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 3hox_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.725 174.700 0.041 0.000 1.109 2 T CA 0.000 62.129 62.100 0.048 0.000 1.349 2 T CB 0.000 68.888 68.868 0.033 0.000 0.612 3 T N 2.380 116.941 114.554 0.011 0.000 2.657 3 T HA 0.137 4.487 4.350 -0.000 0.000 0.245 3 T C -0.466 174.215 174.700 -0.032 0.000 1.021 3 T CA 0.927 63.015 62.100 -0.020 0.000 1.155 3 T CB -0.263 68.579 68.868 -0.043 0.000 1.022 3 T HN 0.303 nan 8.240 nan 0.000 0.477 4 F N 3.327 123.111 119.950 -0.276 0.000 2.594 4 F HA 0.731 5.258 4.527 -0.000 0.000 0.335 4 F C 0.538 176.004 175.800 -0.556 0.000 1.058 4 F CA -1.176 56.569 58.000 -0.425 0.000 0.981 4 F CB 1.415 40.139 39.000 -0.460 0.000 1.289 4 F HN 0.604 nan 8.300 nan 0.000 0.490 5 R N 0.883 120.745 120.500 -1.063 0.000 2.831 5 R HA 0.654 4.994 4.340 -0.000 0.000 0.266 5 R C -1.968 173.690 176.300 -1.070 0.000 1.051 5 R CA -0.784 54.685 56.100 -1.052 0.000 0.943 5 R CB 1.556 31.468 30.300 -0.647 0.000 1.228 5 R HN 0.467 nan 8.270 nan 0.000 0.467 6 F N -0.146 119.656 119.950 -0.246 0.000 2.585 6 F HA 0.623 5.150 4.527 -0.000 0.000 0.350 6 F C 0.613 176.207 175.800 -0.344 0.000 1.074 6 F CA -1.071 56.797 58.000 -0.219 0.000 1.032 6 F CB 0.850 39.769 39.000 -0.135 0.000 1.330 6 F HN 0.706 nan 8.300 nan 0.000 0.495 7 C N 0.638 119.815 119.300 -0.205 0.000 2.405 7 C HA 0.735 5.195 4.460 -0.000 0.000 0.365 7 C C 0.616 175.379 174.990 -0.378 0.000 1.233 7 C CA -1.153 57.435 59.018 -0.717 0.000 2.230 7 C CB 0.674 27.991 27.740 -0.705 0.000 2.443 7 C HN 0.952 nan 8.230 nan 0.000 0.556 8 R N 2.124 122.413 120.500 -0.352 0.000 3.228 8 R HA 0.312 4.652 4.340 -0.000 0.000 0.219 8 R C 0.860 177.179 176.300 0.031 0.000 1.071 8 R CA 0.177 56.269 56.100 -0.014 0.000 1.103 8 R CB -0.161 30.228 30.300 0.148 0.000 0.854 8 R HN 0.818 nan 8.270 nan 0.000 0.479 9 D N -0.893 119.555 120.400 0.081 0.000 4.597 9 D HA -0.274 4.366 4.640 -0.000 0.000 0.241 9 D C 0.557 176.880 176.300 0.037 0.000 0.587 9 D CA 2.150 56.196 54.000 0.077 0.000 1.574 9 D CB -1.212 39.668 40.800 0.133 0.000 0.966 9 D HN 0.734 nan 8.370 nan 0.000 0.383 10 C N 1.309 120.628 119.300 0.032 0.000 2.683 10 C HA 0.481 4.941 4.460 -0.000 0.000 0.371 10 C C 0.537 175.517 174.990 -0.017 0.000 1.330 10 C CA -1.266 57.758 59.018 0.011 0.000 1.664 10 C CB -0.803 26.955 27.740 0.030 0.000 2.051 10 C HN 0.395 nan 8.230 nan 0.000 0.544 11 N N 3.228 121.900 118.700 -0.047 0.000 1.865 11 N HA -0.157 4.583 4.740 -0.000 0.000 0.287 11 N C -0.020 175.414 175.510 -0.126 0.000 1.348 11 N CA 1.219 54.209 53.050 -0.100 0.000 0.968 11 N CB -0.368 38.016 38.487 -0.171 0.000 1.358 11 N HN 0.901 nan 8.380 nan 0.000 0.478 12 N N 0.850 119.537 118.700 -0.022 0.000 3.600 12 N HA 0.410 5.150 4.740 -0.000 0.000 0.348 12 N C -0.765 174.871 175.510 0.210 0.000 1.649 12 N CA -0.783 52.285 53.050 0.031 0.000 0.710 12 N CB 0.840 39.370 38.487 0.070 0.000 2.380 12 N HN 0.259 nan 8.380 nan 0.000 0.631 13 M N 1.640 121.346 119.600 0.177 0.000 2.598 13 M HA 0.506 4.986 4.480 -0.000 0.000 0.317 13 M C -1.678 174.631 176.300 0.015 0.000 1.201 13 M CA -0.647 54.734 55.300 0.135 0.000 0.971 13 M CB 1.328 33.879 32.600 -0.082 0.000 1.657 13 M HN 0.322 nan 8.290 nan 0.000 0.470 14 L N 3.162 124.444 121.223 0.098 0.000 2.317 14 L HA 0.402 4.741 4.340 -0.000 0.000 0.281 14 L C -1.709 175.238 176.870 0.128 0.000 1.024 14 L CA -0.758 54.180 54.840 0.163 0.000 0.810 14 L CB 1.206 43.279 42.059 0.023 0.000 1.240 14 L HN 0.676 nan 8.230 nan 0.000 0.427 15 Y N 2.961 123.466 120.300 0.341 0.000 2.555 15 Y HA 0.291 4.841 4.550 -0.000 0.000 0.326 15 Y C -1.983 174.142 175.900 0.376 0.000 0.984 15 Y CA -2.984 55.298 58.100 0.304 0.000 1.298 15 Y CB 0.518 39.079 38.460 0.168 0.000 1.094 15 Y HN 0.410 nan 8.280 nan 0.000 0.500 16 P HA -0.153 nan 4.420 nan 0.000 0.265 16 P C -0.203 177.223 177.300 0.209 0.000 1.151 16 P CA 0.645 63.990 63.100 0.408 0.000 0.755 16 P CB 1.059 32.969 31.700 0.351 0.000 0.756 17 R N 1.679 122.235 120.500 0.093 0.000 2.867 17 R HA 0.475 4.815 4.340 -0.000 0.000 0.268 17 R C -0.110 176.191 176.300 0.001 0.000 1.014 17 R CA -0.868 55.269 56.100 0.061 0.000 0.946 17 R CB 1.803 32.145 30.300 0.070 0.000 1.208 17 R HN 0.558 nan 8.270 nan 0.000 0.477 18 E N 1.014 121.217 120.200 0.005 0.000 2.199 18 E HA 0.119 4.469 4.350 -0.000 0.000 0.265 18 E C -1.255 175.340 176.600 -0.009 0.000 0.882 18 E CA -0.477 55.915 56.400 -0.013 0.000 0.759 18 E CB 1.454 31.151 29.700 -0.006 0.000 1.148 18 E HN 0.332 nan 8.360 nan 0.000 0.412 19 D N 4.759 125.147 120.400 -0.019 0.000 2.483 19 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 19 D C 0.719 177.012 176.300 -0.013 0.000 1.173 19 D CA 0.064 54.056 54.000 -0.014 0.000 0.964 19 D CB 0.526 41.314 40.800 -0.019 0.000 1.046 19 D HN 0.390 nan 8.370 nan 0.000 0.517 20 K N 1.930 122.326 120.400 -0.007 0.000 2.001 20 K HA -0.247 4.073 4.320 -0.000 0.000 0.214 20 K C 1.626 178.222 176.600 -0.007 0.000 1.050 20 K CA 1.373 57.657 56.287 -0.006 0.000 0.934 20 K CB 0.010 32.509 32.500 -0.002 0.000 0.718 20 K HN 0.510 nan 8.250 nan 0.000 0.443 21 E N 0.927 121.124 120.200 -0.006 0.000 2.082 21 E HA -0.265 4.085 4.350 -0.000 0.000 0.215 21 E C 1.497 178.093 176.600 -0.008 0.000 1.048 21 E CA 1.806 58.202 56.400 -0.006 0.000 0.869 21 E CB -0.020 29.677 29.700 -0.005 0.000 0.773 21 E HN 0.302 nan 8.360 nan 0.000 0.466 22 N N 0.653 119.347 118.700 -0.010 0.000 2.412 22 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 22 N C -0.490 175.012 175.510 -0.014 0.000 1.101 22 N CA 0.409 53.452 53.050 -0.012 0.000 0.881 22 N CB 0.066 38.545 38.487 -0.013 0.000 0.969 22 N HN 0.172 nan 8.380 nan 0.000 0.459 23 N N 1.208 119.899 118.700 -0.015 0.000 2.590 23 N HA -0.161 4.579 4.740 -0.000 0.000 0.273 23 N C -0.939 174.557 175.510 -0.023 0.000 1.210 23 N CA 0.598 53.638 53.050 -0.017 0.000 0.676 23 N CB -0.803 37.676 38.487 -0.012 0.000 0.881 23 N HN 0.545 nan 8.380 nan 0.000 0.550 24 R N -1.346 119.135 120.500 -0.032 0.000 2.664 24 R HA 0.552 4.892 4.340 -0.000 0.000 0.260 24 R C -1.538 174.719 176.300 -0.072 0.000 1.062 24 R CA -1.131 54.941 56.100 -0.047 0.000 0.902 24 R CB 0.806 31.081 30.300 -0.043 0.000 1.258 24 R HN 0.047 nan 8.270 nan 0.000 0.465 25 L N 1.953 123.110 121.223 -0.110 0.000 2.371 25 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 25 L C -1.059 175.661 176.870 -0.249 0.000 1.124 25 L CA -0.231 54.494 54.840 -0.191 0.000 0.816 25 L CB 0.980 42.886 42.059 -0.255 0.000 1.129 25 L HN 0.693 nan 8.230 nan 0.000 0.448 26 L N 5.600 126.660 121.223 -0.273 0.000 2.491 26 L HA 0.400 4.740 4.340 -0.000 0.000 0.267 26 L C -0.874 175.914 176.870 -0.137 0.000 0.971 26 L CA -0.303 54.419 54.840 -0.196 0.000 0.857 26 L CB 1.259 43.283 42.059 -0.058 0.000 1.226 26 L HN 0.518 nan 8.230 nan 0.000 0.408 27 F N 2.254 122.257 119.950 0.088 0.000 2.403 27 F HA 0.411 4.938 4.527 -0.000 0.000 0.320 27 F C 0.648 176.547 175.800 0.165 0.000 1.176 27 F CA 0.001 58.073 58.000 0.120 0.000 1.206 27 F CB 1.118 40.124 39.000 0.011 0.000 1.235 27 F HN 0.487 nan 8.300 nan 0.000 0.565 28 E N -0.622 119.842 120.200 0.441 0.000 2.422 28 E HA 0.395 4.745 4.350 -0.000 0.000 0.280 28 E C -1.948 174.861 176.600 0.350 0.000 1.091 28 E CA -1.197 55.420 56.400 0.363 0.000 0.849 28 E CB 1.114 30.983 29.700 0.281 0.000 1.353 28 E HN 0.616 nan 8.360 nan 0.000 0.449 29 C N 0.589 120.068 119.300 0.298 0.000 2.364 29 C HA 0.618 5.078 4.460 -0.000 0.000 0.356 29 C C 0.333 175.455 174.990 0.220 0.000 1.201 29 C CA -0.434 58.740 59.018 0.261 0.000 2.227 29 C CB 0.256 28.111 27.740 0.192 0.000 2.387 29 C HN 0.826 nan 8.230 nan 0.000 0.546 30 R N 2.013 122.633 120.500 0.199 0.000 2.596 30 R HA 0.174 4.514 4.340 -0.000 0.000 0.369 30 R C 0.680 177.025 176.300 0.075 0.000 1.042 30 R CA 0.194 56.346 56.100 0.086 0.000 1.120 30 R CB 0.380 30.654 30.300 -0.043 0.000 1.353 30 R HN 0.889 nan 8.270 nan 0.000 0.564 31 T N -1.835 112.780 114.554 0.100 0.000 2.989 31 T HA 0.096 4.445 4.350 -0.000 0.000 0.250 31 T C 1.081 175.825 174.700 0.073 0.000 0.981 31 T CA 0.004 62.149 62.100 0.075 0.000 0.980 31 T CB 0.130 69.044 68.868 0.077 0.000 1.133 31 T HN 0.387 nan 8.240 nan 0.000 0.489 32 C N 0.174 119.532 119.300 0.097 0.000 3.277 32 C HA 0.834 5.294 4.460 -0.000 0.000 0.367 32 C C 1.060 176.122 174.990 0.119 0.000 1.949 32 C CA -0.595 58.483 59.018 0.101 0.000 1.428 32 C CB 1.073 28.883 27.740 0.116 0.000 2.409 32 C HN 0.126 nan 8.230 nan 0.000 0.460 33 S N -0.879 114.893 115.700 0.120 0.000 2.568 33 S HA 0.185 4.655 4.470 -0.000 0.000 0.232 33 S C -0.054 174.632 174.600 0.143 0.000 0.975 33 S CA -0.238 58.029 58.200 0.110 0.000 0.949 33 S CB -0.716 62.523 63.200 0.064 0.000 0.829 33 S HN 0.681 nan 8.310 nan 0.000 0.479 34 Y N 2.157 122.493 120.300 0.060 0.000 2.757 34 Y HA 0.185 4.735 4.550 -0.000 0.000 0.344 34 Y C -0.361 175.582 175.900 0.072 0.000 1.263 34 Y CA 0.593 58.729 58.100 0.061 0.000 1.493 34 Y CB 0.418 38.919 38.460 0.068 0.000 1.342 34 Y HN -0.031 nan 8.280 nan 0.000 0.627 35 V N 5.360 125.232 119.914 -0.071 0.000 2.739 35 V HA 0.192 4.312 4.120 -0.000 0.000 0.293 35 V C -1.387 174.691 176.094 -0.026 0.000 1.199 35 V CA -0.900 61.477 62.300 0.129 0.000 0.931 35 V CB 1.632 33.477 31.823 0.037 0.000 1.052 35 V HN 0.749 nan 8.190 nan 0.000 0.441 36 E N 3.300 123.671 120.200 0.286 0.000 2.222 36 E HA 0.625 4.975 4.350 -0.000 0.000 0.267 36 E C -0.364 176.313 176.600 0.128 0.000 0.884 36 E CA -0.936 55.577 56.400 0.188 0.000 0.764 36 E CB 2.231 32.164 29.700 0.388 0.000 1.169 36 E HN 0.779 nan 8.360 nan 0.000 0.413 37 E N 2.259 122.483 120.200 0.040 0.000 2.481 37 E HA 0.178 4.528 4.350 -0.000 0.000 0.263 37 E C -0.148 176.442 176.600 -0.017 0.000 0.992 37 E CA -0.387 56.003 56.400 -0.015 0.000 0.938 37 E CB 0.431 30.120 29.700 -0.019 0.000 0.933 37 E HN 0.609 nan 8.360 nan 0.000 0.453 38 A N 2.833 125.561 122.820 -0.153 0.000 2.507 38 A HA 0.254 4.574 4.320 -0.000 0.000 0.235 38 A C 1.221 178.813 177.584 0.013 0.000 1.070 38 A CA 0.294 52.215 52.037 -0.193 0.000 0.768 38 A CB 0.377 19.111 19.000 -0.444 0.000 1.011 38 A HN 0.832 nan 8.150 nan 0.000 0.502 39 G N -0.479 108.405 108.800 0.140 0.000 2.492 39 G HA2 0.344 4.304 3.960 -0.000 0.000 0.214 39 G HA3 0.344 4.304 3.960 -0.000 0.000 0.214 39 G C 0.624 175.569 174.900 0.075 0.000 1.147 39 G CA 1.103 46.257 45.100 0.091 0.000 0.809 39 G HN 1.143 nan 8.290 nan 0.000 0.533 40 S N -0.725 115.041 115.700 0.111 0.000 2.556 40 S HA 0.540 5.010 4.470 -0.000 0.000 0.271 40 S C -2.217 172.433 174.600 0.082 0.000 1.135 40 S CA -0.914 57.337 58.200 0.084 0.000 0.858 40 S CB 2.179 65.436 63.200 0.095 0.000 1.114 40 S HN -0.067 nan 8.310 nan 0.000 0.468 41 P HA 0.120 nan 4.420 nan 0.000 0.237 41 P C 0.263 177.613 177.300 0.083 0.000 1.178 41 P CA 0.101 63.228 63.100 0.044 0.000 0.766 41 P CB -0.140 31.576 31.700 0.027 0.000 0.876 42 L N 0.875 122.166 121.223 0.113 0.000 2.385 42 L HA 0.104 4.444 4.340 -0.000 0.000 0.285 42 L C 1.098 178.093 176.870 0.208 0.000 1.125 42 L CA 0.130 55.052 54.840 0.137 0.000 0.890 42 L CB 0.177 42.307 42.059 0.118 0.000 1.251 42 L HN -0.323 nan 8.230 nan 0.000 0.445 43 V N 5.292 125.339 119.914 0.222 0.000 2.379 43 V HA -0.004 4.116 4.120 -0.000 0.000 0.243 43 V C 0.107 176.375 176.094 0.290 0.000 1.035 43 V CA 0.769 63.252 62.300 0.305 0.000 1.035 43 V CB -0.579 31.405 31.823 0.267 0.000 0.673 43 V HN 0.740 nan 8.190 nan 0.000 0.457 44 Y N 0.814 121.168 120.300 0.089 0.000 2.524 44 Y HA 0.746 5.296 4.550 -0.000 0.000 0.347 44 Y C -0.562 175.369 175.900 0.051 0.000 1.005 44 Y CA -2.324 55.804 58.100 0.047 0.000 1.025 44 Y CB 1.563 40.048 38.460 0.041 0.000 1.275 44 Y HN 0.161 nan 8.280 nan 0.000 0.460 45 R N 3.313 124.086 120.500 0.455 0.000 2.651 45 R HA 0.348 4.687 4.340 -0.000 0.000 0.278 45 R C -0.941 175.533 176.300 0.290 0.000 1.010 45 R CA -0.314 56.000 56.100 0.356 0.000 0.896 45 R CB 0.961 31.344 30.300 0.139 0.000 1.211 45 R HN 0.898 nan 8.270 nan 0.000 0.456 46 H N 2.452 121.701 119.070 0.298 0.000 2.367 46 H HA 0.241 4.797 4.556 -0.000 0.000 0.304 46 H C -0.761 174.625 175.328 0.097 0.000 1.023 46 H CA 1.229 57.414 56.048 0.228 0.000 1.342 46 H CB 0.544 30.473 29.762 0.277 0.000 1.486 46 H HN 0.781 nan 8.280 nan 0.000 0.596 47 E N 0.664 121.055 120.200 0.318 0.000 4.156 47 E HA -0.163 4.187 4.350 -0.000 0.000 0.158 47 E C 0.214 176.951 176.600 0.228 0.000 1.861 47 E CA 0.286 56.803 56.400 0.196 0.000 0.926 47 E CB -0.783 28.983 29.700 0.111 0.000 1.062 47 E HN 0.462 nan 8.360 nan 0.000 0.347 48 L N 4.119 125.448 121.223 0.178 0.000 2.022 48 L HA 0.056 4.396 4.340 -0.000 0.000 0.204 48 L C 1.509 178.432 176.870 0.088 0.000 1.076 48 L CA 1.220 56.140 54.840 0.133 0.000 0.749 48 L CB -0.207 41.878 42.059 0.044 0.000 0.903 48 L HN 0.543 nan 8.230 nan 0.000 0.439 49 I N -0.495 120.114 120.570 0.064 0.000 2.241 49 I HA 0.163 4.333 4.170 -0.000 0.000 0.294 49 I C 0.283 176.432 176.117 0.055 0.000 1.145 49 I CA -0.245 61.086 61.300 0.052 0.000 1.261 49 I CB 0.023 38.048 38.000 0.042 0.000 1.475 49 I HN -0.030 nan 8.210 nan 0.000 0.533 50 T N 3.631 118.218 114.554 0.054 0.000 2.701 50 T HA 0.098 4.447 4.350 -0.000 0.000 0.303 50 T C 0.903 175.634 174.700 0.052 0.000 1.030 50 T CA 0.405 62.535 62.100 0.049 0.000 1.010 50 T CB 0.668 69.559 68.868 0.038 0.000 1.007 50 T HN 0.664 nan 8.240 nan 0.000 0.532 51 N N -0.697 118.037 118.700 0.056 0.000 2.067 51 N HA 0.217 4.957 4.740 -0.000 0.000 0.227 51 N C -0.287 175.268 175.510 0.075 0.000 1.348 51 N CA -0.147 52.947 53.050 0.074 0.000 0.879 51 N CB 0.374 38.907 38.487 0.077 0.000 1.109 51 N HN 0.564 nan 8.380 nan 0.000 0.501 52 I N -1.123 119.477 120.570 0.051 0.000 2.347 52 I HA 0.593 4.763 4.170 -0.000 0.000 0.294 52 I C 0.886 177.017 176.117 0.025 0.000 1.090 52 I CA 0.016 61.341 61.300 0.041 0.000 1.314 52 I CB 0.230 38.245 38.000 0.026 0.000 1.423 52 I HN 0.133 nan 8.210 nan 0.000 0.503 53 G N 3.887 112.705 108.800 0.030 0.000 2.672 53 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.197 53 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.197 53 G C 0.671 175.570 174.900 -0.000 0.000 0.995 53 G CA -0.035 45.063 45.100 -0.004 0.000 0.754 53 G HN 0.623 nan 8.290 nan 0.000 0.505 54 E N 0.048 120.293 120.200 0.074 0.000 2.147 54 E HA -0.125 4.225 4.350 -0.000 0.000 0.199 54 E C 1.291 178.003 176.600 0.186 0.000 1.005 54 E CA 1.713 58.207 56.400 0.156 0.000 0.810 54 E CB -0.007 29.922 29.700 0.382 0.000 0.736 54 E HN 0.431 nan 8.360 nan 0.000 0.460 55 T N -0.485 114.198 114.554 0.215 0.000 3.393 55 T HA 0.367 4.717 4.350 -0.000 0.000 0.298 55 T C -0.262 174.479 174.700 0.069 0.000 1.004 55 T CA 0.088 62.344 62.100 0.260 0.000 0.956 55 T CB 0.849 70.002 68.868 0.475 0.000 1.182 55 T HN 0.214 nan 8.240 nan 0.000 0.497 56 A N 1.012 123.818 122.820 -0.024 0.000 2.639 56 A HA 0.440 4.760 4.320 -0.000 0.000 0.229 56 A C 1.346 178.888 177.584 -0.069 0.000 1.062 56 A CA 0.732 52.742 52.037 -0.045 0.000 0.761 56 A CB -0.776 18.179 19.000 -0.075 0.000 0.988 56 A HN 1.224 nan 8.150 nan 0.000 0.510 57 G N -0.289 108.490 108.800 -0.035 0.000 2.381 57 G HA2 0.075 4.035 3.960 -0.000 0.000 0.206 57 G HA3 0.075 4.035 3.960 -0.000 0.000 0.206 57 G C -0.013 174.881 174.900 -0.010 0.000 0.274 57 G CA 0.216 45.299 45.100 -0.028 0.000 1.035 57 G HN 1.728 nan 8.290 nan 0.000 0.449 58 V N 4.377 124.316 119.914 0.041 0.000 2.838 58 V HA 0.115 4.235 4.120 -0.000 0.000 0.363 58 V C 1.077 177.215 176.094 0.073 0.000 1.324 58 V CA -0.022 62.331 62.300 0.090 0.000 1.220 58 V CB 0.413 32.329 31.823 0.156 0.000 1.328 58 V HN 0.849 nan 8.190 nan 0.000 0.595 59 V N 0.347 120.287 119.914 0.044 0.000 2.877 59 V HA -0.154 3.966 4.120 -0.000 0.000 0.294 59 V C 1.277 177.401 176.094 0.050 0.000 1.280 59 V CA 0.335 62.658 62.300 0.038 0.000 1.372 59 V CB 0.020 31.857 31.823 0.023 0.000 0.867 59 V HN 0.645 nan 8.190 nan 0.000 0.513 60 Q N 2.063 121.891 119.800 0.048 0.000 2.516 60 Q HA 0.052 4.392 4.340 -0.000 0.000 0.245 60 Q C 0.476 176.503 176.000 0.046 0.000 0.958 60 Q CA 0.708 56.543 55.803 0.053 0.000 0.959 60 Q CB -0.522 28.246 28.738 0.050 0.000 1.403 60 Q HN 0.835 nan 8.270 nan 0.000 0.405 61 D N -0.973 119.454 120.400 0.044 0.000 2.498 61 D HA 0.031 4.671 4.640 -0.000 0.000 0.223 61 D C 1.151 177.477 176.300 0.044 0.000 1.125 61 D CA -0.104 53.918 54.000 0.036 0.000 0.835 61 D CB 0.343 41.158 40.800 0.025 0.000 1.086 61 D HN 0.391 nan 8.370 nan 0.000 0.510 62 I N 1.418 122.023 120.570 0.058 0.000 3.102 62 I HA -0.136 4.034 4.170 -0.000 0.000 0.278 62 I C 1.621 177.785 176.117 0.078 0.000 1.316 62 I CA 0.924 62.270 61.300 0.076 0.000 1.425 62 I CB 0.122 38.194 38.000 0.120 0.000 1.073 62 I HN -0.080 nan 8.210 nan 0.000 0.503 63 G N -0.482 108.356 108.800 0.065 0.000 2.719 63 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.211 63 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.211 63 G C 1.487 176.416 174.900 0.049 0.000 1.140 63 G CA 0.525 45.663 45.100 0.063 0.000 0.790 63 G HN 0.522 nan 8.290 nan 0.000 0.529 64 S N -0.198 115.525 115.700 0.040 0.000 2.558 64 S HA 0.071 4.541 4.470 -0.000 0.000 0.217 64 S C 0.445 175.059 174.600 0.023 0.000 0.975 64 S CA -0.071 58.147 58.200 0.029 0.000 0.912 64 S CB 0.233 63.447 63.200 0.024 0.000 0.776 64 S HN 0.114 nan 8.310 nan 0.000 0.526 65 D N 3.662 124.077 120.400 0.024 0.000 2.365 65 D HA 0.237 4.877 4.640 -0.000 0.000 0.237 65 D C -1.166 175.140 176.300 0.011 0.000 1.190 65 D CA -2.163 51.845 54.000 0.013 0.000 0.867 65 D CB 1.614 42.420 40.800 0.011 0.000 1.050 65 D HN 0.118 nan 8.370 nan 0.000 0.491 66 P HA -0.167 nan 4.420 nan 0.000 0.220 66 P C 1.236 178.531 177.300 -0.010 0.000 1.148 66 P CA 1.085 64.186 63.100 0.003 0.000 0.803 66 P CB -0.020 31.681 31.700 0.002 0.000 0.782 67 T N -2.076 112.466 114.554 -0.019 0.000 2.849 67 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 67 T C 0.955 175.621 174.700 -0.056 0.000 1.066 67 T CA 0.686 62.764 62.100 -0.036 0.000 1.130 67 T CB -1.023 67.821 68.868 -0.040 0.000 0.864 67 T HN -0.082 nan 8.240 nan 0.000 0.481 68 L N 2.927 124.122 121.223 -0.048 0.000 2.418 68 L HA 0.457 4.797 4.340 -0.000 0.000 0.265 68 L C -1.968 174.842 176.870 -0.100 0.000 1.143 68 L CA -2.275 52.511 54.840 -0.089 0.000 0.809 68 L CB 0.102 42.139 42.059 -0.035 0.000 1.124 68 L HN 0.065 nan 8.230 nan 0.000 0.456 69 P HA 0.285 nan 4.420 nan 0.000 0.281 69 P C -1.136 176.254 177.300 0.150 0.000 1.249 69 P CA -0.673 62.336 63.100 -0.152 0.000 0.810 69 P CB 1.072 32.470 31.700 -0.503 0.000 1.008 70 R N 1.073 121.752 120.500 0.297 0.000 2.460 70 R HA 0.461 4.801 4.340 -0.000 0.000 0.303 70 R C 0.040 176.555 176.300 0.359 0.000 0.968 70 R CA -0.610 55.683 56.100 0.323 0.000 0.889 70 R CB 1.201 31.603 30.300 0.170 0.000 1.123 70 R HN 0.570 nan 8.270 nan 0.000 0.455 71 S N 0.020 115.849 115.700 0.215 0.000 2.498 71 S HA 0.084 4.554 4.470 -0.000 0.000 0.317 71 S C 0.527 175.157 174.600 0.051 0.000 1.090 71 S CA -0.876 57.325 58.200 0.001 0.000 1.089 71 S CB 1.537 64.565 63.200 -0.286 0.000 0.997 71 S HN 0.614 nan 8.310 nan 0.000 0.470 72 D N 2.722 123.145 120.400 0.037 0.000 2.358 72 D HA -0.093 4.547 4.640 -0.000 0.000 0.241 72 D C 0.299 176.609 176.300 0.016 0.000 1.094 72 D CA -0.102 53.920 54.000 0.035 0.000 0.907 72 D CB -0.052 40.765 40.800 0.029 0.000 0.893 72 D HN 0.493 nan 8.370 nan 0.000 0.528 73 R N 0.674 121.173 120.500 -0.002 0.000 2.694 73 R HA 0.162 4.502 4.340 -0.000 0.000 0.268 73 R C 0.373 176.685 176.300 0.021 0.000 1.061 73 R CA -0.042 56.038 56.100 -0.034 0.000 1.133 73 R CB 0.421 30.633 30.300 -0.146 0.000 1.020 73 R HN 0.353 nan 8.270 nan 0.000 0.475 74 E N 0.911 121.098 120.200 -0.020 0.000 2.204 74 E HA 0.269 4.619 4.350 -0.000 0.000 0.276 74 E C -0.095 176.417 176.600 -0.147 0.000 0.974 74 E CA -1.043 55.351 56.400 -0.009 0.000 0.815 74 E CB 0.935 30.643 29.700 0.013 0.000 1.119 74 E HN 0.631 nan 8.360 nan 0.000 0.393 75 C N 1.285 120.490 119.300 -0.159 0.000 2.633 75 C HA 0.326 4.786 4.460 -0.000 0.000 0.345 75 C C -1.198 173.474 174.990 -0.531 0.000 1.384 75 C CA -1.102 57.610 59.018 -0.510 0.000 2.418 75 C CB 0.133 27.812 27.740 -0.102 0.000 2.425 75 C HN 0.703 nan 8.230 nan 0.000 0.705 76 P HA -0.056 nan 4.420 nan 0.000 0.216 76 P C 1.107 178.182 177.300 -0.374 0.000 1.153 76 P CA 1.795 64.660 63.100 -0.391 0.000 0.848 76 P CB 0.092 31.633 31.700 -0.265 0.000 0.787 77 K N -0.649 119.502 120.400 -0.415 0.000 2.315 77 K HA 0.033 4.353 4.320 -0.000 0.000 0.215 77 K C 2.005 178.223 176.600 -0.636 0.000 1.047 77 K CA 1.069 57.083 56.287 -0.455 0.000 1.020 77 K CB -1.156 31.137 32.500 -0.346 0.000 1.211 77 K HN 0.112 nan 8.250 nan 0.000 0.462 78 C N 1.776 120.858 119.300 -0.363 0.000 2.434 78 C HA 0.035 4.495 4.460 -0.000 0.000 0.298 78 C C 0.290 175.164 174.990 -0.194 0.000 1.495 78 C CA -0.192 58.674 59.018 -0.254 0.000 1.756 78 C CB -2.138 25.544 27.740 -0.095 0.000 1.647 78 C HN 0.524 nan 8.230 nan 0.000 0.579 79 H N -0.286 118.739 119.070 -0.076 0.000 2.845 79 H HA -0.167 4.389 4.556 -0.000 0.000 0.296 79 H C 0.557 175.861 175.328 -0.039 0.000 1.116 79 H CA 1.353 57.353 56.048 -0.079 0.000 1.162 79 H CB -2.113 27.606 29.762 -0.071 0.000 1.338 79 H HN 0.710 nan 8.280 nan 0.000 0.370 80 S N 1.767 117.496 115.700 0.049 0.000 2.546 80 S HA 0.039 4.509 4.470 -0.000 0.000 0.290 80 S C 1.467 176.111 174.600 0.074 0.000 1.262 80 S CA -0.450 57.787 58.200 0.061 0.000 1.083 80 S CB 0.811 64.048 63.200 0.063 0.000 0.859 80 S HN 0.249 nan 8.310 nan 0.000 0.495 81 R N 1.890 122.428 120.500 0.063 0.000 2.328 81 R HA 0.112 4.452 4.340 -0.000 0.000 0.200 81 R C 0.099 176.444 176.300 0.075 0.000 0.983 81 R CA 0.201 56.336 56.100 0.059 0.000 1.062 81 R CB -0.489 29.835 30.300 0.040 0.000 0.956 81 R HN 0.651 nan 8.270 nan 0.000 0.479 82 E N 1.804 122.055 120.200 0.086 0.000 2.046 82 E HA 0.202 4.552 4.350 -0.000 0.000 0.279 82 E C -0.616 176.060 176.600 0.127 0.000 0.989 82 E CA -0.206 56.252 56.400 0.096 0.000 0.798 82 E CB 0.644 30.392 29.700 0.081 0.000 1.086 82 E HN 0.057 nan 8.360 nan 0.000 0.399 83 N N 1.828 120.615 118.700 0.144 0.000 2.277 83 N HA 0.259 4.999 4.740 -0.000 0.000 0.286 83 N C -1.596 174.038 175.510 0.208 0.000 1.140 83 N CA -0.454 52.703 53.050 0.177 0.000 0.799 83 N CB 2.461 41.080 38.487 0.220 0.000 1.596 83 N HN 0.179 nan 8.380 nan 0.000 0.473 84 V N 4.393 124.416 119.914 0.183 0.000 2.320 84 V HA 0.422 4.542 4.120 -0.000 0.000 0.268 84 V C -0.577 175.575 176.094 0.097 0.000 1.021 84 V CA -0.660 61.752 62.300 0.186 0.000 0.813 84 V CB -0.783 31.105 31.823 0.109 0.000 1.054 84 V HN 0.577 nan 8.190 nan 0.000 0.444 85 F N 5.679 125.454 119.950 -0.293 0.000 2.352 85 F HA 0.912 5.439 4.527 -0.000 0.000 0.304 85 F C -0.137 175.416 175.800 -0.412 0.000 1.215 85 F CA -0.434 57.189 58.000 -0.627 0.000 1.121 85 F CB 0.528 38.948 39.000 -0.967 0.000 1.329 85 F HN 0.459 nan 8.300 nan 0.000 0.528 86 F N -2.583 117.245 119.950 -0.204 0.000 3.652 86 F HA 0.500 5.027 4.527 -0.000 0.000 0.329 86 F C -1.776 173.848 175.800 -0.295 0.000 1.092 86 F CA -1.750 56.074 58.000 -0.293 0.000 0.841 86 F CB 0.514 39.374 39.000 -0.233 0.000 1.621 86 F HN 0.526 nan 8.300 nan 0.000 0.495 87 Q N -0.183 119.715 119.800 0.162 0.000 2.445 87 Q HA 0.481 4.821 4.340 -0.000 0.000 0.281 87 Q C -0.842 174.919 176.000 -0.398 0.000 1.101 87 Q CA -1.390 54.310 55.803 -0.171 0.000 0.833 87 Q CB 2.154 30.801 28.738 -0.152 0.000 1.416 87 Q HN 0.754 nan 8.270 nan 0.000 0.451 88 S N 1.399 116.738 115.700 -0.601 0.000 3.106 88 S HA -0.098 4.372 4.470 -0.000 0.000 0.363 88 S C 0.856 175.266 174.600 -0.317 0.000 1.191 88 S CA 0.006 57.893 58.200 -0.521 0.000 1.191 88 S CB 0.112 63.153 63.200 -0.264 0.000 0.884 88 S HN 0.404 nan 8.310 nan 0.000 0.526 89 Q N 2.776 122.376 119.800 -0.334 0.000 2.561 89 Q HA -0.094 4.246 4.340 -0.000 0.000 0.217 89 Q C 0.762 176.661 176.000 -0.168 0.000 0.980 89 Q CA 0.556 56.191 55.803 -0.281 0.000 0.927 89 Q CB -0.240 28.306 28.738 -0.320 0.000 0.980 89 Q HN 0.832 nan 8.270 nan 0.000 0.525 90 Q N 1.606 121.329 119.800 -0.128 0.000 2.369 90 Q HA 0.049 4.389 4.340 -0.000 0.000 0.247 90 Q C -0.392 175.564 176.000 -0.073 0.000 1.083 90 Q CA -0.377 55.382 55.803 -0.073 0.000 0.905 90 Q CB 0.512 29.230 28.738 -0.034 0.000 1.305 90 Q HN -0.113 nan 8.270 nan 0.000 0.465 91 R N 3.728 124.186 120.500 -0.069 0.000 4.576 91 R HA 0.109 4.449 4.340 -0.000 0.000 0.185 91 R C -0.265 176.011 176.300 -0.041 0.000 1.837 91 R CA 0.183 56.246 56.100 -0.061 0.000 1.520 91 R CB -0.892 29.371 30.300 -0.062 0.000 1.403 91 R HN 0.510 nan 8.270 nan 0.000 0.831 92 R N 1.448 121.929 120.500 -0.033 0.000 2.664 92 R HA 0.144 4.484 4.340 -0.000 0.000 0.286 92 R C 1.114 177.404 176.300 -0.016 0.000 0.967 92 R CA -0.672 55.417 56.100 -0.018 0.000 0.933 92 R CB 1.039 31.335 30.300 -0.007 0.000 1.146 92 R HN 0.033 nan 8.270 nan 0.000 0.468 93 K N 2.761 123.155 120.400 -0.011 0.000 2.103 93 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 93 K C 0.628 177.226 176.600 -0.003 0.000 1.048 93 K CA 1.760 58.041 56.287 -0.009 0.000 0.930 93 K CB -0.223 32.274 32.500 -0.006 0.000 0.716 93 K HN 0.729 nan 8.250 nan 0.000 0.444 94 D N 1.131 121.533 120.400 0.003 0.000 2.349 94 D HA -0.029 4.610 4.640 -0.000 0.000 0.224 94 D C -0.096 176.212 176.300 0.013 0.000 1.029 94 D CA 0.016 54.021 54.000 0.009 0.000 0.879 94 D CB -0.526 40.282 40.800 0.014 0.000 0.906 94 D HN -0.020 nan 8.370 nan 0.000 0.528 95 T N 1.400 115.958 114.554 0.006 0.000 2.906 95 T HA 0.095 4.445 4.350 -0.000 0.000 0.329 95 T C 0.724 175.433 174.700 0.015 0.000 1.091 95 T CA 0.251 62.355 62.100 0.007 0.000 1.127 95 T CB 0.989 69.846 68.868 -0.018 0.000 1.035 95 T HN 0.338 nan 8.240 nan 0.000 0.547 96 S N 1.495 117.215 115.700 0.033 0.000 2.722 96 S HA 0.515 4.985 4.470 -0.000 0.000 0.292 96 S C 0.175 174.797 174.600 0.037 0.000 1.135 96 S CA -1.066 57.161 58.200 0.045 0.000 1.003 96 S CB 0.863 64.107 63.200 0.073 0.000 1.067 96 S HN 0.598 nan 8.310 nan 0.000 0.546 97 M N 2.280 121.907 119.600 0.045 0.000 3.346 97 M HA 0.310 4.790 4.480 -0.000 0.000 0.240 97 M C -1.089 175.258 176.300 0.079 0.000 1.190 97 M CA -0.306 55.017 55.300 0.038 0.000 1.192 97 M CB 0.249 32.867 32.600 0.031 0.000 1.182 97 M HN 0.348 nan 8.290 nan 0.000 0.570 98 V N 1.482 121.475 119.914 0.132 0.000 2.617 98 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 98 V C 0.340 176.597 176.094 0.272 0.000 1.048 98 V CA -0.883 61.551 62.300 0.223 0.000 0.964 98 V CB 1.787 33.790 31.823 0.299 0.000 1.004 98 V HN 0.460 nan 8.190 nan 0.000 0.466 99 L N 3.296 124.660 121.223 0.236 0.000 2.399 99 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 99 L C -0.967 176.088 176.870 0.309 0.000 1.114 99 L CA -0.244 54.636 54.840 0.066 0.000 0.804 99 L CB 0.437 42.289 42.059 -0.346 0.000 1.146 99 L HN 0.424 nan 8.230 nan 0.000 0.451 100 F N 1.800 121.442 119.950 -0.514 0.000 2.513 100 F HA 0.442 4.969 4.527 -0.000 0.000 0.358 100 F C -0.271 175.007 175.800 -0.869 0.000 1.118 100 F CA -1.236 56.464 58.000 -0.498 0.000 1.037 100 F CB 0.690 39.492 39.000 -0.330 0.000 1.276 100 F HN 0.106 nan 8.300 nan 0.000 0.446 101 F N 1.854 121.420 119.950 -0.641 0.000 2.384 101 F HA 0.613 5.140 4.527 -0.000 0.000 0.338 101 F C 0.238 175.680 175.800 -0.595 0.000 1.103 101 F CA -1.362 56.219 58.000 -0.698 0.000 1.157 101 F CB 0.794 39.183 39.000 -1.019 0.000 1.167 101 F HN -0.038 nan 8.300 nan 0.000 0.529 102 V N 2.357 122.191 119.914 -0.133 0.000 2.444 102 V HA 0.184 4.304 4.120 -0.000 0.000 0.294 102 V C -0.294 175.859 176.094 0.098 0.000 1.022 102 V CA -1.139 61.149 62.300 -0.019 0.000 0.850 102 V CB 1.605 33.431 31.823 0.005 0.000 0.992 102 V HN 1.016 nan 8.190 nan 0.000 0.426 103 C N 6.020 125.424 119.300 0.174 0.000 2.590 103 C HA 0.162 4.622 4.460 -0.000 0.000 0.411 103 C C 1.931 176.999 174.990 0.130 0.000 1.420 103 C CA -0.061 59.072 59.018 0.192 0.000 1.643 103 C CB -1.001 26.869 27.740 0.218 0.000 2.528 103 C HN 0.903 nan 8.230 nan 0.000 0.606 104 L N 4.414 125.706 121.223 0.114 0.000 2.209 104 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 104 L C 1.634 178.549 176.870 0.076 0.000 1.094 104 L CA 0.881 55.775 54.840 0.090 0.000 0.790 104 L CB -0.529 41.580 42.059 0.084 0.000 0.932 104 L HN 0.672 nan 8.230 nan 0.000 0.447 105 S N -0.293 115.453 115.700 0.076 0.000 3.208 105 S HA 0.264 4.734 4.470 -0.000 0.000 0.195 105 S C 0.503 175.136 174.600 0.055 0.000 1.394 105 S CA 0.024 58.258 58.200 0.057 0.000 1.127 105 S CB 0.057 63.285 63.200 0.047 0.000 1.282 105 S HN 0.628 nan 8.310 nan 0.000 0.513 106 C N -1.639 117.700 119.300 0.065 0.000 6.248 106 C HA -0.035 4.425 4.460 -0.000 0.000 0.206 106 C C 0.504 175.552 174.990 0.096 0.000 1.060 106 C CA 0.255 59.313 59.018 0.066 0.000 1.127 106 C CB -1.222 26.551 27.740 0.055 0.000 2.212 106 C HN 0.658 nan 8.230 nan 0.000 0.681 107 S N 0.391 116.162 115.700 0.117 0.000 3.696 107 S HA -0.176 4.294 4.470 -0.000 0.000 0.302 107 S C -0.348 174.350 174.600 0.163 0.000 1.182 107 S CA 1.269 59.542 58.200 0.122 0.000 0.857 107 S CB -2.168 61.090 63.200 0.096 0.000 0.960 107 S HN 1.528 nan 8.310 nan 0.000 0.559 108 H N 1.171 120.305 119.070 0.105 0.000 2.652 108 H HA 0.579 5.135 4.556 -0.000 0.000 0.298 108 H C 0.115 175.568 175.328 0.208 0.000 1.076 108 H CA -0.427 55.698 56.048 0.129 0.000 1.360 108 H CB 0.253 30.074 29.762 0.099 0.000 1.421 108 H HN 0.409 nan 8.280 nan 0.000 0.464 109 I N 8.101 128.446 120.570 -0.374 0.000 2.308 109 I HA 0.129 4.299 4.170 -0.000 0.000 0.293 109 I C -0.581 175.313 176.117 -0.371 0.000 1.078 109 I CA -0.304 60.827 61.300 -0.281 0.000 1.292 109 I CB -0.433 37.496 38.000 -0.117 0.000 1.423 109 I HN 0.435 nan 8.210 nan 0.000 0.493 110 F N 3.208 122.977 119.950 -0.301 0.000 2.563 110 F HA 0.739 5.266 4.527 -0.000 0.000 0.316 110 F C 0.183 175.943 175.800 -0.067 0.000 1.076 110 F CA -0.727 57.145 58.000 -0.213 0.000 0.921 110 F CB 0.725 39.640 39.000 -0.141 0.000 1.209 110 F HN 0.211 nan 8.300 nan 0.000 0.462 111 T N 0.159 114.704 114.554 -0.015 0.000 2.833 111 T HA 0.400 4.750 4.350 -0.000 0.000 0.312 111 T C 0.436 175.250 174.700 0.190 0.000 1.085 111 T CA 0.002 62.086 62.100 -0.026 0.000 0.955 111 T CB 0.700 69.496 68.868 -0.120 0.000 1.353 111 T HN 0.831 nan 8.240 nan 0.000 0.544 112 S N -1.132 114.699 115.700 0.218 0.000 3.025 112 S HA 0.202 4.672 4.470 -0.000 0.000 0.251 112 S C -0.846 173.839 174.600 0.142 0.000 0.954 112 S CA -0.667 57.656 58.200 0.205 0.000 1.092 112 S CB -0.075 63.347 63.200 0.370 0.000 1.079 112 S HN 0.549 nan 8.310 nan 0.000 0.543 113 D N 1.741 122.202 120.400 0.101 0.000 2.317 113 D HA 0.339 4.979 4.640 -0.000 0.000 0.252 113 D C 0.171 176.504 176.300 0.056 0.000 1.174 113 D CA 0.164 54.210 54.000 0.077 0.000 0.866 113 D CB 1.450 42.280 40.800 0.050 0.000 1.127 113 D HN 0.170 nan 8.370 nan 0.000 0.467 114 Q N 2.233 122.065 119.800 0.054 0.000 2.189 114 Q HA 0.203 4.543 4.340 -0.000 0.000 0.221 114 Q C 0.487 176.507 176.000 0.034 0.000 0.848 114 Q CA 0.159 55.986 55.803 0.039 0.000 1.007 114 Q CB 0.650 29.411 28.738 0.037 0.000 1.116 114 Q HN 0.406 nan 8.270 nan 0.000 0.481 115 K N -1.274 119.148 120.400 0.036 0.000 2.665 115 K HA 0.240 4.560 4.320 -0.000 0.000 0.197 115 K C -0.138 176.480 176.600 0.029 0.000 1.463 115 K CA -0.017 56.289 56.287 0.032 0.000 1.107 115 K CB 0.846 33.368 32.500 0.036 0.000 1.584 115 K HN 0.043 nan 8.250 nan 0.000 0.558 116 N N 1.777 120.496 118.700 0.032 0.000 2.370 116 N HA 0.262 5.002 4.740 -0.000 0.000 0.303 116 N C -1.094 174.427 175.510 0.018 0.000 1.103 116 N CA -0.456 52.610 53.050 0.027 0.000 0.848 116 N CB 1.841 40.347 38.487 0.032 0.000 1.235 116 N HN -0.194 nan 8.380 nan 0.000 0.496 117 K N 1.589 121.998 120.400 0.014 0.000 2.483 117 K HA 0.394 4.714 4.320 -0.000 0.000 0.256 117 K C -0.200 176.403 176.600 0.005 0.000 0.961 117 K CA -0.382 55.910 56.287 0.010 0.000 0.873 117 K CB 1.644 34.152 32.500 0.013 0.000 1.107 117 K HN 0.393 nan 8.250 nan 0.000 0.432 118 R N 0.557 121.051 120.500 -0.011 0.000 2.700 118 R HA 0.549 4.889 4.340 -0.000 0.000 0.253 118 R C 0.118 176.418 176.300 0.001 0.000 1.091 118 R CA -0.827 55.262 56.100 -0.018 0.000 1.104 118 R CB 0.918 31.175 30.300 -0.072 0.000 1.202 118 R HN 0.407 nan 8.270 nan 0.000 0.532 119 T N -0.096 114.462 114.554 0.007 0.000 2.986 119 T HA 0.079 4.429 4.350 -0.000 0.000 0.264 119 T C -0.133 174.585 174.700 0.029 0.000 0.964 119 T CA -0.008 62.113 62.100 0.035 0.000 0.895 119 T CB 0.555 69.447 68.868 0.040 0.000 1.163 119 T HN 0.376 nan 8.240 nan 0.000 0.517 120 Q N 0.000 119.803 119.800 0.005 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 120 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481