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 1sm8_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 0.000 174.604 174.600 0.007 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 T N 3.266 117.825 114.554 0.008 0.000 2.899 3 T HA 0.559 4.904 4.350 -0.008 0.000 0.284 3 T C 0.670 175.376 174.700 0.010 0.000 1.004 3 T CA -0.374 61.732 62.100 0.011 0.000 1.043 3 T CB 1.185 70.060 68.868 0.012 0.000 1.013 3 T HN 0.481 nan 8.240 nan 0.000 0.518 4 T N -0.076 114.486 114.554 0.013 0.000 2.925 4 T HA 0.665 5.010 4.350 -0.008 0.000 0.285 4 T C -0.801 173.908 174.700 0.015 0.000 1.021 4 T CA -0.983 61.125 62.100 0.013 0.000 1.042 4 T CB 1.109 69.985 68.868 0.012 0.000 1.037 4 T HN 0.356 nan 8.240 nan 0.000 0.481 5 L N 2.673 123.904 121.223 0.014 0.000 2.377 5 L HA 0.724 5.059 4.340 -0.008 0.000 0.270 5 L C 0.052 176.932 176.870 0.017 0.000 0.991 5 L CA -0.664 54.187 54.840 0.017 0.000 0.851 5 L CB 0.835 42.903 42.059 0.015 0.000 1.218 5 L HN 1.026 nan 8.230 nan 0.000 0.420 6 A N 6.299 129.130 122.820 0.018 0.000 2.484 6 A HA 0.426 4.742 4.320 -0.008 0.000 0.268 6 A C -0.278 177.315 177.584 0.015 0.000 1.114 6 A CA 0.124 52.170 52.037 0.015 0.000 0.780 6 A CB -0.292 18.716 19.000 0.013 0.000 1.061 6 A HN 0.803 nan 8.150 nan 0.000 0.505 7 I N 3.536 124.115 120.570 0.015 0.000 2.545 7 I HA 0.547 4.712 4.170 -0.008 0.000 0.292 7 I C -1.178 174.946 176.117 0.013 0.000 1.040 7 I CA -0.820 60.490 61.300 0.017 0.000 1.068 7 I CB 2.010 40.025 38.000 0.024 0.000 1.251 7 I HN 0.317 nan 8.210 nan 0.000 0.424 8 V N 7.656 127.575 119.914 0.009 0.000 2.370 8 V HA 0.442 4.558 4.120 -0.008 0.000 0.283 8 V C 0.287 176.388 176.094 0.012 0.000 1.023 8 V CA -0.666 61.637 62.300 0.005 0.000 0.857 8 V CB 1.453 33.273 31.823 -0.006 0.000 0.985 8 V HN 0.651 nan 8.190 nan 0.000 0.443 9 R N 4.415 124.923 120.500 0.013 0.000 2.608 9 R HA 0.307 4.642 4.340 -0.008 0.000 0.277 9 R C 1.067 177.374 176.300 0.012 0.000 1.341 9 R CA -0.239 55.872 56.100 0.018 0.000 1.199 9 R CB 0.200 30.509 30.300 0.015 0.000 1.156 9 R HN 0.709 nan 8.270 nan 0.000 0.558 10 L N 0.303 121.534 121.223 0.013 0.000 2.129 10 L HA -0.187 4.148 4.340 -0.008 0.000 0.212 10 L C 1.017 177.892 176.870 0.010 0.000 1.087 10 L CA 1.350 56.195 54.840 0.009 0.000 0.757 10 L CB -0.157 41.909 42.059 0.012 0.000 0.896 10 L HN 0.459 nan 8.230 nan 0.000 0.434 11 D N -0.041 120.368 120.400 0.014 0.000 2.462 11 D HA 0.141 4.776 4.640 -0.008 0.000 0.249 11 D C -1.678 174.622 176.300 -0.001 0.000 1.117 11 D CA -2.058 51.947 54.000 0.009 0.000 0.900 11 D CB 1.402 42.212 40.800 0.017 0.000 1.039 11 D HN -0.053 nan 8.370 nan 0.000 0.516 12 P HA -0.061 nan 4.420 nan 0.000 0.226 12 P C 1.151 178.433 177.300 -0.029 0.000 1.146 12 P CA 0.437 63.528 63.100 -0.015 0.000 0.773 12 P CB 0.217 31.909 31.700 -0.013 0.000 0.772 13 G N -0.643 108.140 108.800 -0.030 0.000 2.848 13 G HA2 0.150 4.105 3.960 -0.008 0.000 0.208 13 G HA3 0.150 4.105 3.960 -0.008 0.000 0.208 13 G C 0.571 175.424 174.900 -0.078 0.000 1.152 13 G CA -0.024 45.049 45.100 -0.045 0.000 0.789 13 G HN 0.237 nan 8.290 nan 0.000 0.531 14 L N -0.108 121.064 121.223 -0.085 0.000 2.319 14 L HA 0.447 4.782 4.340 -0.008 0.000 0.267 14 L C -2.356 174.388 176.870 -0.211 0.000 1.011 14 L CA -2.370 52.367 54.840 -0.171 0.000 0.818 14 L CB 2.234 44.237 42.059 -0.092 0.000 1.316 14 L HN -0.194 nan 8.230 nan 0.000 0.432 15 P HA 0.153 nan 4.420 nan 0.000 0.274 15 P C -0.838 176.441 177.300 -0.035 0.000 1.231 15 P CA -0.548 62.385 63.100 -0.278 0.000 0.790 15 P CB 0.639 32.066 31.700 -0.455 0.000 0.951 16 L N 4.852 126.104 121.223 0.048 0.000 2.410 16 L HA 0.301 4.636 4.340 -0.008 0.000 0.273 16 L C -2.166 174.825 176.870 0.201 0.000 1.144 16 L CA -1.685 53.219 54.840 0.107 0.000 0.863 16 L CB -0.472 41.621 42.059 0.056 0.000 1.140 16 L HN 0.309 nan 8.230 nan 0.000 0.463 17 P HA 0.087 nan 4.420 nan 0.000 0.264 17 P C -1.380 175.966 177.300 0.077 0.000 1.179 17 P CA 0.184 63.363 63.100 0.132 0.000 0.763 17 P CB 0.492 32.218 31.700 0.044 0.000 0.806 18 S N 1.619 117.343 115.700 0.041 0.000 2.564 18 S HA 0.492 4.957 4.470 -0.008 0.000 0.274 18 S C -0.786 173.806 174.600 -0.013 0.000 1.124 18 S CA -1.166 57.046 58.200 0.020 0.000 0.869 18 S CB 1.679 64.900 63.200 0.035 0.000 1.105 18 S HN 0.357 nan 8.310 nan 0.000 0.472 19 R N 1.229 121.720 120.500 -0.015 0.000 2.242 19 R HA 0.502 4.838 4.340 -0.008 0.000 0.334 19 R C 1.447 177.719 176.300 -0.047 0.000 1.071 19 R CA 0.277 56.366 56.100 -0.018 0.000 0.922 19 R CB 0.180 30.477 30.300 -0.005 0.000 1.023 19 R HN 0.895 nan 8.270 nan 0.000 0.458 20 A N 4.248 127.028 122.820 -0.066 0.000 1.859 20 A HA -0.191 4.124 4.320 -0.008 0.000 0.218 20 A C 0.094 177.416 177.584 -0.437 0.000 1.209 20 A CA 1.464 53.359 52.037 -0.235 0.000 0.639 20 A CB -0.452 18.458 19.000 -0.150 0.000 0.835 20 A HN 0.842 nan 8.150 nan 0.000 0.450 21 H N -1.259 117.810 119.070 -0.002 0.000 2.797 21 H HA 0.463 5.016 4.556 -0.006 0.000 0.372 21 H C -1.053 174.273 175.328 -0.003 0.000 1.168 21 H CA -1.200 54.848 56.048 -0.001 0.000 1.163 21 H CB 0.560 30.321 29.762 -0.001 0.000 1.778 21 H HN 0.213 nan 8.280 nan 0.000 0.551 22 D N 0.609 121.082 120.400 0.123 0.000 2.449 22 D HA 0.184 4.819 4.640 -0.008 0.000 0.236 22 D C 1.398 177.736 176.300 0.064 0.000 1.149 22 D CA 1.807 55.846 54.000 0.066 0.000 0.878 22 D CB 0.900 41.728 40.800 0.047 0.000 1.198 22 D HN 0.924 nan 8.370 nan 0.000 0.446 23 G N 2.183 111.005 108.800 0.037 0.000 2.304 23 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.252 23 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.252 23 G C 0.207 175.122 174.900 0.024 0.000 1.014 23 G CA 0.169 45.284 45.100 0.024 0.000 0.619 23 G HN 0.558 nan 8.290 nan 0.000 0.525 24 D N 1.070 121.500 120.400 0.050 0.000 2.531 24 D HA 0.487 5.122 4.640 -0.008 0.000 0.239 24 D C 1.601 177.908 176.300 0.012 0.000 1.144 24 D CA 0.971 54.999 54.000 0.048 0.000 0.869 24 D CB 0.896 41.758 40.800 0.102 0.000 1.160 24 D HN 0.569 nan 8.370 nan 0.000 0.484 25 A N 3.149 125.966 122.820 -0.005 0.000 1.892 25 A HA 0.057 4.372 4.320 -0.008 0.000 0.218 25 A C 1.267 178.817 177.584 -0.057 0.000 1.188 25 A CA 1.848 53.865 52.037 -0.033 0.000 0.631 25 A CB -0.462 18.512 19.000 -0.043 0.000 0.822 25 A HN 0.567 nan 8.150 nan 0.000 0.447 26 G N -2.501 106.265 108.800 -0.057 0.000 3.042 26 G HA2 0.545 4.500 3.960 -0.008 0.000 0.278 26 G HA3 0.545 4.500 3.960 -0.008 0.000 0.278 26 G C -0.798 174.073 174.900 -0.047 0.000 1.371 26 G CA 0.155 45.212 45.100 -0.072 0.000 1.009 26 G HN 1.078 nan 8.290 nan 0.000 0.523 27 V N -1.878 118.001 119.914 -0.058 0.000 2.540 27 V HA 0.517 4.632 4.120 -0.008 0.000 0.302 27 V C -0.924 175.115 176.094 -0.093 0.000 1.035 27 V CA -1.242 61.025 62.300 -0.057 0.000 0.873 27 V CB 1.762 33.563 31.823 -0.037 0.000 0.992 27 V HN 0.569 nan 8.190 nan 0.000 0.428 28 D N 4.046 124.365 120.400 -0.135 0.000 2.424 28 D HA 0.358 4.993 4.640 -0.008 0.000 0.244 28 D C -0.279 175.818 176.300 -0.339 0.000 1.134 28 D CA 0.392 54.257 54.000 -0.225 0.000 0.881 28 D CB 1.890 42.524 40.800 -0.276 0.000 1.191 28 D HN 0.529 nan 8.370 nan 0.000 0.445 29 L N 2.715 123.771 121.223 -0.278 0.000 2.295 29 L HA 0.288 4.623 4.340 -0.008 0.000 0.285 29 L C -0.139 176.555 176.870 -0.294 0.000 1.035 29 L CA -0.830 53.877 54.840 -0.221 0.000 0.806 29 L CB 0.554 42.569 42.059 -0.074 0.000 1.214 29 L HN 0.287 nan 8.230 nan 0.000 0.426 30 Y N 0.701 121.013 120.300 0.020 0.000 2.374 30 Y HA 0.246 4.794 4.550 -0.003 0.000 0.322 30 Y C 0.781 176.697 175.900 0.025 0.000 1.275 30 Y CA -0.121 57.992 58.100 0.022 0.000 1.307 30 Y CB 1.454 39.926 38.460 0.020 0.000 1.282 30 Y HN 0.468 nan 8.280 nan 0.000 0.509 31 S N 0.294 116.115 115.700 0.202 0.000 2.480 31 S HA 0.537 5.002 4.470 -0.008 0.000 0.286 31 S C 0.561 175.232 174.600 0.117 0.000 1.180 31 S CA -0.284 57.990 58.200 0.124 0.000 1.075 31 S CB 0.796 64.054 63.200 0.097 0.000 0.996 31 S HN 0.802 nan 8.310 nan 0.000 0.487 32 A N 3.908 126.780 122.820 0.087 0.000 2.218 32 A HA 0.267 4.582 4.320 -0.008 0.000 0.209 32 A C 0.568 178.185 177.584 0.054 0.000 1.168 32 A CA 0.204 52.280 52.037 0.065 0.000 0.804 32 A CB -0.204 18.828 19.000 0.054 0.000 0.834 32 A HN 0.896 nan 8.150 nan 0.000 0.482 33 E N -0.536 119.700 120.200 0.060 0.000 2.416 33 E HA 0.472 4.817 4.350 -0.008 0.000 0.273 33 E C -1.905 174.738 176.600 0.071 0.000 0.935 33 E CA -1.126 55.308 56.400 0.056 0.000 0.784 33 E CB 0.989 30.715 29.700 0.044 0.000 1.301 33 E HN 0.038 nan 8.360 nan 0.000 0.454 34 D N 1.046 121.492 120.400 0.075 0.000 2.232 34 D HA 0.437 5.072 4.640 -0.008 0.000 0.242 34 D C -0.739 175.593 176.300 0.053 0.000 1.093 34 D CA -0.304 53.756 54.000 0.100 0.000 0.845 34 D CB 2.058 42.945 40.800 0.146 0.000 1.124 34 D HN 0.158 nan 8.370 nan 0.000 0.467 35 V N 1.638 121.565 119.914 0.022 0.000 3.012 35 V HA 0.274 4.389 4.120 -0.008 0.000 0.307 35 V C -0.428 175.652 176.094 -0.022 0.000 1.166 35 V CA -0.893 61.410 62.300 0.005 0.000 0.974 35 V CB 2.856 34.684 31.823 0.008 0.000 1.040 35 V HN 0.439 nan 8.190 nan 0.000 0.428 36 E N 3.010 123.200 120.200 -0.017 0.000 2.165 36 E HA 0.604 4.949 4.350 -0.008 0.000 0.266 36 E C -1.607 174.983 176.600 -0.018 0.000 0.889 36 E CA -0.578 55.806 56.400 -0.027 0.000 0.756 36 E CB 1.457 31.144 29.700 -0.021 0.000 1.131 36 E HN 0.593 nan 8.360 nan 0.000 0.411 37 L N 3.727 124.937 121.223 -0.022 0.000 2.265 37 L HA 0.536 4.871 4.340 -0.008 0.000 0.289 37 L C 0.285 177.146 176.870 -0.014 0.000 1.033 37 L CA -0.760 54.071 54.840 -0.015 0.000 0.814 37 L CB 1.411 43.461 42.059 -0.015 0.000 1.203 37 L HN 0.582 nan 8.230 nan 0.000 0.423 38 A N 5.515 128.329 122.820 -0.010 0.000 2.351 38 A HA 0.505 4.820 4.320 -0.008 0.000 0.257 38 A C -2.305 175.274 177.584 -0.008 0.000 1.087 38 A CA -1.344 50.688 52.037 -0.009 0.000 0.798 38 A CB -0.210 18.786 19.000 -0.006 0.000 1.033 38 A HN 0.471 nan 8.150 nan 0.000 0.488 39 P HA 0.144 nan 4.420 nan 0.000 0.256 39 P C 0.997 178.293 177.300 -0.007 0.000 1.173 39 P CA 2.334 65.430 63.100 -0.008 0.000 0.768 39 P CB 0.222 31.918 31.700 -0.007 0.000 0.758 40 G N 2.521 111.317 108.800 -0.007 0.000 2.217 40 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.246 40 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.246 40 G C 0.377 175.273 174.900 -0.006 0.000 0.990 40 G CA -0.458 44.638 45.100 -0.007 0.000 0.627 40 G HN 0.459 nan 8.290 nan 0.000 0.522 41 R N 0.808 121.304 120.500 -0.006 0.000 2.528 41 R HA 0.670 5.005 4.340 -0.008 0.000 0.271 41 R C 1.027 177.324 176.300 -0.006 0.000 1.056 41 R CA -0.063 56.033 56.100 -0.005 0.000 1.117 41 R CB 0.812 31.110 30.300 -0.004 0.000 1.085 41 R HN 0.792 nan 8.270 nan 0.000 0.530 42 R N -0.435 120.063 120.500 -0.004 0.000 2.960 42 R HA 0.894 5.229 4.340 -0.008 0.000 0.249 42 R C -1.241 175.058 176.300 -0.001 0.000 1.192 42 R CA -1.116 54.982 56.100 -0.004 0.000 1.035 42 R CB 1.585 31.882 30.300 -0.004 0.000 1.234 42 R HN 0.535 nan 8.270 nan 0.000 0.493 43 A N 0.604 123.424 122.820 0.000 0.000 2.565 43 A HA 0.396 4.711 4.320 -0.008 0.000 0.298 43 A C -1.966 175.623 177.584 0.007 0.000 1.062 43 A CA -0.762 51.278 52.037 0.004 0.000 0.723 43 A CB 1.742 20.745 19.000 0.005 0.000 1.282 43 A HN 0.532 nan 8.150 nan 0.000 0.400 44 L N 2.817 124.046 121.223 0.011 0.000 2.268 44 L HA 0.600 4.935 4.340 -0.008 0.000 0.289 44 L C -0.729 176.153 176.870 0.021 0.000 1.064 44 L CA -0.025 54.824 54.840 0.014 0.000 0.824 44 L CB 0.844 42.913 42.059 0.016 0.000 1.202 44 L HN 0.463 nan 8.230 nan 0.000 0.433 45 V N 6.095 126.022 119.914 0.023 0.000 2.398 45 V HA 0.482 4.597 4.120 -0.008 0.000 0.286 45 V C 0.451 176.569 176.094 0.039 0.000 1.026 45 V CA -0.823 61.495 62.300 0.030 0.000 0.868 45 V CB 1.384 33.225 31.823 0.029 0.000 0.982 45 V HN 0.639 nan 8.190 nan 0.000 0.443 46 R N 2.307 122.834 120.500 0.044 0.000 2.543 46 R HA 0.258 4.594 4.340 -0.008 0.000 0.277 46 R C 1.018 177.354 176.300 0.060 0.000 1.074 46 R CA 0.330 56.461 56.100 0.052 0.000 1.076 46 R CB 0.502 30.831 30.300 0.048 0.000 0.993 46 R HN 0.886 nan 8.270 nan 0.000 0.459 47 T N -1.648 112.947 114.554 0.067 0.000 3.069 47 T HA 0.162 4.507 4.350 -0.008 0.000 0.252 47 T C 1.297 176.050 174.700 0.089 0.000 1.053 47 T CA 0.152 62.300 62.100 0.080 0.000 0.964 47 T CB 0.500 69.410 68.868 0.071 0.000 1.005 47 T HN 0.837 nan 8.240 nan 0.000 0.532 48 G N 1.137 109.978 108.800 0.069 0.000 2.153 48 G HA2 -0.157 3.798 3.960 -0.008 0.000 0.252 48 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.252 48 G C 0.128 175.061 174.900 0.056 0.000 0.994 48 G CA 0.537 45.672 45.100 0.058 0.000 0.698 48 G HN 1.708 nan 8.290 nan 0.000 0.521 49 V N -4.354 115.596 119.914 0.060 0.000 3.087 49 V HA 1.013 5.128 4.120 -0.008 0.000 0.306 49 V C -0.207 175.916 176.094 0.047 0.000 1.187 49 V CA -0.439 61.893 62.300 0.052 0.000 0.999 49 V CB 1.797 33.658 31.823 0.065 0.000 1.049 49 V HN 1.945 nan 8.190 nan 0.000 0.431 50 A N 2.240 125.077 122.820 0.027 0.000 2.435 50 A HA 1.050 5.365 4.320 -0.008 0.000 0.304 50 A C -0.496 177.098 177.584 0.017 0.000 1.064 50 A CA -0.185 51.857 52.037 0.009 0.000 0.727 50 A CB 1.995 20.967 19.000 -0.046 0.000 1.284 50 A HN 2.486 nan 8.150 nan 0.000 0.415 51 V N -2.576 117.355 119.914 0.029 0.000 3.160 51 V HA 0.959 5.074 4.120 -0.008 0.000 0.310 51 V C -0.162 175.952 176.094 0.033 0.000 1.181 51 V CA -0.395 61.925 62.300 0.034 0.000 1.047 51 V CB 1.671 33.523 31.823 0.048 0.000 1.068 51 V HN 1.985 nan 8.190 nan 0.000 0.441 52 A N 1.730 124.570 122.820 0.033 0.000 2.802 52 A HA 0.719 5.034 4.320 -0.008 0.000 0.344 52 A C -0.278 177.336 177.584 0.051 0.000 1.215 52 A CA -0.489 51.571 52.037 0.039 0.000 0.821 52 A CB 0.129 19.144 19.000 0.026 0.000 1.099 52 A HN 1.213 nan 8.150 nan 0.000 0.479 53 V N 3.183 123.135 119.914 0.063 0.000 2.540 53 V HA 0.068 4.183 4.120 -0.008 0.000 0.297 53 V C -1.916 174.218 176.094 0.067 0.000 1.024 53 V CA -0.586 61.746 62.300 0.054 0.000 1.105 53 V CB 0.380 32.233 31.823 0.050 0.000 0.938 53 V HN 0.646 nan 8.190 nan 0.000 0.482 54 P HA -0.003 nan 4.420 nan 0.000 0.267 54 P C -0.312 177.057 177.300 0.114 0.000 1.200 54 P CA -0.186 62.967 63.100 0.089 0.000 0.772 54 P CB 0.292 32.030 31.700 0.063 0.000 0.855 55 F N 2.240 122.199 119.950 0.015 0.000 2.553 55 F HA 0.303 4.827 4.527 -0.006 0.000 0.356 55 F C 1.587 177.394 175.800 0.013 0.000 1.142 55 F CA 1.768 59.777 58.000 0.015 0.000 1.322 55 F CB -0.187 38.821 39.000 0.013 0.000 1.126 55 F HN 0.660 nan 8.300 nan 0.000 0.599 56 G N 4.566 112.921 108.800 -0.741 0.000 2.179 56 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.260 56 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.260 56 G C 0.013 174.784 174.900 -0.214 0.000 0.977 56 G CA 0.423 45.242 45.100 -0.470 0.000 0.641 56 G HN 0.648 nan 8.290 nan 0.000 0.533 57 M N -1.219 118.290 119.600 -0.152 0.000 2.821 57 M HA 0.838 5.313 4.480 -0.008 0.000 0.294 57 M C -0.456 175.804 176.300 -0.066 0.000 1.195 57 M CA -1.041 54.212 55.300 -0.077 0.000 0.784 57 M CB 2.424 35.006 32.600 -0.030 0.000 1.755 57 M HN 0.443 nan 8.290 nan 0.000 0.477 58 V N -0.308 119.584 119.914 -0.037 0.000 3.098 58 V HA 0.773 4.888 4.120 -0.008 0.000 0.294 58 V C -1.307 174.779 176.094 -0.013 0.000 1.351 58 V CA -0.357 61.928 62.300 -0.024 0.000 0.999 58 V CB 2.258 34.063 31.823 -0.031 0.000 1.104 58 V HN 0.920 nan 8.190 nan 0.000 0.438 59 G N 4.399 113.198 108.800 -0.003 0.000 2.389 59 G HA2 0.707 4.663 3.960 -0.008 0.000 0.317 59 G HA3 0.707 4.663 3.960 -0.008 0.000 0.317 59 G C -1.366 173.531 174.900 -0.006 0.000 1.137 59 G CA -0.649 44.448 45.100 -0.004 0.000 0.870 59 G HN 0.899 nan 8.290 nan 0.000 0.496 60 L N 1.947 123.159 121.223 -0.019 0.000 2.446 60 L HA 0.288 4.623 4.340 -0.008 0.000 0.268 60 L C -0.491 176.392 176.870 0.022 0.000 0.975 60 L CA -0.944 53.911 54.840 0.025 0.000 0.848 60 L CB 2.386 44.479 42.059 0.057 0.000 1.225 60 L HN 0.203 nan 8.230 nan 0.000 0.410 61 V N 2.756 122.722 119.914 0.088 0.000 2.389 61 V HA 0.239 4.354 4.120 -0.008 0.000 0.264 61 V C 0.123 176.352 176.094 0.223 0.000 1.049 61 V CA -0.168 62.184 62.300 0.086 0.000 0.932 61 V CB 0.070 31.918 31.823 0.042 0.000 1.011 61 V HN 0.614 nan 8.190 nan 0.000 0.475 62 H N 5.379 124.435 119.070 -0.022 0.000 2.533 62 H HA 0.404 4.953 4.556 -0.012 0.000 0.343 62 H C -2.413 172.902 175.328 -0.022 0.000 1.160 62 H CA -2.309 53.727 56.048 -0.021 0.000 1.218 62 H CB 2.356 32.107 29.762 -0.019 0.000 1.566 62 H HN 0.413 nan 8.280 nan 0.000 0.522 63 P HA 0.135 nan 4.420 nan 0.000 0.277 63 P C -0.662 176.662 177.300 0.040 0.000 1.240 63 P CA -0.462 62.660 63.100 0.036 0.000 0.798 63 P CB 0.869 32.570 31.700 0.002 0.000 0.979 64 R N 0.999 121.511 120.500 0.020 0.000 2.234 64 R HA 0.143 4.479 4.340 -0.008 0.000 0.324 64 R C 1.480 177.786 176.300 0.011 0.000 1.054 64 R CA -0.030 56.079 56.100 0.015 0.000 0.912 64 R CB 0.380 30.682 30.300 0.003 0.000 1.030 64 R HN 0.561 nan 8.270 nan 0.000 0.455 65 S N 2.309 118.017 115.700 0.013 0.000 2.399 65 S HA -0.140 4.325 4.470 -0.008 0.000 0.231 65 S C 1.914 176.516 174.600 0.004 0.000 1.022 65 S CA 1.115 59.319 58.200 0.007 0.000 0.983 65 S CB -0.244 62.961 63.200 0.008 0.000 0.803 65 S HN 0.763 nan 8.310 nan 0.000 0.480 66 G N 2.602 111.406 108.800 0.007 0.000 2.484 66 G HA2 -0.061 3.894 3.960 -0.008 0.000 0.215 66 G HA3 -0.061 3.894 3.960 -0.008 0.000 0.215 66 G C 1.425 176.327 174.900 0.004 0.000 1.219 66 G CA 1.000 46.104 45.100 0.006 0.000 0.791 66 G HN 0.434 nan 8.290 nan 0.000 0.550 67 L N 1.243 122.468 121.223 0.004 0.000 2.079 67 L HA -0.097 4.238 4.340 -0.008 0.000 0.210 67 L C 3.369 180.237 176.870 -0.002 0.000 1.081 67 L CA 1.815 56.656 54.840 0.001 0.000 0.752 67 L CB -1.542 40.517 42.059 0.000 0.000 0.896 67 L HN 0.356 nan 8.230 nan 0.000 0.433 68 A N -0.376 122.443 122.820 -0.002 0.000 1.883 68 A HA -0.211 4.104 4.320 -0.008 0.000 0.217 68 A C 2.442 180.022 177.584 -0.006 0.000 1.186 68 A CA 2.464 54.497 52.037 -0.006 0.000 0.624 68 A CB -0.781 18.215 19.000 -0.007 0.000 0.822 68 A HN 0.413 nan 8.150 nan 0.000 0.444 69 T N -0.619 113.932 114.554 -0.004 0.000 2.698 69 T HA -0.073 4.272 4.350 -0.008 0.000 0.260 69 T C 2.064 176.762 174.700 -0.004 0.000 1.044 69 T CA 1.395 63.492 62.100 -0.004 0.000 1.149 69 T CB -0.238 68.628 68.868 -0.003 0.000 0.864 69 T HN 0.503 nan 8.240 nan 0.000 0.419 70 R N 0.832 121.330 120.500 -0.002 0.000 2.139 70 R HA -0.061 4.274 4.340 -0.008 0.000 0.243 70 R C 2.071 178.369 176.300 -0.003 0.000 1.145 70 R CA 1.530 57.629 56.100 -0.001 0.000 0.976 70 R CB -0.235 30.066 30.300 0.001 0.000 0.866 70 R HN 0.472 nan 8.270 nan 0.000 0.449 71 V N -5.641 114.270 119.914 -0.005 0.000 3.392 71 V HA 0.476 4.591 4.120 -0.008 0.000 0.294 71 V C 0.737 176.825 176.094 -0.009 0.000 1.561 71 V CA 0.202 62.497 62.300 -0.008 0.000 1.056 71 V CB 0.635 32.452 31.823 -0.011 0.000 0.882 71 V HN 0.290 nan 8.190 nan 0.000 0.440 72 G N 1.488 110.283 108.800 -0.009 0.000 2.176 72 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.252 72 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.252 72 G C -0.256 174.638 174.900 -0.011 0.000 1.024 72 G CA 0.531 45.625 45.100 -0.010 0.000 0.755 72 G HN 1.041 nan 8.290 nan 0.000 0.507 73 L N 1.237 122.454 121.223 -0.010 0.000 2.313 73 L HA 0.789 5.124 4.340 -0.008 0.000 0.282 73 L C 0.352 177.216 176.870 -0.010 0.000 1.092 73 L CA 0.631 55.465 54.840 -0.010 0.000 0.831 73 L CB 1.371 43.425 42.059 -0.010 0.000 1.159 73 L HN 0.340 nan 8.230 nan 0.000 0.442 74 S N 4.696 120.389 115.700 -0.011 0.000 2.851 74 S HA 0.736 5.201 4.470 -0.008 0.000 0.313 74 S C -0.871 173.722 174.600 -0.011 0.000 1.163 74 S CA -0.769 57.423 58.200 -0.013 0.000 0.850 74 S CB 0.951 64.141 63.200 -0.017 0.000 1.245 74 S HN 0.503 nan 8.310 nan 0.000 0.558 75 I N 2.338 122.899 120.570 -0.014 0.000 2.447 75 I HA 0.325 4.490 4.170 -0.008 0.000 0.287 75 I C 0.959 177.065 176.117 -0.018 0.000 1.023 75 I CA -0.696 60.596 61.300 -0.012 0.000 1.083 75 I CB 2.023 40.018 38.000 -0.008 0.000 1.245 75 I HN 0.454 nan 8.210 nan 0.000 0.434 76 V N 4.417 124.322 119.914 -0.015 0.000 2.287 76 V HA -0.260 3.855 4.120 -0.008 0.000 0.248 76 V C 1.864 177.945 176.094 -0.021 0.000 1.053 76 V CA 2.187 64.476 62.300 -0.017 0.000 1.027 76 V CB -0.673 31.141 31.823 -0.014 0.000 0.646 76 V HN 0.984 nan 8.190 nan 0.000 0.447 77 N N -0.264 118.423 118.700 -0.022 0.000 2.276 77 N HA 0.014 4.750 4.740 -0.008 0.000 0.212 77 N C 0.577 176.070 175.510 -0.028 0.000 1.127 77 N CA 0.270 53.305 53.050 -0.025 0.000 0.834 77 N CB 0.115 38.586 38.487 -0.027 0.000 1.014 77 N HN 0.351 nan 8.380 nan 0.000 0.491 78 S N 2.554 118.235 115.700 -0.032 0.000 2.546 78 S HA 0.134 4.599 4.470 -0.008 0.000 0.290 78 S C -1.957 172.603 174.600 -0.067 0.000 1.290 78 S CA -0.878 57.294 58.200 -0.046 0.000 1.069 78 S CB 0.057 63.221 63.200 -0.061 0.000 0.846 78 S HN 0.317 nan 8.310 nan 0.000 0.495 79 P HA 0.275 nan 4.420 nan 0.000 0.279 79 P C 0.025 177.331 177.300 0.009 0.000 1.239 79 P CA -0.437 62.643 63.100 -0.033 0.000 0.789 79 P CB 0.494 32.178 31.700 -0.028 0.000 0.933 80 G N 1.621 110.441 108.800 0.033 0.000 2.378 80 G HA2 0.281 4.236 3.960 -0.008 0.000 0.255 80 G HA3 0.281 4.236 3.960 -0.008 0.000 0.255 80 G C -0.223 174.677 174.900 -0.001 0.000 1.270 80 G CA -0.150 44.951 45.100 0.003 0.000 0.876 80 G HN 0.438 nan 8.290 nan 0.000 0.521 81 T N 4.115 118.648 114.554 -0.034 0.000 2.781 81 T HA 0.269 4.614 4.350 -0.008 0.000 0.305 81 T C 0.395 175.051 174.700 -0.073 0.000 1.001 81 T CA -0.293 61.784 62.100 -0.039 0.000 0.950 81 T CB 0.543 69.387 68.868 -0.040 0.000 0.955 81 T HN 0.264 nan 8.240 nan 0.000 0.471 82 I N 4.048 124.591 120.570 -0.045 0.000 2.282 82 I HA 0.208 4.373 4.170 -0.008 0.000 0.290 82 I C 0.533 176.654 176.117 0.007 0.000 1.090 82 I CA -0.748 60.530 61.300 -0.037 0.000 1.231 82 I CB 0.114 38.128 38.000 0.022 0.000 1.434 82 I HN 0.488 nan 8.210 nan 0.000 0.487 83 D N 4.471 124.874 120.400 0.006 0.000 2.400 83 D HA 0.085 4.720 4.640 -0.008 0.000 0.238 83 D C 1.223 177.583 176.300 0.100 0.000 1.157 83 D CA 0.066 54.093 54.000 0.045 0.000 0.889 83 D CB 1.596 42.425 40.800 0.049 0.000 1.199 83 D HN 0.578 nan 8.370 nan 0.000 0.436 84 A N 2.209 125.075 122.820 0.077 0.000 1.978 84 A HA -0.120 4.195 4.320 -0.008 0.000 0.220 84 A C 1.995 179.658 177.584 0.132 0.000 1.170 84 A CA 1.998 54.095 52.037 0.101 0.000 0.636 84 A CB -0.620 18.443 19.000 0.105 0.000 0.810 84 A HN 0.651 nan 8.150 nan 0.000 0.448 85 G N -2.650 106.237 108.800 0.144 0.000 2.623 85 G HA2 0.082 4.037 3.960 -0.008 0.000 0.214 85 G HA3 0.082 4.037 3.960 -0.008 0.000 0.214 85 G C 0.489 175.472 174.900 0.137 0.000 1.138 85 G CA 0.161 45.339 45.100 0.130 0.000 0.794 85 G HN 0.450 nan 8.290 nan 0.000 0.535 86 Y N 1.981 122.302 120.300 0.034 0.000 2.729 86 Y HA 0.173 4.719 4.550 -0.007 0.000 0.331 86 Y C 1.228 177.142 175.900 0.024 0.000 1.208 86 Y CA -0.209 57.906 58.100 0.025 0.000 1.521 86 Y CB 0.669 39.142 38.460 0.021 0.000 1.233 86 Y HN -0.081 nan 8.280 nan 0.000 0.539 87 R N 3.880 124.085 120.500 -0.492 0.000 2.476 87 R HA 0.220 4.555 4.340 -0.008 0.000 0.276 87 R C 0.883 176.836 176.300 -0.579 0.000 0.941 87 R CA 0.437 56.302 56.100 -0.392 0.000 1.088 87 R CB 0.185 30.373 30.300 -0.187 0.000 1.216 87 R HN 0.858 nan 8.270 nan 0.000 0.533 88 G N 0.854 108.947 108.800 -1.178 0.000 2.583 88 G HA2 -0.019 3.936 3.960 -0.008 0.000 0.275 88 G HA3 -0.019 3.936 3.960 -0.008 0.000 0.275 88 G C -0.457 174.188 174.900 -0.426 0.000 1.342 88 G CA -0.385 44.260 45.100 -0.759 0.000 1.030 88 G HN 0.151 nan 8.290 nan 0.000 0.520 89 E N -1.114 119.050 120.200 -0.060 0.000 2.331 89 E HA 0.226 4.571 4.350 -0.008 0.000 0.272 89 E C -0.059 176.682 176.600 0.235 0.000 1.036 89 E CA -0.469 55.972 56.400 0.069 0.000 0.864 89 E CB 0.578 30.314 29.700 0.060 0.000 1.035 89 E HN 0.232 nan 8.360 nan 0.000 0.408 90 I N 4.800 125.486 120.570 0.192 0.000 2.396 90 I HA 0.104 4.269 4.170 -0.008 0.000 0.289 90 I C 0.090 176.274 176.117 0.112 0.000 1.056 90 I CA 0.122 61.534 61.300 0.188 0.000 1.365 90 I CB 0.523 38.604 38.000 0.135 0.000 1.407 90 I HN 0.379 nan 8.210 nan 0.000 0.509 91 K N 5.549 126.002 120.400 0.089 0.000 2.259 91 K HA 0.665 4.980 4.320 -0.008 0.000 0.249 91 K C -1.207 175.410 176.600 0.028 0.000 0.942 91 K CA -0.827 55.493 56.287 0.055 0.000 0.816 91 K CB 2.861 35.394 32.500 0.054 0.000 1.155 91 K HN 0.237 nan 8.250 nan 0.000 0.428 92 V N 1.817 121.746 119.914 0.025 0.000 2.357 92 V HA 0.325 4.440 4.120 -0.008 0.000 0.284 92 V C -0.222 175.877 176.094 0.009 0.000 1.018 92 V CA -0.976 61.332 62.300 0.014 0.000 0.841 92 V CB 1.303 33.135 31.823 0.015 0.000 0.991 92 V HN 0.905 nan 8.190 nan 0.000 0.437 93 A N 7.107 129.928 122.820 0.002 0.000 2.671 93 A HA 0.597 4.912 4.320 -0.008 0.000 0.306 93 A C -0.072 177.510 177.584 -0.002 0.000 1.473 93 A CA -0.151 51.886 52.037 -0.001 0.000 1.155 93 A CB -0.471 18.525 19.000 -0.007 0.000 1.123 93 A HN 0.814 nan 8.150 nan 0.000 0.545 94 L N 2.095 123.318 121.223 0.000 0.000 2.439 94 L HA 0.616 4.951 4.340 -0.008 0.000 0.261 94 L C 0.146 177.013 176.870 -0.005 0.000 1.153 94 L CA -0.290 54.549 54.840 -0.002 0.000 0.808 94 L CB 1.180 43.239 42.059 -0.001 0.000 1.126 94 L HN 0.675 nan 8.230 nan 0.000 0.460 95 I N 1.430 121.996 120.570 -0.007 0.000 2.752 95 I HA 0.272 4.437 4.170 -0.008 0.000 0.295 95 I C -1.187 174.924 176.117 -0.010 0.000 1.219 95 I CA -0.561 60.734 61.300 -0.009 0.000 1.030 95 I CB 2.197 40.192 38.000 -0.009 0.000 1.259 95 I HN 0.543 nan 8.210 nan 0.000 0.423 96 N N 7.435 126.129 118.700 -0.010 0.000 2.420 96 N HA 0.309 5.044 4.740 -0.008 0.000 0.249 96 N C -0.167 175.337 175.510 -0.010 0.000 1.033 96 N CA -0.133 52.910 53.050 -0.011 0.000 0.944 96 N CB 0.913 39.392 38.487 -0.012 0.000 1.113 96 N HN 0.693 nan 8.380 nan 0.000 0.502 97 L N 1.530 122.747 121.223 -0.011 0.000 2.629 97 L HA 0.194 4.529 4.340 -0.008 0.000 0.230 97 L C 0.420 177.284 176.870 -0.010 0.000 1.151 97 L CA -0.173 54.661 54.840 -0.010 0.000 0.924 97 L CB -0.363 41.689 42.059 -0.012 0.000 1.137 97 L HN 0.484 nan 8.230 nan 0.000 0.457 98 D N 0.003 120.398 120.400 -0.009 0.000 2.313 98 D HA 0.127 4.763 4.640 -0.008 0.000 0.247 98 D C -1.593 174.702 176.300 -0.008 0.000 1.094 98 D CA -1.472 52.523 54.000 -0.008 0.000 0.925 98 D CB 1.655 42.450 40.800 -0.009 0.000 1.188 98 D HN -0.177 nan 8.370 nan 0.000 0.430 99 P HA 0.157 nan 4.420 nan 0.000 0.219 99 P C -0.146 177.151 177.300 -0.005 0.000 1.154 99 P CA 0.876 63.972 63.100 -0.006 0.000 0.826 99 P CB 0.448 32.145 31.700 -0.005 0.000 0.795 100 A N -1.872 120.945 122.820 -0.005 0.000 2.141 100 A HA 0.611 4.926 4.320 -0.008 0.000 0.196 100 A C 0.991 178.571 177.584 -0.006 0.000 1.502 100 A CA 0.306 52.340 52.037 -0.005 0.000 1.075 100 A CB -0.342 18.656 19.000 -0.004 0.000 1.217 100 A HN 0.149 nan 8.150 nan 0.000 0.477 101 A N 1.213 124.029 122.820 -0.007 0.000 2.310 101 A HA 0.688 5.003 4.320 -0.008 0.000 0.299 101 A C -2.892 174.685 177.584 -0.011 0.000 1.147 101 A CA -1.394 50.639 52.037 -0.008 0.000 0.818 101 A CB 0.068 19.064 19.000 -0.008 0.000 1.096 101 A HN 0.165 nan 8.150 nan 0.000 0.495 102 P HA 0.493 nan 4.420 nan 0.000 0.279 102 P C -0.882 176.404 177.300 -0.024 0.000 1.252 102 P CA -0.267 62.822 63.100 -0.017 0.000 0.811 102 P CB 0.836 32.526 31.700 -0.016 0.000 1.035 103 I N 1.211 121.763 120.570 -0.030 0.000 2.362 103 I HA 0.231 4.396 4.170 -0.008 0.000 0.289 103 I C -0.538 175.540 176.117 -0.064 0.000 0.994 103 I CA -0.976 60.300 61.300 -0.041 0.000 1.158 103 I CB 1.663 39.644 38.000 -0.032 0.000 1.315 103 I HN -0.075 nan 8.210 nan 0.000 0.451 104 V N 7.688 127.543 119.914 -0.100 0.000 2.385 104 V HA 0.233 4.348 4.120 -0.008 0.000 0.269 104 V C 0.124 176.075 176.094 -0.238 0.000 1.043 104 V CA -0.497 61.694 62.300 -0.181 0.000 0.906 104 V CB 1.429 33.106 31.823 -0.244 0.000 0.995 104 V HN 0.372 nan 8.190 nan 0.000 0.467 105 V N 5.517 125.319 119.914 -0.186 0.000 2.370 105 V HA 0.395 4.510 4.120 -0.008 0.000 0.283 105 V C -0.203 175.839 176.094 -0.087 0.000 1.023 105 V CA -0.599 61.630 62.300 -0.119 0.000 0.857 105 V CB 1.066 32.870 31.823 -0.033 0.000 0.985 105 V HN 0.870 nan 8.190 nan 0.000 0.443 106 H N 3.403 122.491 119.070 0.030 0.000 2.463 106 H HA 0.436 4.988 4.556 -0.008 0.000 0.332 106 H C 0.459 175.811 175.328 0.041 0.000 1.127 106 H CA -0.847 55.219 56.048 0.031 0.000 1.238 106 H CB 1.238 31.017 29.762 0.028 0.000 1.478 106 H HN 0.558 nan 8.280 nan 0.000 0.499 107 R N 1.884 122.492 120.500 0.180 0.000 2.502 107 R HA 0.030 4.365 4.340 -0.008 0.000 0.292 107 R C 0.539 176.897 176.300 0.096 0.000 0.998 107 R CA 1.309 57.472 56.100 0.105 0.000 1.056 107 R CB -0.219 30.116 30.300 0.059 0.000 0.939 107 R HN 1.090 nan 8.270 nan 0.000 0.411 108 G N 3.086 111.952 108.800 0.110 0.000 2.195 108 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.224 108 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.224 108 G C -0.416 174.625 174.900 0.235 0.000 0.990 108 G CA 0.095 45.255 45.100 0.100 0.000 0.639 108 G HN 0.665 nan 8.290 nan 0.000 0.514 109 D N 0.454 120.985 120.400 0.217 0.000 2.329 109 D HA 0.479 5.114 4.640 -0.008 0.000 0.246 109 D C 0.804 177.208 176.300 0.174 0.000 1.111 109 D CA -0.235 53.880 54.000 0.192 0.000 0.941 109 D CB 0.564 41.441 40.800 0.127 0.000 1.169 109 D HN 0.312 nan 8.370 nan 0.000 0.441 110 R N 1.226 121.769 120.500 0.072 0.000 2.210 110 R HA 0.268 4.603 4.340 -0.008 0.000 0.338 110 R C 0.923 177.199 176.300 -0.041 0.000 1.062 110 R CA -0.114 55.932 56.100 -0.090 0.000 0.902 110 R CB 0.389 30.616 30.300 -0.122 0.000 1.050 110 R HN 0.477 nan 8.270 nan 0.000 0.461 111 I N -1.417 119.128 120.570 -0.041 0.000 4.018 111 I HA 0.495 4.660 4.170 -0.008 0.000 0.337 111 I C 0.257 176.362 176.117 -0.020 0.000 1.327 111 I CA -0.264 61.027 61.300 -0.014 0.000 1.100 111 I CB 0.631 38.636 38.000 0.008 0.000 1.025 111 I HN 0.462 nan 8.210 nan 0.000 0.396 112 A N 1.622 124.415 122.820 -0.044 0.000 2.515 112 A HA 0.636 4.951 4.320 -0.008 0.000 0.292 112 A C -1.711 175.843 177.584 -0.051 0.000 1.065 112 A CA -0.722 51.300 52.037 -0.025 0.000 0.641 112 A CB 0.943 19.939 19.000 -0.007 0.000 1.306 112 A HN 0.382 nan 8.150 nan 0.000 0.441 113 Q N 0.044 119.828 119.800 -0.027 0.000 2.372 113 Q HA 0.770 5.105 4.340 -0.008 0.000 0.273 113 Q C -1.686 174.271 176.000 -0.072 0.000 1.078 113 Q CA -0.850 54.918 55.803 -0.058 0.000 0.806 113 Q CB 2.194 30.902 28.738 -0.050 0.000 1.332 113 Q HN 0.949 nan 8.270 nan 0.000 0.435 114 L N 2.794 123.966 121.223 -0.085 0.000 2.287 114 L HA 0.519 4.854 4.340 -0.008 0.000 0.287 114 L C -1.794 175.003 176.870 -0.122 0.000 1.022 114 L CA -0.465 54.323 54.840 -0.087 0.000 0.814 114 L CB 1.300 43.332 42.059 -0.045 0.000 1.217 114 L HN 0.723 nan 8.230 nan 0.000 0.420 115 L N 4.990 126.107 121.223 -0.178 0.000 2.322 115 L HA 0.744 5.079 4.340 -0.008 0.000 0.269 115 L C -0.753 176.057 176.870 -0.101 0.000 1.012 115 L CA -0.556 54.180 54.840 -0.173 0.000 0.815 115 L CB 2.256 44.136 42.059 -0.298 0.000 1.295 115 L HN 0.335 nan 8.230 nan 0.000 0.438 116 V N 1.365 121.237 119.914 -0.071 0.000 2.577 116 V HA 0.585 4.700 4.120 -0.008 0.000 0.303 116 V C -0.644 175.429 176.094 -0.036 0.000 1.042 116 V CA -0.631 61.644 62.300 -0.041 0.000 0.872 116 V CB 1.712 33.521 31.823 -0.024 0.000 0.998 116 V HN 0.759 nan 8.190 nan 0.000 0.423 117 Q N 2.830 122.612 119.800 -0.030 0.000 2.495 117 Q HA 0.617 4.952 4.340 -0.008 0.000 0.287 117 Q C -0.840 175.143 176.000 -0.029 0.000 1.078 117 Q CA -1.066 54.722 55.803 -0.025 0.000 0.793 117 Q CB 3.282 32.008 28.738 -0.020 0.000 1.459 117 Q HN 0.614 nan 8.270 nan 0.000 0.422 118 R N -0.000 120.482 120.500 -0.029 0.000 2.649 118 R HA 0.590 4.925 4.340 -0.008 0.000 0.270 118 R C -0.678 175.592 176.300 -0.050 0.000 1.105 118 R CA -0.443 55.632 56.100 -0.042 0.000 1.193 118 R CB 0.865 31.145 30.300 -0.034 0.000 1.120 118 R HN 0.346 nan 8.270 nan 0.000 0.561 119 V N 0.539 120.409 119.914 -0.073 0.000 2.932 119 V HA 0.169 4.285 4.120 -0.008 0.000 0.307 119 V C -1.359 174.683 176.094 -0.087 0.000 1.147 119 V CA -0.798 61.459 62.300 -0.072 0.000 0.951 119 V CB 2.308 34.083 31.823 -0.080 0.000 1.031 119 V HN 0.635 nan 8.190 nan 0.000 0.426 120 E N 5.762 125.924 120.200 -0.063 0.000 2.129 120 E HA 0.272 4.617 4.350 -0.008 0.000 0.283 120 E C -0.292 176.269 176.600 -0.065 0.000 1.080 120 E CA -0.052 56.314 56.400 -0.057 0.000 0.867 120 E CB 1.248 30.927 29.700 -0.035 0.000 1.056 120 E HN 0.608 nan 8.360 nan 0.000 0.404 121 L N 4.468 125.637 121.223 -0.089 0.000 2.437 121 L HA 0.051 4.387 4.340 -0.008 0.000 0.243 121 L C 0.567 177.419 176.870 -0.030 0.000 1.346 121 L CA -0.552 54.238 54.840 -0.084 0.000 1.233 121 L CB -0.425 41.546 42.059 -0.146 0.000 1.436 121 L HN 0.240 nan 8.230 nan 0.000 0.416 122 V N -0.798 119.104 119.914 -0.020 0.000 2.763 122 V HA 0.084 4.199 4.120 -0.008 0.000 0.306 122 V C 0.384 176.484 176.094 0.010 0.000 1.059 122 V CA -0.491 61.807 62.300 -0.002 0.000 1.138 122 V CB 1.139 32.962 31.823 -0.001 0.000 0.940 122 V HN 0.696 nan 8.190 nan 0.000 0.489 123 E N 3.966 124.176 120.200 0.018 0.000 2.081 123 E HA 0.363 4.708 4.350 -0.008 0.000 0.281 123 E C -1.078 175.536 176.600 0.024 0.000 0.986 123 E CA -0.948 55.467 56.400 0.023 0.000 0.796 123 E CB 1.240 30.956 29.700 0.027 0.000 1.085 123 E HN 0.732 nan 8.360 nan 0.000 0.398 124 L N 4.518 125.755 121.223 0.024 0.000 2.410 124 L HA 0.112 4.448 4.340 -0.008 0.000 0.273 124 L C -0.376 176.511 176.870 0.028 0.000 1.152 124 L CA 0.135 54.992 54.840 0.028 0.000 0.855 124 L CB 1.312 43.386 42.059 0.027 0.000 1.129 124 L HN 0.406 nan 8.230 nan 0.000 0.463 125 V N 3.770 123.705 119.914 0.034 0.000 2.349 125 V HA 0.235 4.350 4.120 -0.008 0.000 0.284 125 V C 0.213 176.325 176.094 0.030 0.000 1.014 125 V CA -0.906 61.412 62.300 0.030 0.000 0.826 125 V CB 1.292 33.135 31.823 0.032 0.000 1.009 125 V HN 0.762 nan 8.190 nan 0.000 0.431 126 E N 4.129 124.338 120.200 0.014 0.000 2.376 126 E HA 0.385 4.730 4.350 -0.008 0.000 0.266 126 E C -0.479 176.109 176.600 -0.020 0.000 1.009 126 E CA -0.220 56.178 56.400 -0.004 0.000 0.902 126 E CB 1.263 30.956 29.700 -0.012 0.000 0.972 126 E HN 0.622 nan 8.360 nan 0.000 0.439 127 V N 1.304 121.185 119.914 -0.055 0.000 3.001 127 V HA 0.341 4.456 4.120 -0.008 0.000 0.314 127 V C 0.917 176.929 176.094 -0.137 0.000 1.099 127 V CA 0.008 62.260 62.300 -0.080 0.000 0.989 127 V CB 1.459 33.240 31.823 -0.070 0.000 1.040 127 V HN 0.795 nan 8.190 nan 0.000 0.434 128 S N 1.031 116.663 115.700 -0.114 0.000 2.406 128 S HA 0.116 4.581 4.470 -0.008 0.000 0.228 128 S C 0.863 175.349 174.600 -0.189 0.000 1.020 128 S CA 0.759 58.887 58.200 -0.120 0.000 0.965 128 S CB -0.563 62.592 63.200 -0.075 0.000 0.798 128 S HN 2.035 nan 8.310 nan 0.000 0.488 129 S N -1.034 114.525 115.700 -0.235 0.000 2.655 129 S HA 0.663 5.128 4.470 -0.008 0.000 0.266 129 S C -1.194 173.218 174.600 -0.314 0.000 1.149 129 S CA -1.247 56.754 58.200 -0.331 0.000 0.818 129 S CB 0.057 63.167 63.200 -0.151 0.000 1.130 129 S HN 0.219 nan 8.310 nan 0.000 0.476 130 F N 1.063 121.013 119.950 -0.001 0.000 2.403 130 F HA 0.533 5.056 4.527 -0.007 0.000 0.326 130 F C 0.678 176.477 175.800 -0.001 0.000 1.081 130 F CA -0.672 57.327 58.000 -0.001 0.000 1.041 130 F CB 0.884 39.883 39.000 -0.001 0.000 1.234 130 F HN 0.656 nan 8.300 nan 0.000 0.503 131 D N 1.598 122.129 120.400 0.219 0.000 2.304 131 D HA 0.208 4.844 4.640 -0.008 0.000 0.250 131 D C -0.665 175.689 176.300 0.089 0.000 1.107 131 D CA -0.011 54.056 54.000 0.111 0.000 0.885 131 D CB 0.606 41.454 40.800 0.079 0.000 1.192 131 D HN 0.673 nan 8.370 nan 0.000 0.436 132 E N 0.000 120.237 120.200 0.062 0.000 2.725 132 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 132 E CA 0.000 56.427 56.400 0.045 0.000 0.976 132 E CB 0.000 29.731 29.700 0.051 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440