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 3dgm_1_A DATA FIRST_RESID 5 DATA SEQUENCE DDDDKKTNWL KRIYRVRPCV KCKVAPRDWK VKNKHLRIYN MCKTCFNNSI DATA SEQUENCE DIGDDTYHGH VDWLMYADS 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 5 D HA 0.000 nan 4.640 nan 0.000 0.000 5 D C 0.000 176.315 176.300 0.026 0.000 0.000 5 D CA 0.000 54.010 54.000 0.017 0.000 0.000 5 D CB 0.000 40.808 40.800 0.014 0.000 0.000 6 D N 1.857 122.279 120.400 0.036 0.000 2.144 6 D HA -0.138 4.503 4.640 0.000 0.000 0.199 6 D C 1.152 177.487 176.300 0.059 0.000 0.984 6 D CA 0.852 54.882 54.000 0.051 0.000 0.834 6 D CB 0.335 41.168 40.800 0.054 0.000 0.955 6 D HN 0.471 nan 8.370 nan 0.000 0.465 7 D N 0.810 121.246 120.400 0.061 0.000 2.182 7 D HA -0.126 4.514 4.640 0.000 0.000 0.201 7 D C 1.440 177.757 176.300 0.028 0.000 0.986 7 D CA 0.809 54.848 54.000 0.065 0.000 0.847 7 D CB -0.151 40.708 40.800 0.097 0.000 0.942 7 D HN 0.184 nan 8.370 nan 0.000 0.467 8 D N 0.365 120.775 120.400 0.017 0.000 2.178 8 D HA -0.072 4.568 4.640 0.000 0.000 0.202 8 D C 1.963 178.258 176.300 -0.009 0.000 0.974 8 D CA 0.628 54.623 54.000 -0.009 0.000 0.841 8 D CB 0.005 40.795 40.800 -0.017 0.000 0.953 8 D HN 0.258 nan 8.370 nan 0.000 0.478 9 K N 0.594 121.009 120.400 0.024 0.000 2.009 9 K HA -0.182 4.138 4.320 0.000 0.000 0.210 9 K C 2.030 178.711 176.600 0.136 0.000 1.049 9 K CA 1.100 57.424 56.287 0.062 0.000 0.929 9 K CB -0.053 32.513 32.500 0.110 0.000 0.714 9 K HN -0.092 nan 8.250 nan 0.000 0.440 10 K N 1.121 121.592 120.400 0.119 0.000 2.032 10 K HA -0.121 4.199 4.320 0.000 0.000 0.209 10 K C 2.011 178.642 176.600 0.052 0.000 1.048 10 K CA 2.095 58.450 56.287 0.113 0.000 0.927 10 K CB -0.733 31.799 32.500 0.053 0.000 0.712 10 K HN 0.055 nan 8.250 nan 0.000 0.441 11 T N 1.246 115.789 114.554 -0.019 0.000 2.708 11 T HA -0.088 4.262 4.350 0.000 0.000 0.266 11 T C 1.489 176.142 174.700 -0.078 0.000 1.037 11 T CA 1.605 63.659 62.100 -0.077 0.000 1.146 11 T CB -0.397 68.417 68.868 -0.089 0.000 0.865 11 T HN 0.273 nan 8.240 nan 0.000 0.435 12 N N 0.029 118.684 118.700 -0.076 0.000 2.188 12 N HA -0.045 4.695 4.740 0.000 0.000 0.184 12 N C 1.481 176.900 175.510 -0.152 0.000 1.018 12 N CA 0.822 53.789 53.050 -0.138 0.000 0.858 12 N CB -0.405 37.969 38.487 -0.189 0.000 0.989 12 N HN 0.573 nan 8.380 nan 0.000 0.426 13 W N 1.448 122.678 121.300 -0.117 0.000 2.358 13 W HA 0.029 4.689 4.660 0.001 0.000 0.303 13 W C 1.977 178.348 176.519 -0.246 0.000 1.208 13 W CA 0.320 57.577 57.345 -0.147 0.000 1.274 13 W CB -0.211 29.181 29.460 -0.113 0.000 1.138 13 W HN 0.017 nan 8.180 nan 0.000 0.515 14 L N 0.155 121.368 121.223 -0.018 0.000 2.083 14 L HA -0.225 4.115 4.340 0.000 0.000 0.209 14 L C 2.246 179.008 176.870 -0.180 0.000 1.083 14 L CA 1.399 56.102 54.840 -0.229 0.000 0.752 14 L CB -0.832 41.080 42.059 -0.244 0.000 0.899 14 L HN -0.005 nan 8.230 nan 0.000 0.433 15 K N -0.044 120.277 120.400 -0.132 0.000 2.025 15 K HA -0.205 4.115 4.320 0.000 0.000 0.207 15 K C 2.204 178.774 176.600 -0.050 0.000 1.049 15 K CA 1.267 57.494 56.287 -0.100 0.000 0.933 15 K CB -0.214 32.218 32.500 -0.113 0.000 0.714 15 K HN 0.183 nan 8.250 nan 0.000 0.438 16 R N 1.559 122.018 120.500 -0.068 0.000 2.080 16 R HA -0.135 4.206 4.340 0.000 0.000 0.236 16 R C 2.215 178.513 176.300 -0.002 0.000 1.137 16 R CA 1.459 57.530 56.100 -0.048 0.000 0.943 16 R CB -0.391 29.842 30.300 -0.112 0.000 0.846 16 R HN 0.091 nan 8.270 nan 0.000 0.431 17 I N 0.028 120.597 120.570 -0.003 0.000 2.151 17 I HA -0.342 3.828 4.170 0.000 0.000 0.243 17 I C 2.268 178.343 176.117 -0.071 0.000 1.080 17 I CA 1.673 62.922 61.300 -0.086 0.000 1.339 17 I CB -0.439 37.337 38.000 -0.372 0.000 1.039 17 I HN 0.296 nan 8.210 nan 0.000 0.409 18 Y N 1.262 121.448 120.300 -0.189 0.000 2.224 18 Y HA -0.233 4.317 4.550 -0.000 0.000 0.289 18 Y C 2.736 178.586 175.900 -0.082 0.000 1.146 18 Y CA 1.616 59.628 58.100 -0.147 0.000 1.182 18 Y CB -0.242 38.088 38.460 -0.216 0.000 0.983 18 Y HN -0.029 nan 8.280 nan 0.000 0.524 19 R N -0.274 120.175 120.500 -0.085 0.000 2.062 19 R HA -0.084 4.256 4.340 0.000 0.000 0.229 19 R C 2.102 178.330 176.300 -0.120 0.000 1.128 19 R CA 1.746 57.781 56.100 -0.108 0.000 0.960 19 R CB -0.368 29.909 30.300 -0.038 0.000 0.855 19 R HN 0.394 nan 8.270 nan 0.000 0.432 20 V N -1.464 118.404 119.914 -0.077 0.000 3.406 20 V HA 0.183 4.303 4.120 0.000 0.000 0.263 20 V C 0.394 176.459 176.094 -0.048 0.000 1.172 20 V CA 0.522 62.793 62.300 -0.048 0.000 1.140 20 V CB -0.289 31.527 31.823 -0.011 0.000 0.784 20 V HN 0.095 nan 8.190 nan 0.000 0.467 21 R N 2.338 122.795 120.500 -0.072 0.000 2.352 21 R HA 0.464 4.804 4.340 0.000 0.000 0.304 21 R C -2.688 173.554 176.300 -0.097 0.000 1.104 21 R CA -1.796 54.275 56.100 -0.050 0.000 0.991 21 R CB 1.408 31.708 30.300 0.001 0.000 1.140 21 R HN 0.350 nan 8.270 nan 0.000 0.540 22 P HA -0.036 nan 4.420 nan 0.000 0.275 22 P C 0.322 177.595 177.300 -0.045 0.000 1.270 22 P CA -0.575 62.468 63.100 -0.095 0.000 0.791 22 P CB 0.613 32.274 31.700 -0.065 0.000 1.089 23 C N 1.232 120.517 119.300 -0.025 0.000 2.275 23 C HA -0.043 4.417 4.460 0.000 0.000 0.391 23 C C 2.354 177.337 174.990 -0.012 0.000 1.503 23 C CA 0.333 59.358 59.018 0.011 0.000 1.502 23 C CB -1.511 26.238 27.740 0.016 0.000 2.529 23 C HN 0.421 nan 8.230 nan 0.000 0.588 24 V N 3.434 123.351 119.914 0.004 0.000 2.913 24 V HA -0.033 4.087 4.120 0.000 0.000 0.260 24 V C 2.017 177.969 176.094 -0.236 0.000 1.098 24 V CA 2.162 64.435 62.300 -0.046 0.000 1.121 24 V CB -0.837 31.024 31.823 0.063 0.000 0.714 24 V HN 0.949 nan 8.190 nan 0.000 0.487 25 K N 1.340 121.595 120.400 -0.242 0.000 2.225 25 K HA 0.102 4.422 4.320 0.000 0.000 0.204 25 K C 1.987 178.483 176.600 -0.174 0.000 1.047 25 K CA 1.750 57.826 56.287 -0.351 0.000 0.970 25 K CB -0.647 31.698 32.500 -0.258 0.000 0.939 25 K HN 0.686 nan 8.250 nan 0.000 0.472 26 C N 1.017 120.263 119.300 -0.089 0.000 2.563 26 C HA 0.368 4.828 4.460 0.000 0.000 0.268 26 C C 0.406 175.369 174.990 -0.045 0.000 1.365 26 C CA -0.082 58.905 59.018 -0.053 0.000 1.754 26 C CB -0.225 27.501 27.740 -0.023 0.000 1.932 26 C HN 0.544 nan 8.230 nan 0.000 0.536 27 K N -0.029 120.341 120.400 -0.049 0.000 3.426 27 K HA -0.181 4.139 4.320 0.000 0.000 0.315 27 K C 0.676 177.259 176.600 -0.029 0.000 1.293 27 K CA 1.215 57.480 56.287 -0.037 0.000 0.955 27 K CB -2.327 30.153 32.500 -0.034 0.000 1.238 27 K HN 0.601 nan 8.250 nan 0.000 0.441 28 V N -0.267 119.632 119.914 -0.024 0.000 2.950 28 V HA 0.207 4.327 4.120 0.000 0.000 0.231 28 V C 1.149 177.232 176.094 -0.019 0.000 1.205 28 V CA 0.805 63.094 62.300 -0.019 0.000 1.239 28 V CB 0.147 31.963 31.823 -0.011 0.000 1.050 28 V HN 0.424 nan 8.190 nan 0.000 0.498 29 A N 2.521 125.338 122.820 -0.006 0.000 2.483 29 A HA 0.452 4.773 4.320 0.000 0.000 0.238 29 A C -2.310 175.267 177.584 -0.013 0.000 1.070 29 A CA -0.678 51.364 52.037 0.008 0.000 0.770 29 A CB -0.627 18.393 19.000 0.033 0.000 1.008 29 A HN 0.310 nan 8.150 nan 0.000 0.497 30 P HA 0.154 nan 4.420 nan 0.000 0.270 30 P C -0.323 176.991 177.300 0.023 0.000 1.223 30 P CA -0.093 62.944 63.100 -0.105 0.000 0.785 30 P CB 0.418 32.093 31.700 -0.041 0.000 0.923 31 R N 0.841 121.331 120.500 -0.017 0.000 2.594 31 R HA 0.158 4.498 4.340 0.000 0.000 0.272 31 R C 0.462 177.058 176.300 0.494 0.000 1.074 31 R CA -0.273 55.963 56.100 0.227 0.000 1.105 31 R CB 0.014 30.449 30.300 0.225 0.000 1.008 31 R HN 0.498 nan 8.270 nan 0.000 0.472 32 D N 1.692 122.324 120.400 0.387 0.000 2.368 32 D HA 0.090 4.730 4.640 0.000 0.000 0.240 32 D C -0.663 175.997 176.300 0.600 0.000 1.169 32 D CA 0.340 54.566 54.000 0.376 0.000 0.906 32 D CB 0.621 41.506 40.800 0.141 0.000 1.187 32 D HN 0.389 nan 8.370 nan 0.000 0.435 33 W N 0.676 122.171 121.300 0.325 0.000 3.059 33 W HA 0.483 5.143 4.660 -0.000 0.000 0.329 33 W C -1.636 174.941 176.519 0.097 0.000 1.246 33 W CA -0.986 56.428 57.345 0.115 0.000 1.190 33 W CB 0.063 29.523 29.460 0.001 0.000 1.423 33 W HN 0.518 nan 8.180 nan 0.000 0.571 34 K N 0.004 120.481 120.400 0.129 0.000 2.556 34 K HA 0.683 5.003 4.320 0.000 0.000 0.274 34 K C -1.886 174.840 176.600 0.211 0.000 0.966 34 K CA -0.951 55.347 56.287 0.018 0.000 0.865 34 K CB 2.140 34.615 32.500 -0.042 0.000 1.444 34 K HN 0.227 nan 8.250 nan 0.000 0.433 35 V N 1.609 121.635 119.914 0.187 0.000 2.498 35 V HA 0.298 4.418 4.120 0.000 0.000 0.279 35 V C -0.435 175.717 176.094 0.096 0.000 1.048 35 V CA -0.263 62.138 62.300 0.168 0.000 0.967 35 V CB 0.838 32.763 31.823 0.169 0.000 0.988 35 V HN 0.814 nan 8.190 nan 0.000 0.473 36 K N 5.568 126.031 120.400 0.106 0.000 2.646 36 K HA 0.360 4.680 4.320 0.000 0.000 0.210 36 K C 0.543 177.229 176.600 0.142 0.000 1.020 36 K CA 0.126 56.463 56.287 0.085 0.000 1.040 36 K CB 0.226 32.749 32.500 0.040 0.000 1.253 36 K HN 0.859 nan 8.250 nan 0.000 0.532 37 N N 2.198 120.970 118.700 0.120 0.000 2.255 37 N HA -0.401 4.339 4.740 0.000 0.000 0.167 37 N C -0.321 175.287 175.510 0.164 0.000 0.511 37 N CA 2.165 55.297 53.050 0.137 0.000 1.462 37 N CB -0.885 37.683 38.487 0.135 0.000 1.370 37 N HN 0.528 nan 8.380 nan 0.000 0.407 38 K N 0.180 120.699 120.400 0.199 0.000 2.455 38 K HA 0.263 4.583 4.320 0.000 0.000 0.206 38 K C -0.692 175.828 176.600 -0.133 0.000 1.027 38 K CA -0.107 56.259 56.287 0.132 0.000 1.113 38 K CB 0.240 32.862 32.500 0.204 0.000 0.850 38 K HN 0.471 nan 8.250 nan 0.000 0.503 39 H N -0.015 119.107 119.070 0.087 0.000 2.529 39 H HA 0.293 4.849 4.556 0.001 0.000 0.348 39 H C -1.120 174.251 175.328 0.070 0.000 1.152 39 H CA -0.937 55.154 56.048 0.072 0.000 1.202 39 H CB 1.511 31.306 29.762 0.055 0.000 1.562 39 H HN -0.088 nan 8.280 nan 0.000 0.515 40 L N 2.333 123.674 121.223 0.197 0.000 2.264 40 L HA 0.358 4.698 4.340 0.000 0.000 0.289 40 L C -0.072 176.942 176.870 0.240 0.000 1.044 40 L CA -0.336 54.610 54.840 0.177 0.000 0.807 40 L CB 0.509 42.614 42.059 0.077 0.000 1.192 40 L HN 0.586 nan 8.230 nan 0.000 0.425 41 R N 6.148 126.721 120.500 0.122 0.000 2.207 41 R HA 0.511 4.851 4.340 0.000 0.000 0.334 41 R C -1.186 175.082 176.300 -0.054 0.000 1.013 41 R CA -0.385 55.691 56.100 -0.039 0.000 0.858 41 R CB 0.398 30.497 30.300 -0.335 0.000 1.094 41 R HN 0.768 nan 8.270 nan 0.000 0.457 42 I N 6.057 126.700 120.570 0.122 0.000 2.307 42 I HA 0.196 4.366 4.170 0.000 0.000 0.289 42 I C -0.458 175.732 176.117 0.122 0.000 1.021 42 I CA -0.866 60.557 61.300 0.205 0.000 1.224 42 I CB 0.623 38.838 38.000 0.359 0.000 1.376 42 I HN 0.540 nan 8.210 nan 0.000 0.470 43 Y N 4.981 125.433 120.300 0.254 0.000 2.357 43 Y HA 0.067 4.617 4.550 -0.001 0.000 0.340 43 Y C 1.666 177.671 175.900 0.175 0.000 1.260 43 Y CA -0.124 58.076 58.100 0.167 0.000 1.425 43 Y CB 0.303 38.769 38.460 0.009 0.000 1.326 43 Y HN 0.479 nan 8.280 nan 0.000 0.580 44 N N 0.540 119.443 118.700 0.338 0.000 2.309 44 N HA -0.069 4.671 4.740 0.000 0.000 0.182 44 N C -0.084 175.557 175.510 0.219 0.000 1.018 44 N CA 1.210 54.414 53.050 0.257 0.000 0.876 44 N CB 0.035 38.681 38.487 0.266 0.000 0.972 44 N HN 0.568 nan 8.380 nan 0.000 0.434 45 M N -0.030 119.706 119.600 0.227 0.000 2.664 45 M HA 0.279 4.759 4.480 0.000 0.000 0.314 45 M C 0.221 176.624 176.300 0.171 0.000 1.200 45 M CA -1.005 54.404 55.300 0.183 0.000 0.916 45 M CB 2.683 35.420 32.600 0.229 0.000 1.717 45 M HN 0.067 nan 8.290 nan 0.000 0.470 46 C N 0.338 119.720 119.300 0.137 0.000 2.705 46 C HA 0.244 4.704 4.460 0.000 0.000 0.348 46 C C 1.670 176.743 174.990 0.139 0.000 1.386 46 C CA -0.385 58.714 59.018 0.135 0.000 2.361 46 C CB 0.203 28.003 27.740 0.101 0.000 2.486 46 C HN 1.046 nan 8.230 nan 0.000 0.728 47 K N 0.381 120.849 120.400 0.115 0.000 2.057 47 K HA -0.036 4.285 4.320 0.000 0.000 0.206 47 K C 2.127 178.805 176.600 0.131 0.000 1.050 47 K CA 2.265 58.623 56.287 0.118 0.000 0.935 47 K CB -0.741 31.798 32.500 0.064 0.000 0.715 47 K HN 0.887 nan 8.250 nan 0.000 0.439 48 T N -0.104 114.503 114.554 0.088 0.000 2.684 48 T HA -0.188 4.162 4.350 0.000 0.000 0.267 48 T C 2.006 176.742 174.700 0.061 0.000 1.036 48 T CA 1.576 63.712 62.100 0.059 0.000 1.148 48 T CB -0.593 68.301 68.868 0.044 0.000 0.863 48 T HN 0.315 nan 8.240 nan 0.000 0.436 49 C N 0.605 119.956 119.300 0.085 0.000 2.457 49 C HA 0.079 4.539 4.460 0.000 0.000 0.278 49 C C 2.310 177.376 174.990 0.127 0.000 1.309 49 C CA -0.313 58.756 59.018 0.084 0.000 1.735 49 C CB -1.393 26.393 27.740 0.075 0.000 1.992 49 C HN 0.565 nan 8.230 nan 0.000 0.493 50 F N 3.034 122.994 119.950 0.017 0.000 2.046 50 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 50 F C 2.162 177.956 175.800 -0.010 0.000 1.123 50 F CA 1.988 59.979 58.000 -0.014 0.000 1.199 50 F CB -0.800 38.136 39.000 -0.108 0.000 0.972 50 F HN 0.187 nan 8.300 nan 0.000 0.474 51 N N 0.734 119.329 118.700 -0.174 0.000 2.094 51 N HA -0.265 4.475 4.740 0.000 0.000 0.191 51 N C 1.676 177.067 175.510 -0.198 0.000 1.023 51 N CA 1.641 54.544 53.050 -0.245 0.000 0.857 51 N CB -1.033 37.413 38.487 -0.067 0.000 1.013 51 N HN 0.463 nan 8.380 nan 0.000 0.426 52 N N 0.619 119.262 118.700 -0.095 0.000 2.120 52 N HA -0.143 4.597 4.740 0.000 0.000 0.188 52 N C 1.639 177.116 175.510 -0.055 0.000 1.024 52 N CA 1.814 54.831 53.050 -0.054 0.000 0.852 52 N CB -0.223 38.257 38.487 -0.011 0.000 1.003 52 N HN 0.249 nan 8.380 nan 0.000 0.424 53 S N -0.112 115.562 115.700 -0.044 0.000 2.419 53 S HA -0.098 4.372 4.470 0.000 0.000 0.233 53 S C 1.916 176.500 174.600 -0.028 0.000 1.016 53 S CA 0.766 58.982 58.200 0.027 0.000 0.974 53 S CB -0.517 62.802 63.200 0.199 0.000 0.786 53 S HN 0.285 nan 8.310 nan 0.000 0.492 54 I N 2.860 123.335 120.570 -0.158 0.000 2.252 54 I HA -0.096 4.074 4.170 0.000 0.000 0.245 54 I C 2.024 178.088 176.117 -0.088 0.000 1.102 54 I CA 1.253 62.465 61.300 -0.148 0.000 1.385 54 I CB -1.437 36.397 38.000 -0.276 0.000 1.064 54 I HN 0.283 nan 8.210 nan 0.000 0.414 55 D N 1.192 121.541 120.400 -0.086 0.000 2.117 55 D HA -0.132 4.508 4.640 0.000 0.000 0.197 55 D C 2.142 178.422 176.300 -0.033 0.000 0.987 55 D CA 1.302 55.271 54.000 -0.052 0.000 0.829 55 D CB -0.138 40.634 40.800 -0.046 0.000 0.961 55 D HN 0.530 nan 8.370 nan 0.000 0.460 56 I N -2.905 117.649 120.570 -0.026 0.000 3.251 56 I HA 0.221 4.391 4.170 0.000 0.000 0.277 56 I C 1.197 177.303 176.117 -0.018 0.000 1.268 56 I CA 0.774 62.066 61.300 -0.014 0.000 1.449 56 I CB -0.158 37.842 38.000 0.000 0.000 1.083 56 I HN 0.010 nan 8.210 nan 0.000 0.464 57 G N 1.867 110.651 108.800 -0.027 0.000 2.182 57 G HA2 -0.273 3.688 3.960 0.000 0.000 0.248 57 G HA3 -0.273 3.688 3.960 0.000 0.000 0.248 57 G C -0.446 174.422 174.900 -0.054 0.000 1.042 57 G CA 0.372 45.451 45.100 -0.035 0.000 0.775 57 G HN 0.592 nan 8.290 nan 0.000 0.501 58 D N 0.430 120.795 120.400 -0.057 0.000 2.381 58 D HA 0.480 5.120 4.640 0.000 0.000 0.235 58 D C 0.827 176.977 176.300 -0.250 0.000 1.068 58 D CA -0.364 53.582 54.000 -0.090 0.000 0.832 58 D CB 1.004 41.803 40.800 -0.001 0.000 1.101 58 D HN 0.143 nan 8.370 nan 0.000 0.515 59 D N 1.417 121.594 120.400 -0.372 0.000 2.368 59 D HA -0.008 4.632 4.640 0.000 0.000 0.218 59 D C 0.956 177.004 176.300 -0.420 0.000 1.112 59 D CA -0.076 53.462 54.000 -0.769 0.000 0.834 59 D CB 0.030 40.487 40.800 -0.572 0.000 0.953 59 D HN 0.233 nan 8.370 nan 0.000 0.505 60 T N -0.050 114.313 114.554 -0.317 0.000 2.665 60 T HA -0.208 4.142 4.350 0.000 0.000 0.268 60 T C 0.794 175.191 174.700 -0.505 0.000 1.035 60 T CA 1.417 63.250 62.100 -0.445 0.000 1.151 60 T CB -0.400 68.080 68.868 -0.646 0.000 0.862 60 T HN 0.309 nan 8.240 nan 0.000 0.438 61 Y N 0.093 120.444 120.300 0.085 0.000 2.457 61 Y HA 0.258 4.809 4.550 0.001 0.000 0.263 61 Y C 1.084 177.168 175.900 0.307 0.000 1.164 61 Y CA -0.947 57.257 58.100 0.174 0.000 1.274 61 Y CB -0.641 37.920 38.460 0.169 0.000 1.097 61 Y HN 0.365 nan 8.280 nan 0.000 0.523 62 H N 0.359 119.564 119.070 0.225 0.000 2.972 62 H HA 0.361 4.916 4.556 -0.000 0.000 0.343 62 H C 0.787 176.222 175.328 0.179 0.000 1.054 62 H CA 0.613 56.807 56.048 0.244 0.000 1.412 62 H CB 0.561 30.460 29.762 0.230 0.000 1.385 62 H HN 0.467 nan 8.280 nan 0.000 0.600 63 G N 1.344 110.325 108.800 0.302 0.000 2.369 63 G HA2 0.130 4.090 3.960 0.000 0.000 0.307 63 G HA3 0.130 4.090 3.960 0.000 0.000 0.307 63 G C -1.732 173.336 174.900 0.281 0.000 1.327 63 G CA -0.616 44.602 45.100 0.197 0.000 0.963 63 G HN 0.955 nan 8.290 nan 0.000 0.590 64 H N -3.068 116.081 119.070 0.131 0.000 2.917 64 H HA 0.708 5.264 4.556 -0.001 0.000 0.299 64 H C -1.941 173.396 175.328 0.015 0.000 1.418 64 H CA -0.672 55.419 56.048 0.071 0.000 1.138 64 H CB 1.408 31.143 29.762 -0.045 0.000 1.830 64 H HN 1.092 nan 8.280 nan 0.000 0.514 65 V N 1.779 121.774 119.914 0.135 0.000 2.569 65 V HA 0.191 4.311 4.120 0.000 0.000 0.301 65 V C -0.840 175.247 176.094 -0.012 0.000 1.044 65 V CA -0.758 61.524 62.300 -0.029 0.000 0.874 65 V CB 1.670 33.486 31.823 -0.011 0.000 1.002 65 V HN 0.677 nan 8.190 nan 0.000 0.424 66 D N 3.178 123.504 120.400 -0.123 0.000 2.256 66 D HA 0.443 5.083 4.640 0.000 0.000 0.250 66 D C -0.925 175.223 176.300 -0.254 0.000 1.093 66 D CA 0.174 54.138 54.000 -0.059 0.000 0.882 66 D CB 1.489 42.251 40.800 -0.063 0.000 1.185 66 D HN 0.472 nan 8.370 nan 0.000 0.437 67 W N 1.913 123.300 121.300 0.144 0.000 2.619 67 W HA 0.298 4.959 4.660 0.002 0.000 0.327 67 W C -0.354 176.199 176.519 0.057 0.000 1.027 67 W CA -1.112 56.287 57.345 0.089 0.000 1.233 67 W CB 0.987 30.457 29.460 0.017 0.000 1.370 67 W HN 0.131 nan 8.180 nan 0.000 0.453 68 L N 4.375 125.711 121.223 0.188 0.000 2.559 68 L HA 0.039 4.379 4.340 0.000 0.000 0.274 68 L C 0.824 177.642 176.870 -0.087 0.000 1.205 68 L CA 1.127 55.898 54.840 -0.115 0.000 0.907 68 L CB 0.481 42.520 42.059 -0.033 0.000 1.153 68 L HN 0.701 nan 8.230 nan 0.000 0.490 69 M N 4.104 123.538 119.600 -0.277 0.000 2.506 69 M HA 0.028 4.508 4.480 0.000 0.000 0.260 69 M C -0.528 175.351 176.300 -0.701 0.000 1.104 69 M CA 0.709 55.717 55.300 -0.487 0.000 1.112 69 M CB -0.035 32.190 32.600 -0.625 0.000 1.401 69 M HN 0.477 nan 8.290 nan 0.000 0.473 70 Y N -1.555 118.724 120.300 -0.034 0.000 2.496 70 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 70 Y C 1.091 176.993 175.900 0.005 0.000 1.140 70 Y CA -0.804 57.286 58.100 -0.017 0.000 1.166 70 Y CB 0.906 39.348 38.460 -0.030 0.000 1.249 70 Y HN -0.100 nan 8.280 nan 0.000 0.479 71 A N -0.032 122.889 122.820 0.169 0.000 1.969 71 A HA -0.098 4.222 4.320 0.000 0.000 0.218 71 A C 0.449 178.093 177.584 0.098 0.000 1.169 71 A CA 1.416 53.520 52.037 0.112 0.000 0.635 71 A CB -0.199 18.858 19.000 0.094 0.000 0.810 71 A HN 0.701 nan 8.150 nan 0.000 0.445 72 D N 0.045 120.509 120.400 0.107 0.000 2.381 72 D HA 0.401 5.041 4.640 0.000 0.000 0.235 72 D C 0.053 176.390 176.300 0.060 0.000 1.068 72 D CA 0.187 54.226 54.000 0.065 0.000 0.832 72 D CB 1.526 42.349 40.800 0.038 0.000 1.101 72 D HN 0.322 nan 8.370 nan 0.000 0.515 73 S N 0.000 115.731 115.700 0.051 0.000 2.498 73 S HA 0.000 4.470 4.470 0.000 0.000 0.327 73 S CA 0.000 58.227 58.200 0.045 0.000 1.107 73 S CB 0.000 63.229 63.200 0.049 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517