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 1kxv_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG TVPAGGSLRL ScAASGNTLc TYDMSWYRRA PGKGRDFVSG DATA SEQUENCE IDNDGTTTYV DSVAGRFTIS QGNAKNTAYL QMDSLKPDDT AMYYcKPSLR DATA SEQUENCE YGLPGcPIIP WGQGTQVTVS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.013 176.000 0.021 0.000 1.003 1 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 V N 2.562 122.487 119.914 0.018 0.000 2.487 2 V HA 0.507 4.623 4.120 -0.007 0.000 0.298 2 V C -0.578 175.490 176.094 -0.043 0.000 1.028 2 V CA -0.521 61.779 62.300 0.000 0.000 0.860 2 V CB 2.002 33.848 31.823 0.039 0.000 0.991 2 V HN 0.667 nan 8.190 nan 0.000 0.427 3 Q N 2.664 122.426 119.800 -0.064 0.000 2.423 3 Q HA 0.645 4.981 4.340 -0.007 0.000 0.278 3 Q C -1.209 174.728 176.000 -0.104 0.000 1.097 3 Q CA -0.990 54.770 55.803 -0.071 0.000 0.809 3 Q CB 3.050 31.766 28.738 -0.036 0.000 1.391 3 Q HN 0.621 nan 8.270 nan 0.000 0.428 4 L N 1.477 122.641 121.223 -0.100 0.000 2.349 4 L HA 0.452 4.787 4.340 -0.007 0.000 0.275 4 L C -1.335 175.504 176.870 -0.052 0.000 1.115 4 L CA -0.069 54.709 54.840 -0.104 0.000 0.820 4 L CB 1.125 43.131 42.059 -0.088 0.000 1.135 4 L HN 0.442 nan 8.230 nan 0.000 0.445 5 V N 5.077 124.963 119.914 -0.046 0.000 2.483 5 V HA 0.514 4.629 4.120 -0.007 0.000 0.297 5 V C -0.551 175.548 176.094 0.008 0.000 1.027 5 V CA -0.656 61.638 62.300 -0.010 0.000 0.855 5 V CB 1.547 33.368 31.823 -0.003 0.000 0.995 5 V HN 0.820 nan 8.190 nan 0.000 0.424 6 E N 2.831 123.050 120.200 0.031 0.000 2.248 6 E HA 0.802 5.147 4.350 -0.007 0.000 0.267 6 E C -0.854 175.790 176.600 0.074 0.000 0.877 6 E CA -0.504 55.937 56.400 0.069 0.000 0.759 6 E CB 2.529 32.272 29.700 0.070 0.000 1.182 6 E HN 0.820 nan 8.360 nan 0.000 0.418 7 S N 0.148 115.912 115.700 0.106 0.000 2.615 7 S HA 0.826 5.291 4.470 -0.007 0.000 0.269 7 S C 0.395 175.029 174.600 0.057 0.000 1.161 7 S CA -0.082 58.156 58.200 0.063 0.000 0.817 7 S CB 1.805 65.030 63.200 0.042 0.000 1.131 7 S HN 0.788 nan 8.310 nan 0.000 0.467 8 G N 0.057 108.862 108.800 0.008 0.000 2.905 8 G HA2 0.226 4.182 3.960 -0.007 0.000 0.196 8 G HA3 0.226 4.182 3.960 -0.007 0.000 0.196 8 G C 0.953 175.809 174.900 -0.073 0.000 1.044 8 G CA 0.175 45.255 45.100 -0.032 0.000 0.778 8 G HN 2.076 nan 8.290 nan 0.000 0.474 9 G N 0.789 109.544 108.800 -0.075 0.000 2.869 9 G HA2 0.457 4.413 3.960 -0.007 0.000 0.261 9 G HA3 0.457 4.413 3.960 -0.007 0.000 0.261 9 G C 0.808 175.670 174.900 -0.064 0.000 0.468 9 G CA 1.620 46.676 45.100 -0.073 0.000 1.141 9 G HN 2.026 nan 8.290 nan 0.000 0.235 10 G N 0.220 108.981 108.800 -0.065 0.000 2.325 10 G HA2 0.643 4.599 3.960 -0.007 0.000 0.295 10 G HA3 0.643 4.599 3.960 -0.007 0.000 0.295 10 G C -0.793 174.082 174.900 -0.043 0.000 1.274 10 G CA 0.103 45.174 45.100 -0.048 0.000 0.857 10 G HN 0.988 nan 8.290 nan 0.000 0.499 11 T N -0.395 114.138 114.554 -0.034 0.000 2.855 11 T HA 0.743 5.089 4.350 -0.007 0.000 0.281 11 T C -0.905 173.775 174.700 -0.033 0.000 1.007 11 T CA -0.448 61.636 62.100 -0.026 0.000 1.009 11 T CB 1.852 70.712 68.868 -0.014 0.000 0.983 11 T HN 0.834 nan 8.240 nan 0.000 0.455 12 V N 4.042 123.938 119.914 -0.030 0.000 2.969 12 V HA 0.454 4.570 4.120 -0.007 0.000 0.304 12 V C -2.448 173.634 176.094 -0.020 0.000 1.192 12 V CA -2.083 60.196 62.300 -0.034 0.000 0.962 12 V CB 2.771 34.562 31.823 -0.053 0.000 1.045 12 V HN 0.681 nan 8.190 nan 0.000 0.428 13 P HA 0.267 nan 4.420 nan 0.000 0.272 13 P C -0.532 176.764 177.300 -0.006 0.000 1.223 13 P CA -0.076 63.018 63.100 -0.010 0.000 0.784 13 P CB 0.529 32.222 31.700 -0.012 0.000 0.923 14 A N 1.713 124.534 122.820 0.001 0.000 2.540 14 A HA 0.390 4.706 4.320 -0.007 0.000 0.239 14 A C 1.520 179.106 177.584 0.003 0.000 1.061 14 A CA 0.894 52.935 52.037 0.007 0.000 0.758 14 A CB -1.526 17.480 19.000 0.009 0.000 0.991 14 A HN 0.902 nan 8.150 nan 0.000 0.502 15 G N 1.423 110.228 108.800 0.007 0.000 2.195 15 G HA2 -0.017 3.939 3.960 -0.007 0.000 0.246 15 G HA3 -0.017 3.939 3.960 -0.007 0.000 0.246 15 G C 0.981 175.877 174.900 -0.006 0.000 0.984 15 G CA 0.555 45.657 45.100 0.003 0.000 0.633 15 G HN 1.917 nan 8.290 nan 0.000 0.525 16 G N -0.454 108.338 108.800 -0.013 0.000 2.588 16 G HA2 0.606 4.562 3.960 -0.007 0.000 0.278 16 G HA3 0.606 4.562 3.960 -0.007 0.000 0.278 16 G C 0.003 174.877 174.900 -0.045 0.000 1.307 16 G CA 0.735 45.818 45.100 -0.029 0.000 1.016 16 G HN 1.002 nan 8.290 nan 0.000 0.503 17 S N -1.378 114.282 115.700 -0.067 0.000 2.570 17 S HA 0.733 5.199 4.470 -0.007 0.000 0.286 17 S C -0.957 173.564 174.600 -0.131 0.000 1.099 17 S CA -0.490 57.650 58.200 -0.100 0.000 0.913 17 S CB 1.753 64.901 63.200 -0.087 0.000 1.085 17 S HN 0.471 nan 8.310 nan 0.000 0.480 18 L N 1.544 122.653 121.223 -0.189 0.000 2.505 18 L HA 0.556 4.892 4.340 -0.007 0.000 0.259 18 L C -1.007 175.705 176.870 -0.264 0.000 0.952 18 L CA -0.528 54.184 54.840 -0.214 0.000 0.840 18 L CB 2.468 44.376 42.059 -0.252 0.000 1.358 18 L HN 0.619 nan 8.230 nan 0.000 0.409 19 R N 3.510 123.876 120.500 -0.223 0.000 2.393 19 R HA 0.675 5.011 4.340 -0.007 0.000 0.315 19 R C -1.539 174.641 176.300 -0.202 0.000 0.952 19 R CA -0.532 55.433 56.100 -0.225 0.000 0.842 19 R CB 1.250 31.434 30.300 -0.193 0.000 1.163 19 R HN 0.555 nan 8.270 nan 0.000 0.450 20 L N 2.357 123.422 121.223 -0.263 0.000 2.360 20 L HA 0.496 4.832 4.340 -0.007 0.000 0.271 20 L C -0.082 176.834 176.870 0.077 0.000 1.057 20 L CA -0.705 54.050 54.840 -0.142 0.000 0.803 20 L CB 1.979 43.868 42.059 -0.284 0.000 1.207 20 L HN 0.653 nan 8.230 nan 0.000 0.445 21 S N 0.357 116.210 115.700 0.254 0.000 2.542 21 S HA 0.613 5.079 4.470 -0.007 0.000 0.293 21 S C -1.288 173.556 174.600 0.405 0.000 1.089 21 S CA -0.541 57.867 58.200 0.347 0.000 0.961 21 S CB 2.184 65.489 63.200 0.175 0.000 1.062 21 S HN 0.714 nan 8.310 nan 0.000 0.483 22 c N 2.244 121.046 118.600 0.335 0.000 2.985 22 c HA 0.923 5.489 4.570 -0.007 0.000 0.314 22 c C -1.135 172.972 174.090 0.028 0.000 1.215 22 c CA -0.099 56.280 56.329 0.083 0.000 1.414 22 c CB 0.380 42.745 42.510 -0.242 0.000 1.842 22 c HN 1.095 nan 8.230 nan 0.000 0.477 23 A N 2.931 125.732 122.820 -0.030 0.000 2.549 23 A HA 0.902 5.218 4.320 -0.007 0.000 0.297 23 A C -0.792 176.720 177.584 -0.120 0.000 1.061 23 A CA 0.137 52.149 52.037 -0.042 0.000 0.690 23 A CB 1.356 20.355 19.000 -0.001 0.000 1.287 23 A HN 2.199 nan 8.150 nan 0.000 0.402 24 A N 1.332 124.050 122.820 -0.170 0.000 2.511 24 A HA 0.648 4.964 4.320 -0.007 0.000 0.340 24 A C 0.127 177.614 177.584 -0.160 0.000 1.396 24 A CA -0.037 51.800 52.037 -0.332 0.000 0.887 24 A CB -0.075 18.446 19.000 -0.798 0.000 1.145 24 A HN 1.321 nan 8.150 nan 0.000 0.497 25 S N 1.328 116.970 115.700 -0.097 0.000 2.499 25 S HA 0.636 5.102 4.470 -0.007 0.000 0.279 25 S C 1.109 175.703 174.600 -0.009 0.000 1.219 25 S CA 0.687 58.869 58.200 -0.029 0.000 1.062 25 S CB 0.790 63.979 63.200 -0.019 0.000 0.978 25 S HN 1.934 nan 8.310 nan 0.000 0.489 26 G N 3.578 112.390 108.800 0.020 0.000 2.738 26 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.195 26 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.195 26 G C -0.339 174.588 174.900 0.045 0.000 1.001 26 G CA -0.133 44.984 45.100 0.028 0.000 0.759 26 G HN 0.812 nan 8.290 nan 0.000 0.494 27 N N 0.647 119.388 118.700 0.069 0.000 2.747 27 N HA 0.325 5.061 4.740 -0.007 0.000 0.262 27 N C 1.076 176.636 175.510 0.084 0.000 1.261 27 N CA 0.619 53.711 53.050 0.071 0.000 0.809 27 N CB 0.935 39.468 38.487 0.078 0.000 1.450 27 N HN 0.242 nan 8.380 nan 0.000 0.560 28 T N 0.152 114.743 114.554 0.062 0.000 3.098 28 T HA 0.000 4.346 4.350 -0.007 0.000 0.266 28 T C 1.746 176.474 174.700 0.048 0.000 1.145 28 T CA 0.572 62.709 62.100 0.061 0.000 1.092 28 T CB -0.174 68.722 68.868 0.046 0.000 0.908 28 T HN 0.447 nan 8.240 nan 0.000 0.526 29 L N 0.523 121.768 121.223 0.037 0.000 2.217 29 L HA 0.118 4.454 4.340 -0.007 0.000 0.211 29 L C 1.390 178.266 176.870 0.011 0.000 1.107 29 L CA -0.119 54.731 54.840 0.016 0.000 0.783 29 L CB -0.552 41.512 42.059 0.008 0.000 0.919 29 L HN 0.391 nan 8.230 nan 0.000 0.442 30 c N -0.092 118.522 118.600 0.024 0.000 2.595 30 c HA 0.354 4.919 4.570 -0.007 0.000 0.384 30 c C 0.805 174.865 174.090 -0.049 0.000 1.289 30 c CA -0.486 55.814 56.329 -0.048 0.000 2.372 30 c CB 0.789 43.276 42.510 -0.039 0.000 2.593 30 c HN 0.235 nan 8.230 nan 0.000 0.639 31 T N 1.787 116.243 114.554 -0.163 0.000 2.864 31 T HA 0.438 4.784 4.350 -0.007 0.000 0.299 31 T C -1.182 173.350 174.700 -0.281 0.000 1.011 31 T CA -0.032 62.020 62.100 -0.080 0.000 0.975 31 T CB 0.217 69.147 68.868 0.103 0.000 0.962 31 T HN 0.514 nan 8.240 nan 0.000 0.448 32 Y N 1.765 122.061 120.300 -0.007 0.000 2.352 32 Y HA 0.411 4.959 4.550 -0.004 0.000 0.339 32 Y C 0.438 176.309 175.900 -0.048 0.000 0.992 32 Y CA -1.148 56.926 58.100 -0.044 0.000 1.100 32 Y CB 1.179 39.610 38.460 -0.048 0.000 1.192 32 Y HN 0.524 nan 8.280 nan 0.000 0.458 33 D N 3.245 123.685 120.400 0.068 0.000 2.312 33 D HA 0.355 4.991 4.640 -0.007 0.000 0.248 33 D C -0.300 176.023 176.300 0.039 0.000 1.086 33 D CA -0.100 53.919 54.000 0.032 0.000 0.948 33 D CB 1.090 41.883 40.800 -0.012 0.000 1.162 33 D HN 0.318 nan 8.370 nan 0.000 0.446 34 M N 0.641 120.258 119.600 0.029 0.000 2.321 34 M HA 0.321 4.797 4.480 -0.007 0.000 0.315 34 M C -0.954 175.372 176.300 0.043 0.000 1.052 34 M CA -0.558 54.728 55.300 -0.023 0.000 0.936 34 M CB 1.633 34.212 32.600 -0.036 0.000 1.639 34 M HN 0.112 nan 8.290 nan 0.000 0.433 35 S N 2.393 118.104 115.700 0.019 0.000 2.677 35 S HA 0.522 4.988 4.470 -0.007 0.000 0.283 35 S C -1.403 173.301 174.600 0.173 0.000 1.159 35 S CA -0.776 57.539 58.200 0.192 0.000 1.001 35 S CB 1.687 65.124 63.200 0.395 0.000 1.032 35 S HN 0.597 nan 8.310 nan 0.000 0.487 36 W N 2.887 124.229 121.300 0.071 0.000 2.376 36 W HA 0.501 5.157 4.660 -0.006 0.000 0.322 36 W C -0.971 175.596 176.519 0.080 0.000 1.160 36 W CA -0.247 57.205 57.345 0.178 0.000 1.218 36 W CB 1.104 30.662 29.460 0.162 0.000 1.205 36 W HN 0.595 nan 8.180 nan 0.000 0.559 37 Y N 1.192 121.718 120.300 0.377 0.000 2.602 37 Y HA 0.507 5.053 4.550 -0.008 0.000 0.342 37 Y C 0.166 176.162 175.900 0.160 0.000 1.029 37 Y CA -1.305 56.942 58.100 0.246 0.000 1.080 37 Y CB 1.986 40.650 38.460 0.339 0.000 1.284 37 Y HN 0.333 nan 8.280 nan 0.000 0.485 38 R N 0.653 121.231 120.500 0.129 0.000 2.698 38 R HA 0.761 5.097 4.340 -0.007 0.000 0.275 38 R C -1.665 174.613 176.300 -0.038 0.000 1.001 38 R CA -1.201 54.801 56.100 -0.164 0.000 0.896 38 R CB 2.331 32.148 30.300 -0.805 0.000 1.218 38 R HN 0.726 nan 8.270 nan 0.000 0.462 39 R N 2.226 122.725 120.500 -0.001 0.000 2.371 39 R HA 0.526 4.862 4.340 -0.007 0.000 0.312 39 R C -1.059 175.246 176.300 0.008 0.000 0.980 39 R CA -0.256 55.855 56.100 0.017 0.000 0.867 39 R CB 1.609 31.941 30.300 0.053 0.000 1.163 39 R HN 0.839 nan 8.270 nan 0.000 0.492 40 A N 5.061 127.878 122.820 -0.005 0.000 2.287 40 A HA 0.504 4.820 4.320 -0.007 0.000 0.273 40 A C -2.205 175.388 177.584 0.016 0.000 1.091 40 A CA -1.720 50.324 52.037 0.011 0.000 0.817 40 A CB 0.034 19.040 19.000 0.011 0.000 1.069 40 A HN 0.600 nan 8.150 nan 0.000 0.492 41 P HA 0.120 nan 4.420 nan 0.000 0.259 41 P C 0.917 178.223 177.300 0.011 0.000 1.163 41 P CA 2.270 65.381 63.100 0.018 0.000 0.760 41 P CB 0.214 31.926 31.700 0.021 0.000 0.762 42 G N 1.631 110.435 108.800 0.006 0.000 2.233 42 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.270 42 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.270 42 G C 0.283 175.182 174.900 -0.001 0.000 1.011 42 G CA 0.330 45.430 45.100 0.001 0.000 0.762 42 G HN 0.451 nan 8.290 nan 0.000 0.511 43 K N -0.669 119.729 120.400 -0.002 0.000 2.279 43 K HA 0.778 5.094 4.320 -0.007 0.000 0.238 43 K C 0.872 177.464 176.600 -0.013 0.000 1.084 43 K CA -0.071 56.214 56.287 -0.003 0.000 0.885 43 K CB 0.637 33.139 32.500 0.003 0.000 1.319 43 K HN 0.329 nan 8.250 nan 0.000 0.494 44 G N 0.024 108.819 108.800 -0.009 0.000 2.535 44 G HA2 0.402 4.358 3.960 -0.007 0.000 0.303 44 G HA3 0.402 4.358 3.960 -0.007 0.000 0.303 44 G C -0.826 174.062 174.900 -0.019 0.000 1.237 44 G CA -0.479 44.606 45.100 -0.024 0.000 0.986 44 G HN 0.367 nan 8.290 nan 0.000 0.494 45 R N 0.535 121.003 120.500 -0.053 0.000 2.220 45 R HA 0.297 4.633 4.340 -0.007 0.000 0.340 45 R C -1.121 175.285 176.300 0.177 0.000 1.076 45 R CA -0.298 55.776 56.100 -0.043 0.000 0.920 45 R CB -0.012 30.089 30.300 -0.330 0.000 1.062 45 R HN 0.342 nan 8.270 nan 0.000 0.469 46 D N 3.597 124.135 120.400 0.231 0.000 2.269 46 D HA 0.110 4.746 4.640 -0.007 0.000 0.244 46 D C -0.730 175.687 176.300 0.195 0.000 0.992 46 D CA -0.483 53.672 54.000 0.257 0.000 0.894 46 D CB 0.917 41.786 40.800 0.116 0.000 1.248 46 D HN 0.335 nan 8.370 nan 0.000 0.468 47 F N 1.584 121.424 119.950 -0.183 0.000 2.484 47 F HA 0.179 4.702 4.527 -0.007 0.000 0.360 47 F C 1.114 176.790 175.800 -0.207 0.000 1.101 47 F CA 0.039 57.661 58.000 -0.630 0.000 1.251 47 F CB 0.732 39.402 39.000 -0.551 0.000 1.132 47 F HN 0.139 nan 8.300 nan 0.000 0.570 48 V N 0.211 119.537 119.914 -0.979 0.000 3.137 48 V HA 0.475 4.591 4.120 -0.007 0.000 0.236 48 V C 0.039 175.740 176.094 -0.654 0.000 1.260 48 V CA 0.554 62.537 62.300 -0.529 0.000 1.244 48 V CB 0.029 31.817 31.823 -0.058 0.000 1.016 48 V HN 0.656 nan 8.190 nan 0.000 0.477 49 S N -0.762 114.369 115.700 -0.950 0.000 2.537 49 S HA 0.829 5.295 4.470 -0.007 0.000 0.271 49 S C -0.306 174.160 174.600 -0.224 0.000 1.148 49 S CA -0.041 57.918 58.200 -0.402 0.000 0.868 49 S CB 1.800 65.031 63.200 0.051 0.000 1.115 49 S HN 1.059 nan 8.310 nan 0.000 0.461 50 G N 0.437 109.265 108.800 0.047 0.000 2.692 50 G HA2 0.793 4.749 3.960 -0.007 0.000 0.291 50 G HA3 0.793 4.749 3.960 -0.007 0.000 0.291 50 G C -1.984 172.942 174.900 0.042 0.000 1.423 50 G CA -0.555 44.657 45.100 0.187 0.000 0.843 50 G HN 0.781 nan 8.290 nan 0.000 0.486 51 I N 0.728 121.335 120.570 0.061 0.000 2.752 51 I HA 0.424 4.590 4.170 -0.007 0.000 0.295 51 I C -1.412 174.717 176.117 0.020 0.000 1.219 51 I CA -0.945 60.363 61.300 0.013 0.000 1.030 51 I CB 2.414 40.417 38.000 0.005 0.000 1.259 51 I HN 0.753 nan 8.210 nan 0.000 0.423 52 D N 4.401 124.803 120.400 0.003 0.000 2.569 52 D HA 0.163 4.799 4.640 -0.007 0.000 0.266 52 D C 0.193 176.495 176.300 0.004 0.000 1.164 52 D CA -0.474 53.523 54.000 -0.004 0.000 1.071 52 D CB 0.665 41.450 40.800 -0.025 0.000 1.183 52 D HN 0.579 nan 8.370 nan 0.000 0.613 53 N N -1.135 117.564 118.700 -0.002 0.000 2.381 53 N HA -0.133 4.603 4.740 -0.007 0.000 0.182 53 N C -0.007 175.520 175.510 0.029 0.000 1.025 53 N CA 0.555 53.618 53.050 0.022 0.000 0.888 53 N CB 0.109 38.618 38.487 0.037 0.000 0.965 53 N HN 0.320 nan 8.380 nan 0.000 0.438 54 D N -0.511 119.902 120.400 0.021 0.000 2.328 54 D HA 0.099 4.735 4.640 -0.007 0.000 0.226 54 D C 1.073 177.384 176.300 0.019 0.000 1.066 54 D CA 0.381 54.395 54.000 0.024 0.000 0.861 54 D CB 0.141 40.954 40.800 0.022 0.000 0.912 54 D HN 0.393 nan 8.370 nan 0.000 0.521 55 G N 1.014 109.824 108.800 0.016 0.000 2.148 55 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.254 55 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.254 55 G C 0.476 175.382 174.900 0.011 0.000 0.981 55 G CA 0.275 45.383 45.100 0.014 0.000 0.670 55 G HN 0.290 nan 8.290 nan 0.000 0.528 56 T N 2.010 116.567 114.554 0.005 0.000 2.761 56 T HA 0.520 4.865 4.350 -0.007 0.000 0.296 56 T C 0.834 175.523 174.700 -0.018 0.000 0.934 56 T CA 0.702 62.802 62.100 0.001 0.000 1.091 56 T CB 1.194 70.060 68.868 -0.003 0.000 0.896 56 T HN 0.826 nan 8.240 nan 0.000 0.515 57 T N 0.731 115.268 114.554 -0.028 0.000 2.929 57 T HA 0.690 5.036 4.350 -0.007 0.000 0.284 57 T C -0.323 174.290 174.700 -0.145 0.000 1.014 57 T CA -0.801 61.224 62.100 -0.126 0.000 1.051 57 T CB 1.443 70.228 68.868 -0.139 0.000 1.028 57 T HN 0.393 nan 8.240 nan 0.000 0.485 58 T N 2.265 116.664 114.554 -0.258 0.000 2.928 58 T HA 0.536 4.882 4.350 -0.007 0.000 0.296 58 T C -1.650 172.945 174.700 -0.174 0.000 1.000 58 T CA -0.450 61.590 62.100 -0.100 0.000 0.989 58 T CB 0.605 69.487 68.868 0.024 0.000 1.005 58 T HN 0.626 nan 8.240 nan 0.000 0.442 59 Y N 0.645 121.056 120.300 0.185 0.000 2.499 59 Y HA 0.602 5.149 4.550 -0.006 0.000 0.347 59 Y C 0.293 176.277 175.900 0.139 0.000 0.987 59 Y CA -1.143 57.042 58.100 0.142 0.000 1.044 59 Y CB 1.249 39.741 38.460 0.053 0.000 1.245 59 Y HN 0.352 nan 8.280 nan 0.000 0.461 60 V N 2.841 122.915 119.914 0.267 0.000 2.811 60 V HA -0.068 4.048 4.120 -0.007 0.000 0.302 60 V C 0.570 176.709 176.094 0.074 0.000 1.063 60 V CA 0.347 62.740 62.300 0.155 0.000 1.088 60 V CB 0.944 32.815 31.823 0.079 0.000 0.982 60 V HN 0.881 nan 8.190 nan 0.000 0.485 61 D N 1.980 122.407 120.400 0.044 0.000 2.182 61 D HA -0.134 4.501 4.640 -0.007 0.000 0.201 61 D C 2.173 178.441 176.300 -0.052 0.000 0.986 61 D CA 1.774 55.776 54.000 0.003 0.000 0.847 61 D CB -0.035 40.769 40.800 0.006 0.000 0.942 61 D HN 0.764 nan 8.370 nan 0.000 0.467 62 S N 0.056 115.714 115.700 -0.070 0.000 2.474 62 S HA -0.103 4.363 4.470 -0.007 0.000 0.235 62 S C 1.891 176.358 174.600 -0.222 0.000 0.997 62 S CA 1.072 59.203 58.200 -0.115 0.000 0.949 62 S CB -0.220 62.922 63.200 -0.097 0.000 0.766 62 S HN 0.242 nan 8.310 nan 0.000 0.517 63 V N -2.743 116.992 119.914 -0.298 0.000 3.477 63 V HA 0.681 4.797 4.120 -0.007 0.000 0.297 63 V C 0.741 176.610 176.094 -0.374 0.000 1.433 63 V CA -0.325 61.645 62.300 -0.551 0.000 1.052 63 V CB -0.722 30.429 31.823 -1.120 0.000 0.895 63 V HN 0.527 nan 8.190 nan 0.000 0.438 64 A N 1.042 123.715 122.820 -0.245 0.000 2.511 64 A HA 0.502 4.818 4.320 -0.007 0.000 0.242 64 A C 1.707 179.157 177.584 -0.223 0.000 1.069 64 A CA 0.979 52.851 52.037 -0.276 0.000 0.763 64 A CB -0.643 18.276 19.000 -0.134 0.000 1.001 64 A HN 2.036 nan 8.150 nan 0.000 0.498 65 G N 2.036 110.684 108.800 -0.253 0.000 2.225 65 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.254 65 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.254 65 G C 1.061 175.906 174.900 -0.092 0.000 0.988 65 G CA 0.875 45.889 45.100 -0.143 0.000 0.625 65 G HN 0.827 nan 8.290 nan 0.000 0.527 66 R N -1.430 119.020 120.500 -0.083 0.000 2.194 66 R HA 0.379 4.715 4.340 -0.007 0.000 0.194 66 R C 0.272 176.726 176.300 0.256 0.000 0.985 66 R CA 0.198 56.336 56.100 0.063 0.000 1.104 66 R CB 0.297 30.644 30.300 0.077 0.000 1.092 66 R HN 0.242 nan 8.270 nan 0.000 0.555 67 F N 1.206 121.060 119.950 -0.161 0.000 2.397 67 F HA 0.394 4.916 4.527 -0.007 0.000 0.331 67 F C 0.225 175.942 175.800 -0.139 0.000 1.090 67 F CA -0.869 57.064 58.000 -0.112 0.000 1.065 67 F CB 1.850 40.832 39.000 -0.030 0.000 1.184 67 F HN -0.270 nan 8.300 nan 0.000 0.499 68 T N 4.501 119.150 114.554 0.158 0.000 2.881 68 T HA 0.499 4.845 4.350 -0.007 0.000 0.291 68 T C -0.666 174.137 174.700 0.172 0.000 0.990 68 T CA -0.407 61.802 62.100 0.182 0.000 0.976 68 T CB 1.425 70.355 68.868 0.103 0.000 0.970 68 T HN 0.476 nan 8.240 nan 0.000 0.438 69 I N 3.063 123.781 120.570 0.246 0.000 2.460 69 I HA 0.687 4.853 4.170 -0.007 0.000 0.298 69 I C -0.471 175.574 176.117 -0.121 0.000 0.989 69 I CA -0.146 61.158 61.300 0.006 0.000 1.173 69 I CB 1.089 39.120 38.000 0.051 0.000 1.338 69 I HN 0.719 nan 8.210 nan 0.000 0.456 70 S N 5.404 120.882 115.700 -0.370 0.000 2.607 70 S HA 0.454 4.920 4.470 -0.007 0.000 0.273 70 S C -1.248 173.157 174.600 -0.325 0.000 1.148 70 S CA -1.019 56.929 58.200 -0.420 0.000 0.833 70 S CB 1.722 64.487 63.200 -0.727 0.000 1.130 70 S HN 0.602 nan 8.310 nan 0.000 0.470 71 Q N 0.362 120.075 119.800 -0.145 0.000 2.340 71 Q HA 0.485 4.821 4.340 -0.007 0.000 0.249 71 Q C 0.614 176.625 176.000 0.019 0.000 0.957 71 Q CA -0.412 55.373 55.803 -0.031 0.000 0.882 71 Q CB 0.956 29.704 28.738 0.017 0.000 1.235 71 Q HN 0.858 nan 8.270 nan 0.000 0.439 72 G N 0.729 109.603 108.800 0.123 0.000 2.510 72 G HA2 -0.014 3.942 3.960 -0.007 0.000 0.280 72 G HA3 -0.014 3.942 3.960 -0.007 0.000 0.280 72 G C 0.682 175.674 174.900 0.153 0.000 1.386 72 G CA -0.412 44.831 45.100 0.238 0.000 1.047 72 G HN 0.891 nan 8.290 nan 0.000 0.527 73 N N -0.561 118.222 118.700 0.138 0.000 2.453 73 N HA 0.077 4.813 4.740 -0.007 0.000 0.183 73 N C 0.750 176.305 175.510 0.074 0.000 1.041 73 N CA 0.636 53.741 53.050 0.093 0.000 0.900 73 N CB 0.127 38.658 38.487 0.072 0.000 0.961 73 N HN 0.445 nan 8.380 nan 0.000 0.443 74 A N 1.104 123.970 122.820 0.077 0.000 2.355 74 A HA 0.336 4.652 4.320 -0.007 0.000 0.324 74 A C -0.198 177.428 177.584 0.070 0.000 1.117 74 A CA -0.826 51.249 52.037 0.064 0.000 0.785 74 A CB 1.381 20.415 19.000 0.057 0.000 1.254 74 A HN 0.222 nan 8.150 nan 0.000 0.453 75 K N 1.421 121.860 120.400 0.064 0.000 2.469 75 K HA -0.001 4.315 4.320 -0.007 0.000 0.274 75 K C -0.217 176.433 176.600 0.083 0.000 0.983 75 K CA 0.616 56.947 56.287 0.072 0.000 0.974 75 K CB 0.027 32.567 32.500 0.068 0.000 0.913 75 K HN 0.723 nan 8.250 nan 0.000 0.493 76 N N 0.624 119.382 118.700 0.098 0.000 2.782 76 N HA -0.160 4.576 4.740 -0.007 0.000 0.251 76 N C -0.924 174.624 175.510 0.063 0.000 1.101 76 N CA 1.611 54.727 53.050 0.110 0.000 0.764 76 N CB -1.830 36.754 38.487 0.162 0.000 1.122 76 N HN 0.864 nan 8.380 nan 0.000 0.561 77 T N -3.001 111.598 114.554 0.074 0.000 2.908 77 T HA 0.919 5.265 4.350 -0.007 0.000 0.290 77 T C -0.143 174.627 174.700 0.118 0.000 1.034 77 T CA -0.088 62.066 62.100 0.090 0.000 1.010 77 T CB 3.133 72.067 68.868 0.110 0.000 1.068 77 T HN 0.465 nan 8.240 nan 0.000 0.481 78 A N 1.298 124.226 122.820 0.179 0.000 2.610 78 A HA 0.820 5.135 4.320 -0.007 0.000 0.291 78 A C -1.773 176.080 177.584 0.447 0.000 1.086 78 A CA -1.234 50.942 52.037 0.230 0.000 0.677 78 A CB 1.132 20.268 19.000 0.227 0.000 1.278 78 A HN 1.480 nan 8.150 nan 0.000 0.414 79 Y N -1.258 119.221 120.300 0.299 0.000 2.562 79 Y HA 0.819 5.365 4.550 -0.006 0.000 0.345 79 Y C -1.379 174.428 175.900 -0.156 0.000 1.045 79 Y CA -1.565 56.611 58.100 0.127 0.000 1.028 79 Y CB 1.603 40.078 38.460 0.026 0.000 1.297 79 Y HN 0.677 nan 8.280 nan 0.000 0.463 80 L N 3.444 124.451 121.223 -0.360 0.000 2.345 80 L HA 0.474 4.810 4.340 -0.007 0.000 0.274 80 L C -0.895 175.765 176.870 -0.349 0.000 0.999 80 L CA -0.616 53.864 54.840 -0.601 0.000 0.849 80 L CB 1.436 42.651 42.059 -1.408 0.000 1.220 80 L HN 0.811 nan 8.230 nan 0.000 0.422 81 Q N 5.041 124.773 119.800 -0.112 0.000 2.337 81 Q HA 0.459 4.795 4.340 -0.007 0.000 0.255 81 Q C -1.199 174.624 176.000 -0.295 0.000 0.997 81 Q CA 0.339 56.062 55.803 -0.133 0.000 0.925 81 Q CB 0.822 29.583 28.738 0.038 0.000 1.212 81 Q HN 0.659 nan 8.270 nan 0.000 0.436 82 M N 4.056 123.369 119.600 -0.479 0.000 2.061 82 M HA 0.356 4.832 4.480 -0.007 0.000 0.346 82 M C -0.863 175.280 176.300 -0.262 0.000 1.112 82 M CA -0.488 54.410 55.300 -0.669 0.000 1.021 82 M CB 1.018 32.971 32.600 -1.079 0.000 1.530 82 M HN 0.524 nan 8.290 nan 0.000 0.437 83 D N 0.905 121.266 120.400 -0.064 0.000 2.392 83 D HA 0.360 4.996 4.640 -0.007 0.000 0.246 83 D C 0.124 176.458 176.300 0.056 0.000 1.013 83 D CA -0.303 53.690 54.000 -0.012 0.000 0.993 83 D CB 1.663 42.461 40.800 -0.003 0.000 1.219 83 D HN 0.576 nan 8.370 nan 0.000 0.538 84 S N -0.423 115.293 115.700 0.027 0.000 3.559 84 S HA -0.205 4.261 4.470 -0.007 0.000 0.369 84 S C 0.410 175.049 174.600 0.065 0.000 0.987 84 S CA 0.037 58.259 58.200 0.036 0.000 1.187 84 S CB -1.512 61.708 63.200 0.034 0.000 0.914 84 S HN 0.322 nan 8.310 nan 0.000 0.480 85 L N 0.665 121.923 121.223 0.058 0.000 2.485 85 L HA 0.151 4.487 4.340 -0.007 0.000 0.275 85 L C 0.806 177.716 176.870 0.067 0.000 1.207 85 L CA 0.757 55.649 54.840 0.086 0.000 0.855 85 L CB 0.351 42.430 42.059 0.032 0.000 1.114 85 L HN 0.226 nan 8.230 nan 0.000 0.485 86 K N 3.641 124.092 120.400 0.086 0.000 2.267 86 K HA 0.330 4.646 4.320 -0.007 0.000 0.246 86 K C -1.824 174.813 176.600 0.062 0.000 0.954 86 K CA -1.645 54.677 56.287 0.058 0.000 0.824 86 K CB 1.726 34.254 32.500 0.046 0.000 1.167 86 K HN 0.145 nan 8.250 nan 0.000 0.431 87 P HA -0.208 nan 4.420 nan 0.000 0.218 87 P C 0.401 177.735 177.300 0.057 0.000 1.148 87 P CA 1.329 64.456 63.100 0.045 0.000 0.822 87 P CB 0.107 31.826 31.700 0.030 0.000 0.784 88 D N -1.501 118.930 120.400 0.053 0.000 2.378 88 D HA -0.136 4.500 4.640 -0.007 0.000 0.227 88 D C 0.862 177.214 176.300 0.087 0.000 1.012 88 D CA 0.774 54.806 54.000 0.054 0.000 0.905 88 D CB -0.957 39.862 40.800 0.032 0.000 0.895 88 D HN 0.106 nan 8.370 nan 0.000 0.532 89 D N -0.029 120.450 120.400 0.132 0.000 2.340 89 D HA -0.012 4.624 4.640 -0.007 0.000 0.220 89 D C 0.042 176.514 176.300 0.288 0.000 1.039 89 D CA 0.327 54.475 54.000 0.246 0.000 0.866 89 D CB -0.024 40.965 40.800 0.314 0.000 0.913 89 D HN 0.120 nan 8.370 nan 0.000 0.523 90 T N 1.455 116.116 114.554 0.178 0.000 2.867 90 T HA 0.421 4.767 4.350 -0.007 0.000 0.297 90 T C 0.236 175.038 174.700 0.170 0.000 0.989 90 T CA 0.105 62.305 62.100 0.167 0.000 1.159 90 T CB 0.850 69.774 68.868 0.095 0.000 0.928 90 T HN 0.158 nan 8.240 nan 0.000 0.538 91 A N 3.832 126.790 122.820 0.230 0.000 2.490 91 A HA 0.610 4.926 4.320 -0.007 0.000 0.292 91 A C -1.360 176.333 177.584 0.182 0.000 1.047 91 A CA -0.942 51.171 52.037 0.127 0.000 0.632 91 A CB 0.757 19.718 19.000 -0.064 0.000 1.323 91 A HN 0.563 nan 8.150 nan 0.000 0.448 92 M N 1.344 120.996 119.600 0.087 0.000 2.105 92 M HA 0.546 5.021 4.480 -0.007 0.000 0.350 92 M C -1.525 174.771 176.300 -0.006 0.000 1.308 92 M CA -0.690 54.638 55.300 0.046 0.000 1.108 92 M CB -0.731 31.899 32.600 0.050 0.000 1.622 92 M HN 0.478 nan 8.290 nan 0.000 0.468 93 Y N 4.199 124.442 120.300 -0.094 0.000 2.342 93 Y HA 0.496 5.041 4.550 -0.007 0.000 0.334 93 Y C -1.036 174.841 175.900 -0.037 0.000 1.067 93 Y CA -0.248 57.915 58.100 0.105 0.000 1.128 93 Y CB 1.099 39.665 38.460 0.176 0.000 1.200 93 Y HN 0.528 nan 8.280 nan 0.000 0.464 94 Y N 1.173 121.728 120.300 0.424 0.000 2.406 94 Y HA 0.405 4.950 4.550 -0.007 0.000 0.340 94 Y C -0.314 175.737 175.900 0.253 0.000 0.975 94 Y CA -1.064 57.236 58.100 0.334 0.000 1.056 94 Y CB 1.561 40.197 38.460 0.294 0.000 1.210 94 Y HN 0.633 nan 8.280 nan 0.000 0.448 95 c N 4.005 122.646 118.600 0.068 0.000 2.435 95 c HA 0.617 5.183 4.570 -0.007 0.000 0.375 95 c C -0.152 173.847 174.090 -0.151 0.000 1.281 95 c CA -0.554 55.503 56.329 -0.452 0.000 1.963 95 c CB -0.474 41.659 42.510 -0.629 0.000 2.490 95 c HN 0.832 nan 8.230 nan 0.000 0.557 96 K N 6.631 126.914 120.400 -0.195 0.000 2.575 96 K HA 0.555 4.870 4.320 -0.007 0.000 0.236 96 K C -2.784 173.681 176.600 -0.224 0.000 0.976 96 K CA -1.726 54.389 56.287 -0.287 0.000 0.985 96 K CB 0.953 33.188 32.500 -0.442 0.000 1.198 96 K HN 0.427 nan 8.250 nan 0.000 0.464 97 P HA 0.212 nan 4.420 nan 0.000 0.280 97 P C -1.283 175.999 177.300 -0.029 0.000 1.244 97 P CA -0.472 62.544 63.100 -0.140 0.000 0.784 97 P CB 1.281 32.809 31.700 -0.286 0.000 0.913 98 S N 2.689 118.436 115.700 0.077 0.000 2.519 98 S HA 0.455 4.921 4.470 -0.007 0.000 0.309 98 S C -0.455 174.189 174.600 0.075 0.000 1.100 98 S CA -0.963 57.270 58.200 0.055 0.000 1.059 98 S CB 0.657 63.843 63.200 -0.022 0.000 1.008 98 S HN 0.285 nan 8.310 nan 0.000 0.478 99 L N 3.271 124.505 121.223 0.018 0.000 2.534 99 L HA 0.368 4.704 4.340 -0.007 0.000 0.271 99 L C 1.483 178.197 176.870 -0.259 0.000 1.178 99 L CA 0.323 55.002 54.840 -0.268 0.000 0.907 99 L CB 0.283 42.218 42.059 -0.206 0.000 1.164 99 L HN 0.948 nan 8.230 nan 0.000 0.482 100 R N 3.514 123.796 120.500 -0.363 0.000 2.100 100 R HA 0.084 4.420 4.340 -0.007 0.000 0.220 100 R C -0.534 175.352 176.300 -0.689 0.000 1.091 100 R CA 0.781 56.567 56.100 -0.523 0.000 0.986 100 R CB 0.193 30.104 30.300 -0.650 0.000 0.888 100 R HN 0.663 nan 8.270 nan 0.000 0.444 101 Y N -1.468 118.748 120.300 -0.140 0.000 2.492 101 Y HA 0.456 5.003 4.550 -0.006 0.000 0.346 101 Y C 0.252 176.082 175.900 -0.117 0.000 0.997 101 Y CA -1.250 56.787 58.100 -0.105 0.000 1.025 101 Y CB 1.873 40.279 38.460 -0.091 0.000 1.263 101 Y HN -0.015 nan 8.280 nan 0.000 0.454 102 G N 2.245 111.083 108.800 0.063 0.000 2.403 102 G HA2 0.479 4.435 3.960 -0.007 0.000 0.259 102 G HA3 0.479 4.435 3.960 -0.007 0.000 0.259 102 G C -1.475 173.434 174.900 0.016 0.000 1.244 102 G CA -0.054 45.053 45.100 0.011 0.000 0.849 102 G HN 0.466 nan 8.290 nan 0.000 0.532 103 L N 3.358 124.578 121.223 -0.005 0.000 2.549 103 L HA 0.503 4.838 4.340 -0.007 0.000 0.259 103 L C -2.334 174.533 176.870 -0.005 0.000 0.934 103 L CA -1.545 53.291 54.840 -0.008 0.000 0.865 103 L CB 2.742 44.792 42.059 -0.014 0.000 1.352 103 L HN 0.367 nan 8.230 nan 0.000 0.410 104 P HA 0.327 nan 4.420 nan 0.000 0.268 104 P C 0.540 177.844 177.300 0.007 0.000 1.204 104 P CA 0.851 63.952 63.100 0.002 0.000 0.768 104 P CB 0.921 32.621 31.700 0.000 0.000 0.842 105 G N 1.488 110.297 108.800 0.015 0.000 2.157 105 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.248 105 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.248 105 G C -0.092 174.835 174.900 0.045 0.000 0.979 105 G CA -0.171 44.944 45.100 0.026 0.000 0.650 105 G HN 0.674 nan 8.290 nan 0.000 0.529 106 c N 3.080 121.704 118.600 0.040 0.000 2.362 106 c HA 0.608 5.174 4.570 -0.007 0.000 0.309 106 c C -1.094 173.048 174.090 0.087 0.000 1.110 106 c CA -1.422 54.947 56.329 0.068 0.000 1.485 106 c CB 0.842 43.338 42.510 -0.023 0.000 1.949 106 c HN 0.489 nan 8.230 nan 0.000 0.419 107 P HA 0.336 nan 4.420 nan 0.000 0.276 107 P C -0.619 176.769 177.300 0.146 0.000 1.252 107 P CA -0.186 62.974 63.100 0.101 0.000 0.802 107 P CB 0.932 32.672 31.700 0.065 0.000 1.035 108 I N 2.042 122.655 120.570 0.072 0.000 2.416 108 I HA 0.185 4.351 4.170 -0.007 0.000 0.288 108 I C 0.950 177.072 176.117 0.008 0.000 1.051 108 I CA -0.654 60.679 61.300 0.055 0.000 1.375 108 I CB -0.298 37.702 38.000 -0.000 0.000 1.407 108 I HN 0.251 nan 8.210 nan 0.000 0.516 109 I N 8.923 129.477 120.570 -0.027 0.000 2.325 109 I HA 0.233 4.399 4.170 -0.007 0.000 0.291 109 I C -1.793 174.227 176.117 -0.162 0.000 1.019 109 I CA -1.455 59.775 61.300 -0.117 0.000 1.302 109 I CB 1.079 38.944 38.000 -0.226 0.000 1.401 109 I HN 0.390 nan 8.210 nan 0.000 0.485 110 P HA 0.142 nan 4.420 nan 0.000 0.281 110 P C -0.998 176.250 177.300 -0.086 0.000 1.281 110 P CA -0.716 62.302 63.100 -0.136 0.000 0.811 110 P CB 0.549 32.235 31.700 -0.024 0.000 1.154 111 W N -0.197 121.060 121.300 -0.072 0.000 2.293 111 W HA 0.282 4.939 4.660 -0.005 0.000 0.342 111 W C 1.359 177.881 176.519 0.005 0.000 1.274 111 W CA 0.220 57.529 57.345 -0.061 0.000 1.290 111 W CB 0.024 29.402 29.460 -0.138 0.000 1.176 111 W HN 0.423 nan 8.180 nan 0.000 0.570 112 G N 0.387 109.406 108.800 0.365 0.000 2.857 112 G HA2 0.124 4.080 3.960 -0.007 0.000 0.217 112 G HA3 0.124 4.080 3.960 -0.007 0.000 0.217 112 G C 0.195 175.282 174.900 0.311 0.000 1.357 112 G CA -0.473 44.773 45.100 0.243 0.000 1.033 112 G HN 0.553 nan 8.290 nan 0.000 0.571 113 Q N -0.573 119.347 119.800 0.199 0.000 2.378 113 Q HA 0.203 4.539 4.340 -0.007 0.000 0.205 113 Q C 1.352 177.383 176.000 0.052 0.000 0.954 113 Q CA 0.659 56.562 55.803 0.167 0.000 0.901 113 Q CB 0.102 28.887 28.738 0.078 0.000 0.981 113 Q HN 0.957 nan 8.270 nan 0.000 0.483 114 G N 1.002 109.765 108.800 -0.062 0.000 2.782 114 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.228 114 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.228 114 G C -0.346 174.415 174.900 -0.231 0.000 1.372 114 G CA -0.214 44.589 45.100 -0.496 0.000 0.862 114 G HN 0.234 nan 8.290 nan 0.000 0.547 115 T N -1.827 112.613 114.554 -0.190 0.000 2.909 115 T HA 0.610 4.956 4.350 -0.007 0.000 0.299 115 T C -0.461 174.226 174.700 -0.020 0.000 1.073 115 T CA -0.536 61.530 62.100 -0.057 0.000 0.999 115 T CB 2.197 71.067 68.868 0.003 0.000 1.098 115 T HN 0.909 nan 8.240 nan 0.000 0.477 116 Q N 1.223 121.021 119.800 -0.004 0.000 2.267 116 Q HA 0.574 4.910 4.340 -0.007 0.000 0.255 116 Q C -1.419 174.601 176.000 0.033 0.000 0.923 116 Q CA -0.461 55.363 55.803 0.035 0.000 0.925 116 Q CB 0.934 29.683 28.738 0.019 0.000 1.195 116 Q HN 0.624 nan 8.270 nan 0.000 0.417 117 V N 4.475 124.444 119.914 0.091 0.000 2.407 117 V HA 0.499 4.615 4.120 -0.007 0.000 0.291 117 V C -0.689 175.447 176.094 0.070 0.000 1.018 117 V CA -0.581 61.731 62.300 0.020 0.000 0.842 117 V CB 1.918 33.676 31.823 -0.107 0.000 0.996 117 V HN 0.888 nan 8.190 nan 0.000 0.426 118 T N 4.588 119.157 114.554 0.025 0.000 2.812 118 T HA 0.565 4.910 4.350 -0.007 0.000 0.282 118 T C -0.466 174.246 174.700 0.019 0.000 0.990 118 T CA -0.392 61.729 62.100 0.035 0.000 0.960 118 T CB 1.681 70.564 68.868 0.024 0.000 0.948 118 T HN 0.298 nan 8.240 nan 0.000 0.438 119 V N 3.384 123.318 119.914 0.033 0.000 2.384 119 V HA 0.396 4.512 4.120 -0.007 0.000 0.287 119 V C 0.424 176.530 176.094 0.021 0.000 1.020 119 V CA -0.803 61.511 62.300 0.023 0.000 0.850 119 V CB 1.595 33.441 31.823 0.038 0.000 0.987 119 V HN 0.967 nan 8.190 nan 0.000 0.436 120 S N 2.936 118.643 115.700 0.011 0.000 2.585 120 S HA 0.266 4.732 4.470 -0.007 0.000 0.273 120 S C 0.648 175.255 174.600 0.011 0.000 1.339 120 S CA -0.138 58.068 58.200 0.010 0.000 1.028 120 S CB 1.287 64.490 63.200 0.004 0.000 0.906 120 S HN 0.898 nan 8.310 nan 0.000 0.528 121 S N 0.000 115.706 115.700 0.011 0.000 2.498 121 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 121 S CA 0.000 58.206 58.200 0.009 0.000 1.107 121 S CB 0.000 63.205 63.200 0.008 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517