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 1gh0_1_L DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXAYTSRRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.034 176.300 -0.443 0.000 1.140 1 M CA 0.000 55.096 55.300 -0.340 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.116 0.000 1.302 2 F N 0.884 120.853 119.950 0.031 0.000 2.556 2 F HA 0.776 5.303 4.527 -0.000 0.000 0.327 2 F C -0.148 175.680 175.800 0.046 0.000 1.059 2 F CA -0.041 57.982 58.000 0.038 0.000 0.953 2 F CB 1.510 40.529 39.000 0.032 0.000 1.227 2 F HN 0.781 nan 8.300 nan 0.000 0.478 3 D N -0.055 120.516 120.400 0.285 0.000 2.467 3 D HA 0.539 5.179 4.640 -0.000 0.000 0.245 3 D C 0.695 177.076 176.300 0.135 0.000 1.038 3 D CA -0.623 53.489 54.000 0.187 0.000 1.038 3 D CB 0.820 41.740 40.800 0.199 0.000 1.278 3 D HN 0.540 nan 8.370 nan 0.000 0.564 4 A N -0.448 122.376 122.820 0.007 0.000 1.948 4 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 4 A C 1.829 179.267 177.584 -0.243 0.000 1.177 4 A CA 1.324 53.252 52.037 -0.181 0.000 0.636 4 A CB -1.105 17.669 19.000 -0.378 0.000 0.815 4 A HN 0.535 nan 8.150 nan 0.000 0.449 5 F N 0.447 120.403 119.950 0.011 0.000 2.118 5 F HA -0.089 4.438 4.527 -0.000 0.000 0.293 5 F C 2.928 178.734 175.800 0.009 0.000 1.102 5 F CA 1.738 59.740 58.000 0.004 0.000 1.247 5 F CB -1.018 37.984 39.000 0.004 0.000 1.017 5 F HN 0.303 nan 8.300 nan 0.000 0.475 6 T N -1.938 112.768 114.554 0.253 0.000 3.051 6 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 6 T C 1.788 176.500 174.700 0.019 0.000 1.127 6 T CA 0.983 63.202 62.100 0.198 0.000 1.107 6 T CB -0.211 68.849 68.868 0.319 0.000 0.898 6 T HN -0.026 nan 8.240 nan 0.000 0.517 7 K N 1.567 121.913 120.400 -0.091 0.000 2.025 7 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 7 K C 2.092 178.513 176.600 -0.297 0.000 1.049 7 K CA 1.249 57.284 56.287 -0.419 0.000 0.933 7 K CB -1.010 31.346 32.500 -0.239 0.000 0.714 7 K HN 0.308 nan 8.250 nan 0.000 0.438 8 V N 0.199 120.027 119.914 -0.144 0.000 2.358 8 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 8 V C 2.296 178.348 176.094 -0.070 0.000 1.047 8 V CA 1.603 63.844 62.300 -0.098 0.000 1.035 8 V CB -0.358 31.431 31.823 -0.057 0.000 0.658 8 V HN 0.101 nan 8.190 nan 0.000 0.452 9 V N -0.511 119.386 119.914 -0.029 0.000 2.490 9 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 9 V C 2.614 178.693 176.094 -0.025 0.000 1.061 9 V CA 2.229 64.530 62.300 0.001 0.000 1.064 9 V CB -0.490 31.363 31.823 0.050 0.000 0.670 9 V HN 0.564 nan 8.190 nan 0.000 0.461 10 S N -0.903 114.741 115.700 -0.093 0.000 2.345 10 S HA -0.253 4.217 4.470 -0.000 0.000 0.220 10 S C 2.048 176.590 174.600 -0.097 0.000 1.031 10 S CA 1.810 59.943 58.200 -0.111 0.000 0.996 10 S CB -0.131 62.851 63.200 -0.363 0.000 0.882 10 S HN 0.649 nan 8.310 nan 0.000 0.445 11 Q N 0.490 120.211 119.800 -0.132 0.000 2.096 11 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 11 Q C 2.329 178.300 176.000 -0.048 0.000 0.982 11 Q CA 1.612 57.362 55.803 -0.088 0.000 0.850 11 Q CB -0.399 28.283 28.738 -0.093 0.000 0.901 11 Q HN 0.623 nan 8.270 nan 0.000 0.422 12 A N 0.692 123.488 122.820 -0.041 0.000 1.877 12 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 12 A C 1.785 179.363 177.584 -0.010 0.000 1.186 12 A CA 1.929 53.953 52.037 -0.020 0.000 0.620 12 A CB -0.810 18.183 19.000 -0.012 0.000 0.822 12 A HN 0.452 nan 8.150 nan 0.000 0.443 13 D N -1.154 119.242 120.400 -0.006 0.000 2.123 13 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 13 D C 1.891 178.193 176.300 0.004 0.000 0.992 13 D CA 1.904 55.907 54.000 0.005 0.000 0.833 13 D CB -0.198 40.612 40.800 0.016 0.000 0.954 13 D HN 0.342 nan 8.370 nan 0.000 0.455 14 T N -0.555 113.999 114.554 -0.001 0.000 2.833 14 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 14 T C 1.803 176.502 174.700 -0.001 0.000 1.054 14 T CA 0.853 62.953 62.100 0.001 0.000 1.135 14 T CB -0.088 68.777 68.868 -0.004 0.000 0.869 14 T HN 0.176 nan 8.240 nan 0.000 0.466 15 R N 0.028 120.525 120.500 -0.005 0.000 2.317 15 R HA 0.214 4.554 4.340 -0.000 0.000 0.208 15 R C 1.468 177.766 176.300 -0.002 0.000 0.914 15 R CA 0.363 56.461 56.100 -0.005 0.000 1.060 15 R CB 0.250 30.545 30.300 -0.009 0.000 1.015 15 R HN 0.419 nan 8.270 nan 0.000 0.498 16 G N 2.107 110.907 108.800 0.000 0.000 2.273 16 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.280 16 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.280 16 G C -0.295 174.606 174.900 0.001 0.000 1.047 16 G CA 0.438 45.539 45.100 0.002 0.000 0.869 16 G HN 0.388 nan 8.290 nan 0.000 0.502 17 E N -1.375 118.825 120.200 -0.000 0.000 2.281 17 E HA 0.708 5.058 4.350 -0.000 0.000 0.262 17 E C 0.211 176.812 176.600 0.001 0.000 0.933 17 E CA -1.062 55.338 56.400 -0.000 0.000 0.809 17 E CB 1.147 30.845 29.700 -0.003 0.000 1.242 17 E HN 0.253 nan 8.360 nan 0.000 0.418 18 M N 1.834 121.435 119.600 0.002 0.000 2.367 18 M HA 0.252 4.732 4.480 -0.000 0.000 0.339 18 M C -0.900 175.402 176.300 0.004 0.000 1.177 18 M CA -0.744 54.558 55.300 0.004 0.000 1.068 18 M CB 0.788 33.391 32.600 0.005 0.000 1.602 18 M HN 0.329 nan 8.290 nan 0.000 0.457 19 L N 2.491 123.718 121.223 0.007 0.000 2.525 19 L HA 0.050 4.390 4.340 -0.000 0.000 0.278 19 L C 0.441 177.314 176.870 0.005 0.000 1.218 19 L CA 0.608 55.452 54.840 0.006 0.000 0.878 19 L CB 0.453 42.521 42.059 0.015 0.000 1.127 19 L HN 0.820 nan 8.230 nan 0.000 0.492 20 S N 0.690 116.391 115.700 0.001 0.000 2.608 20 S HA 0.124 4.594 4.470 -0.000 0.000 0.261 20 S C 1.334 175.935 174.600 0.003 0.000 1.314 20 S CA -0.041 58.159 58.200 -0.000 0.000 0.992 20 S CB 0.781 63.978 63.200 -0.004 0.000 0.935 20 S HN 0.757 nan 8.310 nan 0.000 0.564 21 T N -0.870 113.686 114.554 0.002 0.000 2.867 21 T HA 0.011 4.360 4.350 -0.000 0.000 0.268 21 T C 1.946 176.648 174.700 0.002 0.000 1.057 21 T CA 0.865 62.968 62.100 0.004 0.000 1.136 21 T CB -0.897 67.972 68.868 0.003 0.000 0.874 21 T HN 0.846 nan 8.240 nan 0.000 0.466 22 A N 1.960 124.779 122.820 -0.001 0.000 1.873 22 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 22 A C 2.483 180.063 177.584 -0.007 0.000 1.186 22 A CA 1.389 53.423 52.037 -0.005 0.000 0.616 22 A CB -0.778 18.218 19.000 -0.007 0.000 0.823 22 A HN 0.578 nan 8.150 nan 0.000 0.442 23 Q N -0.447 119.348 119.800 -0.008 0.000 2.096 23 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 23 Q C 2.008 178.005 176.000 -0.004 0.000 0.982 23 Q CA 1.566 57.362 55.803 -0.012 0.000 0.850 23 Q CB -0.353 28.378 28.738 -0.011 0.000 0.901 23 Q HN 0.729 nan 8.270 nan 0.000 0.422 24 I N 0.913 121.489 120.570 0.009 0.000 2.394 24 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 24 I C 1.434 177.563 176.117 0.021 0.000 1.136 24 I CA 0.798 62.113 61.300 0.026 0.000 1.425 24 I CB -0.265 37.752 38.000 0.029 0.000 1.079 24 I HN 0.162 nan 8.210 nan 0.000 0.425 25 D N 1.203 121.608 120.400 0.008 0.000 2.144 25 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 25 D C 2.279 178.577 176.300 -0.004 0.000 0.978 25 D CA 1.397 55.400 54.000 0.005 0.000 0.833 25 D CB 0.001 40.801 40.800 0.001 0.000 0.961 25 D HN 0.304 nan 8.370 nan 0.000 0.470 26 A N 0.843 123.654 122.820 -0.015 0.000 1.877 26 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 26 A C 2.349 179.904 177.584 -0.049 0.000 1.186 26 A CA 0.804 52.822 52.037 -0.032 0.000 0.620 26 A CB -0.797 18.178 19.000 -0.041 0.000 0.822 26 A HN 0.205 nan 8.150 nan 0.000 0.443 27 L N -0.603 120.591 121.223 -0.048 0.000 2.265 27 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 27 L C 2.752 179.621 176.870 -0.001 0.000 1.117 27 L CA 1.084 55.877 54.840 -0.079 0.000 0.782 27 L CB -0.311 41.740 42.059 -0.012 0.000 0.914 27 L HN 0.390 nan 8.230 nan 0.000 0.441 28 S N -0.653 115.059 115.700 0.020 0.000 2.357 28 S HA -0.218 4.252 4.470 -0.000 0.000 0.221 28 S C 1.932 176.543 174.600 0.018 0.000 1.031 28 S CA 1.098 59.320 58.200 0.036 0.000 0.982 28 S CB -0.016 63.201 63.200 0.028 0.000 0.853 28 S HN 0.434 nan 8.310 nan 0.000 0.458 29 Q N 0.280 120.079 119.800 -0.002 0.000 2.226 29 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 29 Q C 2.066 178.058 176.000 -0.013 0.000 0.975 29 Q CA 1.518 57.317 55.803 -0.007 0.000 0.866 29 Q CB -0.151 28.579 28.738 -0.014 0.000 0.915 29 Q HN 0.708 nan 8.270 nan 0.000 0.440 30 M N -1.237 118.344 119.600 -0.032 0.000 2.099 30 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 30 M C 1.736 178.032 176.300 -0.007 0.000 1.067 30 M CA 1.548 56.817 55.300 -0.051 0.000 1.124 30 M CB -0.306 32.210 32.600 -0.140 0.000 1.353 30 M HN -0.011 nan 8.290 nan 0.000 0.410 31 V N 1.523 121.460 119.914 0.039 0.000 2.407 31 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 31 V C 2.904 179.025 176.094 0.044 0.000 1.055 31 V CA 1.870 64.220 62.300 0.083 0.000 1.049 31 V CB -1.686 30.211 31.823 0.124 0.000 0.662 31 V HN 0.722 nan 8.190 nan 0.000 0.455 32 A N -0.332 122.505 122.820 0.029 0.000 1.940 32 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 32 A C 1.906 179.499 177.584 0.016 0.000 1.176 32 A CA 1.661 53.710 52.037 0.020 0.000 0.631 32 A CB -0.302 18.706 19.000 0.014 0.000 0.814 32 A HN 0.650 nan 8.150 nan 0.000 0.446 33 E N 0.242 120.449 120.200 0.012 0.000 2.437 33 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 33 E C 1.413 178.022 176.600 0.014 0.000 1.029 33 E CA 0.436 56.843 56.400 0.011 0.000 0.948 33 E CB 0.108 29.812 29.700 0.006 0.000 1.082 33 E HN 0.764 nan 8.360 nan 0.000 0.456 34 S N 0.539 116.249 115.700 0.017 0.000 2.399 34 S HA -0.204 4.266 4.470 -0.000 0.000 0.231 34 S C 1.622 176.235 174.600 0.022 0.000 1.022 34 S CA 1.080 59.289 58.200 0.016 0.000 0.983 34 S CB -0.361 62.852 63.200 0.020 0.000 0.803 34 S HN 0.300 nan 8.310 nan 0.000 0.480 35 N N 1.705 120.420 118.700 0.025 0.000 2.149 35 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 35 N C 1.837 177.369 175.510 0.036 0.000 1.019 35 N CA 1.392 54.460 53.050 0.031 0.000 0.857 35 N CB -0.160 38.343 38.487 0.027 0.000 0.997 35 N HN 0.510 nan 8.380 nan 0.000 0.426 36 K N 0.755 121.174 120.400 0.032 0.000 2.057 36 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 36 K C 2.106 178.735 176.600 0.048 0.000 1.050 36 K CA 0.761 57.070 56.287 0.036 0.000 0.935 36 K CB -0.111 32.406 32.500 0.029 0.000 0.715 36 K HN 0.178 nan 8.250 nan 0.000 0.439 37 R N 1.399 121.926 120.500 0.045 0.000 2.096 37 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 37 R C 2.109 178.459 176.300 0.083 0.000 1.127 37 R CA 0.990 57.125 56.100 0.059 0.000 0.968 37 R CB -0.130 30.190 30.300 0.033 0.000 0.861 37 R HN 0.133 nan 8.270 nan 0.000 0.440 38 L N 0.376 121.644 121.223 0.075 0.000 2.217 38 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 38 L C 1.810 178.741 176.870 0.101 0.000 1.107 38 L CA 0.821 55.726 54.840 0.108 0.000 0.783 38 L CB -0.364 41.750 42.059 0.093 0.000 0.919 38 L HN 0.212 nan 8.230 nan 0.000 0.442 39 D N -0.061 120.385 120.400 0.076 0.000 2.123 39 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 39 D C 2.286 178.631 176.300 0.074 0.000 0.976 39 D CA 1.676 55.716 54.000 0.066 0.000 0.831 39 D CB 0.034 40.865 40.800 0.051 0.000 0.974 39 D HN 0.288 nan 8.370 nan 0.000 0.469 40 V N -0.757 119.207 119.914 0.083 0.000 2.407 40 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 40 V C 2.363 178.522 176.094 0.108 0.000 1.055 40 V CA 1.162 63.519 62.300 0.094 0.000 1.049 40 V CB -0.938 30.948 31.823 0.104 0.000 0.662 40 V HN -0.019 nan 8.190 nan 0.000 0.455 41 V N 1.727 121.718 119.914 0.127 0.000 2.358 41 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 41 V C 2.677 178.829 176.094 0.097 0.000 1.047 41 V CA 2.583 64.966 62.300 0.137 0.000 1.035 41 V CB -1.205 30.748 31.823 0.218 0.000 0.658 41 V HN 0.717 nan 8.190 nan 0.000 0.452 42 N N 0.351 119.106 118.700 0.091 0.000 2.166 42 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 42 N C 1.960 177.501 175.510 0.052 0.000 1.019 42 N CA 1.573 54.661 53.050 0.064 0.000 0.856 42 N CB -0.160 38.364 38.487 0.062 0.000 0.993 42 N HN 0.366 nan 8.380 nan 0.000 0.426 43 R N -0.321 120.213 120.500 0.057 0.000 2.075 43 R HA 0.076 4.416 4.340 -0.000 0.000 0.232 43 R C 2.195 178.526 176.300 0.051 0.000 1.126 43 R CA 1.273 57.403 56.100 0.049 0.000 0.963 43 R CB -0.257 30.073 30.300 0.050 0.000 0.858 43 R HN 0.315 nan 8.270 nan 0.000 0.435 44 I N -0.034 120.577 120.570 0.067 0.000 2.252 44 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 44 I C 2.004 178.150 176.117 0.049 0.000 1.102 44 I CA 1.303 62.647 61.300 0.074 0.000 1.385 44 I CB -0.276 37.791 38.000 0.111 0.000 1.064 44 I HN 0.161 nan 8.210 nan 0.000 0.414 45 T N -0.248 114.328 114.554 0.037 0.000 2.788 45 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 45 T C 1.988 176.695 174.700 0.013 0.000 1.044 45 T CA 1.583 63.691 62.100 0.014 0.000 1.139 45 T CB -0.150 68.722 68.868 0.006 0.000 0.867 45 T HN 0.232 nan 8.240 nan 0.000 0.454 46 S N 1.528 117.240 115.700 0.020 0.000 2.515 46 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 46 S C 1.186 175.796 174.600 0.015 0.000 0.987 46 S CA 0.584 58.794 58.200 0.016 0.000 0.936 46 S CB -0.192 63.020 63.200 0.020 0.000 0.766 46 S HN 0.542 nan 8.310 nan 0.000 0.528 47 N N 0.213 118.925 118.700 0.019 0.000 2.291 47 N HA 0.409 5.149 4.740 -0.000 0.000 0.244 47 N C 1.111 176.631 175.510 0.017 0.000 1.216 47 N CA 0.298 53.358 53.050 0.017 0.000 0.879 47 N CB 0.433 38.932 38.487 0.019 0.000 1.167 47 N HN 0.212 nan 8.380 nan 0.000 0.515 48 A N 0.793 123.621 122.820 0.015 0.000 1.859 48 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 48 A C 2.256 179.846 177.584 0.011 0.000 1.198 48 A CA 2.390 54.434 52.037 0.013 0.000 0.629 48 A CB -1.006 17.993 19.000 -0.002 0.000 0.830 48 A HN 0.412 nan 8.150 nan 0.000 0.446 49 S N -0.815 114.889 115.700 0.008 0.000 2.400 49 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 49 S C 1.768 176.373 174.600 0.008 0.000 1.025 49 S CA 1.955 60.160 58.200 0.009 0.000 0.993 49 S CB -1.249 61.955 63.200 0.008 0.000 0.808 49 S HN 0.579 nan 8.310 nan 0.000 0.478 50 T N 2.455 117.013 114.554 0.007 0.000 2.857 50 T HA 0.206 4.556 4.350 -0.000 0.000 0.266 50 T C 1.748 176.447 174.700 -0.002 0.000 1.048 50 T CA 1.098 63.200 62.100 0.003 0.000 1.139 50 T CB -0.401 68.469 68.868 0.003 0.000 0.874 50 T HN 0.372 nan 8.240 nan 0.000 0.455 51 I N 0.683 121.255 120.570 0.003 0.000 2.202 51 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 51 I C 2.465 178.577 176.117 -0.008 0.000 1.091 51 I CA 0.851 62.150 61.300 -0.002 0.000 1.368 51 I CB -0.316 37.695 38.000 0.020 0.000 1.058 51 I HN 0.077 nan 8.210 nan 0.000 0.410 52 V N 0.706 120.623 119.914 0.004 0.000 2.270 52 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 52 V C 2.690 178.775 176.094 -0.016 0.000 1.043 52 V CA 2.219 64.519 62.300 -0.001 0.000 1.014 52 V CB -0.686 31.146 31.823 0.014 0.000 0.645 52 V HN 0.601 nan 8.190 nan 0.000 0.447 53 S N 0.341 116.039 115.700 -0.003 0.000 2.368 53 S HA -0.278 4.192 4.470 -0.000 0.000 0.225 53 S C 1.723 176.313 174.600 -0.017 0.000 1.030 53 S CA 2.202 60.404 58.200 0.004 0.000 0.999 53 S CB -0.980 62.230 63.200 0.016 0.000 0.844 53 S HN 0.716 nan 8.310 nan 0.000 0.459 54 N N 1.664 120.350 118.700 -0.024 0.000 2.188 54 N HA 0.077 4.817 4.740 -0.000 0.000 0.184 54 N C 2.036 177.504 175.510 -0.070 0.000 1.018 54 N CA 0.860 53.889 53.050 -0.035 0.000 0.858 54 N CB -0.342 38.127 38.487 -0.029 0.000 0.989 54 N HN 0.619 nan 8.380 nan 0.000 0.426 55 A N 1.165 123.934 122.820 -0.084 0.000 1.930 55 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 55 A C 2.295 179.747 177.584 -0.220 0.000 1.175 55 A CA 1.495 53.458 52.037 -0.123 0.000 0.627 55 A CB -0.579 18.363 19.000 -0.097 0.000 0.815 55 A HN 0.333 nan 8.150 nan 0.000 0.443 56 A N -0.193 122.476 122.820 -0.252 0.000 1.873 56 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 56 A C 2.210 179.450 177.584 -0.574 0.000 1.186 56 A CA 1.685 53.396 52.037 -0.544 0.000 0.616 56 A CB -0.506 18.332 19.000 -0.269 0.000 0.823 56 A HN 0.522 nan 8.150 nan 0.000 0.442 57 R N -0.337 120.064 120.500 -0.166 0.000 2.096 57 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 57 R C 2.515 178.784 176.300 -0.051 0.000 1.139 57 R CA 2.016 58.111 56.100 -0.009 0.000 0.952 57 R CB -0.388 29.922 30.300 0.017 0.000 0.854 57 R HN 0.508 nan 8.270 nan 0.000 0.436 58 S N -0.171 115.467 115.700 -0.104 0.000 2.383 58 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 58 S C 1.829 176.360 174.600 -0.115 0.000 1.026 58 S CA 1.055 59.205 58.200 -0.083 0.000 0.981 58 S CB -0.246 62.906 63.200 -0.080 0.000 0.818 58 S HN 0.371 nan 8.310 nan 0.000 0.472 59 L N 0.737 121.812 121.223 -0.247 0.000 2.027 59 L HA 0.115 4.455 4.340 -0.000 0.000 0.206 59 L C 1.773 178.570 176.870 -0.121 0.000 1.074 59 L CA 1.996 56.681 54.840 -0.257 0.000 0.745 59 L CB -0.984 40.804 42.059 -0.451 0.000 0.898 59 L HN 0.305 nan 8.230 nan 0.000 0.433 60 F N 0.186 120.135 119.950 -0.001 0.000 2.293 60 F HA 0.020 4.547 4.527 -0.000 0.000 0.300 60 F C 2.509 178.310 175.800 0.001 0.000 1.086 60 F CA 0.642 58.643 58.000 0.002 0.000 1.375 60 F CB -1.621 37.383 39.000 0.008 0.000 1.045 60 F HN 0.231 nan 8.300 nan 0.000 0.516 61 A N -0.572 122.335 122.820 0.145 0.000 1.970 61 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 61 A C 2.146 179.762 177.584 0.053 0.000 1.170 61 A CA 1.257 53.345 52.037 0.085 0.000 0.645 61 A CB -0.578 18.452 19.000 0.051 0.000 0.816 61 A HN 0.369 nan 8.150 nan 0.000 0.447 62 E N -0.520 119.702 120.200 0.036 0.000 2.230 62 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 62 E C 0.288 176.907 176.600 0.032 0.000 0.987 62 E CA 0.407 56.819 56.400 0.019 0.000 0.841 62 E CB 0.097 29.795 29.700 -0.004 0.000 0.783 62 E HN 0.641 nan 8.360 nan 0.000 0.481 63 Q N 0.357 120.193 119.800 0.061 0.000 3.064 63 Q HA 0.163 4.503 4.340 -0.000 0.000 0.258 63 Q C -2.180 173.880 176.000 0.099 0.000 0.972 63 Q CA -1.572 54.272 55.803 0.068 0.000 0.761 63 Q CB 1.662 30.441 28.738 0.068 0.000 1.281 63 Q HN 0.174 nan 8.270 nan 0.000 0.455 64 P HA -0.233 nan 4.420 nan 0.000 0.226 64 P C 1.234 178.549 177.300 0.025 0.000 1.153 64 P CA 1.104 64.237 63.100 0.055 0.000 0.777 64 P CB 0.311 32.030 31.700 0.032 0.000 0.794 65 Q N 0.267 120.080 119.800 0.022 0.000 2.291 65 Q HA -0.108 4.231 4.340 -0.000 0.000 0.206 65 Q C 2.047 178.049 176.000 0.003 0.000 0.976 65 Q CA 1.133 56.937 55.803 0.001 0.000 0.875 65 Q CB -1.328 27.412 28.738 0.002 0.000 0.927 65 Q HN 0.303 nan 8.270 nan 0.000 0.450 66 L N 0.924 122.168 121.223 0.036 0.000 2.083 66 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 66 L C 2.351 179.202 176.870 -0.032 0.000 1.083 66 L CA 1.296 56.159 54.840 0.038 0.000 0.752 66 L CB -0.401 41.745 42.059 0.145 0.000 0.899 66 L HN 0.291 nan 8.230 nan 0.000 0.433 67 I N -3.223 117.302 120.570 -0.076 0.000 3.928 67 I HA 0.351 4.521 4.170 -0.000 0.000 0.335 67 I C 0.891 176.986 176.117 -0.036 0.000 1.325 67 I CA -0.471 60.766 61.300 -0.106 0.000 1.107 67 I CB -0.155 37.704 38.000 -0.235 0.000 1.014 67 I HN -0.060 nan 8.210 nan 0.000 0.400 68 A N 1.928 124.704 122.820 -0.074 0.000 2.322 68 A HA 0.627 4.947 4.320 -0.000 0.000 0.269 68 A C -2.389 174.985 177.584 -0.350 0.000 1.094 68 A CA -1.428 50.516 52.037 -0.155 0.000 0.807 68 A CB -0.307 18.625 19.000 -0.114 0.000 1.047 68 A HN 0.072 nan 8.150 nan 0.000 0.487 69 P HA 0.186 nan 4.420 nan 0.000 0.263 69 P C 1.075 178.058 177.300 -0.527 0.000 1.175 69 P CA 2.157 64.550 63.100 -1.179 0.000 0.761 69 P CB 0.514 31.728 31.700 -0.810 0.000 0.794 70 G N 1.701 110.295 108.800 -0.344 0.000 2.241 70 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.244 70 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.244 70 G C 0.713 175.615 174.900 0.003 0.000 0.998 70 G CA -0.078 44.982 45.100 -0.067 0.000 0.621 70 G HN 0.887 nan 8.290 nan 0.000 0.519 74 Y N 2.638 122.873 120.300 -0.108 0.000 2.309 74 Y HA 0.481 5.031 4.550 -0.000 0.000 0.327 74 Y C 0.629 176.489 175.900 -0.067 0.000 1.172 74 Y CA 1.113 59.153 58.100 -0.099 0.000 1.280 74 Y CB 0.725 39.140 38.460 -0.074 0.000 1.234 74 Y HN 1.347 nan 8.280 nan 0.000 0.512 75 T N 1.166 115.192 114.554 -0.881 0.000 0.541 75 T HA -0.158 4.191 4.350 -0.000 0.000 0.774 75 T C 0.365 174.877 174.700 -0.312 0.000 0.992 75 T CA -0.037 61.661 62.100 -0.671 0.000 4.077 75 T CB -1.658 66.926 68.868 -0.474 0.000 2.303 75 T HN 0.779 nan 8.240 nan 0.000 0.398 76 S N 1.341 116.905 115.700 -0.227 0.000 2.370 76 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 76 S C 2.035 176.581 174.600 -0.091 0.000 1.033 76 S CA 1.354 59.476 58.200 -0.130 0.000 1.011 76 S CB -0.408 62.734 63.200 -0.096 0.000 0.852 76 S HN 0.762 nan 8.310 nan 0.000 0.457 77 R N 1.123 121.569 120.500 -0.090 0.000 2.083 77 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 77 R C 2.393 178.671 176.300 -0.037 0.000 1.137 77 R CA 1.323 57.391 56.100 -0.053 0.000 0.951 77 R CB -0.135 30.136 30.300 -0.049 0.000 0.851 77 R HN 0.337 nan 8.270 nan 0.000 0.434 78 R N -0.420 120.046 120.500 -0.056 0.000 2.115 78 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 78 R C 2.227 178.518 176.300 -0.014 0.000 1.100 78 R CA 1.195 57.280 56.100 -0.025 0.000 0.980 78 R CB -0.283 30.000 30.300 -0.029 0.000 0.875 78 R HN 0.194 nan 8.270 nan 0.000 0.445 79 M N 1.007 120.576 119.600 -0.050 0.000 2.099 79 M HA -0.022 4.458 4.480 -0.000 0.000 0.262 79 M C 2.127 178.442 176.300 0.026 0.000 1.067 79 M CA 1.697 56.977 55.300 -0.033 0.000 1.124 79 M CB -0.455 32.091 32.600 -0.089 0.000 1.353 79 M HN 0.077 nan 8.290 nan 0.000 0.410 80 A N -0.155 122.670 122.820 0.008 0.000 1.940 80 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 80 A C 2.376 179.985 177.584 0.042 0.000 1.176 80 A CA 2.170 54.222 52.037 0.024 0.000 0.631 80 A CB -1.450 17.554 19.000 0.007 0.000 0.814 80 A HN 0.672 nan 8.150 nan 0.000 0.446 81 A N -1.319 121.526 122.820 0.041 0.000 1.930 81 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 81 A C 2.373 180.009 177.584 0.087 0.000 1.175 81 A CA 1.560 53.633 52.037 0.060 0.000 0.627 81 A CB -1.326 17.708 19.000 0.058 0.000 0.815 81 A HN 0.765 nan 8.150 nan 0.000 0.443 82 C N -0.417 118.941 119.300 0.096 0.000 2.432 82 C HA -0.022 4.438 4.460 -0.000 0.000 0.277 82 C C 2.620 177.687 174.990 0.127 0.000 1.249 82 C CA 1.182 60.277 59.018 0.127 0.000 1.725 82 C CB -1.540 26.308 27.740 0.180 0.000 2.028 82 C HN 0.586 nan 8.230 nan 0.000 0.477 83 L N 0.613 121.913 121.223 0.128 0.000 2.083 83 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 83 L C 2.995 179.910 176.870 0.074 0.000 1.083 83 L CA 1.798 56.699 54.840 0.102 0.000 0.752 83 L CB -0.872 41.246 42.059 0.098 0.000 0.899 83 L HN 0.404 nan 8.230 nan 0.000 0.433 84 R N 0.437 120.980 120.500 0.071 0.000 2.081 84 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 84 R C 1.760 178.104 176.300 0.074 0.000 1.131 84 R CA 2.068 58.205 56.100 0.061 0.000 0.960 84 R CB -0.196 30.139 30.300 0.057 0.000 0.856 84 R HN 0.298 nan 8.270 nan 0.000 0.436 85 D N 0.221 120.680 120.400 0.098 0.000 2.144 85 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 85 D C 1.933 178.298 176.300 0.108 0.000 0.984 85 D CA 1.345 55.419 54.000 0.124 0.000 0.834 85 D CB -0.085 40.826 40.800 0.186 0.000 0.955 85 D HN 0.310 nan 8.370 nan 0.000 0.465 86 M N -0.067 119.584 119.600 0.086 0.000 2.175 86 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 86 M C 2.160 178.495 176.300 0.060 0.000 1.063 86 M CA 1.039 56.381 55.300 0.070 0.000 1.119 86 M CB -0.120 32.506 32.600 0.043 0.000 1.377 86 M HN 0.005 nan 8.290 nan 0.000 0.415 87 E N 1.079 121.305 120.200 0.044 0.000 2.072 87 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 87 E C 1.881 178.479 176.600 -0.003 0.000 0.985 87 E CA 1.046 57.456 56.400 0.016 0.000 0.801 87 E CB 0.031 29.738 29.700 0.011 0.000 0.750 87 E HN 0.473 nan 8.360 nan 0.000 0.452 88 I N 0.747 121.338 120.570 0.034 0.000 2.179 88 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 88 I C 2.359 178.545 176.117 0.114 0.000 1.088 88 I CA 0.996 62.337 61.300 0.068 0.000 1.357 88 I CB -0.178 37.900 38.000 0.131 0.000 1.051 88 I HN 0.208 nan 8.210 nan 0.000 0.409 89 I N 0.077 120.707 120.570 0.100 0.000 2.226 89 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 89 I C 2.496 178.618 176.117 0.008 0.000 1.100 89 I CA 1.126 62.477 61.300 0.084 0.000 1.374 89 I CB -0.249 37.807 38.000 0.093 0.000 1.057 89 I HN 0.237 nan 8.210 nan 0.000 0.413 90 L N 1.112 122.339 121.223 0.007 0.000 2.046 90 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 90 L C 2.626 179.397 176.870 -0.165 0.000 1.077 90 L CA 1.773 56.598 54.840 -0.025 0.000 0.747 90 L CB -0.657 41.433 42.059 0.052 0.000 0.896 90 L HN 0.099 nan 8.230 nan 0.000 0.432 91 R N -1.913 118.441 120.500 -0.243 0.000 2.083 91 R HA -0.236 4.104 4.340 -0.000 0.000 0.237 91 R C 2.266 178.026 176.300 -0.901 0.000 1.137 91 R CA 2.054 57.826 56.100 -0.546 0.000 0.951 91 R CB -0.598 29.345 30.300 -0.595 0.000 0.851 91 R HN 0.408 nan 8.270 nan 0.000 0.434 92 Y N -0.292 119.672 120.300 -0.561 0.000 2.352 92 Y HA -0.127 4.423 4.550 -0.000 0.000 0.292 92 Y C 2.176 177.889 175.900 -0.311 0.000 1.136 92 Y CA 1.032 58.870 58.100 -0.437 0.000 1.227 92 Y CB 0.012 38.356 38.460 -0.195 0.000 0.991 92 Y HN -0.072 nan 8.280 nan 0.000 0.545 93 V N -0.469 119.318 119.914 -0.211 0.000 2.379 93 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 93 V C 2.441 178.399 176.094 -0.226 0.000 1.044 93 V CA 2.319 64.436 62.300 -0.304 0.000 1.036 93 V CB -1.057 30.410 31.823 -0.593 0.000 0.664 93 V HN 0.606 nan 8.190 nan 0.000 0.453 94 T N -2.634 111.805 114.554 -0.191 0.000 2.915 94 T HA -0.214 4.135 4.350 -0.000 0.000 0.269 94 T C 1.849 176.597 174.700 0.079 0.000 1.071 94 T CA 1.339 63.407 62.100 -0.053 0.000 1.132 94 T CB -0.461 68.370 68.868 -0.061 0.000 0.878 94 T HN 0.388 nan 8.240 nan 0.000 0.479 95 Y N 2.005 122.252 120.300 -0.088 0.000 2.200 95 Y HA 0.329 4.879 4.550 -0.000 0.000 0.290 95 Y C 3.058 178.955 175.900 -0.006 0.000 1.137 95 Y CA -0.160 57.910 58.100 -0.049 0.000 1.163 95 Y CB -1.378 37.030 38.460 -0.086 0.000 0.988 95 Y HN 0.371 nan 8.280 nan 0.000 0.518 96 A N -0.426 122.392 122.820 -0.004 0.000 1.930 96 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 96 A C 2.468 179.904 177.584 -0.247 0.000 1.175 96 A CA 1.821 53.677 52.037 -0.302 0.000 0.627 96 A CB -1.069 17.406 19.000 -0.875 0.000 0.815 96 A HN 0.216 nan 8.150 nan 0.000 0.443 97 V N -1.244 118.619 119.914 -0.086 0.000 2.358 97 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 97 V C 2.255 178.453 176.094 0.173 0.000 1.047 97 V CA 1.978 64.374 62.300 0.161 0.000 1.035 97 V CB -1.025 30.920 31.823 0.204 0.000 0.658 97 V HN 0.610 nan 8.190 nan 0.000 0.452 98 F N 1.731 121.712 119.950 0.050 0.000 2.075 98 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 98 F C 2.297 178.133 175.800 0.059 0.000 1.113 98 F CA 1.700 59.736 58.000 0.060 0.000 1.218 98 F CB -0.484 38.554 39.000 0.063 0.000 0.984 98 F HN 0.069 nan 8.300 nan 0.000 0.472 99 A N -0.261 122.655 122.820 0.160 0.000 2.014 99 A HA 0.218 4.538 4.320 -0.000 0.000 0.218 99 A C 1.883 179.477 177.584 0.017 0.000 1.163 99 A CA 1.060 53.138 52.037 0.067 0.000 0.652 99 A CB -1.485 17.596 19.000 0.135 0.000 0.808 99 A HN 1.142 nan 8.150 nan 0.000 0.449 100 G N -1.042 107.780 108.800 0.037 0.000 2.182 100 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.248 100 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.248 100 G C -0.268 174.686 174.900 0.089 0.000 1.042 100 G CA 0.653 45.788 45.100 0.059 0.000 0.775 100 G HN 0.870 nan 8.290 nan 0.000 0.501 101 D N -2.279 118.175 120.400 0.090 0.000 2.769 101 D HA 0.650 5.290 4.640 -0.000 0.000 0.219 101 D C 0.724 177.040 176.300 0.027 0.000 1.245 101 D CA 0.412 54.478 54.000 0.111 0.000 0.801 101 D CB 0.507 41.379 40.800 0.120 0.000 1.598 101 D HN 0.558 nan 8.370 nan 0.000 0.485 102 A N 1.555 124.434 122.820 0.098 0.000 2.169 102 A HA 0.070 4.389 4.320 -0.000 0.000 0.212 102 A C 1.961 179.570 177.584 0.041 0.000 1.153 102 A CA 1.209 53.259 52.037 0.021 0.000 0.756 102 A CB -0.610 18.503 19.000 0.189 0.000 0.813 102 A HN 0.602 nan 8.150 nan 0.000 0.471 103 S N -0.006 115.753 115.700 0.098 0.000 2.381 103 S HA -0.239 4.230 4.470 -0.000 0.000 0.230 103 S C 1.798 176.420 174.600 0.036 0.000 1.052 103 S CA 1.689 59.948 58.200 0.099 0.000 1.068 103 S CB -1.249 62.062 63.200 0.186 0.000 0.918 103 S HN 0.613 nan 8.310 nan 0.000 0.448 104 V N 1.244 121.184 119.914 0.044 0.000 2.407 104 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 104 V C 2.335 178.470 176.094 0.068 0.000 1.055 104 V CA 1.994 64.338 62.300 0.074 0.000 1.049 104 V CB -0.470 31.438 31.823 0.141 0.000 0.662 104 V HN 0.584 nan 8.190 nan 0.000 0.455 105 L N 0.040 121.279 121.223 0.026 0.000 2.072 105 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 105 L C 2.474 179.280 176.870 -0.106 0.000 1.079 105 L CA 1.939 56.753 54.840 -0.043 0.000 0.752 105 L CB -0.808 41.218 42.059 -0.055 0.000 0.906 105 L HN 0.319 nan 8.230 nan 0.000 0.436 106 E N 0.118 120.289 120.200 -0.048 0.000 2.031 106 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 106 E C 1.831 178.387 176.600 -0.073 0.000 0.994 106 E CA 1.609 57.984 56.400 -0.042 0.000 0.800 106 E CB -0.331 29.372 29.700 0.006 0.000 0.752 106 E HN 0.592 nan 8.360 nan 0.000 0.447 107 D N 0.384 120.745 120.400 -0.066 0.000 2.097 107 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 107 D C 1.866 178.095 176.300 -0.119 0.000 0.984 107 D CA 1.006 54.961 54.000 -0.075 0.000 0.826 107 D CB -0.177 40.587 40.800 -0.059 0.000 0.973 107 D HN 0.114 nan 8.370 nan 0.000 0.460 108 R N -0.856 119.540 120.500 -0.174 0.000 2.312 108 R HA 0.222 4.562 4.340 -0.000 0.000 0.205 108 R C 1.395 177.388 176.300 -0.512 0.000 0.904 108 R CA -0.006 55.940 56.100 -0.257 0.000 1.052 108 R CB 0.403 30.623 30.300 -0.134 0.000 1.014 108 R HN 0.205 nan 8.270 nan 0.000 0.503 109 C N -0.624 118.365 119.300 -0.518 0.000 2.726 109 C HA 0.252 4.712 4.460 -0.000 0.000 0.380 109 C C 2.109 176.942 174.990 -0.261 0.000 1.691 109 C CA -0.185 58.520 59.018 -0.522 0.000 2.388 109 C CB -0.393 26.925 27.740 -0.705 0.000 2.227 109 C HN 0.324 nan 8.230 nan 0.000 0.647 110 L N 1.761 122.872 121.223 -0.187 0.000 2.141 110 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 110 L C 0.714 177.527 176.870 -0.096 0.000 1.094 110 L CA 0.814 55.590 54.840 -0.106 0.000 0.763 110 L CB -1.011 41.015 42.059 -0.056 0.000 0.908 110 L HN 0.449 nan 8.230 nan 0.000 0.437 111 N N 1.391 120.031 118.700 -0.099 0.000 2.374 111 N HA 0.012 4.752 4.740 -0.000 0.000 0.269 111 N C 0.999 176.457 175.510 -0.086 0.000 1.310 111 N CA 1.173 54.176 53.050 -0.077 0.000 0.877 111 N CB 0.463 38.908 38.487 -0.071 0.000 1.096 111 N HN 0.374 nan 8.380 nan 0.000 0.484 112 G N 2.752 111.511 108.800 -0.069 0.000 2.160 112 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 112 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 112 G C 0.719 175.549 174.900 -0.116 0.000 1.008 112 G CA 0.360 45.415 45.100 -0.075 0.000 0.724 112 G HN 0.551 nan 8.290 nan 0.000 0.514 113 L N -0.143 120.999 121.223 -0.136 0.000 2.127 113 L HA 0.334 4.674 4.340 -0.000 0.000 0.203 113 L C 2.766 179.517 176.870 -0.199 0.000 1.080 113 L CA 2.233 56.924 54.840 -0.248 0.000 0.768 113 L CB -0.637 41.294 42.059 -0.214 0.000 0.924 113 L HN 0.382 nan 8.230 nan 0.000 0.444 114 R N -0.025 120.451 120.500 -0.039 0.000 2.103 114 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 114 R C 2.084 178.409 176.300 0.042 0.000 1.132 114 R CA 2.038 58.169 56.100 0.052 0.000 0.925 114 R CB -0.473 29.852 30.300 0.042 0.000 0.842 114 R HN 0.512 nan 8.270 nan 0.000 0.430 115 E N -0.130 120.069 120.200 -0.001 0.000 2.118 115 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 115 E C 1.883 178.478 176.600 -0.008 0.000 0.992 115 E CA 1.685 58.086 56.400 0.001 0.000 0.804 115 E CB -0.684 29.008 29.700 -0.013 0.000 0.741 115 E HN 0.308 nan 8.360 nan 0.000 0.458 116 T N 0.913 115.422 114.554 -0.074 0.000 2.708 116 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 116 T C 1.641 176.335 174.700 -0.009 0.000 1.037 116 T CA 1.456 63.496 62.100 -0.100 0.000 1.146 116 T CB -0.391 68.335 68.868 -0.237 0.000 0.865 116 T HN 0.159 nan 8.240 nan 0.000 0.435 117 Y N 0.637 120.943 120.300 0.010 0.000 2.242 117 Y HA 0.061 4.611 4.550 -0.000 0.000 0.291 117 Y C 2.141 178.051 175.900 0.016 0.000 1.137 117 Y CA -0.270 57.840 58.100 0.015 0.000 1.181 117 Y CB -0.894 37.577 38.460 0.018 0.000 0.989 117 Y HN 0.095 nan 8.280 nan 0.000 0.527 118 L N -0.245 121.082 121.223 0.173 0.000 2.083 118 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 118 L C 2.381 179.296 176.870 0.075 0.000 1.083 118 L CA 1.888 56.789 54.840 0.101 0.000 0.752 118 L CB -1.289 40.812 42.059 0.070 0.000 0.899 118 L HN 0.143 nan 8.230 nan 0.000 0.433 119 A N -1.073 121.786 122.820 0.064 0.000 1.898 119 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 119 A C 2.239 179.856 177.584 0.056 0.000 1.181 119 A CA 1.618 53.683 52.037 0.046 0.000 0.620 119 A CB -0.666 18.350 19.000 0.028 0.000 0.819 119 A HN 0.435 nan 8.150 nan 0.000 0.442 120 L N -1.641 119.631 121.223 0.083 0.000 2.240 120 L HA 0.115 4.455 4.340 -0.000 0.000 0.211 120 L C 1.840 178.756 176.870 0.077 0.000 1.106 120 L CA 0.793 55.685 54.840 0.087 0.000 0.793 120 L CB -0.220 41.918 42.059 0.131 0.000 0.927 120 L HN 0.610 nan 8.230 nan 0.000 0.446 121 G N -0.522 108.326 108.800 0.081 0.000 2.157 121 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.239 121 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.239 121 G C 0.303 175.230 174.900 0.044 0.000 0.982 121 G CA 0.110 45.244 45.100 0.056 0.000 0.650 121 G HN 0.230 nan 8.290 nan 0.000 0.527 122 T N 2.983 117.572 114.554 0.059 0.000 2.870 122 T HA 0.467 4.817 4.350 -0.000 0.000 0.300 122 T C -2.096 172.557 174.700 -0.079 0.000 0.989 122 T CA -0.327 61.755 62.100 -0.030 0.000 1.139 122 T CB 1.473 70.279 68.868 -0.103 0.000 0.920 122 T HN 0.121 nan 8.240 nan 0.000 0.537 123 P HA 0.197 nan 4.420 nan 0.000 0.271 123 P C 1.163 178.386 177.300 -0.127 0.000 1.380 123 P CA -0.217 62.841 63.100 -0.071 0.000 0.992 123 P CB 0.153 31.829 31.700 -0.040 0.000 1.230 124 G N 3.148 111.895 108.800 -0.089 0.000 2.475 124 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 124 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 124 G C 1.587 176.465 174.900 -0.037 0.000 1.125 124 G CA 1.079 46.139 45.100 -0.066 0.000 0.755 124 G HN 0.520 nan 8.290 nan 0.000 0.565 125 S N 0.079 115.767 115.700 -0.021 0.000 2.423 125 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 125 S C 2.366 176.953 174.600 -0.021 0.000 1.014 125 S CA 1.637 59.832 58.200 -0.008 0.000 0.965 125 S CB -0.248 62.951 63.200 -0.001 0.000 0.785 125 S HN 0.199 nan 8.310 nan 0.000 0.495 126 S N 1.056 116.732 115.700 -0.040 0.000 2.406 126 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 126 S C 1.847 176.414 174.600 -0.055 0.000 1.020 126 S CA 0.963 59.141 58.200 -0.037 0.000 0.965 126 S CB -0.366 62.819 63.200 -0.025 0.000 0.798 126 S HN 0.441 nan 8.310 nan 0.000 0.488 127 V N 2.036 121.895 119.914 -0.092 0.000 2.358 127 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 127 V C 2.627 178.713 176.094 -0.013 0.000 1.047 127 V CA 1.638 63.887 62.300 -0.084 0.000 1.035 127 V CB -1.116 30.611 31.823 -0.160 0.000 0.658 127 V HN 0.526 nan 8.190 nan 0.000 0.452 128 A N -0.206 122.615 122.820 0.002 0.000 1.933 128 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 128 A C 2.382 179.972 177.584 0.011 0.000 1.175 128 A CA 1.961 54.014 52.037 0.028 0.000 0.628 128 A CB -0.604 18.414 19.000 0.030 0.000 0.814 128 A HN 0.342 nan 8.150 nan 0.000 0.444 129 V N -0.127 119.780 119.914 -0.011 0.000 2.343 129 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 129 V C 2.805 178.873 176.094 -0.044 0.000 1.051 129 V CA 1.930 64.214 62.300 -0.026 0.000 1.036 129 V CB -1.396 30.408 31.823 -0.032 0.000 0.654 129 V HN 0.606 nan 8.190 nan 0.000 0.451 130 G N -0.427 108.341 108.800 -0.053 0.000 2.422 130 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 130 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 130 G C 1.656 176.539 174.900 -0.028 0.000 1.146 130 G CA 1.168 46.223 45.100 -0.075 0.000 0.769 130 G HN 0.385 nan 8.290 nan 0.000 0.547 131 V N 1.398 121.326 119.914 0.023 0.000 2.358 131 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 131 V C 3.123 179.240 176.094 0.040 0.000 1.047 131 V CA 1.917 64.275 62.300 0.097 0.000 1.035 131 V CB -0.869 31.043 31.823 0.147 0.000 0.658 131 V HN 0.429 nan 8.190 nan 0.000 0.452 132 G N -0.432 108.368 108.800 -0.001 0.000 2.422 132 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 132 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 132 G C 1.667 176.496 174.900 -0.119 0.000 1.146 132 G CA 0.953 46.022 45.100 -0.053 0.000 0.769 132 G HN 0.432 nan 8.290 nan 0.000 0.547 133 K N -0.298 120.041 120.400 -0.101 0.000 2.057 133 K HA 0.173 4.493 4.320 -0.000 0.000 0.206 133 K C 2.615 179.120 176.600 -0.158 0.000 1.050 133 K CA 0.869 57.086 56.287 -0.117 0.000 0.935 133 K CB -0.199 32.239 32.500 -0.104 0.000 0.715 133 K HN 0.247 nan 8.250 nan 0.000 0.439 134 M N 0.379 119.885 119.600 -0.156 0.000 2.229 134 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 134 M C 2.196 178.180 176.300 -0.528 0.000 1.063 134 M CA 1.422 56.612 55.300 -0.184 0.000 1.114 134 M CB -0.220 32.390 32.600 0.017 0.000 1.387 134 M HN 0.076 nan 8.290 nan 0.000 0.420 135 K N 0.901 120.808 120.400 -0.823 0.000 2.002 135 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 135 K C 1.730 177.999 176.600 -0.551 0.000 1.048 135 K CA 1.596 57.149 56.287 -1.224 0.000 0.930 135 K CB -0.071 31.972 32.500 -0.763 0.000 0.714 135 K HN 0.282 nan 8.250 nan 0.000 0.438 136 E N -0.175 119.832 120.200 -0.321 0.000 2.049 136 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 136 E C 1.966 178.475 176.600 -0.153 0.000 1.007 136 E CA 1.438 57.727 56.400 -0.185 0.000 0.809 136 E CB -0.194 29.427 29.700 -0.132 0.000 0.749 136 E HN 0.507 nan 8.360 nan 0.000 0.450 137 A N 1.063 123.791 122.820 -0.152 0.000 1.902 137 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 137 A C 2.325 179.861 177.584 -0.081 0.000 1.181 137 A CA 1.734 53.713 52.037 -0.097 0.000 0.623 137 A CB -0.589 18.363 19.000 -0.080 0.000 0.818 137 A HN 0.339 nan 8.150 nan 0.000 0.443 138 A N 0.003 122.749 122.820 -0.124 0.000 1.858 138 A HA -0.085 4.234 4.320 -0.000 0.000 0.216 138 A C 2.173 179.751 177.584 -0.009 0.000 1.190 138 A CA 1.567 53.584 52.037 -0.034 0.000 0.617 138 A CB -0.739 18.263 19.000 0.004 0.000 0.827 138 A HN 0.470 nan 8.150 nan 0.000 0.443 139 L N -0.778 120.412 121.223 -0.055 0.000 2.042 139 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 139 L C 3.121 179.984 176.870 -0.011 0.000 1.076 139 L CA 1.126 55.956 54.840 -0.016 0.000 0.749 139 L CB -0.668 41.366 42.059 -0.041 0.000 0.893 139 L HN 0.475 nan 8.230 nan 0.000 0.432 140 A N 0.397 123.200 122.820 -0.029 0.000 1.883 140 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 140 A C 2.210 179.791 177.584 -0.004 0.000 1.186 140 A CA 1.694 53.719 52.037 -0.019 0.000 0.624 140 A CB -0.694 18.289 19.000 -0.028 0.000 0.822 140 A HN 0.340 nan 8.150 nan 0.000 0.444 141 I N -0.566 120.003 120.570 -0.000 0.000 2.226 141 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 141 I C 2.339 178.470 176.117 0.024 0.000 1.100 141 I CA 1.087 62.394 61.300 0.012 0.000 1.374 141 I CB -0.168 37.843 38.000 0.019 0.000 1.057 141 I HN 0.166 nan 8.210 nan 0.000 0.413 142 V N 0.735 120.669 119.914 0.033 0.000 2.358 142 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 142 V C 1.666 177.779 176.094 0.031 0.000 1.047 142 V CA 1.671 63.996 62.300 0.043 0.000 1.035 142 V CB -0.632 31.227 31.823 0.061 0.000 0.658 142 V HN 0.465 nan 8.190 nan 0.000 0.452 143 N N 0.318 119.030 118.700 0.021 0.000 2.383 143 N HA -0.007 4.733 4.740 -0.000 0.000 0.192 143 N C 0.291 175.808 175.510 0.011 0.000 1.141 143 N CA 0.118 53.177 53.050 0.015 0.000 0.851 143 N CB -0.172 38.321 38.487 0.008 0.000 0.976 143 N HN 0.549 nan 8.380 nan 0.000 0.465 144 D N 1.446 121.853 120.400 0.012 0.000 2.382 144 D HA 0.059 4.699 4.640 -0.000 0.000 0.259 144 D C -1.458 174.848 176.300 0.011 0.000 1.224 144 D CA -1.448 52.557 54.000 0.009 0.000 0.894 144 D CB 1.233 42.039 40.800 0.010 0.000 1.127 144 D HN 0.051 nan 8.370 nan 0.000 0.487 145 P HA 0.089 nan 4.420 nan 0.000 0.233 145 P C -0.190 177.115 177.300 0.009 0.000 1.167 145 P CA 0.017 63.123 63.100 0.009 0.000 0.770 145 P CB 0.096 31.800 31.700 0.007 0.000 0.837 146 A N 0.446 123.271 122.820 0.009 0.000 2.425 146 A HA 0.473 4.793 4.320 -0.000 0.000 0.249 146 A C 1.500 179.091 177.584 0.011 0.000 1.084 146 A CA 0.375 52.417 52.037 0.009 0.000 0.781 146 A CB -1.028 17.977 19.000 0.008 0.000 1.019 146 A HN 0.297 nan 8.150 nan 0.000 0.490 147 G N 0.328 109.134 108.800 0.010 0.000 2.258 147 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.274 147 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.274 147 G C -0.055 174.853 174.900 0.014 0.000 1.021 147 G CA 1.045 46.152 45.100 0.012 0.000 0.798 147 G HN 1.388 nan 8.290 nan 0.000 0.507 148 I N -0.784 119.794 120.570 0.014 0.000 2.802 148 I HA 0.450 4.620 4.170 -0.000 0.000 0.298 148 I C 0.311 176.437 176.117 0.014 0.000 1.176 148 I CA -0.760 60.550 61.300 0.016 0.000 1.025 148 I CB 1.746 39.758 38.000 0.018 0.000 1.243 148 I HN -0.014 nan 8.210 nan 0.000 0.424 149 T N 7.325 121.888 114.554 0.015 0.000 2.829 149 T HA 0.172 4.522 4.350 -0.000 0.000 0.293 149 T C -2.339 172.369 174.700 0.012 0.000 0.970 149 T CA -0.259 61.848 62.100 0.013 0.000 1.168 149 T CB -0.134 68.743 68.868 0.013 0.000 0.911 149 T HN 0.313 nan 8.240 nan 0.000 0.535 150 P HA 0.441 nan 4.420 nan 0.000 0.265 150 P C 0.207 177.512 177.300 0.010 0.000 1.193 150 P CA 0.069 63.174 63.100 0.009 0.000 0.765 150 P CB 0.561 32.266 31.700 0.008 0.000 0.823 151 G N 0.773 109.578 108.800 0.010 0.000 2.441 151 G HA2 0.355 4.314 3.960 -0.000 0.000 0.294 151 G HA3 0.355 4.314 3.960 -0.000 0.000 0.294 151 G C -2.033 172.872 174.900 0.009 0.000 1.393 151 G CA -0.507 44.598 45.100 0.009 0.000 0.796 151 G HN 0.420 nan 8.290 nan 0.000 0.494 152 D N -0.557 119.848 120.400 0.008 0.000 2.373 152 D HA 0.491 5.131 4.640 -0.000 0.000 0.227 152 D C 0.566 176.871 176.300 0.009 0.000 1.091 152 D CA -0.414 53.590 54.000 0.007 0.000 0.840 152 D CB 0.840 41.642 40.800 0.004 0.000 1.060 152 D HN 0.321 nan 8.370 nan 0.000 0.502 153 C N 2.489 121.796 119.300 0.011 0.000 3.000 153 C HA 0.080 4.540 4.460 -0.000 0.000 0.286 153 C C 2.232 177.229 174.990 0.012 0.000 1.343 153 C CA 0.033 59.060 59.018 0.015 0.000 1.742 153 C CB -1.359 26.394 27.740 0.022 0.000 2.200 153 C HN 0.702 nan 8.230 nan 0.000 0.621 154 S N 1.995 117.698 115.700 0.006 0.000 2.383 154 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 154 S C 2.006 176.605 174.600 -0.002 0.000 1.030 154 S CA 1.489 59.690 58.200 0.002 0.000 1.002 154 S CB -0.371 62.828 63.200 -0.002 0.000 0.829 154 S HN 0.664 nan 8.310 nan 0.000 0.467 155 A N 1.841 124.659 122.820 -0.003 0.000 1.873 155 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 155 A C 2.213 179.791 177.584 -0.010 0.000 1.186 155 A CA 1.450 53.481 52.037 -0.011 0.000 0.616 155 A CB -0.876 18.117 19.000 -0.011 0.000 0.823 155 A HN 0.443 nan 8.150 nan 0.000 0.442 156 L N -0.111 121.114 121.223 0.004 0.000 2.017 156 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 156 L C 2.834 179.717 176.870 0.021 0.000 1.073 156 L CA 2.139 56.990 54.840 0.018 0.000 0.745 156 L CB -1.008 41.072 42.059 0.035 0.000 0.894 156 L HN 0.389 nan 8.230 nan 0.000 0.432 157 A N -1.350 121.483 122.820 0.023 0.000 1.927 157 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 157 A C 2.341 179.933 177.584 0.013 0.000 1.185 157 A CA 2.398 54.452 52.037 0.028 0.000 0.639 157 A CB -0.979 18.031 19.000 0.018 0.000 0.820 157 A HN 0.597 nan 8.150 nan 0.000 0.451 158 S N -0.659 115.033 115.700 -0.014 0.000 2.406 158 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 158 S C 1.820 176.365 174.600 -0.093 0.000 1.020 158 S CA 1.064 59.241 58.200 -0.038 0.000 0.965 158 S CB -0.225 62.952 63.200 -0.039 0.000 0.798 158 S HN 0.757 nan 8.310 nan 0.000 0.488 159 E N 1.435 121.567 120.200 -0.114 0.000 2.047 159 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 159 E C 1.921 178.274 176.600 -0.411 0.000 0.987 159 E CA 1.004 57.244 56.400 -0.267 0.000 0.799 159 E CB -0.201 29.408 29.700 -0.151 0.000 0.752 159 E HN 0.501 nan 8.360 nan 0.000 0.449 160 I N 1.147 121.668 120.570 -0.082 0.000 2.163 160 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 160 I C 2.649 178.882 176.117 0.193 0.000 1.085 160 I CA 1.110 62.489 61.300 0.132 0.000 1.347 160 I CB -0.415 37.727 38.000 0.237 0.000 1.044 160 I HN 0.177 nan 8.210 nan 0.000 0.408 161 A N 1.047 123.944 122.820 0.128 0.000 1.908 161 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 161 A C 2.456 180.100 177.584 0.101 0.000 1.181 161 A CA 2.032 54.162 52.037 0.154 0.000 0.627 161 A CB -1.522 17.506 19.000 0.047 0.000 0.818 161 A HN 0.482 nan 8.150 nan 0.000 0.445 162 G N -1.529 107.224 108.800 -0.078 0.000 2.442 162 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 162 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 162 G C 1.421 176.292 174.900 -0.048 0.000 1.141 162 G CA 1.289 46.315 45.100 -0.124 0.000 0.763 162 G HN 0.531 nan 8.290 nan 0.000 0.554 163 Y N -0.049 120.281 120.300 0.051 0.000 2.163 163 Y HA 0.081 4.631 4.550 -0.000 0.000 0.288 163 Y C 2.536 178.415 175.900 -0.036 0.000 1.136 163 Y CA 0.234 58.317 58.100 -0.029 0.000 1.147 163 Y CB -1.035 37.352 38.460 -0.121 0.000 0.987 163 Y HN 0.171 nan 8.280 nan 0.000 0.509 164 F N 0.604 120.657 119.950 0.173 0.000 2.095 164 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 164 F C 2.125 177.968 175.800 0.073 0.000 1.104 164 F CA 1.730 59.792 58.000 0.103 0.000 1.232 164 F CB -0.596 38.444 39.000 0.067 0.000 0.987 164 F HN 0.026 nan 8.300 nan 0.000 0.475 165 D N -0.414 120.134 120.400 0.247 0.000 2.123 165 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 165 D C 2.334 178.702 176.300 0.112 0.000 0.992 165 D CA 0.982 55.066 54.000 0.140 0.000 0.833 165 D CB -0.420 40.433 40.800 0.088 0.000 0.954 165 D HN 0.160 nan 8.370 nan 0.000 0.455 166 R N 0.378 120.946 120.500 0.115 0.000 2.091 166 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 166 R C 2.091 178.442 176.300 0.086 0.000 1.136 166 R CA 1.423 57.581 56.100 0.097 0.000 0.959 166 R CB -0.094 30.281 30.300 0.125 0.000 0.856 166 R HN 0.126 nan 8.270 nan 0.000 0.437 167 A N 0.496 123.374 122.820 0.097 0.000 1.873 167 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 167 A C 2.326 179.968 177.584 0.097 0.000 1.186 167 A CA 1.571 53.658 52.037 0.083 0.000 0.616 167 A CB -0.790 18.259 19.000 0.081 0.000 0.823 167 A HN 0.494 nan 8.150 nan 0.000 0.442 168 A N -0.117 122.771 122.820 0.113 0.000 1.908 168 A HA 0.126 4.446 4.320 -0.000 0.000 0.218 168 A C 2.471 180.100 177.584 0.076 0.000 1.181 168 A CA 2.169 54.263 52.037 0.096 0.000 0.627 168 A CB -0.969 18.086 19.000 0.091 0.000 0.818 168 A HN 1.085 nan 8.150 nan 0.000 0.445 169 A N -0.378 122.483 122.820 0.069 0.000 1.969 169 A HA 0.236 4.556 4.320 -0.000 0.000 0.218 169 A C 2.397 180.014 177.584 0.054 0.000 1.169 169 A CA 1.753 53.823 52.037 0.055 0.000 0.635 169 A CB -0.789 18.240 19.000 0.049 0.000 0.810 169 A HN 1.039 nan 8.150 nan 0.000 0.445 170 A N -0.252 122.603 122.820 0.058 0.000 2.015 170 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 170 A C 2.165 179.791 177.584 0.069 0.000 1.163 170 A CA 1.895 53.962 52.037 0.050 0.000 0.646 170 A CB -0.702 18.319 19.000 0.036 0.000 0.806 170 A HN 1.090 nan 8.150 nan 0.000 0.448 171 V N -2.328 117.647 119.914 0.101 0.000 2.672 171 V HA 0.108 4.228 4.120 -0.000 0.000 0.242 171 V C 1.447 177.613 176.094 0.121 0.000 1.059 171 V CA 0.875 63.272 62.300 0.161 0.000 1.081 171 V CB -1.097 30.869 31.823 0.238 0.000 0.752 171 V HN 0.550 nan 8.190 nan 0.000 0.472 172 S N 0.000 115.748 115.700 0.079 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.232 58.200 0.053 0.000 1.107 172 S CB 0.000 63.223 63.200 0.038 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517