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 1f7d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKVVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.148 0.000 1.302 2 I N 6.206 126.739 120.570 -0.062 0.000 2.533 2 I HA 0.348 4.520 4.170 0.004 0.000 0.284 2 I C 0.164 176.240 176.117 -0.069 0.000 1.109 2 I CA -0.070 61.196 61.300 -0.055 0.000 1.412 2 I CB -0.129 37.848 38.000 -0.039 0.000 1.396 2 I HN 0.701 nan 8.210 nan 0.000 0.543 3 I N 2.589 123.118 120.570 -0.068 0.000 2.892 3 I HA 0.693 4.865 4.170 0.004 0.000 0.306 3 I C -0.526 175.561 176.117 -0.050 0.000 1.078 3 I CA -0.796 60.462 61.300 -0.070 0.000 1.032 3 I CB 2.576 40.522 38.000 -0.090 0.000 1.229 3 I HN 0.561 nan 8.210 nan 0.000 0.435 4 E N 2.946 123.120 120.200 -0.044 0.000 2.283 4 E HA 0.643 4.995 4.350 0.004 0.000 0.258 4 E C -0.646 175.938 176.600 -0.027 0.000 0.893 4 E CA -0.538 55.841 56.400 -0.034 0.000 0.798 4 E CB 1.668 31.347 29.700 -0.035 0.000 1.242 4 E HN 1.203 nan 8.360 nan 0.000 0.414 5 G N 3.211 111.997 108.800 -0.022 0.000 2.340 5 G HA2 -0.117 3.846 3.960 0.004 0.000 0.527 5 G HA3 -0.117 3.846 3.960 0.004 0.000 0.527 5 G C -0.582 174.311 174.900 -0.011 0.000 1.381 5 G CA -0.489 44.603 45.100 -0.014 0.000 1.001 5 G HN 0.531 nan 8.290 nan 0.000 0.626 6 D N -0.859 119.538 120.400 -0.004 0.000 2.402 6 D HA 0.379 5.021 4.640 0.004 0.000 0.216 6 D C 1.579 177.882 176.300 0.004 0.000 1.128 6 D CA 1.029 55.029 54.000 -0.001 0.000 0.833 6 D CB 0.017 40.819 40.800 0.002 0.000 0.971 6 D HN 0.834 nan 8.370 nan 0.000 0.503 7 G N 0.509 109.311 108.800 0.005 0.000 3.993 7 G HA2 0.326 4.288 3.960 0.004 0.000 0.294 7 G HA3 0.326 4.288 3.960 0.004 0.000 0.294 7 G C -0.112 174.796 174.900 0.014 0.000 1.043 7 G CA -0.237 44.870 45.100 0.012 0.000 0.839 7 G HN 0.271 nan 8.290 nan 0.000 0.516 8 I N 0.419 120.993 120.570 0.007 0.000 2.656 8 I HA 0.537 4.709 4.170 0.004 0.000 0.292 8 I C -1.405 174.726 176.117 0.024 0.000 1.144 8 I CA -1.145 60.162 61.300 0.012 0.000 1.038 8 I CB 2.267 40.248 38.000 -0.032 0.000 1.244 8 I HN -0.202 nan 8.210 nan 0.000 0.420 9 L N 5.966 127.231 121.223 0.069 0.000 2.325 9 L HA 0.475 4.818 4.340 0.004 0.000 0.278 9 L C -0.207 176.760 176.870 0.162 0.000 1.023 9 L CA -0.933 53.956 54.840 0.081 0.000 0.811 9 L CB 1.402 43.500 42.059 0.064 0.000 1.249 9 L HN 0.535 nan 8.230 nan 0.000 0.431 10 D N 2.649 123.127 120.400 0.129 0.000 2.478 10 D HA 0.040 4.682 4.640 0.004 0.000 0.234 10 D C -0.164 176.212 176.300 0.127 0.000 1.154 10 D CA 0.623 54.727 54.000 0.173 0.000 0.874 10 D CB 1.006 41.858 40.800 0.087 0.000 1.198 10 D HN 0.455 nan 8.370 nan 0.000 0.455 11 K N 0.980 121.424 120.400 0.074 0.000 2.221 11 K HA 0.579 4.901 4.320 0.004 0.000 0.243 11 K C -0.284 176.268 176.600 -0.081 0.000 0.968 11 K CA -0.950 55.281 56.287 -0.094 0.000 0.846 11 K CB 1.769 34.043 32.500 -0.377 0.000 1.141 11 K HN 0.090 nan 8.250 nan 0.000 0.434 12 R N 0.454 120.904 120.500 -0.083 0.000 2.643 12 R HA 0.009 4.351 4.340 0.004 0.000 0.270 12 R C 1.093 177.339 176.300 -0.090 0.000 1.061 12 R CA 0.443 56.503 56.100 -0.066 0.000 1.107 12 R CB 0.539 30.806 30.300 -0.054 0.000 0.999 12 R HN 0.932 nan 8.270 nan 0.000 0.460 13 S N 1.102 116.763 115.700 -0.065 0.000 2.440 13 S HA -0.207 4.265 4.470 0.004 0.000 0.238 13 S C 1.015 175.571 174.600 -0.074 0.000 1.010 13 S CA 1.443 59.602 58.200 -0.070 0.000 0.972 13 S CB -0.383 62.791 63.200 -0.045 0.000 0.774 13 S HN 0.809 nan 8.310 nan 0.000 0.501 14 E N 0.782 120.942 120.200 -0.065 0.000 2.465 14 E HA 0.202 4.554 4.350 0.004 0.000 0.191 14 E C -0.701 175.855 176.600 -0.074 0.000 1.053 14 E CA -0.256 56.108 56.400 -0.060 0.000 0.869 14 E CB -0.010 29.664 29.700 -0.043 0.000 0.977 14 E HN 0.302 nan 8.360 nan 0.000 0.483 15 D N 0.484 120.823 120.400 -0.102 0.000 2.198 15 D HA 0.297 4.939 4.640 0.004 0.000 0.247 15 D C 0.493 176.694 176.300 -0.165 0.000 1.010 15 D CA -0.344 53.584 54.000 -0.120 0.000 0.880 15 D CB 1.832 42.558 40.800 -0.122 0.000 1.209 15 D HN 0.077 nan 8.370 nan 0.000 0.451 16 A N 1.410 124.144 122.820 -0.143 0.000 1.929 16 A HA 0.307 4.629 4.320 0.004 0.000 0.216 16 A C 1.059 178.504 177.584 -0.231 0.000 1.176 16 A CA 1.317 53.262 52.037 -0.154 0.000 0.628 16 A CB -0.169 18.769 19.000 -0.103 0.000 0.816 16 A HN 0.495 nan 8.150 nan 0.000 0.444 17 G N -2.563 106.091 108.800 -0.243 0.000 2.605 17 G HA2 0.537 4.499 3.960 0.004 0.000 0.296 17 G HA3 0.537 4.499 3.960 0.004 0.000 0.296 17 G C -1.277 173.425 174.900 -0.330 0.000 1.304 17 G CA -0.674 44.279 45.100 -0.246 0.000 0.941 17 G HN 0.113 nan 8.290 nan 0.000 0.475 18 Y N 0.612 120.887 120.300 -0.041 0.000 2.313 18 Y HA 0.255 4.807 4.550 0.003 0.000 0.332 18 Y C 0.559 176.446 175.900 -0.021 0.000 1.071 18 Y CA -0.689 57.393 58.100 -0.031 0.000 1.169 18 Y CB 1.109 39.550 38.460 -0.031 0.000 1.192 18 Y HN 0.283 nan 8.280 nan 0.000 0.487 19 D N 3.460 123.927 120.400 0.111 0.000 2.455 19 D HA 0.148 4.790 4.640 0.004 0.000 0.241 19 D C -0.478 175.868 176.300 0.076 0.000 1.138 19 D CA 0.404 54.445 54.000 0.069 0.000 0.877 19 D CB 0.876 41.701 40.800 0.042 0.000 1.187 19 D HN 0.431 nan 8.370 nan 0.000 0.451 20 L N 2.753 124.009 121.223 0.055 0.000 2.317 20 L HA 0.349 4.691 4.340 0.004 0.000 0.281 20 L C -0.464 176.426 176.870 0.032 0.000 1.024 20 L CA -0.950 53.916 54.840 0.044 0.000 0.810 20 L CB 1.201 43.286 42.059 0.043 0.000 1.240 20 L HN 0.049 nan 8.230 nan 0.000 0.427 21 L N 2.264 123.504 121.223 0.028 0.000 2.334 21 L HA 0.613 4.955 4.340 0.004 0.000 0.273 21 L C 0.285 177.169 176.870 0.023 0.000 1.013 21 L CA -0.489 54.364 54.840 0.023 0.000 0.816 21 L CB 1.668 43.739 42.059 0.020 0.000 1.278 21 L HN 0.640 nan 8.230 nan 0.000 0.431 22 A N 1.768 124.601 122.820 0.021 0.000 2.454 22 A HA 0.509 4.831 4.320 0.004 0.000 0.260 22 A C 1.002 178.599 177.584 0.023 0.000 1.106 22 A CA 0.397 52.448 52.037 0.023 0.000 0.780 22 A CB 0.164 19.178 19.000 0.024 0.000 1.044 22 A HN 0.946 nan 8.150 nan 0.000 0.498 23 A N 2.684 125.518 122.820 0.024 0.000 2.167 23 A HA 0.223 4.545 4.320 0.004 0.000 0.214 23 A C 0.949 178.546 177.584 0.023 0.000 1.151 23 A CA 1.406 53.456 52.037 0.021 0.000 0.735 23 A CB -0.241 18.772 19.000 0.021 0.000 0.802 23 A HN 0.911 nan 8.150 nan 0.000 0.467 24 K N -0.744 119.673 120.400 0.028 0.000 2.548 24 K HA 0.478 4.801 4.320 0.004 0.000 0.282 24 K C -0.906 175.721 176.600 0.045 0.000 1.006 24 K CA -0.802 55.505 56.287 0.032 0.000 0.892 24 K CB 0.956 33.473 32.500 0.029 0.000 1.499 24 K HN 0.003 nan 8.250 nan 0.000 0.433 25 E N 1.493 121.728 120.200 0.059 0.000 2.384 25 E HA 0.106 4.458 4.350 0.004 0.000 0.266 25 E C -0.699 175.983 176.600 0.137 0.000 1.012 25 E CA -0.375 56.081 56.400 0.094 0.000 0.901 25 E CB 0.548 30.323 29.700 0.125 0.000 0.967 25 E HN 0.366 nan 8.360 nan 0.000 0.435 26 I N 4.729 125.389 120.570 0.151 0.000 2.499 26 I HA 0.218 4.390 4.170 0.004 0.000 0.288 26 I C -0.457 175.787 176.117 0.212 0.000 1.048 26 I CA -0.475 60.925 61.300 0.167 0.000 1.062 26 I CB 1.496 39.543 38.000 0.079 0.000 1.238 26 I HN 0.631 nan 8.210 nan 0.000 0.426 27 H N 6.377 125.451 119.070 0.006 0.000 2.459 27 H HA 0.583 5.140 4.556 0.002 0.000 0.332 27 H C -0.841 174.491 175.328 0.006 0.000 1.094 27 H CA -0.788 55.263 56.048 0.006 0.000 1.224 27 H CB 2.738 32.503 29.762 0.005 0.000 1.449 27 H HN 0.340 nan 8.280 nan 0.000 0.484 28 L N 5.035 126.311 121.223 0.088 0.000 2.377 28 L HA 0.282 4.624 4.340 0.004 0.000 0.270 28 L C -0.210 176.685 176.870 0.041 0.000 0.991 28 L CA -0.398 54.475 54.840 0.055 0.000 0.851 28 L CB 1.536 43.613 42.059 0.031 0.000 1.218 28 L HN 0.377 nan 8.230 nan 0.000 0.420 29 L N 3.886 125.136 121.223 0.045 0.000 2.472 29 L HA 0.271 4.613 4.340 0.004 0.000 0.260 29 L C -1.934 174.949 176.870 0.021 0.000 1.209 29 L CA -1.667 53.192 54.840 0.032 0.000 0.817 29 L CB 0.274 42.352 42.059 0.032 0.000 1.106 29 L HN 0.268 nan 8.230 nan 0.000 0.479 30 P HA -0.005 nan 4.420 nan 0.000 0.262 30 P C 0.596 177.903 177.300 0.012 0.000 1.182 30 P CA 1.070 64.177 63.100 0.011 0.000 0.761 30 P CB 0.546 32.252 31.700 0.009 0.000 0.795 31 G N 1.835 110.642 108.800 0.011 0.000 2.199 31 G HA2 -0.248 3.714 3.960 0.004 0.000 0.254 31 G HA3 -0.248 3.714 3.960 0.004 0.000 0.254 31 G C 0.072 174.979 174.900 0.012 0.000 0.982 31 G CA -0.276 44.830 45.100 0.010 0.000 0.632 31 G HN 0.554 nan 8.290 nan 0.000 0.529 32 E N 0.151 120.360 120.200 0.015 0.000 2.313 32 E HA 0.469 4.821 4.350 0.004 0.000 0.276 32 E C -0.135 176.476 176.600 0.017 0.000 1.031 32 E CA -0.341 56.069 56.400 0.018 0.000 0.857 32 E CB 1.895 31.609 29.700 0.024 0.000 1.040 32 E HN 0.168 nan 8.360 nan 0.000 0.408 33 V N 3.767 123.690 119.914 0.016 0.000 2.417 33 V HA 0.373 4.495 4.120 0.004 0.000 0.291 33 V C -0.162 175.943 176.094 0.017 0.000 1.024 33 V CA -0.695 61.614 62.300 0.015 0.000 0.861 33 V CB 1.308 33.138 31.823 0.011 0.000 0.985 33 V HN 0.586 nan 8.190 nan 0.000 0.436 34 K N 2.809 123.220 120.400 0.019 0.000 2.469 34 K HA 0.670 4.992 4.320 0.004 0.000 0.254 34 K C -1.419 175.193 176.600 0.020 0.000 0.939 34 K CA -0.907 55.392 56.287 0.021 0.000 0.812 34 K CB 2.958 35.474 32.500 0.027 0.000 1.301 34 K HN 0.391 nan 8.250 nan 0.000 0.433 35 V N 4.033 123.958 119.914 0.020 0.000 2.389 35 V HA 0.219 4.342 4.120 0.004 0.000 0.264 35 V C 0.138 176.248 176.094 0.025 0.000 1.049 35 V CA -0.393 61.920 62.300 0.020 0.000 0.932 35 V CB 0.092 31.927 31.823 0.019 0.000 1.011 35 V HN 0.576 nan 8.190 nan 0.000 0.475 36 I N 8.675 129.261 120.570 0.027 0.000 2.352 36 I HA 0.298 4.470 4.170 0.004 0.000 0.290 36 I C -1.901 174.235 176.117 0.032 0.000 1.036 36 I CA -1.778 59.539 61.300 0.030 0.000 1.336 36 I CB 1.698 39.715 38.000 0.029 0.000 1.407 36 I HN 0.400 nan 8.210 nan 0.000 0.497 37 P HA 0.095 nan 4.420 nan 0.000 0.275 37 P C 0.384 177.704 177.300 0.034 0.000 1.228 37 P CA -0.159 62.962 63.100 0.036 0.000 0.786 37 P CB 1.166 32.885 31.700 0.032 0.000 0.927 38 T N -2.698 111.878 114.554 0.037 0.000 3.001 38 T HA 0.278 4.630 4.350 0.004 0.000 0.251 38 T C 1.337 176.051 174.700 0.025 0.000 1.040 38 T CA 0.659 62.778 62.100 0.031 0.000 0.985 38 T CB -0.700 68.189 68.868 0.035 0.000 1.011 38 T HN 0.618 nan 8.240 nan 0.000 0.509 39 G N 0.927 109.743 108.800 0.025 0.000 2.162 39 G HA2 -0.214 3.748 3.960 0.004 0.000 0.260 39 G HA3 -0.214 3.748 3.960 0.004 0.000 0.260 39 G C 0.007 174.914 174.900 0.010 0.000 0.976 39 G CA 0.133 45.243 45.100 0.016 0.000 0.655 39 G HN 0.751 nan 8.290 nan 0.000 0.533 40 V N 0.552 120.477 119.914 0.017 0.000 2.483 40 V HA 0.623 4.745 4.120 0.004 0.000 0.295 40 V C 0.332 176.431 176.094 0.007 0.000 1.035 40 V CA -0.595 61.708 62.300 0.006 0.000 0.896 40 V CB 1.790 33.617 31.823 0.007 0.000 0.986 40 V HN 0.312 nan 8.190 nan 0.000 0.447 41 K N 4.534 124.923 120.400 -0.019 0.000 2.267 41 K HA 0.907 5.229 4.320 0.004 0.000 0.246 41 K C -1.290 175.285 176.600 -0.042 0.000 0.954 41 K CA -0.713 55.550 56.287 -0.039 0.000 0.824 41 K CB 2.219 34.678 32.500 -0.069 0.000 1.167 41 K HN 0.539 nan 8.250 nan 0.000 0.431 42 L N -2.217 118.982 121.223 -0.041 0.000 2.600 42 L HA 0.604 4.946 4.340 0.004 0.000 0.257 42 L C -1.061 175.789 176.870 -0.034 0.000 1.048 42 L CA -1.010 53.804 54.840 -0.044 0.000 0.869 42 L CB 1.321 43.348 42.059 -0.054 0.000 1.482 42 L HN 0.499 nan 8.230 nan 0.000 0.408 43 M N 2.294 121.874 119.600 -0.033 0.000 2.060 43 M HA 0.489 4.971 4.480 0.004 0.000 0.342 43 M C -0.977 175.322 176.300 -0.002 0.000 1.031 43 M CA -0.318 54.973 55.300 -0.014 0.000 0.981 43 M CB 1.144 33.733 32.600 -0.019 0.000 1.376 43 M HN 0.499 nan 8.290 nan 0.000 0.397 44 L N 5.324 126.567 121.223 0.033 0.000 2.483 44 L HA 0.173 4.516 4.340 0.004 0.000 0.276 44 L C -1.601 175.310 176.870 0.068 0.000 1.213 44 L CA -1.433 53.438 54.840 0.051 0.000 0.843 44 L CB 0.050 42.176 42.059 0.113 0.000 1.107 44 L HN 0.330 nan 8.230 nan 0.000 0.487 45 P HA 0.048 nan 4.420 nan 0.000 0.271 45 P C -1.048 176.409 177.300 0.261 0.000 1.216 45 P CA -0.453 62.716 63.100 0.115 0.000 0.776 45 P CB 0.472 32.177 31.700 0.009 0.000 0.881 46 K N 1.677 122.193 120.400 0.194 0.000 2.451 46 K HA 0.230 4.553 4.320 0.004 0.000 0.280 46 K C 1.521 178.225 176.600 0.174 0.000 1.020 46 K CA 0.996 57.377 56.287 0.156 0.000 1.008 46 K CB -0.660 31.894 32.500 0.091 0.000 0.917 46 K HN 0.895 nan 8.250 nan 0.000 0.478 47 G N 1.911 110.740 108.800 0.049 0.000 2.176 47 G HA2 -0.248 3.714 3.960 0.004 0.000 0.232 47 G HA3 -0.248 3.714 3.960 0.004 0.000 0.232 47 G C -0.568 174.077 174.900 -0.425 0.000 0.986 47 G CA -0.144 44.842 45.100 -0.189 0.000 0.643 47 G HN 0.491 nan 8.290 nan 0.000 0.522 48 Y N -0.499 119.872 120.300 0.118 0.000 2.605 48 Y HA 0.751 5.303 4.550 0.003 0.000 0.343 48 Y C 0.287 176.325 175.900 0.229 0.000 1.036 48 Y CA -1.133 57.047 58.100 0.133 0.000 1.065 48 Y CB 1.178 39.658 38.460 0.033 0.000 1.288 48 Y HN 0.360 nan 8.280 nan 0.000 0.481 49 W N -0.360 121.058 121.300 0.197 0.000 2.967 49 W HA 0.878 5.539 4.660 0.002 0.000 0.342 49 W C -1.114 175.481 176.519 0.126 0.000 1.162 49 W CA -2.029 55.391 57.345 0.126 0.000 1.085 49 W CB 1.264 30.769 29.460 0.076 0.000 1.460 49 W HN 0.787 nan 8.180 nan 0.000 0.584 50 G N 1.688 110.608 108.800 0.200 0.000 2.478 50 G HA2 0.508 4.470 3.960 0.004 0.000 0.317 50 G HA3 0.508 4.470 3.960 0.004 0.000 0.317 50 G C -2.183 172.718 174.900 0.003 0.000 1.259 50 G CA -0.805 44.277 45.100 -0.029 0.000 0.933 50 G HN 0.424 nan 8.290 nan 0.000 0.478 51 L N 3.767 124.831 121.223 -0.265 0.000 2.257 51 L HA 0.573 4.915 4.340 0.004 0.000 0.290 51 L C -0.202 176.674 176.870 0.010 0.000 1.044 51 L CA -0.724 54.074 54.840 -0.071 0.000 0.810 51 L CB 0.680 42.586 42.059 -0.255 0.000 1.193 51 L HN 0.411 nan 8.230 nan 0.000 0.425 52 I N 6.891 127.505 120.570 0.074 0.000 2.325 52 I HA 0.375 4.547 4.170 0.004 0.000 0.291 52 I C -0.080 176.066 176.117 0.050 0.000 1.019 52 I CA -0.109 61.223 61.300 0.053 0.000 1.302 52 I CB 1.112 39.145 38.000 0.054 0.000 1.401 52 I HN 0.641 nan 8.210 nan 0.000 0.485 53 I N 4.052 124.641 120.570 0.032 0.000 3.095 53 I HA 0.641 4.813 4.170 0.004 0.000 0.310 53 I C 0.246 176.374 176.117 0.019 0.000 1.196 53 I CA -0.606 60.711 61.300 0.028 0.000 0.985 53 I CB 2.210 40.223 38.000 0.021 0.000 1.250 53 I HN 0.557 nan 8.210 nan 0.000 0.446 54 G N 3.001 111.811 108.800 0.017 0.000 2.527 54 G HA2 0.270 4.232 3.960 0.004 0.000 0.248 54 G HA3 0.270 4.232 3.960 0.004 0.000 0.248 54 G C -0.803 174.101 174.900 0.006 0.000 1.231 54 G CA -0.481 44.626 45.100 0.012 0.000 0.838 54 G HN 0.625 nan 8.290 nan 0.000 0.570 55 K N 1.127 121.531 120.400 0.005 0.000 2.218 55 K HA 0.174 4.497 4.320 0.004 0.000 0.276 55 K C 1.278 177.877 176.600 -0.001 0.000 1.022 55 K CA -0.337 55.950 56.287 0.000 0.000 0.946 55 K CB 1.307 33.808 32.500 0.001 0.000 1.000 55 K HN 0.398 nan 8.250 nan 0.000 0.468 56 S N 0.774 116.472 115.700 -0.004 0.000 2.382 56 S HA -0.162 4.310 4.470 0.004 0.000 0.228 56 S C 1.956 176.554 174.600 -0.003 0.000 1.027 56 S CA 1.717 59.915 58.200 -0.003 0.000 0.991 56 S CB -0.135 63.062 63.200 -0.006 0.000 0.823 56 S HN 0.800 nan 8.310 nan 0.000 0.469 57 S N 1.685 117.382 115.700 -0.004 0.000 2.399 57 S HA -0.000 4.472 4.470 0.004 0.000 0.231 57 S C 1.711 176.309 174.600 -0.003 0.000 1.022 57 S CA 0.716 58.914 58.200 -0.004 0.000 0.983 57 S CB -0.445 62.752 63.200 -0.005 0.000 0.803 57 S HN 0.341 nan 8.310 nan 0.000 0.480 58 I N 2.461 123.030 120.570 -0.002 0.000 2.333 58 I HA 0.063 4.236 4.170 0.004 0.000 0.246 58 I C 2.858 178.975 176.117 0.000 0.000 1.106 58 I CA 1.246 62.546 61.300 -0.001 0.000 1.411 58 I CB -2.104 35.897 38.000 0.002 0.000 1.082 58 I HN 0.471 nan 8.210 nan 0.000 0.420 59 G N 1.116 109.917 108.800 0.001 0.000 2.432 59 G HA2 -0.254 3.708 3.960 0.004 0.000 0.219 59 G HA3 -0.254 3.708 3.960 0.004 0.000 0.219 59 G C 1.745 176.645 174.900 0.001 0.000 1.135 59 G CA 1.198 46.300 45.100 0.003 0.000 0.767 59 G HN 0.522 nan 8.290 nan 0.000 0.550 60 S N 0.336 116.035 115.700 -0.001 0.000 2.474 60 S HA 0.023 4.495 4.470 0.004 0.000 0.235 60 S C 1.843 176.441 174.600 -0.002 0.000 0.997 60 S CA 0.968 59.167 58.200 -0.001 0.000 0.949 60 S CB -0.020 63.178 63.200 -0.003 0.000 0.766 60 S HN 0.178 nan 8.310 nan 0.000 0.517 61 K N 1.023 121.422 120.400 -0.003 0.000 2.444 61 K HA 0.279 4.601 4.320 0.004 0.000 0.193 61 K C 1.318 177.916 176.600 -0.002 0.000 1.024 61 K CA 0.506 56.791 56.287 -0.004 0.000 1.077 61 K CB -0.668 31.828 32.500 -0.007 0.000 0.833 61 K HN 0.596 nan 8.250 nan 0.000 0.517 62 G N 1.305 110.105 108.800 -0.000 0.000 2.149 62 G HA2 -0.214 3.748 3.960 0.004 0.000 0.235 62 G HA3 -0.214 3.748 3.960 0.004 0.000 0.235 62 G C -0.536 174.366 174.900 0.003 0.000 1.018 62 G CA -0.314 44.787 45.100 0.001 0.000 0.728 62 G HN 0.094 nan 8.290 nan 0.000 0.508 63 L N 0.594 121.818 121.223 0.003 0.000 2.309 63 L HA 0.793 5.135 4.340 0.004 0.000 0.282 63 L C 0.011 176.886 176.870 0.007 0.000 1.036 63 L CA -0.976 53.867 54.840 0.005 0.000 0.806 63 L CB 1.713 43.774 42.059 0.004 0.000 1.220 63 L HN 0.219 nan 8.230 nan 0.000 0.429 64 D N 0.839 121.245 120.400 0.009 0.000 2.457 64 D HA 0.487 5.129 4.640 0.004 0.000 0.240 64 D C -1.126 175.182 176.300 0.014 0.000 1.041 64 D CA -0.332 53.675 54.000 0.011 0.000 0.861 64 D CB 2.397 43.204 40.800 0.011 0.000 1.394 64 D HN 0.130 nan 8.370 nan 0.000 0.473 65 V N 3.786 123.710 119.914 0.017 0.000 2.406 65 V HA 0.327 4.450 4.120 0.004 0.000 0.272 65 V C 0.308 176.414 176.094 0.020 0.000 1.043 65 V CA -0.469 61.842 62.300 0.020 0.000 0.915 65 V CB 0.756 32.593 31.823 0.024 0.000 0.988 65 V HN 0.411 nan 8.190 nan 0.000 0.466 66 L N 4.166 125.399 121.223 0.017 0.000 2.358 66 L HA 0.827 5.169 4.340 0.004 0.000 0.268 66 L C 1.257 178.136 176.870 0.015 0.000 1.032 66 L CA 0.198 55.047 54.840 0.015 0.000 0.805 66 L CB 1.161 43.226 42.059 0.010 0.000 1.253 66 L HN 0.859 nan 8.230 nan 0.000 0.452 67 G N 0.781 109.588 108.800 0.012 0.000 2.574 67 G HA2 -0.018 3.944 3.960 0.004 0.000 0.286 67 G HA3 -0.018 3.944 3.960 0.004 0.000 0.286 67 G C 0.610 175.531 174.900 0.035 0.000 1.212 67 G CA 0.174 45.280 45.100 0.011 0.000 0.979 67 G HN 1.567 nan 8.290 nan 0.000 0.557 68 G N -3.585 105.241 108.800 0.043 0.000 2.425 68 G HA2 0.263 4.225 3.960 0.004 0.000 0.177 68 G HA3 0.263 4.225 3.960 0.004 0.000 0.177 68 G C 0.036 175.029 174.900 0.154 0.000 0.999 68 G CA 0.600 45.754 45.100 0.090 0.000 0.723 68 G HN 1.815 nan 8.290 nan 0.000 0.491 69 V N 3.447 123.430 119.914 0.115 0.000 2.350 69 V HA 0.547 4.669 4.120 0.004 0.000 0.276 69 V C 0.060 176.218 176.094 0.106 0.000 1.028 69 V CA -0.793 61.617 62.300 0.183 0.000 0.860 69 V CB 1.483 33.312 31.823 0.010 0.000 0.990 69 V HN 0.231 nan 8.190 nan 0.000 0.453 70 I N 4.075 124.770 120.570 0.208 0.000 2.312 70 I HA 0.371 4.543 4.170 0.004 0.000 0.290 70 I C 0.295 176.552 176.117 0.234 0.000 1.008 70 I CA -0.371 61.006 61.300 0.128 0.000 1.226 70 I CB 1.189 39.273 38.000 0.141 0.000 1.371 70 I HN 0.544 nan 8.210 nan 0.000 0.468 71 D N 5.305 125.801 120.400 0.160 0.000 2.341 71 D HA 0.009 4.651 4.640 0.004 0.000 0.245 71 D C 1.159 177.583 176.300 0.207 0.000 1.106 71 D CA -0.136 53.963 54.000 0.165 0.000 0.905 71 D CB 1.871 42.721 40.800 0.084 0.000 1.202 71 D HN 0.552 nan 8.370 nan 0.000 0.426 72 E N 1.825 122.140 120.200 0.191 0.000 2.114 72 E HA -0.190 4.162 4.350 0.004 0.000 0.199 72 E C 1.527 178.207 176.600 0.133 0.000 1.008 72 E CA 1.205 57.707 56.400 0.170 0.000 0.810 72 E CB -0.080 29.706 29.700 0.143 0.000 0.739 72 E HN 0.623 nan 8.360 nan 0.000 0.456 73 G N -0.575 108.295 108.800 0.117 0.000 3.088 73 G HA2 -0.132 3.831 3.960 0.004 0.000 0.212 73 G HA3 -0.132 3.831 3.960 0.004 0.000 0.212 73 G C 0.050 175.015 174.900 0.109 0.000 1.173 73 G CA -0.405 44.747 45.100 0.088 0.000 0.779 73 G HN 0.283 nan 8.290 nan 0.000 0.540 74 Y N 1.468 121.789 120.300 0.035 0.000 2.436 74 Y HA 0.338 4.891 4.550 0.004 0.000 0.336 74 Y C 1.148 177.061 175.900 0.022 0.000 1.049 74 Y CA -0.534 57.583 58.100 0.029 0.000 1.294 74 Y CB 0.690 39.174 38.460 0.040 0.000 1.179 74 Y HN -0.079 nan 8.280 nan 0.000 0.520 75 R N 3.935 124.081 120.500 -0.590 0.000 2.509 75 R HA 0.223 4.565 4.340 0.004 0.000 0.297 75 R C 0.610 176.571 176.300 -0.565 0.000 0.951 75 R CA 0.346 56.194 56.100 -0.421 0.000 1.103 75 R CB 0.684 30.855 30.300 -0.215 0.000 1.283 75 R HN 0.843 nan 8.270 nan 0.000 0.534 76 G N 0.670 108.825 108.800 -1.075 0.000 2.525 76 G HA2 0.089 4.052 3.960 0.004 0.000 0.287 76 G HA3 0.089 4.052 3.960 0.004 0.000 0.287 76 G C -0.629 174.099 174.900 -0.285 0.000 1.350 76 G CA -0.433 44.340 45.100 -0.545 0.000 1.039 76 G HN 0.101 nan 8.290 nan 0.000 0.513 77 E N -0.686 119.499 120.200 -0.025 0.000 2.376 77 E HA 0.083 4.435 4.350 0.004 0.000 0.266 77 E C 0.053 176.781 176.600 0.215 0.000 1.009 77 E CA -0.249 56.193 56.400 0.070 0.000 0.902 77 E CB 0.328 30.060 29.700 0.053 0.000 0.972 77 E HN 0.207 nan 8.360 nan 0.000 0.439 78 I N 4.056 124.740 120.570 0.190 0.000 2.533 78 I HA 0.162 4.334 4.170 0.004 0.000 0.284 78 I C 0.790 176.971 176.117 0.107 0.000 1.109 78 I CA 0.081 61.496 61.300 0.190 0.000 1.412 78 I CB 0.834 38.915 38.000 0.135 0.000 1.396 78 I HN 0.525 nan 8.210 nan 0.000 0.543 79 G N 5.566 114.415 108.800 0.081 0.000 2.416 79 G HA2 0.563 4.525 3.960 0.004 0.000 0.329 79 G HA3 0.563 4.525 3.960 0.004 0.000 0.329 79 G C -0.916 174.002 174.900 0.029 0.000 1.173 79 G CA -0.367 44.762 45.100 0.048 0.000 0.929 79 G HN 0.349 nan 8.290 nan 0.000 0.475 80 V N 3.364 123.295 119.914 0.029 0.000 2.350 80 V HA 0.268 4.390 4.120 0.004 0.000 0.276 80 V C 0.254 176.360 176.094 0.019 0.000 1.028 80 V CA -0.523 61.791 62.300 0.024 0.000 0.860 80 V CB 1.117 32.956 31.823 0.027 0.000 0.990 80 V HN 0.590 nan 8.190 nan 0.000 0.453 81 I N 6.486 127.064 120.570 0.014 0.000 2.363 81 I HA 0.268 4.440 4.170 0.004 0.000 0.292 81 I C 0.170 176.295 176.117 0.015 0.000 1.075 81 I CA 0.550 61.858 61.300 0.012 0.000 1.333 81 I CB 0.236 38.240 38.000 0.006 0.000 1.415 81 I HN 0.402 nan 8.210 nan 0.000 0.502 82 M N 7.713 127.323 119.600 0.016 0.000 2.383 82 M HA 0.534 5.016 4.480 0.004 0.000 0.325 82 M C -0.789 175.521 176.300 0.015 0.000 1.092 82 M CA -0.583 54.727 55.300 0.016 0.000 0.961 82 M CB 2.910 35.520 32.600 0.017 0.000 1.672 82 M HN 0.508 nan 8.290 nan 0.000 0.438 83 I N 2.819 123.397 120.570 0.013 0.000 2.545 83 I HA 0.360 4.532 4.170 0.004 0.000 0.292 83 I C -0.635 175.489 176.117 0.011 0.000 1.040 83 I CA -0.541 60.767 61.300 0.012 0.000 1.068 83 I CB 1.787 39.794 38.000 0.011 0.000 1.251 83 I HN 0.639 nan 8.210 nan 0.000 0.424 84 N N 6.510 125.217 118.700 0.011 0.000 2.482 84 N HA 0.125 4.867 4.740 0.004 0.000 0.242 84 N C 0.480 175.995 175.510 0.008 0.000 1.100 84 N CA -0.280 52.775 53.050 0.009 0.000 0.946 84 N CB 0.910 39.403 38.487 0.010 0.000 1.227 84 N HN 0.502 nan 8.380 nan 0.000 0.508 85 V N 0.844 120.762 119.914 0.007 0.000 3.649 85 V HA 0.144 4.266 4.120 0.004 0.000 0.275 85 V C 1.179 177.276 176.094 0.005 0.000 1.281 85 V CA -0.084 62.220 62.300 0.006 0.000 1.143 85 V CB -1.241 30.586 31.823 0.006 0.000 0.892 85 V HN 0.532 nan 8.190 nan 0.000 0.441 86 S N 1.064 116.767 115.700 0.004 0.000 2.661 86 S HA 0.395 4.867 4.470 0.004 0.000 0.265 86 S C 0.633 175.235 174.600 0.003 0.000 1.225 86 S CA -0.620 57.581 58.200 0.003 0.000 0.986 86 S CB 0.966 64.166 63.200 0.001 0.000 1.008 86 S HN 0.458 nan 8.310 nan 0.000 0.565 87 R N 0.069 120.570 120.500 0.003 0.000 2.552 87 R HA 0.324 4.666 4.340 0.004 0.000 0.314 87 R C -0.105 176.197 176.300 0.003 0.000 1.041 87 R CA -0.118 55.984 56.100 0.003 0.000 1.076 87 R CB 0.138 30.440 30.300 0.003 0.000 1.290 87 R HN 0.538 nan 8.270 nan 0.000 0.563 88 K N 1.021 121.421 120.400 0.001 0.000 2.324 88 K HA 0.214 4.537 4.320 0.004 0.000 0.253 88 K C -0.552 176.048 176.600 -0.001 0.000 0.932 88 K CA -0.298 55.989 56.287 -0.000 0.000 0.799 88 K CB 2.133 34.631 32.500 -0.003 0.000 1.154 88 K HN -0.125 nan 8.250 nan 0.000 0.425 89 S N 4.019 119.719 115.700 0.000 0.000 2.558 89 S HA 0.212 4.684 4.470 0.004 0.000 0.288 89 S C 0.038 174.628 174.600 -0.018 0.000 1.318 89 S CA -0.098 58.102 58.200 -0.001 0.000 1.056 89 S CB 0.107 63.311 63.200 0.007 0.000 0.853 89 S HN 0.443 nan 8.310 nan 0.000 0.505 90 I N 3.041 123.594 120.570 -0.027 0.000 2.647 90 I HA 0.284 4.456 4.170 0.004 0.000 0.295 90 I C -0.408 175.646 176.117 -0.105 0.000 1.078 90 I CA -0.659 60.609 61.300 -0.053 0.000 1.048 90 I CB 2.491 40.472 38.000 -0.032 0.000 1.239 90 I HN 0.470 nan 8.210 nan 0.000 0.421 91 T N 5.895 120.351 114.554 -0.163 0.000 2.779 91 T HA 0.478 4.830 4.350 0.004 0.000 0.280 91 T C -0.452 174.162 174.700 -0.144 0.000 0.987 91 T CA -0.472 61.461 62.100 -0.279 0.000 0.966 91 T CB 1.238 69.820 68.868 -0.477 0.000 0.933 91 T HN 0.082 nan 8.240 nan 0.000 0.442 92 L N 4.472 125.642 121.223 -0.089 0.000 2.275 92 L HA 0.485 4.827 4.340 0.004 0.000 0.288 92 L C 0.283 177.140 176.870 -0.022 0.000 1.046 92 L CA -0.509 54.309 54.840 -0.037 0.000 0.805 92 L CB 0.832 42.886 42.059 -0.007 0.000 1.193 92 L HN 0.534 nan 8.230 nan 0.000 0.426 93 M N 1.815 121.405 119.600 -0.017 0.000 2.247 93 M HA 0.222 4.704 4.480 0.004 0.000 0.326 93 M C 0.522 176.830 176.300 0.013 0.000 1.134 93 M CA -0.349 54.950 55.300 -0.002 0.000 1.136 93 M CB 0.228 32.824 32.600 -0.006 0.000 1.454 93 M HN 0.522 nan 8.290 nan 0.000 0.467 94 E N 1.675 121.888 120.200 0.022 0.000 2.465 94 E HA -0.053 4.299 4.350 0.004 0.000 0.260 94 E C -0.047 176.562 176.600 0.016 0.000 0.980 94 E CA 0.429 56.842 56.400 0.022 0.000 0.927 94 E CB 0.320 30.034 29.700 0.024 0.000 0.934 94 E HN 0.564 nan 8.360 nan 0.000 0.459 95 R N 1.376 121.885 120.500 0.016 0.000 3.840 95 R HA -0.233 4.109 4.340 0.004 0.000 0.464 95 R C 0.185 176.492 176.300 0.012 0.000 0.986 95 R CA 1.011 57.119 56.100 0.014 0.000 1.305 95 R CB -1.665 28.642 30.300 0.012 0.000 1.950 95 R HN 0.751 nan 8.270 nan 0.000 0.526 96 Q N 2.310 122.116 119.800 0.010 0.000 2.395 96 Q HA 0.089 4.431 4.340 0.004 0.000 0.271 96 Q C -0.563 175.443 176.000 0.010 0.000 1.026 96 Q CA 0.426 56.233 55.803 0.007 0.000 0.900 96 Q CB 0.624 29.363 28.738 0.002 0.000 1.266 96 Q HN 0.051 nan 8.270 nan 0.000 0.430 97 K N 4.221 124.627 120.400 0.009 0.000 2.383 97 K HA 0.070 4.392 4.320 0.004 0.000 0.286 97 K C 0.570 177.177 176.600 0.011 0.000 1.051 97 K CA 0.165 56.460 56.287 0.012 0.000 0.974 97 K CB 0.241 32.747 32.500 0.010 0.000 0.968 97 K HN 0.594 nan 8.250 nan 0.000 0.475 98 I N -1.292 119.287 120.570 0.016 0.000 4.323 98 I HA 0.392 4.565 4.170 0.004 0.000 0.328 98 I C 0.326 176.452 176.117 0.016 0.000 1.310 98 I CA -0.390 60.919 61.300 0.014 0.000 1.186 98 I CB 0.841 38.851 38.000 0.017 0.000 1.130 98 I HN 0.450 nan 8.210 nan 0.000 0.411 99 A N 1.502 124.334 122.820 0.020 0.000 2.483 99 A HA 0.678 5.000 4.320 0.004 0.000 0.294 99 A C -1.734 175.866 177.584 0.027 0.000 1.077 99 A CA -0.657 51.393 52.037 0.022 0.000 0.633 99 A CB 0.946 19.961 19.000 0.026 0.000 1.318 99 A HN 0.364 nan 8.150 nan 0.000 0.455 100 Q N -0.318 119.498 119.800 0.027 0.000 2.451 100 Q HA 0.801 5.143 4.340 0.004 0.000 0.281 100 Q C -1.668 174.358 176.000 0.044 0.000 1.099 100 Q CA -0.890 54.934 55.803 0.035 0.000 0.806 100 Q CB 2.174 30.917 28.738 0.008 0.000 1.419 100 Q HN 1.024 nan 8.270 nan 0.000 0.427 101 L N 2.054 123.326 121.223 0.083 0.000 2.305 101 L HA 0.591 4.933 4.340 0.004 0.000 0.284 101 L C -1.642 175.285 176.870 0.095 0.000 1.013 101 L CA -0.473 54.421 54.840 0.089 0.000 0.819 101 L CB 1.324 43.454 42.059 0.118 0.000 1.227 101 L HN 0.718 nan 8.230 nan 0.000 0.417 102 I N 6.139 126.700 120.570 -0.015 0.000 2.406 102 I HA 0.388 4.560 4.170 0.004 0.000 0.290 102 I C -0.417 175.601 176.117 -0.164 0.000 0.999 102 I CA -0.558 60.695 61.300 -0.079 0.000 1.124 102 I CB 1.764 39.690 38.000 -0.122 0.000 1.289 102 I HN 0.505 nan 8.210 nan 0.000 0.441 103 I N 7.115 127.617 120.570 -0.112 0.000 2.371 103 I HA 0.344 4.517 4.170 0.004 0.000 0.290 103 I C -0.371 175.625 176.117 -0.202 0.000 1.028 103 I CA -0.176 61.024 61.300 -0.165 0.000 1.345 103 I CB 0.677 38.610 38.000 -0.111 0.000 1.407 103 I HN 0.336 nan 8.210 nan 0.000 0.501 104 L N 8.002 129.013 121.223 -0.353 0.000 2.354 104 L HA 0.575 4.917 4.340 0.004 0.000 0.264 104 L C -2.400 174.479 176.870 0.015 0.000 1.008 104 L CA -1.995 52.685 54.840 -0.267 0.000 0.819 104 L CB 2.705 44.386 42.059 -0.629 0.000 1.339 104 L HN 0.337 nan 8.230 nan 0.000 0.420 105 P HA 0.084 nan 4.420 nan 0.000 0.275 105 P C -0.990 176.452 177.300 0.237 0.000 1.228 105 P CA -0.420 62.680 63.100 -0.000 0.000 0.786 105 P CB 0.864 32.549 31.700 -0.025 0.000 0.927 106 C N 3.313 122.698 119.300 0.142 0.000 2.401 106 C HA 0.470 4.932 4.460 0.004 0.000 0.365 106 C C 0.726 175.755 174.990 0.064 0.000 1.250 106 C CA 0.149 59.270 59.018 0.172 0.000 2.131 106 C CB -0.347 27.447 27.740 0.090 0.000 2.445 106 C HN 0.518 nan 8.230 nan 0.000 0.550 107 K N 2.153 122.591 120.400 0.062 0.000 2.450 107 K HA 0.304 4.626 4.320 0.004 0.000 0.257 107 K C -0.712 175.935 176.600 0.079 0.000 0.953 107 K CA -0.088 56.229 56.287 0.049 0.000 0.844 107 K CB 0.377 32.897 32.500 0.033 0.000 1.103 107 K HN 0.896 nan 8.250 nan 0.000 0.429 108 H N 4.308 123.362 119.070 -0.026 0.000 2.504 108 H HA 0.353 4.911 4.556 0.003 0.000 0.322 108 H C -1.022 174.292 175.328 -0.023 0.000 1.055 108 H CA -0.489 55.541 56.048 -0.029 0.000 1.231 108 H CB 1.053 30.801 29.762 -0.024 0.000 1.417 108 H HN 0.664 nan 8.280 nan 0.000 0.472 109 E N 3.875 123.838 120.200 -0.395 0.000 2.288 109 E HA 0.130 4.482 4.350 0.004 0.000 0.268 109 E C -0.722 175.617 176.600 -0.435 0.000 0.885 109 E CA -1.034 55.170 56.400 -0.326 0.000 0.767 109 E CB 3.492 33.095 29.700 -0.162 0.000 1.220 109 E HN 0.280 nan 8.360 nan 0.000 0.427 110 V N 2.621 122.360 119.914 -0.292 0.000 2.811 110 V HA 0.055 4.177 4.120 0.004 0.000 0.302 110 V C -0.505 175.513 176.094 -0.127 0.000 1.063 110 V CA -0.233 61.950 62.300 -0.195 0.000 1.088 110 V CB 0.603 32.356 31.823 -0.116 0.000 0.982 110 V HN 0.400 nan 8.190 nan 0.000 0.485 111 L N 6.321 127.489 121.223 -0.091 0.000 2.292 111 L HA 0.499 4.841 4.340 0.004 0.000 0.284 111 L C 0.202 177.045 176.870 -0.045 0.000 1.065 111 L CA 0.291 55.094 54.840 -0.061 0.000 0.806 111 L CB 1.156 43.187 42.059 -0.047 0.000 1.175 111 L HN 0.691 nan 8.230 nan 0.000 0.431 112 E N 2.609 122.786 120.200 -0.038 0.000 2.155 112 E HA 0.262 4.614 4.350 0.004 0.000 0.264 112 E C -0.950 175.636 176.600 -0.023 0.000 0.886 112 E CA -0.887 55.496 56.400 -0.029 0.000 0.752 112 E CB 1.797 31.480 29.700 -0.028 0.000 1.133 112 E HN 0.302 nan 8.360 nan 0.000 0.414 113 Q N 2.125 121.914 119.800 -0.019 0.000 2.293 113 Q HA 0.399 4.742 4.340 0.004 0.000 0.263 113 Q C -0.326 175.666 176.000 -0.014 0.000 1.002 113 Q CA 0.360 56.154 55.803 -0.016 0.000 0.910 113 Q CB 0.905 29.635 28.738 -0.013 0.000 1.185 113 Q HN 0.715 nan 8.270 nan 0.000 0.401 114 G N 2.808 111.600 108.800 -0.013 0.000 2.827 114 G HA2 0.391 4.353 3.960 0.004 0.000 0.202 114 G HA3 0.391 4.353 3.960 0.004 0.000 0.202 114 G C -1.567 173.327 174.900 -0.010 0.000 1.185 114 G CA -0.762 44.331 45.100 -0.011 0.000 0.920 114 G HN 0.485 nan 8.290 nan 0.000 0.550 115 K N 0.974 121.369 120.400 -0.010 0.000 2.358 115 K HA 0.563 4.886 4.320 0.004 0.000 0.260 115 K C -0.163 176.432 176.600 -0.009 0.000 0.956 115 K CA -0.591 55.691 56.287 -0.008 0.000 0.834 115 K CB 1.394 33.889 32.500 -0.007 0.000 1.102 115 K HN 0.751 nan 8.250 nan 0.000 0.431 116 V N 3.846 123.755 119.914 -0.009 0.000 2.508 116 V HA 0.439 4.561 4.120 0.004 0.000 0.281 116 V C 0.431 176.521 176.094 -0.007 0.000 1.041 116 V CA -0.665 61.630 62.300 -0.009 0.000 1.016 116 V CB 0.488 32.306 31.823 -0.009 0.000 0.984 116 V HN 0.547 nan 8.190 nan 0.000 0.478 117 V N 3.634 123.544 119.914 -0.007 0.000 3.369 117 V HA 0.757 4.879 4.120 0.004 0.000 0.309 117 V C 0.204 176.295 176.094 -0.005 0.000 1.069 117 V CA -0.657 61.639 62.300 -0.006 0.000 1.042 117 V CB 1.289 33.108 31.823 -0.006 0.000 1.192 117 V HN 1.395 nan 8.190 nan 0.000 0.447 118 M N 0.000 119.598 119.600 -0.004 0.000 2.572 118 M HA 0.000 4.482 4.480 0.004 0.000 0.227 118 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 118 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 118 M HN 0.000 nan 8.290 nan 0.000 0.411