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 1smc_1_A DATA FIRST_RESID 2 DATA SEQUENCE STTLAIVRLD PGLPLPSRAH DGDAGVDLYS AEDVELAPGR RALVRTGVAV DATA SEQUENCE AVPFGMVGLV HPRSGLATRV GLSIVNSPGT IDAGYRGEIK VALINLDPAA DATA SEQUENCE PIVVHRGDRI AQLLVQRVEL VELVEVSSFD E 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 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 nan 58.200 nan 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 T N 3.089 117.649 114.554 0.010 0.000 2.939 3 T HA 0.440 4.780 4.350 -0.016 0.000 0.312 3 T C 0.796 175.503 174.700 0.012 0.000 1.064 3 T CA 0.958 63.066 62.100 0.013 0.000 1.136 3 T CB -0.263 68.613 68.868 0.012 0.000 1.035 3 T HN 1.079 nan 8.240 nan 0.000 0.538 4 T N 0.850 115.413 114.554 0.015 0.000 2.929 4 T HA 0.626 4.966 4.350 -0.016 0.000 0.284 4 T C -0.548 174.162 174.700 0.017 0.000 1.014 4 T CA -1.088 61.021 62.100 0.014 0.000 1.051 4 T CB 1.216 70.092 68.868 0.014 0.000 1.028 4 T HN 0.369 nan 8.240 nan 0.000 0.485 5 L N 2.413 123.645 121.223 0.016 0.000 2.345 5 L HA 0.706 5.036 4.340 -0.016 0.000 0.274 5 L C 0.141 177.022 176.870 0.019 0.000 0.999 5 L CA -0.593 54.258 54.840 0.019 0.000 0.849 5 L CB 0.686 42.756 42.059 0.017 0.000 1.220 5 L HN 1.030 nan 8.230 nan 0.000 0.422 6 A N 5.890 128.722 122.820 0.019 0.000 2.520 6 A HA 0.437 4.747 4.320 -0.016 0.000 0.245 6 A C -0.339 177.255 177.584 0.018 0.000 1.072 6 A CA 0.216 52.263 52.037 0.016 0.000 0.761 6 A CB -0.095 18.914 19.000 0.014 0.000 1.004 6 A HN 0.826 nan 8.150 nan 0.000 0.499 7 I N 2.940 123.520 120.570 0.016 0.000 2.569 7 I HA 0.499 4.660 4.170 -0.016 0.000 0.290 7 I C -1.264 174.862 176.117 0.014 0.000 1.088 7 I CA -0.718 60.594 61.300 0.019 0.000 1.047 7 I CB 2.084 40.100 38.000 0.027 0.000 1.237 7 I HN 0.345 nan 8.210 nan 0.000 0.421 8 V N 7.609 127.529 119.914 0.011 0.000 2.370 8 V HA 0.447 4.558 4.120 -0.016 0.000 0.283 8 V C 0.323 176.424 176.094 0.013 0.000 1.023 8 V CA -0.624 61.680 62.300 0.006 0.000 0.857 8 V CB 1.427 33.247 31.823 -0.005 0.000 0.985 8 V HN 0.633 nan 8.190 nan 0.000 0.443 9 R N 4.552 125.059 120.500 0.011 0.000 2.612 9 R HA 0.278 4.608 4.340 -0.016 0.000 0.273 9 R C 0.985 177.289 176.300 0.007 0.000 1.376 9 R CA -0.211 55.897 56.100 0.013 0.000 1.171 9 R CB 0.192 30.495 30.300 0.006 0.000 1.151 9 R HN 0.698 nan 8.270 nan 0.000 0.560 10 L N 0.281 121.510 121.223 0.010 0.000 2.079 10 L HA -0.159 4.172 4.340 -0.016 0.000 0.210 10 L C 1.077 177.951 176.870 0.006 0.000 1.081 10 L CA 1.296 56.140 54.840 0.006 0.000 0.752 10 L CB -0.124 41.941 42.059 0.009 0.000 0.896 10 L HN 0.449 nan 8.230 nan 0.000 0.433 11 D N 0.138 120.544 120.400 0.010 0.000 2.443 11 D HA 0.137 4.767 4.640 -0.016 0.000 0.221 11 D C -1.718 174.577 176.300 -0.008 0.000 1.097 11 D CA -1.925 52.077 54.000 0.003 0.000 0.865 11 D CB 1.575 42.382 40.800 0.011 0.000 1.034 11 D HN -0.017 nan 8.370 nan 0.000 0.511 12 P HA 0.061 nan 4.420 nan 0.000 0.233 12 P C 1.203 178.481 177.300 -0.036 0.000 1.167 12 P CA 0.184 63.271 63.100 -0.022 0.000 0.770 12 P CB 0.286 31.976 31.700 -0.017 0.000 0.837 13 G N -0.376 108.401 108.800 -0.037 0.000 2.776 13 G HA2 0.071 4.022 3.960 -0.016 0.000 0.209 13 G HA3 0.071 4.022 3.960 -0.016 0.000 0.209 13 G C 0.514 175.361 174.900 -0.090 0.000 1.145 13 G CA 0.070 45.138 45.100 -0.052 0.000 0.791 13 G HN 0.231 nan 8.290 nan 0.000 0.530 14 L N 0.289 121.447 121.223 -0.109 0.000 2.334 14 L HA 0.420 4.750 4.340 -0.016 0.000 0.272 14 L C -2.183 174.532 176.870 -0.258 0.000 1.020 14 L CA -2.363 52.347 54.840 -0.217 0.000 0.812 14 L CB 2.012 43.971 42.059 -0.167 0.000 1.264 14 L HN -0.167 nan 8.230 nan 0.000 0.439 15 P HA 0.094 nan 4.420 nan 0.000 0.272 15 P C -0.624 176.600 177.300 -0.126 0.000 1.223 15 P CA -0.585 62.333 63.100 -0.303 0.000 0.784 15 P CB 0.518 31.989 31.700 -0.382 0.000 0.923 16 L N 4.514 125.731 121.223 -0.009 0.000 2.513 16 L HA 0.181 4.511 4.340 -0.016 0.000 0.272 16 L C -2.051 174.924 176.870 0.175 0.000 1.187 16 L CA -1.241 53.640 54.840 0.067 0.000 0.895 16 L CB -0.861 41.221 42.059 0.038 0.000 1.147 16 L HN 0.322 nan 8.230 nan 0.000 0.483 17 P HA 0.108 nan 4.420 nan 0.000 0.265 17 P C -1.291 176.069 177.300 0.101 0.000 1.187 17 P CA 0.086 63.295 63.100 0.182 0.000 0.766 17 P CB 0.579 32.334 31.700 0.091 0.000 0.820 18 S N 2.053 117.798 115.700 0.076 0.000 2.564 18 S HA 0.524 4.984 4.470 -0.016 0.000 0.274 18 S C -0.791 173.814 174.600 0.008 0.000 1.124 18 S CA -1.115 57.109 58.200 0.040 0.000 0.869 18 S CB 1.755 64.984 63.200 0.048 0.000 1.105 18 S HN 0.346 nan 8.310 nan 0.000 0.472 19 R N 1.183 121.684 120.500 0.001 0.000 2.210 19 R HA 0.572 4.903 4.340 -0.016 0.000 0.338 19 R C 1.259 177.543 176.300 -0.027 0.000 1.062 19 R CA 0.131 56.230 56.100 -0.001 0.000 0.902 19 R CB 0.514 30.818 30.300 0.007 0.000 1.050 19 R HN 0.891 nan 8.270 nan 0.000 0.461 20 A N 4.111 126.903 122.820 -0.047 0.000 1.877 20 A HA -0.093 4.218 4.320 -0.016 0.000 0.216 20 A C 0.027 177.372 177.584 -0.399 0.000 1.186 20 A CA 1.205 53.113 52.037 -0.215 0.000 0.620 20 A CB -0.285 18.578 19.000 -0.229 0.000 0.822 20 A HN 0.806 nan 8.150 nan 0.000 0.443 21 H N -0.435 118.637 119.070 0.003 0.000 2.679 21 H HA 0.448 4.998 4.556 -0.011 0.000 0.367 21 H C -1.018 174.311 175.328 0.002 0.000 1.162 21 H CA -1.310 54.740 56.048 0.003 0.000 1.181 21 H CB 0.554 30.317 29.762 0.002 0.000 1.693 21 H HN 0.183 nan 8.280 nan 0.000 0.538 22 D N 0.851 121.320 120.400 0.115 0.000 2.449 22 D HA 0.155 4.786 4.640 -0.016 0.000 0.236 22 D C 1.357 177.697 176.300 0.067 0.000 1.149 22 D CA 1.636 55.675 54.000 0.066 0.000 0.878 22 D CB 0.910 41.738 40.800 0.046 0.000 1.198 22 D HN 0.940 nan 8.370 nan 0.000 0.446 23 G N 2.051 110.875 108.800 0.041 0.000 2.302 23 G HA2 -0.291 3.659 3.960 -0.016 0.000 0.263 23 G HA3 -0.291 3.659 3.960 -0.016 0.000 0.263 23 G C 0.163 175.081 174.900 0.029 0.000 0.995 23 G CA 0.298 45.416 45.100 0.029 0.000 0.622 23 G HN 0.560 nan 8.290 nan 0.000 0.538 24 D N 0.590 121.022 120.400 0.053 0.000 2.533 24 D HA 0.446 5.077 4.640 -0.016 0.000 0.236 24 D C 1.529 177.842 176.300 0.021 0.000 1.137 24 D CA 0.841 54.871 54.000 0.051 0.000 0.867 24 D CB 0.870 41.730 40.800 0.101 0.000 1.170 24 D HN 0.492 nan 8.370 nan 0.000 0.474 25 A N 3.057 125.882 122.820 0.008 0.000 1.933 25 A HA 0.133 4.443 4.320 -0.016 0.000 0.218 25 A C 1.231 178.792 177.584 -0.037 0.000 1.175 25 A CA 1.509 53.539 52.037 -0.013 0.000 0.628 25 A CB -0.291 18.703 19.000 -0.010 0.000 0.814 25 A HN 0.530 nan 8.150 nan 0.000 0.444 26 G N -1.316 107.464 108.800 -0.035 0.000 2.473 26 G HA2 0.531 4.482 3.960 -0.016 0.000 0.321 26 G HA3 0.531 4.482 3.960 -0.016 0.000 0.321 26 G C -0.518 174.361 174.900 -0.034 0.000 1.200 26 G CA 0.129 45.194 45.100 -0.058 0.000 0.963 26 G HN 0.873 nan 8.290 nan 0.000 0.483 27 V N -0.992 118.896 119.914 -0.044 0.000 2.532 27 V HA 0.526 4.636 4.120 -0.016 0.000 0.295 27 V C -0.690 175.360 176.094 -0.073 0.000 1.041 27 V CA -1.290 60.987 62.300 -0.038 0.000 0.926 27 V CB 1.808 33.620 31.823 -0.019 0.000 0.992 27 V HN 0.498 nan 8.190 nan 0.000 0.457 28 D N 3.486 123.818 120.400 -0.114 0.000 2.304 28 D HA 0.478 5.109 4.640 -0.016 0.000 0.250 28 D C -0.210 175.901 176.300 -0.315 0.000 1.107 28 D CA 0.252 54.120 54.000 -0.219 0.000 0.885 28 D CB 1.685 42.312 40.800 -0.289 0.000 1.192 28 D HN 0.558 nan 8.370 nan 0.000 0.436 29 L N 2.494 123.558 121.223 -0.265 0.000 2.325 29 L HA 0.323 4.653 4.340 -0.016 0.000 0.279 29 L C -0.283 176.397 176.870 -0.317 0.000 1.054 29 L CA -0.848 53.871 54.840 -0.202 0.000 0.804 29 L CB 0.612 42.633 42.059 -0.064 0.000 1.200 29 L HN 0.279 nan 8.230 nan 0.000 0.436 30 Y N 0.480 120.792 120.300 0.020 0.000 2.376 30 Y HA 0.243 4.787 4.550 -0.011 0.000 0.325 30 Y C 0.696 176.611 175.900 0.025 0.000 1.199 30 Y CA -0.233 57.880 58.100 0.022 0.000 1.206 30 Y CB 1.756 40.228 38.460 0.020 0.000 1.229 30 Y HN 0.455 nan 8.280 nan 0.000 0.480 31 S N 0.982 116.799 115.700 0.194 0.000 2.523 31 S HA 0.405 4.865 4.470 -0.016 0.000 0.275 31 S C 0.814 175.490 174.600 0.126 0.000 1.281 31 S CA -0.220 58.057 58.200 0.128 0.000 1.050 31 S CB 0.481 63.741 63.200 0.100 0.000 0.937 31 S HN 0.835 nan 8.310 nan 0.000 0.492 32 A N 4.182 127.056 122.820 0.091 0.000 2.208 32 A HA 0.213 4.524 4.320 -0.016 0.000 0.209 32 A C 0.485 178.103 177.584 0.057 0.000 1.161 32 A CA 0.257 52.334 52.037 0.066 0.000 0.782 32 A CB -0.183 18.848 19.000 0.052 0.000 0.816 32 A HN 0.887 nan 8.150 nan 0.000 0.477 33 E N -0.205 120.033 120.200 0.063 0.000 2.367 33 E HA 0.414 4.755 4.350 -0.016 0.000 0.273 33 E C -1.954 174.687 176.600 0.068 0.000 0.903 33 E CA -1.146 55.288 56.400 0.056 0.000 0.764 33 E CB 0.981 30.706 29.700 0.043 0.000 1.252 33 E HN 0.031 nan 8.360 nan 0.000 0.446 34 D N 1.517 121.961 120.400 0.072 0.000 2.317 34 D HA 0.316 4.946 4.640 -0.016 0.000 0.252 34 D C -0.908 175.416 176.300 0.039 0.000 1.174 34 D CA -0.101 53.949 54.000 0.083 0.000 0.866 34 D CB 1.886 42.756 40.800 0.118 0.000 1.127 34 D HN 0.196 nan 8.370 nan 0.000 0.467 35 V N 2.005 121.923 119.914 0.007 0.000 2.932 35 V HA 0.302 4.413 4.120 -0.016 0.000 0.307 35 V C -1.386 174.686 176.094 -0.036 0.000 1.147 35 V CA -0.756 61.540 62.300 -0.007 0.000 0.951 35 V CB 2.513 34.337 31.823 0.001 0.000 1.031 35 V HN 0.512 nan 8.190 nan 0.000 0.426 36 E N 5.156 125.339 120.200 -0.028 0.000 2.158 36 E HA 0.579 4.919 4.350 -0.016 0.000 0.271 36 E C -1.599 174.986 176.600 -0.025 0.000 0.911 36 E CA -0.664 55.713 56.400 -0.038 0.000 0.767 36 E CB 1.650 31.332 29.700 -0.031 0.000 1.120 36 E HN 0.729 nan 8.360 nan 0.000 0.405 37 L N 4.053 125.260 121.223 -0.027 0.000 2.276 37 L HA 0.528 4.858 4.340 -0.016 0.000 0.286 37 L C 0.359 177.219 176.870 -0.017 0.000 1.024 37 L CA -0.811 54.018 54.840 -0.018 0.000 0.826 37 L CB 1.373 43.421 42.059 -0.017 0.000 1.211 37 L HN 0.635 nan 8.230 nan 0.000 0.422 38 A N 5.712 128.525 122.820 -0.012 0.000 2.448 38 A HA 0.391 4.702 4.320 -0.016 0.000 0.239 38 A C -2.253 175.325 177.584 -0.010 0.000 1.080 38 A CA -0.963 51.068 52.037 -0.010 0.000 0.779 38 A CB -0.469 18.527 19.000 -0.007 0.000 1.026 38 A HN 0.455 nan 8.150 nan 0.000 0.499 39 P HA 0.174 nan 4.420 nan 0.000 0.260 39 P C 0.995 178.290 177.300 -0.007 0.000 1.172 39 P CA 2.128 65.223 63.100 -0.008 0.000 0.760 39 P CB 0.343 32.039 31.700 -0.007 0.000 0.773 40 G N 2.286 111.081 108.800 -0.008 0.000 2.205 40 G HA2 -0.232 3.719 3.960 -0.016 0.000 0.261 40 G HA3 -0.232 3.719 3.960 -0.016 0.000 0.261 40 G C 0.318 175.214 174.900 -0.007 0.000 0.980 40 G CA -0.344 44.752 45.100 -0.007 0.000 0.632 40 G HN 0.510 nan 8.290 nan 0.000 0.533 41 R N 0.519 121.015 120.500 -0.007 0.000 2.532 41 R HA 0.667 4.998 4.340 -0.016 0.000 0.272 41 R C 0.828 177.125 176.300 -0.006 0.000 1.032 41 R CA -0.263 55.833 56.100 -0.006 0.000 1.089 41 R CB 1.051 31.348 30.300 -0.006 0.000 1.098 41 R HN 0.738 nan 8.270 nan 0.000 0.526 42 R N -0.529 119.968 120.500 -0.005 0.000 2.888 42 R HA 0.862 5.192 4.340 -0.016 0.000 0.266 42 R C -1.367 174.932 176.300 -0.002 0.000 1.020 42 R CA -0.943 55.154 56.100 -0.004 0.000 0.963 42 R CB 1.961 32.259 30.300 -0.004 0.000 1.197 42 R HN 0.564 nan 8.270 nan 0.000 0.481 43 A N 1.334 124.153 122.820 -0.001 0.000 2.572 43 A HA 0.520 4.830 4.320 -0.016 0.000 0.295 43 A C -1.865 175.722 177.584 0.006 0.000 1.072 43 A CA -0.836 51.203 52.037 0.003 0.000 0.691 43 A CB 1.984 20.986 19.000 0.004 0.000 1.291 43 A HN 0.579 nan 8.150 nan 0.000 0.404 44 L N 2.126 123.355 121.223 0.009 0.000 2.255 44 L HA 0.629 4.959 4.340 -0.016 0.000 0.289 44 L C -0.926 175.955 176.870 0.019 0.000 1.046 44 L CA -0.128 54.719 54.840 0.013 0.000 0.816 44 L CB 1.034 43.101 42.059 0.014 0.000 1.197 44 L HN 0.421 nan 8.230 nan 0.000 0.427 45 V N 5.883 125.810 119.914 0.021 0.000 2.398 45 V HA 0.505 4.615 4.120 -0.016 0.000 0.286 45 V C 0.443 176.560 176.094 0.038 0.000 1.026 45 V CA -0.825 61.491 62.300 0.028 0.000 0.868 45 V CB 1.419 33.258 31.823 0.026 0.000 0.982 45 V HN 0.645 nan 8.190 nan 0.000 0.443 46 R N 2.122 122.648 120.500 0.043 0.000 2.543 46 R HA 0.263 4.593 4.340 -0.016 0.000 0.277 46 R C 1.111 177.448 176.300 0.061 0.000 1.074 46 R CA 0.404 56.536 56.100 0.052 0.000 1.076 46 R CB 0.719 31.048 30.300 0.048 0.000 0.993 46 R HN 0.919 nan 8.270 nan 0.000 0.459 47 T N -1.599 112.997 114.554 0.069 0.000 3.040 47 T HA 0.151 4.492 4.350 -0.016 0.000 0.250 47 T C 1.331 176.088 174.700 0.094 0.000 1.058 47 T CA 0.251 62.402 62.100 0.086 0.000 0.988 47 T CB 0.514 69.430 68.868 0.080 0.000 0.993 47 T HN 0.819 nan 8.240 nan 0.000 0.519 48 G N 1.181 110.024 108.800 0.072 0.000 2.155 48 G HA2 -0.191 3.759 3.960 -0.016 0.000 0.257 48 G HA3 -0.191 3.759 3.960 -0.016 0.000 0.257 48 G C 0.139 175.072 174.900 0.055 0.000 0.983 48 G CA 0.479 45.613 45.100 0.057 0.000 0.676 48 G HN 1.624 nan 8.290 nan 0.000 0.528 49 V N -3.646 116.307 119.914 0.064 0.000 3.040 49 V HA 1.027 5.137 4.120 -0.016 0.000 0.312 49 V C -0.052 176.074 176.094 0.054 0.000 1.115 49 V CA -0.477 61.857 62.300 0.056 0.000 0.998 49 V CB 1.966 33.830 31.823 0.069 0.000 1.042 49 V HN 1.890 nan 8.190 nan 0.000 0.433 50 A N 2.225 125.065 122.820 0.034 0.000 2.435 50 A HA 1.013 5.323 4.320 -0.016 0.000 0.304 50 A C -0.506 177.094 177.584 0.026 0.000 1.064 50 A CA -0.163 51.888 52.037 0.022 0.000 0.727 50 A CB 1.960 20.936 19.000 -0.041 0.000 1.284 50 A HN 2.430 nan 8.150 nan 0.000 0.415 51 V N -2.162 117.777 119.914 0.042 0.000 3.102 51 V HA 0.969 5.079 4.120 -0.016 0.000 0.312 51 V C -0.125 175.994 176.094 0.041 0.000 1.135 51 V CA -0.415 61.911 62.300 0.043 0.000 1.022 51 V CB 1.733 33.590 31.823 0.056 0.000 1.056 51 V HN 1.974 nan 8.190 nan 0.000 0.436 52 A N 2.057 124.900 122.820 0.037 0.000 2.664 52 A HA 0.714 5.025 4.320 -0.016 0.000 0.338 52 A C -0.342 177.273 177.584 0.051 0.000 1.280 52 A CA -0.505 51.558 52.037 0.043 0.000 0.809 52 A CB 0.320 19.338 19.000 0.030 0.000 1.114 52 A HN 1.210 nan 8.150 nan 0.000 0.479 53 V N 4.094 124.044 119.914 0.061 0.000 2.493 53 V HA 0.089 4.199 4.120 -0.016 0.000 0.292 53 V C -1.873 174.257 176.094 0.060 0.000 1.016 53 V CA -0.563 61.767 62.300 0.050 0.000 1.097 53 V CB 0.450 32.300 31.823 0.045 0.000 0.947 53 V HN 0.682 nan 8.190 nan 0.000 0.479 54 P HA 0.035 nan 4.420 nan 0.000 0.269 54 P C -0.300 177.064 177.300 0.106 0.000 1.215 54 P CA -0.342 62.809 63.100 0.086 0.000 0.780 54 P CB 0.327 32.067 31.700 0.067 0.000 0.898 55 F N 1.954 121.913 119.950 0.015 0.000 2.607 55 F HA 0.265 4.784 4.527 -0.014 0.000 0.374 55 F C 1.607 177.415 175.800 0.012 0.000 1.104 55 F CA 2.101 60.110 58.000 0.015 0.000 1.296 55 F CB -0.218 38.790 39.000 0.013 0.000 1.085 55 F HN 0.666 nan 8.300 nan 0.000 0.584 56 G N 4.652 113.062 108.800 -0.650 0.000 2.217 56 G HA2 -0.276 3.674 3.960 -0.016 0.000 0.246 56 G HA3 -0.276 3.674 3.960 -0.016 0.000 0.246 56 G C 0.056 174.845 174.900 -0.185 0.000 0.990 56 G CA 0.283 45.169 45.100 -0.357 0.000 0.627 56 G HN 0.640 nan 8.290 nan 0.000 0.522 57 M N -0.467 119.051 119.600 -0.137 0.000 2.821 57 M HA 0.798 5.268 4.480 -0.016 0.000 0.304 57 M C -0.472 175.786 176.300 -0.071 0.000 1.233 57 M CA -1.071 54.184 55.300 -0.075 0.000 0.851 57 M CB 2.628 35.210 32.600 -0.030 0.000 1.723 57 M HN 0.260 nan 8.290 nan 0.000 0.493 58 V N 0.125 120.011 119.914 -0.046 0.000 2.888 58 V HA 0.814 4.924 4.120 -0.016 0.000 0.309 58 V C -0.718 175.360 176.094 -0.026 0.000 1.114 58 V CA -0.345 61.935 62.300 -0.034 0.000 0.940 58 V CB 2.188 33.988 31.823 -0.038 0.000 1.021 58 V HN 0.909 nan 8.190 nan 0.000 0.426 59 G N 5.376 114.165 108.800 -0.018 0.000 2.377 59 G HA2 0.644 4.594 3.960 -0.016 0.000 0.299 59 G HA3 0.644 4.594 3.960 -0.016 0.000 0.299 59 G C -1.235 173.643 174.900 -0.035 0.000 1.150 59 G CA -0.507 44.578 45.100 -0.025 0.000 0.847 59 G HN 0.777 nan 8.290 nan 0.000 0.501 60 L N 1.979 123.161 121.223 -0.068 0.000 2.376 60 L HA 0.350 4.681 4.340 -0.016 0.000 0.275 60 L C -0.435 176.377 176.870 -0.098 0.000 0.987 60 L CA -1.011 53.795 54.840 -0.056 0.000 0.828 60 L CB 2.513 44.547 42.059 -0.041 0.000 1.249 60 L HN 0.199 nan 8.230 nan 0.000 0.409 61 V N 2.653 122.579 119.914 0.019 0.000 2.348 61 V HA 0.303 4.414 4.120 -0.016 0.000 0.270 61 V C -0.101 176.108 176.094 0.193 0.000 1.037 61 V CA -0.302 62.021 62.300 0.037 0.000 0.872 61 V CB 0.407 32.243 31.823 0.023 0.000 1.002 61 V HN 0.634 nan 8.190 nan 0.000 0.464 62 H N 5.207 124.263 119.070 -0.024 0.000 2.529 62 H HA 0.404 4.951 4.556 -0.015 0.000 0.348 62 H C -2.415 172.898 175.328 -0.025 0.000 1.152 62 H CA -2.376 53.658 56.048 -0.023 0.000 1.202 62 H CB 2.366 32.115 29.762 -0.021 0.000 1.562 62 H HN 0.420 nan 8.280 nan 0.000 0.515 63 P HA 0.044 nan 4.420 nan 0.000 0.272 63 P C -0.477 176.844 177.300 0.035 0.000 1.223 63 P CA -0.187 62.933 63.100 0.034 0.000 0.784 63 P CB 0.752 32.453 31.700 0.000 0.000 0.923 64 R N 0.924 121.432 120.500 0.014 0.000 2.389 64 R HA 0.135 4.465 4.340 -0.016 0.000 0.295 64 R C 1.474 177.776 176.300 0.004 0.000 1.075 64 R CA 0.008 56.113 56.100 0.008 0.000 1.005 64 R CB 0.282 30.579 30.300 -0.005 0.000 0.987 64 R HN 0.563 nan 8.270 nan 0.000 0.452 65 S N 1.905 117.608 115.700 0.005 0.000 2.387 65 S HA -0.093 4.367 4.470 -0.016 0.000 0.226 65 S C 1.958 176.557 174.600 -0.002 0.000 1.026 65 S CA 0.728 58.928 58.200 -0.000 0.000 0.972 65 S CB -0.191 63.009 63.200 -0.001 0.000 0.814 65 S HN 0.774 nan 8.310 nan 0.000 0.477 66 G N 2.254 111.055 108.800 0.001 0.000 2.433 66 G HA2 -0.060 3.890 3.960 -0.016 0.000 0.216 66 G HA3 -0.060 3.890 3.960 -0.016 0.000 0.216 66 G C 1.444 176.344 174.900 0.001 0.000 1.186 66 G CA 0.930 46.031 45.100 0.002 0.000 0.779 66 G HN 0.489 nan 8.290 nan 0.000 0.543 67 L N 0.727 121.950 121.223 -0.000 0.000 2.201 67 L HA 0.003 4.334 4.340 -0.016 0.000 0.212 67 L C 3.362 180.229 176.870 -0.005 0.000 1.105 67 L CA 0.711 55.550 54.840 -0.002 0.000 0.775 67 L CB -0.273 41.784 42.059 -0.003 0.000 0.913 67 L HN 0.330 nan 8.230 nan 0.000 0.440 68 A N -0.605 122.211 122.820 -0.006 0.000 1.877 68 A HA -0.190 4.121 4.320 -0.016 0.000 0.216 68 A C 2.372 179.951 177.584 -0.009 0.000 1.186 68 A CA 2.358 54.390 52.037 -0.009 0.000 0.620 68 A CB -0.770 18.224 19.000 -0.011 0.000 0.822 68 A HN 0.317 nan 8.150 nan 0.000 0.443 69 T N -0.748 113.801 114.554 -0.007 0.000 2.851 69 T HA -0.042 4.299 4.350 -0.016 0.000 0.262 69 T C 2.108 176.805 174.700 -0.005 0.000 1.043 69 T CA 1.297 63.393 62.100 -0.007 0.000 1.140 69 T CB -0.163 68.701 68.868 -0.006 0.000 0.872 69 T HN 0.484 nan 8.240 nan 0.000 0.446 70 R N 0.701 121.199 120.500 -0.004 0.000 2.092 70 R HA -0.005 4.325 4.340 -0.016 0.000 0.231 70 R C 2.157 178.455 176.300 -0.004 0.000 1.119 70 R CA 1.485 57.583 56.100 -0.002 0.000 0.970 70 R CB -0.101 30.199 30.300 0.001 0.000 0.864 70 R HN 0.434 nan 8.270 nan 0.000 0.440 71 V N -5.324 114.587 119.914 -0.006 0.000 3.382 71 V HA 0.480 4.590 4.120 -0.016 0.000 0.296 71 V C 0.737 176.825 176.094 -0.010 0.000 1.529 71 V CA 0.261 62.557 62.300 -0.008 0.000 1.048 71 V CB 0.716 32.533 31.823 -0.010 0.000 0.878 71 V HN 0.338 nan 8.190 nan 0.000 0.442 72 G N 1.345 110.140 108.800 -0.009 0.000 2.160 72 G HA2 -0.238 3.712 3.960 -0.016 0.000 0.244 72 G HA3 -0.238 3.712 3.960 -0.016 0.000 0.244 72 G C -0.284 174.609 174.900 -0.012 0.000 1.022 72 G CA 0.405 45.498 45.100 -0.011 0.000 0.741 72 G HN 0.880 nan 8.290 nan 0.000 0.508 73 L N 1.225 122.441 121.223 -0.011 0.000 2.410 73 L HA 0.747 5.078 4.340 -0.016 0.000 0.273 73 L C 0.489 177.352 176.870 -0.011 0.000 1.152 73 L CA 0.950 55.783 54.840 -0.012 0.000 0.855 73 L CB 1.415 43.468 42.059 -0.011 0.000 1.129 73 L HN 0.322 nan 8.230 nan 0.000 0.463 74 S N 4.356 120.049 115.700 -0.012 0.000 2.806 74 S HA 0.726 5.186 4.470 -0.016 0.000 0.306 74 S C -0.982 173.612 174.600 -0.011 0.000 1.167 74 S CA -0.729 57.463 58.200 -0.013 0.000 0.847 74 S CB 0.976 64.166 63.200 -0.016 0.000 1.216 74 S HN 0.484 nan 8.310 nan 0.000 0.532 75 I N 2.353 122.916 120.570 -0.012 0.000 2.439 75 I HA 0.303 4.464 4.170 -0.016 0.000 0.285 75 I C 0.826 176.935 176.117 -0.013 0.000 1.021 75 I CA -0.574 60.721 61.300 -0.009 0.000 1.091 75 I CB 2.045 40.044 38.000 -0.001 0.000 1.242 75 I HN 0.456 nan 8.210 nan 0.000 0.439 76 V N 4.588 124.495 119.914 -0.012 0.000 2.332 76 V HA -0.242 3.869 4.120 -0.016 0.000 0.248 76 V C 1.752 177.837 176.094 -0.016 0.000 1.055 76 V CA 2.028 64.319 62.300 -0.014 0.000 1.038 76 V CB -0.648 31.168 31.823 -0.011 0.000 0.651 76 V HN 0.945 nan 8.190 nan 0.000 0.450 77 N N -0.484 118.207 118.700 -0.016 0.000 2.295 77 N HA 0.036 4.767 4.740 -0.016 0.000 0.221 77 N C 0.479 175.979 175.510 -0.017 0.000 1.129 77 N CA 0.154 53.193 53.050 -0.018 0.000 0.836 77 N CB 0.143 38.617 38.487 -0.022 0.000 1.040 77 N HN 0.310 nan 8.380 nan 0.000 0.494 78 S N 2.322 118.010 115.700 -0.019 0.000 2.549 78 S HA 0.165 4.626 4.470 -0.016 0.000 0.286 78 S C -2.144 172.433 174.600 -0.039 0.000 1.314 78 S CA -0.834 57.353 58.200 -0.023 0.000 1.062 78 S CB 0.029 63.206 63.200 -0.040 0.000 0.865 78 S HN 0.270 nan 8.310 nan 0.000 0.498 79 P HA 0.275 nan 4.420 nan 0.000 0.282 79 P C -0.021 177.304 177.300 0.042 0.000 1.262 79 P CA -0.363 62.759 63.100 0.037 0.000 0.773 79 P CB 0.430 32.176 31.700 0.076 0.000 0.879 80 G N 2.380 111.207 108.800 0.045 0.000 2.340 80 G HA2 0.277 4.228 3.960 -0.016 0.000 0.245 80 G HA3 0.277 4.228 3.960 -0.016 0.000 0.245 80 G C -0.298 174.599 174.900 -0.006 0.000 1.294 80 G CA -0.114 44.988 45.100 0.003 0.000 0.896 80 G HN 0.437 nan 8.290 nan 0.000 0.522 81 T N 3.843 118.375 114.554 -0.038 0.000 2.743 81 T HA 0.355 4.695 4.350 -0.016 0.000 0.292 81 T C 0.240 174.889 174.700 -0.085 0.000 0.972 81 T CA -0.317 61.756 62.100 -0.045 0.000 0.967 81 T CB 0.854 69.697 68.868 -0.041 0.000 0.926 81 T HN 0.261 nan 8.240 nan 0.000 0.459 82 I N 3.869 124.399 120.570 -0.065 0.000 2.328 82 I HA 0.298 4.458 4.170 -0.016 0.000 0.287 82 I C 0.314 176.421 176.117 -0.016 0.000 1.012 82 I CA -0.777 60.483 61.300 -0.068 0.000 1.195 82 I CB 0.879 38.873 38.000 -0.009 0.000 1.350 82 I HN 0.527 nan 8.210 nan 0.000 0.464 83 D N 4.586 124.983 120.400 -0.006 0.000 2.313 83 D HA 0.250 4.881 4.640 -0.016 0.000 0.247 83 D C 1.120 177.470 176.300 0.085 0.000 1.094 83 D CA -0.211 53.806 54.000 0.028 0.000 0.925 83 D CB 2.115 42.934 40.800 0.032 0.000 1.188 83 D HN 0.578 nan 8.370 nan 0.000 0.430 84 A N 1.969 124.824 122.820 0.058 0.000 1.948 84 A HA -0.150 4.161 4.320 -0.016 0.000 0.220 84 A C 1.927 179.587 177.584 0.126 0.000 1.177 84 A CA 2.071 54.160 52.037 0.087 0.000 0.636 84 A CB -0.717 18.330 19.000 0.078 0.000 0.815 84 A HN 0.659 nan 8.150 nan 0.000 0.449 85 G N -2.982 105.900 108.800 0.137 0.000 2.985 85 G HA2 0.163 4.113 3.960 -0.016 0.000 0.209 85 G HA3 0.163 4.113 3.960 -0.016 0.000 0.209 85 G C 0.354 175.340 174.900 0.143 0.000 1.165 85 G CA 0.076 45.254 45.100 0.131 0.000 0.776 85 G HN 0.460 nan 8.290 nan 0.000 0.541 86 Y N 1.766 122.085 120.300 0.031 0.000 2.496 86 Y HA 0.376 4.917 4.550 -0.015 0.000 0.334 86 Y C 0.964 176.877 175.900 0.022 0.000 1.080 86 Y CA -0.712 57.402 58.100 0.023 0.000 1.355 86 Y CB 0.763 39.234 38.460 0.018 0.000 1.193 86 Y HN -0.100 nan 8.280 nan 0.000 0.523 87 R N 4.150 124.370 120.500 -0.465 0.000 2.565 87 R HA 0.257 4.588 4.340 -0.016 0.000 0.347 87 R C 0.549 176.500 176.300 -0.582 0.000 1.010 87 R CA 0.273 56.143 56.100 -0.383 0.000 1.126 87 R CB 0.422 30.612 30.300 -0.183 0.000 1.331 87 R HN 0.851 nan 8.270 nan 0.000 0.552 88 G N 0.470 108.506 108.800 -1.274 0.000 2.563 88 G HA2 0.109 4.060 3.960 -0.016 0.000 0.283 88 G HA3 0.109 4.060 3.960 -0.016 0.000 0.283 88 G C -0.613 174.061 174.900 -0.377 0.000 1.309 88 G CA -0.414 44.220 45.100 -0.776 0.000 1.022 88 G HN 0.120 nan 8.290 nan 0.000 0.501 89 E N -0.849 119.329 120.200 -0.037 0.000 2.344 89 E HA 0.134 4.474 4.350 -0.016 0.000 0.270 89 E C 0.115 176.874 176.600 0.266 0.000 1.021 89 E CA -0.280 56.180 56.400 0.099 0.000 0.887 89 E CB 0.384 30.129 29.700 0.076 0.000 0.997 89 E HN 0.219 nan 8.360 nan 0.000 0.429 90 I N 5.263 125.962 120.570 0.215 0.000 2.517 90 I HA 0.032 4.193 4.170 -0.016 0.000 0.285 90 I C 0.317 176.497 176.117 0.105 0.000 1.106 90 I CA 0.471 61.875 61.300 0.174 0.000 1.402 90 I CB 0.308 38.379 38.000 0.119 0.000 1.399 90 I HN 0.354 nan 8.210 nan 0.000 0.535 91 K N 5.615 126.060 120.400 0.075 0.000 2.259 91 K HA 0.704 5.014 4.320 -0.016 0.000 0.249 91 K C -1.241 175.372 176.600 0.021 0.000 0.942 91 K CA -0.848 55.468 56.287 0.048 0.000 0.816 91 K CB 2.912 35.441 32.500 0.048 0.000 1.155 91 K HN 0.247 nan 8.250 nan 0.000 0.428 92 V N 1.608 121.533 119.914 0.020 0.000 2.444 92 V HA 0.329 4.439 4.120 -0.016 0.000 0.294 92 V C -0.305 175.793 176.094 0.007 0.000 1.022 92 V CA -0.950 61.356 62.300 0.010 0.000 0.850 92 V CB 1.462 33.293 31.823 0.012 0.000 0.992 92 V HN 0.911 nan 8.190 nan 0.000 0.426 93 A N 6.820 129.640 122.820 0.001 0.000 2.922 93 A HA 0.569 4.880 4.320 -0.016 0.000 0.298 93 A C 0.010 177.593 177.584 -0.002 0.000 1.588 93 A CA -0.210 51.826 52.037 -0.001 0.000 1.288 93 A CB -0.555 18.441 19.000 -0.006 0.000 1.130 93 A HN 0.808 nan 8.150 nan 0.000 0.557 94 L N 1.709 122.931 121.223 -0.001 0.000 2.439 94 L HA 0.463 4.793 4.340 -0.016 0.000 0.269 94 L C 0.167 177.033 176.870 -0.006 0.000 1.179 94 L CA 0.080 54.918 54.840 -0.003 0.000 0.828 94 L CB 0.941 42.998 42.059 -0.003 0.000 1.106 94 L HN 0.650 nan 8.230 nan 0.000 0.467 95 I N 2.280 122.845 120.570 -0.008 0.000 2.722 95 I HA 0.286 4.446 4.170 -0.016 0.000 0.295 95 I C -0.900 175.211 176.117 -0.011 0.000 1.161 95 I CA -0.630 60.664 61.300 -0.009 0.000 1.032 95 I CB 2.185 40.180 38.000 -0.009 0.000 1.244 95 I HN 0.528 nan 8.210 nan 0.000 0.421 96 N N 7.409 126.102 118.700 -0.011 0.000 2.469 96 N HA 0.286 5.017 4.740 -0.016 0.000 0.239 96 N C -0.066 175.438 175.510 -0.011 0.000 1.053 96 N CA -0.142 52.901 53.050 -0.012 0.000 0.937 96 N CB 0.659 39.138 38.487 -0.013 0.000 1.163 96 N HN 0.695 nan 8.380 nan 0.000 0.509 97 L N 1.357 122.574 121.223 -0.011 0.000 2.629 97 L HA 0.186 4.517 4.340 -0.016 0.000 0.230 97 L C 0.345 177.209 176.870 -0.010 0.000 1.151 97 L CA -0.108 54.725 54.840 -0.011 0.000 0.924 97 L CB -0.393 41.659 42.059 -0.012 0.000 1.137 97 L HN 0.479 nan 8.230 nan 0.000 0.457 98 D N 0.615 121.009 120.400 -0.010 0.000 2.350 98 D HA 0.094 4.724 4.640 -0.016 0.000 0.249 98 D C -1.369 174.926 176.300 -0.008 0.000 1.119 98 D CA -1.472 52.523 54.000 -0.009 0.000 0.886 98 D CB 1.465 42.260 40.800 -0.009 0.000 1.195 98 D HN -0.111 nan 8.370 nan 0.000 0.437 99 P HA 0.074 nan 4.420 nan 0.000 0.229 99 P C -0.048 177.248 177.300 -0.006 0.000 1.160 99 P CA 0.575 63.671 63.100 -0.006 0.000 0.777 99 P CB 0.499 32.195 31.700 -0.006 0.000 0.814 100 A N -1.650 121.166 122.820 -0.006 0.000 2.150 100 A HA 0.615 4.925 4.320 -0.016 0.000 0.191 100 A C 0.958 178.539 177.584 -0.006 0.000 1.591 100 A CA 0.466 52.500 52.037 -0.005 0.000 1.142 100 A CB -0.177 18.820 19.000 -0.004 0.000 1.326 100 A HN 0.169 nan 8.150 nan 0.000 0.470 101 A N 1.359 124.175 122.820 -0.007 0.000 2.317 101 A HA 0.724 5.034 4.320 -0.016 0.000 0.327 101 A C -2.923 174.655 177.584 -0.011 0.000 1.178 101 A CA -1.680 50.352 52.037 -0.008 0.000 0.817 101 A CB 0.293 19.288 19.000 -0.007 0.000 1.189 101 A HN 0.126 nan 8.150 nan 0.000 0.489 102 P HA 0.337 nan 4.420 nan 0.000 0.272 102 P C -0.762 176.524 177.300 -0.024 0.000 1.230 102 P CA 0.037 63.126 63.100 -0.018 0.000 0.788 102 P CB 0.488 32.177 31.700 -0.018 0.000 0.949 103 I N 0.847 121.398 120.570 -0.030 0.000 2.362 103 I HA 0.221 4.381 4.170 -0.016 0.000 0.289 103 I C -0.376 175.701 176.117 -0.067 0.000 0.994 103 I CA -1.011 60.265 61.300 -0.041 0.000 1.158 103 I CB 1.665 39.646 38.000 -0.033 0.000 1.315 103 I HN -0.072 nan 8.210 nan 0.000 0.451 104 V N 7.623 127.477 119.914 -0.100 0.000 2.364 104 V HA 0.240 4.351 4.120 -0.016 0.000 0.272 104 V C 0.132 176.080 176.094 -0.244 0.000 1.036 104 V CA -0.498 61.688 62.300 -0.191 0.000 0.880 104 V CB 1.526 33.205 31.823 -0.240 0.000 0.991 104 V HN 0.385 nan 8.190 nan 0.000 0.460 105 V N 5.604 125.394 119.914 -0.206 0.000 2.370 105 V HA 0.410 4.520 4.120 -0.016 0.000 0.283 105 V C -0.211 175.791 176.094 -0.153 0.000 1.023 105 V CA -0.594 61.623 62.300 -0.140 0.000 0.857 105 V CB 1.223 33.019 31.823 -0.046 0.000 0.985 105 V HN 0.886 nan 8.190 nan 0.000 0.443 106 H N 3.009 122.098 119.070 0.032 0.000 2.502 106 H HA 0.474 5.021 4.556 -0.016 0.000 0.338 106 H C 0.423 175.778 175.328 0.045 0.000 1.155 106 H CA -0.840 55.228 56.048 0.033 0.000 1.237 106 H CB 1.136 30.917 29.762 0.031 0.000 1.534 106 H HN 0.565 nan 8.280 nan 0.000 0.523 107 R N 1.391 122.005 120.500 0.189 0.000 2.538 107 R HA 0.077 4.407 4.340 -0.016 0.000 0.282 107 R C 0.547 176.912 176.300 0.108 0.000 1.009 107 R CA 1.248 57.417 56.100 0.115 0.000 1.063 107 R CB -0.267 30.075 30.300 0.071 0.000 0.945 107 R HN 1.063 nan 8.270 nan 0.000 0.414 108 G N 3.028 111.901 108.800 0.121 0.000 2.213 108 G HA2 -0.224 3.726 3.960 -0.016 0.000 0.236 108 G HA3 -0.224 3.726 3.960 -0.016 0.000 0.236 108 G C -0.426 174.639 174.900 0.275 0.000 0.991 108 G CA 0.169 45.344 45.100 0.126 0.000 0.629 108 G HN 0.670 nan 8.290 nan 0.000 0.517 109 D N 0.825 121.367 120.400 0.237 0.000 2.341 109 D HA 0.475 5.106 4.640 -0.016 0.000 0.245 109 D C 0.980 177.378 176.300 0.163 0.000 1.106 109 D CA -0.111 54.005 54.000 0.194 0.000 0.905 109 D CB 0.494 41.369 40.800 0.126 0.000 1.202 109 D HN 0.376 nan 8.370 nan 0.000 0.426 110 R N 1.630 122.152 120.500 0.036 0.000 2.267 110 R HA 0.281 4.612 4.340 -0.016 0.000 0.319 110 R C 0.937 177.190 176.300 -0.078 0.000 1.067 110 R CA -0.077 55.920 56.100 -0.171 0.000 0.936 110 R CB 0.550 30.725 30.300 -0.209 0.000 1.006 110 R HN 0.529 nan 8.270 nan 0.000 0.452 111 I N -1.617 118.906 120.570 -0.079 0.000 4.154 111 I HA 0.515 4.676 4.170 -0.016 0.000 0.334 111 I C 0.180 176.277 176.117 -0.034 0.000 1.371 111 I CA -0.282 60.998 61.300 -0.033 0.000 1.110 111 I CB 0.833 38.830 38.000 -0.005 0.000 1.085 111 I HN 0.493 nan 8.210 nan 0.000 0.398 112 A N 1.550 124.335 122.820 -0.058 0.000 2.515 112 A HA 0.680 4.990 4.320 -0.016 0.000 0.292 112 A C -1.729 175.821 177.584 -0.056 0.000 1.065 112 A CA -0.677 51.340 52.037 -0.033 0.000 0.641 112 A CB 0.996 19.988 19.000 -0.014 0.000 1.306 112 A HN 0.379 nan 8.150 nan 0.000 0.441 113 Q N -0.264 119.518 119.800 -0.030 0.000 2.423 113 Q HA 0.801 5.131 4.340 -0.016 0.000 0.278 113 Q C -1.703 174.247 176.000 -0.084 0.000 1.097 113 Q CA -0.884 54.883 55.803 -0.059 0.000 0.809 113 Q CB 2.214 30.926 28.738 -0.044 0.000 1.391 113 Q HN 0.954 nan 8.270 nan 0.000 0.428 114 L N 2.299 123.465 121.223 -0.095 0.000 2.319 114 L HA 0.491 4.821 4.340 -0.016 0.000 0.281 114 L C -1.890 174.901 176.870 -0.133 0.000 1.005 114 L CA -0.508 54.268 54.840 -0.106 0.000 0.828 114 L CB 1.379 43.406 42.059 -0.054 0.000 1.227 114 L HN 0.686 nan 8.230 nan 0.000 0.415 115 L N 5.277 126.376 121.223 -0.207 0.000 2.344 115 L HA 0.715 5.046 4.340 -0.016 0.000 0.272 115 L C -0.549 176.253 176.870 -0.113 0.000 1.035 115 L CA -0.507 54.222 54.840 -0.184 0.000 0.807 115 L CB 2.044 43.920 42.059 -0.305 0.000 1.237 115 L HN 0.317 nan 8.230 nan 0.000 0.442 116 V N 1.520 121.390 119.914 -0.072 0.000 2.588 116 V HA 0.597 4.708 4.120 -0.016 0.000 0.304 116 V C -0.435 175.636 176.094 -0.037 0.000 1.042 116 V CA -0.678 61.595 62.300 -0.045 0.000 0.877 116 V CB 1.621 33.429 31.823 -0.025 0.000 0.996 116 V HN 0.751 nan 8.190 nan 0.000 0.425 117 Q N 2.393 122.174 119.800 -0.032 0.000 2.456 117 Q HA 0.580 4.911 4.340 -0.016 0.000 0.283 117 Q C -0.827 175.156 176.000 -0.027 0.000 1.084 117 Q CA -1.071 54.717 55.803 -0.024 0.000 0.801 117 Q CB 3.138 31.864 28.738 -0.019 0.000 1.434 117 Q HN 0.626 nan 8.270 nan 0.000 0.419 118 R N 0.257 120.742 120.500 -0.025 0.000 2.694 118 R HA 0.361 4.691 4.340 -0.016 0.000 0.268 118 R C -0.559 175.716 176.300 -0.042 0.000 1.061 118 R CA -0.155 55.925 56.100 -0.034 0.000 1.133 118 R CB 0.709 30.994 30.300 -0.025 0.000 1.020 118 R HN 0.290 nan 8.270 nan 0.000 0.475 119 V N 1.772 121.648 119.914 -0.064 0.000 2.876 119 V HA 0.196 4.306 4.120 -0.016 0.000 0.312 119 V C -0.909 175.140 176.094 -0.073 0.000 1.085 119 V CA -0.794 61.467 62.300 -0.065 0.000 0.945 119 V CB 2.246 34.023 31.823 -0.077 0.000 1.017 119 V HN 0.661 nan 8.190 nan 0.000 0.428 120 E N 5.674 125.842 120.200 -0.054 0.000 2.105 120 E HA 0.283 4.623 4.350 -0.016 0.000 0.285 120 E C -0.544 176.022 176.600 -0.057 0.000 1.055 120 E CA -0.150 56.221 56.400 -0.048 0.000 0.843 120 E CB 1.366 31.050 29.700 -0.027 0.000 1.067 120 E HN 0.568 nan 8.360 nan 0.000 0.398 121 L N 4.395 125.573 121.223 -0.076 0.000 2.391 121 L HA 0.063 4.394 4.340 -0.016 0.000 0.249 121 L C 0.510 177.365 176.870 -0.026 0.000 1.308 121 L CA -0.583 54.213 54.840 -0.073 0.000 1.209 121 L CB -0.442 41.542 42.059 -0.125 0.000 1.401 121 L HN 0.237 nan 8.230 nan 0.000 0.416 122 V N -0.937 118.967 119.914 -0.016 0.000 2.763 122 V HA 0.105 4.216 4.120 -0.016 0.000 0.306 122 V C 0.409 176.510 176.094 0.011 0.000 1.059 122 V CA -0.572 61.729 62.300 0.001 0.000 1.138 122 V CB 1.062 32.886 31.823 0.003 0.000 0.940 122 V HN 0.666 nan 8.190 nan 0.000 0.489 123 E N 3.155 123.366 120.200 0.019 0.000 2.167 123 E HA 0.374 4.714 4.350 -0.016 0.000 0.284 123 E C -1.136 175.478 176.600 0.024 0.000 1.016 123 E CA -0.905 55.508 56.400 0.023 0.000 0.817 123 E CB 1.266 30.981 29.700 0.026 0.000 1.080 123 E HN 0.704 nan 8.360 nan 0.000 0.397 124 L N 4.635 125.871 121.223 0.023 0.000 2.367 124 L HA 0.153 4.484 4.340 -0.016 0.000 0.275 124 L C -0.452 176.433 176.870 0.024 0.000 1.129 124 L CA 0.035 54.891 54.840 0.027 0.000 0.839 124 L CB 1.346 43.420 42.059 0.024 0.000 1.133 124 L HN 0.359 nan 8.230 nan 0.000 0.453 125 V N 3.527 123.458 119.914 0.029 0.000 2.376 125 V HA 0.273 4.383 4.120 -0.016 0.000 0.287 125 V C 0.145 176.248 176.094 0.014 0.000 1.015 125 V CA -0.892 61.421 62.300 0.021 0.000 0.834 125 V CB 1.469 33.306 31.823 0.024 0.000 1.001 125 V HN 0.723 nan 8.190 nan 0.000 0.428 126 E N 3.612 123.812 120.200 -0.001 0.000 2.360 126 E HA 0.452 4.793 4.350 -0.016 0.000 0.269 126 E C -0.516 176.059 176.600 -0.042 0.000 1.022 126 E CA -0.251 56.136 56.400 -0.022 0.000 0.887 126 E CB 1.414 31.099 29.700 -0.025 0.000 0.990 126 E HN 0.643 nan 8.360 nan 0.000 0.426 127 V N 1.023 120.884 119.914 -0.089 0.000 3.074 127 V HA 0.385 4.496 4.120 -0.016 0.000 0.314 127 V C 0.738 176.726 176.094 -0.178 0.000 1.117 127 V CA 0.003 62.229 62.300 -0.123 0.000 1.014 127 V CB 1.563 33.302 31.823 -0.141 0.000 1.057 127 V HN 0.759 nan 8.190 nan 0.000 0.438 128 S N 0.417 116.024 115.700 -0.156 0.000 2.458 128 S HA 0.261 4.722 4.470 -0.016 0.000 0.223 128 S C 0.810 175.285 174.600 -0.207 0.000 1.019 128 S CA 0.542 58.656 58.200 -0.145 0.000 0.937 128 S CB -0.441 62.705 63.200 -0.090 0.000 0.788 128 S HN 2.018 nan 8.310 nan 0.000 0.511 129 S N -0.724 114.812 115.700 -0.273 0.000 2.615 129 S HA 0.670 5.130 4.470 -0.016 0.000 0.268 129 S C -1.329 173.047 174.600 -0.374 0.000 1.146 129 S CA -1.198 56.796 58.200 -0.342 0.000 0.818 129 S CB 0.049 63.167 63.200 -0.136 0.000 1.111 129 S HN 0.191 nan 8.310 nan 0.000 0.465 130 F N 1.276 121.225 119.950 -0.001 0.000 2.399 130 F HA 0.479 4.997 4.527 -0.015 0.000 0.328 130 F C 0.805 176.604 175.800 -0.001 0.000 1.084 130 F CA -0.563 57.436 58.000 -0.001 0.000 1.053 130 F CB 0.835 39.835 39.000 -0.001 0.000 1.209 130 F HN 0.676 nan 8.300 nan 0.000 0.502 131 D N 2.313 122.843 120.400 0.216 0.000 2.425 131 D HA 0.096 4.726 4.640 -0.016 0.000 0.247 131 D C -0.465 175.892 176.300 0.095 0.000 1.147 131 D CA 0.153 54.221 54.000 0.114 0.000 0.879 131 D CB 0.460 41.311 40.800 0.086 0.000 1.179 131 D HN 0.656 nan 8.370 nan 0.000 0.456 132 E N 0.000 120.239 120.200 0.066 0.000 2.725 132 E HA 0.000 4.340 4.350 -0.016 0.000 0.291 132 E CA 0.000 56.428 56.400 0.046 0.000 0.976 132 E CB 0.000 29.729 29.700 0.047 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440