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 2wyf_1_C DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.708 177.584 0.207 0.000 1.274 1 A CA 0.000 52.118 52.037 0.135 0.000 0.836 1 A CB 0.000 19.051 19.000 0.085 0.000 0.831 2 W N 2.035 123.348 121.300 0.022 0.000 2.864 2 W HA 0.768 5.428 4.660 0.001 0.000 0.343 2 W C -0.792 175.741 176.519 0.023 0.000 1.109 2 W CA -0.407 56.952 57.345 0.023 0.000 1.192 2 W CB 1.508 30.984 29.460 0.027 0.000 1.426 2 W HN 0.841 nan 8.180 nan 0.000 0.529 3 K N 3.739 123.587 120.400 -0.920 0.000 2.525 3 K HA 0.681 5.001 4.320 0.001 0.000 0.254 3 K C -0.868 174.852 176.600 -1.467 0.000 0.934 3 K CA -0.399 55.354 56.287 -0.890 0.000 0.802 3 K CB 1.584 33.849 32.500 -0.391 0.000 1.295 3 K HN 0.876 nan 8.250 nan 0.000 0.433 4 G N 2.065 110.109 108.800 -1.260 0.000 2.340 4 G HA2 0.227 4.187 3.960 0.001 0.000 0.299 4 G HA3 0.227 4.187 3.960 0.001 0.000 0.299 4 G C -1.719 173.064 174.900 -0.196 0.000 1.291 4 G CA -0.653 44.018 45.100 -0.715 0.000 0.841 4 G HN 0.438 nan 8.290 nan 0.000 0.500 5 E N -0.563 119.650 120.200 0.022 0.000 2.202 5 E HA 0.547 4.898 4.350 0.001 0.000 0.272 5 E C -0.906 175.816 176.600 0.203 0.000 0.951 5 E CA -0.703 55.764 56.400 0.112 0.000 0.813 5 E CB 2.770 32.501 29.700 0.052 0.000 1.151 5 E HN 0.219 nan 8.360 nan 0.000 0.398 6 V N 3.969 124.001 119.914 0.198 0.000 2.350 6 V HA 0.241 4.361 4.120 0.001 0.000 0.285 6 V C 0.163 176.283 176.094 0.044 0.000 1.014 6 V CA -0.671 61.736 62.300 0.178 0.000 0.831 6 V CB 0.870 32.856 31.823 0.272 0.000 1.000 6 V HN 0.461 nan 8.190 nan 0.000 0.433 7 L N 3.682 124.912 121.223 0.011 0.000 2.380 7 L HA 0.367 4.707 4.340 0.001 0.000 0.273 7 L C 1.685 178.469 176.870 -0.143 0.000 1.138 7 L CA -0.136 54.653 54.840 -0.084 0.000 0.832 7 L CB 1.066 43.100 42.059 -0.042 0.000 1.124 7 L HN 0.742 nan 8.230 nan 0.000 0.454 8 A N 3.244 125.827 122.820 -0.396 0.000 2.019 8 A HA -0.172 4.149 4.320 0.001 0.000 0.219 8 A C 1.565 179.008 177.584 -0.234 0.000 1.164 8 A CA 1.640 53.194 52.037 -0.806 0.000 0.644 8 A CB -0.571 17.622 19.000 -1.345 0.000 0.805 8 A HN 0.927 nan 8.150 nan 0.000 0.449 9 N N -0.344 118.310 118.700 -0.075 0.000 2.322 9 N HA -0.010 4.730 4.740 0.001 0.000 0.194 9 N C -0.189 175.406 175.510 0.141 0.000 1.126 9 N CA 0.032 53.144 53.050 0.103 0.000 0.845 9 N CB -0.626 37.879 38.487 0.029 0.000 0.976 9 N HN 0.250 nan 8.380 nan 0.000 0.475 10 N N 1.387 120.149 118.700 0.102 0.000 2.521 10 N HA 0.029 4.769 4.740 0.001 0.000 0.236 10 N C 0.631 176.072 175.510 -0.116 0.000 1.067 10 N CA -0.143 52.913 53.050 0.011 0.000 0.939 10 N CB 0.761 39.259 38.487 0.018 0.000 1.201 10 N HN 0.308 nan 8.380 nan 0.000 0.511 11 E N 3.008 122.998 120.200 -0.351 0.000 2.110 11 E HA -0.143 4.208 4.350 0.001 0.000 0.193 11 E C 1.103 177.419 176.600 -0.473 0.000 0.988 11 E CA 1.221 57.087 56.400 -0.890 0.000 0.804 11 E CB 0.084 29.330 29.700 -0.756 0.000 0.745 11 E HN 0.667 nan 8.360 nan 0.000 0.458 12 A N 0.422 123.101 122.820 -0.234 0.000 2.235 12 A HA 0.309 4.630 4.320 0.001 0.000 0.208 12 A C 1.042 178.578 177.584 -0.082 0.000 1.172 12 A CA 0.888 52.845 52.037 -0.133 0.000 0.786 12 A CB -0.623 18.326 19.000 -0.086 0.000 0.804 12 A HN 0.452 nan 8.150 nan 0.000 0.479 13 G N -1.195 107.566 108.800 -0.064 0.000 2.781 13 G HA2 -0.019 3.942 3.960 0.001 0.000 0.683 13 G HA3 -0.019 3.942 3.960 0.001 0.000 0.683 13 G C -0.507 174.396 174.900 0.005 0.000 1.390 13 G CA -0.075 45.022 45.100 -0.005 0.000 0.850 13 G HN 0.811 nan 8.290 nan 0.000 0.557 14 Q N -0.522 119.293 119.800 0.025 0.000 2.331 14 Q HA 0.585 4.925 4.340 0.001 0.000 0.257 14 Q C 0.227 176.184 176.000 -0.072 0.000 0.957 14 Q CA -0.577 55.241 55.803 0.025 0.000 0.923 14 Q CB 1.483 30.291 28.738 0.117 0.000 1.212 14 Q HN 0.952 nan 8.270 nan 0.000 0.443 15 V N 5.125 124.997 119.914 -0.069 0.000 2.485 15 V HA 0.175 4.296 4.120 0.001 0.000 0.287 15 V C 0.632 176.573 176.094 -0.254 0.000 1.022 15 V CA 0.615 62.836 62.300 -0.132 0.000 1.067 15 V CB 0.432 32.217 31.823 -0.063 0.000 0.967 15 V HN 1.013 nan 8.190 nan 0.000 0.479 16 T N 1.798 116.053 114.554 -0.498 0.000 2.897 16 T HA 0.297 4.647 4.350 0.001 0.000 0.278 16 T C 1.004 175.427 174.700 -0.462 0.000 0.981 16 T CA 0.004 61.521 62.100 -0.971 0.000 0.973 16 T CB 1.542 69.485 68.868 -1.541 0.000 1.092 16 T HN 0.687 nan 8.240 nan 0.000 0.543 17 S N -0.153 115.325 115.700 -0.370 0.000 2.605 17 S HA 0.244 4.715 4.470 0.001 0.000 0.217 17 S C 0.560 175.139 174.600 -0.035 0.000 0.958 17 S CA -0.682 57.487 58.200 -0.051 0.000 0.919 17 S CB -0.485 62.803 63.200 0.147 0.000 0.780 17 S HN 0.615 nan 8.310 nan 0.000 0.507 18 I N 3.255 123.760 120.570 -0.108 0.000 2.371 18 I HA 0.328 4.498 4.170 0.001 0.000 0.290 18 I C -0.200 175.909 176.117 -0.013 0.000 1.028 18 I CA -0.844 60.442 61.300 -0.024 0.000 1.345 18 I CB 0.622 38.620 38.000 -0.003 0.000 1.407 18 I HN 0.203 nan 8.210 nan 0.000 0.501 19 I N 7.404 127.983 120.570 0.016 0.000 2.306 19 I HA 0.145 4.316 4.170 0.001 0.000 0.288 19 I C -0.158 175.996 176.117 0.062 0.000 1.036 19 I CA -0.771 60.549 61.300 0.033 0.000 1.221 19 I CB 0.350 38.356 38.000 0.012 0.000 1.385 19 I HN 0.457 nan 8.210 nan 0.000 0.472 20 Y N 7.926 128.229 120.300 0.005 0.000 2.436 20 Y HA 0.225 4.776 4.550 0.001 0.000 0.336 20 Y C 0.165 176.073 175.900 0.013 0.000 1.049 20 Y CA 0.268 58.383 58.100 0.025 0.000 1.294 20 Y CB 0.370 38.865 38.460 0.059 0.000 1.179 20 Y HN 0.525 nan 8.280 nan 0.000 0.520 21 N N 7.250 125.732 118.700 -0.362 0.000 2.362 21 N HA 0.356 5.096 4.740 0.001 0.000 0.299 21 N C -2.915 172.412 175.510 -0.304 0.000 1.170 21 N CA -1.895 51.037 53.050 -0.197 0.000 0.825 21 N CB 1.501 39.897 38.487 -0.151 0.000 1.299 21 N HN 0.385 nan 8.380 nan 0.000 0.502 22 P HA 0.028 nan 4.420 nan 0.000 0.264 22 P C 0.883 178.108 177.300 -0.125 0.000 1.183 22 P CA 0.982 64.049 63.100 -0.055 0.000 0.763 22 P CB 0.233 31.922 31.700 -0.019 0.000 0.807 23 G N 2.173 110.920 108.800 -0.089 0.000 2.234 23 G HA2 -0.232 3.728 3.960 0.001 0.000 0.260 23 G HA3 -0.232 3.728 3.960 0.001 0.000 0.260 23 G C 0.018 174.825 174.900 -0.155 0.000 0.987 23 G CA -0.147 44.894 45.100 -0.099 0.000 0.625 23 G HN 0.516 nan 8.290 nan 0.000 0.532 24 D N 0.710 120.896 120.400 -0.357 0.000 2.493 24 D HA 0.365 5.005 4.640 0.001 0.000 0.240 24 D C 0.688 176.925 176.300 -0.105 0.000 1.142 24 D CA 0.406 54.186 54.000 -0.367 0.000 0.872 24 D CB 1.416 41.771 40.800 -0.742 0.000 1.173 24 D HN 0.265 nan 8.370 nan 0.000 0.467 25 V N 4.224 124.122 119.914 -0.027 0.000 2.394 25 V HA 0.425 4.546 4.120 0.001 0.000 0.282 25 V C 0.575 176.728 176.094 0.098 0.000 1.031 25 V CA -0.718 61.615 62.300 0.055 0.000 0.881 25 V CB 0.821 32.639 31.823 -0.007 0.000 0.982 25 V HN 0.363 nan 8.190 nan 0.000 0.451 26 I N 1.408 122.110 120.570 0.220 0.000 2.892 26 I HA 0.854 5.024 4.170 0.001 0.000 0.306 26 I C -0.386 175.819 176.117 0.147 0.000 1.078 26 I CA -0.393 61.028 61.300 0.202 0.000 1.032 26 I CB 2.771 40.958 38.000 0.312 0.000 1.229 26 I HN 0.411 nan 8.210 nan 0.000 0.435 27 T N 5.392 119.995 114.554 0.082 0.000 2.841 27 T HA 0.633 4.984 4.350 0.001 0.000 0.285 27 T C -0.444 174.290 174.700 0.058 0.000 0.991 27 T CA -0.293 61.834 62.100 0.046 0.000 0.966 27 T CB 1.161 70.028 68.868 -0.003 0.000 0.962 27 T HN 0.408 nan 8.240 nan 0.000 0.438 28 I N 2.953 123.542 120.570 0.032 0.000 2.433 28 I HA 0.619 4.790 4.170 0.001 0.000 0.292 28 I C -0.679 175.452 176.117 0.023 0.000 1.001 28 I CA -1.163 60.150 61.300 0.023 0.000 1.119 28 I CB 2.025 39.999 38.000 -0.043 0.000 1.289 28 I HN 0.221 nan 8.210 nan 0.000 0.438 29 V N 4.790 124.726 119.914 0.037 0.000 2.531 29 V HA 0.771 4.892 4.120 0.001 0.000 0.301 29 V C -0.094 176.003 176.094 0.005 0.000 1.034 29 V CA -0.460 61.850 62.300 0.016 0.000 0.865 29 V CB 1.702 33.543 31.823 0.030 0.000 0.995 29 V HN 0.864 nan 8.190 nan 0.000 0.424 30 A N 3.631 126.424 122.820 -0.045 0.000 2.374 30 A HA 1.053 5.373 4.320 0.001 0.000 0.317 30 A C -0.334 177.176 177.584 -0.123 0.000 1.094 30 A CA -0.101 51.894 52.037 -0.070 0.000 0.765 30 A CB 1.927 20.837 19.000 -0.150 0.000 1.268 30 A HN 1.558 nan 8.150 nan 0.000 0.438 31 A N 0.192 122.964 122.820 -0.079 0.000 2.593 31 A HA 1.033 5.354 4.320 0.001 0.000 0.290 31 A C 0.174 177.749 177.584 -0.015 0.000 1.126 31 A CA 0.036 52.006 52.037 -0.112 0.000 0.695 31 A CB 0.978 19.936 19.000 -0.069 0.000 1.290 31 A HN 2.897 nan 8.150 nan 0.000 0.414 32 G N -1.907 106.787 108.800 -0.176 0.000 2.434 32 G HA2 0.223 4.183 3.960 0.001 0.000 0.671 32 G HA3 0.223 4.183 3.960 0.001 0.000 0.671 32 G C -1.317 173.473 174.900 -0.184 0.000 1.280 32 G CA -0.281 44.764 45.100 -0.091 0.000 0.975 32 G HN 1.505 nan 8.290 nan 0.000 0.510 33 W N -0.327 121.138 121.300 0.274 0.000 2.998 33 W HA 0.776 5.437 4.660 0.000 0.000 0.335 33 W C 0.174 176.718 176.519 0.043 0.000 1.110 33 W CA -0.022 57.444 57.345 0.201 0.000 1.230 33 W CB 2.565 32.070 29.460 0.075 0.000 1.405 33 W HN 1.480 nan 8.180 nan 0.000 0.493 34 A N 1.712 124.742 122.820 0.349 0.000 2.612 34 A HA 0.814 5.134 4.320 0.001 0.000 0.293 34 A C -1.424 176.357 177.584 0.328 0.000 1.075 34 A CA -0.652 51.437 52.037 0.086 0.000 0.680 34 A CB 1.964 20.746 19.000 -0.363 0.000 1.279 34 A HN 0.441 nan 8.150 nan 0.000 0.411 35 S N -0.765 115.039 115.700 0.173 0.000 2.570 35 S HA 0.617 5.088 4.470 0.001 0.000 0.286 35 S C -0.193 174.511 174.600 0.174 0.000 1.099 35 S CA -0.186 58.178 58.200 0.274 0.000 0.913 35 S CB 0.965 64.220 63.200 0.092 0.000 1.085 35 S HN 1.427 nan 8.310 nan 0.000 0.480 36 Y N 1.576 122.025 120.300 0.248 0.000 2.466 36 Y HA 0.630 5.180 4.550 0.001 0.000 0.272 36 Y C 1.282 177.200 175.900 0.030 0.000 1.169 36 Y CA 0.203 58.370 58.100 0.112 0.000 1.285 36 Y CB -0.052 38.394 38.460 -0.024 0.000 1.078 36 Y HN 0.796 nan 8.280 nan 0.000 0.523 37 G N -0.675 108.023 108.800 -0.171 0.000 4.205 37 G HA2 -0.044 3.916 3.960 0.001 0.000 0.200 37 G HA3 -0.044 3.916 3.960 0.001 0.000 0.200 37 G C -2.210 172.618 174.900 -0.120 0.000 1.190 37 G CA -0.439 44.603 45.100 -0.096 0.000 0.861 37 G HN 0.225 nan 8.290 nan 0.000 0.326 38 P HA 0.210 nan 4.420 nan 0.000 0.271 38 P C 1.341 178.582 177.300 -0.099 0.000 1.238 38 P CA 1.238 64.282 63.100 -0.093 0.000 0.794 38 P CB 0.584 32.282 31.700 -0.004 0.000 0.959 39 T N -2.943 111.551 114.554 -0.101 0.000 2.896 39 T HA -0.106 4.244 4.350 0.001 0.000 0.263 39 T C 0.908 175.478 174.700 -0.216 0.000 1.050 39 T CA 0.402 62.425 62.100 -0.128 0.000 1.140 39 T CB -0.604 68.202 68.868 -0.104 0.000 0.877 39 T HN 0.480 nan 8.240 nan 0.000 0.457 40 Q N 1.673 121.288 119.800 -0.308 0.000 2.333 40 Q HA 0.083 4.423 4.340 0.001 0.000 0.299 40 Q C -0.719 174.840 176.000 -0.735 0.000 1.067 40 Q CA 0.489 55.943 55.803 -0.582 0.000 0.943 40 Q CB 0.406 28.682 28.738 -0.770 0.000 1.233 40 Q HN 0.417 nan 8.270 nan 0.000 0.401 41 K N 3.207 123.239 120.400 -0.613 0.000 2.156 41 K HA 0.420 4.741 4.320 0.001 0.000 0.254 41 K C -0.953 175.502 176.600 -0.242 0.000 0.950 41 K CA -0.659 55.471 56.287 -0.260 0.000 0.849 41 K CB 1.319 33.835 32.500 0.026 0.000 1.100 41 K HN 0.553 nan 8.250 nan 0.000 0.434 42 W N 0.172 121.700 121.300 0.381 0.000 2.736 42 W HA 0.381 5.042 4.660 0.001 0.000 0.355 42 W C 0.421 177.203 176.519 0.438 0.000 1.102 42 W CA -0.958 56.635 57.345 0.413 0.000 1.164 42 W CB 1.670 31.313 29.460 0.306 0.000 1.422 42 W HN 0.727 nan 8.180 nan 0.000 0.572 43 G N 0.797 109.837 108.800 0.400 0.000 2.525 43 G HA2 0.281 4.242 3.960 0.001 0.000 0.287 43 G HA3 0.281 4.242 3.960 0.001 0.000 0.287 43 G C -1.972 172.941 174.900 0.022 0.000 1.350 43 G CA -0.851 44.271 45.100 0.037 0.000 1.039 43 G HN 0.100 nan 8.290 nan 0.000 0.513 44 P HA -0.040 nan 4.420 nan 0.000 0.226 44 P C 1.314 178.430 177.300 -0.307 0.000 1.146 44 P CA 1.027 63.629 63.100 -0.830 0.000 0.773 44 P CB 0.169 31.362 31.700 -0.845 0.000 0.772 45 Q N -1.261 118.480 119.800 -0.098 0.000 2.424 45 Q HA 0.229 4.570 4.340 0.001 0.000 0.204 45 Q C 1.282 177.366 176.000 0.140 0.000 0.933 45 Q CA 0.477 56.299 55.803 0.031 0.000 0.929 45 Q CB -0.148 28.645 28.738 0.091 0.000 1.037 45 Q HN 0.175 nan 8.270 nan 0.000 0.511 46 G N 1.983 110.873 108.800 0.151 0.000 2.512 46 G HA2 -0.262 3.699 3.960 0.001 0.000 0.240 46 G HA3 -0.262 3.699 3.960 0.001 0.000 0.240 46 G C -1.017 173.832 174.900 -0.084 0.000 1.246 46 G CA -0.155 45.004 45.100 0.098 0.000 0.919 46 G HN 0.297 nan 8.290 nan 0.000 0.577 47 D N 0.047 120.207 120.400 -0.400 0.000 2.460 47 D HA 0.461 5.102 4.640 0.001 0.000 0.232 47 D C 1.467 177.438 176.300 -0.550 0.000 1.079 47 D CA -0.483 53.127 54.000 -0.651 0.000 0.864 47 D CB 0.948 41.135 40.800 -1.022 0.000 1.048 47 D HN 0.545 nan 8.370 nan 0.000 0.523 48 R N 2.168 122.260 120.500 -0.679 0.000 2.159 48 R HA -0.108 4.233 4.340 0.001 0.000 0.237 48 R C 0.780 176.685 176.300 -0.658 0.000 1.131 48 R CA 1.169 56.510 56.100 -1.265 0.000 0.982 48 R CB 0.403 30.206 30.300 -0.828 0.000 0.868 48 R HN 0.309 nan 8.270 nan 0.000 0.453 49 E N -0.729 119.287 120.200 -0.307 0.000 2.442 49 E HA -0.035 4.316 4.350 0.001 0.000 0.195 49 E C -0.324 176.240 176.600 -0.059 0.000 1.030 49 E CA 0.349 56.675 56.400 -0.124 0.000 0.869 49 E CB -0.099 29.598 29.700 -0.004 0.000 0.857 49 E HN 0.322 nan 8.360 nan 0.000 0.505 50 H N 1.888 120.821 119.070 -0.227 0.000 2.610 50 H HA 0.151 4.707 4.556 0.001 0.000 0.336 50 H C -1.974 173.263 175.328 -0.152 0.000 1.087 50 H CA -1.784 54.138 56.048 -0.209 0.000 1.405 50 H CB 0.626 30.146 29.762 -0.403 0.000 1.460 50 H HN -0.102 nan 8.280 nan 0.000 0.538 51 P HA 0.060 nan 4.420 nan 0.000 0.274 51 P C -0.615 176.540 177.300 -0.241 0.000 1.231 51 P CA -0.415 62.513 63.100 -0.286 0.000 0.790 51 P CB 0.814 32.346 31.700 -0.279 0.000 0.951 52 D N 1.577 121.921 120.400 -0.094 0.000 2.365 52 D HA 0.040 4.681 4.640 0.001 0.000 0.237 52 D C -0.098 176.186 176.300 -0.026 0.000 1.190 52 D CA 0.056 54.031 54.000 -0.042 0.000 0.867 52 D CB 0.305 41.130 40.800 0.042 0.000 1.050 52 D HN 0.200 nan 8.370 nan 0.000 0.491 53 Q N 2.648 122.421 119.800 -0.045 0.000 2.302 53 Q HA 0.381 4.721 4.340 0.001 0.000 0.332 53 Q C 0.501 176.512 176.000 0.018 0.000 0.913 53 Q CA -0.451 55.340 55.803 -0.019 0.000 1.098 53 Q CB 0.868 29.582 28.738 -0.040 0.000 1.236 53 Q HN 0.718 nan 8.270 nan 0.000 0.436 54 G N 1.068 109.906 108.800 0.064 0.000 2.226 54 G HA2 -0.202 3.758 3.960 0.001 0.000 0.176 54 G HA3 -0.202 3.758 3.960 0.001 0.000 0.176 54 G C -0.129 174.748 174.900 -0.038 0.000 1.042 54 G CA -0.585 44.568 45.100 0.090 0.000 0.732 54 G HN 0.314 nan 8.290 nan 0.000 0.494 55 L N 0.450 121.550 121.223 -0.205 0.000 2.483 55 L HA 0.284 4.624 4.340 0.001 0.000 0.276 55 L C 2.480 179.120 176.870 -0.384 0.000 1.213 55 L CA 0.026 54.686 54.840 -0.300 0.000 0.843 55 L CB 0.439 42.298 42.059 -0.333 0.000 1.107 55 L HN 0.404 nan 8.230 nan 0.000 0.487 56 I N -0.611 119.856 120.570 -0.172 0.000 2.567 56 I HA -0.100 4.070 4.170 0.001 0.000 0.257 56 I C 0.820 176.838 176.117 -0.165 0.000 1.184 56 I CA 0.761 61.997 61.300 -0.107 0.000 1.451 56 I CB -0.088 37.922 38.000 0.016 0.000 1.089 56 I HN 0.481 nan 8.210 nan 0.000 0.441 57 C N 2.109 121.263 119.300 -0.243 0.000 2.344 57 C HA 0.431 4.891 4.460 0.001 0.000 0.326 57 C C 1.408 176.228 174.990 -0.283 0.000 1.201 57 C CA -0.598 58.294 59.018 -0.210 0.000 1.410 57 C CB 0.299 27.958 27.740 -0.136 0.000 2.070 57 C HN 0.397 nan 8.230 nan 0.000 0.445 58 H N 1.565 120.593 119.070 -0.070 0.000 2.529 58 H HA -0.016 4.540 4.556 0.001 0.000 0.277 58 H C 0.907 176.167 175.328 -0.112 0.000 0.999 58 H CA 1.154 57.155 56.048 -0.078 0.000 1.256 58 H CB 0.292 30.021 29.762 -0.054 0.000 1.402 58 H HN 0.725 nan 8.280 nan 0.000 0.566 59 D N 0.327 120.700 120.400 -0.045 0.000 2.358 59 D HA 0.273 4.914 4.640 0.001 0.000 0.224 59 D C -0.266 175.889 176.300 -0.242 0.000 1.123 59 D CA -0.123 53.805 54.000 -0.120 0.000 0.833 59 D CB 0.177 40.932 40.800 -0.076 0.000 0.946 59 D HN 0.296 nan 8.370 nan 0.000 0.505 60 A N -0.445 122.206 122.820 -0.282 0.000 2.572 60 A HA 0.558 4.879 4.320 0.001 0.000 0.295 60 A C -0.882 176.491 177.584 -0.352 0.000 1.072 60 A CA -0.748 51.053 52.037 -0.393 0.000 0.691 60 A CB 0.607 19.454 19.000 -0.255 0.000 1.291 60 A HN 0.013 nan 8.150 nan 0.000 0.404 61 F N 0.167 120.037 119.950 -0.133 0.000 2.490 61 F HA 0.305 4.833 4.527 0.001 0.000 0.336 61 F C 1.441 177.089 175.800 -0.254 0.000 1.178 61 F CA -0.577 57.320 58.000 -0.172 0.000 1.301 61 F CB 0.256 39.164 39.000 -0.153 0.000 1.175 61 F HN 0.576 nan 8.300 nan 0.000 0.593 62 C N 2.648 121.884 119.300 -0.106 0.000 2.590 62 C HA 0.385 4.845 4.460 0.001 0.000 0.411 62 C C 1.266 176.009 174.990 -0.412 0.000 1.420 62 C CA 0.960 59.747 59.018 -0.384 0.000 1.643 62 C CB -1.465 25.887 27.740 -0.647 0.000 2.528 62 C HN 1.162 nan 8.230 nan 0.000 0.606 63 G N 4.221 112.730 108.800 -0.486 0.000 2.141 63 G HA2 0.047 4.008 3.960 0.001 0.000 0.242 63 G HA3 0.047 4.008 3.960 0.001 0.000 0.242 63 G C 0.104 174.873 174.900 -0.218 0.000 0.982 63 G CA 0.252 45.061 45.100 -0.485 0.000 0.662 63 G HN 1.583 nan 8.290 nan 0.000 0.527 64 A N -0.615 122.067 122.820 -0.229 0.000 2.286 64 A HA 0.838 5.159 4.320 0.001 0.000 0.286 64 A C 0.164 177.708 177.584 -0.067 0.000 1.097 64 A CA -0.200 51.783 52.037 -0.091 0.000 0.821 64 A CB 1.118 20.059 19.000 -0.098 0.000 1.076 64 A HN 1.487 nan 8.150 nan 0.000 0.490 65 L N 2.409 123.603 121.223 -0.047 0.000 2.292 65 L HA 0.626 4.966 4.340 0.001 0.000 0.284 65 L C -0.013 176.823 176.870 -0.056 0.000 1.065 65 L CA 0.076 54.938 54.840 0.037 0.000 0.806 65 L CB 1.239 43.285 42.059 -0.021 0.000 1.175 65 L HN 0.826 nan 8.230 nan 0.000 0.431 66 V N 3.115 123.015 119.914 -0.024 0.000 3.156 66 V HA 0.768 4.889 4.120 0.001 0.000 0.311 66 V C -0.499 175.564 176.094 -0.053 0.000 1.208 66 V CA -0.779 61.479 62.300 -0.070 0.000 1.063 66 V CB 1.897 33.676 31.823 -0.073 0.000 1.098 66 V HN 1.052 nan 8.190 nan 0.000 0.452 67 M N 0.161 119.710 119.600 -0.085 0.000 2.622 67 M HA 0.743 5.224 4.480 0.001 0.000 0.276 67 M C -1.645 174.613 176.300 -0.070 0.000 1.265 67 M CA -0.807 54.444 55.300 -0.083 0.000 0.850 67 M CB 2.680 35.202 32.600 -0.130 0.000 1.720 67 M HN 0.624 nan 8.290 nan 0.000 0.465 68 K N 1.543 121.907 120.400 -0.060 0.000 2.324 68 K HA 0.728 5.049 4.320 0.001 0.000 0.253 68 K C -1.578 174.994 176.600 -0.047 0.000 0.932 68 K CA -0.520 55.740 56.287 -0.045 0.000 0.799 68 K CB 2.838 35.318 32.500 -0.033 0.000 1.154 68 K HN 0.653 nan 8.250 nan 0.000 0.425 69 I N 2.800 123.351 120.570 -0.033 0.000 2.354 69 I HA 0.233 4.403 4.170 0.001 0.000 0.286 69 I C 0.961 177.079 176.117 0.002 0.000 1.007 69 I CA 0.002 61.292 61.300 -0.017 0.000 1.167 69 I CB 1.175 39.154 38.000 -0.036 0.000 1.320 69 I HN 0.978 nan 8.210 nan 0.000 0.458 70 G N 6.245 115.049 108.800 0.006 0.000 2.620 70 G HA2 -0.382 3.578 3.960 0.001 0.000 0.315 70 G HA3 -0.382 3.578 3.960 0.001 0.000 0.315 70 G C 0.307 175.205 174.900 -0.004 0.000 1.179 70 G CA 0.454 45.558 45.100 0.006 0.000 0.971 70 G HN 0.620 nan 8.290 nan 0.000 0.544 71 N N 0.878 119.578 118.700 0.000 0.000 2.990 71 N HA 0.570 5.311 4.740 0.001 0.000 0.288 71 N C -0.048 175.461 175.510 -0.001 0.000 1.624 71 N CA 0.434 53.483 53.050 -0.003 0.000 0.961 71 N CB 0.897 39.383 38.487 -0.002 0.000 1.259 71 N HN 0.513 nan 8.380 nan 0.000 0.489 72 S N -0.962 114.735 115.700 -0.004 0.000 2.634 72 S HA 0.530 5.001 4.470 0.001 0.000 0.261 72 S C 0.959 175.558 174.600 -0.002 0.000 1.271 72 S CA -0.492 57.706 58.200 -0.003 0.000 0.985 72 S CB 0.533 63.728 63.200 -0.008 0.000 0.968 72 S HN 0.500 nan 8.310 nan 0.000 0.568 73 G N 0.798 109.599 108.800 0.002 0.000 2.651 73 G HA2 0.375 4.336 3.960 0.001 0.000 0.260 73 G HA3 0.375 4.336 3.960 0.001 0.000 0.260 73 G C -0.012 174.886 174.900 -0.004 0.000 1.216 73 G CA -0.496 44.606 45.100 0.004 0.000 0.913 73 G HN 0.773 nan 8.290 nan 0.000 0.535 74 T N -1.751 112.798 114.554 -0.008 0.000 2.916 74 T HA 0.420 4.771 4.350 0.001 0.000 0.303 74 T C 0.058 174.740 174.700 -0.030 0.000 1.025 74 T CA -0.036 62.049 62.100 -0.025 0.000 1.142 74 T CB 0.610 69.458 68.868 -0.034 0.000 0.947 74 T HN 0.276 nan 8.240 nan 0.000 0.544 75 I N 4.320 124.858 120.570 -0.053 0.000 2.465 75 I HA 0.378 4.549 4.170 0.001 0.000 0.291 75 I C -2.394 173.647 176.117 -0.126 0.000 1.014 75 I CA -3.036 58.225 61.300 -0.065 0.000 1.093 75 I CB 2.501 40.468 38.000 -0.054 0.000 1.267 75 I HN 0.450 nan 8.210 nan 0.000 0.431 76 P HA 0.106 nan 4.420 nan 0.000 0.271 76 P C 0.205 177.362 177.300 -0.238 0.000 1.216 76 P CA -0.051 62.948 63.100 -0.169 0.000 0.776 76 P CB 1.248 32.852 31.700 -0.160 0.000 0.881 77 V N 1.002 120.785 119.914 -0.218 0.000 3.090 77 V HA 0.028 4.148 4.120 0.001 0.000 0.237 77 V C 0.908 176.880 176.094 -0.204 0.000 1.209 77 V CA 0.421 62.572 62.300 -0.248 0.000 1.209 77 V CB -0.825 30.874 31.823 -0.207 0.000 0.971 77 V HN 0.631 nan 8.190 nan 0.000 0.477 78 N N 0.738 119.327 118.700 -0.185 0.000 1.175 78 N HA -0.284 4.456 4.740 0.001 0.000 0.114 78 N C 1.382 176.765 175.510 -0.211 0.000 0.804 78 N CA 2.504 55.445 53.050 -0.182 0.000 0.858 78 N CB -1.388 37.021 38.487 -0.131 0.000 1.032 78 N HN 0.543 nan 8.380 nan 0.000 0.617 79 T N -1.508 112.945 114.554 -0.167 0.000 3.025 79 T HA 0.349 4.699 4.350 0.001 0.000 0.270 79 T C 1.100 175.730 174.700 -0.118 0.000 1.126 79 T CA 1.534 63.539 62.100 -0.158 0.000 1.105 79 T CB -0.491 68.311 68.868 -0.110 0.000 0.884 79 T HN 1.288 nan 8.240 nan 0.000 0.522 80 G N 0.075 108.806 108.800 -0.116 0.000 2.361 80 G HA2 0.345 4.306 3.960 0.001 0.000 0.331 80 G HA3 0.345 4.306 3.960 0.001 0.000 0.331 80 G C -2.089 172.755 174.900 -0.093 0.000 1.324 80 G CA -1.128 43.919 45.100 -0.089 0.000 0.984 80 G HN 0.395 nan 8.290 nan 0.000 0.586 81 L N -0.017 121.156 121.223 -0.082 0.000 2.376 81 L HA 0.621 4.961 4.340 0.001 0.000 0.275 81 L C -0.897 176.045 176.870 0.120 0.000 0.987 81 L CA -0.684 54.114 54.840 -0.070 0.000 0.828 81 L CB 2.148 43.980 42.059 -0.378 0.000 1.249 81 L HN 0.555 nan 8.230 nan 0.000 0.409 82 F N 4.168 124.154 119.950 0.060 0.000 2.361 82 F HA 0.447 4.975 4.527 0.002 0.000 0.364 82 F C 0.787 176.673 175.800 0.143 0.000 1.120 82 F CA -0.467 57.584 58.000 0.084 0.000 1.102 82 F CB 0.326 39.360 39.000 0.057 0.000 1.183 82 F HN 0.487 nan 8.300 nan 0.000 0.476 83 R N 3.830 124.121 120.500 -0.348 0.000 3.188 83 R HA -0.272 4.069 4.340 0.001 0.000 0.247 83 R C -1.487 174.850 176.300 0.063 0.000 0.918 83 R CA 0.829 56.780 56.100 -0.248 0.000 0.629 83 R CB -1.442 28.547 30.300 -0.518 0.000 1.087 83 R HN 0.743 nan 8.270 nan 0.000 0.462 84 W N 1.154 122.432 121.300 -0.038 0.000 2.573 84 W HA 0.546 5.206 4.660 0.001 0.000 0.326 84 W C -0.649 175.904 176.519 0.057 0.000 1.049 84 W CA -0.730 56.625 57.345 0.016 0.000 1.220 84 W CB 1.210 30.681 29.460 0.018 0.000 1.373 84 W HN -0.048 nan 8.180 nan 0.000 0.507 85 V N 6.282 125.875 119.914 -0.535 0.000 2.513 85 V HA 0.662 4.783 4.120 0.001 0.000 0.299 85 V C 0.624 175.972 176.094 -1.243 0.000 1.035 85 V CA -1.031 60.958 62.300 -0.518 0.000 0.889 85 V CB 0.731 32.407 31.823 -0.245 0.000 0.988 85 V HN 0.799 nan 8.190 nan 0.000 0.440 86 A N 6.583 128.812 122.820 -0.986 0.000 2.366 86 A HA 0.616 4.937 4.320 0.001 0.000 0.250 86 A C -2.058 175.206 177.584 -0.533 0.000 1.099 86 A CA -0.660 50.742 52.037 -1.059 0.000 0.794 86 A CB -0.533 17.942 19.000 -0.876 0.000 1.056 86 A HN 0.733 nan 8.150 nan 0.000 0.499 87 P HA 0.160 nan 4.420 nan 0.000 0.275 87 P C -0.432 176.804 177.300 -0.106 0.000 1.270 87 P CA -0.595 62.409 63.100 -0.160 0.000 0.791 87 P CB 0.261 31.920 31.700 -0.069 0.000 1.089 88 N N 1.227 119.887 118.700 -0.066 0.000 2.483 88 N HA 0.049 4.790 4.740 0.001 0.000 0.264 88 N C 0.062 175.561 175.510 -0.019 0.000 1.197 88 N CA 0.570 53.597 53.050 -0.039 0.000 0.927 88 N CB -0.575 37.893 38.487 -0.031 0.000 1.065 88 N HN 0.300 nan 8.380 nan 0.000 0.461 89 N N 0.047 118.746 118.700 -0.001 0.000 2.878 89 N HA -0.177 4.563 4.740 0.001 0.000 0.247 89 N C -1.339 174.185 175.510 0.023 0.000 1.021 89 N CA 0.467 53.524 53.050 0.013 0.000 0.873 89 N CB -1.285 37.205 38.487 0.004 0.000 1.128 89 N HN 0.205 nan 8.380 nan 0.000 0.571 90 V N 0.941 120.867 119.914 0.020 0.000 2.408 90 V HA 0.377 4.497 4.120 0.001 0.000 0.267 90 V C 0.453 176.605 176.094 0.097 0.000 1.047 90 V CA 0.172 62.478 62.300 0.010 0.000 0.937 90 V CB 1.502 33.288 31.823 -0.062 0.000 0.999 90 V HN 0.171 nan 8.190 nan 0.000 0.472 91 Q N 2.690 122.551 119.800 0.102 0.000 2.353 91 Q HA 0.652 4.992 4.340 0.001 0.000 0.275 91 Q C -0.284 175.780 176.000 0.105 0.000 1.029 91 Q CA 0.113 56.010 55.803 0.156 0.000 0.848 91 Q CB 2.533 31.328 28.738 0.095 0.000 1.390 91 Q HN 1.058 nan 8.270 nan 0.000 0.401 92 G N 0.726 109.597 108.800 0.119 0.000 2.353 92 G HA2 0.263 4.224 3.960 0.001 0.000 0.615 92 G HA3 0.263 4.224 3.960 0.001 0.000 0.615 92 G C -1.119 173.818 174.900 0.061 0.000 1.280 92 G CA -0.527 44.613 45.100 0.066 0.000 1.000 92 G HN 0.856 nan 8.290 nan 0.000 0.516 93 A N -0.349 122.482 122.820 0.017 0.000 2.540 93 A HA 0.474 4.794 4.320 0.001 0.000 0.239 93 A C 0.690 178.253 177.584 -0.035 0.000 1.061 93 A CA 0.229 52.255 52.037 -0.017 0.000 0.758 93 A CB -0.164 18.811 19.000 -0.041 0.000 0.991 93 A HN 1.215 nan 8.150 nan 0.000 0.502 94 I N 2.560 123.087 120.570 -0.072 0.000 2.396 94 I HA 0.223 4.393 4.170 0.001 0.000 0.289 94 I C 0.635 176.643 176.117 -0.181 0.000 1.056 94 I CA 0.425 61.657 61.300 -0.113 0.000 1.365 94 I CB 0.176 38.095 38.000 -0.136 0.000 1.407 94 I HN 0.519 nan 8.210 nan 0.000 0.509 95 T N 7.679 122.154 114.554 -0.132 0.000 2.786 95 T HA 0.581 4.931 4.350 0.001 0.000 0.283 95 T C 0.128 174.770 174.700 -0.098 0.000 0.992 95 T CA -0.505 61.520 62.100 -0.125 0.000 0.954 95 T CB 1.056 69.877 68.868 -0.079 0.000 0.934 95 T HN 0.243 nan 8.240 nan 0.000 0.440 96 L N 4.625 125.792 121.223 -0.093 0.000 2.307 96 L HA 0.674 5.015 4.340 0.001 0.000 0.282 96 L C -0.460 176.443 176.870 0.056 0.000 1.051 96 L CA -0.726 54.104 54.840 -0.016 0.000 0.804 96 L CB 0.909 42.976 42.059 0.012 0.000 1.197 96 L HN 0.540 nan 8.230 nan 0.000 0.431 97 I N 1.678 122.308 120.570 0.100 0.000 2.722 97 I HA 0.239 4.410 4.170 0.001 0.000 0.295 97 I C -1.053 175.221 176.117 0.262 0.000 1.161 97 I CA -0.777 60.617 61.300 0.157 0.000 1.032 97 I CB 2.028 40.085 38.000 0.095 0.000 1.244 97 I HN 0.304 nan 8.210 nan 0.000 0.421 98 Y N 4.105 124.540 120.300 0.226 0.000 2.425 98 Y HA 0.201 4.751 4.550 0.001 0.000 0.331 98 Y C 0.413 176.447 175.900 0.223 0.000 1.157 98 Y CA 0.083 58.333 58.100 0.249 0.000 1.372 98 Y CB 0.618 39.219 38.460 0.234 0.000 1.253 98 Y HN 0.532 nan 8.280 nan 0.000 0.536 99 N N 4.860 123.373 118.700 -0.312 0.000 2.469 99 N HA 0.150 4.891 4.740 0.001 0.000 0.239 99 N C -1.487 173.791 175.510 -0.386 0.000 1.053 99 N CA 0.043 52.940 53.050 -0.255 0.000 0.937 99 N CB 0.064 38.403 38.487 -0.247 0.000 1.163 99 N HN 0.687 nan 8.380 nan 0.000 0.509 100 D N 1.024 121.267 120.400 -0.261 0.000 2.652 100 D HA 0.363 5.004 4.640 0.001 0.000 0.285 100 D C -0.823 175.373 176.300 -0.173 0.000 1.173 100 D CA -0.505 53.276 54.000 -0.363 0.000 0.981 100 D CB 1.864 42.184 40.800 -0.799 0.000 1.440 100 D HN 0.042 nan 8.370 nan 0.000 0.485 101 V N 2.345 122.178 119.914 -0.135 0.000 2.637 101 V HA 0.246 4.367 4.120 0.001 0.000 0.296 101 V C -1.905 174.269 176.094 0.134 0.000 1.046 101 V CA -1.041 61.255 62.300 -0.007 0.000 1.066 101 V CB 0.919 32.738 31.823 -0.007 0.000 0.968 101 V HN 0.467 nan 8.190 nan 0.000 0.483 102 P HA 0.147 nan 4.420 nan 0.000 0.264 102 P C 0.947 178.357 177.300 0.183 0.000 1.183 102 P CA 1.525 64.756 63.100 0.219 0.000 0.763 102 P CB 0.445 32.215 31.700 0.117 0.000 0.807 103 G N 2.180 111.107 108.800 0.213 0.000 2.199 103 G HA2 -0.259 3.701 3.960 0.001 0.000 0.254 103 G HA3 -0.259 3.701 3.960 0.001 0.000 0.254 103 G C 0.610 175.613 174.900 0.172 0.000 0.982 103 G CA 0.540 45.731 45.100 0.153 0.000 0.632 103 G HN 0.740 nan 8.290 nan 0.000 0.529 104 T N -3.054 111.633 114.554 0.222 0.000 3.228 104 T HA 0.469 4.820 4.350 0.001 0.000 0.278 104 T C 1.254 176.021 174.700 0.112 0.000 1.014 104 T CA 0.311 62.490 62.100 0.130 0.000 0.904 104 T CB -0.091 68.816 68.868 0.065 0.000 1.110 104 T HN 0.229 nan 8.240 nan 0.000 0.541 105 Y N 1.383 121.726 120.300 0.072 0.000 2.544 105 Y HA 0.316 4.867 4.550 0.001 0.000 0.286 105 Y C 2.496 178.423 175.900 0.046 0.000 1.141 105 Y CA 0.315 58.460 58.100 0.076 0.000 1.299 105 Y CB -0.410 38.090 38.460 0.067 0.000 1.030 105 Y HN 0.459 nan 8.280 nan 0.000 0.543 106 G N 0.968 109.868 108.800 0.167 0.000 2.442 106 G HA2 -0.313 3.648 3.960 0.001 0.000 0.219 106 G HA3 -0.313 3.648 3.960 0.001 0.000 0.219 106 G C 1.416 176.354 174.900 0.063 0.000 1.141 106 G CA 1.272 46.432 45.100 0.100 0.000 0.763 106 G HN 0.481 nan 8.290 nan 0.000 0.554 107 N N 0.537 119.270 118.700 0.055 0.000 2.235 107 N HA 0.046 4.787 4.740 0.001 0.000 0.209 107 N C -0.179 175.335 175.510 0.008 0.000 1.122 107 N CA -0.386 52.680 53.050 0.028 0.000 0.845 107 N CB -0.329 38.176 38.487 0.030 0.000 1.004 107 N HN 0.051 nan 8.380 nan 0.000 0.499 108 N N 0.791 119.495 118.700 0.006 0.000 2.444 108 N HA 0.217 4.958 4.740 0.001 0.000 0.255 108 N C -0.045 175.414 175.510 -0.086 0.000 1.255 108 N CA 0.010 53.031 53.050 -0.048 0.000 0.933 108 N CB 1.089 39.514 38.487 -0.104 0.000 1.143 108 N HN 0.420 nan 8.380 nan 0.000 0.453 109 S N -1.811 113.810 115.700 -0.131 0.000 2.671 109 S HA 0.898 5.369 4.470 0.001 0.000 0.277 109 S C 0.074 174.564 174.600 -0.184 0.000 1.165 109 S CA -0.308 57.814 58.200 -0.130 0.000 0.822 109 S CB 1.609 64.763 63.200 -0.078 0.000 1.150 109 S HN 0.958 nan 8.310 nan 0.000 0.479 110 G N 0.199 108.910 108.800 -0.148 0.000 2.685 110 G HA2 0.393 4.353 3.960 0.001 0.000 0.387 110 G HA3 0.393 4.353 3.960 0.001 0.000 0.387 110 G C -0.402 174.338 174.900 -0.267 0.000 1.324 110 G CA 0.044 45.053 45.100 -0.152 0.000 0.878 110 G HN 2.455 nan 8.290 nan 0.000 0.527 111 S N -1.667 113.855 115.700 -0.297 0.000 2.597 111 S HA 0.722 5.192 4.470 0.001 0.000 0.274 111 S C -1.280 173.155 174.600 -0.276 0.000 1.132 111 S CA -0.896 57.108 58.200 -0.327 0.000 0.835 111 S CB 1.578 64.709 63.200 -0.115 0.000 1.092 111 S HN 1.529 nan 8.310 nan 0.000 0.457 112 F N 1.108 121.105 119.950 0.079 0.000 2.450 112 F HA 0.711 5.238 4.527 0.001 0.000 0.332 112 F C 0.848 176.681 175.800 0.056 0.000 1.093 112 F CA -0.979 57.058 58.000 0.062 0.000 1.003 112 F CB 2.022 41.075 39.000 0.089 0.000 1.151 112 F HN 0.623 nan 8.300 nan 0.000 0.474 113 S N 1.752 117.586 115.700 0.224 0.000 2.475 113 S HA 0.656 5.126 4.470 0.001 0.000 0.281 113 S C -0.599 174.067 174.600 0.109 0.000 1.198 113 S CA -0.527 57.739 58.200 0.110 0.000 1.063 113 S CB 0.732 63.964 63.200 0.053 0.000 0.972 113 S HN 0.335 nan 8.310 nan 0.000 0.486 114 V N 5.072 125.050 119.914 0.106 0.000 2.656 114 V HA 0.502 4.623 4.120 0.001 0.000 0.307 114 V C -0.368 175.799 176.094 0.122 0.000 1.051 114 V CA -1.017 61.387 62.300 0.172 0.000 0.893 114 V CB 2.070 34.097 31.823 0.340 0.000 0.999 114 V HN 0.729 nan 8.190 nan 0.000 0.426 115 N N 3.834 122.609 118.700 0.125 0.000 2.342 115 N HA 0.706 5.446 4.740 0.001 0.000 0.293 115 N C -1.285 174.339 175.510 0.190 0.000 1.026 115 N CA -0.333 52.788 53.050 0.118 0.000 0.857 115 N CB 2.668 41.185 38.487 0.050 0.000 1.256 115 N HN 0.566 nan 8.380 nan 0.000 0.484 116 I N 0.686 121.412 120.570 0.261 0.000 2.499 116 I HA 0.513 4.684 4.170 0.001 0.000 0.288 116 I C 0.329 176.550 176.117 0.174 0.000 1.048 116 I CA -0.798 60.630 61.300 0.214 0.000 1.062 116 I CB 2.307 40.446 38.000 0.233 0.000 1.238 116 I HN 0.394 nan 8.210 nan 0.000 0.426 117 G N 4.347 113.217 108.800 0.118 0.000 2.619 117 G HA2 0.592 4.553 3.960 0.001 0.000 0.296 117 G HA3 0.592 4.553 3.960 0.001 0.000 0.296 117 G C -1.432 173.511 174.900 0.073 0.000 1.334 117 G CA -0.735 44.419 45.100 0.090 0.000 0.934 117 G HN 0.439 nan 8.290 nan 0.000 0.476 118 K N 0.797 121.228 120.400 0.052 0.000 2.143 118 K HA 0.408 4.729 4.320 0.001 0.000 0.272 118 K C -0.761 175.843 176.600 0.006 0.000 1.001 118 K CA -0.631 55.673 56.287 0.028 0.000 0.915 118 K CB 1.324 33.827 32.500 0.005 0.000 1.047 118 K HN 0.446 nan 8.250 nan 0.000 0.458 119 D N 1.133 121.529 120.400 -0.007 0.000 2.569 119 D HA 0.061 4.701 4.640 0.001 0.000 0.266 119 D C -0.324 175.957 176.300 -0.032 0.000 1.164 119 D CA -0.569 53.414 54.000 -0.029 0.000 1.071 119 D CB 0.727 41.491 40.800 -0.060 0.000 1.183 119 D HN 0.349 nan 8.370 nan 0.000 0.613 120 Q N 0.250 120.028 119.800 -0.036 0.000 2.313 120 Q HA 0.349 4.689 4.340 0.001 0.000 0.266 120 Q C -0.691 175.289 176.000 -0.034 0.000 0.989 120 Q CA 0.092 55.877 55.803 -0.030 0.000 0.890 120 Q CB 0.408 29.131 28.738 -0.025 0.000 1.200 120 Q HN 0.538 nan 8.270 nan 0.000 0.396 121 S N 0.000 115.680 115.700 -0.033 0.000 2.498 121 S HA 0.000 4.471 4.470 0.001 0.000 0.327 121 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 121 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517