000 0.268 141 K C -1.539 174.840 176.600 -0.369 0.000 0.983 141 K CA -0.185 56.071 56.287 -0.051 0.000 0.893 141 K CB 1.722 34.339 32.500 0.196 0.000 1.066 141 K HN 0.534 nan 8.250 nan 0.000 0.450 142 F N 0.283 120.122 119.950 -0.185 0.000 2.507 142 F HA 0.552 5.079 4.527 0.000 0.000 0.325 142 F C 0.668 176.282 175.800 -0.310 0.000 1.116 142 F CA -0.386 57.441 58.000 -0.289 0.000 0.930 142 F CB 2.426 41.413 39.000 -0.021 0.000 1.146 142 F HN 0.649 nan 8.300 nan 0.000 0.447 143 G N 0.443 109.005 108.800 -0.395 0.000 2.600 143 G HA2 0.390 4.350 3.960 0.000 0.000 0.293 143 G HA3 0.390 4.350 3.960 0.000 0.000 0.293 143 G C -1.532 173.449 174.900 0.136 0.000 1.408 143 G CA -0.886 44.202 45.100 -0.021 0.000 0.782 143 G HN 0.542 nan 8.290 nan 0.000 0.482 144 S N -0.557 115.318 115.700 0.291 0.000 2.549 144 S HA 0.065 4.535 4.470 0.000 0.000 0.286 144 S C 0.934 175.810 174.600 0.460 0.000 1.314 144 S CA -0.172 58.245 58.200 0.362 0.000 1.062 144 S CB 0.202 63.637 63.200 0.393 0.000 0.865 144 S HN 0.536 nan 8.310 nan 0.000 0.498 145 W N 4.452 125.880 121.300 0.212 0.000 2.518 145 W HA 0.022 4.682 4.660 0.000 0.000 0.273 145 W C 1.245 177.816 176.519 0.087 0.000 1.247 145 W CA 1.305 58.759 57.345 0.182 0.000 1.288 145 W CB 0.180 29.707 29.460 0.112 0.000 1.107 145 W HN 0.715 nan 8.180 nan 0.000 0.586 146 V N -3.404 116.569 119.914 0.098 0.000 3.451 146 V HA 0.284 4.404 4.120 0.000 0.000 0.288 146 V C -0.824 175.119 176.094 -0.252 0.000 1.502 146 V CA -0.146 62.054 62.300 -0.166 0.000 1.026 146 V CB -0.677 30.983 31.823 -0.273 0.000 0.840 146 V HN -0.063 nan 8.190 nan 0.000 0.437 147 Y N 2.165 122.562 120.300 0.161 0.000 2.364 147 Y HA 0.750 5.300 4.550 0.000 0.000 0.340 147 Y C 0.918 176.881 175.900 0.106 0.000 0.975 147 Y CA -0.335 57.845 58.100 0.133 0.000 1.089 147 Y CB 1.867 40.413 38.460 0.144 0.000 1.192 147 Y HN 0.274 nan 8.280 nan 0.000 0.454 148 S N 0.782 116.587 115.700 0.174 0.000 2.641 148 S HA 0.256 4.726 4.470 0.000 0.000 0.261 148 S C 1.564 176.084 174.600 -0.133 0.000 1.257 148 S CA -0.126 57.964 58.200 -0.183 0.000 0.983 148 S CB 0.812 63.720 63.200 -0.486 0.000 0.990 148 S HN 0.948 nan 8.310 nan 0.000 0.572 149 G N -0.271 108.318 108.800 -0.351 0.000 2.470 149 G HA2 -0.080 3.880 3.960 0.000 0.000 0.220 149 G HA3 -0.080 3.880 3.960 0.000 0.000 0.220 149 G C 0.774 175.674 174.900 -0.001 0.000 1.121 149 G CA 0.310 45.297 45.100 -0.188 0.000 0.766 149 G HN 0.610 nan 8.290 nan 0.000 0.553 150 F N 0.687 120.576 119.950 -0.101 0.000 2.558 150 F HA 0.200 4.727 4.527 0.000 0.000 0.298 150 F C 2.361 178.147 175.800 -0.022 0.000 1.119 150 F CA 0.275 58.246 58.000 -0.047 0.000 1.451 150 F CB 0.094 39.071 39.000 -0.039 0.000 1.091 150 F HN 0.319 nan 8.300 nan 0.000 0.563 151 E N -0.854 119.448 120.200 0.171 0.000 2.288 151 E HA 0.243 4.594 4.350 0.000 0.000 0.200 151 E C 0.232 176.822 176.600 -0.017 0.000 0.880 151 E CA 0.274 56.718 56.400 0.073 0.000 0.971 151 E CB 0.850 30.645 29.700 0.158 0.000 0.954 151 E HN 0.079 nan 8.360 nan 0.000 0.489 152 I N 2.382 122.978 120.570 0.044 0.000 2.420 152 I HA 0.178 4.348 4.170 0.000 0.000 0.282 152 I C -0.897 175.264 176.117 0.075 0.000 1.019 152 I CA -0.782 60.549 61.300 0.051 0.000 1.130 152 I CB 1.403 39.459 38.000 0.093 0.000 1.262 152 I HN -0.041 nan 8.210 nan 0.000 0.454 153 D N 5.845 126.286 120.400 0.068 0.000 2.389 153 D HA 0.321 4.961 4.640 0.000 0.000 0.247 153 D C -1.024 175.322 176.300 0.076 0.000 1.128 153 D CA 0.181 54.221 54.000 0.067 0.000 0.884 153 D CB 1.194 42.033 40.800 0.064 0.000 1.194 153 D HN 0.164 nan 8.370 nan 0.000 0.441 154 L N 3.631 124.897 121.223 0.072 0.000 2.356 154 L HA 0.477 4.817 4.340 0.000 0.000 0.277 154 L C -0.526 176.382 176.870 0.063 0.000 0.996 154 L CA -0.389 54.498 54.840 0.078 0.000 0.822 154 L CB 1.299 43.415 42.059 0.096 0.000 1.256 154 L HN 0.352 nan 8.230 nan 0.000 0.413 155 K N 1.711 122.144 120.400 0.054 0.000 2.433 155 K HA 0.839 5.159 4.320 0.000 0.000 0.252 155 K C -1.253 175.361 176.600 0.024 0.000 1.015 155 K CA -0.452 55.859 56.287 0.040 0.000 0.860 155 K CB 2.212 34.734 32.500 0.038 0.000 1.359 155 K HN 0.690 nan 8.250 nan 0.000 0.452 156 T N -2.009 112.555 114.554 0.018 0.000 2.896 156 T HA 0.322 4.672 4.350 0.000 0.000 0.297 156 T C -0.080 174.622 174.700 0.004 0.000 1.108 156 T CA -0.748 61.354 62.100 0.003 0.000 1.004 156 T CB 1.495 70.370 68.868 0.012 0.000 1.159 156 T HN 0.439 nan 8.240 nan 0.000 0.499 157 D N 0.398 120.795 120.400 -0.005 0.000 2.240 157 D HA 0.157 4.797 4.640 0.000 0.000 0.206 157 D C 0.768 177.069 176.300 0.002 0.000 0.963 157 D CA 1.036 55.034 54.000 -0.003 0.000 0.863 157 D CB 0.613 41.407 40.800 -0.010 0.000 0.973 157 D HN 0.687 nan 8.370 nan 0.000 0.501 158 T N -0.947 113.609 114.554 0.004 0.000 2.883 158 T HA 0.216 4.566 4.350 0.000 0.000 0.301 158 T C -0.668 174.041 174.700 0.016 0.000 1.158 158 T CA -0.653 61.453 62.100 0.009 0.000 1.007 158 T CB 1.842 70.714 68.868 0.007 0.000 1.186 158 T HN -0.397 nan 8.240 nan 0.000 0.499 159 D N 1.058 121.468 120.400 0.017 0.000 2.348 159 D HA 0.147 4.787 4.640 0.000 0.000 0.211 159 D C 0.258 176.570 176.300 0.020 0.000 0.998 159 D CA 0.556 54.569 54.000 0.021 0.000 0.873 159 D CB 0.383 41.194 40.800 0.019 0.000 0.925 159 D HN 0.357 nan 8.370 nan 0.000 0.524 160 Q N 0.597 120.407 119.800 0.017 0.000 2.256 160 Q HA 0.272 4.612 4.340 0.000 0.000 0.254 160 Q C -0.109 175.903 176.000 0.021 0.000 0.916 160 Q CA -0.495 55.316 55.803 0.014 0.000 0.932 160 Q CB 2.078 30.822 28.738 0.010 0.000 1.207 160 Q HN -0.083 nan 8.270 nan 0.000 0.426 161 V N 2.297 122.223 119.914 0.018 0.000 2.686 161 V HA -0.015 4.105 4.120 0.000 0.000 0.295 161 V C 0.457 176.568 176.094 0.028 0.000 1.055 161 V CA -0.410 61.910 62.300 0.032 0.000 1.050 161 V CB 1.136 32.965 31.823 0.010 0.000 0.984 161 V HN 0.648 nan 8.190 nan 0.000 0.482 162 D N 3.893 124.319 120.400 0.043 0.000 2.346 162 D HA 0.117 4.757 4.640 0.000 0.000 0.260 162 D C 0.426 176.755 176.300 0.049 0.000 1.252 162 D CA 0.340 54.366 54.000 0.043 0.000 0.895 162 D CB 0.744 41.575 40.800 0.052 0.000 1.097 162 D HN 0.460 nan 8.370 nan 0.000 0.489 163 L N 2.825 124.073 121.223 0.042 0.000 2.728 163 L HA 0.021 4.361 4.340 0.000 0.000 0.238 163 L C 2.053 178.976 176.870 0.090 0.000 1.143 163 L CA -0.067 54.809 54.840 0.060 0.000 0.937 163 L CB 0.138 42.195 42.059 -0.004 0.000 1.225 163 L HN 0.320 nan 8.230 nan 0.000 0.507 164 S N -1.374 114.368 115.700 0.070 0.000 2.481 164 S HA -0.085 4.385 4.470 0.000 0.000 0.231 164 S C 1.532 176.180 174.600 0.080 0.000 0.996 164 S CA 0.733 58.974 58.200 0.068 0.000 0.942 164 S CB -0.123 63.108 63.200 0.053 0.000 0.768 164 S HN 0.430 nan 8.310 nan 0.000 0.520 165 S N -0.711 115.038 115.700 0.082 0.000 2.754 165 S HA 0.312 4.782 4.470 0.000 0.000 0.247 165 S C -0.194 174.450 174.600 0.074 0.000 1.031 165 S CA -0.852 57.389 58.200 0.067 0.000 1.014 165 S CB -0.777 62.446 63.200 0.038 0.000 0.918 165 S HN 0.454 nan 8.310 nan 0.000 0.519 166 Y N 3.165 123.472 120.300 0.011 0.000 2.620 166 Y HA 0.233 4.783 4.550 0.000 0.000 0.330 166 Y C 0.277 176.234 175.900 0.095 0.000 1.186 166 Y CA -0.764 57.358 58.100 0.036 0.000 1.467 166 Y CB 0.102 38.579 38.460 0.028 0.000 1.262 166 Y HN 0.427 nan 8.280 nan 0.000 0.550 167 Y N 6.270 126.248 120.300 -0.536 0.000 2.802 167 Y HA 0.124 4.674 4.550 0.000 0.000 0.333 167 Y C 0.916 176.729 175.900 -0.145 0.000 1.244 167 Y CA -0.262 57.646 58.100 -0.320 0.000 1.558 167 Y CB 0.451 38.694 38.460 -0.361 0.000 1.233 167 Y HN 0.780 nan 8.280 nan 0.000 0.547 168 A N 3.561 126.224 122.820 -0.262 0.000 2.119 168 A HA -0.034 4.286 4.320 0.000 0.000 0.217 168 A C 1.593 178.922 177.584 -0.425 0.000 1.153 168 A CA 1.365 53.273 52.037 -0.215 0.000 0.692 168 A CB -0.262 18.677 19.000 -0.100 0.000 0.799 168 A HN 0.628 nan 8.150 nan 0.000 0.458 169 S N -0.294 114.772 115.700 -1.056 0.000 2.601 169 S HA 0.226 4.696 4.470 0.000 0.000 0.244 169 S C 0.509 174.688 174.600 -0.702 0.000 1.001 169 S CA -0.118 57.589 58.200 -0.823 0.000 0.984 169 S CB 0.016 62.814 63.200 -0.670 0.000 0.842 169 S HN 0.438 nan 8.310 nan 0.000 0.474 170 S N 1.666 117.043 115.700 -0.538 0.000 2.576 170 S HA 0.138 4.608 4.470 0.000 0.000 0.272 170 S C 1.506 176.080 174.600 -0.042 0.000 1.352 170 S CA -0.214 57.953 58.200 -0.054 0.000 1.021 170 S CB 0.472 63.703 63.200 0.053 0.000 0.887 170 S HN 0.266 nan 8.310 nan 0.000 0.542 171 K N 1.637 121.993 120.400 -0.073 0.000 2.097 171 K HA -0.071 4.249 4.320 0.000 0.000 0.206 171 K C -0.346 175.989 176.600 -0.441 0.000 1.049 171 K CA 1.304 57.376 56.287 -0.357 0.000 0.933 171 K CB -0.137 31.973 32.500 -0.651 0.000 0.717 171 K HN 0.652 nan 8.250 nan 0.000 0.442 172 Y N 1.005 121.423 120.300 0.197 0.000 2.335 172 Y HA 0.228 4.778 4.550 0.000 0.000 0.338 172 Y C 0.141 176.206 175.900 0.275 0.000 0.977 172 Y CA -1.122 57.139 58.100 0.268 0.000 1.114 172 Y CB 1.196 39.865 38.460 0.349 0.000 1.182 172 Y HN -0.036 nan 8.280 nan 0.000 0.463 173 E N 3.736 124.121 120.200 0.308 0.000 2.313 173 E HA 0.277 4.627 4.350 0.000 0.000 0.276 173 E C -0.859 175.805 176.600 0.107 0.000 1.031 173 E CA -0.584 55.915 56.400 0.165 0.000 0.857 173 E CB 0.700 30.459 29.700 0.098 0.000 1.040 173 E HN 0.500 nan 8.360 nan 0.000 0.408 174 I N 6.460 126.959 120.570 -0.118 0.000 2.352 174 I HA 0.008 4.178 4.170 0.000 0.000 0.290 174 I C 1.069 177.154 176.117 -0.054 0.000 1.036 174 I CA 0.101 61.313 61.300 -0.146 0.000 1.336 174 I CB 0.991 38.728 38.000 -0.439 0.000 1.407 174 I HN 0.814 nan 8.210 nan 0.000 0.497 175 L N 4.635 125.867 121.223 0.016 0.000 2.298 175 L HA 0.069 4.409 4.340 0.000 0.000 0.209 175 L C 0.504 177.372 176.870 -0.004 0.000 1.084 175 L CA 0.551 55.396 54.840 0.008 0.000 0.816 175 L CB -0.087 41.985 42.059 0.022 0.000 0.967 175 L HN 0.774 nan 8.230 nan 0.000 0.460 176 S N -1.072 114.629 115.700 0.001 0.000 2.558 176 S HA 0.721 5.191 4.470 0.000 0.000 0.277 176 S C -1.006 173.587 174.600 -0.011 0.000 1.143 176 S CA -0.596 57.599 58.200 -0.009 0.000 0.865 176 S CB 2.122 65.323 63.200 0.002 0.000 1.102 176 S HN 0.074 nan 8.310 nan 0.000 0.454 177 A N 1.418 124.222 122.820 -0.027 0.000 2.411 177 A HA 0.822 5.142 4.320 0.000 0.000 0.285 177 A C -0.394 177.174 177.584 -0.025 0.000 1.129 177 A CA -0.531 51.485 52.037 -0.036 0.000 0.736 177 A CB 1.586 20.550 19.000 -0.060 0.000 1.186 177 A HN 0.920 nan 8.150 nan 0.000 0.445 178 T N 1.587 116.128 114.554 -0.023 0.000 2.885 178 T HA 0.604 4.954 4.350 0.000 0.000 0.285 178 T C -0.806 173.886 174.700 -0.013 0.000 1.019 178 T CA -0.371 61.724 62.100 -0.009 0.000 1.010 178 T CB 1.067 69.936 68.868 0.002 0.000 1.022 178 T HN 0.760 nan 8.240 nan 0.000 0.466 179 Q N 1.726 121.537 119.800 0.017 0.000 2.616 179 Q HA 0.484 4.824 4.340 0.000 0.000 0.250 179 Q C -0.929 175.105 176.000 0.056 0.000 0.991 179 Q CA -0.895 54.936 55.803 0.047 0.000 0.707 179 Q CB 1.150 29.963 28.738 0.125 0.000 1.247 179 Q HN 0.488 nan 8.270 nan 0.000 0.491 180 T N 1.417 116.001 114.554 0.051 0.000 2.786 180 T HA 0.318 4.668 4.350 0.000 0.000 0.283 180 T C -0.454 174.283 174.700 0.062 0.000 0.992 180 T CA -0.759 61.370 62.100 0.049 0.000 0.954 180 T CB 1.177 70.067 68.868 0.035 0.000 0.934 180 T HN 0.678 nan 8.240 nan 0.000 0.440 181 R N 4.189 124.725 120.500 0.059 0.000 2.489 181 R HA 0.203 4.543 4.340 0.000 0.000 0.287 181 R C -0.590 175.745 176.300 0.057 0.000 1.053 181 R CA 0.188 56.327 56.100 0.064 0.000 1.036 181 R CB 0.356 30.688 30.300 0.054 0.000 0.966 181 R HN 0.712 nan 8.270 nan 0.000 0.432 182 Q N 3.098 122.938 119.800 0.066 0.000 2.321 182 Q HA 0.365 4.706 4.340 0.000 0.000 0.270 182 Q C -1.283 174.741 176.000 0.040 0.000 1.032 182 Q CA -0.915 54.920 55.803 0.053 0.000 0.784 182 Q CB 2.902 31.678 28.738 0.062 0.000 1.264 182 Q HN 0.403 nan 8.270 nan 0.000 0.448 183 V N 2.838 122.759 119.914 0.012 0.000 2.513 183 V HA 0.517 4.637 4.120 0.000 0.000 0.299 183 V C -0.363 175.693 176.094 -0.065 0.000 1.035 183 V CA -0.566 61.713 62.300 -0.035 0.000 0.889 183 V CB 1.528 33.336 31.823 -0.025 0.000 0.988 183 V HN 0.832 nan 8.190 nan 0.000 0.440 184 Q N 2.458 122.160 119.800 -0.163 0.000 2.534 184 Q HA 0.689 5.029 4.340 0.000 0.000 0.290 184 Q C -1.820 173.917 176.000 -0.439 0.000 0.991 184 Q CA -1.045 54.631 55.803 -0.212 0.000 0.783 184 Q CB 2.197 30.809 28.738 -0.209 0.000 1.470 184 Q HN 0.760 nan 8.270 nan 0.000 0.406 185 H N -0.421 118.470 119.070 -0.298 0.000 2.622 185 H HA 0.546 5.102 4.556 0.000 0.000 0.363 185 H C -1.392 173.652 175.328 -0.473 0.000 1.151 185 H CA -0.480 55.403 56.048 -0.275 0.000 1.184 185 H CB 1.220 30.911 29.762 -0.119 0.000 1.643 185 H HN 0.502 nan 8.280 nan 0.000 0.531 186 Y N -0.324 120.061 120.300 0.143 0.000 2.419 186 Y HA 0.150 4.700 4.550 0.000 0.000 0.328 186 Y C 1.655 177.594 175.900 0.064 0.000 1.162 186 Y CA -0.488 57.645 58.100 0.056 0.000 1.174 186 Y CB 1.486 39.935 38.460 -0.018 0.000 1.228 186 Y HN 0.758 nan 8.280 nan 0.000 0.473 187 S N -1.079 114.728 115.700 0.179 0.000 2.423 187 S HA -0.207 4.263 4.470 0.000 0.000 0.231 187 S C 1.815 176.473 174.600 0.096 0.000 1.014 187 S CA 1.078 59.339 58.200 0.102 0.000 0.965 187 S CB -1.197 62.045 63.200 0.070 0.000 0.785 187 S HN 0.901 nan 8.310 nan 0.000 0.495 188 C N 0.605 119.972 119.300 0.111 0.000 2.450 188 C HA 0.361 4.821 4.460 0.000 0.000 0.279 188 C C 1.091 176.137 174.990 0.095 0.000 1.335 188 C CA -1.088 57.977 59.018 0.078 0.000 1.749 188 C CB -1.845 25.922 27.740 0.045 0.000 1.963 188 C HN 0.614 nan 8.230 nan 0.000 0.501 189 C N 0.661 120.048 119.300 0.145 0.000 2.547 189 C HA 0.534 4.994 4.460 0.000 0.000 0.313 189 C C -1.494 173.604 174.990 0.181 0.000 1.191 189 C CA -0.557 58.560 59.018 0.165 0.000 1.474 189 C CB 1.425 29.290 27.740 0.208 0.000 2.081 189 C HN 0.286 nan 8.230 nan 0.000 0.476 190 P HA -0.004 nan 4.420 nan 0.000 0.227 190 P C 0.257 177.610 177.300 0.089 0.000 1.161 190 P CA 0.982 64.172 63.100 0.152 0.000 0.788 190 P CB 0.121 31.922 31.700 0.169 0.000 0.822 191 E N 1.778 121.941 120.200 -0.061 0.000 2.301 191 E HA 0.219 4.569 4.350 0.000 0.000 0.275 191 E C -2.557 173.670 176.600 -0.622 0.000 1.030 191 E CA -2.704 53.331 56.400 -0.608 0.000 0.852 191 E CB 0.166 29.496 29.700 -0.616 0.000 1.060 191 E HN 0.115 nan 8.360 nan 0.000 0.401 192 P HA 0.164 nan 4.420 nan 0.000 0.274 192 P C -1.207 175.576 177.300 -0.862 0.000 1.231 192 P CA -0.217 62.331 63.100 -0.921 0.000 0.790 192 P CB 0.222 31.498 31.700 -0.707 0.000 0.951 193 Y N 1.161 121.259 120.300 -0.337 0.000 2.341 193 Y HA 0.482 5.032 4.550 0.000 0.000 0.338 193 Y C 0.545 176.397 175.900 -0.081 0.000 0.965 193 Y CA -0.593 57.430 58.100 -0.129 0.000 1.108 193 Y CB 1.535 39.985 38.460 -0.016 0.000 1.180 193 Y HN 0.124 nan 8.280 nan 0.000 0.458 194 I N 3.966 124.592 120.570 0.094 0.000 2.433 194 I HA 0.433 4.603 4.170 0.000 0.000 0.292 194 I C -1.084 175.146 176.117 0.188 0.000 1.001 194 I CA -0.679 60.677 61.300 0.093 0.000 1.119 194 I CB 1.849 39.877 38.000 0.046 0.000 1.289 194 I HN 0.659 nan 8.210 nan 0.000 0.438 195 D N 4.230 124.737 120.400 0.178 0.000 2.592 195 D HA 0.642 5.282 4.640 0.000 0.000 0.263 195 D C -1.293 175.103 176.300 0.160 0.000 1.132 195 D CA -0.644 53.482 54.000 0.211 0.000 0.996 195 D CB 2.076 43.061 40.800 0.309 0.000 1.442 195 D HN 0.118 nan 8.370 nan 0.000 0.486 196 V N 0.851 120.873 119.914 0.180 0.000 2.444 196 V HA 0.456 4.576 4.120 0.000 0.000 0.294 196 V C -0.786 175.418 176.094 0.184 0.000 1.022 196 V CA -0.821 61.581 62.300 0.171 0.000 0.850 196 V CB 1.229 33.165 31.823 0.188 0.000 0.992 196 V HN 0.617 nan 8.190 nan 0.000 0.426 197 N N 3.906 122.676 118.700 0.117 0.000 2.426 197 N HA 0.386 5.126 4.740 0.000 0.000 0.257 197 N C -0.960 174.561 175.510 0.019 0.000 1.002 197 N CA -0.402 52.693 53.050 0.074 0.000 0.942 197 N CB 1.381 39.904 38.487 0.060 0.000 1.112 197 N HN 0.587 nan 8.380 nan 0.000 0.499 198 L N 5.437 126.635 121.223 -0.042 0.000 2.259 198 L HA 0.464 4.804 4.340 0.000 0.000 0.288 198 L C -1.275 175.515 176.870 -0.133 0.000 1.051 198 L CA -0.489 54.249 54.840 -0.170 0.000 0.824 198 L CB 0.664 42.480 42.059 -0.406 0.000 1.206 198 L HN 0.276 nan 8.230 nan 0.000 0.429 199 V N 6.219 126.090 119.914 -0.072 0.000 2.334 199 V HA 0.460 4.580 4.120 0.000 0.000 0.281 199 V C -0.246 175.846 176.094 -0.003 0.000 1.016 199 V CA -0.633 61.657 62.300 -0.017 0.000 0.832 199 V CB 1.495 33.324 31.823 0.010 0.000 0.999 199 V HN 0.569 nan 8.190 nan 0.000 0.439 200 V N 2.859 122.798 119.914 0.041 0.000 2.448 200 V HA 0.667 4.787 4.120 0.000 0.000 0.295 200 V C -0.434 175.790 176.094 0.215 0.000 1.025 200 V CA -0.748 61.604 62.300 0.087 0.000 0.859 200 V CB 1.545 33.388 31.823 0.033 0.000 0.988 200 V HN 0.825 nan 8.190 nan 0.000 0.431 201 K N 5.676 126.175 120.400 0.166 0.000 2.213 201 K HA 0.728 5.048 4.320 0.000 0.000 0.270 201 K C -1.088 175.655 176.600 0.239 0.000 1.002 201 K CA -0.566 55.813 56.287 0.154 0.000 0.868 201 K CB 1.207 33.739 32.500 0.055 0.000 1.093 201 K HN 0.878 nan 8.250 nan 0.000 0.454 202 F N 1.250 121.201 119.950 0.002 0.000 2.686 202 F HA 0.610 5.137 4.527 0.000 0.000 0.311 202 F C -1.424 174.409 175.800 0.055 0.000 1.128 202 F CA -1.257 56.756 58.000 0.021 0.000 0.946 202 F CB 1.121 40.139 39.000 0.029 0.000 1.336 202 F HN 0.516 nan 8.300 nan 0.000 0.457 203 R N 0.361 120.947 120.500 0.143 0.000 2.764 203 R HA 0.486 4.826 4.340 0.000 0.000 0.270 203 R C -1.680 174.797 176.300 0.293 0.000 1.014 203 R CA -0.990 55.151 56.100 0.068 0.000 0.904 203 R CB 1.867 32.176 30.300 0.015 0.000 1.236 203 R HN 0.802 nan 8.270 nan 0.000 0.466 204 E N 1.578 121.922 120.200 0.241 0.000 2.413 204 E HA 0.007 4.357 4.350 0.000 0.000 0.263 204 E C -0.058 176.581 176.600 0.065 0.000 1.015 204 E CA -0.179 56.316 56.400 0.157 0.000 0.916 204 E CB 0.801 30.554 29.700 0.089 0.000 0.947 204 E HN 0.295 nan 8.360 nan 0.000 0.440 205 R N 0.000 120.502 120.500 0.003 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 205 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535