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 2cx5_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLSPSARRVQ GALETRGFGH LKVVELPAST RTAKEAAQAV GAEVGQIVKS DATA SEQUENCE LVFVGEKGAY LFLVSGKNRL DLGKATRLVG GPLRQATPEE VRELTGFAIG DATA SEQUENCE GVPPVGHNTP LPAYLDEDLL GYPEVWAAGG TPRALFRATP KELLALTGAQ DATA SEQUENCE VADLKEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 L N 3.300 124.542 121.223 0.032 0.000 2.456 3 L HA 0.455 4.806 4.340 0.019 0.000 0.272 3 L C 1.318 178.213 176.870 0.041 0.000 1.189 3 L CA 0.772 55.636 54.840 0.040 0.000 0.846 3 L CB 0.687 42.772 42.059 0.043 0.000 1.111 3 L HN 1.038 nan 8.230 nan 0.000 0.475 4 S N 3.537 119.267 115.700 0.049 0.000 2.589 4 S HA 0.237 4.719 4.470 0.019 0.000 0.265 4 S C -1.792 172.844 174.600 0.059 0.000 1.342 4 S CA -0.857 57.373 58.200 0.051 0.000 1.005 4 S CB 0.322 63.558 63.200 0.060 0.000 0.909 4 S HN 0.535 nan 8.310 nan 0.000 0.555 5 P HA -0.071 nan 4.420 nan 0.000 0.216 5 P C 1.604 178.957 177.300 0.089 0.000 1.153 5 P CA 1.459 64.590 63.100 0.051 0.000 0.858 5 P CB -0.133 31.584 31.700 0.029 0.000 0.789 6 S N -0.631 115.143 115.700 0.123 0.000 2.356 6 S HA -0.173 4.309 4.470 0.019 0.000 0.223 6 S C 2.045 176.800 174.600 0.258 0.000 1.032 6 S CA 1.474 59.827 58.200 0.254 0.000 1.005 6 S CB -1.108 62.273 63.200 0.301 0.000 0.867 6 S HN 0.142 nan 8.310 nan 0.000 0.449 7 A N 1.667 124.580 122.820 0.154 0.000 1.902 7 A HA -0.093 4.239 4.320 0.019 0.000 0.217 7 A C 2.131 179.765 177.584 0.083 0.000 1.181 7 A CA 1.259 53.361 52.037 0.107 0.000 0.623 7 A CB -0.429 18.623 19.000 0.086 0.000 0.818 7 A HN 0.413 nan 8.150 nan 0.000 0.443 8 R N -1.093 119.455 120.500 0.079 0.000 2.115 8 R HA -0.062 4.290 4.340 0.019 0.000 0.230 8 R C 2.463 178.801 176.300 0.064 0.000 1.111 8 R CA 1.266 57.399 56.100 0.055 0.000 0.976 8 R CB -0.245 30.082 30.300 0.045 0.000 0.870 8 R HN 0.603 nan 8.270 nan 0.000 0.445 9 R N 0.731 121.299 120.500 0.113 0.000 2.075 9 R HA -0.086 4.265 4.340 0.019 0.000 0.232 9 R C 1.914 178.295 176.300 0.135 0.000 1.126 9 R CA 1.197 57.383 56.100 0.143 0.000 0.963 9 R CB -0.061 30.372 30.300 0.221 0.000 0.858 9 R HN 0.026 nan 8.270 nan 0.000 0.435 10 V N 1.103 121.088 119.914 0.119 0.000 2.358 10 V HA -0.224 3.907 4.120 0.019 0.000 0.246 10 V C 2.378 178.414 176.094 -0.096 0.000 1.047 10 V CA 1.966 64.253 62.300 -0.023 0.000 1.035 10 V CB -0.557 31.210 31.823 -0.092 0.000 0.658 10 V HN 0.380 nan 8.190 nan 0.000 0.452 11 Q N 1.044 120.805 119.800 -0.065 0.000 2.135 11 Q HA -0.126 4.226 4.340 0.019 0.000 0.204 11 Q C 2.149 178.108 176.000 -0.069 0.000 0.981 11 Q CA 2.213 57.960 55.803 -0.093 0.000 0.856 11 Q CB -0.923 27.790 28.738 -0.043 0.000 0.902 11 Q HN 0.563 nan 8.270 nan 0.000 0.425 12 G N -0.375 108.410 108.800 -0.025 0.000 2.408 12 G HA2 -0.161 3.811 3.960 0.019 0.000 0.217 12 G HA3 -0.161 3.811 3.960 0.019 0.000 0.217 12 G C 1.451 176.339 174.900 -0.021 0.000 1.150 12 G CA 0.803 45.896 45.100 -0.012 0.000 0.776 12 G HN 0.517 nan 8.290 nan 0.000 0.542 13 A N 0.465 123.269 122.820 -0.027 0.000 1.930 13 A HA 0.161 4.493 4.320 0.019 0.000 0.217 13 A C 2.402 179.940 177.584 -0.077 0.000 1.175 13 A CA 1.017 53.030 52.037 -0.039 0.000 0.627 13 A CB -0.310 18.668 19.000 -0.036 0.000 0.815 13 A HN 0.354 nan 8.150 nan 0.000 0.443 14 L N -0.983 120.157 121.223 -0.138 0.000 2.056 14 L HA -0.172 4.179 4.340 0.019 0.000 0.207 14 L C 2.653 179.505 176.870 -0.031 0.000 1.078 14 L CA 1.712 56.459 54.840 -0.156 0.000 0.749 14 L CB -0.433 41.432 42.059 -0.323 0.000 0.901 14 L HN 0.474 nan 8.230 nan 0.000 0.433 15 E N 0.133 120.309 120.200 -0.040 0.000 2.051 15 E HA -0.186 4.176 4.350 0.019 0.000 0.192 15 E C 2.006 178.613 176.600 0.012 0.000 0.991 15 E CA 1.932 58.328 56.400 -0.008 0.000 0.799 15 E CB -0.156 29.535 29.700 -0.015 0.000 0.748 15 E HN 0.225 nan 8.360 nan 0.000 0.449 16 T N 0.870 115.428 114.554 0.006 0.000 2.833 16 T HA -0.075 4.287 4.350 0.019 0.000 0.269 16 T C 1.511 176.231 174.700 0.033 0.000 1.054 16 T CA 1.072 63.179 62.100 0.013 0.000 1.135 16 T CB -0.099 68.773 68.868 0.006 0.000 0.869 16 T HN 0.104 nan 8.240 nan 0.000 0.466 17 R N 0.372 120.908 120.500 0.061 0.000 2.275 17 R HA 0.188 4.539 4.340 0.019 0.000 0.199 17 R C 1.820 178.246 176.300 0.210 0.000 0.989 17 R CA 0.689 56.866 56.100 0.129 0.000 1.016 17 R CB -0.400 29.982 30.300 0.137 0.000 0.918 17 R HN 0.527 nan 8.270 nan 0.000 0.473 18 G N 0.366 109.240 108.800 0.122 0.000 2.134 18 G HA2 -0.240 3.732 3.960 0.019 0.000 0.209 18 G HA3 -0.240 3.732 3.960 0.019 0.000 0.209 18 G C 0.043 174.862 174.900 -0.136 0.000 0.993 18 G CA -0.344 44.750 45.100 -0.009 0.000 0.669 18 G HN 0.308 nan 8.290 nan 0.000 0.519 19 F N 1.350 121.293 119.950 -0.011 0.000 2.908 19 F HA 0.460 4.997 4.527 0.018 0.000 0.328 19 F C 1.941 177.636 175.800 -0.175 0.000 1.211 19 F CA -0.012 57.955 58.000 -0.056 0.000 1.291 19 F CB 0.699 39.605 39.000 -0.157 0.000 0.962 19 F HN 0.123 nan 8.300 nan 0.000 0.505 20 G N -0.110 108.719 108.800 0.048 0.000 2.498 20 G HA2 -0.258 3.714 3.960 0.019 0.000 0.219 20 G HA3 -0.258 3.714 3.960 0.019 0.000 0.219 20 G C 1.636 176.530 174.900 -0.008 0.000 1.119 20 G CA 0.952 46.050 45.100 -0.004 0.000 0.766 20 G HN 0.578 nan 8.290 nan 0.000 0.552 21 H N -0.313 118.741 119.070 -0.026 0.000 2.546 21 H HA 0.148 4.715 4.556 0.017 0.000 0.277 21 H C 0.720 176.047 175.328 -0.001 0.000 1.004 21 H CA -0.028 56.008 56.048 -0.019 0.000 1.231 21 H CB -0.451 29.292 29.762 -0.032 0.000 1.382 21 H HN 0.179 nan 8.280 nan 0.000 0.580 22 L N 2.335 123.281 121.223 -0.461 0.000 2.331 22 L HA 0.241 4.593 4.340 0.019 0.000 0.278 22 L C 0.003 176.765 176.870 -0.179 0.000 1.106 22 L CA -0.381 54.279 54.840 -0.300 0.000 0.824 22 L CB 0.888 42.748 42.059 -0.333 0.000 1.142 22 L HN -0.045 nan 8.230 nan 0.000 0.443 23 K N 3.363 123.727 120.400 -0.060 0.000 2.274 23 K HA 0.426 4.758 4.320 0.019 0.000 0.262 23 K C -0.709 175.937 176.600 0.076 0.000 0.961 23 K CA -0.737 55.545 56.287 -0.009 0.000 0.833 23 K CB 2.298 34.818 32.500 0.032 0.000 1.102 23 K HN 0.209 nan 8.250 nan 0.000 0.436 24 V N 3.436 123.378 119.914 0.046 0.000 2.555 24 V HA 0.212 4.344 4.120 0.019 0.000 0.286 24 V C 0.453 176.626 176.094 0.132 0.000 1.044 24 V CA -0.642 61.737 62.300 0.132 0.000 1.026 24 V CB 1.000 32.866 31.823 0.072 0.000 0.981 24 V HN 0.554 nan 8.190 nan 0.000 0.480 25 V N 2.105 122.126 119.914 0.177 0.000 3.046 25 V HA 0.746 4.878 4.120 0.019 0.000 0.316 25 V C -0.623 175.537 176.094 0.110 0.000 1.104 25 V CA -0.849 61.533 62.300 0.138 0.000 1.006 25 V CB 2.248 34.174 31.823 0.170 0.000 1.058 25 V HN 0.815 nan 8.190 nan 0.000 0.440 26 E N 1.744 121.986 120.200 0.071 0.000 2.234 26 E HA 0.622 4.984 4.350 0.019 0.000 0.266 26 E C -1.241 175.372 176.600 0.021 0.000 0.877 26 E CA -0.725 55.705 56.400 0.049 0.000 0.758 26 E CB 2.452 32.181 29.700 0.047 0.000 1.170 26 E HN 0.652 nan 8.360 nan 0.000 0.415 27 L N 2.777 124.002 121.223 0.002 0.000 2.454 27 L HA 0.454 4.805 4.340 0.019 0.000 0.256 27 L C -2.074 174.789 176.870 -0.012 0.000 1.136 27 L CA -2.159 52.667 54.840 -0.022 0.000 0.804 27 L CB 0.044 42.072 42.059 -0.052 0.000 1.181 27 L HN 0.267 nan 8.230 nan 0.000 0.469 28 P HA -0.028 nan 4.420 nan 0.000 0.266 28 P C 0.112 177.407 177.300 -0.009 0.000 1.193 28 P CA 0.096 63.189 63.100 -0.012 0.000 0.770 28 P CB 0.694 32.383 31.700 -0.017 0.000 0.836 29 A N 2.882 125.700 122.820 -0.003 0.000 1.958 29 A HA -0.237 4.094 4.320 0.019 0.000 0.221 29 A C 2.032 179.613 177.584 -0.004 0.000 1.178 29 A CA 2.391 54.428 52.037 -0.000 0.000 0.642 29 A CB -1.702 17.299 19.000 0.003 0.000 0.816 29 A HN 0.629 nan 8.150 nan 0.000 0.453 30 S N -0.802 114.893 115.700 -0.009 0.000 2.537 30 S HA -0.021 4.461 4.470 0.019 0.000 0.240 30 S C 0.759 175.349 174.600 -0.016 0.000 0.981 30 S CA 0.875 59.068 58.200 -0.011 0.000 0.948 30 S CB -1.016 62.176 63.200 -0.013 0.000 0.759 30 S HN 0.433 nan 8.310 nan 0.000 0.531 31 T N 2.973 117.515 114.554 -0.020 0.000 2.817 31 T HA 0.300 4.662 4.350 0.019 0.000 0.295 31 T C 0.956 175.644 174.700 -0.020 0.000 0.958 31 T CA -0.154 61.929 62.100 -0.028 0.000 1.157 31 T CB 0.687 69.533 68.868 -0.037 0.000 0.898 31 T HN 0.455 nan 8.240 nan 0.000 0.536 32 R N 0.767 121.254 120.500 -0.022 0.000 2.646 32 R HA 0.120 4.471 4.340 0.019 0.000 0.226 32 R C 0.710 177.000 176.300 -0.017 0.000 0.928 32 R CA -0.034 56.057 56.100 -0.015 0.000 1.010 32 R CB 0.533 30.826 30.300 -0.011 0.000 1.516 32 R HN 0.686 nan 8.270 nan 0.000 0.621 33 T N -2.332 112.208 114.554 -0.023 0.000 2.918 33 T HA 0.597 4.958 4.350 0.019 0.000 0.286 33 T C 1.157 175.836 174.700 -0.035 0.000 1.026 33 T CA -0.307 61.779 62.100 -0.024 0.000 1.031 33 T CB 2.292 71.147 68.868 -0.022 0.000 1.046 33 T HN 0.048 nan 8.240 nan 0.000 0.479 34 A N 1.365 124.165 122.820 -0.032 0.000 1.940 34 A HA -0.079 4.253 4.320 0.019 0.000 0.219 34 A C 2.260 179.807 177.584 -0.062 0.000 1.176 34 A CA 2.004 54.014 52.037 -0.045 0.000 0.631 34 A CB -0.899 18.082 19.000 -0.032 0.000 0.814 34 A HN 0.993 nan 8.150 nan 0.000 0.446 35 K N -0.056 120.315 120.400 -0.048 0.000 2.063 35 K HA -0.210 4.122 4.320 0.019 0.000 0.208 35 K C 1.854 178.413 176.600 -0.067 0.000 1.048 35 K CA 1.777 58.032 56.287 -0.053 0.000 0.928 35 K CB -0.208 32.271 32.500 -0.035 0.000 0.713 35 K HN 0.639 nan 8.250 nan 0.000 0.442 36 E N 0.004 120.167 120.200 -0.061 0.000 2.051 36 E HA -0.195 4.166 4.350 0.019 0.000 0.192 36 E C 2.042 178.583 176.600 -0.099 0.000 0.991 36 E CA 1.155 57.514 56.400 -0.067 0.000 0.799 36 E CB -0.168 29.501 29.700 -0.052 0.000 0.748 36 E HN 0.465 nan 8.360 nan 0.000 0.449 37 A N 1.548 124.302 122.820 -0.111 0.000 1.902 37 A HA -0.133 4.199 4.320 0.019 0.000 0.217 37 A C 2.412 179.850 177.584 -0.243 0.000 1.181 37 A CA 1.727 53.666 52.037 -0.163 0.000 0.623 37 A CB -0.721 18.193 19.000 -0.144 0.000 0.818 37 A HN 0.296 nan 8.150 nan 0.000 0.443 38 A N -0.667 122.028 122.820 -0.208 0.000 1.883 38 A HA -0.270 4.062 4.320 0.019 0.000 0.217 38 A C 2.239 179.695 177.584 -0.213 0.000 1.186 38 A CA 1.956 53.852 52.037 -0.236 0.000 0.624 38 A CB -0.697 18.212 19.000 -0.151 0.000 0.822 38 A HN 0.684 nan 8.150 nan 0.000 0.444 39 Q N -0.437 119.274 119.800 -0.148 0.000 2.061 39 Q HA -0.195 4.157 4.340 0.019 0.000 0.204 39 Q C 2.218 178.134 176.000 -0.140 0.000 0.984 39 Q CA 1.955 57.688 55.803 -0.116 0.000 0.846 39 Q CB -0.403 28.285 28.738 -0.082 0.000 0.902 39 Q HN 0.588 nan 8.270 nan 0.000 0.421 40 A N 0.514 123.236 122.820 -0.164 0.000 1.917 40 A HA -0.173 4.158 4.320 0.019 0.000 0.219 40 A C 2.019 179.468 177.584 -0.225 0.000 1.182 40 A CA 2.081 54.017 52.037 -0.169 0.000 0.633 40 A CB -0.798 18.101 19.000 -0.168 0.000 0.819 40 A HN 0.511 nan 8.150 nan 0.000 0.448 41 V N -4.067 115.620 119.914 -0.378 0.000 3.647 41 V HA 0.544 4.676 4.120 0.019 0.000 0.279 41 V C 1.233 177.156 176.094 -0.285 0.000 1.314 41 V CA 0.637 62.639 62.300 -0.496 0.000 1.125 41 V CB -0.808 30.241 31.823 -1.291 0.000 0.907 41 V HN 1.654 nan 8.190 nan 0.000 0.434 42 G N -0.205 108.480 108.800 -0.192 0.000 2.160 42 G HA2 0.038 4.010 3.960 0.019 0.000 0.244 42 G HA3 0.038 4.010 3.960 0.019 0.000 0.244 42 G C 0.186 175.060 174.900 -0.044 0.000 1.022 42 G CA 0.392 45.444 45.100 -0.079 0.000 0.741 42 G HN 1.613 nan 8.290 nan 0.000 0.508 43 A N -0.853 121.898 122.820 -0.114 0.000 2.344 43 A HA 0.886 5.218 4.320 0.019 0.000 0.307 43 A C 0.168 177.710 177.584 -0.070 0.000 1.151 43 A CA -0.515 51.495 52.037 -0.047 0.000 0.842 43 A CB 1.031 20.007 19.000 -0.040 0.000 1.350 43 A HN 0.403 nan 8.150 nan 0.000 0.459 44 E N -0.435 119.731 120.200 -0.057 0.000 2.319 44 E HA 0.254 4.616 4.350 0.019 0.000 0.268 44 E C 0.706 177.247 176.600 -0.098 0.000 1.050 44 E CA -0.536 55.833 56.400 -0.051 0.000 0.878 44 E CB 1.734 31.437 29.700 0.006 0.000 1.066 44 E HN 0.383 nan 8.360 nan 0.000 0.406 45 V N 3.017 122.892 119.914 -0.065 0.000 2.568 45 V HA -0.177 3.954 4.120 0.019 0.000 0.253 45 V C 1.689 177.736 176.094 -0.079 0.000 1.072 45 V CA 2.632 64.892 62.300 -0.067 0.000 1.084 45 V CB -0.633 31.170 31.823 -0.033 0.000 0.676 45 V HN 0.892 nan 8.190 nan 0.000 0.469 46 G N -1.419 107.334 108.800 -0.079 0.000 2.509 46 G HA2 -0.210 3.762 3.960 0.019 0.000 0.218 46 G HA3 -0.210 3.762 3.960 0.019 0.000 0.218 46 G C 1.336 176.017 174.900 -0.365 0.000 1.124 46 G CA 0.628 45.684 45.100 -0.073 0.000 0.776 46 G HN 0.623 nan 8.290 nan 0.000 0.547 47 Q N -0.493 118.997 119.800 -0.517 0.000 2.403 47 Q HA 0.166 4.518 4.340 0.019 0.000 0.203 47 Q C 0.156 176.080 176.000 -0.127 0.000 0.932 47 Q CA -0.095 55.409 55.803 -0.499 0.000 0.945 47 Q CB 0.450 28.965 28.738 -0.372 0.000 1.045 47 Q HN 0.310 nan 8.270 nan 0.000 0.511 48 I N 1.581 122.096 120.570 -0.093 0.000 2.371 48 I HA 0.094 4.276 4.170 0.019 0.000 0.290 48 I C 0.009 176.111 176.117 -0.025 0.000 1.028 48 I CA -0.429 60.854 61.300 -0.029 0.000 1.345 48 I CB 1.075 39.044 38.000 -0.051 0.000 1.407 48 I HN -0.211 nan 8.210 nan 0.000 0.501 49 V N 7.742 127.642 119.914 -0.022 0.000 2.383 49 V HA 0.258 4.390 4.120 0.019 0.000 0.275 49 V C 0.466 176.558 176.094 -0.003 0.000 1.036 49 V CA -0.896 61.394 62.300 -0.017 0.000 0.889 49 V CB 0.983 32.773 31.823 -0.056 0.000 0.985 49 V HN 0.606 nan 8.190 nan 0.000 0.459 50 K N 2.823 123.241 120.400 0.031 0.000 2.201 50 K HA 0.469 4.801 4.320 0.019 0.000 0.278 50 K C -0.153 176.495 176.600 0.081 0.000 1.027 50 K CA -0.219 56.097 56.287 0.048 0.000 0.909 50 K CB 1.266 33.803 32.500 0.062 0.000 1.062 50 K HN 0.584 nan 8.250 nan 0.000 0.465 51 S N 3.605 119.350 115.700 0.076 0.000 2.423 51 S HA 0.327 4.808 4.470 0.019 0.000 0.317 51 S C -0.425 174.258 174.600 0.137 0.000 1.065 51 S CA -0.714 57.551 58.200 0.107 0.000 1.111 51 S CB 0.077 63.323 63.200 0.075 0.000 0.968 51 S HN 0.342 nan 8.310 nan 0.000 0.474 52 L N 3.760 125.123 121.223 0.234 0.000 2.313 52 L HA 0.621 4.972 4.340 0.019 0.000 0.283 52 L C -0.647 176.456 176.870 0.389 0.000 1.013 52 L CA -0.950 54.057 54.840 0.279 0.000 0.816 52 L CB 1.533 43.837 42.059 0.409 0.000 1.236 52 L HN 0.251 nan 8.230 nan 0.000 0.419 53 V N 3.274 123.298 119.914 0.183 0.000 2.398 53 V HA 0.468 4.600 4.120 0.019 0.000 0.286 53 V C -0.516 175.629 176.094 0.085 0.000 1.026 53 V CA -0.329 62.097 62.300 0.210 0.000 0.868 53 V CB 1.430 33.287 31.823 0.057 0.000 0.982 53 V HN 0.374 nan 8.190 nan 0.000 0.443 54 F N 2.850 122.976 119.950 0.294 0.000 2.532 54 F HA 0.644 5.183 4.527 0.019 0.000 0.321 54 F C 0.008 175.985 175.800 0.295 0.000 1.089 54 F CA -0.880 57.276 58.000 0.261 0.000 0.926 54 F CB 2.157 41.320 39.000 0.271 0.000 1.168 54 F HN 0.161 nan 8.300 nan 0.000 0.459 55 V N 2.549 122.665 119.914 0.338 0.000 2.394 55 V HA 0.755 4.887 4.120 0.019 0.000 0.282 55 V C 0.348 176.625 176.094 0.305 0.000 1.031 55 V CA -0.443 62.017 62.300 0.267 0.000 0.881 55 V CB 1.012 32.914 31.823 0.132 0.000 0.982 55 V HN 0.909 nan 8.190 nan 0.000 0.451 56 G N 2.633 111.655 108.800 0.370 0.000 2.887 56 G HA2 0.479 4.451 3.960 0.019 0.000 0.277 56 G HA3 0.479 4.451 3.960 0.019 0.000 0.277 56 G C 0.316 175.345 174.900 0.214 0.000 1.346 56 G CA -0.320 44.966 45.100 0.311 0.000 1.058 56 G HN 0.645 nan 8.290 nan 0.000 0.535 57 E N -0.418 119.880 120.200 0.164 0.000 2.106 57 E HA -0.089 4.273 4.350 0.019 0.000 0.192 57 E C 1.864 178.534 176.600 0.117 0.000 0.984 57 E CA 0.952 57.421 56.400 0.115 0.000 0.806 57 E CB 0.065 29.817 29.700 0.085 0.000 0.750 57 E HN 0.407 nan 8.360 nan 0.000 0.458 58 K N -0.339 120.157 120.400 0.160 0.000 2.361 58 K HA 0.181 4.513 4.320 0.019 0.000 0.194 58 K C 0.659 177.315 176.600 0.094 0.000 1.032 58 K CA 0.348 56.713 56.287 0.131 0.000 1.048 58 K CB 1.341 33.933 32.500 0.154 0.000 0.842 58 K HN 0.103 nan 8.250 nan 0.000 0.526 59 G N 0.351 109.213 108.800 0.104 0.000 2.360 59 G HA2 0.487 4.458 3.960 0.019 0.000 0.276 59 G HA3 0.487 4.458 3.960 0.019 0.000 0.276 59 G C -1.843 172.993 174.900 -0.107 0.000 1.256 59 G CA -0.389 44.677 45.100 -0.056 0.000 0.890 59 G HN 0.096 nan 8.290 nan 0.000 0.486 60 A N -1.171 121.450 122.820 -0.332 0.000 2.380 60 A HA 0.939 5.271 4.320 0.019 0.000 0.315 60 A C -1.681 175.587 177.584 -0.528 0.000 1.101 60 A CA -0.602 51.319 52.037 -0.194 0.000 0.771 60 A CB 1.322 20.296 19.000 -0.043 0.000 1.287 60 A HN 1.074 nan 8.150 nan 0.000 0.436 61 Y N -0.249 120.176 120.300 0.208 0.000 2.512 61 Y HA 0.600 5.162 4.550 0.019 0.000 0.348 61 Y C -0.512 175.487 175.900 0.165 0.000 0.990 61 Y CA -0.953 57.246 58.100 0.165 0.000 1.033 61 Y CB 2.026 40.619 38.460 0.220 0.000 1.259 61 Y HN 0.613 nan 8.280 nan 0.000 0.461 62 L N 3.046 124.347 121.223 0.130 0.000 2.296 62 L HA 0.656 5.008 4.340 0.019 0.000 0.286 62 L C -1.889 174.957 176.870 -0.040 0.000 1.023 62 L CA -0.639 54.281 54.840 0.134 0.000 0.812 62 L CB 0.158 42.292 42.059 0.125 0.000 1.223 62 L HN 0.441 nan 8.230 nan 0.000 0.421 63 F N 5.736 125.858 119.950 0.287 0.000 2.402 63 F HA 0.482 5.020 4.527 0.019 0.000 0.355 63 F C -0.339 175.561 175.800 0.165 0.000 1.123 63 F CA -0.502 57.637 58.000 0.231 0.000 1.021 63 F CB 1.399 40.493 39.000 0.157 0.000 1.160 63 F HN 0.237 nan 8.300 nan 0.000 0.451 64 L N 5.308 126.674 121.223 0.239 0.000 2.259 64 L HA 0.534 4.886 4.340 0.019 0.000 0.288 64 L C -0.693 176.271 176.870 0.157 0.000 1.051 64 L CA -0.596 54.336 54.840 0.154 0.000 0.824 64 L CB 0.597 42.706 42.059 0.082 0.000 1.206 64 L HN 0.312 nan 8.230 nan 0.000 0.429 65 V N 1.695 121.696 119.914 0.144 0.000 2.628 65 V HA 0.306 4.438 4.120 0.019 0.000 0.306 65 V C 0.391 176.536 176.094 0.085 0.000 1.045 65 V CA -0.668 61.705 62.300 0.121 0.000 0.905 65 V CB 1.967 33.864 31.823 0.123 0.000 0.997 65 V HN 0.745 nan 8.190 nan 0.000 0.436 66 S N 2.956 118.710 115.700 0.089 0.000 2.560 66 S HA 0.171 4.652 4.470 0.019 0.000 0.284 66 S C 1.552 176.185 174.600 0.055 0.000 1.327 66 S CA 0.281 58.530 58.200 0.082 0.000 1.055 66 S CB 0.983 64.267 63.200 0.140 0.000 0.868 66 S HN 1.133 nan 8.310 nan 0.000 0.506 67 G N 3.558 112.372 108.800 0.024 0.000 2.501 67 G HA2 -0.174 3.798 3.960 0.019 0.000 0.220 67 G HA3 -0.174 3.798 3.960 0.019 0.000 0.220 67 G C 1.151 176.064 174.900 0.022 0.000 1.114 67 G CA 0.946 46.053 45.100 0.012 0.000 0.757 67 G HN 0.874 nan 8.290 nan 0.000 0.559 68 K N -0.599 119.826 120.400 0.042 0.000 2.374 68 K HA 0.209 4.541 4.320 0.019 0.000 0.196 68 K C 0.011 176.639 176.600 0.045 0.000 1.023 68 K CA -0.336 55.979 56.287 0.046 0.000 1.103 68 K CB 0.338 32.881 32.500 0.071 0.000 0.848 68 K HN 0.034 nan 8.250 nan 0.000 0.528 69 N N 1.502 120.231 118.700 0.048 0.000 2.404 69 N HA 0.327 5.079 4.740 0.019 0.000 0.297 69 N C -1.106 174.422 175.510 0.030 0.000 1.163 69 N CA -0.683 52.390 53.050 0.038 0.000 0.864 69 N CB 1.613 40.128 38.487 0.046 0.000 1.247 69 N HN 0.030 nan 8.380 nan 0.000 0.510 70 R N 0.326 120.836 120.500 0.016 0.000 2.589 70 R HA 0.410 4.761 4.340 0.019 0.000 0.293 70 R C -0.534 175.759 176.300 -0.012 0.000 0.963 70 R CA -0.928 55.178 56.100 0.010 0.000 0.905 70 R CB 1.594 31.896 30.300 0.003 0.000 1.144 70 R HN 0.347 nan 8.270 nan 0.000 0.459 71 L N 2.623 123.832 121.223 -0.024 0.000 2.410 71 L HA 0.080 4.431 4.340 0.019 0.000 0.273 71 L C -0.231 176.547 176.870 -0.154 0.000 1.144 71 L CA 0.433 55.207 54.840 -0.109 0.000 0.863 71 L CB 0.529 42.481 42.059 -0.179 0.000 1.140 71 L HN 0.506 nan 8.230 nan 0.000 0.463 72 D N 4.949 125.243 120.400 -0.175 0.000 2.339 72 D HA 0.008 4.660 4.640 0.019 0.000 0.241 72 D C 1.087 177.227 176.300 -0.266 0.000 1.183 72 D CA -0.318 53.582 54.000 -0.167 0.000 0.859 72 D CB 0.979 41.705 40.800 -0.123 0.000 1.067 72 D HN 0.583 nan 8.370 nan 0.000 0.484 73 L N 4.067 125.140 121.223 -0.250 0.000 2.127 73 L HA -0.095 4.256 4.340 0.019 0.000 0.211 73 L C 2.153 178.860 176.870 -0.270 0.000 1.089 73 L CA 1.654 56.303 54.840 -0.318 0.000 0.757 73 L CB -0.968 40.977 42.059 -0.190 0.000 0.899 73 L HN 0.575 nan 8.230 nan 0.000 0.434 74 G N -0.469 108.219 108.800 -0.186 0.000 2.404 74 G HA2 -0.253 3.719 3.960 0.019 0.000 0.215 74 G HA3 -0.253 3.719 3.960 0.019 0.000 0.215 74 G C 1.771 176.570 174.900 -0.168 0.000 1.174 74 G CA 0.388 45.400 45.100 -0.148 0.000 0.780 74 G HN 0.314 nan 8.290 nan 0.000 0.537 75 K N 0.560 120.852 120.400 -0.180 0.000 2.057 75 K HA 0.060 4.392 4.320 0.019 0.000 0.207 75 K C 2.938 179.395 176.600 -0.239 0.000 1.049 75 K CA 0.978 57.162 56.287 -0.171 0.000 0.931 75 K CB -0.203 32.212 32.500 -0.141 0.000 0.714 75 K HN 0.263 nan 8.250 nan 0.000 0.440 76 A N 1.295 123.886 122.820 -0.380 0.000 1.877 76 A HA -0.182 4.150 4.320 0.019 0.000 0.216 76 A C 2.325 179.686 177.584 -0.372 0.000 1.186 76 A CA 2.304 54.021 52.037 -0.534 0.000 0.620 76 A CB -1.193 17.121 19.000 -1.143 0.000 0.822 76 A HN 0.499 nan 8.150 nan 0.000 0.443 77 T N -2.321 112.045 114.554 -0.312 0.000 2.867 77 T HA -0.129 4.233 4.350 0.019 0.000 0.268 77 T C 1.958 176.556 174.700 -0.171 0.000 1.057 77 T CA 1.296 63.265 62.100 -0.218 0.000 1.136 77 T CB -0.341 68.432 68.868 -0.158 0.000 0.874 77 T HN 0.486 nan 8.240 nan 0.000 0.466 78 R N 0.478 120.884 120.500 -0.155 0.000 2.075 78 R HA 0.155 4.507 4.340 0.019 0.000 0.232 78 R C 2.571 178.804 176.300 -0.111 0.000 1.126 78 R CA 1.253 57.287 56.100 -0.110 0.000 0.963 78 R CB -0.573 29.672 30.300 -0.091 0.000 0.858 78 R HN 0.395 nan 8.270 nan 0.000 0.435 79 L N -0.102 121.023 121.223 -0.164 0.000 2.046 79 L HA -0.166 4.186 4.340 0.019 0.000 0.208 79 L C 2.256 179.039 176.870 -0.145 0.000 1.077 79 L CA 1.028 55.764 54.840 -0.172 0.000 0.747 79 L CB -0.275 41.554 42.059 -0.383 0.000 0.896 79 L HN 0.038 nan 8.230 nan 0.000 0.432 80 V N -0.526 119.239 119.914 -0.247 0.000 2.719 80 V HA 0.028 4.160 4.120 0.019 0.000 0.252 80 V C 1.632 177.651 176.094 -0.126 0.000 1.065 80 V CA 1.289 63.432 62.300 -0.263 0.000 1.086 80 V CB -0.457 31.006 31.823 -0.599 0.000 0.700 80 V HN 0.728 nan 8.190 nan 0.000 0.467 81 G N -0.459 108.279 108.800 -0.103 0.000 2.132 81 G HA2 -0.023 3.949 3.960 0.019 0.000 0.234 81 G HA3 -0.023 3.949 3.960 0.019 0.000 0.234 81 G C 0.311 175.187 174.900 -0.039 0.000 0.989 81 G CA 0.191 45.261 45.100 -0.050 0.000 0.676 81 G HN 1.220 nan 8.290 nan 0.000 0.522 82 G N -0.943 107.819 108.800 -0.064 0.000 2.623 82 G HA2 0.821 4.792 3.960 0.019 0.000 0.290 82 G HA3 0.821 4.792 3.960 0.019 0.000 0.290 82 G C -2.965 171.910 174.900 -0.041 0.000 1.437 82 G CA -0.166 44.916 45.100 -0.031 0.000 0.798 82 G HN 0.321 nan 8.290 nan 0.000 0.488 83 P HA 0.426 nan 4.420 nan 0.000 0.270 83 P C -0.709 176.605 177.300 0.022 0.000 1.223 83 P CA -0.015 63.083 63.100 -0.005 0.000 0.785 83 P CB 1.298 33.006 31.700 0.013 0.000 0.923 84 L N 0.843 122.086 121.223 0.034 0.000 2.415 84 L HA 0.635 4.986 4.340 0.019 0.000 0.256 84 L C 0.325 177.307 176.870 0.186 0.000 1.010 84 L CA -0.953 53.961 54.840 0.123 0.000 0.826 84 L CB 2.593 44.695 42.059 0.072 0.000 1.405 84 L HN 0.514 nan 8.230 nan 0.000 0.410 85 R N 0.249 120.912 120.500 0.273 0.000 2.799 85 R HA 0.552 4.904 4.340 0.019 0.000 0.270 85 R C -1.466 174.907 176.300 0.123 0.000 1.010 85 R CA -1.049 55.173 56.100 0.204 0.000 0.916 85 R CB 1.592 31.947 30.300 0.091 0.000 1.228 85 R HN 0.469 nan 8.270 nan 0.000 0.469 86 Q N 0.655 120.372 119.800 -0.138 0.000 2.364 86 Q HA 0.332 4.684 4.340 0.019 0.000 0.267 86 Q C -0.211 175.629 176.000 -0.266 0.000 0.999 86 Q CA -0.028 55.446 55.803 -0.548 0.000 0.886 86 Q CB 1.260 29.738 28.738 -0.434 0.000 1.243 86 Q HN 0.645 nan 8.270 nan 0.000 0.415 87 A N 1.986 124.642 122.820 -0.274 0.000 2.371 87 A HA 0.337 4.669 4.320 0.019 0.000 0.257 87 A C 0.328 177.848 177.584 -0.107 0.000 1.089 87 A CA -0.471 51.495 52.037 -0.118 0.000 0.794 87 A CB 0.330 19.284 19.000 -0.077 0.000 1.029 87 A HN 0.756 nan 8.150 nan 0.000 0.488 88 T N 0.084 114.601 114.554 -0.062 0.000 2.828 88 T HA 0.369 4.730 4.350 0.019 0.000 0.290 88 T C -1.938 172.736 174.700 -0.042 0.000 1.019 88 T CA -1.192 60.878 62.100 -0.050 0.000 1.031 88 T CB 0.626 69.475 68.868 -0.031 0.000 1.001 88 T HN 0.315 nan 8.240 nan 0.000 0.531 89 P HA -0.069 nan 4.420 nan 0.000 0.216 89 P C 1.262 178.551 177.300 -0.019 0.000 1.150 89 P CA 0.992 64.077 63.100 -0.024 0.000 0.837 89 P CB 0.059 31.748 31.700 -0.018 0.000 0.786 90 E N -0.181 120.007 120.200 -0.019 0.000 2.051 90 E HA -0.183 4.179 4.350 0.019 0.000 0.192 90 E C 1.921 178.509 176.600 -0.019 0.000 0.991 90 E CA 1.269 57.659 56.400 -0.017 0.000 0.799 90 E CB -0.788 28.903 29.700 -0.015 0.000 0.748 90 E HN 0.427 nan 8.360 nan 0.000 0.449 91 E N 0.065 120.253 120.200 -0.020 0.000 2.072 91 E HA -0.131 4.230 4.350 0.019 0.000 0.191 91 E C 2.121 178.707 176.600 -0.023 0.000 0.985 91 E CA 1.165 57.553 56.400 -0.019 0.000 0.801 91 E CB -0.054 29.636 29.700 -0.017 0.000 0.750 91 E HN 0.056 nan 8.360 nan 0.000 0.452 92 V N 1.410 121.308 119.914 -0.026 0.000 2.287 92 V HA -0.291 3.840 4.120 0.019 0.000 0.248 92 V C 2.433 178.519 176.094 -0.014 0.000 1.053 92 V CA 2.148 64.433 62.300 -0.025 0.000 1.027 92 V CB -0.497 31.315 31.823 -0.019 0.000 0.646 92 V HN 0.148 nan 8.190 nan 0.000 0.447 93 R N 0.652 121.145 120.500 -0.010 0.000 2.081 93 R HA -0.210 4.141 4.340 0.019 0.000 0.235 93 R C 2.201 178.481 176.300 -0.033 0.000 1.131 93 R CA 2.138 58.227 56.100 -0.018 0.000 0.960 93 R CB -0.490 29.797 30.300 -0.022 0.000 0.856 93 R HN 0.561 nan 8.270 nan 0.000 0.436 94 E N 0.113 120.296 120.200 -0.028 0.000 2.047 94 E HA -0.113 4.248 4.350 0.019 0.000 0.191 94 E C 1.878 178.465 176.600 -0.022 0.000 0.987 94 E CA 1.663 58.047 56.400 -0.027 0.000 0.799 94 E CB -0.268 29.420 29.700 -0.020 0.000 0.752 94 E HN 0.443 nan 8.360 nan 0.000 0.449 95 L N -0.023 121.187 121.223 -0.022 0.000 2.027 95 L HA -0.100 4.252 4.340 0.019 0.000 0.206 95 L C 2.669 179.530 176.870 -0.015 0.000 1.074 95 L CA 1.809 56.636 54.840 -0.023 0.000 0.745 95 L CB -0.679 41.356 42.059 -0.041 0.000 0.898 95 L HN 0.361 nan 8.230 nan 0.000 0.433 96 T N -4.566 109.968 114.554 -0.032 0.000 3.033 96 T HA 0.235 4.596 4.350 0.019 0.000 0.248 96 T C 1.502 176.304 174.700 0.171 0.000 1.040 96 T CA 0.660 62.776 62.100 0.026 0.000 1.133 96 T CB 0.697 69.510 68.868 -0.092 0.000 0.895 96 T HN 0.425 nan 8.240 nan 0.000 0.465 97 G N 0.742 109.532 108.800 -0.018 0.000 2.176 97 G HA2 -0.085 3.887 3.960 0.019 0.000 0.232 97 G HA3 -0.085 3.887 3.960 0.019 0.000 0.232 97 G C -0.155 174.342 174.900 -0.671 0.000 0.986 97 G CA -0.078 44.834 45.100 -0.313 0.000 0.643 97 G HN 0.566 nan 8.290 nan 0.000 0.522 98 F N 0.391 120.346 119.950 0.008 0.000 2.620 98 F HA 0.829 5.368 4.527 0.020 0.000 0.320 98 F C 0.572 176.371 175.800 -0.002 0.000 1.069 98 F CA -0.684 57.325 58.000 0.015 0.000 0.953 98 F CB 1.530 40.553 39.000 0.039 0.000 1.322 98 F HN 0.278 nan 8.300 nan 0.000 0.479 99 A N 1.415 124.346 122.820 0.185 0.000 2.351 99 A HA 0.465 4.796 4.320 0.019 0.000 0.257 99 A C -0.180 177.457 177.584 0.087 0.000 1.087 99 A CA -0.465 51.629 52.037 0.095 0.000 0.798 99 A CB 0.224 19.266 19.000 0.071 0.000 1.033 99 A HN 0.839 nan 8.150 nan 0.000 0.488 100 I N 0.952 121.548 120.570 0.044 0.000 2.710 100 I HA 0.334 4.516 4.170 0.019 0.000 0.286 100 I C 1.331 177.466 176.117 0.030 0.000 1.181 100 I CA 1.892 63.207 61.300 0.025 0.000 1.430 100 I CB 0.444 38.442 38.000 -0.002 0.000 1.367 100 I HN 1.211 nan 8.210 nan 0.000 0.577 101 G N 4.239 113.056 108.800 0.028 0.000 2.213 101 G HA2 -0.224 3.747 3.960 0.019 0.000 0.236 101 G HA3 -0.224 3.747 3.960 0.019 0.000 0.236 101 G C 0.690 175.610 174.900 0.033 0.000 0.991 101 G CA 0.096 45.211 45.100 0.026 0.000 0.629 101 G HN 1.220 nan 8.290 nan 0.000 0.517 102 G N -0.309 108.521 108.800 0.050 0.000 3.979 102 G HA2 0.506 4.478 3.960 0.019 0.000 0.287 102 G HA3 0.506 4.478 3.960 0.019 0.000 0.287 102 G C 0.211 175.123 174.900 0.021 0.000 1.011 102 G CA 0.572 45.701 45.100 0.049 0.000 0.818 102 G HN 0.961 nan 8.290 nan 0.000 0.470 103 V N 3.700 123.630 119.914 0.026 0.000 2.485 103 V HA 0.170 4.302 4.120 0.019 0.000 0.287 103 V C -1.428 174.644 176.094 -0.036 0.000 1.022 103 V CA -1.026 61.272 62.300 -0.003 0.000 1.067 103 V CB 0.941 32.775 31.823 0.018 0.000 0.967 103 V HN 0.213 nan 8.190 nan 0.000 0.479 104 P HA 0.281 nan 4.420 nan 0.000 0.276 104 P C -2.416 174.949 177.300 0.108 0.000 1.252 104 P CA -2.009 61.054 63.100 -0.062 0.000 0.802 104 P CB 0.865 32.396 31.700 -0.281 0.000 1.035 105 P HA -0.073 nan 4.420 nan 0.000 0.221 105 P C 0.383 177.598 177.300 -0.142 0.000 1.150 105 P CA 1.236 64.357 63.100 0.035 0.000 0.800 105 P CB 0.046 31.767 31.700 0.035 0.000 0.787 106 V N -7.465 112.303 119.914 -0.242 0.000 3.156 106 V HA 0.871 5.003 4.120 0.019 0.000 0.310 106 V C 0.651 176.508 176.094 -0.395 0.000 1.234 106 V CA -0.499 61.543 62.300 -0.431 0.000 1.065 106 V CB 0.815 32.487 31.823 -0.252 0.000 1.088 106 V HN 0.178 nan 8.190 nan 0.000 0.451 107 G N -0.016 108.610 108.800 -0.289 0.000 2.149 107 G HA2 -0.181 3.791 3.960 0.019 0.000 0.235 107 G HA3 -0.181 3.791 3.960 0.019 0.000 0.235 107 G C -0.112 174.904 174.900 0.192 0.000 1.018 107 G CA 0.544 45.625 45.100 -0.031 0.000 0.728 107 G HN 1.331 nan 8.290 nan 0.000 0.508 108 H N -0.482 118.671 119.070 0.137 0.000 2.551 108 H HA 0.304 4.872 4.556 0.019 0.000 0.358 108 H C 1.452 176.837 175.328 0.095 0.000 1.151 108 H CA -0.519 55.626 56.048 0.162 0.000 1.374 108 H CB 0.715 30.536 29.762 0.097 0.000 1.473 108 H HN 0.064 nan 8.280 nan 0.000 0.574 109 N N 0.466 119.290 118.700 0.206 0.000 2.166 109 N HA -0.076 4.675 4.740 0.019 0.000 0.186 109 N C -0.073 175.485 175.510 0.079 0.000 1.019 109 N CA 1.151 54.255 53.050 0.089 0.000 0.856 109 N CB 0.201 38.707 38.487 0.032 0.000 0.993 109 N HN 0.468 nan 8.380 nan 0.000 0.426 110 T N 3.088 117.704 114.554 0.103 0.000 2.892 110 T HA 0.251 4.613 4.350 0.019 0.000 0.311 110 T C -2.731 172.036 174.700 0.111 0.000 1.033 110 T CA -1.278 60.862 62.100 0.068 0.000 0.991 110 T CB 2.702 71.587 68.868 0.028 0.000 0.981 110 T HN 0.012 nan 8.240 nan 0.000 0.457 111 P HA 0.107 nan 4.420 nan 0.000 0.262 111 P C -0.859 176.480 177.300 0.065 0.000 1.182 111 P CA -0.072 63.073 63.100 0.075 0.000 0.761 111 P CB 0.695 32.398 31.700 0.005 0.000 0.795 112 L N 5.665 126.969 121.223 0.135 0.000 2.329 112 L HA 0.467 4.819 4.340 0.019 0.000 0.279 112 L C -2.061 174.796 176.870 -0.021 0.000 1.014 112 L CA -2.664 52.198 54.840 0.036 0.000 0.814 112 L CB 1.414 43.524 42.059 0.084 0.000 1.257 112 L HN 0.172 nan 8.230 nan 0.000 0.424 113 P HA 0.219 nan 4.420 nan 0.000 0.269 113 P C -1.002 176.186 177.300 -0.187 0.000 1.209 113 P CA -0.172 62.847 63.100 -0.135 0.000 0.776 113 P CB 0.849 32.503 31.700 -0.076 0.000 0.876 114 A N 2.516 125.151 122.820 -0.309 0.000 2.365 114 A HA 0.702 5.034 4.320 0.019 0.000 0.318 114 A C -1.539 175.730 177.584 -0.524 0.000 1.091 114 A CA -0.478 51.379 52.037 -0.300 0.000 0.763 114 A CB 0.804 19.721 19.000 -0.139 0.000 1.248 114 A HN 0.467 nan 8.150 nan 0.000 0.442 115 Y N 0.430 120.588 120.300 -0.237 0.000 2.409 115 Y HA 0.600 5.162 4.550 0.019 0.000 0.343 115 Y C -0.320 175.556 175.900 -0.041 0.000 0.973 115 Y CA -0.536 57.469 58.100 -0.159 0.000 1.064 115 Y CB 2.241 40.545 38.460 -0.259 0.000 1.207 115 Y HN 0.685 nan 8.280 nan 0.000 0.452 116 L N 3.618 124.921 121.223 0.133 0.000 2.325 116 L HA 0.467 4.819 4.340 0.019 0.000 0.281 116 L C -0.572 176.372 176.870 0.123 0.000 1.004 116 L CA -0.728 54.176 54.840 0.108 0.000 0.823 116 L CB 1.011 43.100 42.059 0.049 0.000 1.236 116 L HN 0.584 nan 8.230 nan 0.000 0.415 117 D N 3.708 124.185 120.400 0.129 0.000 2.502 117 D HA -0.105 4.547 4.640 0.019 0.000 0.249 117 D C 1.183 177.536 176.300 0.088 0.000 1.188 117 D CA 0.597 54.664 54.000 0.112 0.000 0.890 117 D CB 0.991 41.858 40.800 0.112 0.000 1.140 117 D HN 0.772 nan 8.370 nan 0.000 0.505 118 E N 2.412 122.654 120.200 0.070 0.000 2.209 118 E HA -0.245 4.117 4.350 0.019 0.000 0.196 118 E C 0.683 177.306 176.600 0.039 0.000 0.993 118 E CA 0.873 57.302 56.400 0.049 0.000 0.819 118 E CB -0.005 29.716 29.700 0.035 0.000 0.745 118 E HN 0.381 nan 8.360 nan 0.000 0.477 119 D N 1.055 121.484 120.400 0.048 0.000 2.263 119 D HA -0.087 4.564 4.640 0.019 0.000 0.208 119 D C 1.886 178.228 176.300 0.070 0.000 0.971 119 D CA 0.685 54.704 54.000 0.032 0.000 0.867 119 D CB -0.099 40.737 40.800 0.061 0.000 0.929 119 D HN 0.278 nan 8.370 nan 0.000 0.492 120 L N 0.006 121.318 121.223 0.148 0.000 2.275 120 L HA -0.078 4.273 4.340 0.019 0.000 0.215 120 L C 2.138 179.119 176.870 0.185 0.000 1.119 120 L CA 0.404 55.398 54.840 0.255 0.000 0.790 120 L CB -0.209 41.946 42.059 0.161 0.000 0.919 120 L HN 0.069 nan 8.230 nan 0.000 0.443 121 L N -0.504 120.762 121.223 0.072 0.000 2.456 121 L HA -0.060 4.292 4.340 0.019 0.000 0.224 121 L C 2.282 179.141 176.870 -0.019 0.000 1.148 121 L CA 0.748 55.609 54.840 0.034 0.000 0.825 121 L CB -0.773 41.297 42.059 0.017 0.000 0.937 121 L HN 0.288 nan 8.230 nan 0.000 0.450 122 G N -1.383 107.344 108.800 -0.122 0.000 2.920 122 G HA2 -0.039 3.932 3.960 0.019 0.000 0.208 122 G HA3 -0.039 3.932 3.960 0.019 0.000 0.208 122 G C 0.093 174.786 174.900 -0.344 0.000 1.159 122 G CA -0.097 44.846 45.100 -0.261 0.000 0.784 122 G HN 0.197 nan 8.290 nan 0.000 0.535 123 Y N -0.549 119.762 120.300 0.018 0.000 2.487 123 Y HA 0.349 4.911 4.550 0.020 0.000 0.337 123 Y C -1.107 174.802 175.900 0.015 0.000 1.076 123 Y CA -2.358 55.755 58.100 0.022 0.000 1.115 123 Y CB 2.220 40.698 38.460 0.030 0.000 1.235 123 Y HN -0.144 nan 8.280 nan 0.000 0.468 124 P HA -0.078 nan 4.420 nan 0.000 0.225 124 P C -0.627 176.716 177.300 0.072 0.000 1.156 124 P CA 1.240 64.403 63.100 0.105 0.000 0.787 124 P CB 0.833 32.588 31.700 0.092 0.000 0.802 125 E N -0.767 119.480 120.200 0.077 0.000 2.401 125 E HA 0.452 4.813 4.350 0.019 0.000 0.280 125 E C -1.343 175.217 176.600 -0.066 0.000 1.039 125 E CA -1.041 55.336 56.400 -0.038 0.000 0.814 125 E CB 2.293 31.927 29.700 -0.110 0.000 1.275 125 E HN -0.133 nan 8.360 nan 0.000 0.448 126 V N -2.668 117.133 119.914 -0.189 0.000 3.181 126 V HA 0.772 4.904 4.120 0.019 0.000 0.308 126 V C -1.801 174.093 176.094 -0.332 0.000 1.214 126 V CA -0.971 61.237 62.300 -0.152 0.000 1.053 126 V CB 1.728 33.498 31.823 -0.089 0.000 1.069 126 V HN 0.773 nan 8.190 nan 0.000 0.441 127 W N 1.231 122.408 121.300 -0.204 0.000 2.424 127 W HA 0.873 5.538 4.660 0.008 0.000 0.318 127 W C 0.214 176.534 176.519 -0.333 0.000 1.016 127 W CA -0.092 57.104 57.345 -0.248 0.000 1.268 127 W CB 1.845 31.206 29.460 -0.165 0.000 1.297 127 W HN 0.992 nan 8.180 nan 0.000 0.428 128 A N 2.171 124.726 122.820 -0.441 0.000 2.282 128 A HA 0.888 5.220 4.320 0.019 0.000 0.319 128 A C 0.038 177.399 177.584 -0.371 0.000 1.121 128 A CA -0.728 51.005 52.037 -0.507 0.000 0.836 128 A CB 0.508 19.004 19.000 -0.839 0.000 1.146 128 A HN 0.777 nan 8.150 nan 0.000 0.494 129 A N -0.133 122.586 122.820 -0.168 0.000 2.511 129 A HA 0.462 4.794 4.320 0.019 0.000 0.242 129 A C 1.021 178.637 177.584 0.054 0.000 1.069 129 A CA 0.384 52.397 52.037 -0.039 0.000 0.763 129 A CB -0.210 18.780 19.000 -0.018 0.000 1.001 129 A HN 1.728 nan 8.150 nan 0.000 0.498 130 G N 0.290 109.151 108.800 0.102 0.000 3.690 130 G HA2 0.481 4.452 3.960 0.019 0.000 0.283 130 G HA3 0.481 4.452 3.960 0.019 0.000 0.283 130 G C 0.858 175.774 174.900 0.027 0.000 1.057 130 G CA 0.507 45.704 45.100 0.161 0.000 0.821 130 G HN 2.136 nan 8.290 nan 0.000 0.526 131 G N -0.501 108.264 108.800 -0.058 0.000 2.380 131 G HA2 -0.029 3.943 3.960 0.019 0.000 0.197 131 G HA3 -0.029 3.943 3.960 0.019 0.000 0.197 131 G C 0.393 175.399 174.900 0.177 0.000 1.001 131 G CA 0.555 45.646 45.100 -0.016 0.000 0.668 131 G HN 1.498 nan 8.290 nan 0.000 0.483 132 T N -2.915 111.704 114.554 0.108 0.000 2.816 132 T HA 0.688 5.049 4.350 0.019 0.000 0.299 132 T C -2.421 172.316 174.700 0.062 0.000 1.230 132 T CA -0.599 61.561 62.100 0.100 0.000 1.007 132 T CB 2.478 71.400 68.868 0.090 0.000 1.289 132 T HN -0.124 nan 8.240 nan 0.000 0.508 133 P HA 0.024 nan 4.420 nan 0.000 0.221 133 P C 0.907 178.218 177.300 0.017 0.000 1.145 133 P CA 0.844 63.961 63.100 0.027 0.000 0.795 133 P CB 0.032 31.744 31.700 0.021 0.000 0.775 134 R N -1.548 118.966 120.500 0.024 0.000 2.334 134 R HA 0.421 4.773 4.340 0.019 0.000 0.216 134 R C 0.632 176.949 176.300 0.027 0.000 0.905 134 R CA -0.147 55.961 56.100 0.014 0.000 1.064 134 R CB 0.304 30.613 30.300 0.014 0.000 1.046 134 R HN 0.052 nan 8.270 nan 0.000 0.508 135 A N 1.653 124.503 122.820 0.049 0.000 2.312 135 A HA 0.707 5.039 4.320 0.019 0.000 0.326 135 A C -0.557 177.088 177.584 0.101 0.000 1.172 135 A CA -0.454 51.631 52.037 0.080 0.000 0.821 135 A CB 0.722 19.777 19.000 0.093 0.000 1.166 135 A HN 0.136 nan 8.150 nan 0.000 0.493 136 L N 1.073 122.393 121.223 0.161 0.000 2.469 136 L HA 0.724 5.076 4.340 0.019 0.000 0.256 136 L C -1.230 175.867 176.870 0.377 0.000 1.006 136 L CA -0.676 54.295 54.840 0.219 0.000 0.832 136 L CB 2.412 44.613 42.059 0.236 0.000 1.421 136 L HN 0.849 nan 8.230 nan 0.000 0.410 137 F N -0.688 119.375 119.950 0.189 0.000 2.574 137 F HA 0.642 5.179 4.527 0.016 0.000 0.313 137 F C -0.583 175.122 175.800 -0.158 0.000 1.130 137 F CA -0.921 57.106 58.000 0.046 0.000 0.936 137 F CB 1.264 40.240 39.000 -0.039 0.000 1.219 137 F HN 0.356 nan 8.300 nan 0.000 0.445 138 R N 2.841 123.104 120.500 -0.395 0.000 2.490 138 R HA 0.801 5.153 4.340 0.019 0.000 0.280 138 R C -1.143 174.926 176.300 -0.386 0.000 1.077 138 R CA -0.032 55.474 56.100 -0.990 0.000 1.065 138 R CB 0.914 30.360 30.300 -1.424 0.000 1.003 138 R HN 1.141 nan 8.270 nan 0.000 0.470 139 A N 1.995 124.583 122.820 -0.386 0.000 2.594 139 A HA 0.304 4.635 4.320 0.019 0.000 0.296 139 A C -0.618 176.890 177.584 -0.126 0.000 1.061 139 A CA -0.713 51.243 52.037 -0.135 0.000 0.689 139 A CB 1.234 20.222 19.000 -0.019 0.000 1.280 139 A HN 0.806 nan 8.150 nan 0.000 0.406 140 T N -0.123 114.414 114.554 -0.028 0.000 2.868 140 T HA 0.484 4.846 4.350 0.019 0.000 0.292 140 T C -1.837 172.867 174.700 0.007 0.000 1.028 140 T CA -1.032 61.065 62.100 -0.004 0.000 1.059 140 T CB 0.704 69.593 68.868 0.036 0.000 0.991 140 T HN 0.226 nan 8.240 nan 0.000 0.531 141 P HA -0.077 nan 4.420 nan 0.000 0.216 141 P C 1.527 178.844 177.300 0.029 0.000 1.150 141 P CA 1.037 64.154 63.100 0.029 0.000 0.837 141 P CB 0.078 31.811 31.700 0.056 0.000 0.786 142 K N 0.368 120.794 120.400 0.044 0.000 2.057 142 K HA -0.198 4.133 4.320 0.019 0.000 0.207 142 K C 1.894 178.543 176.600 0.082 0.000 1.049 142 K CA 1.576 57.897 56.287 0.057 0.000 0.931 142 K CB -0.232 32.306 32.500 0.063 0.000 0.714 142 K HN 0.098 nan 8.250 nan 0.000 0.440 143 E N 0.499 120.765 120.200 0.110 0.000 2.077 143 E HA -0.202 4.160 4.350 0.019 0.000 0.193 143 E C 1.994 178.585 176.600 -0.016 0.000 0.989 143 E CA 1.015 57.523 56.400 0.180 0.000 0.800 143 E CB -0.103 29.750 29.700 0.255 0.000 0.746 143 E HN 0.183 nan 8.360 nan 0.000 0.452 144 L N 1.038 122.242 121.223 -0.032 0.000 2.046 144 L HA -0.168 4.183 4.340 0.019 0.000 0.208 144 L C 1.987 178.799 176.870 -0.097 0.000 1.077 144 L CA 1.521 56.311 54.840 -0.083 0.000 0.747 144 L CB -0.310 41.709 42.059 -0.066 0.000 0.896 144 L HN 0.133 nan 8.230 nan 0.000 0.432 145 L N -0.933 120.263 121.223 -0.045 0.000 2.056 145 L HA -0.163 4.188 4.340 0.019 0.000 0.207 145 L C 2.608 179.452 176.870 -0.044 0.000 1.078 145 L CA 1.211 56.029 54.840 -0.036 0.000 0.749 145 L CB -0.765 41.293 42.059 -0.002 0.000 0.901 145 L HN 0.369 nan 8.230 nan 0.000 0.433 146 A N -0.320 122.495 122.820 -0.008 0.000 1.969 146 A HA -0.204 4.127 4.320 0.019 0.000 0.218 146 A C 2.156 179.702 177.584 -0.065 0.000 1.169 146 A CA 1.493 53.563 52.037 0.056 0.000 0.635 146 A CB -0.541 18.609 19.000 0.250 0.000 0.810 146 A HN 0.350 nan 8.150 nan 0.000 0.445 147 L N 0.239 121.227 121.223 -0.391 0.000 2.072 147 L HA -0.081 4.271 4.340 0.019 0.000 0.205 147 L C 2.580 179.273 176.870 -0.295 0.000 1.079 147 L CA 2.879 57.321 54.840 -0.663 0.000 0.752 147 L CB -0.696 40.774 42.059 -0.982 0.000 0.906 147 L HN 0.500 nan 8.230 nan 0.000 0.436 148 T N -4.186 110.244 114.554 -0.206 0.000 3.035 148 T HA 0.246 4.607 4.350 0.019 0.000 0.259 148 T C 1.564 176.197 174.700 -0.113 0.000 1.078 148 T CA 0.416 62.428 62.100 -0.145 0.000 1.132 148 T CB -0.359 68.439 68.868 -0.117 0.000 0.900 148 T HN 0.644 nan 8.240 nan 0.000 0.480 149 G N 1.761 110.507 108.800 -0.090 0.000 2.153 149 G HA2 -0.056 3.916 3.960 0.019 0.000 0.252 149 G HA3 -0.056 3.916 3.960 0.019 0.000 0.252 149 G C 0.308 175.150 174.900 -0.096 0.000 0.994 149 G CA 0.073 45.129 45.100 -0.073 0.000 0.698 149 G HN 1.194 nan 8.290 nan 0.000 0.521 150 A N -0.495 122.264 122.820 -0.102 0.000 2.483 150 A HA 0.557 4.888 4.320 0.019 0.000 0.238 150 A C 0.698 178.216 177.584 -0.110 0.000 1.070 150 A CA 0.904 52.863 52.037 -0.130 0.000 0.770 150 A CB 0.338 19.281 19.000 -0.094 0.000 1.008 150 A HN 0.879 nan 8.150 nan 0.000 0.497 151 Q N 1.906 121.607 119.800 -0.165 0.000 2.294 151 Q HA 0.432 4.784 4.340 0.019 0.000 0.257 151 Q C -0.862 175.154 176.000 0.027 0.000 0.955 151 Q CA -0.518 55.240 55.803 -0.075 0.000 0.936 151 Q CB 0.668 29.341 28.738 -0.109 0.000 1.188 151 Q HN 0.552 nan 8.270 nan 0.000 0.420 152 V N 3.304 123.241 119.914 0.038 0.000 2.585 152 V HA 0.456 4.588 4.120 0.019 0.000 0.296 152 V C 0.172 176.322 176.094 0.094 0.000 1.035 152 V CA 0.526 62.862 62.300 0.060 0.000 1.084 152 V CB 0.529 32.376 31.823 0.040 0.000 0.953 152 V HN 0.890 nan 8.190 nan 0.000 0.483 153 A N 3.693 126.579 122.820 0.110 0.000 2.606 153 A HA 0.617 4.948 4.320 0.019 0.000 0.293 153 A C -1.085 176.545 177.584 0.078 0.000 1.082 153 A CA -0.716 51.386 52.037 0.110 0.000 0.685 153 A CB 1.573 20.677 19.000 0.175 0.000 1.284 153 A HN 0.731 nan 8.150 nan 0.000 0.408 154 D N 1.007 121.435 120.400 0.048 0.000 2.339 154 D HA 0.476 5.128 4.640 0.019 0.000 0.241 154 D C 0.311 176.620 176.300 0.014 0.000 1.183 154 D CA 0.095 54.110 54.000 0.025 0.000 0.859 154 D CB 0.319 41.124 40.800 0.008 0.000 1.067 154 D HN 0.351 nan 8.370 nan 0.000 0.484 155 L N 3.110 124.345 121.223 0.021 0.000 2.685 155 L HA 0.140 4.492 4.340 0.019 0.000 0.235 155 L C 1.133 177.979 176.870 -0.041 0.000 1.070 155 L CA -0.332 54.505 54.840 -0.006 0.000 0.888 155 L CB -0.124 41.973 42.059 0.063 0.000 1.203 155 L HN 0.357 nan 8.230 nan 0.000 0.499 156 K N 1.500 121.891 120.400 -0.013 0.000 2.258 156 K HA 0.159 4.491 4.320 0.019 0.000 0.264 156 K C -0.414 176.166 176.600 -0.033 0.000 1.007 156 K CA -0.339 55.938 56.287 -0.017 0.000 0.941 156 K CB 0.849 33.353 32.500 0.006 0.000 0.966 156 K HN -0.012 nan 8.250 nan 0.000 0.480 157 E N 1.043 121.223 120.200 -0.033 0.000 2.360 157 E HA 0.194 4.555 4.350 0.019 0.000 0.269 157 E C 0.459 177.046 176.600 -0.021 0.000 1.022 157 E CA 0.406 56.785 56.400 -0.034 0.000 0.887 157 E CB 0.723 30.405 29.700 -0.030 0.000 0.990 157 E HN 0.869 nan 8.360 nan 0.000 0.426 158 G N 0.000 108.787 108.800 -0.022 0.000 5.446 158 G HA2 0.000 3.972 3.960 0.019 0.000 0.244 158 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 158 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925