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 3ofr_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 N N 0.311 119.015 118.700 0.006 0.000 2.072 2 N HA 0.272 5.012 4.740 0.000 0.000 0.246 2 N C 0.897 176.408 175.510 0.001 0.000 1.215 2 N CA 0.181 53.233 53.050 0.002 0.000 0.799 2 N CB 0.002 38.490 38.487 0.002 0.000 1.407 2 N HN 0.207 nan 8.380 nan 0.000 0.489 3 I N 1.834 122.405 120.570 0.002 0.000 2.333 3 I HA 0.155 4.325 4.170 0.000 0.000 0.246 3 I C 0.722 176.840 176.117 0.001 0.000 1.106 3 I CA 0.522 61.823 61.300 0.001 0.000 1.411 3 I CB -0.482 37.520 38.000 0.003 0.000 1.082 3 I HN 0.048 nan 8.210 nan 0.000 0.420 4 I N 0.676 121.249 120.570 0.006 0.000 3.494 4 I HA -0.146 4.024 4.170 0.000 0.000 0.266 4 I C 1.632 177.747 176.117 -0.003 0.000 1.264 4 I CA 0.682 61.987 61.300 0.008 0.000 1.230 4 I CB 0.055 38.069 38.000 0.022 0.000 1.420 4 I HN 0.218 nan 8.210 nan 0.000 0.675 5 K N 0.467 120.859 120.400 -0.013 0.000 10.400 5 K HA -0.341 3.979 4.320 0.000 0.000 0.519 5 K C 1.560 178.141 176.600 -0.032 0.000 0.379 5 K CA 1.930 58.201 56.287 -0.028 0.000 1.949 5 K CB -1.315 31.177 32.500 -0.014 0.000 0.742 5 K HN 0.690 nan 8.250 nan 0.000 1.161 6 Q N 0.123 119.912 119.800 -0.019 0.000 2.156 6 Q HA -0.233 4.107 4.340 0.000 0.000 0.211 6 Q C 1.866 177.853 176.000 -0.022 0.000 0.995 6 Q CA 2.378 58.170 55.803 -0.018 0.000 0.877 6 Q CB -0.214 28.518 28.738 -0.010 0.000 0.920 6 Q HN 0.464 nan 8.270 nan 0.000 0.416 7 L N 0.962 122.174 121.223 -0.019 0.000 2.083 7 L HA -0.150 4.190 4.340 0.000 0.000 0.209 7 L C 1.988 178.835 176.870 -0.038 0.000 1.083 7 L CA 1.837 56.666 54.840 -0.019 0.000 0.752 7 L CB -0.559 41.496 42.059 -0.006 0.000 0.899 7 L HN 0.240 nan 8.230 nan 0.000 0.433 8 E N -1.312 118.851 120.200 -0.062 0.000 2.057 8 E HA -0.163 4.187 4.350 0.000 0.000 0.190 8 E C 1.979 178.501 176.600 -0.129 0.000 0.969 8 E CA 0.776 57.105 56.400 -0.117 0.000 0.812 8 E CB -0.138 29.458 29.700 -0.174 0.000 0.777 8 E HN 0.617 nan 8.360 nan 0.000 0.455 9 Q N 1.484 121.222 119.800 -0.103 0.000 2.170 9 Q HA -0.213 4.127 4.340 0.000 0.000 0.203 9 Q C 1.821 177.782 176.000 -0.066 0.000 0.976 9 Q CA 1.603 57.348 55.803 -0.096 0.000 0.858 9 Q CB -0.628 28.071 28.738 -0.065 0.000 0.907 9 Q HN 0.389 nan 8.270 nan 0.000 0.433 10 E N 0.834 121.005 120.200 -0.048 0.000 2.455 10 E HA -0.231 4.119 4.350 0.000 0.000 0.202 10 E C 1.557 178.139 176.600 -0.029 0.000 1.045 10 E CA 1.116 57.499 56.400 -0.029 0.000 0.872 10 E CB -0.009 29.678 29.700 -0.021 0.000 0.792 10 E HN 0.527 nan 8.360 nan 0.000 0.542 11 Q N -0.343 119.424 119.800 -0.055 0.000 2.246 11 Q HA 0.251 4.591 4.340 0.000 0.000 0.222 11 Q C 0.063 176.026 176.000 -0.062 0.000 0.851 11 Q CA -0.277 55.498 55.803 -0.048 0.000 0.945 11 Q CB 0.572 29.274 28.738 -0.061 0.000 1.122 11 Q HN 0.317 nan 8.270 nan 0.000 0.508 12 M N 1.389 120.919 119.600 -0.117 0.000 2.250 12 M HA 0.220 4.700 4.480 0.000 0.000 0.344 12 M C -0.130 176.238 176.300 0.114 0.000 1.150 12 M CA 0.162 55.350 55.300 -0.187 0.000 1.147 12 M CB 0.865 33.282 32.600 -0.305 0.000 1.498 12 M HN -0.168 nan 8.290 nan 0.000 0.461 13 K N 2.178 122.857 120.400 0.465 0.000 2.219 13 K HA 0.166 4.486 4.320 0.000 0.000 0.258 13 K C -0.376 176.342 176.600 0.197 0.000 1.008 13 K CA -0.245 56.207 56.287 0.274 0.000 0.928 13 K CB 0.415 33.032 32.500 0.195 0.000 0.983 13 K HN 0.618 nan 8.250 nan 0.000 0.484 14 Q N 1.623 121.487 119.800 0.107 0.000 3.412 14 Q HA 0.163 4.503 4.340 0.000 0.000 0.219 14 Q C -1.205 174.822 176.000 0.045 0.000 0.913 14 Q CA -0.358 55.489 55.803 0.072 0.000 0.722 14 Q CB 0.565 29.336 28.738 0.054 0.000 1.385 14 Q HN 0.829 nan 8.270 nan 0.000 0.461 15 D N -0.800 119.622 120.400 0.037 0.000 4.009 15 D HA -0.115 4.525 4.640 0.000 0.000 0.329 15 D C 0.020 176.332 176.300 0.019 0.000 0.558 15 D CA 0.192 54.205 54.000 0.023 0.000 0.776 15 D CB -1.039 39.776 40.800 0.025 0.000 1.651 15 D HN 0.257 nan 8.370 nan 0.000 0.171 16 V N 1.467 121.394 119.914 0.021 0.000 2.611 16 V HA 0.207 4.327 4.120 0.000 0.000 0.296 16 V C -1.310 174.796 176.094 0.020 0.000 1.006 16 V CA -0.560 61.753 62.300 0.022 0.000 1.194 16 V CB -0.988 30.831 31.823 -0.006 0.000 0.871 16 V HN 0.192 nan 8.190 nan 0.000 0.470 17 P HA 0.230 nan 4.420 nan 0.000 0.286 17 P C -0.139 177.162 177.300 0.002 0.000 1.293 17 P CA -0.341 62.777 63.100 0.031 0.000 0.770 17 P CB 0.883 32.612 31.700 0.049 0.000 1.206 18 S N -0.593 115.083 115.700 -0.039 0.000 2.438 18 S HA 0.436 4.906 4.470 0.000 0.000 0.293 18 S C 0.353 174.915 174.600 -0.064 0.000 1.141 18 S CA -0.644 57.459 58.200 -0.163 0.000 1.080 18 S CB -0.616 62.511 63.200 -0.122 0.000 0.978 18 S HN 0.361 nan 8.310 nan 0.000 0.479 19 F N 2.766 122.622 119.950 -0.157 0.000 2.418 19 F HA 0.678 5.205 4.527 -0.000 0.000 0.185 19 F C 0.608 176.339 175.800 -0.115 0.000 1.209 19 F CA -0.788 57.116 58.000 -0.161 0.000 1.116 19 F CB -0.264 38.584 39.000 -0.253 0.000 1.557 19 F HN 0.869 nan 8.300 nan 0.000 0.524 20 R N 0.649 121.145 120.500 -0.005 0.000 8.333 20 R HA -0.041 4.299 4.340 0.000 0.000 0.275 20 R C -3.495 172.838 176.300 0.055 0.000 0.824 20 R CA -0.642 55.448 56.100 -0.017 0.000 2.035 20 R CB -1.823 28.447 30.300 -0.050 0.000 1.373 20 R HN 0.320 nan 8.270 nan 0.000 1.009 21 P HA 0.069 nan 4.420 nan 0.000 0.264 21 P C 0.883 178.197 177.300 0.022 0.000 1.183 21 P CA 1.598 64.722 63.100 0.040 0.000 0.763 21 P CB 1.064 32.766 31.700 0.003 0.000 0.807 22 G N 2.622 111.433 108.800 0.019 0.000 2.424 22 G HA2 -0.177 3.783 3.960 0.000 0.000 0.207 22 G HA3 -0.177 3.783 3.960 0.000 0.000 0.207 22 G C -0.056 174.858 174.900 0.022 0.000 1.061 22 G CA -0.192 44.918 45.100 0.017 0.000 0.657 22 G HN 0.516 nan 8.290 nan 0.000 0.508 23 D N 0.811 121.229 120.400 0.030 0.000 2.443 23 D HA 0.410 5.050 4.640 0.000 0.000 0.234 23 D C 1.417 177.726 176.300 0.015 0.000 1.172 23 D CA 1.062 55.078 54.000 0.026 0.000 0.878 23 D CB 1.019 41.847 40.800 0.048 0.000 1.204 23 D HN 0.150 nan 8.370 nan 0.000 0.453 24 T N 0.145 114.700 114.554 0.000 0.000 2.953 24 T HA 0.014 4.364 4.350 0.000 0.000 0.247 24 T C 0.443 175.129 174.700 -0.024 0.000 1.029 24 T CA 0.399 62.495 62.100 -0.006 0.000 1.144 24 T CB 0.053 68.915 68.868 -0.011 0.000 0.870 24 T HN 0.421 nan 8.240 nan 0.000 0.446 25 V N 2.400 122.283 119.914 -0.052 0.000 3.727 25 V HA -0.199 3.921 4.120 0.000 0.000 0.527 25 V C -0.402 175.643 176.094 -0.082 0.000 0.682 25 V CA 0.544 62.780 62.300 -0.106 0.000 2.082 25 V CB 0.004 31.689 31.823 -0.230 0.000 2.487 25 V HN 0.639 nan 8.190 nan 0.000 0.516 26 E N 6.853 126.995 120.200 -0.097 0.000 2.185 26 E HA 0.623 4.973 4.350 0.000 0.000 0.261 26 E C -0.796 175.736 176.600 -0.114 0.000 0.879 26 E CA -0.834 55.526 56.400 -0.067 0.000 0.756 26 E CB 1.946 31.609 29.700 -0.062 0.000 1.152 26 E HN 0.798 nan 8.360 nan 0.000 0.416 27 V N 4.626 124.465 119.914 -0.125 0.000 2.461 27 V HA 0.234 4.354 4.120 0.000 0.000 0.275 27 V C 0.042 176.040 176.094 -0.161 0.000 1.047 27 V CA -0.511 61.634 62.300 -0.258 0.000 0.955 27 V CB 1.079 32.499 31.823 -0.672 0.000 0.988 27 V HN 0.635 nan 8.190 nan 0.000 0.471 28 K N 3.472 123.764 120.400 -0.179 0.000 2.227 28 K HA 0.647 4.967 4.320 0.000 0.000 0.280 28 K C -0.972 175.505 176.600 -0.206 0.000 1.041 28 K CA -0.220 55.959 56.287 -0.180 0.000 0.905 28 K CB 1.696 34.063 32.500 -0.222 0.000 1.068 28 K HN 0.478 nan 8.250 nan 0.000 0.470 29 V N 3.788 123.612 119.914 -0.150 0.000 2.577 29 V HA 0.283 4.403 4.120 0.000 0.000 0.303 29 V C -0.892 175.173 176.094 -0.049 0.000 1.042 29 V CA -1.065 61.195 62.300 -0.068 0.000 0.872 29 V CB 1.217 33.090 31.823 0.084 0.000 0.998 29 V HN 0.746 nan 8.190 nan 0.000 0.423 30 W N 3.757 125.077 121.300 0.033 0.000 2.193 30 W HA 0.473 5.133 4.660 0.000 0.000 0.338 30 W C 0.115 176.654 176.519 0.033 0.000 1.310 30 W CA 0.341 57.704 57.345 0.029 0.000 1.243 30 W CB 0.835 30.309 29.460 0.023 0.000 1.165 30 W HN 0.426 nan 8.180 nan 0.000 0.566 31 V N 4.536 124.694 119.914 0.407 0.000 3.012 31 V HA 0.406 4.526 4.120 0.000 0.000 0.307 31 V C -1.178 175.025 176.094 0.181 0.000 1.166 31 V CA -1.043 61.391 62.300 0.224 0.000 0.974 31 V CB 2.312 34.226 31.823 0.151 0.000 1.040 31 V HN 0.136 nan 8.190 nan 0.000 0.428 32 V N 5.474 125.451 119.914 0.105 0.000 2.427 32 V HA 0.253 4.373 4.120 0.000 0.000 0.268 32 V C 0.957 177.091 176.094 0.065 0.000 1.046 32 V CA 0.207 62.548 62.300 0.068 0.000 0.970 32 V CB 1.018 32.861 31.823 0.034 0.000 1.001 32 V HN 1.076 nan 8.190 nan 0.000 0.476 33 E N 5.343 125.583 120.200 0.068 0.000 3.735 33 E HA -0.061 4.289 4.350 0.000 0.000 0.510 33 E C 1.714 178.338 176.600 0.040 0.000 0.698 33 E CA 1.866 58.300 56.400 0.056 0.000 3.264 33 E CB -0.551 29.181 29.700 0.054 0.000 1.354 33 E HN 0.555 nan 8.360 nan 0.000 0.441 34 G N -1.973 106.846 108.800 0.032 0.000 2.727 34 G HA2 0.037 3.997 3.960 0.000 0.000 0.203 34 G HA3 0.037 3.997 3.960 0.000 0.000 0.203 34 G C 1.141 176.053 174.900 0.020 0.000 1.117 34 G CA 0.622 45.736 45.100 0.023 0.000 0.817 34 G HN 0.359 nan 8.290 nan 0.000 0.553 35 S N -0.439 115.274 115.700 0.022 0.000 2.728 35 S HA 0.303 4.773 4.470 0.000 0.000 0.257 35 S C 0.297 174.908 174.600 0.020 0.000 1.060 35 S CA -0.292 57.917 58.200 0.016 0.000 1.126 35 S CB 0.903 64.111 63.200 0.014 0.000 1.099 35 S HN 0.266 nan 8.310 nan 0.000 0.617 36 K N 2.005 122.424 120.400 0.031 0.000 2.303 36 K HA 0.619 4.939 4.320 0.000 0.000 0.233 36 K C -0.356 176.279 176.600 0.058 0.000 1.046 36 K CA -0.884 55.428 56.287 0.041 0.000 0.895 36 K CB 0.551 33.081 32.500 0.050 0.000 1.220 36 K HN -0.084 nan 8.250 nan 0.000 0.470 37 K N 0.887 121.337 120.400 0.083 0.000 2.950 37 K HA 0.211 4.531 4.320 0.000 0.000 0.199 37 K C -0.857 175.929 176.600 0.310 0.000 1.144 37 K CA -0.617 55.748 56.287 0.130 0.000 0.983 37 K CB 0.394 32.899 32.500 0.008 0.000 1.187 37 K HN 0.725 nan 8.250 nan 0.000 0.595 38 R N 1.175 121.865 120.500 0.317 0.000 2.719 38 R HA 0.553 4.893 4.340 0.000 0.000 0.233 38 R C -0.786 175.666 176.300 0.253 0.000 1.257 38 R CA -0.692 55.627 56.100 0.366 0.000 1.109 38 R CB 0.209 30.602 30.300 0.155 0.000 1.447 38 R HN 0.173 nan 8.270 nan 0.000 0.537 39 L N 0.556 121.699 121.223 -0.134 0.000 2.307 39 L HA 0.451 4.791 4.340 0.000 0.000 0.282 39 L C 0.469 177.268 176.870 -0.119 0.000 1.051 39 L CA -0.355 54.294 54.840 -0.319 0.000 0.804 39 L CB 0.904 42.566 42.059 -0.661 0.000 1.197 39 L HN 0.547 nan 8.230 nan 0.000 0.431 40 Q N 1.071 120.837 119.800 -0.056 0.000 2.257 40 Q HA 0.822 5.162 4.340 0.000 0.000 0.262 40 Q C -1.029 174.971 176.000 0.001 0.000 0.997 40 Q CA -0.955 54.851 55.803 0.005 0.000 0.873 40 Q CB 2.192 30.970 28.738 0.068 0.000 1.312 40 Q HN 0.831 nan 8.270 nan 0.000 0.450 41 A N 2.423 125.256 122.820 0.021 0.000 2.288 41 A HA 0.580 4.900 4.320 0.000 0.000 0.320 41 A C -1.600 176.052 177.584 0.113 0.000 1.217 41 A CA -0.351 51.702 52.037 0.027 0.000 0.840 41 A CB 0.339 19.325 19.000 -0.023 0.000 1.179 41 A HN 0.627 nan 8.150 nan 0.000 0.504 42 F N 1.992 121.945 119.950 0.005 0.000 2.477 42 F HA 0.568 5.095 4.527 -0.000 0.000 0.335 42 F C -0.104 175.718 175.800 0.036 0.000 1.130 42 F CA -0.296 57.746 58.000 0.069 0.000 0.948 42 F CB 1.384 40.518 39.000 0.225 0.000 1.154 42 F HN 0.678 nan 8.300 nan 0.000 0.439 43 E N 4.607 124.685 120.200 -0.202 0.000 2.293 43 E HA 0.738 5.088 4.350 0.000 0.000 0.270 43 E C -0.941 175.562 176.600 -0.162 0.000 0.879 43 E CA -0.823 55.526 56.400 -0.085 0.000 0.756 43 E CB 2.126 31.770 29.700 -0.092 0.000 1.208 43 E HN 0.944 nan 8.360 nan 0.000 0.428 44 G N 1.017 109.815 108.800 -0.005 0.000 2.320 44 G HA2 0.225 4.185 3.960 0.000 0.000 0.296 44 G HA3 0.225 4.185 3.960 0.000 0.000 0.296 44 G C -1.562 173.384 174.900 0.076 0.000 1.306 44 G CA -0.592 44.519 45.100 0.018 0.000 0.836 44 G HN 0.404 nan 8.290 nan 0.000 0.517 45 V N 0.640 120.598 119.914 0.072 0.000 2.432 45 V HA 0.371 4.491 4.120 0.000 0.000 0.275 45 V C 0.780 176.932 176.094 0.097 0.000 1.043 45 V CA -0.487 61.849 62.300 0.059 0.000 0.925 45 V CB 1.377 33.215 31.823 0.026 0.000 0.985 45 V HN 0.616 nan 8.190 nan 0.000 0.466 46 V N 7.414 127.384 119.914 0.094 0.000 2.493 46 V HA 0.004 4.124 4.120 0.000 0.000 0.292 46 V C 1.033 177.174 176.094 0.078 0.000 1.016 46 V CA 0.947 63.328 62.300 0.134 0.000 1.097 46 V CB 0.425 32.326 31.823 0.130 0.000 0.947 46 V HN 0.865 nan 8.190 nan 0.000 0.479 47 I N 2.392 123.009 120.570 0.078 0.000 4.240 47 I HA 0.787 4.957 4.170 0.000 0.000 0.331 47 I C 0.452 176.519 176.117 -0.084 0.000 1.381 47 I CA 0.011 61.289 61.300 -0.037 0.000 1.136 47 I CB 0.494 38.466 38.000 -0.047 0.000 1.137 47 I HN 0.516 nan 8.210 nan 0.000 0.411 48 A N 1.420 124.269 122.820 0.049 0.000 2.608 48 A HA 0.852 5.172 4.320 0.000 0.000 0.292 48 A C -1.389 176.301 177.584 0.176 0.000 1.066 48 A CA -0.458 51.610 52.037 0.050 0.000 0.676 48 A CB 1.461 20.509 19.000 0.079 0.000 1.277 48 A HN 0.202 nan 8.150 nan 0.000 0.413 49 I N 1.245 121.902 120.570 0.144 0.000 2.656 49 I HA 0.306 4.476 4.170 0.000 0.000 0.292 49 I C 0.934 177.140 176.117 0.148 0.000 1.144 49 I CA -1.045 60.372 61.300 0.195 0.000 1.038 49 I CB 2.559 40.639 38.000 0.134 0.000 1.244 49 I HN 0.962 nan 8.210 nan 0.000 0.420 50 R N 3.037 123.642 120.500 0.176 0.000 2.055 50 R HA 0.102 4.442 4.340 0.000 0.000 0.228 50 R C 0.062 176.427 176.300 0.108 0.000 1.143 50 R CA 0.571 56.755 56.100 0.140 0.000 0.945 50 R CB -0.654 29.746 30.300 0.166 0.000 0.841 50 R HN 0.640 nan 8.270 nan 0.000 0.429 51 N N 1.254 120.020 118.700 0.110 0.000 2.441 51 N HA -0.151 4.589 4.740 0.000 0.000 0.292 51 N C -1.024 174.538 175.510 0.087 0.000 1.378 51 N CA 0.888 53.983 53.050 0.076 0.000 0.651 51 N CB -0.330 38.180 38.487 0.039 0.000 0.926 51 N HN 0.571 nan 8.380 nan 0.000 0.517 52 R N 0.309 120.874 120.500 0.109 0.000 2.416 52 R HA 0.244 4.584 4.340 0.000 0.000 0.247 52 R C 0.927 177.283 176.300 0.094 0.000 1.178 52 R CA 0.096 56.261 56.100 0.107 0.000 1.278 52 R CB 0.055 30.435 30.300 0.133 0.000 1.386 52 R HN 0.689 nan 8.270 nan 0.000 0.765 53 G N 1.231 110.065 108.800 0.056 0.000 2.591 53 G HA2 -0.395 3.565 3.960 0.000 0.000 0.278 53 G HA3 -0.395 3.565 3.960 0.000 0.000 0.278 53 G C 0.782 175.606 174.900 -0.126 0.000 1.293 53 G CA 0.267 45.346 45.100 -0.036 0.000 0.930 53 G HN 0.322 nan 8.290 nan 0.000 0.562 54 L N -0.252 120.747 121.223 -0.374 0.000 2.230 54 L HA -0.182 4.158 4.340 0.000 0.000 0.217 54 L C 2.320 179.028 176.870 -0.270 0.000 1.090 54 L CA 3.134 57.652 54.840 -0.537 0.000 0.771 54 L CB -0.334 41.366 42.059 -0.599 0.000 0.892 54 L HN 0.670 nan 8.230 nan 0.000 0.438 55 H N -1.319 117.776 119.070 0.042 0.000 2.551 55 H HA 0.324 4.880 4.556 -0.000 0.000 0.271 55 H C 0.933 176.338 175.328 0.129 0.000 0.984 55 H CA 0.421 56.517 56.048 0.080 0.000 1.164 55 H CB -0.482 29.308 29.762 0.047 0.000 1.437 55 H HN 0.416 nan 8.280 nan 0.000 0.550 56 S N 0.728 116.587 115.700 0.266 0.000 2.560 56 S HA 0.499 4.969 4.470 0.000 0.000 0.284 56 S C 0.624 175.391 174.600 0.279 0.000 1.327 56 S CA -0.254 58.102 58.200 0.261 0.000 1.055 56 S CB 1.941 65.296 63.200 0.260 0.000 0.868 56 S HN 0.427 nan 8.310 nan 0.000 0.506 57 A N 1.491 124.467 122.820 0.260 0.000 2.524 57 A HA 0.982 5.302 4.320 0.000 0.000 0.286 57 A C -0.861 176.965 177.584 0.403 0.000 1.203 57 A CA -1.128 51.052 52.037 0.239 0.000 0.736 57 A CB 1.011 20.077 19.000 0.110 0.000 1.322 57 A HN 1.391 nan 8.150 nan 0.000 0.424 58 F N -2.914 117.157 119.950 0.202 0.000 2.741 58 F HA 0.778 5.305 4.527 -0.000 0.000 0.313 58 F C -0.760 175.146 175.800 0.176 0.000 1.153 58 F CA -0.701 57.424 58.000 0.209 0.000 0.931 58 F CB 1.544 40.726 39.000 0.303 0.000 1.335 58 F HN 0.358 nan 8.300 nan 0.000 0.460 59 T N 1.934 116.686 114.554 0.330 0.000 2.963 59 T HA 0.550 4.900 4.350 0.000 0.000 0.328 59 T C -1.048 173.795 174.700 0.239 0.000 1.048 59 T CA -0.599 61.595 62.100 0.157 0.000 1.033 59 T CB 1.021 69.967 68.868 0.131 0.000 1.010 59 T HN 0.615 nan 8.240 nan 0.000 0.469 60 V N 3.716 123.793 119.914 0.272 0.000 2.407 60 V HA 0.499 4.619 4.120 0.000 0.000 0.278 60 V C 0.661 176.957 176.094 0.337 0.000 1.037 60 V CA -0.955 61.569 62.300 0.372 0.000 0.900 60 V CB 1.050 33.243 31.823 0.617 0.000 0.983 60 V HN 0.660 nan 8.190 nan 0.000 0.459 61 R N 2.930 123.574 120.500 0.240 0.000 2.457 61 R HA 0.439 4.779 4.340 0.000 0.000 0.284 61 R C 0.494 176.884 176.300 0.150 0.000 1.024 61 R CA -0.393 55.813 56.100 0.178 0.000 1.025 61 R CB 1.547 31.903 30.300 0.094 0.000 1.063 61 R HN 0.798 nan 8.270 nan 0.000 0.493 62 K N 2.027 122.486 120.400 0.098 0.000 2.493 62 K HA 0.201 4.521 4.320 0.000 0.000 0.201 62 K C 0.040 176.611 176.600 -0.048 0.000 1.355 62 K CA 0.039 56.300 56.287 -0.042 0.000 0.953 62 K CB 0.468 32.839 32.500 -0.215 0.000 1.316 62 K HN 0.653 nan 8.250 nan 0.000 0.522 63 I N 2.949 123.514 120.570 -0.008 0.000 7.174 63 I HA -0.271 3.899 4.170 0.000 0.000 0.126 63 I C -0.208 175.887 176.117 -0.037 0.000 1.730 63 I CA 0.260 61.552 61.300 -0.013 0.000 2.263 63 I CB -1.398 36.597 38.000 -0.009 0.000 3.407 63 I HN 0.214 nan 8.210 nan 0.000 0.233 64 S N 4.463 120.139 115.700 -0.039 0.000 2.585 64 S HA 0.223 4.693 4.470 0.000 0.000 0.273 64 S C 0.948 175.532 174.600 -0.026 0.000 1.339 64 S CA -0.290 57.880 58.200 -0.049 0.000 1.028 64 S CB 0.758 63.933 63.200 -0.042 0.000 0.906 64 S HN 0.659 nan 8.310 nan 0.000 0.528 65 N N 2.869 121.552 118.700 -0.028 0.000 1.801 65 N HA 0.014 4.754 4.740 0.000 0.000 0.315 65 N C 0.887 176.392 175.510 -0.008 0.000 1.326 65 N CA 1.241 54.281 53.050 -0.017 0.000 0.840 65 N CB -1.272 37.206 38.487 -0.015 0.000 1.126 65 N HN 1.233 nan 8.380 nan 0.000 0.499 66 G N 1.608 110.405 108.800 -0.006 0.000 2.680 66 G HA2 -0.215 3.745 3.960 0.000 0.000 0.222 66 G HA3 -0.215 3.745 3.960 0.000 0.000 0.222 66 G C -0.632 174.268 174.900 0.001 0.000 1.460 66 G CA 0.358 45.457 45.100 -0.001 0.000 1.275 66 G HN 0.859 nan 8.290 nan 0.000 0.506 67 E N -0.240 119.963 120.200 0.004 0.000 2.504 67 E HA 0.642 4.992 4.350 0.000 0.000 0.235 67 E C 0.613 177.219 176.600 0.011 0.000 0.827 67 E CA 0.348 56.752 56.400 0.008 0.000 0.903 67 E CB 0.803 30.509 29.700 0.010 0.000 1.622 67 E HN 1.083 nan 8.360 nan 0.000 0.392 68 G N -0.568 108.243 108.800 0.018 0.000 2.448 68 G HA2 0.475 4.435 3.960 0.000 0.000 0.285 68 G HA3 0.475 4.435 3.960 0.000 0.000 0.285 68 G C -1.156 173.770 174.900 0.044 0.000 1.176 68 G CA -0.169 44.948 45.100 0.029 0.000 0.852 68 G HN 0.367 nan 8.290 nan 0.000 0.530 69 V N 1.666 121.625 119.914 0.076 0.000 2.462 69 V HA 0.436 4.556 4.120 0.000 0.000 0.288 69 V C -0.359 175.839 176.094 0.173 0.000 1.020 69 V CA -0.816 61.551 62.300 0.111 0.000 0.857 69 V CB 0.991 32.900 31.823 0.144 0.000 1.013 69 V HN 0.838 nan 8.190 nan 0.000 0.431 70 E N 5.363 125.617 120.200 0.089 0.000 2.331 70 E HA 0.494 4.844 4.350 0.000 0.000 0.272 70 E C -0.351 176.207 176.600 -0.070 0.000 1.036 70 E CA -0.523 55.915 56.400 0.063 0.000 0.864 70 E CB 1.531 31.252 29.700 0.034 0.000 1.035 70 E HN 0.673 nan 8.360 nan 0.000 0.408 71 R N 1.700 122.062 120.500 -0.230 0.000 2.532 71 R HA 0.283 4.623 4.340 0.000 0.000 0.297 71 R C -1.295 174.582 176.300 -0.706 0.000 0.984 71 R CA -0.688 55.038 56.100 -0.622 0.000 0.884 71 R CB 1.270 30.828 30.300 -1.236 0.000 1.182 71 R HN 0.426 nan 8.270 nan 0.000 0.442 72 V N 2.183 121.746 119.914 -0.585 0.000 2.348 72 V HA 0.535 4.655 4.120 0.000 0.000 0.270 72 V C -0.569 175.146 176.094 -0.631 0.000 1.037 72 V CA -0.652 61.364 62.300 -0.474 0.000 0.872 72 V CB 0.274 31.964 31.823 -0.222 0.000 1.002 72 V HN 0.495 nan 8.190 nan 0.000 0.464 73 F N 3.095 122.709 119.950 -0.561 0.000 2.384 73 F HA 0.482 5.009 4.527 -0.000 0.000 0.338 73 F C 1.004 176.575 175.800 -0.381 0.000 1.103 73 F CA -0.391 57.264 58.000 -0.574 0.000 1.157 73 F CB 1.177 39.605 39.000 -0.953 0.000 1.167 73 F HN 0.456 nan 8.300 nan 0.000 0.529 74 Q N 1.844 121.636 119.800 -0.013 0.000 2.441 74 Q HA 0.070 4.410 4.340 0.000 0.000 0.234 74 Q C 1.327 177.397 176.000 0.116 0.000 1.078 74 Q CA 0.016 55.857 55.803 0.063 0.000 0.907 74 Q CB 1.008 29.792 28.738 0.078 0.000 1.269 74 Q HN 0.921 nan 8.270 nan 0.000 0.502 75 T N -0.772 113.877 114.554 0.158 0.000 2.946 75 T HA -0.169 4.181 4.350 0.000 0.000 0.271 75 T C 0.838 175.510 174.700 -0.046 0.000 1.104 75 T CA 1.301 63.492 62.100 0.153 0.000 1.114 75 T CB -0.014 69.041 68.868 0.312 0.000 0.867 75 T HN 0.557 nan 8.240 nan 0.000 0.513 76 H N 0.425 119.577 119.070 0.136 0.000 2.586 76 H HA 0.378 4.934 4.556 -0.000 0.000 0.273 76 H C 1.081 176.460 175.328 0.085 0.000 0.997 76 H CA 0.083 56.190 56.048 0.098 0.000 1.177 76 H CB 0.287 30.087 29.762 0.064 0.000 1.471 76 H HN 0.421 nan 8.280 nan 0.000 0.538 77 S N 2.186 117.990 115.700 0.173 0.000 2.560 77 S HA 0.017 4.487 4.470 0.000 0.000 0.284 77 S C -1.385 173.294 174.600 0.132 0.000 1.327 77 S CA -1.135 57.147 58.200 0.135 0.000 1.055 77 S CB 1.308 64.577 63.200 0.114 0.000 0.868 77 S HN 0.007 nan 8.310 nan 0.000 0.506 78 P HA -0.100 nan 4.420 nan 0.000 0.219 78 P C 1.535 178.957 177.300 0.203 0.000 1.146 78 P CA 0.964 64.146 63.100 0.137 0.000 0.808 78 P CB -0.240 31.513 31.700 0.088 0.000 0.779 79 V N -2.376 117.645 119.914 0.178 0.000 2.867 79 V HA -0.166 3.954 4.120 0.000 0.000 0.260 79 V C 1.782 178.008 176.094 0.220 0.000 1.099 79 V CA 1.653 64.092 62.300 0.232 0.000 1.122 79 V CB -1.169 30.753 31.823 0.163 0.000 0.708 79 V HN -0.058 nan 8.190 nan 0.000 0.490 80 V N 0.737 120.741 119.914 0.150 0.000 2.251 80 V HA -0.077 4.043 4.120 0.000 0.000 0.237 80 V C 2.033 178.130 176.094 0.005 0.000 1.040 80 V CA 2.704 65.036 62.300 0.053 0.000 1.005 80 V CB -0.424 31.416 31.823 0.027 0.000 0.645 80 V HN 0.974 nan 8.190 nan 0.000 0.458 81 D N -1.307 119.125 120.400 0.055 0.000 3.260 81 D HA -0.208 4.432 4.640 0.000 0.000 0.205 81 D C 0.527 176.802 176.300 -0.042 0.000 1.300 81 D CA 1.418 55.437 54.000 0.031 0.000 2.160 81 D CB -1.247 39.510 40.800 -0.072 0.000 1.288 81 D HN 0.599 nan 8.370 nan 0.000 0.490 82 S N -0.490 115.146 115.700 -0.106 0.000 2.536 82 S HA 0.651 5.121 4.470 0.000 0.000 0.271 82 S C -1.930 172.587 174.600 -0.138 0.000 1.134 82 S CA -0.470 57.663 58.200 -0.111 0.000 0.897 82 S CB 1.489 64.608 63.200 -0.135 0.000 1.094 82 S HN 0.626 nan 8.310 nan 0.000 0.473 83 I N 3.855 124.350 120.570 -0.124 0.000 2.611 83 I HA 0.574 4.744 4.170 0.000 0.000 0.287 83 I C -1.345 174.681 176.117 -0.152 0.000 1.184 83 I CA 0.095 61.285 61.300 -0.183 0.000 1.054 83 I CB 1.446 39.304 38.000 -0.237 0.000 1.257 83 I HN 0.723 nan 8.210 nan 0.000 0.435 84 S N 5.354 120.960 115.700 -0.155 0.000 2.536 84 S HA 0.547 5.017 4.470 0.000 0.000 0.287 84 S C 0.265 174.804 174.600 -0.101 0.000 1.101 84 S CA -0.396 57.744 58.200 -0.100 0.000 0.950 84 S CB 2.217 65.370 63.200 -0.079 0.000 1.056 84 S HN 0.503 nan 8.310 nan 0.000 0.481 85 V N 4.080 123.958 119.914 -0.060 0.000 2.346 85 V HA 0.076 4.196 4.120 0.000 0.000 0.244 85 V C 1.273 177.342 176.094 -0.042 0.000 1.037 85 V CA 2.063 64.335 62.300 -0.046 0.000 1.029 85 V CB -0.775 31.043 31.823 -0.008 0.000 0.663 85 V HN 1.061 nan 8.190 nan 0.000 0.454 86 K N -0.784 119.596 120.400 -0.035 0.000 10.645 86 K HA -0.232 4.088 4.320 0.000 0.000 0.521 86 K C 0.820 177.407 176.600 -0.021 0.000 0.402 86 K CA 2.245 58.514 56.287 -0.031 0.000 1.938 86 K CB -1.010 31.467 32.500 -0.038 0.000 0.754 86 K HN 0.532 nan 8.250 nan 0.000 1.186 87 R N 1.287 121.776 120.500 -0.018 0.000 2.854 87 R HA 0.576 4.916 4.340 0.000 0.000 0.271 87 R C -0.857 175.440 176.300 -0.005 0.000 0.996 87 R CA -0.660 55.434 56.100 -0.010 0.000 0.961 87 R CB 1.657 31.951 30.300 -0.010 0.000 1.182 87 R HN 0.295 nan 8.270 nan 0.000 0.479 88 R N 2.073 122.573 120.500 -0.000 0.000 2.472 88 R HA 0.359 4.699 4.340 0.000 0.000 0.294 88 R C -0.967 175.337 176.300 0.008 0.000 1.243 88 R CA -0.424 55.679 56.100 0.004 0.000 1.023 88 R CB 1.332 31.633 30.300 0.002 0.000 1.157 88 R HN 0.868 nan 8.270 nan 0.000 0.530 89 G N 1.321 110.128 108.800 0.012 0.000 2.528 89 G HA2 0.588 4.548 3.960 0.000 0.000 0.289 89 G HA3 0.588 4.548 3.960 0.000 0.000 0.289 89 G C -1.041 173.870 174.900 0.018 0.000 1.192 89 G CA -0.500 44.610 45.100 0.016 0.000 0.921 89 G HN 0.579 nan 8.290 nan 0.000 0.512 90 A N 0.066 122.900 122.820 0.024 0.000 2.363 90 A HA 0.569 4.889 4.320 0.000 0.000 0.296 90 A C 0.423 178.032 177.584 0.041 0.000 1.237 90 A CA -0.225 51.827 52.037 0.026 0.000 0.773 90 A CB 1.238 20.250 19.000 0.020 0.000 1.153 90 A HN 1.504 nan 8.150 nan 0.000 0.473 91 V N 0.571 120.511 119.914 0.045 0.000 3.408 91 V HA 0.248 4.368 4.120 0.000 0.000 0.263 91 V C 0.710 176.845 176.094 0.069 0.000 1.503 91 V CA 0.321 62.666 62.300 0.075 0.000 1.046 91 V CB -0.927 30.947 31.823 0.084 0.000 0.851 91 V HN 1.264 nan 8.190 nan 0.000 0.435 92 R N 1.856 122.380 120.500 0.041 0.000 2.345 92 R HA -0.240 4.100 4.340 0.000 0.000 0.283 92 R C -0.485 175.842 176.300 0.045 0.000 1.032 92 R CA 1.442 57.560 56.100 0.031 0.000 0.946 92 R CB -1.608 28.704 30.300 0.020 0.000 2.534 92 R HN 0.785 nan 8.270 nan 0.000 0.523 93 K N 1.070 121.494 120.400 0.040 0.000 4.163 93 K HA 0.241 4.561 4.320 0.000 0.000 0.540 93 K C -0.659 175.954 176.600 0.021 0.000 1.211 93 K CA 0.336 56.654 56.287 0.052 0.000 0.976 93 K CB -0.461 32.111 32.500 0.120 0.000 1.153 93 K HN 0.539 nan 8.250 nan 0.000 0.466 94 A N 2.629 125.446 122.820 -0.005 0.000 2.108 94 A HA 0.344 4.664 4.320 0.000 0.000 0.206 94 A C -0.071 177.458 177.584 -0.092 0.000 1.212 94 A CA 0.630 52.649 52.037 -0.029 0.000 0.843 94 A CB 0.208 19.202 19.000 -0.011 0.000 0.902 94 A HN 0.319 nan 8.150 nan 0.000 0.477 95 K N 0.289 120.588 120.400 -0.167 0.000 2.502 95 K HA 0.522 4.842 4.320 0.000 0.000 0.254 95 K C -0.942 175.339 176.600 -0.532 0.000 0.947 95 K CA -0.381 55.633 56.287 -0.455 0.000 0.834 95 K CB 1.380 33.564 32.500 -0.526 0.000 1.112 95 K HN 0.033 nan 8.250 nan 0.000 0.427 96 L N 5.128 126.018 121.223 -0.554 0.000 2.968 96 L HA 0.191 4.531 4.340 0.000 0.000 0.235 96 L C 0.013 176.587 176.870 -0.493 0.000 1.323 96 L CA 0.551 55.097 54.840 -0.491 0.000 1.159 96 L CB -1.117 40.722 42.059 -0.367 0.000 1.523 96 L HN 0.782 nan 8.230 nan 0.000 0.468 97 Y N -1.748 118.463 120.300 -0.149 0.000 2.509 97 Y HA -0.266 4.284 4.550 -0.000 0.000 0.293 97 Y C 2.001 177.856 175.900 -0.076 0.000 1.133 97 Y CA 0.619 58.670 58.100 -0.083 0.000 1.283 97 Y CB -0.411 38.052 38.460 0.006 0.000 1.001 97 Y HN 0.481 nan 8.280 nan 0.000 0.555 98 Y N -3.014 117.368 120.300 0.137 0.000 2.509 98 Y HA -0.068 4.482 4.550 0.000 0.000 0.293 98 Y C 1.704 177.648 175.900 0.073 0.000 1.133 98 Y CA 0.152 58.307 58.100 0.092 0.000 1.283 98 Y CB -0.792 37.704 38.460 0.061 0.000 1.001 98 Y HN -0.021 nan 8.280 nan 0.000 0.555 99 L N 1.152 122.197 121.223 -0.296 0.000 2.191 99 L HA -0.125 4.215 4.340 0.000 0.000 0.212 99 L C 2.337 179.212 176.870 0.008 0.000 1.103 99 L CA 1.121 55.887 54.840 -0.123 0.000 0.769 99 L CB -1.120 40.811 42.059 -0.213 0.000 0.908 99 L HN 0.244 nan 8.230 nan 0.000 0.438 100 R N -0.085 120.432 120.500 0.029 0.000 2.200 100 R HA -0.134 4.206 4.340 0.000 0.000 0.234 100 R C 0.796 177.128 176.300 0.054 0.000 1.127 100 R CA 0.976 57.105 56.100 0.048 0.000 0.989 100 R CB -0.094 30.242 30.300 0.059 0.000 0.869 100 R HN 0.465 nan 8.270 nan 0.000 0.459 101 E N -0.329 119.917 120.200 0.077 0.000 2.511 101 E HA 0.133 4.483 4.350 0.000 0.000 0.214 101 E C 0.662 177.307 176.600 0.076 0.000 1.062 101 E CA -0.216 56.227 56.400 0.072 0.000 1.213 101 E CB 0.690 30.439 29.700 0.081 0.000 1.214 101 E HN 0.060 nan 8.360 nan 0.000 0.441 102 R N -0.027 120.515 120.500 0.069 0.000 2.215 102 R HA 0.088 4.428 4.340 0.000 0.000 0.190 102 R C 0.281 176.610 176.300 0.049 0.000 0.968 102 R CA 0.566 56.709 56.100 0.072 0.000 1.122 102 R CB -0.087 30.271 30.300 0.096 0.000 1.151 102 R HN 0.209 nan 8.270 nan 0.000 0.582 103 T N 1.047 115.623 114.554 0.037 0.000 1.190 103 T HA -0.138 4.212 4.350 0.000 0.000 0.698 103 T C 0.545 175.260 174.700 0.025 0.000 0.975 103 T CA 1.096 63.212 62.100 0.027 0.000 3.698 103 T CB -1.156 67.726 68.868 0.024 0.000 2.099 103 T HN 0.818 nan 8.240 nan 0.000 0.381 104 G N 5.028 113.840 108.800 0.020 0.000 2.649 104 G HA2 -0.222 3.738 3.960 0.000 0.000 0.413 104 G HA3 -0.222 3.738 3.960 0.000 0.000 0.413 104 G C 0.793 175.707 174.900 0.022 0.000 1.335 104 G CA 0.662 45.772 45.100 0.017 0.000 0.917 104 G HN 1.407 nan 8.290 nan 0.000 0.552 105 K N -2.079 118.332 120.400 0.019 0.000 6.348 105 K HA -0.419 3.901 4.320 0.000 0.000 0.437 105 K C 2.624 179.241 176.600 0.029 0.000 0.648 105 K CA 3.865 60.164 56.287 0.020 0.000 1.392 105 K CB -1.949 30.561 32.500 0.017 0.000 0.964 105 K HN 1.834 nan 8.250 nan 0.000 0.859 106 A N 0.770 123.611 122.820 0.034 0.000 2.186 106 A HA 0.095 4.415 4.320 0.000 0.000 0.219 106 A C 2.044 179.670 177.584 0.069 0.000 1.159 106 A CA 2.435 54.500 52.037 0.046 0.000 0.680 106 A CB -0.374 18.653 19.000 0.046 0.000 0.787 106 A HN 0.603 nan 8.150 nan 0.000 0.467 107 A N -1.122 121.735 122.820 0.062 0.000 2.431 107 A HA 0.400 4.720 4.320 0.000 0.000 0.239 107 A C 0.975 178.594 177.584 0.058 0.000 1.230 107 A CA -0.419 51.662 52.037 0.073 0.000 0.928 107 A CB 0.116 19.148 19.000 0.053 0.000 1.006 107 A HN 0.435 nan 8.150 nan 0.000 0.520 108 R N 0.215 120.743 120.500 0.047 0.000 2.774 108 R HA 0.493 4.833 4.340 0.000 0.000 0.269 108 R C 0.019 176.349 176.300 0.050 0.000 1.068 108 R CA 0.493 56.614 56.100 0.037 0.000 1.180 108 R CB 0.437 30.753 30.300 0.026 0.000 1.077 108 R HN 0.555 nan 8.270 nan 0.000 0.513 109 I N -1.807 118.788 120.570 0.041 0.000 2.571 109 I HA 0.380 4.550 4.170 0.000 0.000 0.289 109 I C -0.785 175.352 176.117 0.033 0.000 1.115 109 I CA -1.242 60.088 61.300 0.049 0.000 1.045 109 I CB 2.056 40.091 38.000 0.059 0.000 1.238 109 I HN 0.312 nan 8.210 nan 0.000 0.424 110 K N 4.175 124.594 120.400 0.031 0.000 2.559 110 K HA -0.002 4.318 4.320 0.000 0.000 0.279 110 K C -0.117 176.494 176.600 0.018 0.000 0.967 110 K CA 0.199 56.499 56.287 0.021 0.000 1.000 110 K CB 0.511 33.023 32.500 0.019 0.000 0.890 110 K HN 0.610 nan 8.250 nan 0.000 0.501 111 E N 1.427 121.634 120.200 0.012 0.000 2.383 111 E HA 0.038 4.388 4.350 0.000 0.000 0.264 111 E C 0.986 177.590 176.600 0.008 0.000 1.050 111 E CA -0.085 56.320 56.400 0.008 0.000 0.896 111 E CB 0.520 30.223 29.700 0.004 0.000 0.982 111 E HN 0.384 nan 8.360 nan 0.000 0.424 112 R N 2.316 122.820 120.500 0.007 0.000 2.235 112 R HA 0.028 4.368 4.340 0.000 0.000 0.213 112 R C 0.066 176.367 176.300 0.003 0.000 1.059 112 R CA 0.280 56.383 56.100 0.005 0.000 0.997 112 R CB -0.714 29.589 30.300 0.004 0.000 0.884 112 R HN 0.702 nan 8.270 nan 0.000 0.462 113 L N 1.171 122.395 121.223 0.001 0.000 3.419 113 L HA -0.287 4.053 4.340 0.000 0.000 0.579 113 L C -1.724 175.145 176.870 -0.001 0.000 1.012 113 L CA 0.520 55.360 54.840 -0.000 0.000 1.160 113 L CB -1.465 40.594 42.059 0.001 0.000 1.111 113 L HN 0.475 nan 8.230 nan 0.000 0.659 114 N N 0.000 118.699 118.700 -0.002 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 114 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667