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 1nsl_1_F DATA FIRST_RESID 0 DATA SEQUENCE GXFTCKVNEH ITIRLLEPKD AERLAELIIQ NQQRLGKWLF FXXXPSSADT DATA SEQUENCE YRETIIPDWR RQYADLNGIE AGLLYDGSLC GXISLHNLDQ VNRKAEIGYW DATA SEQUENCE IAKEFEGKGI ITAACRKLIT YAFEELELNR VAICAAVGNE KSRAVPERIG DATA SEQUENCE FLEEGKARDG LYVNGXHHDL VYYSLLKREW 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 0 G C 0.000 174.801 174.900 -0.166 0.000 0.946 0 G CA 0.000 45.034 45.100 -0.109 0.000 0.502 3 T N 1.440 116.066 114.554 0.120 0.000 2.889 3 T HA 0.387 4.734 4.350 -0.006 0.000 0.315 3 T C -1.881 172.814 174.700 -0.007 0.000 1.291 3 T CA -0.561 61.544 62.100 0.010 0.000 1.028 3 T CB 2.197 71.055 68.868 -0.016 0.000 1.235 3 T HN 0.782 nan 8.240 nan 0.000 0.491 4 C N 3.941 123.210 119.300 -0.052 0.000 2.264 4 C HA 0.701 5.157 4.460 -0.006 0.000 0.324 4 C C 0.057 175.015 174.990 -0.054 0.000 1.267 4 C CA -0.781 58.203 59.018 -0.058 0.000 1.618 4 C CB -0.837 26.845 27.740 -0.095 0.000 2.278 4 C HN 0.925 nan 8.230 nan 0.000 0.499 5 K N 5.368 125.746 120.400 -0.037 0.000 2.267 5 K HA 0.392 4.709 4.320 -0.006 0.000 0.282 5 K C 0.523 177.102 176.600 -0.035 0.000 1.078 5 K CA -0.459 55.801 56.287 -0.044 0.000 0.903 5 K CB 0.957 33.432 32.500 -0.042 0.000 1.111 5 K HN 0.676 nan 8.250 nan 0.000 0.475 6 V N 3.855 123.744 119.914 -0.042 0.000 2.273 6 V HA -0.095 4.021 4.120 -0.006 0.000 0.242 6 V C 0.617 176.700 176.094 -0.018 0.000 1.035 6 V CA 1.342 63.629 62.300 -0.023 0.000 1.013 6 V CB -0.762 31.045 31.823 -0.027 0.000 0.652 6 V HN 1.049 nan 8.190 nan 0.000 0.452 7 N N -1.150 117.529 118.700 -0.035 0.000 2.516 7 N HA 0.078 4.814 4.740 -0.006 0.000 0.268 7 N C 0.057 175.514 175.510 -0.089 0.000 1.096 7 N CA 0.004 53.032 53.050 -0.038 0.000 0.954 7 N CB 1.594 40.082 38.487 0.001 0.000 1.676 7 N HN 0.243 nan 8.380 nan 0.000 0.490 8 E N 0.025 120.143 120.200 -0.137 0.000 2.738 8 E HA -0.349 3.997 4.350 -0.006 0.000 0.284 8 E C 0.350 176.632 176.600 -0.529 0.000 1.321 8 E CA 2.353 58.582 56.400 -0.285 0.000 0.998 8 E CB -0.662 28.875 29.700 -0.273 0.000 0.793 8 E HN 0.639 nan 8.360 nan 0.000 0.390 9 H N -1.648 117.289 119.070 -0.222 0.000 3.266 9 H HA 0.347 4.899 4.556 -0.006 0.000 0.246 9 H C 0.368 175.425 175.328 -0.452 0.000 0.998 9 H CA 0.028 55.809 56.048 -0.444 0.000 1.152 9 H CB 0.866 30.258 29.762 -0.617 0.000 1.466 9 H HN 0.051 nan 8.280 nan 0.000 0.481 10 I N 2.827 123.312 120.570 -0.140 0.000 2.362 10 I HA 0.181 4.347 4.170 -0.006 0.000 0.289 10 I C 0.216 176.274 176.117 -0.098 0.000 0.994 10 I CA -0.445 60.795 61.300 -0.100 0.000 1.158 10 I CB 1.805 39.789 38.000 -0.026 0.000 1.315 10 I HN 0.008 nan 8.210 nan 0.000 0.451 11 T N 4.615 119.103 114.554 -0.110 0.000 2.908 11 T HA 0.765 5.112 4.350 -0.006 0.000 0.290 11 T C -0.657 173.972 174.700 -0.117 0.000 1.034 11 T CA -0.659 61.379 62.100 -0.103 0.000 1.010 11 T CB 1.902 70.710 68.868 -0.099 0.000 1.068 11 T HN 0.332 nan 8.240 nan 0.000 0.481 12 I N 2.420 122.921 120.570 -0.114 0.000 2.474 12 I HA 0.699 4.865 4.170 -0.006 0.000 0.294 12 I C 0.034 176.069 176.117 -0.138 0.000 1.005 12 I CA -1.007 60.211 61.300 -0.137 0.000 1.113 12 I CB 1.884 39.804 38.000 -0.133 0.000 1.289 12 I HN 0.887 nan 8.210 nan 0.000 0.436 13 R N 5.355 125.762 120.500 -0.154 0.000 2.692 13 R HA 0.568 4.904 4.340 -0.006 0.000 0.269 13 R C -1.846 174.352 176.300 -0.170 0.000 1.030 13 R CA -0.986 55.025 56.100 -0.149 0.000 0.882 13 R CB 1.143 31.377 30.300 -0.110 0.000 1.250 13 R HN 0.448 nan 8.270 nan 0.000 0.465 14 L N 2.358 123.462 121.223 -0.197 0.000 2.483 14 L HA 0.152 4.489 4.340 -0.006 0.000 0.276 14 L C 0.200 177.023 176.870 -0.078 0.000 1.213 14 L CA -0.107 54.625 54.840 -0.180 0.000 0.843 14 L CB 0.367 42.289 42.059 -0.228 0.000 1.107 14 L HN 0.474 nan 8.230 nan 0.000 0.487 15 L N 2.607 123.826 121.223 -0.007 0.000 2.454 15 L HA 0.349 4.686 4.340 -0.006 0.000 0.256 15 L C -0.056 176.856 176.870 0.071 0.000 1.136 15 L CA -0.309 54.556 54.840 0.041 0.000 0.804 15 L CB 0.880 43.017 42.059 0.131 0.000 1.181 15 L HN 0.612 nan 8.230 nan 0.000 0.469 16 E N 0.040 120.278 120.200 0.063 0.000 2.369 16 E HA 0.251 4.597 4.350 -0.006 0.000 0.270 16 E C -2.003 174.638 176.600 0.068 0.000 0.909 16 E CA -1.676 54.761 56.400 0.061 0.000 0.775 16 E CB 2.060 31.778 29.700 0.029 0.000 1.270 16 E HN 0.228 nan 8.360 nan 0.000 0.445 17 P HA -0.301 nan 4.420 nan 0.000 0.217 17 P C 0.797 178.124 177.300 0.045 0.000 1.158 17 P CA 1.958 65.094 63.100 0.060 0.000 0.887 17 P CB 0.058 31.785 31.700 0.045 0.000 0.792 18 K N -1.139 119.279 120.400 0.030 0.000 2.360 18 K HA -0.126 4.190 4.320 -0.006 0.000 0.201 18 K C 1.250 177.858 176.600 0.014 0.000 1.046 18 K CA 1.483 57.782 56.287 0.019 0.000 0.945 18 K CB -0.830 31.675 32.500 0.009 0.000 0.750 18 K HN 0.088 nan 8.250 nan 0.000 0.464 19 D N 1.168 121.579 120.400 0.017 0.000 2.378 19 D HA -0.002 4.634 4.640 -0.006 0.000 0.227 19 D C 1.655 177.954 176.300 -0.002 0.000 1.012 19 D CA 0.813 54.814 54.000 0.003 0.000 0.905 19 D CB 0.174 40.979 40.800 0.007 0.000 0.895 19 D HN 0.444 nan 8.370 nan 0.000 0.532 20 A N 0.935 123.768 122.820 0.021 0.000 1.930 20 A HA -0.180 4.136 4.320 -0.006 0.000 0.217 20 A C 2.058 179.637 177.584 -0.008 0.000 1.175 20 A CA 1.028 53.080 52.037 0.025 0.000 0.627 20 A CB -0.215 18.837 19.000 0.088 0.000 0.815 20 A HN 0.194 nan 8.150 nan 0.000 0.443 21 E N -0.496 119.704 120.200 0.001 0.000 2.072 21 E HA -0.146 4.200 4.350 -0.006 0.000 0.191 21 E C 2.255 178.842 176.600 -0.023 0.000 0.985 21 E CA 0.868 57.268 56.400 -0.001 0.000 0.801 21 E CB -0.179 29.526 29.700 0.007 0.000 0.750 21 E HN 0.500 nan 8.360 nan 0.000 0.452 22 R N 0.319 120.801 120.500 -0.030 0.000 2.148 22 R HA -0.105 4.231 4.340 -0.006 0.000 0.227 22 R C 2.289 178.553 176.300 -0.060 0.000 1.103 22 R CA 0.574 56.653 56.100 -0.035 0.000 0.983 22 R CB -0.104 30.176 30.300 -0.034 0.000 0.874 22 R HN 0.107 nan 8.270 nan 0.000 0.451 23 L N 0.196 121.352 121.223 -0.112 0.000 2.068 23 L HA 0.067 4.403 4.340 -0.006 0.000 0.204 23 L C 2.172 178.909 176.870 -0.221 0.000 1.076 23 L CA 1.737 56.473 54.840 -0.174 0.000 0.753 23 L CB -0.740 41.144 42.059 -0.291 0.000 0.910 23 L HN 0.061 nan 8.230 nan 0.000 0.439 24 A N -0.502 122.166 122.820 -0.253 0.000 1.892 24 A HA -0.310 4.007 4.320 -0.006 0.000 0.218 24 A C 2.341 179.901 177.584 -0.039 0.000 1.188 24 A CA 2.192 54.158 52.037 -0.118 0.000 0.631 24 A CB -0.833 18.168 19.000 0.002 0.000 0.822 24 A HN 0.652 nan 8.150 nan 0.000 0.447 25 E N -0.727 119.458 120.200 -0.025 0.000 2.072 25 E HA -0.153 4.193 4.350 -0.006 0.000 0.190 25 E C 1.844 178.450 176.600 0.011 0.000 0.982 25 E CA 1.098 57.498 56.400 0.001 0.000 0.803 25 E CB -0.210 29.494 29.700 0.007 0.000 0.755 25 E HN 0.377 nan 8.360 nan 0.000 0.453 26 L N 1.100 122.332 121.223 0.015 0.000 2.261 26 L HA -0.081 4.255 4.340 -0.006 0.000 0.216 26 L C 2.048 178.951 176.870 0.055 0.000 1.114 26 L CA 1.263 56.141 54.840 0.063 0.000 0.777 26 L CB -0.159 41.956 42.059 0.092 0.000 0.910 26 L HN 0.248 nan 8.230 nan 0.000 0.440 27 I N -2.122 118.441 120.570 -0.011 0.000 3.081 27 I HA -0.117 4.049 4.170 -0.006 0.000 0.274 27 I C 2.039 178.124 176.117 -0.052 0.000 1.178 27 I CA 0.342 61.585 61.300 -0.095 0.000 1.460 27 I CB 0.204 38.129 38.000 -0.125 0.000 1.137 27 I HN 0.081 nan 8.210 nan 0.000 0.443 28 I N 1.012 121.576 120.570 -0.011 0.000 2.439 28 I HA -0.250 3.916 4.170 -0.006 0.000 0.251 28 I C 2.366 178.489 176.117 0.009 0.000 1.139 28 I CA 1.146 62.449 61.300 0.006 0.000 1.438 28 I CB -0.158 37.852 38.000 0.017 0.000 1.085 28 I HN 0.373 nan 8.210 nan 0.000 0.427 29 Q N 0.097 119.905 119.800 0.014 0.000 2.403 29 Q HA 0.028 4.364 4.340 -0.006 0.000 0.203 29 Q C 0.943 176.958 176.000 0.025 0.000 0.932 29 Q CA 0.446 56.263 55.803 0.022 0.000 0.945 29 Q CB 0.094 28.849 28.738 0.028 0.000 1.045 29 Q HN 0.552 nan 8.270 nan 0.000 0.511 30 N N 0.580 119.287 118.700 0.011 0.000 2.765 30 N HA -0.020 4.716 4.740 -0.006 0.000 0.230 30 N C -0.180 175.333 175.510 0.005 0.000 1.022 30 N CA 1.001 54.058 53.050 0.011 0.000 1.106 30 N CB 0.105 38.591 38.487 -0.002 0.000 1.527 30 N HN 0.304 nan 8.380 nan 0.000 0.507 31 Q N 1.832 121.613 119.800 -0.032 0.000 2.449 31 Q HA -0.216 4.120 4.340 -0.006 0.000 0.300 31 Q C 0.379 176.404 176.000 0.042 0.000 1.317 31 Q CA 1.354 57.157 55.803 -0.001 0.000 0.836 31 Q CB -2.254 26.493 28.738 0.015 0.000 0.935 31 Q HN 0.512 nan 8.270 nan 0.000 0.305 32 Q N -0.846 118.993 119.800 0.064 0.000 5.520 32 Q HA -0.243 4.093 4.340 -0.006 0.000 0.275 32 Q C 1.320 177.404 176.000 0.140 0.000 2.073 32 Q CA 3.002 58.872 55.803 0.112 0.000 0.524 32 Q CB -1.395 27.397 28.738 0.091 0.000 0.371 32 Q HN 1.164 nan 8.270 nan 0.000 0.780 33 R N 0.253 120.836 120.500 0.138 0.000 2.377 33 R HA 0.094 4.430 4.340 -0.006 0.000 0.207 33 R C 2.018 178.540 176.300 0.370 0.000 1.075 33 R CA 1.309 57.525 56.100 0.193 0.000 1.035 33 R CB -0.614 29.788 30.300 0.171 0.000 0.857 33 R HN 0.452 nan 8.270 nan 0.000 0.475 34 L N -0.995 120.391 121.223 0.271 0.000 2.731 34 L HA 0.393 4.729 4.340 -0.006 0.000 0.240 34 L C 2.217 179.285 176.870 0.331 0.000 1.120 34 L CA 1.044 56.076 54.840 0.321 0.000 0.913 34 L CB -0.659 41.353 42.059 -0.077 0.000 1.213 34 L HN 0.269 nan 8.230 nan 0.000 0.515 35 G N -0.856 108.102 108.800 0.262 0.000 2.421 35 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.217 35 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.217 35 G C 1.683 176.694 174.900 0.185 0.000 1.143 35 G CA 0.782 46.049 45.100 0.278 0.000 0.784 35 G HN 0.532 nan 8.290 nan 0.000 0.541 36 K N -0.888 119.588 120.400 0.127 0.000 2.288 36 K HA -0.028 4.288 4.320 -0.006 0.000 0.201 36 K C 2.029 178.604 176.600 -0.042 0.000 1.048 36 K CA 0.310 56.587 56.287 -0.017 0.000 0.956 36 K CB -0.135 32.288 32.500 -0.128 0.000 0.746 36 K HN 0.484 nan 8.250 nan 0.000 0.461 37 W N 0.208 121.572 121.300 0.107 0.000 2.407 37 W HA 0.076 4.732 4.660 -0.007 0.000 0.305 37 W C 0.476 177.077 176.519 0.137 0.000 1.196 37 W CA 0.716 58.150 57.345 0.148 0.000 1.311 37 W CB 0.369 29.962 29.460 0.221 0.000 1.135 37 W HN -0.078 nan 8.180 nan 0.000 0.514 38 L N -2.595 118.869 121.223 0.401 0.000 1.687 38 L HA -0.128 4.208 4.340 -0.006 0.000 0.483 38 L C -0.401 176.662 176.870 0.320 0.000 0.860 38 L CA -0.514 54.490 54.840 0.273 0.000 1.489 38 L CB -1.519 40.633 42.059 0.155 0.000 1.475 38 L HN -0.008 nan 8.230 nan 0.000 0.332 39 F N -0.084 120.079 119.950 0.355 0.000 2.347 39 F HA 0.316 4.839 4.527 -0.006 0.000 0.266 39 F C 1.291 177.100 175.800 0.015 0.000 0.884 39 F CA 0.800 58.894 58.000 0.156 0.000 1.123 39 F CB 0.329 39.187 39.000 -0.236 0.000 1.098 39 F HN 0.098 nan 8.300 nan 0.000 0.803 45 S N -1.585 114.136 115.700 0.035 0.000 2.645 45 S HA 0.624 5.091 4.470 -0.006 0.000 0.268 45 S C -0.903 173.759 174.600 0.103 0.000 1.110 45 S CA -0.451 57.746 58.200 -0.004 0.000 0.823 45 S CB 0.641 63.749 63.200 -0.153 0.000 1.091 45 S HN 0.807 nan 8.310 nan 0.000 0.466 46 S N 0.514 116.252 115.700 0.063 0.000 2.745 46 S HA 0.844 5.310 4.470 -0.006 0.000 0.292 46 S C 1.546 176.286 174.600 0.233 0.000 1.133 46 S CA -0.487 57.793 58.200 0.134 0.000 0.998 46 S CB 0.815 64.052 63.200 0.061 0.000 1.087 46 S HN 1.783 nan 8.310 nan 0.000 0.551 47 A N 0.771 123.696 122.820 0.176 0.000 1.903 47 A HA -0.211 4.105 4.320 -0.006 0.000 0.219 47 A C 1.846 179.507 177.584 0.129 0.000 1.191 47 A CA 2.282 54.411 52.037 0.153 0.000 0.638 47 A CB -1.409 17.637 19.000 0.077 0.000 0.823 47 A HN 0.906 nan 8.150 nan 0.000 0.451 48 D N -1.078 119.365 120.400 0.071 0.000 2.116 48 D HA -0.115 4.522 4.640 -0.006 0.000 0.193 48 D C 2.000 178.301 176.300 0.002 0.000 0.998 48 D CA 1.939 55.957 54.000 0.030 0.000 0.836 48 D CB -0.347 40.459 40.800 0.010 0.000 0.951 48 D HN 0.389 nan 8.370 nan 0.000 0.449 49 T N -0.749 113.784 114.554 -0.035 0.000 2.904 49 T HA -0.107 4.240 4.350 -0.006 0.000 0.267 49 T C 1.691 176.263 174.700 -0.213 0.000 1.059 49 T CA 0.626 62.635 62.100 -0.152 0.000 1.137 49 T CB -0.269 68.458 68.868 -0.236 0.000 0.879 49 T HN 0.256 nan 8.240 nan 0.000 0.467 50 Y N 1.079 121.333 120.300 -0.077 0.000 2.220 50 Y HA -0.009 4.538 4.550 -0.003 0.000 0.291 50 Y C 2.688 178.545 175.900 -0.071 0.000 1.129 50 Y CA 1.078 59.121 58.100 -0.095 0.000 1.161 50 Y CB -0.065 38.371 38.460 -0.040 0.000 0.997 50 Y HN -0.006 nan 8.280 nan 0.000 0.522 51 R N 0.473 121.039 120.500 0.110 0.000 2.189 51 R HA -0.129 4.207 4.340 -0.006 0.000 0.218 51 R C 1.037 177.349 176.300 0.020 0.000 1.074 51 R CA 1.613 57.751 56.100 0.062 0.000 0.991 51 R CB 0.046 30.377 30.300 0.053 0.000 0.883 51 R HN 0.274 nan 8.270 nan 0.000 0.457 52 E N -2.096 118.097 120.200 -0.011 0.000 2.539 52 E HA 0.125 4.471 4.350 -0.006 0.000 0.215 52 E C 0.253 176.821 176.600 -0.053 0.000 0.965 52 E CA 0.277 56.662 56.400 -0.025 0.000 1.019 52 E CB 1.381 31.067 29.700 -0.024 0.000 1.059 52 E HN 0.154 nan 8.360 nan 0.000 0.496 53 T N -1.059 113.437 114.554 -0.097 0.000 3.536 53 T HA 0.209 4.556 4.350 -0.006 0.000 0.242 53 T C 1.538 176.109 174.700 -0.216 0.000 0.980 53 T CA -0.211 61.806 62.100 -0.137 0.000 1.132 53 T CB -0.113 68.663 68.868 -0.154 0.000 1.185 53 T HN -0.088 nan 8.240 nan 0.000 0.374 54 I N 1.761 122.127 120.570 -0.341 0.000 2.163 54 I HA -0.133 4.033 4.170 -0.006 0.000 0.243 54 I C 2.232 178.003 176.117 -0.577 0.000 1.085 54 I CA 1.476 62.419 61.300 -0.595 0.000 1.347 54 I CB -0.284 37.231 38.000 -0.809 0.000 1.044 54 I HN 0.253 nan 8.210 nan 0.000 0.408 55 I N 0.426 120.866 120.570 -0.217 0.000 2.142 55 I HA -0.187 3.979 4.170 -0.006 0.000 0.240 55 I C -0.312 175.860 176.117 0.092 0.000 1.078 55 I CA 1.623 62.951 61.300 0.046 0.000 1.343 55 I CB -1.751 36.346 38.000 0.160 0.000 1.046 55 I HN 0.141 nan 8.210 nan 0.000 0.405 56 P HA -0.168 nan 4.420 nan 0.000 0.214 56 P C 0.954 178.297 177.300 0.072 0.000 1.163 56 P CA 1.612 64.747 63.100 0.058 0.000 0.889 56 P CB -0.092 31.619 31.700 0.019 0.000 0.790 57 D N -1.678 118.720 120.400 -0.004 0.000 2.133 57 D HA -0.199 4.437 4.640 -0.006 0.000 0.195 57 D C 1.816 178.232 176.300 0.194 0.000 0.997 57 D CA 0.964 54.985 54.000 0.035 0.000 0.840 57 D CB -0.968 39.803 40.800 -0.050 0.000 0.947 57 D HN 0.188 nan 8.370 nan 0.000 0.452 58 W N 1.575 122.928 121.300 0.088 0.000 2.318 58 W HA -0.104 4.554 4.660 -0.003 0.000 0.313 58 W C 2.527 179.122 176.519 0.128 0.000 1.221 58 W CA 0.702 58.112 57.345 0.109 0.000 1.266 58 W CB -0.923 28.605 29.460 0.114 0.000 1.150 58 W HN 0.089 nan 8.180 nan 0.000 0.496 59 R N -0.502 120.206 120.500 0.347 0.000 2.066 59 R HA -0.125 4.211 4.340 -0.006 0.000 0.232 59 R C 2.287 178.743 176.300 0.260 0.000 1.131 59 R CA 1.526 57.789 56.100 0.271 0.000 0.955 59 R CB -0.684 29.736 30.300 0.200 0.000 0.851 59 R HN 0.065 nan 8.270 nan 0.000 0.432 60 R N 1.320 121.938 120.500 0.197 0.000 2.096 60 R HA -0.170 4.167 4.340 -0.006 0.000 0.235 60 R C 2.385 178.777 176.300 0.152 0.000 1.127 60 R CA 1.833 58.020 56.100 0.146 0.000 0.968 60 R CB 0.043 30.405 30.300 0.103 0.000 0.861 60 R HN 0.408 nan 8.270 nan 0.000 0.440 61 Q N -1.371 118.550 119.800 0.201 0.000 2.230 61 Q HA -0.213 4.123 4.340 -0.006 0.000 0.202 61 Q C 1.714 177.819 176.000 0.176 0.000 0.963 61 Q CA 1.248 57.158 55.803 0.178 0.000 0.866 61 Q CB -0.505 28.353 28.738 0.200 0.000 0.931 61 Q HN 0.444 nan 8.270 nan 0.000 0.452 62 Y N 2.123 122.484 120.300 0.103 0.000 2.163 62 Y HA -0.124 4.422 4.550 -0.007 0.000 0.288 62 Y C 2.556 178.490 175.900 0.056 0.000 1.136 62 Y CA 1.447 59.589 58.100 0.069 0.000 1.147 62 Y CB -0.588 37.907 38.460 0.059 0.000 0.987 62 Y HN 0.150 nan 8.280 nan 0.000 0.509 63 A N 0.307 123.125 122.820 -0.003 0.000 1.958 63 A HA -0.247 4.069 4.320 -0.006 0.000 0.221 63 A C 1.666 179.179 177.584 -0.119 0.000 1.178 63 A CA 2.213 54.191 52.037 -0.099 0.000 0.642 63 A CB -0.908 18.114 19.000 0.036 0.000 0.816 63 A HN 0.590 nan 8.150 nan 0.000 0.453 64 D N -0.885 119.487 120.400 -0.046 0.000 2.363 64 D HA 0.199 4.835 4.640 -0.006 0.000 0.226 64 D C 0.563 176.833 176.300 -0.050 0.000 1.020 64 D CA 0.442 54.423 54.000 -0.031 0.000 0.892 64 D CB -0.226 40.582 40.800 0.013 0.000 0.900 64 D HN 0.455 nan 8.370 nan 0.000 0.531 65 L N 0.263 121.421 121.223 -0.108 0.000 4.040 65 L HA -0.242 4.094 4.340 -0.006 0.000 0.410 65 L C -0.072 176.794 176.870 -0.007 0.000 1.187 65 L CA 0.356 55.144 54.840 -0.087 0.000 0.956 65 L CB -2.121 39.894 42.059 -0.073 0.000 2.022 65 L HN 0.261 nan 8.230 nan 0.000 0.897 66 N N 0.762 119.480 118.700 0.030 0.000 2.800 66 N HA 0.536 5.272 4.740 -0.006 0.000 0.240 66 N C 0.315 175.887 175.510 0.104 0.000 1.096 66 N CA 0.433 53.521 53.050 0.063 0.000 0.877 66 N CB 1.570 40.094 38.487 0.062 0.000 1.138 66 N HN 0.423 nan 8.380 nan 0.000 0.509 67 G N 1.090 109.958 108.800 0.113 0.000 2.699 67 G HA2 -0.076 3.880 3.960 -0.006 0.000 0.686 67 G HA3 -0.076 3.880 3.960 -0.006 0.000 0.686 67 G C -1.334 173.669 174.900 0.172 0.000 1.301 67 G CA -0.823 44.362 45.100 0.141 0.000 0.816 67 G HN 0.552 nan 8.290 nan 0.000 0.595 68 I N 0.584 121.236 120.570 0.136 0.000 2.499 68 I HA 0.407 4.573 4.170 -0.006 0.000 0.288 68 I C -0.631 175.467 176.117 -0.031 0.000 1.048 68 I CA -0.707 60.650 61.300 0.096 0.000 1.062 68 I CB 2.111 40.148 38.000 0.061 0.000 1.238 68 I HN 0.328 nan 8.210 nan 0.000 0.426 69 E N 5.734 125.837 120.200 -0.162 0.000 2.063 69 E HA 0.674 5.020 4.350 -0.006 0.000 0.265 69 E C -0.781 175.592 176.600 -0.378 0.000 0.919 69 E CA -0.328 55.809 56.400 -0.440 0.000 0.756 69 E CB 1.816 30.817 29.700 -1.165 0.000 1.120 69 E HN 0.632 nan 8.360 nan 0.000 0.414 70 A N 1.863 124.508 122.820 -0.292 0.000 2.386 70 A HA 0.861 5.178 4.320 -0.006 0.000 0.308 70 A C 0.293 177.716 177.584 -0.268 0.000 1.128 70 A CA -0.417 51.469 52.037 -0.252 0.000 0.789 70 A CB 1.456 20.327 19.000 -0.214 0.000 1.325 70 A HN 0.453 nan 8.150 nan 0.000 0.437 71 G N -0.463 108.197 108.800 -0.233 0.000 2.425 71 G HA2 0.544 4.500 3.960 -0.006 0.000 0.302 71 G HA3 0.544 4.500 3.960 -0.006 0.000 0.302 71 G C -0.662 174.075 174.900 -0.273 0.000 1.159 71 G CA -0.541 44.397 45.100 -0.270 0.000 0.865 71 G HN 0.631 nan 8.290 nan 0.000 0.515 72 L N 0.935 121.950 121.223 -0.346 0.000 2.307 72 L HA 0.480 4.816 4.340 -0.006 0.000 0.282 72 L C -0.182 176.516 176.870 -0.287 0.000 1.051 72 L CA -0.523 54.136 54.840 -0.302 0.000 0.804 72 L CB 1.513 43.355 42.059 -0.361 0.000 1.197 72 L HN 0.176 nan 8.230 nan 0.000 0.431 73 L N 3.641 124.741 121.223 -0.205 0.000 2.349 73 L HA 0.400 4.737 4.340 -0.006 0.000 0.278 73 L C -1.236 175.572 176.870 -0.103 0.000 0.996 73 L CA -0.614 54.123 54.840 -0.172 0.000 0.825 73 L CB 1.801 43.777 42.059 -0.138 0.000 1.243 73 L HN 0.465 nan 8.230 nan 0.000 0.412 74 Y N 2.763 122.943 120.300 -0.199 0.000 2.356 74 Y HA 0.212 4.758 4.550 -0.006 0.000 0.334 74 Y C -0.014 175.912 175.900 0.043 0.000 0.958 74 Y CA -0.316 57.753 58.100 -0.051 0.000 1.196 74 Y CB 0.884 39.344 38.460 0.001 0.000 1.137 74 Y HN 0.723 nan 8.280 nan 0.000 0.485 75 D N 4.608 124.873 120.400 -0.225 0.000 2.705 75 D HA -0.180 4.456 4.640 -0.006 0.000 0.240 75 D C 1.028 177.333 176.300 0.008 0.000 1.137 75 D CA 1.748 55.714 54.000 -0.056 0.000 0.677 75 D CB -0.913 39.956 40.800 0.115 0.000 1.049 75 D HN 1.136 nan 8.370 nan 0.000 0.427 76 G N -1.210 107.563 108.800 -0.045 0.000 2.189 76 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.267 76 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.267 76 G C 0.440 175.321 174.900 -0.031 0.000 0.975 76 G CA 0.478 45.554 45.100 -0.041 0.000 0.644 76 G HN 0.612 nan 8.290 nan 0.000 0.537 77 S N -0.320 115.373 115.700 -0.012 0.000 2.536 77 S HA 0.642 5.108 4.470 -0.006 0.000 0.298 77 S C 0.107 174.613 174.600 -0.156 0.000 1.083 77 S CA -0.697 57.481 58.200 -0.036 0.000 0.995 77 S CB 1.774 65.002 63.200 0.047 0.000 1.058 77 S HN 0.437 nan 8.310 nan 0.000 0.488 78 L N 3.371 124.487 121.223 -0.178 0.000 2.565 78 L HA 0.085 4.421 4.340 -0.006 0.000 0.275 78 L C 0.715 177.316 176.870 -0.449 0.000 1.137 78 L CA -0.033 54.643 54.840 -0.273 0.000 0.915 78 L CB -0.108 41.836 42.059 -0.192 0.000 1.232 78 L HN 1.043 nan 8.230 nan 0.000 0.473 79 C N 1.234 120.139 119.300 -0.658 0.000 3.183 79 C HA 0.694 5.150 4.460 -0.006 0.000 0.285 79 C C 0.817 175.362 174.990 -0.742 0.000 1.313 79 C CA -0.035 58.398 59.018 -0.976 0.000 1.711 79 C CB -0.712 26.031 27.740 -1.662 0.000 2.135 79 C HN 0.894 nan 8.230 nan 0.000 0.651 83 S N 6.409 122.170 115.700 0.101 0.000 2.549 83 S HA 0.710 5.176 4.470 -0.006 0.000 0.280 83 S C -1.549 173.154 174.600 0.172 0.000 1.109 83 S CA -0.746 57.522 58.200 0.113 0.000 0.905 83 S CB 2.170 65.468 63.200 0.163 0.000 1.081 83 S HN 0.659 nan 8.310 nan 0.000 0.477 84 L N 5.060 126.355 121.223 0.119 0.000 2.283 84 L HA 0.545 4.881 4.340 -0.006 0.000 0.281 84 L C -0.014 176.917 176.870 0.101 0.000 1.033 84 L CA -0.019 54.862 54.840 0.068 0.000 0.848 84 L CB 0.203 42.310 42.059 0.080 0.000 1.226 84 L HN 0.973 nan 8.230 nan 0.000 0.429 85 H N 2.004 121.115 119.070 0.067 0.000 2.896 85 H HA 0.491 5.043 4.556 -0.006 0.000 0.318 85 H C -0.357 175.017 175.328 0.075 0.000 1.409 85 H CA -0.993 55.098 56.048 0.073 0.000 1.328 85 H CB 0.651 30.458 29.762 0.075 0.000 1.940 85 H HN 0.439 nan 8.280 nan 0.000 0.665 86 N N -0.077 118.745 118.700 0.203 0.000 2.705 86 N HA -0.178 4.558 4.740 -0.006 0.000 0.255 86 N C -0.653 174.885 175.510 0.047 0.000 1.008 86 N CA 0.410 53.530 53.050 0.117 0.000 0.742 86 N CB -1.233 37.315 38.487 0.102 0.000 0.906 86 N HN 0.527 nan 8.380 nan 0.000 0.541 87 L N 0.376 121.631 121.223 0.053 0.000 2.367 87 L HA 0.168 4.504 4.340 -0.006 0.000 0.275 87 L C 0.510 177.398 176.870 0.029 0.000 1.129 87 L CA 0.030 54.888 54.840 0.030 0.000 0.839 87 L CB 0.746 42.828 42.059 0.039 0.000 1.133 87 L HN 0.083 nan 8.230 nan 0.000 0.453 88 D N 3.429 123.840 120.400 0.017 0.000 2.375 88 D HA 0.109 4.745 4.640 -0.006 0.000 0.259 88 D C 0.532 176.837 176.300 0.008 0.000 1.235 88 D CA -0.388 53.621 54.000 0.016 0.000 0.924 88 D CB 1.233 42.042 40.800 0.017 0.000 1.143 88 D HN 0.399 nan 8.370 nan 0.000 0.529 89 Q N 1.720 121.524 119.800 0.005 0.000 2.050 89 Q HA -0.068 4.269 4.340 -0.006 0.000 0.202 89 Q C 1.971 177.970 176.000 -0.002 0.000 0.980 89 Q CA 1.127 56.929 55.803 -0.002 0.000 0.840 89 Q CB -0.089 28.647 28.738 -0.004 0.000 0.898 89 Q HN 0.450 nan 8.270 nan 0.000 0.424 90 V N 2.186 122.100 119.914 0.001 0.000 2.380 90 V HA -0.237 3.880 4.120 -0.006 0.000 0.251 90 V C 1.538 177.632 176.094 -0.000 0.000 1.063 90 V CA 1.810 64.110 62.300 -0.000 0.000 1.055 90 V CB -0.459 31.365 31.823 0.001 0.000 0.657 90 V HN 0.349 nan 8.190 nan 0.000 0.455 91 N N -0.294 118.407 118.700 0.002 0.000 2.280 91 N HA 0.110 4.846 4.740 -0.006 0.000 0.192 91 N C 0.388 175.901 175.510 0.005 0.000 1.109 91 N CA 0.007 53.058 53.050 0.002 0.000 0.855 91 N CB 0.144 38.632 38.487 0.003 0.000 0.974 91 N HN 0.455 nan 8.380 nan 0.000 0.482 92 R N 0.406 120.909 120.500 0.005 0.000 3.422 92 R HA -0.210 4.126 4.340 -0.006 0.000 0.267 92 R C -0.580 175.733 176.300 0.021 0.000 1.074 92 R CA 0.833 56.938 56.100 0.009 0.000 0.718 92 R CB -1.865 28.440 30.300 0.008 0.000 1.157 92 R HN 0.460 nan 8.270 nan 0.000 0.440 93 K N -1.169 119.239 120.400 0.014 0.000 2.512 93 K HA 0.895 5.212 4.320 -0.006 0.000 0.263 93 K C -1.141 175.459 176.600 -0.000 0.000 0.966 93 K CA -0.592 55.705 56.287 0.017 0.000 0.851 93 K CB 2.485 34.999 32.500 0.023 0.000 1.395 93 K HN 0.092 nan 8.250 nan 0.000 0.440 94 A N 1.081 123.894 122.820 -0.011 0.000 2.581 94 A HA 0.587 4.903 4.320 -0.006 0.000 0.290 94 A C -1.716 175.839 177.584 -0.049 0.000 1.119 94 A CA -0.905 51.108 52.037 -0.041 0.000 0.670 94 A CB 1.491 20.456 19.000 -0.058 0.000 1.280 94 A HN 0.791 nan 8.150 nan 0.000 0.425 95 E N -0.361 119.747 120.200 -0.153 0.000 2.336 95 E HA 0.719 5.065 4.350 -0.006 0.000 0.267 95 E C -1.441 174.964 176.600 -0.324 0.000 0.906 95 E CA -0.645 55.642 56.400 -0.189 0.000 0.781 95 E CB 2.568 32.109 29.700 -0.266 0.000 1.261 95 E HN 0.491 nan 8.360 nan 0.000 0.436 96 I N 0.733 121.223 120.570 -0.134 0.000 2.582 96 I HA 0.510 4.676 4.170 -0.006 0.000 0.292 96 I C -0.036 176.120 176.117 0.065 0.000 1.066 96 I CA -0.564 60.730 61.300 -0.010 0.000 1.053 96 I CB 2.240 40.299 38.000 0.098 0.000 1.241 96 I HN 0.587 nan 8.210 nan 0.000 0.421 97 G N 3.926 112.831 108.800 0.175 0.000 2.714 97 G HA2 0.844 4.800 3.960 -0.006 0.000 0.292 97 G HA3 0.844 4.800 3.960 -0.006 0.000 0.292 97 G C -1.809 173.034 174.900 -0.094 0.000 1.308 97 G CA -0.408 44.672 45.100 -0.034 0.000 0.964 97 G HN 0.586 nan 8.290 nan 0.000 0.484 98 Y N -2.877 117.628 120.300 0.341 0.000 2.852 98 Y HA 0.745 5.292 4.550 -0.006 0.000 0.350 98 Y C -1.486 174.612 175.900 0.331 0.000 1.272 98 Y CA -2.601 55.614 58.100 0.191 0.000 1.086 98 Y CB 0.783 39.262 38.460 0.031 0.000 1.408 98 Y HN 1.089 nan 8.280 nan 0.000 0.447 99 W N 0.816 122.162 121.300 0.077 0.000 3.338 99 W HA 0.732 5.389 4.660 -0.005 0.000 0.299 99 W C -2.616 173.646 176.519 -0.428 0.000 1.226 99 W CA -1.124 56.015 57.345 -0.344 0.000 1.183 99 W CB 0.713 29.955 29.460 -0.364 0.000 1.360 99 W HN 0.971 nan 8.180 nan 0.000 0.569 100 I N 2.014 122.311 120.570 -0.455 0.000 3.174 100 I HA 0.776 4.942 4.170 -0.006 0.000 0.313 100 I C -0.178 175.857 176.117 -0.138 0.000 1.155 100 I CA -0.868 60.158 61.300 -0.457 0.000 0.977 100 I CB 2.185 39.959 38.000 -0.376 0.000 1.248 100 I HN 0.680 nan 8.210 nan 0.000 0.453 101 A N 4.023 126.818 122.820 -0.041 0.000 2.351 101 A HA 0.290 4.606 4.320 -0.006 0.000 0.257 101 A C 0.916 178.572 177.584 0.119 0.000 1.087 101 A CA -0.210 51.910 52.037 0.137 0.000 0.798 101 A CB 0.719 19.850 19.000 0.218 0.000 1.033 101 A HN 0.888 nan 8.150 nan 0.000 0.488 102 K N 0.298 120.749 120.400 0.084 0.000 2.009 102 K HA -0.205 4.112 4.320 -0.006 0.000 0.210 102 K C 1.888 178.497 176.600 0.015 0.000 1.049 102 K CA 1.968 58.286 56.287 0.052 0.000 0.929 102 K CB -0.163 32.369 32.500 0.053 0.000 0.714 102 K HN 0.944 nan 8.250 nan 0.000 0.440 103 E N -0.184 120.014 120.200 -0.002 0.000 2.236 103 E HA -0.230 4.117 4.350 -0.006 0.000 0.205 103 E C 0.867 177.235 176.600 -0.388 0.000 1.028 103 E CA 1.581 57.867 56.400 -0.190 0.000 0.827 103 E CB -0.143 29.441 29.700 -0.193 0.000 0.735 103 E HN 0.308 nan 8.360 nan 0.000 0.470 104 F N 1.228 121.086 119.950 -0.153 0.000 2.641 104 F HA 0.304 4.827 4.527 -0.006 0.000 0.302 104 F C 0.621 176.299 175.800 -0.204 0.000 1.098 104 F CA -0.238 57.623 58.000 -0.232 0.000 1.318 104 F CB 0.278 39.121 39.000 -0.262 0.000 1.035 104 F HN -0.170 nan 8.300 nan 0.000 0.551 105 E N 0.014 120.207 120.200 -0.013 0.000 2.404 105 E HA 0.291 4.638 4.350 -0.006 0.000 0.261 105 E C 1.344 177.921 176.600 -0.039 0.000 1.074 105 E CA 0.713 57.106 56.400 -0.012 0.000 0.917 105 E CB 0.529 30.244 29.700 0.025 0.000 0.965 105 E HN 0.396 nan 8.360 nan 0.000 0.433 106 G N 2.110 110.901 108.800 -0.016 0.000 2.205 106 G HA2 -0.353 3.604 3.960 -0.006 0.000 0.261 106 G HA3 -0.353 3.604 3.960 -0.006 0.000 0.261 106 G C 0.697 175.574 174.900 -0.038 0.000 0.980 106 G CA 0.591 45.677 45.100 -0.023 0.000 0.632 106 G HN 0.525 nan 8.290 nan 0.000 0.533 107 K N 0.570 120.936 120.400 -0.056 0.000 2.458 107 K HA 0.384 4.701 4.320 -0.006 0.000 0.194 107 K C 1.812 178.415 176.600 0.005 0.000 1.024 107 K CA 0.452 56.709 56.287 -0.049 0.000 1.108 107 K CB 0.108 32.529 32.500 -0.132 0.000 0.846 107 K HN 1.284 nan 8.250 nan 0.000 0.518 108 G N 1.907 110.703 108.800 -0.006 0.000 2.155 108 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.257 108 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.257 108 G C 0.805 175.702 174.900 -0.005 0.000 0.983 108 G CA 0.418 45.517 45.100 -0.002 0.000 0.676 108 G HN 0.327 nan 8.290 nan 0.000 0.528 109 I N 0.151 120.717 120.570 -0.008 0.000 2.142 109 I HA -0.135 4.031 4.170 -0.006 0.000 0.240 109 I C 2.856 178.914 176.117 -0.098 0.000 1.078 109 I CA 1.491 62.781 61.300 -0.018 0.000 1.343 109 I CB -0.463 37.526 38.000 -0.019 0.000 1.046 109 I HN 0.257 nan 8.210 nan 0.000 0.405 110 I N 0.789 121.260 120.570 -0.165 0.000 2.127 110 I HA -0.296 3.870 4.170 -0.006 0.000 0.241 110 I C 2.671 178.631 176.117 -0.262 0.000 1.075 110 I CA 1.927 63.051 61.300 -0.294 0.000 1.334 110 I CB -0.942 36.800 38.000 -0.430 0.000 1.040 110 I HN 0.326 nan 8.210 nan 0.000 0.405 111 T N 1.152 115.597 114.554 -0.181 0.000 2.622 111 T HA -0.222 4.124 4.350 -0.006 0.000 0.266 111 T C 2.094 176.766 174.700 -0.047 0.000 1.047 111 T CA 1.676 63.712 62.100 -0.107 0.000 1.159 111 T CB -0.547 68.289 68.868 -0.053 0.000 0.863 111 T HN 0.502 nan 8.240 nan 0.000 0.422 112 A N 1.825 124.628 122.820 -0.029 0.000 1.859 112 A HA -0.010 4.306 4.320 -0.006 0.000 0.217 112 A C 2.715 180.296 177.584 -0.005 0.000 1.198 112 A CA 2.419 54.456 52.037 0.002 0.000 0.629 112 A CB -1.415 17.592 19.000 0.012 0.000 0.830 112 A HN 0.558 nan 8.150 nan 0.000 0.446 113 A N -1.282 121.514 122.820 -0.040 0.000 1.940 113 A HA -0.182 4.134 4.320 -0.006 0.000 0.219 113 A C 2.330 179.906 177.584 -0.014 0.000 1.176 113 A CA 1.762 53.774 52.037 -0.040 0.000 0.631 113 A CB -1.377 17.577 19.000 -0.077 0.000 0.814 113 A HN 0.644 nan 8.150 nan 0.000 0.446 114 C N -1.024 118.258 119.300 -0.030 0.000 2.398 114 C HA -0.139 4.318 4.460 -0.006 0.000 0.276 114 C C 2.888 177.923 174.990 0.075 0.000 1.222 114 C CA 1.216 60.247 59.018 0.023 0.000 1.746 114 C CB -1.296 26.440 27.740 -0.007 0.000 2.039 114 C HN 0.596 nan 8.230 nan 0.000 0.470 115 R N 0.601 121.158 120.500 0.094 0.000 2.080 115 R HA -0.142 4.195 4.340 -0.006 0.000 0.236 115 R C 2.400 178.794 176.300 0.157 0.000 1.137 115 R CA 1.242 57.442 56.100 0.166 0.000 0.943 115 R CB -0.410 29.990 30.300 0.167 0.000 0.846 115 R HN 0.479 nan 8.270 nan 0.000 0.431 116 K N 0.902 121.363 120.400 0.102 0.000 2.032 116 K HA -0.162 4.154 4.320 -0.006 0.000 0.209 116 K C 2.072 178.725 176.600 0.087 0.000 1.048 116 K CA 1.026 57.370 56.287 0.095 0.000 0.927 116 K CB -0.522 32.004 32.500 0.044 0.000 0.712 116 K HN 0.066 nan 8.250 nan 0.000 0.441 117 L N 1.389 122.642 121.223 0.051 0.000 2.131 117 L HA -0.111 4.225 4.340 -0.006 0.000 0.210 117 L C 2.060 178.950 176.870 0.033 0.000 1.092 117 L CA 1.300 56.168 54.840 0.047 0.000 0.759 117 L CB -0.251 41.827 42.059 0.031 0.000 0.903 117 L HN 0.138 nan 8.230 nan 0.000 0.435 118 I N -1.683 118.877 120.570 -0.016 0.000 2.233 118 I HA -0.268 3.898 4.170 -0.006 0.000 0.243 118 I C 2.224 178.149 176.117 -0.321 0.000 1.093 118 I CA 1.406 62.561 61.300 -0.240 0.000 1.380 118 I CB -0.608 37.300 38.000 -0.153 0.000 1.067 118 I HN 0.180 nan 8.210 nan 0.000 0.413 119 T N 0.244 114.803 114.554 0.008 0.000 2.685 119 T HA -0.303 4.043 4.350 -0.006 0.000 0.268 119 T C 1.760 176.512 174.700 0.087 0.000 1.034 119 T CA 2.034 64.235 62.100 0.169 0.000 1.149 119 T CB -0.478 68.624 68.868 0.390 0.000 0.860 119 T HN 0.403 nan 8.240 nan 0.000 0.449 120 Y N 1.655 121.937 120.300 -0.030 0.000 2.200 120 Y HA 0.061 4.607 4.550 -0.007 0.000 0.290 120 Y C 2.439 178.293 175.900 -0.076 0.000 1.137 120 Y CA 0.858 58.945 58.100 -0.021 0.000 1.163 120 Y CB -0.697 37.756 38.460 -0.012 0.000 0.988 120 Y HN 0.171 nan 8.280 nan 0.000 0.518 121 A N -0.064 122.644 122.820 -0.186 0.000 1.902 121 A HA -0.149 4.168 4.320 -0.006 0.000 0.217 121 A C 1.911 179.311 177.584 -0.307 0.000 1.181 121 A CA 1.836 53.661 52.037 -0.354 0.000 0.623 121 A CB -1.202 17.535 19.000 -0.437 0.000 0.818 121 A HN 0.508 nan 8.150 nan 0.000 0.443 122 F N -0.576 119.196 119.950 -0.297 0.000 2.219 122 F HA 0.100 4.623 4.527 -0.006 0.000 0.294 122 F C 2.429 178.134 175.800 -0.158 0.000 1.086 122 F CA 1.043 58.870 58.000 -0.289 0.000 1.330 122 F CB -0.680 38.003 39.000 -0.528 0.000 1.047 122 F HN 0.298 nan 8.300 nan 0.000 0.495 123 E N -0.425 119.825 120.200 0.084 0.000 2.102 123 E HA -0.077 4.269 4.350 -0.006 0.000 0.190 123 E C 1.924 178.519 176.600 -0.007 0.000 0.971 123 E CA 0.716 57.170 56.400 0.090 0.000 0.821 123 E CB 0.198 29.996 29.700 0.163 0.000 0.777 123 E HN 0.242 nan 8.360 nan 0.000 0.460 124 E N -0.099 120.024 120.200 -0.128 0.000 2.251 124 E HA 0.041 4.387 4.350 -0.006 0.000 0.194 124 E C 1.935 178.369 176.600 -0.277 0.000 0.964 124 E CA 0.349 56.636 56.400 -0.189 0.000 0.868 124 E CB 0.504 30.094 29.700 -0.183 0.000 0.828 124 E HN 0.261 nan 8.360 nan 0.000 0.481 125 L N 0.236 121.223 121.223 -0.394 0.000 2.513 125 L HA 0.152 4.488 4.340 -0.006 0.000 0.222 125 L C 0.164 176.953 176.870 -0.135 0.000 1.096 125 L CA 0.135 54.810 54.840 -0.276 0.000 0.857 125 L CB 0.042 41.905 42.059 -0.326 0.000 1.026 125 L HN -0.009 nan 8.230 nan 0.000 0.469 126 E N 1.174 121.316 120.200 -0.096 0.000 2.416 126 E HA -0.184 4.162 4.350 -0.006 0.000 0.249 126 E C -0.399 176.208 176.600 0.010 0.000 1.124 126 E CA 0.023 56.411 56.400 -0.020 0.000 0.732 126 E CB -1.482 28.201 29.700 -0.028 0.000 1.286 126 E HN 0.410 nan 8.360 nan 0.000 0.394 127 L N -0.334 120.923 121.223 0.056 0.000 2.456 127 L HA 0.253 4.590 4.340 -0.006 0.000 0.257 127 L C 1.624 178.590 176.870 0.159 0.000 1.162 127 L CA -0.075 54.816 54.840 0.086 0.000 0.808 127 L CB 0.359 42.452 42.059 0.058 0.000 1.136 127 L HN 0.046 nan 8.230 nan 0.000 0.466 128 N N -0.111 118.642 118.700 0.089 0.000 2.415 128 N HA 0.019 4.756 4.740 -0.006 0.000 0.174 128 N C 0.221 175.798 175.510 0.111 0.000 1.048 128 N CA 0.123 53.185 53.050 0.020 0.000 0.895 128 N CB 0.522 39.000 38.487 -0.015 0.000 1.036 128 N HN 0.527 nan 8.380 nan 0.000 0.449 129 R N 0.190 120.801 120.500 0.185 0.000 2.686 129 R HA 0.547 4.883 4.340 -0.006 0.000 0.283 129 R C -1.908 174.465 176.300 0.122 0.000 0.978 129 R CA -0.582 55.614 56.100 0.160 0.000 0.897 129 R CB 1.627 31.970 30.300 0.071 0.000 1.192 129 R HN -0.123 nan 8.270 nan 0.000 0.457 130 V N 2.801 122.763 119.914 0.079 0.000 2.577 130 V HA 0.723 4.839 4.120 -0.006 0.000 0.303 130 V C -0.703 175.503 176.094 0.188 0.000 1.042 130 V CA -0.591 61.714 62.300 0.009 0.000 0.872 130 V CB 1.629 33.312 31.823 -0.234 0.000 0.998 130 V HN 0.973 nan 8.190 nan 0.000 0.423 131 A N 5.660 128.615 122.820 0.224 0.000 2.380 131 A HA 0.981 5.298 4.320 -0.006 0.000 0.315 131 A C -1.071 176.702 177.584 0.316 0.000 1.101 131 A CA -0.624 51.621 52.037 0.346 0.000 0.771 131 A CB 1.397 20.572 19.000 0.292 0.000 1.287 131 A HN 0.735 nan 8.150 nan 0.000 0.436 132 I N 0.778 121.544 120.570 0.326 0.000 2.582 132 I HA 0.454 4.620 4.170 -0.006 0.000 0.292 132 I C -0.262 175.914 176.117 0.100 0.000 1.066 132 I CA -0.509 60.867 61.300 0.126 0.000 1.053 132 I CB 2.127 40.077 38.000 -0.083 0.000 1.241 132 I HN 0.973 nan 8.210 nan 0.000 0.421 133 C N 3.809 123.077 119.300 -0.053 0.000 2.913 133 C HA 1.053 5.509 4.460 -0.006 0.000 0.322 133 C C -0.392 174.509 174.990 -0.148 0.000 1.292 133 C CA -0.459 58.425 59.018 -0.223 0.000 1.649 133 C CB 1.262 28.484 27.740 -0.864 0.000 2.139 133 C HN 1.000 nan 8.230 nan 0.000 0.475 134 A N 0.637 123.370 122.820 -0.144 0.000 2.594 134 A HA 0.848 5.164 4.320 -0.006 0.000 0.296 134 A C -0.236 177.283 177.584 -0.109 0.000 1.061 134 A CA 0.134 52.106 52.037 -0.108 0.000 0.689 134 A CB 0.433 19.385 19.000 -0.080 0.000 1.280 134 A HN 2.711 nan 8.150 nan 0.000 0.406 135 A N 0.759 123.507 122.820 -0.121 0.000 2.587 135 A HA 0.349 4.665 4.320 -0.006 0.000 0.235 135 A C 1.529 179.051 177.584 -0.103 0.000 1.044 135 A CA 0.602 52.572 52.037 -0.111 0.000 0.754 135 A CB -0.029 18.878 19.000 -0.155 0.000 0.968 135 A HN 2.108 nan 8.150 nan 0.000 0.509 136 V N 3.108 122.979 119.914 -0.072 0.000 2.317 136 V HA -0.157 3.959 4.120 -0.006 0.000 0.251 136 V C 1.700 177.749 176.094 -0.076 0.000 1.065 136 V CA 2.788 65.056 62.300 -0.054 0.000 1.049 136 V CB -0.561 31.237 31.823 -0.042 0.000 0.651 136 V HN 1.182 nan 8.190 nan 0.000 0.450 137 G N 0.561 109.284 108.800 -0.128 0.000 4.420 137 G HA2 0.186 4.142 3.960 -0.006 0.000 0.299 137 G HA3 0.186 4.142 3.960 -0.006 0.000 0.299 137 G C -0.084 174.712 174.900 -0.174 0.000 1.343 137 G CA -0.149 44.869 45.100 -0.137 0.000 1.272 137 G HN 0.415 nan 8.290 nan 0.000 0.610 138 N N 0.763 119.351 118.700 -0.186 0.000 2.851 138 N HA 0.141 4.878 4.740 -0.006 0.000 0.248 138 N C 1.052 176.423 175.510 -0.232 0.000 1.221 138 N CA -0.427 52.461 53.050 -0.270 0.000 0.847 138 N CB 0.803 39.052 38.487 -0.396 0.000 1.150 138 N HN 0.359 nan 8.380 nan 0.000 0.507 139 E N 1.278 121.384 120.200 -0.157 0.000 2.048 139 E HA -0.238 4.108 4.350 -0.006 0.000 0.202 139 E C 1.017 177.549 176.600 -0.114 0.000 1.021 139 E CA 1.266 57.605 56.400 -0.101 0.000 0.825 139 E CB 0.180 29.844 29.700 -0.060 0.000 0.756 139 E HN 0.434 nan 8.360 nan 0.000 0.454 140 K N 0.410 120.734 120.400 -0.127 0.000 2.127 140 K HA -0.160 4.156 4.320 -0.006 0.000 0.208 140 K C 2.296 178.849 176.600 -0.079 0.000 1.047 140 K CA 1.193 57.456 56.287 -0.041 0.000 0.927 140 K CB -0.556 32.012 32.500 0.113 0.000 0.716 140 K HN 0.047 nan 8.250 nan 0.000 0.450 141 S N 0.416 115.914 115.700 -0.336 0.000 2.425 141 S HA -0.005 4.462 4.470 -0.006 0.000 0.225 141 S C 1.853 176.417 174.600 -0.060 0.000 1.024 141 S CA 0.217 58.317 58.200 -0.167 0.000 0.951 141 S CB 0.136 63.100 63.200 -0.394 0.000 0.796 141 S HN 0.197 nan 8.310 nan 0.000 0.498 142 R N 0.685 121.111 120.500 -0.123 0.000 2.237 142 R HA 0.083 4.419 4.340 -0.006 0.000 0.219 142 R C 2.222 178.395 176.300 -0.211 0.000 1.080 142 R CA 0.977 56.990 56.100 -0.144 0.000 0.995 142 R CB -0.454 29.818 30.300 -0.047 0.000 0.875 142 R HN 0.517 nan 8.270 nan 0.000 0.462 143 A N 0.399 123.147 122.820 -0.120 0.000 2.067 143 A HA -0.013 4.303 4.320 -0.006 0.000 0.217 143 A C 2.259 179.765 177.584 -0.129 0.000 1.156 143 A CA 0.494 52.468 52.037 -0.105 0.000 0.683 143 A CB -0.088 18.885 19.000 -0.045 0.000 0.808 143 A HN 0.047 nan 8.150 nan 0.000 0.455 144 V N 1.053 120.885 119.914 -0.137 0.000 2.233 144 V HA -0.166 3.951 4.120 -0.006 0.000 0.247 144 V C -0.200 175.752 176.094 -0.236 0.000 1.050 144 V CA 2.624 64.825 62.300 -0.165 0.000 1.010 144 V CB -1.453 30.245 31.823 -0.208 0.000 0.637 144 V HN 0.385 nan 8.190 nan 0.000 0.444 145 P HA -0.148 nan 4.420 nan 0.000 0.218 145 P C 1.480 178.649 177.300 -0.219 0.000 1.148 145 P CA 1.435 64.139 63.100 -0.659 0.000 0.822 145 P CB -0.005 31.107 31.700 -0.979 0.000 0.784 146 E N -0.617 119.441 120.200 -0.237 0.000 2.076 146 E HA -0.099 4.247 4.350 -0.006 0.000 0.190 146 E C 2.252 178.878 176.600 0.044 0.000 0.979 146 E CA 0.572 56.947 56.400 -0.041 0.000 0.807 146 E CB -0.299 29.370 29.700 -0.051 0.000 0.761 146 E HN 0.085 nan 8.360 nan 0.000 0.454 147 R N 0.675 121.181 120.500 0.010 0.000 2.103 147 R HA -0.136 4.200 4.340 -0.006 0.000 0.242 147 R C 2.131 178.496 176.300 0.108 0.000 1.142 147 R CA 1.323 57.450 56.100 0.045 0.000 0.960 147 R CB -0.191 30.119 30.300 0.016 0.000 0.858 147 R HN 0.178 nan 8.270 nan 0.000 0.439 148 I N -0.964 119.703 120.570 0.161 0.000 3.111 148 I HA 0.024 4.191 4.170 -0.006 0.000 0.272 148 I C 1.037 177.354 176.117 0.334 0.000 1.268 148 I CA 0.797 62.268 61.300 0.285 0.000 1.467 148 I CB 0.232 38.486 38.000 0.423 0.000 1.087 148 I HN 0.496 nan 8.210 nan 0.000 0.467 149 G N 0.680 109.667 108.800 0.312 0.000 2.140 149 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.211 149 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.211 149 G C 0.051 175.130 174.900 0.298 0.000 1.013 149 G CA -0.699 44.558 45.100 0.263 0.000 0.705 149 G HN 0.101 nan 8.290 nan 0.000 0.508 150 F N -0.000 120.041 119.950 0.151 0.000 2.410 150 F HA 0.665 5.188 4.527 -0.006 0.000 0.334 150 F C 1.221 177.181 175.800 0.267 0.000 1.134 150 F CA -0.551 57.571 58.000 0.204 0.000 1.227 150 F CB 0.750 39.876 39.000 0.210 0.000 1.194 150 F HN -0.005 nan 8.300 nan 0.000 0.571 151 L N 1.350 122.825 121.223 0.420 0.000 2.329 151 L HA 0.354 4.690 4.340 -0.006 0.000 0.279 151 L C -0.040 176.990 176.870 0.267 0.000 1.014 151 L CA -0.982 54.047 54.840 0.315 0.000 0.814 151 L CB 1.619 43.778 42.059 0.167 0.000 1.257 151 L HN 0.565 nan 8.230 nan 0.000 0.424 152 E N 1.967 122.219 120.200 0.087 0.000 2.480 152 E HA -0.064 4.283 4.350 -0.006 0.000 0.258 152 E C 0.264 176.793 176.600 -0.118 0.000 0.984 152 E CA 0.377 56.564 56.400 -0.355 0.000 0.930 152 E CB 0.689 30.207 29.700 -0.304 0.000 0.936 152 E HN 0.579 nan 8.360 nan 0.000 0.466 153 E N 2.422 122.561 120.200 -0.101 0.000 2.413 153 E HA 0.199 4.545 4.350 -0.006 0.000 0.203 153 E C 0.198 176.787 176.600 -0.018 0.000 0.957 153 E CA 0.324 56.717 56.400 -0.012 0.000 0.950 153 E CB 1.018 30.744 29.700 0.042 0.000 0.957 153 E HN 0.715 nan 8.360 nan 0.000 0.497 154 G N 0.808 109.595 108.800 -0.022 0.000 2.352 154 G HA2 0.092 4.049 3.960 -0.006 0.000 0.302 154 G HA3 0.092 4.049 3.960 -0.006 0.000 0.302 154 G C -1.641 173.301 174.900 0.070 0.000 1.370 154 G CA -0.969 44.135 45.100 0.006 0.000 0.918 154 G HN -0.105 nan 8.290 nan 0.000 0.610 155 K N -0.208 120.231 120.400 0.066 0.000 2.207 155 K HA 0.718 5.034 4.320 -0.006 0.000 0.255 155 K C -0.081 176.602 176.600 0.138 0.000 0.941 155 K CA -0.466 55.882 56.287 0.102 0.000 0.825 155 K CB 2.309 34.834 32.500 0.041 0.000 1.119 155 K HN 0.851 nan 8.250 nan 0.000 0.430 156 A N 3.786 126.735 122.820 0.215 0.000 2.260 156 A HA 0.254 4.570 4.320 -0.006 0.000 0.312 156 A C -0.233 177.416 177.584 0.108 0.000 1.321 156 A CA -0.642 51.502 52.037 0.178 0.000 0.928 156 A CB 0.122 19.296 19.000 0.290 0.000 1.158 156 A HN 0.711 nan 8.150 nan 0.000 0.542 157 R N 2.650 123.195 120.500 0.075 0.000 2.522 157 R HA 0.152 4.489 4.340 -0.006 0.000 0.284 157 R C -0.763 175.586 176.300 0.082 0.000 1.032 157 R CA -0.061 56.076 56.100 0.061 0.000 1.049 157 R CB 0.086 30.418 30.300 0.053 0.000 0.956 157 R HN 0.729 nan 8.270 nan 0.000 0.422 158 D N 1.575 122.023 120.400 0.081 0.000 2.708 158 D HA -0.153 4.483 4.640 -0.006 0.000 0.236 158 D C 1.101 177.477 176.300 0.127 0.000 1.146 158 D CA 1.473 55.558 54.000 0.142 0.000 0.662 158 D CB -1.168 39.796 40.800 0.275 0.000 1.059 158 D HN 0.931 nan 8.370 nan 0.000 0.428 159 G N -1.040 107.817 108.800 0.096 0.000 2.572 159 G HA2 0.154 4.110 3.960 -0.006 0.000 0.216 159 G HA3 0.154 4.110 3.960 -0.006 0.000 0.216 159 G C 0.709 175.650 174.900 0.069 0.000 1.133 159 G CA 0.063 45.219 45.100 0.093 0.000 0.791 159 G HN 0.382 nan 8.290 nan 0.000 0.538 160 L N -1.157 120.105 121.223 0.065 0.000 2.322 160 L HA 0.607 4.943 4.340 -0.006 0.000 0.269 160 L C -1.359 175.551 176.870 0.066 0.000 1.012 160 L CA -1.322 53.536 54.840 0.030 0.000 0.815 160 L CB 2.552 44.628 42.059 0.028 0.000 1.295 160 L HN 0.057 nan 8.230 nan 0.000 0.438 161 Y N 2.169 122.367 120.300 -0.170 0.000 2.681 161 Y HA 0.396 4.943 4.550 -0.005 0.000 0.347 161 Y C -0.882 174.911 175.900 -0.180 0.000 1.029 161 Y CA -0.527 57.471 58.100 -0.170 0.000 1.279 161 Y CB 1.376 39.738 38.460 -0.162 0.000 1.096 161 Y HN 0.075 nan 8.280 nan 0.000 0.580 162 V N 5.346 125.067 119.914 -0.322 0.000 2.293 162 V HA 0.256 4.372 4.120 -0.006 0.000 0.275 162 V C -0.454 175.569 176.094 -0.119 0.000 1.021 162 V CA -0.955 61.268 62.300 -0.128 0.000 0.815 162 V CB 0.655 32.492 31.823 0.024 0.000 1.025 162 V HN 0.817 nan 8.190 nan 0.000 0.448 163 N N 4.579 123.244 118.700 -0.058 0.000 2.537 163 N HA -0.155 4.581 4.740 -0.006 0.000 0.286 163 N C 0.609 176.047 175.510 -0.120 0.000 1.245 163 N CA 1.427 54.461 53.050 -0.026 0.000 0.704 163 N CB -0.400 38.093 38.487 0.010 0.000 0.910 163 N HN 1.400 nan 8.380 nan 0.000 0.542 167 H N 1.468 120.465 119.070 -0.122 0.000 2.834 167 H HA 0.273 4.825 4.556 -0.006 0.000 0.369 167 H C -0.717 174.553 175.328 -0.098 0.000 1.174 167 H CA -0.914 55.034 56.048 -0.167 0.000 1.165 167 H CB 1.722 31.400 29.762 -0.139 0.000 1.820 167 H HN 0.636 nan 8.280 nan 0.000 0.558 168 D N 0.874 121.301 120.400 0.045 0.000 2.313 168 D HA 0.252 4.888 4.640 -0.006 0.000 0.247 168 D C 0.253 176.563 176.300 0.017 0.000 1.094 168 D CA -0.278 53.737 54.000 0.024 0.000 0.925 168 D CB 1.236 42.040 40.800 0.006 0.000 1.188 168 D HN 0.177 nan 8.370 nan 0.000 0.430 169 L N 1.184 122.418 121.223 0.018 0.000 2.317 169 L HA 0.404 4.740 4.340 -0.006 0.000 0.281 169 L C -0.103 176.738 176.870 -0.050 0.000 1.024 169 L CA -1.020 53.786 54.840 -0.056 0.000 0.810 169 L CB 1.858 43.858 42.059 -0.098 0.000 1.240 169 L HN 0.066 nan 8.230 nan 0.000 0.427 170 V N 3.968 123.824 119.914 -0.096 0.000 2.532 170 V HA 0.433 4.549 4.120 -0.006 0.000 0.295 170 V C -1.269 174.729 176.094 -0.160 0.000 1.041 170 V CA -0.219 62.035 62.300 -0.076 0.000 0.926 170 V CB 1.644 33.436 31.823 -0.051 0.000 0.992 170 V HN 0.508 nan 8.190 nan 0.000 0.457 171 Y N 5.518 125.739 120.300 -0.130 0.000 2.341 171 Y HA 0.640 5.186 4.550 -0.007 0.000 0.338 171 Y C -0.790 175.024 175.900 -0.144 0.000 0.965 171 Y CA -0.319 57.761 58.100 -0.033 0.000 1.108 171 Y CB 1.928 40.391 38.460 0.004 0.000 1.180 171 Y HN 0.641 nan 8.280 nan 0.000 0.458 172 Y N 1.192 121.645 120.300 0.254 0.000 2.429 172 Y HA 0.597 5.143 4.550 -0.007 0.000 0.342 172 Y C -0.068 176.087 175.900 0.425 0.000 1.004 172 Y CA -0.905 57.373 58.100 0.296 0.000 1.075 172 Y CB 2.134 40.738 38.460 0.239 0.000 1.214 172 Y HN 0.517 nan 8.280 nan 0.000 0.455 173 S N 2.843 118.837 115.700 0.490 0.000 2.566 173 S HA 0.801 5.267 4.470 -0.006 0.000 0.298 173 S C -1.605 173.061 174.600 0.111 0.000 1.083 173 S CA -0.851 57.541 58.200 0.321 0.000 0.978 173 S CB 2.284 65.583 63.200 0.165 0.000 1.073 173 S HN 0.549 nan 8.310 nan 0.000 0.491 174 L N 1.909 123.016 121.223 -0.193 0.000 2.406 174 L HA 0.602 4.938 4.340 -0.006 0.000 0.272 174 L C -1.507 175.313 176.870 -0.084 0.000 0.980 174 L CA -0.716 53.870 54.840 -0.424 0.000 0.831 174 L CB 1.139 42.349 42.059 -1.414 0.000 1.253 174 L HN 0.809 nan 8.230 nan 0.000 0.406 175 L N 4.874 126.059 121.223 -0.064 0.000 2.334 175 L HA 0.385 4.722 4.340 -0.006 0.000 0.277 175 L C 1.460 178.139 176.870 -0.318 0.000 1.075 175 L CA -0.557 54.226 54.840 -0.096 0.000 0.804 175 L CB 1.510 43.526 42.059 -0.072 0.000 1.174 175 L HN 0.828 nan 8.230 nan 0.000 0.438 176 K N 2.901 122.903 120.400 -0.662 0.000 2.034 176 K HA -0.216 4.100 4.320 -0.006 0.000 0.214 176 K C 2.032 178.385 176.600 -0.412 0.000 1.051 176 K CA 2.135 57.733 56.287 -1.149 0.000 0.931 176 K CB -0.030 31.915 32.500 -0.926 0.000 0.715 176 K HN 0.669 nan 8.250 nan 0.000 0.446 177 R N 0.595 120.962 120.500 -0.222 0.000 2.200 177 R HA -0.141 4.195 4.340 -0.006 0.000 0.234 177 R C 0.383 176.671 176.300 -0.020 0.000 1.127 177 R CA 1.669 57.718 56.100 -0.086 0.000 0.989 177 R CB -0.386 29.873 30.300 -0.068 0.000 0.869 177 R HN 0.309 nan 8.270 nan 0.000 0.459 178 E N -0.156 120.035 120.200 -0.016 0.000 2.301 178 E HA 0.018 4.364 4.350 -0.006 0.000 0.195 178 E C -1.115 175.614 176.600 0.215 0.000 1.171 178 E CA -0.065 56.371 56.400 0.061 0.000 1.142 178 E CB -0.011 29.715 29.700 0.044 0.000 1.218 178 E HN 0.268 nan 8.360 nan 0.000 0.448 179 W N 0.000 121.220 121.300 -0.133 0.000 2.388 179 W HA 0.000 4.657 4.660 -0.006 0.000 0.303 179 W CA 0.000 57.285 57.345 -0.099 0.000 1.226 179 W CB 0.000 29.364 29.460 -0.161 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535