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 3eke_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATCEKPKFLE YKTCVGDLTV VIAKALDEFK EFCIVNAANE HMTHGSGVAK DATA SEQUENCE AIADFCGLDF VEYCEDYVKK HGPQQRLVTP SFVKGIQCVN NVVGPRHGDN DATA SEQUENCE NLHEKLVAAY KNVLVDGVVN YVVPVLSLGI FGVDFKMSID AMREAFEGCT DATA SEQUENCE IRVLLFSLSQ EHIDYFDVTC K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.022 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 3 T N -0.166 114.387 114.554 -0.001 0.000 3.085 3 T HA -0.069 4.278 4.350 -0.005 0.000 0.263 3 T C 1.684 176.367 174.700 -0.030 0.000 1.127 3 T CA 1.952 64.057 62.100 0.009 0.000 1.103 3 T CB -0.691 68.228 68.868 0.084 0.000 0.921 3 T HN 1.098 nan 8.240 nan 0.000 0.510 4 C N 0.523 119.803 119.300 -0.032 0.000 2.697 4 C HA 0.451 4.908 4.460 -0.005 0.000 0.267 4 C C 0.759 175.713 174.990 -0.061 0.000 1.278 4 C CA -1.180 57.806 59.018 -0.054 0.000 1.708 4 C CB -1.211 26.503 27.740 -0.043 0.000 1.860 4 C HN 0.332 nan 8.230 nan 0.000 0.589 5 E N 1.211 121.377 120.200 -0.056 0.000 2.250 5 E HA 0.354 4.701 4.350 -0.005 0.000 0.269 5 E C -0.390 176.166 176.600 -0.075 0.000 1.018 5 E CA -0.539 55.826 56.400 -0.058 0.000 0.873 5 E CB 0.868 30.540 29.700 -0.047 0.000 1.134 5 E HN 0.317 nan 8.360 nan 0.000 0.403 6 K N 2.734 123.092 120.400 -0.070 0.000 2.527 6 K HA 0.019 4.336 4.320 -0.005 0.000 0.278 6 K C -2.028 174.515 176.600 -0.094 0.000 0.981 6 K CA -0.780 55.461 56.287 -0.077 0.000 1.009 6 K CB -0.115 32.352 32.500 -0.055 0.000 0.895 6 K HN 0.327 nan 8.250 nan 0.000 0.493 7 P HA 0.040 nan 4.420 nan 0.000 0.274 7 P C -0.419 176.769 177.300 -0.187 0.000 1.246 7 P CA -0.207 62.780 63.100 -0.190 0.000 0.795 7 P CB 0.732 32.289 31.700 -0.239 0.000 1.006 8 K N 0.115 120.353 120.400 -0.269 0.000 2.209 8 K HA -0.022 4.295 4.320 -0.005 0.000 0.204 8 K C 0.578 177.178 176.600 0.001 0.000 1.048 8 K CA 1.492 57.700 56.287 -0.132 0.000 0.940 8 K CB -0.443 32.018 32.500 -0.065 0.000 0.729 8 K HN 0.553 nan 8.250 nan 0.000 0.451 9 F N -3.331 116.611 119.950 -0.013 0.000 2.858 9 F HA 0.272 4.796 4.527 -0.005 0.000 0.319 9 F C -1.241 174.537 175.800 -0.037 0.000 1.166 9 F CA -2.008 55.983 58.000 -0.017 0.000 0.899 9 F CB 0.255 39.254 39.000 -0.001 0.000 1.332 9 F HN -0.364 nan 8.300 nan 0.000 0.461 10 L N 2.076 123.426 121.223 0.212 0.000 2.628 10 L HA 0.219 4.556 4.340 -0.005 0.000 0.274 10 L C -0.484 176.395 176.870 0.015 0.000 1.209 10 L CA 0.896 55.751 54.840 0.025 0.000 0.930 10 L CB -0.271 41.806 42.059 0.030 0.000 1.183 10 L HN 0.672 nan 8.230 nan 0.000 0.492 11 E N 4.398 124.502 120.200 -0.160 0.000 2.238 11 E HA 0.409 4.755 4.350 -0.005 0.000 0.267 11 E C -1.568 174.945 176.600 -0.146 0.000 0.887 11 E CA -0.671 55.688 56.400 -0.069 0.000 0.769 11 E CB 1.641 31.309 29.700 -0.053 0.000 1.187 11 E HN 0.463 nan 8.360 nan 0.000 0.416 12 Y N 0.905 121.324 120.300 0.200 0.000 2.468 12 Y HA 0.457 5.004 4.550 -0.005 0.000 0.342 12 Y C -0.009 175.958 175.900 0.112 0.000 1.021 12 Y CA -0.726 57.484 58.100 0.183 0.000 1.079 12 Y CB 1.875 40.537 38.460 0.337 0.000 1.226 12 Y HN 0.257 nan 8.280 nan 0.000 0.460 13 K N 0.523 121.049 120.400 0.211 0.000 2.395 13 K HA 0.742 5.059 4.320 -0.005 0.000 0.247 13 K C -1.049 175.521 176.600 -0.049 0.000 0.973 13 K CA -1.029 55.287 56.287 0.048 0.000 0.828 13 K CB 2.338 34.792 32.500 -0.076 0.000 1.272 13 K HN 0.707 nan 8.250 nan 0.000 0.439 14 T N -2.606 111.902 114.554 -0.075 0.000 2.906 14 T HA 0.577 4.924 4.350 -0.005 0.000 0.295 14 T C -1.053 173.616 174.700 -0.051 0.000 1.061 14 T CA -0.802 61.234 62.100 -0.106 0.000 1.000 14 T CB 1.387 70.177 68.868 -0.130 0.000 1.103 14 T HN 0.675 nan 8.240 nan 0.000 0.486 15 C N 2.734 122.030 119.300 -0.007 0.000 2.516 15 C HA 0.653 5.110 4.460 -0.005 0.000 0.338 15 C C -0.720 174.311 174.990 0.067 0.000 1.132 15 C CA -0.400 58.626 59.018 0.013 0.000 1.310 15 C CB 0.162 27.898 27.740 -0.008 0.000 1.898 15 C HN 0.912 nan 8.230 nan 0.000 0.452 16 V N 6.683 126.619 119.914 0.036 0.000 2.353 16 V HA 0.823 4.940 4.120 -0.005 0.000 0.264 16 V C 0.940 177.065 176.094 0.052 0.000 1.049 16 V CA 1.143 63.468 62.300 0.042 0.000 0.896 16 V CB 0.317 32.148 31.823 0.013 0.000 1.025 16 V HN 1.307 nan 8.190 nan 0.000 0.475 17 G N 4.061 112.922 108.800 0.102 0.000 2.313 17 G HA2 0.437 4.393 3.960 -0.005 0.000 0.296 17 G HA3 0.437 4.393 3.960 -0.005 0.000 0.296 17 G C -1.588 173.408 174.900 0.160 0.000 1.356 17 G CA -0.369 44.783 45.100 0.087 0.000 0.833 17 G HN 0.645 nan 8.290 nan 0.000 0.552 18 D N -0.895 119.564 120.400 0.098 0.000 2.539 18 D HA 0.362 4.999 4.640 -0.005 0.000 0.280 18 D C 1.662 177.957 176.300 -0.009 0.000 1.208 18 D CA -0.869 53.211 54.000 0.133 0.000 1.088 18 D CB 0.427 41.287 40.800 0.100 0.000 1.149 18 D HN 0.386 nan 8.370 nan 0.000 0.596 19 L N -0.542 120.671 121.223 -0.017 0.000 2.056 19 L HA -0.150 4.187 4.340 -0.005 0.000 0.207 19 L C 1.881 178.583 176.870 -0.279 0.000 1.078 19 L CA 1.766 56.464 54.840 -0.237 0.000 0.749 19 L CB -0.806 41.206 42.059 -0.077 0.000 0.901 19 L HN 0.468 nan 8.230 nan 0.000 0.433 20 T N -0.106 114.394 114.554 -0.090 0.000 2.665 20 T HA -0.198 4.149 4.350 -0.005 0.000 0.268 20 T C 1.991 176.648 174.700 -0.071 0.000 1.035 20 T CA 1.778 63.872 62.100 -0.010 0.000 1.151 20 T CB -0.318 68.600 68.868 0.084 0.000 0.862 20 T HN 0.206 nan 8.240 nan 0.000 0.438 21 V N 0.561 120.422 119.914 -0.089 0.000 2.307 21 V HA -0.089 4.028 4.120 -0.005 0.000 0.245 21 V C 2.537 178.516 176.094 -0.192 0.000 1.045 21 V CA 1.229 63.470 62.300 -0.099 0.000 1.024 21 V CB -0.636 31.151 31.823 -0.059 0.000 0.651 21 V HN 0.310 nan 8.190 nan 0.000 0.449 22 V N -0.267 119.455 119.914 -0.319 0.000 2.427 22 V HA -0.214 3.903 4.120 -0.005 0.000 0.248 22 V C 2.123 177.942 176.094 -0.459 0.000 1.051 22 V CA 2.054 64.077 62.300 -0.461 0.000 1.048 22 V CB -0.171 31.127 31.823 -0.875 0.000 0.666 22 V HN 0.473 nan 8.190 nan 0.000 0.456 23 I N 0.147 120.457 120.570 -0.433 0.000 2.286 23 I HA -0.200 3.967 4.170 -0.005 0.000 0.248 23 I C 2.622 178.630 176.117 -0.182 0.000 1.115 23 I CA 1.415 62.510 61.300 -0.341 0.000 1.392 23 I CB -0.553 37.153 38.000 -0.489 0.000 1.065 23 I HN 0.379 nan 8.210 nan 0.000 0.418 24 A N 0.671 123.413 122.820 -0.131 0.000 1.898 24 A HA -0.255 4.062 4.320 -0.005 0.000 0.216 24 A C 2.379 179.887 177.584 -0.127 0.000 1.181 24 A CA 1.850 53.849 52.037 -0.063 0.000 0.620 24 A CB -0.494 18.486 19.000 -0.033 0.000 0.819 24 A HN 0.341 nan 8.150 nan 0.000 0.442 25 K N -0.270 120.011 120.400 -0.199 0.000 2.057 25 K HA -0.092 4.225 4.320 -0.005 0.000 0.207 25 K C 2.131 178.511 176.600 -0.366 0.000 1.049 25 K CA 1.290 57.429 56.287 -0.246 0.000 0.931 25 K CB -0.339 32.007 32.500 -0.258 0.000 0.714 25 K HN 0.350 nan 8.250 nan 0.000 0.440 26 A N 1.267 123.778 122.820 -0.516 0.000 1.902 26 A HA -0.115 4.202 4.320 -0.005 0.000 0.217 26 A C 2.117 179.470 177.584 -0.385 0.000 1.181 26 A CA 1.267 52.824 52.037 -0.799 0.000 0.623 26 A CB -0.628 17.454 19.000 -1.531 0.000 0.818 26 A HN 0.335 nan 8.150 nan 0.000 0.443 27 L N -0.680 120.487 121.223 -0.094 0.000 2.079 27 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 27 L C 2.331 179.238 176.870 0.060 0.000 1.081 27 L CA 1.858 56.803 54.840 0.176 0.000 0.752 27 L CB -0.402 41.764 42.059 0.177 0.000 0.896 27 L HN 0.508 nan 8.230 nan 0.000 0.433 28 D N -0.513 119.860 120.400 -0.044 0.000 2.183 28 D HA -0.142 4.494 4.640 -0.005 0.000 0.205 28 D C 1.985 178.238 176.300 -0.077 0.000 0.962 28 D CA 1.052 55.020 54.000 -0.052 0.000 0.849 28 D CB 0.293 41.048 40.800 -0.075 0.000 0.978 28 D HN 0.280 nan 8.370 nan 0.000 0.488 29 E N -1.624 118.470 120.200 -0.177 0.000 2.340 29 E HA 0.045 4.392 4.350 -0.005 0.000 0.198 29 E C 1.042 177.596 176.600 -0.077 0.000 0.961 29 E CA 0.124 56.402 56.400 -0.204 0.000 0.905 29 E CB 0.277 29.749 29.700 -0.380 0.000 0.884 29 E HN 0.283 nan 8.360 nan 0.000 0.491 30 F N 0.561 120.475 119.950 -0.059 0.000 2.559 30 F HA 0.152 4.676 4.527 -0.006 0.000 0.286 30 F C 1.270 177.103 175.800 0.055 0.000 1.108 30 F CA 0.276 58.270 58.000 -0.010 0.000 1.436 30 F CB 0.481 39.477 39.000 -0.006 0.000 1.130 30 F HN -0.249 nan 8.300 nan 0.000 0.584 31 K N -0.602 119.974 120.400 0.293 0.000 6.211 31 K HA -0.219 4.098 4.320 -0.005 0.000 0.464 31 K C -0.054 176.688 176.600 0.236 0.000 0.365 31 K CA 1.795 58.208 56.287 0.210 0.000 1.948 31 K CB -1.266 31.300 32.500 0.110 0.000 0.668 31 K HN 0.269 nan 8.250 nan 0.000 0.711 32 E N 0.423 120.750 120.200 0.211 0.000 2.234 32 E HA 0.655 5.001 4.350 -0.005 0.000 0.266 32 E C -0.317 176.319 176.600 0.060 0.000 0.877 32 E CA -0.576 55.847 56.400 0.038 0.000 0.758 32 E CB 1.436 31.096 29.700 -0.066 0.000 1.170 32 E HN 0.220 nan 8.360 nan 0.000 0.415 33 F N -1.096 118.752 119.950 -0.170 0.000 2.770 33 F HA 0.442 4.966 4.527 -0.005 0.000 0.313 33 F C -1.111 174.533 175.800 -0.260 0.000 1.154 33 F CA -1.414 56.415 58.000 -0.285 0.000 0.923 33 F CB 0.673 39.593 39.000 -0.134 0.000 1.301 33 F HN 0.410 nan 8.300 nan 0.000 0.449 34 C N 2.906 122.078 119.300 -0.215 0.000 2.350 34 C HA 0.797 5.254 4.460 -0.005 0.000 0.348 34 C C -0.080 175.008 174.990 0.163 0.000 1.260 34 C CA -0.550 58.375 59.018 -0.154 0.000 1.966 34 C CB 0.049 27.640 27.740 -0.249 0.000 2.380 34 C HN 0.801 nan 8.230 nan 0.000 0.535 35 I N 7.126 127.769 120.570 0.121 0.000 2.315 35 I HA 0.426 4.593 4.170 -0.005 0.000 0.291 35 I C -0.144 176.068 176.117 0.159 0.000 1.006 35 I CA 0.114 61.526 61.300 0.185 0.000 1.265 35 I CB 1.197 39.255 38.000 0.097 0.000 1.387 35 I HN 0.562 nan 8.210 nan 0.000 0.475 36 V N 7.649 127.702 119.914 0.231 0.000 2.488 36 V HA 0.301 4.418 4.120 -0.005 0.000 0.277 36 V C 0.130 176.333 176.094 0.180 0.000 1.046 36 V CA -0.504 61.920 62.300 0.207 0.000 0.986 36 V CB 0.875 32.842 31.823 0.240 0.000 0.989 36 V HN 0.804 nan 8.190 nan 0.000 0.475 37 N N 3.577 122.361 118.700 0.140 0.000 2.372 37 N HA 0.541 5.278 4.740 -0.005 0.000 0.291 37 N C -0.271 175.300 175.510 0.102 0.000 1.024 37 N CA -0.401 52.731 53.050 0.136 0.000 0.873 37 N CB 1.779 40.361 38.487 0.159 0.000 1.206 37 N HN 0.811 nan 8.380 nan 0.000 0.486 38 A N 2.639 125.508 122.820 0.082 0.000 2.539 38 A HA 0.624 4.941 4.320 -0.005 0.000 0.306 38 A C 0.218 177.841 177.584 0.065 0.000 1.392 38 A CA -0.376 51.683 52.037 0.037 0.000 1.060 38 A CB -0.913 18.093 19.000 0.009 0.000 1.134 38 A HN 0.779 nan 8.150 nan 0.000 0.542 39 A N 3.354 126.212 122.820 0.064 0.000 2.256 39 A HA 0.663 4.980 4.320 -0.005 0.000 0.318 39 A C 0.373 177.998 177.584 0.068 0.000 1.103 39 A CA -0.782 51.308 52.037 0.089 0.000 0.860 39 A CB 0.449 19.504 19.000 0.093 0.000 1.182 39 A HN 0.929 nan 8.150 nan 0.000 0.501 40 N N -0.243 118.509 118.700 0.087 0.000 2.489 40 N HA 0.120 4.857 4.740 -0.005 0.000 0.284 40 N C 0.284 175.822 175.510 0.046 0.000 1.158 40 N CA -0.381 52.714 53.050 0.074 0.000 0.965 40 N CB 1.565 40.115 38.487 0.106 0.000 1.195 40 N HN 0.764 nan 8.380 nan 0.000 0.506 41 E N 0.093 120.290 120.200 -0.004 0.000 2.197 41 E HA -0.278 4.069 4.350 -0.005 0.000 0.205 41 E C 0.407 176.857 176.600 -0.249 0.000 1.029 41 E CA 1.959 58.278 56.400 -0.136 0.000 0.828 41 E CB -0.177 29.392 29.700 -0.217 0.000 0.737 41 E HN 0.634 nan 8.360 nan 0.000 0.464 42 H N -1.427 117.679 119.070 0.060 0.000 2.526 42 H HA 0.159 4.712 4.556 -0.005 0.000 0.274 42 H C 0.151 175.526 175.328 0.078 0.000 0.999 42 H CA 0.191 56.278 56.048 0.065 0.000 1.157 42 H CB 0.452 30.245 29.762 0.051 0.000 1.407 42 H HN 0.047 nan 8.280 nan 0.000 0.568 43 M N 1.155 120.835 119.600 0.134 0.000 2.393 43 M HA -0.189 4.288 4.480 -0.005 0.000 0.201 43 M C 0.004 176.426 176.300 0.203 0.000 0.403 43 M CA 0.942 56.324 55.300 0.137 0.000 0.471 43 M CB -2.930 29.719 32.600 0.082 0.000 1.669 43 M HN 0.419 nan 8.290 nan 0.000 0.864 44 T N -1.118 113.561 114.554 0.208 0.000 2.899 44 T HA 0.602 4.949 4.350 -0.005 0.000 0.284 44 T C 0.787 175.623 174.700 0.227 0.000 1.004 44 T CA -0.194 62.027 62.100 0.201 0.000 1.043 44 T CB 1.399 70.318 68.868 0.085 0.000 1.013 44 T HN 0.544 nan 8.240 nan 0.000 0.518 45 H N -0.446 118.695 119.070 0.118 0.000 2.779 45 H HA 0.354 4.907 4.556 -0.005 0.000 0.230 45 H C 1.050 176.446 175.328 0.112 0.000 1.365 45 H CA -0.567 55.564 56.048 0.139 0.000 1.086 45 H CB -0.478 29.398 29.762 0.189 0.000 2.038 45 H HN 0.795 nan 8.280 nan 0.000 0.558 46 G N 1.290 110.039 108.800 -0.085 0.000 2.422 46 G HA2 -0.046 3.911 3.960 -0.005 0.000 0.218 46 G HA3 -0.046 3.911 3.960 -0.005 0.000 0.218 46 G C 0.470 175.382 174.900 0.020 0.000 1.140 46 G CA 0.845 45.900 45.100 -0.077 0.000 0.775 46 G HN 0.635 nan 8.290 nan 0.000 0.545 47 S N -2.832 112.908 115.700 0.067 0.000 2.596 47 S HA 0.687 5.154 4.470 -0.005 0.000 0.270 47 S C 0.185 174.850 174.600 0.109 0.000 1.155 47 S CA 0.325 58.574 58.200 0.083 0.000 0.827 47 S CB 1.749 64.987 63.200 0.064 0.000 1.130 47 S HN 1.800 nan 8.310 nan 0.000 0.467 48 G N 0.386 109.252 108.800 0.110 0.000 2.512 48 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.254 48 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.254 48 G C 0.645 175.628 174.900 0.138 0.000 1.199 48 G CA 0.511 45.683 45.100 0.120 0.000 0.941 48 G HN 1.771 nan 8.290 nan 0.000 0.569 49 V N 0.344 120.343 119.914 0.140 0.000 2.379 49 V HA 0.158 4.275 4.120 -0.005 0.000 0.245 49 V C 3.434 179.626 176.094 0.164 0.000 1.044 49 V CA 2.983 65.380 62.300 0.161 0.000 1.036 49 V CB -1.729 30.195 31.823 0.168 0.000 0.664 49 V HN 1.912 nan 8.190 nan 0.000 0.453 50 A N 0.838 123.760 122.820 0.170 0.000 1.869 50 A HA -0.351 3.966 4.320 -0.005 0.000 0.218 50 A C 2.393 180.139 177.584 0.269 0.000 1.203 50 A CA 2.797 54.967 52.037 0.221 0.000 0.638 50 A CB -0.711 18.420 19.000 0.218 0.000 0.831 50 A HN 0.551 nan 8.150 nan 0.000 0.450 51 K N -0.494 120.054 120.400 0.247 0.000 2.032 51 K HA -0.142 4.175 4.320 -0.005 0.000 0.209 51 K C 2.182 178.911 176.600 0.215 0.000 1.048 51 K CA 1.460 57.905 56.287 0.263 0.000 0.927 51 K CB -0.395 32.217 32.500 0.187 0.000 0.712 51 K HN 0.385 nan 8.250 nan 0.000 0.441 52 A N 1.348 124.272 122.820 0.174 0.000 1.908 52 A HA -0.158 4.159 4.320 -0.005 0.000 0.218 52 A C 2.120 179.793 177.584 0.148 0.000 1.181 52 A CA 1.656 53.787 52.037 0.156 0.000 0.627 52 A CB -0.553 18.530 19.000 0.139 0.000 0.818 52 A HN 0.378 nan 8.150 nan 0.000 0.445 53 I N -0.497 120.133 120.570 0.100 0.000 2.202 53 I HA -0.236 3.931 4.170 -0.005 0.000 0.242 53 I C 2.991 179.059 176.117 -0.081 0.000 1.091 53 I CA 0.927 62.210 61.300 -0.028 0.000 1.368 53 I CB -0.346 37.607 38.000 -0.078 0.000 1.058 53 I HN 0.358 nan 8.210 nan 0.000 0.410 54 A N 0.649 123.524 122.820 0.092 0.000 1.883 54 A HA -0.260 4.057 4.320 -0.005 0.000 0.217 54 A C 1.934 179.595 177.584 0.128 0.000 1.186 54 A CA 2.261 54.403 52.037 0.174 0.000 0.624 54 A CB -0.626 18.392 19.000 0.031 0.000 0.822 54 A HN 0.359 nan 8.150 nan 0.000 0.444 55 D N -1.513 118.976 120.400 0.148 0.000 2.149 55 D HA -0.073 4.563 4.640 -0.005 0.000 0.201 55 D C 1.611 177.963 176.300 0.086 0.000 0.972 55 D CA 0.964 55.036 54.000 0.120 0.000 0.835 55 D CB -0.380 40.497 40.800 0.128 0.000 0.966 55 D HN 0.511 nan 8.370 nan 0.000 0.476 56 F N 0.806 120.744 119.950 -0.020 0.000 2.128 56 F HA -0.162 4.362 4.527 -0.005 0.000 0.295 56 F C 2.222 177.989 175.800 -0.055 0.000 1.100 56 F CA 1.129 59.106 58.000 -0.038 0.000 1.260 56 F CB 0.009 38.975 39.000 -0.057 0.000 1.009 56 F HN -0.048 nan 8.300 nan 0.000 0.476 57 C N 0.591 119.970 119.300 0.132 0.000 2.475 57 C HA 0.449 4.906 4.460 -0.005 0.000 0.279 57 C C 1.292 176.341 174.990 0.098 0.000 1.322 57 C CA 0.783 59.836 59.018 0.058 0.000 1.734 57 C CB -1.231 26.348 27.740 -0.267 0.000 2.005 57 C HN 0.870 nan 8.230 nan 0.000 0.495 58 G N -0.699 108.162 108.800 0.101 0.000 2.466 58 G HA2 -0.130 3.826 3.960 -0.005 0.000 0.316 58 G HA3 -0.130 3.826 3.960 -0.005 0.000 0.316 58 G C 0.196 175.139 174.900 0.073 0.000 1.270 58 G CA -0.095 45.041 45.100 0.059 0.000 0.982 58 G HN 0.197 nan 8.290 nan 0.000 0.506 59 L N -0.016 121.204 121.223 -0.005 0.000 2.156 59 L HA 0.013 4.350 4.340 -0.005 0.000 0.208 59 L C 2.351 179.160 176.870 -0.102 0.000 1.095 59 L CA 2.403 57.224 54.840 -0.033 0.000 0.770 59 L CB -0.514 41.521 42.059 -0.041 0.000 0.914 59 L HN 0.655 nan 8.230 nan 0.000 0.439 60 D N -0.358 119.898 120.400 -0.241 0.000 2.144 60 D HA -0.233 4.404 4.640 -0.005 0.000 0.200 60 D C 1.849 177.875 176.300 -0.457 0.000 0.978 60 D CA 1.173 54.812 54.000 -0.601 0.000 0.833 60 D CB -0.181 39.864 40.800 -1.260 0.000 0.961 60 D HN 0.334 nan 8.370 nan 0.000 0.470 61 F N 1.554 121.376 119.950 -0.214 0.000 2.113 61 F HA -0.190 4.333 4.527 -0.005 0.000 0.297 61 F C 2.168 178.033 175.800 0.109 0.000 1.103 61 F CA 1.053 59.156 58.000 0.172 0.000 1.248 61 F CB -0.385 38.734 39.000 0.199 0.000 0.999 61 F HN -0.240 nan 8.300 nan 0.000 0.475 62 V N 0.705 120.584 119.914 -0.059 0.000 2.295 62 V HA -0.285 3.832 4.120 -0.005 0.000 0.246 62 V C 2.307 178.322 176.094 -0.132 0.000 1.049 62 V CA 2.366 64.537 62.300 -0.215 0.000 1.024 62 V CB -0.693 31.035 31.823 -0.159 0.000 0.648 62 V HN 0.360 nan 8.190 nan 0.000 0.447 63 E N -1.144 119.016 120.200 -0.067 0.000 2.110 63 E HA -0.266 4.081 4.350 -0.005 0.000 0.193 63 E C 2.069 178.672 176.600 0.004 0.000 0.988 63 E CA 1.654 58.035 56.400 -0.032 0.000 0.804 63 E CB -0.256 29.417 29.700 -0.045 0.000 0.745 63 E HN 0.748 nan 8.360 nan 0.000 0.458 64 Y N 0.543 120.791 120.300 -0.088 0.000 2.128 64 Y HA -0.333 4.213 4.550 -0.005 0.000 0.284 64 Y C 2.287 178.182 175.900 -0.008 0.000 1.154 64 Y CA 1.573 59.682 58.100 0.014 0.000 1.149 64 Y CB -0.199 38.341 38.460 0.134 0.000 0.976 64 Y HN 0.094 nan 8.280 nan 0.000 0.505 65 C N 0.269 119.591 119.300 0.036 0.000 2.446 65 C HA -0.128 4.328 4.460 -0.005 0.000 0.277 65 C C 2.503 177.515 174.990 0.036 0.000 1.275 65 C CA 1.181 60.189 59.018 -0.016 0.000 1.727 65 C CB -0.976 26.626 27.740 -0.230 0.000 2.010 65 C HN 0.598 nan 8.230 nan 0.000 0.486 66 E N 0.986 121.192 120.200 0.010 0.000 2.031 66 E HA -0.249 4.097 4.350 -0.005 0.000 0.193 66 E C 1.640 178.255 176.600 0.025 0.000 0.994 66 E CA 1.668 58.092 56.400 0.040 0.000 0.800 66 E CB -0.305 29.416 29.700 0.036 0.000 0.752 66 E HN 0.583 nan 8.360 nan 0.000 0.447 67 D N -0.245 120.145 120.400 -0.016 0.000 2.149 67 D HA -0.197 4.440 4.640 -0.005 0.000 0.198 67 D C 1.741 178.007 176.300 -0.057 0.000 0.990 67 D CA 0.929 54.893 54.000 -0.060 0.000 0.839 67 D CB -0.106 40.635 40.800 -0.098 0.000 0.948 67 D HN 0.160 nan 8.370 nan 0.000 0.460 68 Y N -0.063 120.161 120.300 -0.128 0.000 2.145 68 Y HA -0.200 4.347 4.550 -0.005 0.000 0.286 68 Y C 2.259 178.185 175.900 0.043 0.000 1.145 68 Y CA 1.367 59.459 58.100 -0.013 0.000 1.148 68 Y CB -0.190 38.247 38.460 -0.038 0.000 0.981 68 Y HN -0.101 nan 8.280 nan 0.000 0.507 69 V N 0.513 120.575 119.914 0.247 0.000 2.358 69 V HA -0.310 3.807 4.120 -0.005 0.000 0.246 69 V C 2.302 178.440 176.094 0.073 0.000 1.047 69 V CA 2.208 64.615 62.300 0.179 0.000 1.035 69 V CB -0.687 31.233 31.823 0.161 0.000 0.658 69 V HN 0.339 nan 8.190 nan 0.000 0.452 70 K N 0.432 120.846 120.400 0.024 0.000 2.020 70 K HA -0.266 4.051 4.320 -0.005 0.000 0.212 70 K C 2.190 178.715 176.600 -0.126 0.000 1.050 70 K CA 2.051 58.317 56.287 -0.035 0.000 0.929 70 K CB -0.161 32.312 32.500 -0.046 0.000 0.714 70 K HN 0.376 nan 8.250 nan 0.000 0.443 71 K N -1.278 118.962 120.400 -0.266 0.000 2.186 71 K HA -0.035 4.282 4.320 -0.005 0.000 0.202 71 K C 1.437 177.643 176.600 -0.658 0.000 1.052 71 K CA 0.915 56.880 56.287 -0.537 0.000 0.965 71 K CB 0.159 32.169 32.500 -0.816 0.000 0.746 71 K HN 0.365 nan 8.250 nan 0.000 0.457 72 H N -0.867 118.103 119.070 -0.167 0.000 2.893 72 H HA 0.224 4.777 4.556 -0.005 0.000 0.270 72 H C 0.704 176.020 175.328 -0.020 0.000 1.095 72 H CA 0.519 56.480 56.048 -0.145 0.000 1.186 72 H CB 0.974 30.530 29.762 -0.344 0.000 1.562 72 H HN 0.295 nan 8.280 nan 0.000 0.536 73 G N 2.196 111.043 108.800 0.077 0.000 2.829 73 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.628 73 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.628 73 G C -2.784 172.167 174.900 0.085 0.000 1.412 73 G CA -1.129 44.019 45.100 0.080 0.000 0.864 73 G HN 0.034 nan 8.290 nan 0.000 0.544 74 P HA 0.243 nan 4.420 nan 0.000 0.267 74 P C -0.425 176.851 177.300 -0.039 0.000 1.201 74 P CA 0.308 63.315 63.100 -0.155 0.000 0.775 74 P CB 0.542 32.025 31.700 -0.362 0.000 0.854 75 Q N 1.757 121.532 119.800 -0.043 0.000 2.347 75 Q HA 0.218 4.555 4.340 -0.005 0.000 0.271 75 Q C 0.445 176.430 176.000 -0.026 0.000 1.064 75 Q CA -0.654 55.148 55.803 -0.001 0.000 0.800 75 Q CB 2.153 30.898 28.738 0.011 0.000 1.304 75 Q HN 0.324 nan 8.270 nan 0.000 0.438 76 Q N 0.553 120.344 119.800 -0.015 0.000 2.376 76 Q HA 0.128 4.465 4.340 -0.005 0.000 0.206 76 Q C 0.137 176.130 176.000 -0.011 0.000 0.921 76 Q CA 0.590 56.383 55.803 -0.016 0.000 0.911 76 Q CB 0.973 29.704 28.738 -0.013 0.000 1.032 76 Q HN 0.426 nan 8.270 nan 0.000 0.510 77 R N 0.329 120.824 120.500 -0.009 0.000 2.512 77 R HA 0.417 4.754 4.340 -0.005 0.000 0.291 77 R C -1.936 174.348 176.300 -0.027 0.000 1.097 77 R CA -0.503 55.593 56.100 -0.006 0.000 0.940 77 R CB 0.853 31.155 30.300 0.003 0.000 1.198 77 R HN 0.028 nan 8.270 nan 0.000 0.429 78 L N 5.481 126.681 121.223 -0.039 0.000 2.372 78 L HA 0.410 4.747 4.340 -0.005 0.000 0.273 78 L C -1.441 175.393 176.870 -0.059 0.000 0.989 78 L CA -0.556 54.221 54.840 -0.107 0.000 0.841 78 L CB 2.046 43.995 42.059 -0.184 0.000 1.225 78 L HN 0.381 nan 8.230 nan 0.000 0.414 79 V N 4.118 123.994 119.914 -0.062 0.000 2.389 79 V HA 0.529 4.646 4.120 -0.005 0.000 0.264 79 V C 0.641 176.687 176.094 -0.081 0.000 1.049 79 V CA 0.036 62.312 62.300 -0.040 0.000 0.932 79 V CB 0.743 32.552 31.823 -0.023 0.000 1.011 79 V HN 0.884 nan 8.190 nan 0.000 0.475 80 T N 4.044 118.542 114.554 -0.093 0.000 2.942 80 T HA 0.696 5.043 4.350 -0.005 0.000 0.289 80 T C -2.925 171.579 174.700 -0.327 0.000 1.044 80 T CA -2.571 59.374 62.100 -0.258 0.000 1.023 80 T CB 2.316 71.075 68.868 -0.182 0.000 1.123 80 T HN 0.343 nan 8.240 nan 0.000 0.512 81 P HA 0.161 nan 4.420 nan 0.000 0.270 81 P C 0.717 177.784 177.300 -0.389 0.000 1.223 81 P CA -0.320 62.389 63.100 -0.652 0.000 0.785 81 P CB 0.579 31.574 31.700 -1.175 0.000 0.923 82 S N 1.007 116.480 115.700 -0.379 0.000 2.441 82 S HA 0.058 4.525 4.470 -0.005 0.000 0.224 82 S C 0.556 175.177 174.600 0.036 0.000 1.043 82 S CA 0.083 58.196 58.200 -0.145 0.000 0.948 82 S CB -0.907 62.175 63.200 -0.197 0.000 0.810 82 S HN 0.356 nan 8.310 nan 0.000 0.504 83 F N 0.335 120.270 119.950 -0.026 0.000 3.043 83 F HA -0.121 4.403 4.527 -0.005 0.000 0.290 83 F C -0.487 175.303 175.800 -0.018 0.000 0.844 83 F CA 0.197 58.192 58.000 -0.008 0.000 1.184 83 F CB -2.160 36.863 39.000 0.037 0.000 1.246 83 F HN 0.142 nan 8.300 nan 0.000 0.536 84 V N -0.186 119.743 119.914 0.026 0.000 2.623 84 V HA 0.257 4.374 4.120 -0.005 0.000 0.304 84 V C 0.381 176.451 176.094 -0.040 0.000 1.054 84 V CA -1.740 60.579 62.300 0.032 0.000 0.882 84 V CB 2.151 34.040 31.823 0.109 0.000 1.002 84 V HN 0.079 nan 8.190 nan 0.000 0.424 85 K N 2.277 122.665 120.400 -0.019 0.000 2.484 85 K HA 0.370 4.687 4.320 -0.005 0.000 0.280 85 K C 1.279 177.837 176.600 -0.070 0.000 1.013 85 K CA 1.245 57.506 56.287 -0.044 0.000 1.029 85 K CB 0.514 33.006 32.500 -0.013 0.000 0.902 85 K HN 1.189 nan 8.250 nan 0.000 0.481 86 G N 2.894 111.619 108.800 -0.125 0.000 2.241 86 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.244 86 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.244 86 G C 0.169 174.785 174.900 -0.472 0.000 0.998 86 G CA -0.224 44.775 45.100 -0.170 0.000 0.621 86 G HN 0.575 nan 8.290 nan 0.000 0.519 87 I N 1.790 122.070 120.570 -0.484 0.000 2.306 87 I HA 0.244 4.411 4.170 -0.005 0.000 0.288 87 I C 1.517 177.363 176.117 -0.452 0.000 1.036 87 I CA -0.535 60.343 61.300 -0.703 0.000 1.221 87 I CB 1.266 38.950 38.000 -0.526 0.000 1.385 87 I HN 0.139 nan 8.210 nan 0.000 0.472 88 Q N 4.120 123.648 119.800 -0.454 0.000 2.124 88 Q HA -0.084 4.253 4.340 -0.005 0.000 0.202 88 Q C 0.489 176.323 176.000 -0.278 0.000 0.977 88 Q CA 1.076 56.691 55.803 -0.315 0.000 0.850 88 Q CB 0.111 28.673 28.738 -0.292 0.000 0.901 88 Q HN 0.909 nan 8.270 nan 0.000 0.429 89 C N -4.893 114.241 119.300 -0.276 0.000 3.231 89 C HA 0.631 5.088 4.460 -0.005 0.000 0.343 89 C C -1.044 173.856 174.990 -0.149 0.000 1.349 89 C CA -1.381 57.512 59.018 -0.209 0.000 1.209 89 C CB 0.768 28.409 27.740 -0.165 0.000 1.475 89 C HN -0.072 nan 8.230 nan 0.000 0.460 90 V N 2.572 122.444 119.914 -0.071 0.000 2.409 90 V HA 0.487 4.604 4.120 -0.005 0.000 0.291 90 V C -0.362 175.768 176.094 0.060 0.000 1.020 90 V CA 0.061 62.368 62.300 0.012 0.000 0.848 90 V CB 1.431 33.307 31.823 0.089 0.000 0.990 90 V HN 0.853 nan 8.190 nan 0.000 0.430 91 N N 4.823 123.570 118.700 0.078 0.000 2.462 91 N HA 0.183 4.920 4.740 -0.005 0.000 0.242 91 N C -0.397 175.174 175.510 0.102 0.000 1.010 91 N CA -0.190 52.913 53.050 0.088 0.000 0.939 91 N CB 0.439 38.998 38.487 0.119 0.000 1.127 91 N HN 0.608 nan 8.380 nan 0.000 0.509 92 N N 3.174 121.930 118.700 0.094 0.000 2.439 92 N HA 0.116 4.853 4.740 -0.005 0.000 0.243 92 N C -0.806 174.737 175.510 0.054 0.000 1.088 92 N CA -0.128 52.980 53.050 0.098 0.000 0.940 92 N CB 1.339 39.891 38.487 0.108 0.000 1.180 92 N HN 0.199 nan 8.380 nan 0.000 0.505 93 V N 2.706 122.646 119.914 0.044 0.000 2.398 93 V HA 0.243 4.360 4.120 -0.005 0.000 0.286 93 V C 0.388 176.476 176.094 -0.010 0.000 1.026 93 V CA -0.835 61.469 62.300 0.006 0.000 0.868 93 V CB 1.987 33.800 31.823 -0.016 0.000 0.982 93 V HN 0.247 nan 8.190 nan 0.000 0.443 94 V N 5.007 124.910 119.914 -0.017 0.000 2.348 94 V HA 0.569 4.686 4.120 -0.005 0.000 0.270 94 V C 0.937 177.003 176.094 -0.047 0.000 1.037 94 V CA -0.023 62.266 62.300 -0.019 0.000 0.872 94 V CB 0.881 32.698 31.823 -0.011 0.000 1.002 94 V HN 0.964 nan 8.190 nan 0.000 0.464 95 G N 6.106 114.867 108.800 -0.064 0.000 2.535 95 G HA2 0.663 4.620 3.960 -0.005 0.000 0.303 95 G HA3 0.663 4.620 3.960 -0.005 0.000 0.303 95 G C -2.348 172.521 174.900 -0.051 0.000 1.237 95 G CA -1.076 43.968 45.100 -0.093 0.000 0.986 95 G HN 0.587 nan 8.290 nan 0.000 0.494 96 P HA 0.317 nan 4.420 nan 0.000 0.276 96 P C -0.769 176.533 177.300 0.003 0.000 1.261 96 P CA -0.393 62.695 63.100 -0.020 0.000 0.800 96 P CB 1.098 32.784 31.700 -0.022 0.000 1.066 97 R N -0.753 119.758 120.500 0.018 0.000 2.732 97 R HA 0.425 4.762 4.340 -0.005 0.000 0.278 97 R C 0.626 176.968 176.300 0.069 0.000 0.976 97 R CA -0.881 55.248 56.100 0.048 0.000 0.963 97 R CB 0.677 31.002 30.300 0.042 0.000 1.150 97 R HN 0.586 nan 8.270 nan 0.000 0.478 98 H N 0.354 119.427 119.070 0.004 0.000 2.897 98 H HA -0.029 4.524 4.556 -0.006 0.000 0.347 98 H C 1.107 176.439 175.328 0.006 0.000 1.068 98 H CA 2.246 58.297 56.048 0.004 0.000 1.426 98 H CB 0.781 30.548 29.762 0.009 0.000 1.410 98 H HN 0.930 nan 8.280 nan 0.000 0.597 99 G N 4.152 112.640 108.800 -0.521 0.000 2.212 99 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.266 99 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.266 99 G C 0.213 175.029 174.900 -0.140 0.000 0.978 99 G CA 0.445 45.364 45.100 -0.302 0.000 0.632 99 G HN 0.686 nan 8.290 nan 0.000 0.537 100 D N 1.533 121.878 120.400 -0.092 0.000 2.443 100 D HA 0.209 4.846 4.640 -0.005 0.000 0.234 100 D C 1.024 177.294 176.300 -0.051 0.000 1.172 100 D CA -0.067 53.904 54.000 -0.048 0.000 0.878 100 D CB 0.291 41.075 40.800 -0.028 0.000 1.204 100 D HN 0.321 nan 8.370 nan 0.000 0.453 101 N N 2.640 121.321 118.700 -0.031 0.000 2.407 101 N HA -0.083 4.654 4.740 -0.005 0.000 0.250 101 N C -0.015 175.485 175.510 -0.016 0.000 1.236 101 N CA 0.362 53.398 53.050 -0.023 0.000 0.879 101 N CB 0.039 38.518 38.487 -0.013 0.000 1.088 101 N HN 0.343 nan 8.380 nan 0.000 0.450 102 N N 0.757 119.453 118.700 -0.008 0.000 2.688 102 N HA -0.212 4.525 4.740 -0.005 0.000 0.258 102 N C 0.842 176.361 175.510 0.015 0.000 1.016 102 N CA 0.162 53.221 53.050 0.014 0.000 0.747 102 N CB -0.842 37.654 38.487 0.015 0.000 0.895 102 N HN 0.591 nan 8.380 nan 0.000 0.543 103 L N -0.219 121.011 121.223 0.011 0.000 2.046 103 L HA -0.232 4.105 4.340 -0.005 0.000 0.208 103 L C 2.459 179.349 176.870 0.033 0.000 1.077 103 L CA 2.120 56.965 54.840 0.007 0.000 0.747 103 L CB -0.303 41.752 42.059 -0.007 0.000 0.896 103 L HN 0.513 nan 8.230 nan 0.000 0.432 104 H N -0.018 119.043 119.070 -0.014 0.000 2.321 104 H HA -0.189 4.365 4.556 -0.003 0.000 0.300 104 H C 2.099 177.429 175.328 0.004 0.000 1.087 104 H CA 2.061 58.107 56.048 -0.004 0.000 1.319 104 H CB 0.075 29.829 29.762 -0.012 0.000 1.379 104 H HN 0.307 nan 8.280 nan 0.000 0.501 105 E N 0.172 120.318 120.200 -0.090 0.000 2.110 105 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 105 E C 2.057 178.584 176.600 -0.122 0.000 0.988 105 E CA 1.105 57.431 56.400 -0.123 0.000 0.804 105 E CB 0.047 29.750 29.700 0.004 0.000 0.745 105 E HN 0.514 nan 8.360 nan 0.000 0.458 106 K N 0.276 120.629 120.400 -0.077 0.000 2.228 106 K HA -0.000 4.317 4.320 -0.005 0.000 0.202 106 K C 2.083 178.635 176.600 -0.080 0.000 1.051 106 K CA 0.329 56.579 56.287 -0.062 0.000 0.960 106 K CB 0.148 32.625 32.500 -0.039 0.000 0.743 106 K HN 0.072 nan 8.250 nan 0.000 0.458 107 L N 0.298 121.467 121.223 -0.090 0.000 2.072 107 L HA -0.166 4.171 4.340 -0.005 0.000 0.205 107 L C 2.170 179.034 176.870 -0.010 0.000 1.079 107 L CA 0.852 55.660 54.840 -0.054 0.000 0.752 107 L CB -0.305 41.759 42.059 0.008 0.000 0.906 107 L HN -0.025 nan 8.230 nan 0.000 0.436 108 V N 0.078 119.914 119.914 -0.130 0.000 2.343 108 V HA -0.313 3.804 4.120 -0.005 0.000 0.247 108 V C 2.734 178.808 176.094 -0.034 0.000 1.051 108 V CA 1.857 64.094 62.300 -0.105 0.000 1.036 108 V CB -0.953 30.728 31.823 -0.236 0.000 0.654 108 V HN 0.492 nan 8.190 nan 0.000 0.451 109 A N -0.037 122.750 122.820 -0.055 0.000 1.902 109 A HA -0.113 4.204 4.320 -0.005 0.000 0.217 109 A C 2.441 180.007 177.584 -0.030 0.000 1.181 109 A CA 2.125 54.143 52.037 -0.030 0.000 0.623 109 A CB -0.805 18.175 19.000 -0.034 0.000 0.818 109 A HN 0.571 nan 8.150 nan 0.000 0.443 110 A N -1.201 121.573 122.820 -0.077 0.000 1.858 110 A HA -0.108 4.208 4.320 -0.005 0.000 0.216 110 A C 2.098 179.592 177.584 -0.149 0.000 1.190 110 A CA 1.679 53.628 52.037 -0.146 0.000 0.617 110 A CB -0.903 17.944 19.000 -0.256 0.000 0.827 110 A HN 0.575 nan 8.150 nan 0.000 0.443 111 Y N 0.191 120.444 120.300 -0.079 0.000 2.224 111 Y HA -0.143 4.403 4.550 -0.006 0.000 0.289 111 Y C 2.387 178.309 175.900 0.036 0.000 1.146 111 Y CA 1.747 59.786 58.100 -0.102 0.000 1.182 111 Y CB -0.214 38.019 38.460 -0.378 0.000 0.983 111 Y HN 0.255 nan 8.280 nan 0.000 0.524 112 K N -0.146 120.343 120.400 0.148 0.000 2.147 112 K HA -0.166 4.151 4.320 -0.005 0.000 0.205 112 K C 1.460 178.130 176.600 0.116 0.000 1.049 112 K CA 1.223 57.598 56.287 0.146 0.000 0.936 112 K CB -0.188 32.358 32.500 0.077 0.000 0.722 112 K HN 0.251 nan 8.250 nan 0.000 0.446 113 N N 0.676 119.420 118.700 0.075 0.000 2.520 113 N HA -0.089 4.647 4.740 -0.005 0.000 0.185 113 N C 1.492 177.046 175.510 0.074 0.000 1.068 113 N CA 0.472 53.554 53.050 0.053 0.000 0.911 113 N CB -0.029 38.469 38.487 0.019 0.000 0.961 113 N HN -0.038 nan 8.380 nan 0.000 0.446 114 V N 0.918 120.902 119.914 0.117 0.000 2.407 114 V HA -0.124 3.993 4.120 -0.005 0.000 0.248 114 V C 1.271 177.381 176.094 0.027 0.000 1.055 114 V CA 0.731 63.097 62.300 0.111 0.000 1.049 114 V CB -0.216 31.736 31.823 0.215 0.000 0.662 114 V HN 0.243 nan 8.190 nan 0.000 0.455 115 L N 0.998 122.188 121.223 -0.056 0.000 2.490 115 L HA 0.147 4.484 4.340 -0.005 0.000 0.274 115 L C -0.326 176.613 176.870 0.116 0.000 1.201 115 L CA 0.950 55.746 54.840 -0.074 0.000 0.869 115 L CB 0.732 42.750 42.059 -0.068 0.000 1.123 115 L HN 0.060 nan 8.230 nan 0.000 0.484 116 V N 2.543 122.599 119.914 0.238 0.000 2.525 116 V HA 0.121 4.237 4.120 -0.005 0.000 0.299 116 V C -0.059 176.089 176.094 0.090 0.000 1.034 116 V CA -1.120 61.263 62.300 0.138 0.000 0.863 116 V CB 2.007 33.898 31.823 0.113 0.000 0.999 116 V HN 0.737 nan 8.190 nan 0.000 0.423 117 D N 3.809 124.235 120.400 0.043 0.000 2.586 117 D HA 0.338 4.975 4.640 -0.005 0.000 0.234 117 D C 1.315 177.611 176.300 -0.007 0.000 1.132 117 D CA 2.302 56.313 54.000 0.018 0.000 0.860 117 D CB 0.706 41.511 40.800 0.008 0.000 1.159 117 D HN 1.034 nan 8.370 nan 0.000 0.490 118 G N 2.012 110.803 108.800 -0.016 0.000 2.225 118 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.254 118 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.254 118 G C 0.261 175.111 174.900 -0.083 0.000 0.988 118 G CA 0.249 45.322 45.100 -0.046 0.000 0.625 118 G HN 0.645 nan 8.290 nan 0.000 0.527 119 V N 0.886 120.747 119.914 -0.088 0.000 2.439 119 V HA 0.558 4.675 4.120 -0.005 0.000 0.282 119 V C 1.229 177.194 176.094 -0.215 0.000 1.039 119 V CA 0.044 62.203 62.300 -0.234 0.000 0.913 119 V CB 1.679 33.283 31.823 -0.366 0.000 0.983 119 V HN 0.104 nan 8.190 nan 0.000 0.460 120 V N 3.244 122.980 119.914 -0.297 0.000 3.455 120 V HA 0.224 4.341 4.120 -0.005 0.000 0.250 120 V C 0.394 176.315 176.094 -0.289 0.000 1.230 120 V CA 0.408 62.604 62.300 -0.174 0.000 1.105 120 V CB 0.307 32.033 31.823 -0.162 0.000 0.850 120 V HN 0.841 nan 8.190 nan 0.000 0.461 121 N N 0.312 118.651 118.700 -0.601 0.000 2.372 121 N HA 0.523 5.260 4.740 -0.005 0.000 0.291 121 N C -1.567 173.474 175.510 -0.782 0.000 1.024 121 N CA -0.186 52.367 53.050 -0.829 0.000 0.873 121 N CB 1.682 39.389 38.487 -1.300 0.000 1.206 121 N HN 0.226 nan 8.380 nan 0.000 0.486 122 Y N -0.438 119.657 120.300 -0.342 0.000 2.477 122 Y HA 0.431 4.978 4.550 -0.005 0.000 0.347 122 Y C -0.044 175.952 175.900 0.160 0.000 0.981 122 Y CA -1.100 56.982 58.100 -0.030 0.000 1.033 122 Y CB 1.839 40.266 38.460 -0.054 0.000 1.245 122 Y HN 0.086 nan 8.280 nan 0.000 0.455 123 V N 4.372 124.501 119.914 0.358 0.000 2.370 123 V HA 0.477 4.594 4.120 -0.005 0.000 0.279 123 V C -0.651 175.686 176.094 0.406 0.000 1.029 123 V CA -0.691 61.791 62.300 0.303 0.000 0.870 123 V CB 1.194 33.064 31.823 0.078 0.000 0.984 123 V HN 0.540 nan 8.190 nan 0.000 0.451 124 V N 8.038 128.223 119.914 0.453 0.000 2.531 124 V HA 0.504 4.621 4.120 -0.005 0.000 0.301 124 V C -2.293 173.954 176.094 0.255 0.000 1.034 124 V CA -1.677 60.865 62.300 0.403 0.000 0.865 124 V CB 2.318 34.404 31.823 0.439 0.000 0.995 124 V HN 0.703 nan 8.190 nan 0.000 0.424 125 P HA 0.341 nan 4.420 nan 0.000 0.281 125 P C -0.620 176.604 177.300 -0.126 0.000 1.264 125 P CA -0.470 62.346 63.100 -0.474 0.000 0.824 125 P CB 1.520 32.945 31.700 -0.459 0.000 1.092 126 V N 2.670 122.471 119.914 -0.187 0.000 2.439 126 V HA 0.026 4.143 4.120 -0.005 0.000 0.271 126 V C 0.944 177.012 176.094 -0.042 0.000 1.040 126 V CA -0.153 62.135 62.300 -0.021 0.000 1.002 126 V CB -0.548 31.224 31.823 -0.086 0.000 1.000 126 V HN 0.334 nan 8.190 nan 0.000 0.477 127 L N 4.613 125.864 121.223 0.047 0.000 2.462 127 L HA 0.175 4.512 4.340 -0.005 0.000 0.272 127 L C 0.872 177.709 176.870 -0.055 0.000 1.166 127 L CA 0.640 55.430 54.840 -0.083 0.000 0.880 127 L CB 0.814 42.710 42.059 -0.271 0.000 1.142 127 L HN 0.738 nan 8.230 nan 0.000 0.473 128 S N 2.566 118.224 115.700 -0.071 0.000 2.610 128 S HA 0.385 4.852 4.470 -0.005 0.000 0.273 128 S C 0.601 175.190 174.600 -0.019 0.000 1.274 128 S CA -0.735 57.431 58.200 -0.057 0.000 1.023 128 S CB 1.020 64.188 63.200 -0.055 0.000 0.962 128 S HN 0.460 nan 8.310 nan 0.000 0.523 129 L N 3.831 125.057 121.223 0.005 0.000 2.667 129 L HA 0.461 4.798 4.340 -0.005 0.000 0.232 129 L C 1.564 178.474 176.870 0.066 0.000 1.138 129 L CA 0.880 55.753 54.840 0.056 0.000 0.921 129 L CB -0.403 41.740 42.059 0.138 0.000 1.180 129 L HN 1.014 nan 8.230 nan 0.000 0.487 130 G N -1.383 107.437 108.800 0.033 0.000 3.714 130 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.146 130 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.146 130 G C -0.273 174.655 174.900 0.046 0.000 2.286 130 G CA -0.591 44.535 45.100 0.043 0.000 1.218 130 G HN -0.064 nan 8.290 nan 0.000 0.362 131 I N 2.648 123.235 120.570 0.029 0.000 2.365 131 I HA 0.444 4.611 4.170 -0.005 0.000 0.291 131 I C 0.409 176.601 176.117 0.124 0.000 1.004 131 I CA -1.401 59.942 61.300 0.073 0.000 1.311 131 I CB 0.548 38.570 38.000 0.037 0.000 1.401 131 I HN 0.280 nan 8.210 nan 0.000 0.491 132 F N 5.939 125.905 119.950 0.026 0.000 2.579 132 F HA 0.264 4.788 4.527 -0.006 0.000 0.397 132 F C 1.389 177.244 175.800 0.092 0.000 1.027 132 F CA 1.378 59.413 58.000 0.060 0.000 1.217 132 F CB 0.128 39.157 39.000 0.048 0.000 0.986 132 F HN 0.825 nan 8.300 nan 0.000 0.551 133 G N 3.521 112.280 108.800 -0.067 0.000 2.234 133 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.260 133 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.260 133 G C 0.085 175.107 174.900 0.202 0.000 0.987 133 G CA 0.012 45.209 45.100 0.161 0.000 0.625 133 G HN 0.833 nan 8.290 nan 0.000 0.532 134 V N 1.923 121.873 119.914 0.061 0.000 2.529 134 V HA 0.240 4.357 4.120 -0.005 0.000 0.292 134 V C 1.088 177.139 176.094 -0.071 0.000 1.028 134 V CA 0.366 62.633 62.300 -0.054 0.000 1.074 134 V CB 0.984 32.680 31.823 -0.212 0.000 0.958 134 V HN 0.414 nan 8.190 nan 0.000 0.481 135 D N 4.217 124.552 120.400 -0.107 0.000 6.610 135 D HA -0.258 4.379 4.640 -0.005 0.000 0.176 135 D C 0.976 177.155 176.300 -0.202 0.000 1.245 135 D CA 0.751 54.626 54.000 -0.210 0.000 0.811 135 D CB -0.282 40.401 40.800 -0.194 0.000 1.423 135 D HN 0.624 nan 8.370 nan 0.000 0.787 136 F N 0.731 120.517 119.950 -0.273 0.000 2.202 136 F HA -0.133 4.392 4.527 -0.003 0.000 0.301 136 F C 1.848 177.485 175.800 -0.271 0.000 1.082 136 F CA 0.814 58.589 58.000 -0.374 0.000 1.313 136 F CB -0.290 38.235 39.000 -0.791 0.000 1.024 136 F HN 0.043 nan 8.300 nan 0.000 0.495 137 K N 0.447 120.233 120.400 -1.023 0.000 2.057 137 K HA -0.121 4.196 4.320 -0.005 0.000 0.206 137 K C 2.234 178.663 176.600 -0.286 0.000 1.050 137 K CA 1.746 57.482 56.287 -0.919 0.000 0.935 137 K CB -0.370 31.361 32.500 -1.282 0.000 0.715 137 K HN 0.401 nan 8.250 nan 0.000 0.439 138 M N 0.660 120.122 119.600 -0.230 0.000 2.117 138 M HA -0.187 4.290 4.480 -0.005 0.000 0.262 138 M C 2.361 178.678 176.300 0.029 0.000 1.065 138 M CA 1.472 56.744 55.300 -0.047 0.000 1.114 138 M CB -0.020 32.569 32.600 -0.018 0.000 1.361 138 M HN 0.050 nan 8.290 nan 0.000 0.408 139 S N 0.540 116.252 115.700 0.020 0.000 2.356 139 S HA -0.119 4.348 4.470 -0.005 0.000 0.223 139 S C 1.695 176.319 174.600 0.040 0.000 1.032 139 S CA 1.452 59.724 58.200 0.119 0.000 1.005 139 S CB -0.398 62.871 63.200 0.114 0.000 0.867 139 S HN 0.551 nan 8.310 nan 0.000 0.449 140 I N 1.470 122.066 120.570 0.043 0.000 2.252 140 I HA -0.161 4.006 4.170 -0.005 0.000 0.245 140 I C 2.053 178.149 176.117 -0.036 0.000 1.102 140 I CA 1.311 62.626 61.300 0.025 0.000 1.385 140 I CB -0.444 37.724 38.000 0.280 0.000 1.064 140 I HN 0.250 nan 8.210 nan 0.000 0.414 141 D N 1.231 121.669 120.400 0.064 0.000 2.123 141 D HA -0.177 4.460 4.640 -0.005 0.000 0.196 141 D C 2.268 178.548 176.300 -0.035 0.000 0.992 141 D CA 1.625 55.645 54.000 0.034 0.000 0.833 141 D CB -0.280 40.574 40.800 0.091 0.000 0.954 141 D HN 0.353 nan 8.370 nan 0.000 0.455 142 A N 0.985 123.778 122.820 -0.046 0.000 1.908 142 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 142 A C 2.179 179.552 177.584 -0.351 0.000 1.181 142 A CA 1.729 53.702 52.037 -0.107 0.000 0.627 142 A CB -0.681 18.316 19.000 -0.005 0.000 0.818 142 A HN 0.247 nan 8.150 nan 0.000 0.445 143 M N -0.659 118.449 119.600 -0.820 0.000 2.080 143 M HA -0.224 4.252 4.480 -0.005 0.000 0.260 143 M C 2.306 178.138 176.300 -0.780 0.000 1.068 143 M CA 1.920 56.385 55.300 -1.392 0.000 1.109 143 M CB -0.251 31.449 32.600 -1.499 0.000 1.342 143 M HN 0.409 nan 8.290 nan 0.000 0.405 144 R N -0.159 120.142 120.500 -0.331 0.000 2.081 144 R HA -0.188 4.149 4.340 -0.005 0.000 0.235 144 R C 2.224 178.501 176.300 -0.039 0.000 1.131 144 R CA 1.943 58.008 56.100 -0.058 0.000 0.960 144 R CB -0.548 29.743 30.300 -0.015 0.000 0.856 144 R HN 0.596 nan 8.270 nan 0.000 0.436 145 E N 0.776 120.931 120.200 -0.076 0.000 2.051 145 E HA -0.199 4.148 4.350 -0.005 0.000 0.192 145 E C 1.977 178.560 176.600 -0.028 0.000 0.991 145 E CA 1.225 57.613 56.400 -0.020 0.000 0.799 145 E CB -0.057 29.648 29.700 0.008 0.000 0.748 145 E HN 0.344 nan 8.360 nan 0.000 0.449 146 A N 0.435 123.182 122.820 -0.122 0.000 1.908 146 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 146 A C 1.671 179.332 177.584 0.128 0.000 1.181 146 A CA 1.361 53.358 52.037 -0.068 0.000 0.627 146 A CB -0.605 18.272 19.000 -0.205 0.000 0.818 146 A HN 0.380 nan 8.150 nan 0.000 0.445 147 F N 0.118 120.070 119.950 0.003 0.000 2.765 147 F HA 0.236 4.761 4.527 -0.004 0.000 0.302 147 F C 0.893 176.698 175.800 0.009 0.000 1.111 147 F CA -0.807 57.188 58.000 -0.008 0.000 1.359 147 F CB -0.875 38.119 39.000 -0.009 0.000 1.097 147 F HN 0.349 nan 8.300 nan 0.000 0.577 148 E N 0.271 120.580 120.200 0.182 0.000 2.480 148 E HA 0.259 4.606 4.350 -0.005 0.000 0.258 148 E C 1.468 178.127 176.600 0.098 0.000 0.984 148 E CA 0.948 57.422 56.400 0.123 0.000 0.930 148 E CB 0.158 29.905 29.700 0.079 0.000 0.936 148 E HN 0.504 nan 8.360 nan 0.000 0.466 149 G N 3.386 112.238 108.800 0.087 0.000 2.245 149 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.264 149 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.264 149 G C 0.376 175.312 174.900 0.060 0.000 0.985 149 G CA 0.174 45.315 45.100 0.069 0.000 0.625 149 G HN 0.689 nan 8.290 nan 0.000 0.536 150 C N 1.997 121.325 119.300 0.047 0.000 2.676 150 C HA 0.534 4.991 4.460 -0.005 0.000 0.416 150 C C 1.510 176.485 174.990 -0.025 0.000 1.299 150 C CA 0.668 59.683 59.018 -0.005 0.000 2.048 150 C CB 0.430 28.132 27.740 -0.063 0.000 2.713 150 C HN 0.825 nan 8.230 nan 0.000 0.624 151 T N 1.361 115.895 114.554 -0.033 0.000 3.471 151 T HA 0.554 4.901 4.350 -0.005 0.000 0.355 151 T C -0.445 174.208 174.700 -0.079 0.000 1.775 151 T CA -0.246 61.829 62.100 -0.043 0.000 1.305 151 T CB -0.836 68.019 68.868 -0.022 0.000 1.171 151 T HN 0.672 nan 8.240 nan 0.000 0.776 152 I N -1.968 118.529 120.570 -0.123 0.000 3.095 152 I HA 0.746 4.913 4.170 -0.005 0.000 0.310 152 I C -1.074 174.942 176.117 -0.168 0.000 1.196 152 I CA -1.979 59.245 61.300 -0.127 0.000 0.985 152 I CB 2.369 40.257 38.000 -0.186 0.000 1.250 152 I HN 0.044 nan 8.210 nan 0.000 0.446 153 R N 2.481 122.897 120.500 -0.140 0.000 2.494 153 R HA 0.750 5.087 4.340 -0.005 0.000 0.305 153 R C -1.488 174.801 176.300 -0.018 0.000 0.959 153 R CA -0.953 55.085 56.100 -0.102 0.000 0.864 153 R CB 2.512 32.774 30.300 -0.063 0.000 1.159 153 R HN 0.480 nan 8.270 nan 0.000 0.446 154 V N 4.475 124.415 119.914 0.043 0.000 2.407 154 V HA 0.219 4.336 4.120 -0.005 0.000 0.291 154 V C -0.817 175.476 176.094 0.331 0.000 1.018 154 V CA -0.860 61.553 62.300 0.189 0.000 0.842 154 V CB 1.685 33.582 31.823 0.125 0.000 0.996 154 V HN 0.488 nan 8.190 nan 0.000 0.426 155 L N 6.964 128.410 121.223 0.372 0.000 2.288 155 L HA 0.549 4.886 4.340 -0.005 0.000 0.283 155 L C -0.579 176.419 176.870 0.214 0.000 1.072 155 L CA -0.180 54.775 54.840 0.191 0.000 0.862 155 L CB 0.782 42.855 42.059 0.023 0.000 1.245 155 L HN 0.619 nan 8.230 nan 0.000 0.432 156 L N 6.751 128.046 121.223 0.120 0.000 2.331 156 L HA 0.572 4.908 4.340 -0.005 0.000 0.278 156 L C -0.626 176.320 176.870 0.126 0.000 1.106 156 L CA 0.201 55.090 54.840 0.081 0.000 0.824 156 L CB 0.432 42.371 42.059 -0.199 0.000 1.142 156 L HN 0.591 nan 8.230 nan 0.000 0.443 157 F N 2.623 122.558 119.950 -0.025 0.000 2.603 157 F HA 0.875 5.399 4.527 -0.004 0.000 0.317 157 F C -0.556 175.247 175.800 0.004 0.000 1.066 157 F CA -0.682 57.300 58.000 -0.032 0.000 0.941 157 F CB 1.802 40.779 39.000 -0.038 0.000 1.291 157 F HN 0.517 nan 8.300 nan 0.000 0.472 158 S N 1.961 117.641 115.700 -0.034 0.000 2.552 158 S HA 0.385 4.852 4.470 -0.005 0.000 0.272 158 S C -0.511 174.108 174.600 0.032 0.000 1.150 158 S CA -0.568 57.575 58.200 -0.096 0.000 0.849 158 S CB 1.686 64.860 63.200 -0.043 0.000 1.113 158 S HN 0.922 nan 8.310 nan 0.000 0.458 159 L N 2.929 124.187 121.223 0.058 0.000 2.376 159 L HA 0.350 4.687 4.340 -0.005 0.000 0.219 159 L C 1.021 177.914 176.870 0.038 0.000 1.133 159 L CA 1.284 56.192 54.840 0.112 0.000 0.816 159 L CB -0.123 42.072 42.059 0.226 0.000 0.933 159 L HN 0.609 nan 8.230 nan 0.000 0.449 160 S N -1.332 114.295 115.700 -0.121 0.000 2.429 160 S HA 0.147 4.614 4.470 -0.005 0.000 0.302 160 S C 0.863 175.300 174.600 -0.273 0.000 1.115 160 S CA -0.570 57.451 58.200 -0.298 0.000 1.095 160 S CB 1.327 64.005 63.200 -0.870 0.000 0.987 160 S HN 0.332 nan 8.310 nan 0.000 0.474 161 Q N 3.798 123.516 119.800 -0.137 0.000 2.181 161 Q HA -0.177 4.160 4.340 -0.005 0.000 0.205 161 Q C 1.804 177.768 176.000 -0.060 0.000 0.980 161 Q CA 2.517 58.281 55.803 -0.065 0.000 0.862 161 Q CB -0.225 28.496 28.738 -0.029 0.000 0.905 161 Q HN 0.943 nan 8.270 nan 0.000 0.429 162 E N -1.446 118.675 120.200 -0.132 0.000 2.150 162 E HA -0.234 4.113 4.350 -0.005 0.000 0.193 162 E C 1.561 178.133 176.600 -0.047 0.000 0.985 162 E CA 1.071 57.430 56.400 -0.068 0.000 0.814 162 E CB -0.292 29.364 29.700 -0.074 0.000 0.752 162 E HN 0.728 nan 8.360 nan 0.000 0.466 163 H N 0.146 118.991 119.070 -0.376 0.000 2.321 163 H HA -0.105 4.448 4.556 -0.005 0.000 0.300 163 H C 2.066 177.445 175.328 0.084 0.000 1.087 163 H CA 0.997 56.873 56.048 -0.287 0.000 1.319 163 H CB 0.135 29.688 29.762 -0.349 0.000 1.379 163 H HN 0.228 nan 8.280 nan 0.000 0.501 164 I N 1.349 122.012 120.570 0.155 0.000 2.315 164 I HA -0.205 3.962 4.170 -0.005 0.000 0.248 164 I C 1.602 177.854 176.117 0.225 0.000 1.117 164 I CA 1.138 62.538 61.300 0.166 0.000 1.404 164 I CB -0.798 37.245 38.000 0.072 0.000 1.071 164 I HN 0.277 nan 8.210 nan 0.000 0.419 165 D N -0.151 120.356 120.400 0.179 0.000 2.144 165 D HA -0.226 4.411 4.640 -0.005 0.000 0.200 165 D C 2.102 178.525 176.300 0.206 0.000 0.978 165 D CA 1.069 55.167 54.000 0.163 0.000 0.833 165 D CB -0.380 40.501 40.800 0.134 0.000 0.961 165 D HN 0.342 nan 8.370 nan 0.000 0.470 166 Y N 0.609 121.027 120.300 0.196 0.000 2.181 166 Y HA -0.226 4.321 4.550 -0.006 0.000 0.288 166 Y C 2.120 178.087 175.900 0.112 0.000 1.146 166 Y CA 1.146 59.365 58.100 0.198 0.000 1.164 166 Y CB -0.639 38.056 38.460 0.391 0.000 0.982 166 Y HN -0.063 nan 8.280 nan 0.000 0.515 167 F N 1.307 121.220 119.950 -0.061 0.000 2.065 167 F HA -0.295 4.229 4.527 -0.005 0.000 0.298 167 F C 2.063 177.731 175.800 -0.220 0.000 1.112 167 F CA 2.404 60.284 58.000 -0.200 0.000 1.212 167 F CB -0.661 38.271 39.000 -0.114 0.000 0.975 167 F HN 0.056 nan 8.300 nan 0.000 0.476 168 D N 0.380 120.726 120.400 -0.090 0.000 2.116 168 D HA -0.191 4.446 4.640 -0.005 0.000 0.193 168 D C 2.460 178.604 176.300 -0.260 0.000 0.998 168 D CA 2.327 56.236 54.000 -0.151 0.000 0.836 168 D CB -0.906 39.917 40.800 0.038 0.000 0.951 168 D HN 0.419 nan 8.370 nan 0.000 0.449 169 V N -0.520 119.265 119.914 -0.214 0.000 3.041 169 V HA -0.034 4.083 4.120 -0.005 0.000 0.260 169 V C 1.906 177.831 176.094 -0.281 0.000 1.105 169 V CA 1.834 64.023 62.300 -0.186 0.000 1.125 169 V CB -0.936 30.835 31.823 -0.087 0.000 0.730 169 V HN 0.191 nan 8.190 nan 0.000 0.479 170 T N -3.306 110.970 114.554 -0.464 0.000 3.086 170 T HA 0.214 4.561 4.350 -0.005 0.000 0.250 170 T C 0.740 175.175 174.700 -0.443 0.000 1.074 170 T CA 0.115 61.933 62.100 -0.469 0.000 0.988 170 T CB -1.332 67.146 68.868 -0.649 0.000 0.988 170 T HN 0.501 nan 8.240 nan 0.000 0.530 171 C N 2.723 121.719 119.300 -0.507 0.000 2.648 171 C HA 0.522 4.979 4.460 -0.005 0.000 0.419 171 C C 0.751 175.602 174.990 -0.232 0.000 1.352 171 C CA -0.338 58.415 59.018 -0.442 0.000 1.816 171 C CB -0.709 26.771 27.740 -0.434 0.000 2.598 171 C HN 0.549 nan 8.230 nan 0.000 0.598 172 K N 0.000 120.305 120.400 -0.159 0.000 2.780 172 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 172 K CA 0.000 56.231 56.287 -0.094 0.000 0.838 172 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543