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 2hng_1_A DATA FIRST_RESID 4 DATA SEQUENCE AXNLKREQEF VSQYHFDARN FEWENENGAP ETKVDVNFQL LQHDQENQVT DATA SEQUENCE SLIVILSFXI VFDKFVISGT ISQVNHIDGR IVNEPSELNQ EEVETLARPC DATA SEQUENCE LNXLNRLTYE VTEIALDLPG INLEF 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.591 177.584 0.012 0.000 1.274 4 A CA 0.000 52.044 52.037 0.011 0.000 0.836 4 A CB 0.000 19.007 19.000 0.012 0.000 0.831 7 L N 1.881 123.131 121.223 0.045 0.000 2.317 7 L HA 0.534 4.874 4.340 -0.001 0.000 0.281 7 L C 0.054 176.969 176.870 0.075 0.000 1.024 7 L CA -0.860 54.016 54.840 0.061 0.000 0.810 7 L CB 1.467 43.557 42.059 0.051 0.000 1.240 7 L HN 0.129 nan 8.230 nan 0.000 0.427 8 K N 3.223 123.694 120.400 0.117 0.000 2.265 8 K HA 0.487 4.807 4.320 -0.001 0.000 0.267 8 K C -0.897 175.809 176.600 0.177 0.000 0.994 8 K CA -0.382 55.993 56.287 0.147 0.000 0.860 8 K CB 1.455 34.062 32.500 0.179 0.000 1.099 8 K HN 0.375 nan 8.250 nan 0.000 0.448 9 R N 2.157 122.730 120.500 0.122 0.000 2.514 9 R HA 0.325 4.665 4.340 -0.001 0.000 0.301 9 R C -0.068 176.291 176.300 0.099 0.000 0.962 9 R CA -0.976 55.176 56.100 0.087 0.000 0.882 9 R CB 1.548 31.885 30.300 0.061 0.000 1.143 9 R HN 0.542 nan 8.270 nan 0.000 0.452 10 E N 1.624 121.875 120.200 0.085 0.000 2.622 10 E HA 0.023 4.372 4.350 -0.001 0.000 0.255 10 E C -0.294 176.354 176.600 0.080 0.000 1.313 10 E CA -0.630 55.824 56.400 0.089 0.000 1.011 10 E CB 0.554 30.307 29.700 0.089 0.000 1.173 10 E HN 0.363 nan 8.360 nan 0.000 0.601 11 Q N 1.901 121.749 119.800 0.079 0.000 2.297 11 Q HA -0.021 4.319 4.340 -0.001 0.000 0.267 11 Q C -0.214 175.870 176.000 0.140 0.000 1.006 11 Q CA -0.294 55.562 55.803 0.089 0.000 0.896 11 Q CB 0.515 29.297 28.738 0.074 0.000 1.186 11 Q HN 0.211 nan 8.270 nan 0.000 0.392 12 E N 3.774 124.049 120.200 0.124 0.000 2.415 12 E HA 0.082 4.432 4.350 -0.001 0.000 0.262 12 E C -0.749 175.992 176.600 0.236 0.000 1.038 12 E CA -0.036 56.451 56.400 0.145 0.000 0.921 12 E CB 0.316 30.059 29.700 0.072 0.000 0.950 12 E HN 0.465 nan 8.360 nan 0.000 0.438 13 F N -0.783 119.188 119.950 0.035 0.000 2.601 13 F HA 0.497 5.023 4.527 -0.002 0.000 0.309 13 F C -1.576 174.260 175.800 0.059 0.000 1.089 13 F CA -1.450 56.574 58.000 0.040 0.000 0.940 13 F CB 1.175 40.194 39.000 0.033 0.000 1.273 13 F HN 0.102 nan 8.300 nan 0.000 0.450 14 V N 3.766 123.663 119.914 -0.028 0.000 2.385 14 V HA 0.237 4.357 4.120 -0.001 0.000 0.269 14 V C 0.455 176.524 176.094 -0.041 0.000 1.043 14 V CA 0.113 62.374 62.300 -0.064 0.000 0.906 14 V CB 0.493 32.365 31.823 0.083 0.000 0.995 14 V HN 1.051 nan 8.190 nan 0.000 0.467 15 S N 3.429 119.007 115.700 -0.203 0.000 2.371 15 S HA 0.078 4.548 4.470 -0.001 0.000 0.221 15 S C 0.448 175.065 174.600 0.027 0.000 1.036 15 S CA 0.596 58.777 58.200 -0.031 0.000 0.965 15 S CB 0.130 63.263 63.200 -0.112 0.000 0.845 15 S HN 0.825 nan 8.310 nan 0.000 0.475 16 Q N -0.919 118.869 119.800 -0.021 0.000 2.345 16 Q HA 0.584 4.923 4.340 -0.001 0.000 0.275 16 Q C -1.700 174.364 176.000 0.108 0.000 1.063 16 Q CA -0.436 55.355 55.803 -0.019 0.000 0.819 16 Q CB 2.334 30.889 28.738 -0.305 0.000 1.356 16 Q HN 0.358 nan 8.270 nan 0.000 0.418 17 Y N 1.324 121.704 120.300 0.133 0.000 2.315 17 Y HA 0.429 4.978 4.550 -0.002 0.000 0.324 17 Y C -1.534 174.596 175.900 0.384 0.000 1.062 17 Y CA -0.291 57.954 58.100 0.241 0.000 1.159 17 Y CB 1.096 39.700 38.460 0.240 0.000 1.145 17 Y HN 0.731 nan 8.280 nan 0.000 0.442 18 H N 6.079 124.985 119.070 -0.274 0.000 2.529 18 H HA 0.339 4.896 4.556 0.001 0.000 0.348 18 H C -1.620 173.622 175.328 -0.142 0.000 1.079 18 H CA -1.001 54.975 56.048 -0.119 0.000 1.198 18 H CB 2.218 31.915 29.762 -0.109 0.000 1.521 18 H HN 0.614 nan 8.280 nan 0.000 0.514 19 F N 3.741 123.683 119.950 -0.013 0.000 2.427 19 F HA 0.277 4.803 4.527 -0.002 0.000 0.346 19 F C -0.862 174.943 175.800 0.009 0.000 1.120 19 F CA -0.451 57.556 58.000 0.012 0.000 1.033 19 F CB 0.890 39.893 39.000 0.005 0.000 1.126 19 F HN 0.472 nan 8.300 nan 0.000 0.462 20 D N 5.515 125.720 120.400 -0.325 0.000 2.863 20 D HA 0.349 4.989 4.640 -0.001 0.000 0.245 20 D C -0.826 175.277 176.300 -0.328 0.000 1.211 20 D CA -0.378 53.498 54.000 -0.207 0.000 0.888 20 D CB 2.186 42.894 40.800 -0.153 0.000 1.483 20 D HN 0.741 nan 8.370 nan 0.000 0.533 21 A N 2.792 125.527 122.820 -0.141 0.000 2.498 21 A HA 0.166 4.486 4.320 -0.001 0.000 0.239 21 A C 0.598 178.086 177.584 -0.160 0.000 1.068 21 A CA -0.000 51.995 52.037 -0.069 0.000 0.766 21 A CB 0.292 19.324 19.000 0.053 0.000 1.003 21 A HN 0.480 nan 8.150 nan 0.000 0.497 22 R N 1.586 121.950 120.500 -0.226 0.000 2.590 22 R HA 0.075 4.415 4.340 -0.001 0.000 0.274 22 R C -0.079 175.895 176.300 -0.543 0.000 1.061 22 R CA -0.194 55.616 56.100 -0.483 0.000 1.081 22 R CB 0.360 30.198 30.300 -0.770 0.000 0.984 22 R HN 0.734 nan 8.270 nan 0.000 0.448 23 N N 3.262 121.704 118.700 -0.430 0.000 2.609 23 N HA 0.052 4.791 4.740 -0.001 0.000 0.234 23 N C -0.146 175.281 175.510 -0.139 0.000 1.001 23 N CA -0.189 52.743 53.050 -0.196 0.000 0.926 23 N CB 0.418 38.859 38.487 -0.076 0.000 1.130 23 N HN 0.419 nan 8.380 nan 0.000 0.510 24 F N 1.363 121.383 119.950 0.116 0.000 2.325 24 F HA 0.006 4.533 4.527 0.000 0.000 0.299 24 F C 2.193 178.056 175.800 0.104 0.000 1.090 24 F CA 0.465 58.529 58.000 0.106 0.000 1.392 24 F CB 0.014 39.055 39.000 0.068 0.000 1.053 24 F HN 0.492 nan 8.300 nan 0.000 0.521 25 E N -0.220 120.127 120.200 0.244 0.000 2.031 25 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 25 E C 2.128 178.824 176.600 0.159 0.000 0.994 25 E CA 1.775 58.276 56.400 0.168 0.000 0.800 25 E CB -0.778 29.006 29.700 0.140 0.000 0.752 25 E HN 0.430 nan 8.360 nan 0.000 0.447 26 W N 1.491 122.796 121.300 0.008 0.000 2.338 26 W HA -0.173 4.487 4.660 0.001 0.000 0.304 26 W C 1.907 178.422 176.519 -0.005 0.000 1.212 26 W CA 2.305 59.644 57.345 -0.011 0.000 1.264 26 W CB -0.067 29.370 29.460 -0.039 0.000 1.142 26 W HN 0.176 nan 8.180 nan 0.000 0.512 27 E N -0.445 119.921 120.200 0.278 0.000 2.204 27 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 27 E C 2.031 178.624 176.600 -0.012 0.000 0.989 27 E CA 1.056 57.536 56.400 0.134 0.000 0.824 27 E CB -0.683 29.159 29.700 0.236 0.000 0.756 27 E HN 0.429 nan 8.360 nan 0.000 0.477 28 N N 1.316 120.035 118.700 0.031 0.000 2.149 28 N HA -0.217 4.522 4.740 -0.001 0.000 0.188 28 N C 1.289 176.741 175.510 -0.097 0.000 1.019 28 N CA 1.155 54.202 53.050 -0.005 0.000 0.857 28 N CB 0.142 38.645 38.487 0.027 0.000 0.997 28 N HN 0.231 nan 8.380 nan 0.000 0.426 29 E N -0.929 119.158 120.200 -0.189 0.000 2.447 29 E HA 0.115 4.464 4.350 -0.001 0.000 0.195 29 E C 0.497 176.867 176.600 -0.383 0.000 1.028 29 E CA 0.127 56.377 56.400 -0.250 0.000 0.876 29 E CB 0.374 29.926 29.700 -0.247 0.000 0.885 29 E HN 0.369 nan 8.360 nan 0.000 0.500 30 N N -0.517 117.854 118.700 -0.549 0.000 2.129 30 N HA 0.122 4.861 4.740 -0.001 0.000 0.222 30 N C 0.124 175.403 175.510 -0.387 0.000 1.303 30 N CA 0.774 53.420 53.050 -0.672 0.000 0.897 30 N CB 2.036 39.563 38.487 -1.601 0.000 1.093 30 N HN 0.112 nan 8.380 nan 0.000 0.501 31 G N 1.051 109.712 108.800 -0.231 0.000 2.663 31 G HA2 0.134 4.093 3.960 -0.001 0.000 0.686 31 G HA3 0.134 4.093 3.960 -0.001 0.000 0.686 31 G C -0.654 174.269 174.900 0.038 0.000 1.246 31 G CA -0.483 44.577 45.100 -0.067 0.000 0.795 31 G HN 0.344 nan 8.290 nan 0.000 0.627 32 A N 2.660 125.523 122.820 0.073 0.000 2.371 32 A HA 0.839 5.159 4.320 -0.001 0.000 0.257 32 A C -0.900 176.743 177.584 0.099 0.000 1.089 32 A CA -0.452 51.654 52.037 0.115 0.000 0.794 32 A CB 0.155 19.216 19.000 0.103 0.000 1.029 32 A HN 0.907 nan 8.150 nan 0.000 0.488 33 P HA 0.219 nan 4.420 nan 0.000 0.272 33 P C -0.862 176.444 177.300 0.011 0.000 1.230 33 P CA -0.073 63.059 63.100 0.053 0.000 0.788 33 P CB 0.690 32.395 31.700 0.009 0.000 0.949 34 E N -0.004 120.194 120.200 -0.003 0.000 2.238 34 E HA 0.325 4.675 4.350 -0.001 0.000 0.267 34 E C -0.864 175.716 176.600 -0.034 0.000 0.887 34 E CA -0.873 55.514 56.400 -0.021 0.000 0.769 34 E CB 0.860 30.552 29.700 -0.013 0.000 1.187 34 E HN 0.159 nan 8.360 nan 0.000 0.416 35 T N 2.536 117.059 114.554 -0.052 0.000 2.902 35 T HA 0.128 4.477 4.350 -0.001 0.000 0.301 35 T C -0.220 174.464 174.700 -0.027 0.000 1.012 35 T CA 0.373 62.445 62.100 -0.046 0.000 1.151 35 T CB 0.172 68.997 68.868 -0.073 0.000 0.946 35 T HN 0.386 nan 8.240 nan 0.000 0.542 36 K N 2.457 122.853 120.400 -0.008 0.000 2.550 36 K HA 0.574 4.894 4.320 -0.001 0.000 0.252 36 K C -1.971 174.637 176.600 0.013 0.000 0.943 36 K CA -0.657 55.621 56.287 -0.014 0.000 0.806 36 K CB 1.611 34.098 32.500 -0.022 0.000 1.289 36 K HN 0.376 nan 8.250 nan 0.000 0.435 37 V N 3.437 123.341 119.914 -0.015 0.000 2.686 37 V HA 0.478 4.597 4.120 -0.001 0.000 0.306 37 V C -1.098 174.970 176.094 -0.044 0.000 1.065 37 V CA -0.800 61.502 62.300 0.004 0.000 0.894 37 V CB 2.008 33.783 31.823 -0.080 0.000 1.004 37 V HN 0.823 nan 8.190 nan 0.000 0.424 38 D N 2.325 122.711 120.400 -0.024 0.000 2.645 38 D HA 0.618 5.257 4.640 -0.001 0.000 0.228 38 D C -1.335 174.916 176.300 -0.081 0.000 1.148 38 D CA -0.285 53.680 54.000 -0.059 0.000 0.860 38 D CB 3.177 43.942 40.800 -0.060 0.000 1.548 38 D HN 0.267 nan 8.370 nan 0.000 0.460 39 V N 2.599 122.437 119.914 -0.128 0.000 2.487 39 V HA 0.412 4.532 4.120 -0.001 0.000 0.298 39 V C -0.060 175.824 176.094 -0.350 0.000 1.028 39 V CA -0.727 61.426 62.300 -0.245 0.000 0.860 39 V CB 1.709 33.386 31.823 -0.243 0.000 0.991 39 V HN 0.424 nan 8.190 nan 0.000 0.427 40 N N 2.805 121.235 118.700 -0.451 0.000 2.469 40 N HA 0.688 5.428 4.740 -0.001 0.000 0.286 40 N C -1.560 173.559 175.510 -0.652 0.000 1.275 40 N CA -0.379 52.422 53.050 -0.414 0.000 0.790 40 N CB 2.682 41.071 38.487 -0.162 0.000 1.446 40 N HN 0.405 nan 8.380 nan 0.000 0.501 41 F N 0.440 120.388 119.950 -0.002 0.000 2.556 41 F HA 0.345 4.872 4.527 -0.000 0.000 0.314 41 F C -0.128 175.670 175.800 -0.004 0.000 1.106 41 F CA -0.644 57.354 58.000 -0.003 0.000 0.911 41 F CB 2.003 41.003 39.000 -0.000 0.000 1.190 41 F HN 0.149 nan 8.300 nan 0.000 0.448 42 Q N 2.817 122.719 119.800 0.170 0.000 2.320 42 Q HA 0.514 4.853 4.340 -0.001 0.000 0.268 42 Q C -0.958 175.081 176.000 0.066 0.000 1.023 42 Q CA -0.340 55.519 55.803 0.094 0.000 0.744 42 Q CB 1.844 30.614 28.738 0.054 0.000 1.246 42 Q HN 0.581 nan 8.270 nan 0.000 0.462 43 L N 4.232 125.474 121.223 0.032 0.000 2.490 43 L HA -0.004 4.336 4.340 -0.001 0.000 0.274 43 L C 0.641 177.479 176.870 -0.054 0.000 1.201 43 L CA 0.459 55.272 54.840 -0.045 0.000 0.869 43 L CB 0.397 42.396 42.059 -0.100 0.000 1.123 43 L HN 0.732 nan 8.230 nan 0.000 0.484 44 L N 1.789 122.966 121.223 -0.076 0.000 2.526 44 L HA 0.266 4.606 4.340 -0.001 0.000 0.210 44 L C 0.397 177.225 176.870 -0.069 0.000 1.048 44 L CA 0.242 55.057 54.840 -0.043 0.000 0.852 44 L CB 0.364 42.422 42.059 -0.002 0.000 1.128 44 L HN 0.635 nan 8.230 nan 0.000 0.482 45 Q N -0.599 119.123 119.800 -0.131 0.000 2.503 45 Q HA 0.261 4.601 4.340 -0.001 0.000 0.268 45 Q C -1.609 174.275 176.000 -0.193 0.000 0.982 45 Q CA -0.544 55.192 55.803 -0.111 0.000 0.907 45 Q CB 1.776 30.511 28.738 -0.004 0.000 1.467 45 Q HN 0.226 nan 8.270 nan 0.000 0.394 46 H N 1.544 120.633 119.070 0.032 0.000 2.551 46 H HA 0.220 4.776 4.556 -0.000 0.000 0.321 46 H C -1.106 174.234 175.328 0.021 0.000 1.028 46 H CA -0.679 55.384 56.048 0.025 0.000 1.215 46 H CB 1.305 31.076 29.762 0.015 0.000 1.414 46 H HN 0.356 nan 8.280 nan 0.000 0.480 47 D N 3.208 123.689 120.400 0.135 0.000 2.456 47 D HA 0.010 4.650 4.640 -0.001 0.000 0.219 47 D C 0.683 177.023 176.300 0.066 0.000 1.126 47 D CA -0.146 53.900 54.000 0.076 0.000 0.890 47 D CB 0.874 41.702 40.800 0.047 0.000 1.025 47 D HN 0.543 nan 8.370 nan 0.000 0.511 48 Q N 2.804 122.636 119.800 0.054 0.000 2.050 48 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 48 Q C 1.398 177.408 176.000 0.017 0.000 0.980 48 Q CA 1.340 57.159 55.803 0.028 0.000 0.840 48 Q CB 0.065 28.813 28.738 0.017 0.000 0.898 48 Q HN 0.663 nan 8.270 nan 0.000 0.424 49 E N 0.749 120.959 120.200 0.016 0.000 2.070 49 E HA -0.190 4.160 4.350 -0.001 0.000 0.197 49 E C 1.465 178.070 176.600 0.009 0.000 1.004 49 E CA 1.517 57.923 56.400 0.010 0.000 0.805 49 E CB -0.195 29.509 29.700 0.008 0.000 0.744 49 E HN 0.441 nan 8.360 nan 0.000 0.451 50 N N -0.161 118.546 118.700 0.012 0.000 2.353 50 N HA -0.003 4.736 4.740 -0.001 0.000 0.185 50 N C -0.628 174.891 175.510 0.016 0.000 1.098 50 N CA -0.015 53.041 53.050 0.010 0.000 0.872 50 N CB 0.559 39.049 38.487 0.005 0.000 0.970 50 N HN -0.064 nan 8.380 nan 0.000 0.467 51 Q N -0.005 119.809 119.800 0.023 0.000 2.459 51 Q HA -0.134 4.206 4.340 -0.001 0.000 0.314 51 Q C -1.405 174.621 176.000 0.042 0.000 1.432 51 Q CA 0.508 56.327 55.803 0.027 0.000 0.823 51 Q CB -1.803 26.944 28.738 0.014 0.000 1.124 51 Q HN 0.141 nan 8.270 nan 0.000 0.392 52 V N 0.788 120.739 119.914 0.063 0.000 2.531 52 V HA 0.543 4.662 4.120 -0.001 0.000 0.301 52 V C 0.453 176.620 176.094 0.122 0.000 1.034 52 V CA -0.128 62.220 62.300 0.080 0.000 0.865 52 V CB 2.096 33.956 31.823 0.061 0.000 0.995 52 V HN 0.392 nan 8.190 nan 0.000 0.424 53 T N 2.741 117.372 114.554 0.129 0.000 2.767 53 T HA 0.514 4.864 4.350 -0.001 0.000 0.284 53 T C -0.101 174.653 174.700 0.090 0.000 0.973 53 T CA -0.305 61.872 62.100 0.128 0.000 0.996 53 T CB 1.055 70.047 68.868 0.208 0.000 0.927 53 T HN 0.584 nan 8.240 nan 0.000 0.456 54 S N 5.103 120.847 115.700 0.073 0.000 2.480 54 S HA 0.732 5.201 4.470 -0.001 0.000 0.286 54 S C -0.333 174.247 174.600 -0.034 0.000 1.180 54 S CA -0.885 57.361 58.200 0.077 0.000 1.075 54 S CB 0.473 63.812 63.200 0.231 0.000 0.996 54 S HN 0.885 nan 8.310 nan 0.000 0.487 55 L N 0.472 121.658 121.223 -0.062 0.000 2.506 55 L HA 0.698 5.038 4.340 -0.001 0.000 0.257 55 L C -1.492 175.397 176.870 0.030 0.000 0.964 55 L CA -1.159 53.683 54.840 0.003 0.000 0.836 55 L CB 1.231 43.314 42.059 0.040 0.000 1.384 55 L HN 0.473 nan 8.230 nan 0.000 0.410 56 I N 2.682 123.295 120.570 0.071 0.000 2.371 56 I HA 0.348 4.517 4.170 -0.001 0.000 0.290 56 I C -0.079 176.101 176.117 0.105 0.000 1.028 56 I CA -0.809 60.535 61.300 0.074 0.000 1.345 56 I CB 1.645 39.688 38.000 0.071 0.000 1.407 56 I HN 0.330 nan 8.210 nan 0.000 0.501 57 V N 7.872 127.830 119.914 0.072 0.000 2.432 57 V HA 0.372 4.492 4.120 -0.001 0.000 0.275 57 V C 0.123 176.144 176.094 -0.121 0.000 1.043 57 V CA -0.271 62.002 62.300 -0.046 0.000 0.925 57 V CB 1.154 32.998 31.823 0.034 0.000 0.985 57 V HN 0.475 nan 8.190 nan 0.000 0.466 58 I N 5.996 126.426 120.570 -0.234 0.000 2.410 58 I HA 0.387 4.556 4.170 -0.001 0.000 0.286 58 I C -0.814 175.206 176.117 -0.161 0.000 1.009 58 I CA -0.598 60.605 61.300 -0.162 0.000 1.111 58 I CB 1.849 39.767 38.000 -0.137 0.000 1.262 58 I HN 0.421 nan 8.210 nan 0.000 0.443 59 L N 6.568 127.748 121.223 -0.072 0.000 2.280 59 L HA 0.561 4.900 4.340 -0.001 0.000 0.287 59 L C -0.392 176.544 176.870 0.109 0.000 1.023 59 L CA 0.459 55.313 54.840 0.022 0.000 0.819 59 L CB 1.256 43.372 42.059 0.096 0.000 1.212 59 L HN 0.489 nan 8.230 nan 0.000 0.420 60 S N 5.053 120.782 115.700 0.049 0.000 2.549 60 S HA 0.882 5.352 4.470 -0.001 0.000 0.297 60 S C -0.783 173.857 174.600 0.066 0.000 1.115 60 S CA -0.359 57.794 58.200 -0.078 0.000 1.059 60 S CB 1.218 64.333 63.200 -0.141 0.000 1.046 60 S HN 0.560 nan 8.310 nan 0.000 0.506 64 V N 6.065 125.801 119.914 -0.297 0.000 2.370 64 V HA 0.518 4.638 4.120 -0.001 0.000 0.279 64 V C -0.262 175.505 176.094 -0.545 0.000 1.029 64 V CA -0.131 61.993 62.300 -0.293 0.000 0.870 64 V CB 1.198 32.920 31.823 -0.168 0.000 0.984 64 V HN 0.397 nan 8.190 nan 0.000 0.451 65 F N 1.367 121.047 119.950 -0.449 0.000 2.585 65 F HA 0.445 4.971 4.527 -0.001 0.000 0.350 65 F C 1.530 177.141 175.800 -0.316 0.000 1.074 65 F CA -0.707 56.986 58.000 -0.511 0.000 1.032 65 F CB 0.795 39.095 39.000 -1.167 0.000 1.330 65 F HN 0.405 nan 8.300 nan 0.000 0.495 66 D N 0.020 120.447 120.400 0.044 0.000 2.116 66 D HA -0.133 4.506 4.640 -0.001 0.000 0.193 66 D C 1.509 177.932 176.300 0.206 0.000 0.998 66 D CA 1.653 55.719 54.000 0.111 0.000 0.836 66 D CB 0.069 40.945 40.800 0.127 0.000 0.951 66 D HN 0.257 nan 8.370 nan 0.000 0.449 67 K N -0.668 119.845 120.400 0.188 0.000 2.373 67 K HA 0.177 4.497 4.320 -0.001 0.000 0.200 67 K C 0.338 177.078 176.600 0.234 0.000 1.054 67 K CA -0.170 56.306 56.287 0.315 0.000 1.065 67 K CB 0.955 33.677 32.500 0.371 0.000 0.886 67 K HN 0.249 nan 8.250 nan 0.000 0.546 68 F N -2.559 117.384 119.950 -0.012 0.000 2.711 68 F HA 0.666 5.193 4.527 -0.001 0.000 0.313 68 F C -1.071 174.645 175.800 -0.139 0.000 1.141 68 F CA -1.478 56.366 58.000 -0.260 0.000 0.941 68 F CB 1.010 39.628 39.000 -0.637 0.000 1.349 68 F HN -0.363 nan 8.300 nan 0.000 0.464 69 V N 2.974 122.793 119.914 -0.160 0.000 2.709 69 V HA 0.496 4.616 4.120 -0.001 0.000 0.308 69 V C -0.808 175.291 176.094 0.010 0.000 1.062 69 V CA -0.671 61.581 62.300 -0.080 0.000 0.901 69 V CB 1.915 33.667 31.823 -0.118 0.000 1.003 69 V HN 0.604 nan 8.190 nan 0.000 0.425 70 I N 3.258 123.922 120.570 0.156 0.000 2.354 70 I HA 0.641 4.811 4.170 -0.001 0.000 0.292 70 I C 0.220 176.420 176.117 0.138 0.000 0.989 70 I CA 0.234 61.620 61.300 0.143 0.000 1.188 70 I CB 1.434 39.622 38.000 0.312 0.000 1.342 70 I HN 0.638 nan 8.210 nan 0.000 0.457 71 S N 3.021 118.709 115.700 -0.018 0.000 2.627 71 S HA 0.993 5.462 4.470 -0.001 0.000 0.283 71 S C 0.043 174.302 174.600 -0.568 0.000 1.127 71 S CA -0.472 57.609 58.200 -0.199 0.000 0.863 71 S CB 2.828 65.889 63.200 -0.232 0.000 1.121 71 S HN 1.083 nan 8.310 nan 0.000 0.479 72 G N 0.238 108.329 108.800 -1.183 0.000 2.339 72 G HA2 0.399 4.358 3.960 -0.001 0.000 0.275 72 G HA3 0.399 4.358 3.960 -0.001 0.000 0.275 72 G C -1.691 172.453 174.900 -1.259 0.000 1.323 72 G CA -0.483 43.986 45.100 -1.051 0.000 0.927 72 G HN 0.815 nan 8.290 nan 0.000 0.486 73 T N 0.297 114.505 114.554 -0.577 0.000 3.032 73 T HA 0.656 5.005 4.350 -0.001 0.000 0.312 73 T C -0.703 173.957 174.700 -0.067 0.000 1.078 73 T CA -0.251 61.676 62.100 -0.288 0.000 1.028 73 T CB 1.382 70.094 68.868 -0.260 0.000 1.091 73 T HN 0.634 nan 8.240 nan 0.000 0.457 74 I N 1.948 122.543 120.570 0.042 0.000 2.647 74 I HA 0.654 4.823 4.170 -0.001 0.000 0.295 74 I C -0.211 175.806 176.117 -0.166 0.000 1.078 74 I CA -0.586 60.673 61.300 -0.068 0.000 1.048 74 I CB 2.347 40.413 38.000 0.111 0.000 1.239 74 I HN 0.551 nan 8.210 nan 0.000 0.421 75 S N 3.981 119.476 115.700 -0.340 0.000 2.661 75 S HA 0.633 5.102 4.470 -0.001 0.000 0.285 75 S C -1.232 173.347 174.600 -0.035 0.000 1.138 75 S CA -0.800 57.279 58.200 -0.201 0.000 0.855 75 S CB 2.546 65.609 63.200 -0.229 0.000 1.136 75 S HN 0.616 nan 8.310 nan 0.000 0.484 76 Q N 1.115 120.947 119.800 0.053 0.000 2.313 76 Q HA 0.415 4.754 4.340 -0.001 0.000 0.260 76 Q C -1.958 174.085 176.000 0.073 0.000 0.972 76 Q CA -0.433 55.433 55.803 0.105 0.000 0.886 76 Q CB 1.640 30.418 28.738 0.067 0.000 1.373 76 Q HN 0.538 nan 8.270 nan 0.000 0.416 77 V N 4.405 124.357 119.914 0.062 0.000 2.521 77 V HA 0.233 4.352 4.120 -0.001 0.000 0.286 77 V C 0.025 176.023 176.094 -0.160 0.000 1.034 77 V CA 0.204 62.472 62.300 -0.053 0.000 1.045 77 V CB 0.708 32.498 31.823 -0.055 0.000 0.974 77 V HN 0.667 nan 8.190 nan 0.000 0.480 78 N N 3.211 121.775 118.700 -0.225 0.000 2.269 78 N HA 0.461 5.200 4.740 -0.001 0.000 0.304 78 N C -1.190 174.086 175.510 -0.390 0.000 1.072 78 N CA -0.693 52.227 53.050 -0.215 0.000 0.802 78 N CB 1.950 40.421 38.487 -0.026 0.000 1.348 78 N HN 0.666 nan 8.380 nan 0.000 0.484 79 H N 1.986 121.081 119.070 0.042 0.000 2.539 79 H HA 0.373 4.928 4.556 -0.001 0.000 0.332 79 H C -0.128 175.216 175.328 0.026 0.000 1.031 79 H CA -0.299 55.767 56.048 0.030 0.000 1.206 79 H CB 1.636 31.413 29.762 0.025 0.000 1.446 79 H HN 0.380 nan 8.280 nan 0.000 0.496 80 I N 3.044 123.679 120.570 0.109 0.000 2.301 80 I HA -0.003 4.166 4.170 -0.001 0.000 0.292 80 I C 0.363 176.523 176.117 0.071 0.000 1.046 80 I CA -0.287 61.052 61.300 0.066 0.000 1.282 80 I CB 0.567 38.584 38.000 0.027 0.000 1.409 80 I HN 0.395 nan 8.210 nan 0.000 0.484 81 D N 5.553 125.990 120.400 0.061 0.000 2.313 81 D HA 0.417 5.056 4.640 -0.001 0.000 0.239 81 D C 0.806 177.124 176.300 0.031 0.000 1.142 81 D CA 0.259 54.287 54.000 0.048 0.000 0.847 81 D CB 1.300 42.125 40.800 0.042 0.000 1.082 81 D HN 0.824 nan 8.370 nan 0.000 0.480 82 G N 3.605 112.421 108.800 0.028 0.000 2.159 82 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.170 82 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.170 82 G C 0.372 175.280 174.900 0.013 0.000 1.007 82 G CA -0.267 44.843 45.100 0.017 0.000 0.672 82 G HN 0.631 nan 8.290 nan 0.000 0.507 83 R N -0.109 120.403 120.500 0.019 0.000 2.535 83 R HA 0.577 4.916 4.340 -0.001 0.000 0.274 83 R C -0.966 175.348 176.300 0.023 0.000 1.090 83 R CA -0.986 55.120 56.100 0.011 0.000 0.930 83 R CB 0.857 31.159 30.300 0.004 0.000 1.223 83 R HN 0.029 nan 8.270 nan 0.000 0.441 84 I N 5.224 125.792 120.570 -0.002 0.000 2.297 84 I HA 0.230 4.400 4.170 -0.001 0.000 0.291 84 I C -0.200 175.898 176.117 -0.032 0.000 1.033 84 I CA -0.576 60.712 61.300 -0.019 0.000 1.253 84 I CB 1.507 39.437 38.000 -0.116 0.000 1.396 84 I HN 0.318 nan 8.210 nan 0.000 0.476 85 V N 7.372 127.313 119.914 0.046 0.000 2.304 85 V HA 0.191 4.311 4.120 -0.001 0.000 0.269 85 V C 1.101 177.269 176.094 0.125 0.000 1.036 85 V CA -0.416 61.904 62.300 0.033 0.000 0.840 85 V CB 1.047 32.864 31.823 -0.009 0.000 1.036 85 V HN 0.673 nan 8.190 nan 0.000 0.466 86 N N 3.832 122.535 118.700 0.004 0.000 2.376 86 N HA -0.010 4.730 4.740 -0.001 0.000 0.177 86 N C 0.492 176.041 175.510 0.065 0.000 1.024 86 N CA 0.771 53.837 53.050 0.027 0.000 0.893 86 N CB 0.495 38.939 38.487 -0.072 0.000 0.980 86 N HN 0.762 nan 8.380 nan 0.000 0.439 87 E N -0.131 120.082 120.200 0.021 0.000 2.207 87 E HA 0.208 4.557 4.350 -0.001 0.000 0.250 87 E C -2.107 174.478 176.600 -0.025 0.000 0.890 87 E CA -1.962 54.445 56.400 0.012 0.000 0.749 87 E CB 1.997 31.698 29.700 0.003 0.000 1.193 87 E HN 0.135 nan 8.360 nan 0.000 0.423 88 P HA -0.235 nan 4.420 nan 0.000 0.218 88 P C 1.420 178.652 177.300 -0.113 0.000 1.146 88 P CA 1.204 64.207 63.100 -0.162 0.000 0.813 88 P CB 0.165 31.813 31.700 -0.086 0.000 0.778 89 S N -0.501 115.197 115.700 -0.004 0.000 2.500 89 S HA -0.191 4.279 4.470 -0.001 0.000 0.239 89 S C 1.952 176.545 174.600 -0.011 0.000 0.989 89 S CA 0.998 59.209 58.200 0.019 0.000 0.951 89 S CB -1.033 62.188 63.200 0.035 0.000 0.759 89 S HN 0.304 nan 8.310 nan 0.000 0.523 90 E N 0.927 121.104 120.200 -0.038 0.000 2.204 90 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 90 E C 0.187 176.756 176.600 -0.050 0.000 0.989 90 E CA 0.239 56.615 56.400 -0.040 0.000 0.824 90 E CB -0.254 29.420 29.700 -0.043 0.000 0.756 90 E HN 0.619 nan 8.360 nan 0.000 0.477 91 L N 2.884 124.054 121.223 -0.089 0.000 2.456 91 L HA 0.053 4.393 4.340 -0.001 0.000 0.272 91 L C 0.436 177.285 176.870 -0.034 0.000 1.189 91 L CA -0.625 54.159 54.840 -0.094 0.000 0.846 91 L CB 0.262 42.202 42.059 -0.199 0.000 1.111 91 L HN 0.263 nan 8.230 nan 0.000 0.475 92 N N 1.535 120.224 118.700 -0.018 0.000 2.405 92 N HA 0.088 4.827 4.740 -0.001 0.000 0.269 92 N C 0.348 175.870 175.510 0.020 0.000 1.249 92 N CA -0.485 52.567 53.050 0.003 0.000 0.974 92 N CB 0.402 38.889 38.487 -0.000 0.000 1.204 92 N HN 0.524 nan 8.380 nan 0.000 0.565 93 Q N -0.829 118.984 119.800 0.022 0.000 2.124 93 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 93 Q C 1.453 177.472 176.000 0.031 0.000 0.977 93 Q CA 1.613 57.434 55.803 0.029 0.000 0.850 93 Q CB -0.159 28.589 28.738 0.017 0.000 0.901 93 Q HN 0.836 nan 8.270 nan 0.000 0.429 94 E N 0.960 121.174 120.200 0.023 0.000 2.072 94 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 94 E C 1.554 178.172 176.600 0.030 0.000 0.985 94 E CA 0.935 57.349 56.400 0.023 0.000 0.801 94 E CB 0.174 29.883 29.700 0.016 0.000 0.750 94 E HN 0.356 nan 8.360 nan 0.000 0.452 95 E N -0.060 120.155 120.200 0.025 0.000 2.077 95 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 95 E C 2.192 178.830 176.600 0.063 0.000 0.989 95 E CA 1.286 57.700 56.400 0.023 0.000 0.800 95 E CB 0.110 29.804 29.700 -0.010 0.000 0.746 95 E HN 0.136 nan 8.360 nan 0.000 0.452 96 V N 1.402 121.373 119.914 0.094 0.000 2.358 96 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 96 V C 2.358 178.543 176.094 0.151 0.000 1.047 96 V CA 1.981 64.407 62.300 0.208 0.000 1.035 96 V CB -0.390 31.569 31.823 0.225 0.000 0.658 96 V HN 0.296 nan 8.190 nan 0.000 0.452 97 E N -0.057 120.194 120.200 0.084 0.000 2.051 97 E HA -0.220 4.129 4.350 -0.001 0.000 0.192 97 E C 2.225 178.862 176.600 0.062 0.000 0.991 97 E CA 1.875 58.309 56.400 0.057 0.000 0.799 97 E CB -0.147 29.574 29.700 0.036 0.000 0.748 97 E HN 0.605 nan 8.360 nan 0.000 0.449 98 T N 1.595 116.184 114.554 0.059 0.000 2.665 98 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 98 T C 1.904 176.647 174.700 0.070 0.000 1.035 98 T CA 1.378 63.510 62.100 0.054 0.000 1.151 98 T CB -0.265 68.629 68.868 0.042 0.000 0.862 98 T HN 0.153 nan 8.240 nan 0.000 0.438 99 L N 0.498 121.783 121.223 0.104 0.000 2.083 99 L HA -0.065 4.275 4.340 -0.001 0.000 0.209 99 L C 2.761 179.701 176.870 0.117 0.000 1.083 99 L CA 1.236 56.160 54.840 0.139 0.000 0.752 99 L CB -0.437 41.779 42.059 0.262 0.000 0.899 99 L HN 0.247 nan 8.230 nan 0.000 0.433 100 A N -0.849 122.030 122.820 0.098 0.000 2.208 100 A HA -0.082 4.237 4.320 -0.001 0.000 0.209 100 A C 2.133 179.742 177.584 0.041 0.000 1.161 100 A CA 0.419 52.484 52.037 0.047 0.000 0.782 100 A CB -0.277 18.733 19.000 0.016 0.000 0.816 100 A HN 0.233 nan 8.150 nan 0.000 0.477 101 R N 1.279 121.807 120.500 0.047 0.000 2.094 101 R HA -0.094 4.245 4.340 -0.001 0.000 0.239 101 R C -1.160 175.160 176.300 0.034 0.000 1.137 101 R CA 2.339 58.463 56.100 0.041 0.000 0.943 101 R CB -1.805 28.518 30.300 0.038 0.000 0.850 101 R HN 0.365 nan 8.270 nan 0.000 0.433 102 P HA -0.098 nan 4.420 nan 0.000 0.215 102 P C 1.101 178.414 177.300 0.022 0.000 1.153 102 P CA 1.444 64.560 63.100 0.027 0.000 0.853 102 P CB -0.151 31.569 31.700 0.034 0.000 0.788 103 C N -1.411 117.903 119.300 0.023 0.000 2.429 103 C HA -0.085 4.375 4.460 -0.001 0.000 0.277 103 C C 2.708 177.708 174.990 0.017 0.000 1.262 103 C CA 0.677 59.705 59.018 0.017 0.000 1.733 103 C CB -1.867 25.881 27.740 0.013 0.000 2.010 103 C HN 0.192 nan 8.230 nan 0.000 0.483 104 L N 0.705 121.948 121.223 0.032 0.000 2.083 104 L HA -0.093 4.246 4.340 -0.001 0.000 0.209 104 L C 1.309 178.200 176.870 0.034 0.000 1.083 104 L CA 0.930 55.806 54.840 0.060 0.000 0.752 104 L CB -0.776 41.337 42.059 0.091 0.000 0.899 104 L HN 0.440 nan 8.230 nan 0.000 0.433 108 N N 0.660 119.298 118.700 -0.104 0.000 2.120 108 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 108 N C 1.753 177.236 175.510 -0.045 0.000 1.024 108 N CA 1.720 54.710 53.050 -0.099 0.000 0.852 108 N CB -0.226 38.208 38.487 -0.088 0.000 1.003 108 N HN 0.295 nan 8.380 nan 0.000 0.424 109 R N 0.964 121.427 120.500 -0.061 0.000 2.070 109 R HA 0.081 4.421 4.340 -0.001 0.000 0.232 109 R C 2.309 178.584 176.300 -0.041 0.000 1.138 109 R CA 0.942 57.014 56.100 -0.046 0.000 0.936 109 R CB -0.638 29.622 30.300 -0.067 0.000 0.839 109 R HN 0.147 nan 8.270 nan 0.000 0.429 110 L N -0.429 120.703 121.223 -0.151 0.000 2.042 110 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 110 L C 2.275 179.055 176.870 -0.149 0.000 1.076 110 L CA 1.948 56.606 54.840 -0.303 0.000 0.749 110 L CB -0.624 40.978 42.059 -0.761 0.000 0.893 110 L HN 0.358 nan 8.230 nan 0.000 0.432 111 T N -1.631 112.927 114.554 0.007 0.000 2.821 111 T HA -0.241 4.109 4.350 -0.001 0.000 0.267 111 T C 1.652 176.405 174.700 0.087 0.000 1.046 111 T CA 1.286 63.485 62.100 0.165 0.000 1.139 111 T CB -0.354 68.620 68.868 0.175 0.000 0.871 111 T HN 0.300 nan 8.240 nan 0.000 0.454 112 Y N 2.129 122.402 120.300 -0.046 0.000 2.145 112 Y HA -0.149 4.401 4.550 -0.001 0.000 0.286 112 Y C 2.483 178.343 175.900 -0.066 0.000 1.145 112 Y CA 1.419 59.486 58.100 -0.054 0.000 1.148 112 Y CB -0.061 38.364 38.460 -0.058 0.000 0.981 112 Y HN 0.072 nan 8.280 nan 0.000 0.507 113 E N -0.513 119.716 120.200 0.048 0.000 2.072 113 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 113 E C 2.452 178.970 176.600 -0.137 0.000 0.985 113 E CA 1.378 57.749 56.400 -0.048 0.000 0.801 113 E CB -0.675 29.025 29.700 -0.000 0.000 0.750 113 E HN 0.403 nan 8.360 nan 0.000 0.452 114 V N 1.894 121.746 119.914 -0.104 0.000 2.358 114 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 114 V C 2.762 178.700 176.094 -0.260 0.000 1.047 114 V CA 2.245 64.461 62.300 -0.140 0.000 1.035 114 V CB -1.107 30.733 31.823 0.030 0.000 0.658 114 V HN 0.443 nan 8.190 nan 0.000 0.452 115 T N -1.566 112.856 114.554 -0.221 0.000 2.821 115 T HA -0.256 4.094 4.350 -0.001 0.000 0.267 115 T C 1.748 176.252 174.700 -0.326 0.000 1.046 115 T CA 1.714 63.624 62.100 -0.317 0.000 1.139 115 T CB -0.347 68.362 68.868 -0.265 0.000 0.871 115 T HN 0.584 nan 8.240 nan 0.000 0.454 116 E N 0.899 120.892 120.200 -0.347 0.000 2.058 116 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 116 E C 2.100 178.556 176.600 -0.241 0.000 0.997 116 E CA 1.357 57.565 56.400 -0.320 0.000 0.801 116 E CB -0.334 29.138 29.700 -0.381 0.000 0.746 116 E HN 0.669 nan 8.360 nan 0.000 0.450 117 I N 0.489 120.916 120.570 -0.237 0.000 2.193 117 I HA -0.173 3.997 4.170 -0.001 0.000 0.240 117 I C 2.533 178.502 176.117 -0.247 0.000 1.084 117 I CA 0.947 62.123 61.300 -0.207 0.000 1.365 117 I CB -0.277 37.611 38.000 -0.186 0.000 1.064 117 I HN 0.177 nan 8.210 nan 0.000 0.410 118 A N 0.618 123.225 122.820 -0.355 0.000 1.969 118 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 118 A C 2.170 179.567 177.584 -0.312 0.000 1.169 118 A CA 1.286 53.059 52.037 -0.442 0.000 0.635 118 A CB -0.569 17.893 19.000 -0.895 0.000 0.810 118 A HN 0.420 nan 8.150 nan 0.000 0.445 119 L N -1.657 119.401 121.223 -0.276 0.000 2.554 119 L HA 0.104 4.444 4.340 -0.001 0.000 0.225 119 L C 0.527 177.325 176.870 -0.120 0.000 1.104 119 L CA 0.480 55.216 54.840 -0.172 0.000 0.866 119 L CB -0.129 41.830 42.059 -0.168 0.000 1.047 119 L HN 0.402 nan 8.230 nan 0.000 0.468 120 D N 1.030 121.349 120.400 -0.136 0.000 2.723 120 D HA -0.196 4.444 4.640 -0.001 0.000 0.236 120 D C -0.672 175.578 176.300 -0.083 0.000 1.138 120 D CA 0.775 54.714 54.000 -0.101 0.000 0.676 120 D CB -0.940 39.815 40.800 -0.075 0.000 1.069 120 D HN 0.170 nan 8.370 nan 0.000 0.430 121 L N -1.090 120.071 121.223 -0.104 0.000 2.415 121 L HA 0.601 4.940 4.340 -0.001 0.000 0.256 121 L C -2.041 174.756 176.870 -0.123 0.000 1.010 121 L CA -2.354 52.435 54.840 -0.084 0.000 0.826 121 L CB 1.943 43.966 42.059 -0.060 0.000 1.405 121 L HN -0.230 nan 8.230 nan 0.000 0.410 122 P HA -0.043 nan 4.420 nan 0.000 0.263 122 P C -0.103 177.049 177.300 -0.247 0.000 1.168 122 P CA 0.142 63.165 63.100 -0.127 0.000 0.759 122 P CB 0.319 31.997 31.700 -0.035 0.000 0.782 123 G N 3.524 111.988 108.800 -0.559 0.000 2.474 123 G HA2 0.087 4.047 3.960 -0.001 0.000 0.233 123 G HA3 0.087 4.047 3.960 -0.001 0.000 0.233 123 G C -0.058 174.584 174.900 -0.430 0.000 1.278 123 G CA -0.483 44.052 45.100 -0.941 0.000 0.861 123 G HN 0.466 nan 8.290 nan 0.000 0.567 124 I N 1.760 122.200 120.570 -0.218 0.000 2.352 124 I HA 0.034 4.204 4.170 -0.001 0.000 0.290 124 I C 0.162 176.388 176.117 0.182 0.000 1.036 124 I CA -0.548 60.764 61.300 0.021 0.000 1.336 124 I CB 1.065 39.064 38.000 -0.001 0.000 1.407 124 I HN 0.330 nan 8.210 nan 0.000 0.497 125 N N 7.040 125.871 118.700 0.218 0.000 2.485 125 N HA 0.250 4.990 4.740 -0.001 0.000 0.243 125 N C 0.534 176.060 175.510 0.026 0.000 0.987 125 N CA -0.197 52.951 53.050 0.163 0.000 0.940 125 N CB 1.091 39.652 38.487 0.124 0.000 1.122 125 N HN 0.566 nan 8.380 nan 0.000 0.509 126 L N 2.485 123.644 121.223 -0.108 0.000 2.201 126 L HA -0.018 4.321 4.340 -0.001 0.000 0.212 126 L C 0.553 177.239 176.870 -0.306 0.000 1.105 126 L CA 0.672 55.280 54.840 -0.387 0.000 0.775 126 L CB -0.349 41.140 42.059 -0.950 0.000 0.913 126 L HN 0.641 nan 8.230 nan 0.000 0.440 127 E N -1.188 118.926 120.200 -0.143 0.000 2.586 127 E HA -0.240 4.110 4.350 -0.001 0.000 0.259 127 E C -0.183 176.521 176.600 0.172 0.000 1.107 127 E CA 0.071 56.478 56.400 0.011 0.000 0.754 127 E CB -1.415 28.315 29.700 0.050 0.000 1.335 127 E HN 0.220 nan 8.360 nan 0.000 0.411 128 F N 0.000 119.956 119.950 0.009 0.000 2.286 128 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 128 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 128 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574