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 1g8k_1_B DATA FIRST_RESID 1 DATA SEQUENCE RTTLAYPATA VSVAKNLAAN EPVSFTYPDT SSPCVAVKLG APVPGGVGPD DATA SEQUENCE DDIVAYSVLC THMGcPTSYD SSSKTFSCPc HFTEFDAEKA GQMICGEATA DATA SEQUENCE DLPRVLLRYD AASDALTAVG VDGLIYGRQA NVI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 2 T N -2.519 112.038 114.554 0.006 0.000 3.023 2 T HA 0.107 4.457 4.350 0.000 0.000 0.253 2 T C 0.671 175.380 174.700 0.015 0.000 1.038 2 T CA 0.727 62.832 62.100 0.008 0.000 0.962 2 T CB 0.109 68.984 68.868 0.012 0.000 1.018 2 T HN 0.740 nan 8.240 nan 0.000 0.521 3 T N 0.728 115.294 114.554 0.020 0.000 2.925 3 T HA 0.723 5.073 4.350 0.000 0.000 0.285 3 T C -0.007 174.694 174.700 0.002 0.000 1.021 3 T CA -1.049 61.075 62.100 0.040 0.000 1.042 3 T CB 1.287 70.197 68.868 0.071 0.000 1.037 3 T HN 0.221 nan 8.240 nan 0.000 0.481 4 L N 1.225 122.435 121.223 -0.022 0.000 2.456 4 L HA 0.575 4.915 4.340 0.000 0.000 0.257 4 L C 0.775 177.546 176.870 -0.165 0.000 1.162 4 L CA -1.204 53.526 54.840 -0.182 0.000 0.808 4 L CB 0.565 42.367 42.059 -0.427 0.000 1.136 4 L HN 0.928 nan 8.230 nan 0.000 0.466 5 A N 2.020 124.713 122.820 -0.212 0.000 2.582 5 A HA 0.452 4.773 4.320 0.000 0.000 0.336 5 A C -0.970 176.523 177.584 -0.151 0.000 1.445 5 A CA -0.300 51.677 52.037 -0.101 0.000 0.997 5 A CB -0.503 18.454 19.000 -0.072 0.000 1.148 5 A HN 0.499 nan 8.150 nan 0.000 0.514 6 Y N 2.516 122.823 120.300 0.012 0.000 2.299 6 Y HA 0.410 4.960 4.550 0.000 0.000 0.326 6 Y C -1.548 174.389 175.900 0.061 0.000 1.164 6 Y CA -1.464 56.649 58.100 0.021 0.000 1.234 6 Y CB 0.567 39.093 38.460 0.110 0.000 1.219 6 Y HN 0.527 nan 8.280 nan 0.000 0.497 7 P HA 0.354 nan 4.420 nan 0.000 0.274 7 P C -1.426 176.075 177.300 0.335 0.000 1.256 7 P CA -0.679 62.541 63.100 0.200 0.000 0.795 7 P CB 0.786 32.567 31.700 0.135 0.000 1.038 8 A N 0.645 123.594 122.820 0.216 0.000 2.277 8 A HA 0.537 4.857 4.320 0.000 0.000 0.318 8 A C -0.347 177.319 177.584 0.137 0.000 1.339 8 A CA -0.261 51.867 52.037 0.152 0.000 0.875 8 A CB -0.154 18.891 19.000 0.074 0.000 1.158 8 A HN 0.405 nan 8.150 nan 0.000 0.514 9 T N 2.611 117.251 114.554 0.143 0.000 2.772 9 T HA 0.539 4.889 4.350 0.000 0.000 0.288 9 T C 0.488 175.167 174.700 -0.036 0.000 0.994 9 T CA 0.049 62.220 62.100 0.119 0.000 0.951 9 T CB 1.185 70.252 68.868 0.332 0.000 0.933 9 T HN 0.995 nan 8.240 nan 0.000 0.447 10 A N 3.429 126.230 122.820 -0.032 0.000 2.520 10 A HA 0.375 4.695 4.320 0.000 0.000 0.245 10 A C 1.132 178.624 177.584 -0.153 0.000 1.072 10 A CA -0.215 51.770 52.037 -0.086 0.000 0.761 10 A CB 0.107 19.078 19.000 -0.048 0.000 1.004 10 A HN 0.741 nan 8.150 nan 0.000 0.499 11 V N 1.865 121.631 119.914 -0.247 0.000 2.602 11 V HA 0.274 4.394 4.120 0.000 0.000 0.235 11 V C 1.133 177.103 176.094 -0.206 0.000 1.087 11 V CA 1.632 63.703 62.300 -0.381 0.000 1.117 11 V CB 0.243 31.690 31.823 -0.626 0.000 0.820 11 V HN 0.997 nan 8.190 nan 0.000 0.490 12 S N -1.961 113.646 115.700 -0.155 0.000 2.669 12 S HA 0.447 4.917 4.470 0.000 0.000 0.266 12 S C -1.601 172.969 174.600 -0.051 0.000 1.149 12 S CA 0.063 58.213 58.200 -0.083 0.000 0.842 12 S CB 1.382 64.539 63.200 -0.070 0.000 1.160 12 S HN 0.527 nan 8.310 nan 0.000 0.487 13 V N 1.256 121.158 119.914 -0.020 0.000 2.743 13 V HA 0.883 5.003 4.120 0.000 0.000 0.301 13 V C 1.439 177.551 176.094 0.030 0.000 1.057 13 V CA 0.332 62.643 62.300 0.018 0.000 1.006 13 V CB 0.609 32.444 31.823 0.020 0.000 1.024 13 V HN 1.265 nan 8.190 nan 0.000 0.473 14 A N 1.905 124.778 122.820 0.088 0.000 1.933 14 A HA -0.081 4.239 4.320 0.000 0.000 0.218 14 A C 1.997 179.574 177.584 -0.012 0.000 1.175 14 A CA 1.724 53.770 52.037 0.016 0.000 0.628 14 A CB -0.630 18.341 19.000 -0.049 0.000 0.814 14 A HN 0.934 nan 8.150 nan 0.000 0.444 15 K N -0.306 120.104 120.400 0.017 0.000 2.362 15 K HA -0.071 4.249 4.320 0.000 0.000 0.200 15 K C 0.968 177.566 176.600 -0.002 0.000 1.046 15 K CA 0.986 57.274 56.287 0.003 0.000 0.952 15 K CB -0.109 32.401 32.500 0.016 0.000 0.753 15 K HN 0.366 nan 8.250 nan 0.000 0.466 16 N N 0.262 118.961 118.700 -0.002 0.000 2.446 16 N HA -0.009 4.731 4.740 0.000 0.000 0.179 16 N C -0.235 175.270 175.510 -0.009 0.000 1.054 16 N CA 0.377 53.425 53.050 -0.004 0.000 0.905 16 N CB 0.126 38.610 38.487 -0.005 0.000 0.973 16 N HN -0.027 nan 8.380 nan 0.000 0.448 17 L N 0.952 122.165 121.223 -0.017 0.000 2.367 17 L HA 0.352 4.693 4.340 0.000 0.000 0.275 17 L C 0.424 177.286 176.870 -0.013 0.000 1.129 17 L CA -0.541 54.288 54.840 -0.018 0.000 0.839 17 L CB 0.600 42.640 42.059 -0.032 0.000 1.133 17 L HN -0.018 nan 8.230 nan 0.000 0.453 18 A N 3.328 126.145 122.820 -0.004 0.000 2.304 18 A HA 0.780 5.101 4.320 0.000 0.000 0.301 18 A C 0.112 177.699 177.584 0.005 0.000 1.132 18 A CA -0.397 51.641 52.037 0.002 0.000 0.819 18 A CB 0.576 19.582 19.000 0.010 0.000 1.094 18 A HN 0.859 nan 8.150 nan 0.000 0.492 19 A N 2.141 124.965 122.820 0.007 0.000 2.566 19 A HA 0.348 4.668 4.320 0.000 0.000 0.245 19 A C 0.971 178.576 177.584 0.035 0.000 1.056 19 A CA 0.756 52.802 52.037 0.015 0.000 0.757 19 A CB -0.718 18.290 19.000 0.012 0.000 0.979 19 A HN 1.686 nan 8.150 nan 0.000 0.508 20 N N -0.568 118.163 118.700 0.051 0.000 2.741 20 N HA -0.177 4.563 4.740 0.000 0.000 0.251 20 N C -0.466 175.112 175.510 0.114 0.000 1.112 20 N CA 1.669 54.782 53.050 0.105 0.000 0.750 20 N CB -0.830 37.725 38.487 0.113 0.000 1.119 20 N HN 0.833 nan 8.380 nan 0.000 0.561 21 E N 0.718 120.950 120.200 0.053 0.000 2.101 21 E HA 0.363 4.713 4.350 0.000 0.000 0.260 21 E C -2.435 174.170 176.600 0.009 0.000 0.897 21 E CA -2.107 54.323 56.400 0.049 0.000 0.744 21 E CB 0.844 30.565 29.700 0.035 0.000 1.140 21 E HN 0.182 nan 8.360 nan 0.000 0.419 22 P HA -0.002 nan 4.420 nan 0.000 0.268 22 P C -0.615 176.700 177.300 0.026 0.000 1.205 22 P CA -0.168 62.894 63.100 -0.063 0.000 0.771 22 P CB 0.997 32.615 31.700 -0.137 0.000 0.858 23 V N 3.046 122.996 119.914 0.059 0.000 2.384 23 V HA 0.195 4.315 4.120 0.000 0.000 0.287 23 V C 0.519 176.744 176.094 0.217 0.000 1.020 23 V CA -0.322 62.044 62.300 0.109 0.000 0.850 23 V CB 1.518 33.385 31.823 0.072 0.000 0.987 23 V HN 0.548 nan 8.190 nan 0.000 0.436 24 S N 5.621 121.437 115.700 0.192 0.000 2.562 24 S HA 0.840 5.310 4.470 0.000 0.000 0.275 24 S C -0.570 174.219 174.600 0.315 0.000 1.281 24 S CA -0.327 57.992 58.200 0.197 0.000 1.045 24 S CB 0.623 63.893 63.200 0.116 0.000 0.962 24 S HN 0.670 nan 8.310 nan 0.000 0.503 25 F N -1.021 118.957 119.950 0.047 0.000 2.741 25 F HA 0.697 5.224 4.527 0.000 0.000 0.311 25 F C -0.579 175.265 175.800 0.074 0.000 1.149 25 F CA -1.191 56.840 58.000 0.052 0.000 0.930 25 F CB 0.724 39.749 39.000 0.042 0.000 1.312 25 F HN 0.460 nan 8.300 nan 0.000 0.450 26 T N -0.421 114.225 114.554 0.154 0.000 2.859 26 T HA 0.741 5.091 4.350 0.000 0.000 0.281 26 T C -1.612 173.219 174.700 0.219 0.000 1.005 26 T CA -0.676 61.441 62.100 0.028 0.000 1.025 26 T CB 1.784 70.683 68.868 0.051 0.000 0.977 26 T HN 1.168 nan 8.240 nan 0.000 0.458 27 Y N 2.775 123.044 120.300 -0.051 0.000 2.457 27 Y HA 0.392 4.942 4.550 0.000 0.000 0.322 27 Y C -2.621 173.293 175.900 0.023 0.000 1.218 27 Y CA -1.700 56.440 58.100 0.067 0.000 1.116 27 Y CB 2.261 40.839 38.460 0.197 0.000 1.335 27 Y HN 0.496 nan 8.280 nan 0.000 0.452 28 P HA 0.137 nan 4.420 nan 0.000 0.257 28 P C -1.176 175.935 177.300 -0.315 0.000 1.281 28 P CA 0.800 63.383 63.100 -0.863 0.000 0.826 28 P CB 0.467 31.720 31.700 -0.745 0.000 1.237 29 D N -3.344 116.962 120.400 -0.157 0.000 2.643 29 D HA 0.106 4.746 4.640 0.000 0.000 0.283 29 D C 0.799 177.084 176.300 -0.025 0.000 1.242 29 D CA -0.560 53.397 54.000 -0.071 0.000 0.863 29 D CB -0.167 40.584 40.800 -0.080 0.000 1.382 29 D HN -0.280 nan 8.370 nan 0.000 0.444 30 T N -2.707 111.844 114.554 -0.005 0.000 3.098 30 T HA -0.030 4.320 4.350 0.000 0.000 0.266 30 T C 1.084 175.783 174.700 -0.002 0.000 1.145 30 T CA 0.842 62.947 62.100 0.008 0.000 1.092 30 T CB -0.432 68.445 68.868 0.015 0.000 0.908 30 T HN 0.238 nan 8.240 nan 0.000 0.526 31 S N 0.758 116.449 115.700 -0.014 0.000 2.556 31 S HA 0.303 4.773 4.470 0.000 0.000 0.216 31 S C 0.720 175.312 174.600 -0.014 0.000 0.970 31 S CA -0.362 57.832 58.200 -0.011 0.000 0.912 31 S CB 0.174 63.365 63.200 -0.015 0.000 0.790 31 S HN 0.511 nan 8.310 nan 0.000 0.504 32 S N 3.897 119.580 115.700 -0.029 0.000 2.516 32 S HA 0.373 4.843 4.470 0.000 0.000 0.268 32 S C -2.890 171.666 174.600 -0.074 0.000 1.251 32 S CA -1.820 56.355 58.200 -0.041 0.000 1.153 32 S CB 0.592 63.761 63.200 -0.053 0.000 1.009 32 S HN 0.078 nan 8.310 nan 0.000 0.479 33 P HA 0.407 nan 4.420 nan 0.000 0.279 33 P C -0.692 176.477 177.300 -0.217 0.000 1.239 33 P CA -0.334 62.692 63.100 -0.124 0.000 0.789 33 P CB 0.713 32.377 31.700 -0.061 0.000 0.933 34 C N 1.975 121.032 119.300 -0.405 0.000 3.080 34 C HA 0.667 5.127 4.460 0.000 0.000 0.307 34 C C -0.211 174.523 174.990 -0.426 0.000 1.311 34 C CA -0.451 58.226 59.018 -0.568 0.000 1.533 34 C CB 2.269 29.290 27.740 -1.199 0.000 1.970 34 C HN 0.358 nan 8.230 nan 0.000 0.467 35 V N 1.388 121.209 119.914 -0.155 0.000 2.760 35 V HA 0.810 4.930 4.120 0.000 0.000 0.309 35 V C -0.077 176.212 176.094 0.326 0.000 1.077 35 V CA -0.173 62.224 62.300 0.162 0.000 0.910 35 V CB 1.806 33.790 31.823 0.269 0.000 1.008 35 V HN 1.139 nan 8.190 nan 0.000 0.424 36 A N 3.694 126.741 122.820 0.379 0.000 2.340 36 A HA 0.957 5.277 4.320 0.000 0.000 0.331 36 A C -1.046 176.575 177.584 0.061 0.000 1.140 36 A CA -0.705 51.462 52.037 0.216 0.000 0.801 36 A CB 1.956 21.018 19.000 0.103 0.000 1.234 36 A HN 1.248 nan 8.150 nan 0.000 0.469 37 V N 1.961 121.882 119.914 0.013 0.000 2.891 37 V HA 0.511 4.631 4.120 0.000 0.000 0.304 37 V C -0.801 175.281 176.094 -0.020 0.000 1.171 37 V CA -0.765 61.502 62.300 -0.056 0.000 0.943 37 V CB 1.961 33.645 31.823 -0.231 0.000 1.037 37 V HN 0.992 nan 8.190 nan 0.000 0.427 38 K N 5.837 126.223 120.400 -0.023 0.000 2.285 38 K HA 0.440 4.760 4.320 0.000 0.000 0.286 38 K C 0.403 177.008 176.600 0.010 0.000 1.072 38 K CA -0.495 55.780 56.287 -0.019 0.000 0.913 38 K CB 1.174 33.655 32.500 -0.032 0.000 1.067 38 K HN 0.818 nan 8.250 nan 0.000 0.479 39 L N 3.291 124.530 121.223 0.027 0.000 2.217 39 L HA 0.019 4.359 4.340 0.000 0.000 0.211 39 L C 1.508 178.404 176.870 0.043 0.000 1.107 39 L CA 1.213 56.088 54.840 0.060 0.000 0.783 39 L CB -0.176 41.931 42.059 0.080 0.000 0.919 39 L HN 1.163 nan 8.230 nan 0.000 0.442 40 G N -0.728 108.083 108.800 0.019 0.000 2.259 40 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 40 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 40 G C 0.195 175.099 174.900 0.007 0.000 1.001 40 G CA -0.111 44.996 45.100 0.011 0.000 0.627 40 G HN 0.585 nan 8.290 nan 0.000 0.501 41 A N 0.884 123.712 122.820 0.014 0.000 2.449 41 A HA 0.858 5.179 4.320 0.000 0.000 0.302 41 A C -2.767 174.824 177.584 0.012 0.000 1.048 41 A CA -1.081 50.962 52.037 0.011 0.000 0.708 41 A CB 2.055 21.065 19.000 0.017 0.000 1.274 41 A HN 0.244 nan 8.150 nan 0.000 0.410 42 P HA 0.301 nan 4.420 nan 0.000 0.266 42 P C -0.258 177.053 177.300 0.019 0.000 1.195 42 P CA 0.316 63.419 63.100 0.005 0.000 0.768 42 P CB 0.812 32.511 31.700 -0.002 0.000 0.838 43 V N -0.240 119.688 119.914 0.023 0.000 2.925 43 V HA 0.596 4.716 4.120 0.000 0.000 0.311 43 V C -2.875 173.237 176.094 0.030 0.000 1.104 43 V CA -3.190 59.134 62.300 0.039 0.000 0.954 43 V CB 1.290 33.152 31.823 0.066 0.000 1.022 43 V HN 0.238 nan 8.190 nan 0.000 0.427 44 P HA 0.333 nan 4.420 nan 0.000 0.262 44 P C 1.052 178.365 177.300 0.022 0.000 1.182 44 P CA 1.825 64.941 63.100 0.026 0.000 0.761 44 P CB 0.697 32.416 31.700 0.032 0.000 0.795 45 G N 1.827 110.631 108.800 0.007 0.000 2.205 45 G HA2 -0.185 3.775 3.960 0.000 0.000 0.261 45 G HA3 -0.185 3.775 3.960 0.000 0.000 0.261 45 G C 0.644 175.532 174.900 -0.020 0.000 0.980 45 G CA -0.104 44.992 45.100 -0.006 0.000 0.632 45 G HN 0.913 nan 8.290 nan 0.000 0.533 46 G N -0.563 108.230 108.800 -0.011 0.000 2.527 46 G HA2 0.675 4.635 3.960 0.000 0.000 0.248 46 G HA3 0.675 4.635 3.960 0.000 0.000 0.248 46 G C 0.441 175.316 174.900 -0.042 0.000 1.231 46 G CA 0.608 45.693 45.100 -0.026 0.000 0.838 46 G HN 1.589 nan 8.290 nan 0.000 0.570 47 V N -0.386 119.490 119.914 -0.064 0.000 3.204 47 V HA 1.043 5.163 4.120 0.000 0.000 0.316 47 V C 0.770 176.752 176.094 -0.188 0.000 1.160 47 V CA 0.000 62.255 62.300 -0.075 0.000 1.044 47 V CB 0.961 32.772 31.823 -0.020 0.000 1.136 47 V HN 2.473 nan 8.190 nan 0.000 0.455 48 G N 0.443 109.028 108.800 -0.358 0.000 2.712 48 G HA2 -0.043 3.917 3.960 0.000 0.000 0.683 48 G HA3 -0.043 3.917 3.960 0.000 0.000 0.683 48 G C -1.756 172.857 174.900 -0.477 0.000 1.320 48 G CA -0.103 44.520 45.100 -0.795 0.000 0.847 48 G HN 0.851 nan 8.290 nan 0.000 0.553 49 P HA -0.018 nan 4.420 nan 0.000 0.219 49 P C 0.767 177.995 177.300 -0.119 0.000 1.146 49 P CA 1.976 64.962 63.100 -0.190 0.000 0.808 49 P CB 0.149 31.767 31.700 -0.137 0.000 0.779 50 D N -0.684 119.637 120.400 -0.131 0.000 2.368 50 D HA 0.008 4.648 4.640 0.000 0.000 0.218 50 D C -0.168 176.092 176.300 -0.068 0.000 1.112 50 D CA -0.155 53.798 54.000 -0.078 0.000 0.834 50 D CB -0.572 40.189 40.800 -0.064 0.000 0.953 50 D HN -0.161 nan 8.370 nan 0.000 0.505 51 D N 1.371 121.718 120.400 -0.088 0.000 2.692 51 D HA -0.201 4.439 4.640 0.000 0.000 0.233 51 D C -0.134 176.140 176.300 -0.043 0.000 1.172 51 D CA 1.144 55.106 54.000 -0.062 0.000 0.636 51 D CB -0.842 39.938 40.800 -0.034 0.000 1.028 51 D HN 0.590 nan 8.370 nan 0.000 0.419 52 D N -1.122 119.244 120.400 -0.057 0.000 2.539 52 D HA 0.094 4.734 4.640 0.000 0.000 0.232 52 D C 0.596 176.880 176.300 -0.026 0.000 1.256 52 D CA -0.241 53.743 54.000 -0.026 0.000 0.810 52 D CB -0.092 40.697 40.800 -0.019 0.000 1.090 52 D HN 0.279 nan 8.370 nan 0.000 0.519 53 I N 1.848 122.382 120.570 -0.059 0.000 2.331 53 I HA 0.362 4.533 4.170 0.000 0.000 0.292 53 I C 0.161 176.248 176.117 -0.050 0.000 0.998 53 I CA -1.014 60.252 61.300 -0.057 0.000 1.267 53 I CB 1.644 39.587 38.000 -0.095 0.000 1.386 53 I HN -0.091 nan 8.210 nan 0.000 0.476 54 V N 2.981 122.879 119.914 -0.027 0.000 3.102 54 V HA 1.040 5.160 4.120 0.000 0.000 0.312 54 V C -0.551 175.490 176.094 -0.088 0.000 1.135 54 V CA -0.667 61.585 62.300 -0.081 0.000 1.022 54 V CB 1.805 33.622 31.823 -0.011 0.000 1.056 54 V HN 0.828 nan 8.190 nan 0.000 0.436 55 A N 1.073 123.725 122.820 -0.280 0.000 2.572 55 A HA 0.969 5.289 4.320 0.000 0.000 0.295 55 A C -1.870 175.410 177.584 -0.507 0.000 1.072 55 A CA -0.627 51.329 52.037 -0.134 0.000 0.691 55 A CB 1.765 20.814 19.000 0.082 0.000 1.291 55 A HN 1.165 nan 8.150 nan 0.000 0.404 56 Y N -0.366 119.892 120.300 -0.069 0.000 2.597 56 Y HA 0.607 5.157 4.550 0.000 0.000 0.340 56 Y C 0.618 176.339 175.900 -0.297 0.000 1.097 56 Y CA -0.395 57.569 58.100 -0.227 0.000 1.037 56 Y CB 2.170 40.344 38.460 -0.477 0.000 1.305 56 Y HN 0.753 nan 8.280 nan 0.000 0.463 57 S N 0.523 116.166 115.700 -0.095 0.000 2.564 57 S HA 0.261 4.731 4.470 0.000 0.000 0.278 57 S C 0.591 175.032 174.600 -0.266 0.000 1.333 57 S CA -0.240 57.866 58.200 -0.156 0.000 1.048 57 S CB 0.577 63.721 63.200 -0.093 0.000 0.900 57 S HN 0.783 nan 8.310 nan 0.000 0.505 58 V N 3.954 123.727 119.914 -0.235 0.000 3.647 58 V HA 0.430 4.550 4.120 0.000 0.000 0.279 58 V C 0.261 176.264 176.094 -0.151 0.000 1.314 58 V CA -0.030 62.121 62.300 -0.248 0.000 1.125 58 V CB -0.863 30.903 31.823 -0.095 0.000 0.907 58 V HN 0.694 nan 8.190 nan 0.000 0.434 59 L N 1.690 122.840 121.223 -0.121 0.000 2.319 59 L HA 0.307 4.647 4.340 0.000 0.000 0.280 59 L C 0.654 177.460 176.870 -0.107 0.000 1.099 59 L CA -0.307 54.485 54.840 -0.081 0.000 0.828 59 L CB 0.942 43.013 42.059 0.019 0.000 1.150 59 L HN 0.313 nan 8.230 nan 0.000 0.442 60 C N 3.304 122.551 119.300 -0.089 0.000 2.634 60 C HA 0.015 4.475 4.460 0.000 0.000 0.418 60 C C 2.018 177.028 174.990 0.034 0.000 1.373 60 C CA 0.023 59.052 59.018 0.019 0.000 1.756 60 C CB 0.075 27.880 27.740 0.109 0.000 2.589 60 C HN 0.986 nan 8.230 nan 0.000 0.602 61 T N 1.796 116.415 114.554 0.108 0.000 3.113 61 T HA -0.106 4.244 4.350 0.000 0.000 0.263 61 T C 1.502 176.368 174.700 0.276 0.000 1.143 61 T CA 1.585 63.795 62.100 0.185 0.000 1.090 61 T CB -0.507 68.438 68.868 0.128 0.000 0.922 61 T HN 0.944 nan 8.240 nan 0.000 0.521 62 H N 1.414 120.582 119.070 0.163 0.000 2.266 62 H HA 0.185 4.741 4.556 0.000 0.000 0.308 62 H C 1.239 176.623 175.328 0.094 0.000 1.057 62 H CA 1.078 57.198 56.048 0.121 0.000 1.330 62 H CB 0.068 29.896 29.762 0.110 0.000 1.400 62 H HN 0.358 nan 8.280 nan 0.000 0.503 63 M N -0.827 118.686 119.600 -0.145 0.000 2.511 63 M HA 0.221 4.702 4.480 0.000 0.000 0.387 63 M C 0.743 176.584 176.300 -0.764 0.000 1.112 63 M CA 0.520 55.647 55.300 -0.290 0.000 0.921 63 M CB 2.422 34.864 32.600 -0.263 0.000 1.501 63 M HN 0.572 nan 8.290 nan 0.000 0.538 64 G N 0.747 108.958 108.800 -0.981 0.000 2.175 64 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 64 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 64 G C 0.101 174.647 174.900 -0.590 0.000 0.982 64 G CA -0.336 43.878 45.100 -1.476 0.000 0.641 64 G HN 0.493 nan 8.290 nan 0.000 0.527 65 c N 2.005 120.407 118.600 -0.331 0.000 2.662 65 c HA 0.445 5.015 4.570 0.000 0.000 0.420 65 c C -1.204 172.815 174.090 -0.118 0.000 1.314 65 c CA -0.758 55.461 56.329 -0.183 0.000 1.963 65 c CB 0.609 43.028 42.510 -0.151 0.000 2.686 65 c HN 0.382 nan 8.230 nan 0.000 0.609 66 P HA 0.184 nan 4.420 nan 0.000 0.271 66 P C 0.008 177.319 177.300 0.019 0.000 1.220 66 P CA 0.303 63.387 63.100 -0.026 0.000 0.768 66 P CB 0.501 32.195 31.700 -0.009 0.000 0.848 67 T N -0.335 114.259 114.554 0.066 0.000 2.902 67 T HA 0.605 4.955 4.350 0.000 0.000 0.280 67 T C 0.061 174.895 174.700 0.223 0.000 0.992 67 T CA -0.692 61.504 62.100 0.160 0.000 1.015 67 T CB 0.633 69.655 68.868 0.257 0.000 1.044 67 T HN 0.335 nan 8.240 nan 0.000 0.520 68 S N 0.597 116.431 115.700 0.224 0.000 2.532 68 S HA 0.467 4.937 4.470 0.000 0.000 0.301 68 S C -1.020 173.686 174.600 0.177 0.000 1.083 68 S CA -1.037 57.281 58.200 0.196 0.000 1.025 68 S CB 0.855 64.112 63.200 0.094 0.000 1.056 68 S HN 0.803 nan 8.310 nan 0.000 0.494 69 Y N 2.046 122.319 120.300 -0.045 0.000 2.359 69 Y HA 0.326 4.876 4.550 0.000 0.000 0.334 69 Y C -0.118 175.647 175.900 -0.225 0.000 1.058 69 Y CA -0.126 57.739 58.100 -0.392 0.000 1.244 69 Y CB 0.727 38.942 38.460 -0.407 0.000 1.187 69 Y HN 0.783 nan 8.280 nan 0.000 0.510 70 D N 3.935 123.847 120.400 -0.813 0.000 2.412 70 D HA 0.128 4.768 4.640 0.000 0.000 0.224 70 D C 0.273 176.058 176.300 -0.858 0.000 1.093 70 D CA 0.026 53.677 54.000 -0.582 0.000 0.850 70 D CB 1.672 42.265 40.800 -0.345 0.000 1.046 70 D HN 0.733 nan 8.370 nan 0.000 0.507 71 S N 1.707 117.065 115.700 -0.571 0.000 2.399 71 S HA -0.175 4.296 4.470 0.000 0.000 0.231 71 S C 1.975 176.435 174.600 -0.234 0.000 1.022 71 S CA 1.426 59.411 58.200 -0.359 0.000 0.983 71 S CB -0.003 63.154 63.200 -0.073 0.000 0.803 71 S HN 0.697 nan 8.310 nan 0.000 0.480 72 S N 1.491 117.073 115.700 -0.197 0.000 2.428 72 S HA -0.034 4.436 4.470 0.000 0.000 0.230 72 S C 1.707 176.229 174.600 -0.130 0.000 1.014 72 S CA 1.119 59.243 58.200 -0.126 0.000 0.957 72 S CB -0.287 62.856 63.200 -0.095 0.000 0.784 72 S HN 0.566 nan 8.310 nan 0.000 0.499 73 S N 0.412 115.998 115.700 -0.191 0.000 2.526 73 S HA 0.356 4.826 4.470 0.000 0.000 0.220 73 S C 0.298 174.800 174.600 -0.163 0.000 1.017 73 S CA -0.433 57.678 58.200 -0.149 0.000 0.930 73 S CB -0.424 62.696 63.200 -0.135 0.000 0.856 73 S HN 0.474 nan 8.310 nan 0.000 0.497 74 K N 2.042 122.266 120.400 -0.293 0.000 3.244 74 K HA -0.134 4.186 4.320 0.000 0.000 0.270 74 K C -0.283 176.216 176.600 -0.167 0.000 1.016 74 K CA 0.885 57.039 56.287 -0.222 0.000 0.754 74 K CB -2.520 29.999 32.500 0.032 0.000 1.326 74 K HN 0.792 nan 8.250 nan 0.000 0.465 75 T N -3.010 111.314 114.554 -0.383 0.000 2.887 75 T HA 0.760 5.111 4.350 0.000 0.000 0.292 75 T C -0.550 173.945 174.700 -0.340 0.000 1.087 75 T CA -0.956 61.032 62.100 -0.187 0.000 1.009 75 T CB 1.385 70.201 68.868 -0.086 0.000 1.203 75 T HN 0.080 nan 8.240 nan 0.000 0.518 76 F N 0.779 120.782 119.950 0.087 0.000 2.467 76 F HA 0.650 5.177 4.527 0.000 0.000 0.336 76 F C 0.511 176.400 175.800 0.149 0.000 1.123 76 F CA -0.594 57.491 58.000 0.141 0.000 0.964 76 F CB 2.395 41.483 39.000 0.146 0.000 1.136 76 F HN 0.561 nan 8.300 nan 0.000 0.447 77 S N 2.211 118.049 115.700 0.231 0.000 2.454 77 S HA 0.393 4.863 4.470 0.000 0.000 0.306 77 S C -1.054 173.625 174.600 0.132 0.000 1.100 77 S CA -0.626 57.654 58.200 0.134 0.000 1.087 77 S CB 1.450 64.680 63.200 0.051 0.000 1.019 77 S HN 0.762 nan 8.310 nan 0.000 0.480 78 C N 6.549 125.900 119.300 0.085 0.000 2.295 78 C HA 0.572 5.032 4.460 0.000 0.000 0.331 78 C C -1.225 173.694 174.990 -0.119 0.000 1.280 78 C CA -2.104 56.925 59.018 0.019 0.000 1.746 78 C CB 0.514 28.281 27.740 0.044 0.000 2.328 78 C HN 0.710 nan 8.230 nan 0.000 0.521 79 P HA 0.057 nan 4.420 nan 0.000 0.241 79 P C 1.248 178.234 177.300 -0.524 0.000 1.191 79 P CA 0.795 63.762 63.100 -0.222 0.000 0.771 79 P CB 0.020 31.662 31.700 -0.096 0.000 0.929 80 c N -0.773 117.482 118.600 -0.575 0.000 2.544 80 c HA 0.026 4.596 4.570 0.000 0.000 0.280 80 c C 1.798 175.077 174.090 -1.352 0.000 1.295 80 c CA 0.964 56.791 56.329 -0.838 0.000 1.702 80 c CB -1.778 40.329 42.510 -0.673 0.000 2.090 80 c HN 0.382 nan 8.230 nan 0.000 0.493 81 H N -2.261 116.433 119.070 -0.627 0.000 2.750 81 H HA 0.349 4.905 4.556 0.000 0.000 0.252 81 H C 0.109 175.164 175.328 -0.454 0.000 1.176 81 H CA -0.338 55.380 56.048 -0.550 0.000 0.987 81 H CB -0.159 29.542 29.762 -0.101 0.000 1.810 81 H HN 0.286 nan 8.280 nan 0.000 0.630 82 F N -0.836 119.112 119.950 -0.004 0.000 2.926 82 F HA -0.286 4.241 4.527 0.000 0.000 0.288 82 F C 0.162 175.911 175.800 -0.084 0.000 0.756 82 F CA 0.495 58.472 58.000 -0.038 0.000 1.292 82 F CB -2.542 36.438 39.000 -0.033 0.000 1.482 82 F HN 0.074 nan 8.300 nan 0.000 0.400 83 T N 0.705 115.211 114.554 -0.080 0.000 2.918 83 T HA 0.371 4.721 4.350 0.000 0.000 0.302 83 T C 0.113 174.639 174.700 -0.290 0.000 1.045 83 T CA -0.071 61.887 62.100 -0.237 0.000 1.114 83 T CB 1.865 70.541 68.868 -0.320 0.000 0.965 83 T HN 0.358 nan 8.240 nan 0.000 0.540 84 E N 1.207 121.148 120.200 -0.432 0.000 2.275 84 E HA 0.497 4.847 4.350 0.000 0.000 0.270 84 E C -1.553 174.773 176.600 -0.458 0.000 0.882 84 E CA -0.664 55.561 56.400 -0.292 0.000 0.758 84 E CB 0.976 30.609 29.700 -0.112 0.000 1.195 84 E HN 0.442 nan 8.360 nan 0.000 0.419 85 F N 1.758 121.741 119.950 0.056 0.000 2.480 85 F HA 0.292 4.819 4.527 0.000 0.000 0.329 85 F C 0.248 176.078 175.800 0.051 0.000 1.091 85 F CA -0.967 57.057 58.000 0.040 0.000 0.972 85 F CB 1.397 40.402 39.000 0.007 0.000 1.150 85 F HN 0.306 nan 8.300 nan 0.000 0.467 86 D N 1.866 122.391 120.400 0.207 0.000 2.380 86 D HA 0.326 4.966 4.640 0.000 0.000 0.230 86 D C 0.770 177.157 176.300 0.144 0.000 1.154 86 D CA 0.052 54.135 54.000 0.138 0.000 0.859 86 D CB 1.663 42.525 40.800 0.103 0.000 1.045 86 D HN 0.655 nan 8.370 nan 0.000 0.495 87 A N 4.038 126.963 122.820 0.175 0.000 2.121 87 A HA -0.119 4.201 4.320 0.000 0.000 0.218 87 A C 1.581 179.359 177.584 0.324 0.000 1.154 87 A CA 1.019 53.212 52.037 0.261 0.000 0.679 87 A CB -0.111 19.145 19.000 0.427 0.000 0.795 87 A HN 0.666 nan 8.150 nan 0.000 0.458 88 E N -0.738 119.588 120.200 0.210 0.000 2.479 88 E HA 0.038 4.388 4.350 0.000 0.000 0.193 88 E C -0.019 176.672 176.600 0.151 0.000 1.049 88 E CA 0.148 56.650 56.400 0.169 0.000 0.870 88 E CB 0.260 30.028 29.700 0.113 0.000 0.944 88 E HN 0.207 nan 8.360 nan 0.000 0.492 89 K N 0.152 120.654 120.400 0.169 0.000 3.123 89 K HA 0.301 4.622 4.320 0.000 0.000 0.209 89 K C -0.295 176.415 176.600 0.183 0.000 1.132 89 K CA -0.283 56.091 56.287 0.144 0.000 0.992 89 K CB 1.154 33.719 32.500 0.109 0.000 0.773 89 K HN 0.071 nan 8.250 nan 0.000 0.458 90 A N 0.509 123.486 122.820 0.262 0.000 2.791 90 A HA -0.163 4.157 4.320 0.000 0.000 0.292 90 A C 1.060 178.864 177.584 0.367 0.000 1.487 90 A CA 1.336 53.565 52.037 0.320 0.000 0.760 90 A CB -2.303 16.796 19.000 0.166 0.000 1.031 90 A HN 0.919 nan 8.150 nan 0.000 0.503 91 G N -1.970 107.008 108.800 0.297 0.000 2.148 91 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 91 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 91 G C 0.103 175.138 174.900 0.224 0.000 0.981 91 G CA 1.231 46.389 45.100 0.096 0.000 0.670 91 G HN 1.977 nan 8.290 nan 0.000 0.528 92 Q N -0.211 119.710 119.800 0.202 0.000 2.308 92 Q HA 0.281 4.621 4.340 0.000 0.000 0.313 92 Q C 0.977 177.098 176.000 0.202 0.000 1.075 92 Q CA 0.047 55.959 55.803 0.182 0.000 0.995 92 Q CB 0.213 29.024 28.738 0.121 0.000 1.107 92 Q HN 0.548 nan 8.270 nan 0.000 0.380 93 M N 5.747 125.456 119.600 0.181 0.000 2.251 93 M HA 0.055 4.535 4.480 0.000 0.000 0.346 93 M C 0.071 176.333 176.300 -0.063 0.000 1.499 93 M CA 0.076 55.368 55.300 -0.013 0.000 1.128 93 M CB 0.495 33.065 32.600 -0.050 0.000 1.809 93 M HN 0.829 nan 8.290 nan 0.000 0.464 94 I N 3.855 124.358 120.570 -0.111 0.000 2.286 94 I HA -0.080 4.090 4.170 0.000 0.000 0.245 94 I C 0.757 176.823 176.117 -0.086 0.000 1.104 94 I CA 0.579 61.836 61.300 -0.071 0.000 1.397 94 I CB 0.211 38.171 38.000 -0.065 0.000 1.072 94 I HN 0.754 nan 8.210 nan 0.000 0.417 95 C N 0.162 119.379 119.300 -0.138 0.000 3.090 95 C HA 0.735 5.195 4.460 0.000 0.000 0.347 95 C C -0.217 174.670 174.990 -0.172 0.000 1.147 95 C CA 0.239 59.188 59.018 -0.116 0.000 1.305 95 C CB 0.665 28.359 27.740 -0.077 0.000 1.692 95 C HN 0.678 nan 8.230 nan 0.000 0.506 96 G N 4.036 112.752 108.800 -0.141 0.000 2.356 96 G HA2 0.308 4.268 3.960 0.000 0.000 0.288 96 G HA3 0.308 4.268 3.960 0.000 0.000 0.288 96 G C -0.570 174.223 174.900 -0.179 0.000 1.302 96 G CA -0.025 44.969 45.100 -0.175 0.000 0.887 96 G HN 0.609 nan 8.290 nan 0.000 0.521 97 E N -0.415 119.616 120.200 -0.281 0.000 2.498 97 E HA 0.417 4.767 4.350 0.000 0.000 0.203 97 E C 1.381 177.796 176.600 -0.307 0.000 1.013 97 E CA 0.533 56.690 56.400 -0.406 0.000 0.927 97 E CB 0.891 30.099 29.700 -0.820 0.000 1.012 97 E HN 0.843 nan 8.360 nan 0.000 0.482 98 A N 1.136 123.885 122.820 -0.119 0.000 2.346 98 A HA 0.305 4.625 4.320 0.000 0.000 0.252 98 A C 1.087 178.734 177.584 0.106 0.000 1.089 98 A CA 0.248 52.361 52.037 0.127 0.000 0.797 98 A CB 0.237 19.411 19.000 0.291 0.000 1.047 98 A HN 0.118 nan 8.150 nan 0.000 0.494 99 T N -2.255 112.384 114.554 0.142 0.000 3.182 99 T HA 0.597 4.947 4.350 0.000 0.000 0.277 99 T C 0.033 174.801 174.700 0.114 0.000 1.013 99 T CA 0.451 62.613 62.100 0.104 0.000 0.900 99 T CB -0.312 68.609 68.868 0.088 0.000 1.098 99 T HN 1.597 nan 8.240 nan 0.000 0.543 100 A N 0.635 123.548 122.820 0.155 0.000 2.549 100 A HA 0.660 4.980 4.320 0.000 0.000 0.297 100 A C -1.213 176.489 177.584 0.197 0.000 1.061 100 A CA -0.857 51.263 52.037 0.138 0.000 0.690 100 A CB 1.219 20.283 19.000 0.107 0.000 1.287 100 A HN 0.197 nan 8.150 nan 0.000 0.402 101 D N 0.367 120.864 120.400 0.162 0.000 2.361 101 D HA 0.295 4.935 4.640 0.000 0.000 0.239 101 D C 0.166 176.467 176.300 0.001 0.000 1.200 101 D CA 0.047 54.160 54.000 0.190 0.000 0.915 101 D CB 0.579 41.476 40.800 0.161 0.000 1.170 101 D HN 0.385 nan 8.370 nan 0.000 0.444 102 L N 2.448 123.528 121.223 -0.238 0.000 2.513 102 L HA 0.146 4.486 4.340 0.000 0.000 0.272 102 L C -2.217 174.596 176.870 -0.096 0.000 1.187 102 L CA -0.822 53.705 54.840 -0.522 0.000 0.895 102 L CB 0.046 41.572 42.059 -0.889 0.000 1.147 102 L HN 0.143 nan 8.230 nan 0.000 0.483 103 P HA 0.099 nan 4.420 nan 0.000 0.264 103 P C -1.180 176.148 177.300 0.047 0.000 1.193 103 P CA -0.020 63.083 63.100 0.004 0.000 0.763 103 P CB 0.450 32.143 31.700 -0.011 0.000 0.810 104 R N 2.311 122.806 120.500 -0.007 0.000 2.297 104 R HA 0.369 4.709 4.340 0.000 0.000 0.308 104 R C -0.637 175.565 176.300 -0.163 0.000 1.029 104 R CA -0.665 55.323 56.100 -0.188 0.000 0.929 104 R CB 0.384 30.575 30.300 -0.181 0.000 1.046 104 R HN 0.221 nan 8.270 nan 0.000 0.461 105 V N 5.625 125.415 119.914 -0.206 0.000 2.432 105 V HA 0.189 4.309 4.120 0.000 0.000 0.271 105 V C 0.315 176.306 176.094 -0.171 0.000 1.046 105 V CA -0.519 61.715 62.300 -0.111 0.000 0.945 105 V CB 0.682 32.502 31.823 -0.005 0.000 0.992 105 V HN 0.551 nan 8.190 nan 0.000 0.471 106 L N 6.810 127.930 121.223 -0.171 0.000 2.360 106 L HA 0.389 4.729 4.340 0.000 0.000 0.276 106 L C -0.263 176.497 176.870 -0.183 0.000 1.121 106 L CA 0.073 54.813 54.840 -0.166 0.000 0.845 106 L CB 0.281 42.245 42.059 -0.158 0.000 1.143 106 L HN 0.424 nan 8.230 nan 0.000 0.452 107 L N 4.357 125.491 121.223 -0.148 0.000 2.334 107 L HA 0.576 4.916 4.340 0.000 0.000 0.276 107 L C 0.010 176.830 176.870 -0.082 0.000 1.014 107 L CA -0.576 54.181 54.840 -0.138 0.000 0.815 107 L CB 1.974 43.960 42.059 -0.122 0.000 1.268 107 L HN 0.584 nan 8.230 nan 0.000 0.428 108 R N 1.932 122.386 120.500 -0.077 0.000 2.393 108 R HA 0.342 4.682 4.340 0.000 0.000 0.310 108 R C -1.671 174.634 176.300 0.009 0.000 0.968 108 R CA -0.511 55.566 56.100 -0.038 0.000 0.867 108 R CB 1.250 31.513 30.300 -0.061 0.000 1.124 108 R HN 0.601 nan 8.270 nan 0.000 0.450 109 Y N 3.638 123.894 120.300 -0.074 0.000 2.328 109 Y HA 0.240 4.790 4.550 0.000 0.000 0.337 109 Y C -1.035 174.834 175.900 -0.052 0.000 0.966 109 Y CA -0.748 57.312 58.100 -0.066 0.000 1.136 109 Y CB 1.337 39.762 38.460 -0.058 0.000 1.170 109 Y HN 0.578 nan 8.280 nan 0.000 0.470 110 D N 5.174 125.086 120.400 -0.812 0.000 2.427 110 D HA 0.291 4.931 4.640 0.000 0.000 0.226 110 D C 0.566 176.339 176.300 -0.879 0.000 1.076 110 D CA 0.146 53.774 54.000 -0.620 0.000 0.849 110 D CB 1.770 42.371 40.800 -0.331 0.000 1.052 110 D HN 0.827 nan 8.370 nan 0.000 0.515 111 A N 3.803 126.215 122.820 -0.681 0.000 1.978 111 A HA -0.070 4.250 4.320 0.000 0.000 0.220 111 A C 2.056 179.526 177.584 -0.190 0.000 1.170 111 A CA 1.796 53.624 52.037 -0.348 0.000 0.636 111 A CB -0.403 18.552 19.000 -0.076 0.000 0.810 111 A HN 0.627 nan 8.150 nan 0.000 0.448 112 A N -0.101 122.615 122.820 -0.173 0.000 1.972 112 A HA -0.036 4.284 4.320 0.000 0.000 0.219 112 A C 2.320 179.847 177.584 -0.095 0.000 1.169 112 A CA 2.264 54.239 52.037 -0.104 0.000 0.635 112 A CB -0.507 18.440 19.000 -0.088 0.000 0.810 112 A HN 1.037 nan 8.150 nan 0.000 0.446 113 S N -3.201 112.419 115.700 -0.133 0.000 2.520 113 S HA 0.241 4.711 4.470 0.000 0.000 0.219 113 S C 0.522 175.072 174.600 -0.083 0.000 1.028 113 S CA 0.947 59.089 58.200 -0.097 0.000 0.921 113 S CB 0.340 63.481 63.200 -0.099 0.000 0.844 113 S HN 0.453 nan 8.310 nan 0.000 0.495 114 D N 0.788 121.106 120.400 -0.137 0.000 3.028 114 D HA -0.152 4.488 4.640 0.000 0.000 0.207 114 D C 0.138 176.452 176.300 0.023 0.000 1.100 114 D CA 0.945 54.943 54.000 -0.003 0.000 0.995 114 D CB -1.536 39.320 40.800 0.094 0.000 1.108 114 D HN 0.837 nan 8.370 nan 0.000 0.421 115 A N 0.100 122.851 122.820 -0.114 0.000 2.388 115 A HA 0.585 4.905 4.320 0.000 0.000 0.257 115 A C 0.162 177.726 177.584 -0.034 0.000 1.095 115 A CA -0.112 51.886 52.037 -0.064 0.000 0.791 115 A CB 0.568 19.514 19.000 -0.090 0.000 1.029 115 A HN 0.287 nan 8.150 nan 0.000 0.489 116 L N 2.044 123.262 121.223 -0.009 0.000 2.313 116 L HA 0.505 4.845 4.340 0.000 0.000 0.283 116 L C -0.240 176.555 176.870 -0.126 0.000 1.013 116 L CA -0.162 54.662 54.840 -0.027 0.000 0.816 116 L CB 2.071 44.099 42.059 -0.052 0.000 1.236 116 L HN 0.732 nan 8.230 nan 0.000 0.419 117 T N 2.035 116.506 114.554 -0.137 0.000 2.881 117 T HA 0.565 4.915 4.350 0.000 0.000 0.290 117 T C -0.240 174.318 174.700 -0.235 0.000 1.000 117 T CA -0.548 61.450 62.100 -0.171 0.000 0.978 117 T CB 1.885 70.688 68.868 -0.108 0.000 0.997 117 T HN 0.598 nan 8.240 nan 0.000 0.443 118 A N 2.025 124.630 122.820 -0.358 0.000 2.362 118 A HA 0.562 4.882 4.320 0.000 0.000 0.276 118 A C 1.144 178.442 177.584 -0.476 0.000 1.153 118 A CA -0.462 51.221 52.037 -0.590 0.000 0.813 118 A CB -0.014 18.373 19.000 -1.022 0.000 1.081 118 A HN 1.104 nan 8.150 nan 0.000 0.507 119 V N 0.142 119.873 119.914 -0.304 0.000 3.398 119 V HA 0.663 4.783 4.120 0.000 0.000 0.298 119 V C 0.530 176.604 176.094 -0.033 0.000 1.496 119 V CA 0.591 62.860 62.300 -0.052 0.000 1.044 119 V CB -0.362 31.429 31.823 -0.053 0.000 0.880 119 V HN 1.551 nan 8.190 nan 0.000 0.443 120 G N -0.536 108.167 108.800 -0.162 0.000 2.488 120 G HA2 0.582 4.542 3.960 0.000 0.000 0.301 120 G HA3 0.582 4.542 3.960 0.000 0.000 0.301 120 G C -2.007 172.683 174.900 -0.351 0.000 1.339 120 G CA -0.036 44.722 45.100 -0.569 0.000 0.803 120 G HN 0.509 nan 8.290 nan 0.000 0.482 121 V N 0.438 120.045 119.914 -0.512 0.000 2.733 121 V HA 0.545 4.665 4.120 0.000 0.000 0.306 121 V C -1.495 174.542 176.094 -0.095 0.000 1.084 121 V CA -0.651 61.574 62.300 -0.126 0.000 0.905 121 V CB 2.019 33.892 31.823 0.084 0.000 1.010 121 V HN 0.841 nan 8.190 nan 0.000 0.424 122 D N 3.011 123.378 120.400 -0.056 0.000 2.392 122 D HA 0.660 5.300 4.640 0.000 0.000 0.228 122 D C 0.160 176.466 176.300 0.011 0.000 1.074 122 D CA 1.227 55.215 54.000 -0.022 0.000 0.838 122 D CB 1.152 41.934 40.800 -0.031 0.000 1.067 122 D HN 1.137 nan 8.370 nan 0.000 0.511 123 G N 1.886 110.705 108.800 0.032 0.000 2.515 123 G HA2 0.115 4.075 3.960 0.000 0.000 0.686 123 G HA3 0.115 4.075 3.960 0.000 0.000 0.686 123 G C -1.792 173.136 174.900 0.046 0.000 1.274 123 G CA -0.751 44.371 45.100 0.037 0.000 0.874 123 G HN 0.616 nan 8.290 nan 0.000 0.631 124 L N 1.400 122.646 121.223 0.039 0.000 2.265 124 L HA 0.739 5.079 4.340 0.000 0.000 0.289 124 L C 0.677 177.562 176.870 0.025 0.000 1.033 124 L CA -0.945 53.915 54.840 0.033 0.000 0.814 124 L CB 0.840 42.911 42.059 0.020 0.000 1.203 124 L HN 0.561 nan 8.230 nan 0.000 0.423 125 I N 5.172 125.755 120.570 0.022 0.000 2.775 125 I HA -0.073 4.097 4.170 0.000 0.000 0.290 125 I C -0.031 176.097 176.117 0.018 0.000 1.203 125 I CA 0.074 61.388 61.300 0.023 0.000 1.433 125 I CB 0.052 38.059 38.000 0.013 0.000 1.354 125 I HN 0.612 nan 8.210 nan 0.000 0.579 126 Y N 6.041 126.321 120.300 -0.034 0.000 2.890 126 Y HA 0.069 4.619 4.550 0.000 0.000 0.341 126 Y C 1.341 177.226 175.900 -0.026 0.000 1.269 126 Y CA 0.917 59.002 58.100 -0.025 0.000 1.517 126 Y CB 0.376 38.821 38.460 -0.025 0.000 1.314 126 Y HN 0.833 nan 8.280 nan 0.000 0.622 127 G N 4.544 112.496 108.800 -1.413 0.000 2.179 127 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 127 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 127 G C -0.280 174.346 174.900 -0.458 0.000 1.010 127 G CA 0.419 44.816 45.100 -1.171 0.000 0.736 127 G HN 0.973 nan 8.290 nan 0.000 0.513 128 R N -1.902 118.410 120.500 -0.314 0.000 2.707 128 R HA 0.686 5.026 4.340 0.000 0.000 0.272 128 R C 0.541 176.759 176.300 -0.138 0.000 1.011 128 R CA -0.739 55.252 56.100 -0.181 0.000 0.893 128 R CB 0.862 31.082 30.300 -0.133 0.000 1.233 128 R HN 0.004 nan 8.270 nan 0.000 0.464 129 Q N 0.765 120.500 119.800 -0.107 0.000 2.245 129 Q HA 0.123 4.463 4.340 0.000 0.000 0.201 129 Q C -0.488 175.471 176.000 -0.069 0.000 0.955 129 Q CA 1.373 57.127 55.803 -0.082 0.000 0.870 129 Q CB 0.451 29.146 28.738 -0.071 0.000 0.945 129 Q HN 0.674 nan 8.270 nan 0.000 0.461 130 A N 0.024 122.798 122.820 -0.077 0.000 2.587 130 A HA 0.457 4.777 4.320 0.000 0.000 0.293 130 A C -0.051 177.483 177.584 -0.083 0.000 1.087 130 A CA -0.580 51.413 52.037 -0.073 0.000 0.692 130 A CB 0.743 19.689 19.000 -0.089 0.000 1.291 130 A HN 0.111 nan 8.150 nan 0.000 0.407 131 N N -0.384 118.277 118.700 -0.064 0.000 2.205 131 N HA -0.074 4.666 4.740 0.000 0.000 0.186 131 N C 0.306 175.728 175.510 -0.147 0.000 1.015 131 N CA 1.324 54.346 53.050 -0.047 0.000 0.862 131 N CB -0.019 38.537 38.487 0.115 0.000 0.986 131 N HN 0.400 nan 8.380 nan 0.000 0.429 132 V N 1.989 121.756 119.914 -0.245 0.000 2.370 132 V HA 0.328 4.448 4.120 0.000 0.000 0.283 132 V C 0.575 176.563 176.094 -0.176 0.000 1.023 132 V CA -0.599 61.543 62.300 -0.264 0.000 0.857 132 V CB 1.626 33.215 31.823 -0.390 0.000 0.985 132 V HN -0.031 nan 8.190 nan 0.000 0.443 133 I N 0.000 120.487 120.570 -0.138 0.000 2.984 133 I HA 0.000 4.170 4.170 0.000 0.000 0.288 133 I CA 0.000 61.237 61.300 -0.105 0.000 1.566 133 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494