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 3dgn_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 0.000 176.288 176.300 -0.020 0.000 0.000 5 D CA 0.000 53.985 54.000 -0.025 0.000 0.000 5 D CB 0.000 40.777 40.800 -0.039 0.000 0.000 6 D N 1.458 121.853 120.400 -0.008 0.000 2.158 6 D HA -0.144 4.497 4.640 0.002 0.000 0.197 6 D C 1.011 177.314 176.300 0.005 0.000 0.995 6 D CA 0.961 54.967 54.000 0.010 0.000 0.846 6 D CB 0.263 41.076 40.800 0.021 0.000 0.941 6 D HN 0.489 nan 8.370 nan 0.000 0.456 7 D N 0.489 120.871 120.400 -0.029 0.000 2.354 7 D HA -0.116 4.525 4.640 0.002 0.000 0.216 7 D C 1.069 177.336 176.300 -0.054 0.000 0.970 7 D CA 0.733 54.695 54.000 -0.063 0.000 0.905 7 D CB -0.012 40.697 40.800 -0.153 0.000 0.903 7 D HN 0.255 nan 8.370 nan 0.000 0.508 8 D N -0.195 120.179 120.400 -0.043 0.000 2.327 8 D HA 0.025 4.666 4.640 0.002 0.000 0.205 8 D C 1.858 178.135 176.300 -0.039 0.000 0.989 8 D CA 0.240 54.208 54.000 -0.053 0.000 0.873 8 D CB 0.257 41.022 40.800 -0.058 0.000 0.955 8 D HN 0.143 nan 8.370 nan 0.000 0.515 9 K N 0.648 121.047 120.400 -0.001 0.000 2.025 9 K HA -0.134 4.187 4.320 0.002 0.000 0.207 9 K C 1.963 178.635 176.600 0.121 0.000 1.049 9 K CA 0.998 57.311 56.287 0.044 0.000 0.933 9 K CB 0.132 32.689 32.500 0.094 0.000 0.714 9 K HN -0.151 nan 8.250 nan 0.000 0.438 10 K N 0.788 121.256 120.400 0.114 0.000 2.026 10 K HA -0.102 4.219 4.320 0.002 0.000 0.208 10 K C 1.930 178.571 176.600 0.067 0.000 1.048 10 K CA 2.018 58.385 56.287 0.133 0.000 0.929 10 K CB -0.626 31.935 32.500 0.102 0.000 0.713 10 K HN 0.003 nan 8.250 nan 0.000 0.439 11 T N 1.303 115.853 114.554 -0.006 0.000 2.737 11 T HA -0.107 4.244 4.350 0.002 0.000 0.269 11 T C 1.186 175.839 174.700 -0.079 0.000 1.040 11 T CA 1.695 63.760 62.100 -0.058 0.000 1.142 11 T CB -0.354 68.465 68.868 -0.083 0.000 0.861 11 T HN 0.317 nan 8.240 nan 0.000 0.456 12 N N -0.501 118.145 118.700 -0.091 0.000 2.446 12 N HA 0.035 4.776 4.740 0.002 0.000 0.179 12 N C 1.295 176.692 175.510 -0.189 0.000 1.054 12 N CA 0.361 53.312 53.050 -0.165 0.000 0.905 12 N CB -0.285 38.064 38.487 -0.230 0.000 0.973 12 N HN 0.567 nan 8.380 nan 0.000 0.448 13 W N 1.411 122.640 121.300 -0.118 0.000 2.407 13 W HA 0.118 4.779 4.660 0.002 0.000 0.305 13 W C 1.913 178.287 176.519 -0.242 0.000 1.196 13 W CA 0.283 57.538 57.345 -0.149 0.000 1.311 13 W CB -0.158 29.226 29.460 -0.127 0.000 1.135 13 W HN -0.027 nan 8.180 nan 0.000 0.514 14 L N 0.186 121.401 121.223 -0.013 0.000 2.046 14 L HA -0.238 4.103 4.340 0.002 0.000 0.208 14 L C 2.362 179.139 176.870 -0.155 0.000 1.077 14 L CA 1.376 56.081 54.840 -0.224 0.000 0.747 14 L CB -0.959 40.965 42.059 -0.225 0.000 0.896 14 L HN -0.057 nan 8.230 nan 0.000 0.432 15 K N 0.178 120.504 120.400 -0.124 0.000 2.044 15 K HA -0.258 4.064 4.320 0.002 0.000 0.210 15 K C 2.303 178.872 176.600 -0.051 0.000 1.049 15 K CA 1.666 57.888 56.287 -0.109 0.000 0.927 15 K CB -0.074 32.352 32.500 -0.124 0.000 0.713 15 K HN 0.104 nan 8.250 nan 0.000 0.443 16 R N 0.590 121.054 120.500 -0.060 0.000 2.064 16 R HA -0.078 4.263 4.340 0.002 0.000 0.228 16 R C 2.199 178.512 176.300 0.022 0.000 1.144 16 R CA 1.795 57.875 56.100 -0.033 0.000 0.932 16 R CB -0.422 29.825 30.300 -0.089 0.000 0.833 16 R HN 0.165 nan 8.270 nan 0.000 0.429 17 I N 0.134 120.730 120.570 0.044 0.000 2.181 17 I HA -0.436 3.735 4.170 0.002 0.000 0.240 17 I C 2.378 178.482 176.117 -0.022 0.000 1.006 17 I CA 2.223 63.503 61.300 -0.033 0.000 1.284 17 I CB -0.688 37.126 38.000 -0.310 0.000 0.990 17 I HN 0.368 nan 8.210 nan 0.000 0.408 18 Y N 1.313 121.528 120.300 -0.142 0.000 2.263 18 Y HA -0.183 4.368 4.550 0.002 0.000 0.292 18 Y C 2.816 178.680 175.900 -0.060 0.000 1.130 18 Y CA 1.692 59.727 58.100 -0.108 0.000 1.179 18 Y CB -0.200 38.150 38.460 -0.183 0.000 0.998 18 Y HN 0.016 nan 8.280 nan 0.000 0.532 19 R N 0.263 120.772 120.500 0.016 0.000 2.153 19 R HA -0.063 4.278 4.340 0.002 0.000 0.218 19 R C 1.681 177.942 176.300 -0.065 0.000 1.072 19 R CA 1.609 57.694 56.100 -0.026 0.000 0.990 19 R CB -0.356 29.955 30.300 0.019 0.000 0.889 19 R HN 0.405 nan 8.270 nan 0.000 0.452 20 V N -1.620 118.266 119.914 -0.046 0.000 3.650 20 V HA 0.319 4.441 4.120 0.002 0.000 0.271 20 V C 0.356 176.431 176.094 -0.031 0.000 1.281 20 V CA -0.021 62.261 62.300 -0.029 0.000 1.120 20 V CB -0.203 31.622 31.823 0.003 0.000 0.856 20 V HN 0.063 nan 8.190 nan 0.000 0.443 21 R N 2.573 123.041 120.500 -0.054 0.000 2.310 21 R HA 0.487 4.829 4.340 0.002 0.000 0.316 21 R C -2.756 173.485 176.300 -0.099 0.000 1.004 21 R CA -1.759 54.314 56.100 -0.044 0.000 0.900 21 R CB 1.397 31.700 30.300 0.003 0.000 1.152 21 R HN 0.359 nan 8.270 nan 0.000 0.513 22 P HA 0.011 nan 4.420 nan 0.000 0.274 22 P C 0.218 177.483 177.300 -0.058 0.000 1.246 22 P CA -0.720 62.322 63.100 -0.097 0.000 0.795 22 P CB 0.606 32.269 31.700 -0.061 0.000 1.006 23 C N 2.220 121.497 119.300 -0.038 0.000 1.461 23 C HA -0.087 4.374 4.460 0.002 0.000 0.458 23 C C 2.407 177.377 174.990 -0.033 0.000 1.473 23 C CA 0.526 59.541 59.018 -0.003 0.000 1.643 23 C CB -1.783 25.962 27.740 0.008 0.000 3.017 23 C HN 0.479 nan 8.230 nan 0.000 0.581 24 V N 3.940 123.838 119.914 -0.026 0.000 2.527 24 V HA -0.175 3.946 4.120 0.002 0.000 0.255 24 V C 2.201 178.123 176.094 -0.288 0.000 1.081 24 V CA 2.445 64.679 62.300 -0.110 0.000 1.092 24 V CB -0.750 31.035 31.823 -0.065 0.000 0.673 24 V HN 0.951 nan 8.190 nan 0.000 0.470 25 K N 1.265 121.503 120.400 -0.270 0.000 2.102 25 K HA 0.033 4.354 4.320 0.002 0.000 0.208 25 K C 2.231 178.735 176.600 -0.159 0.000 1.027 25 K CA 1.829 57.913 56.287 -0.338 0.000 0.958 25 K CB -1.069 31.301 32.500 -0.218 0.000 0.819 25 K HN 0.712 nan 8.250 nan 0.000 0.453 26 C N 2.234 121.489 119.300 -0.075 0.000 2.432 26 C HA 0.165 4.626 4.460 0.002 0.000 0.280 26 C C 0.799 175.766 174.990 -0.039 0.000 1.353 26 C CA 0.726 59.721 59.018 -0.040 0.000 1.766 26 C CB -0.918 26.816 27.740 -0.009 0.000 1.924 26 C HN 0.744 nan 8.230 nan 0.000 0.509 27 K N 0.317 120.688 120.400 -0.048 0.000 3.130 27 K HA -0.247 4.074 4.320 0.002 0.000 0.282 27 K C 0.531 177.116 176.600 -0.026 0.000 1.145 27 K CA 1.500 57.763 56.287 -0.040 0.000 0.831 27 K CB -2.627 29.848 32.500 -0.042 0.000 1.226 27 K HN 1.339 nan 8.250 nan 0.000 0.478 28 V N -4.013 115.889 119.914 -0.019 0.000 3.177 28 V HA 0.500 4.621 4.120 0.002 0.000 0.219 28 V C 1.139 177.228 176.094 -0.008 0.000 1.344 28 V CA 0.543 62.836 62.300 -0.012 0.000 1.324 28 V CB 0.143 31.964 31.823 -0.004 0.000 1.165 28 V HN 0.526 nan 8.190 nan 0.000 0.510 29 A N 3.740 126.562 122.820 0.004 0.000 2.425 29 A HA 0.676 4.997 4.320 0.002 0.000 0.242 29 A C -1.988 175.597 177.584 0.002 0.000 1.077 29 A CA -0.525 51.525 52.037 0.020 0.000 0.781 29 A CB -0.599 18.427 19.000 0.043 0.000 1.020 29 A HN 0.587 nan 8.150 nan 0.000 0.494 30 P HA 0.337 nan 4.420 nan 0.000 0.297 30 P C -0.747 176.556 177.300 0.004 0.000 1.307 30 P CA -0.669 62.378 63.100 -0.089 0.000 0.773 30 P CB 0.721 32.322 31.700 -0.165 0.000 1.265 31 R N -0.067 120.382 120.500 -0.085 0.000 2.490 31 R HA 0.278 4.620 4.340 0.002 0.000 0.278 31 R C 0.298 176.895 176.300 0.495 0.000 1.069 31 R CA -0.472 55.736 56.100 0.180 0.000 1.080 31 R CB 0.065 30.458 30.300 0.155 0.000 1.030 31 R HN 0.468 nan 8.270 nan 0.000 0.491 32 D N 1.669 122.320 120.400 0.419 0.000 2.362 32 D HA 0.132 4.773 4.640 0.002 0.000 0.242 32 D C -0.567 176.134 176.300 0.669 0.000 1.132 32 D CA 0.169 54.429 54.000 0.433 0.000 0.907 32 D CB 0.674 41.596 40.800 0.204 0.000 1.195 32 D HN 0.373 nan 8.370 nan 0.000 0.429 33 W N 1.011 122.530 121.300 0.365 0.000 3.025 33 W HA 0.529 5.189 4.660 0.001 0.000 0.343 33 W C -1.326 175.291 176.519 0.164 0.000 1.246 33 W CA -1.021 56.419 57.345 0.158 0.000 1.178 33 W CB 0.128 29.633 29.460 0.074 0.000 1.463 33 W HN 0.490 nan 8.180 nan 0.000 0.578 34 K N -0.221 120.282 120.400 0.171 0.000 2.556 34 K HA 0.640 4.962 4.320 0.002 0.000 0.274 34 K C -2.118 174.605 176.600 0.205 0.000 0.966 34 K CA -0.853 55.461 56.287 0.044 0.000 0.865 34 K CB 2.202 34.706 32.500 0.005 0.000 1.444 34 K HN 0.243 nan 8.250 nan 0.000 0.433 35 V N 2.514 122.547 119.914 0.199 0.000 2.432 35 V HA 0.293 4.414 4.120 0.002 0.000 0.275 35 V C -0.610 175.553 176.094 0.114 0.000 1.043 35 V CA -0.380 62.041 62.300 0.201 0.000 0.925 35 V CB 0.793 32.745 31.823 0.215 0.000 0.985 35 V HN 0.823 nan 8.190 nan 0.000 0.466 36 K N 4.063 124.531 120.400 0.112 0.000 2.575 36 K HA 0.460 4.781 4.320 0.002 0.000 0.236 36 K C 0.594 177.262 176.600 0.114 0.000 0.976 36 K CA -0.548 55.786 56.287 0.080 0.000 0.985 36 K CB 0.914 33.431 32.500 0.028 0.000 1.198 36 K HN 0.589 nan 8.250 nan 0.000 0.464 37 N N 2.690 121.439 118.700 0.082 0.000 2.757 37 N HA -0.424 4.318 4.740 0.002 0.000 0.164 37 N C 0.300 175.832 175.510 0.035 0.000 0.240 37 N CA 2.385 55.473 53.050 0.064 0.000 1.823 37 N CB -0.908 37.604 38.487 0.042 0.000 1.236 37 N HN 0.706 nan 8.380 nan 0.000 0.414 38 K N 0.448 120.879 120.400 0.052 0.000 2.353 38 K HA 0.135 4.456 4.320 0.002 0.000 0.195 38 K C -0.408 175.981 176.600 -0.351 0.000 1.031 38 K CA 0.139 56.281 56.287 -0.242 0.000 1.079 38 K CB 0.177 32.410 32.500 -0.445 0.000 0.857 38 K HN 0.511 nan 8.250 nan 0.000 0.535 39 H N -0.117 118.967 119.070 0.024 0.000 2.492 39 H HA 0.285 4.842 4.556 0.001 0.000 0.345 39 H C -1.100 174.294 175.328 0.109 0.000 1.136 39 H CA -0.852 55.241 56.048 0.074 0.000 1.202 39 H CB 1.657 31.440 29.762 0.035 0.000 1.524 39 H HN -0.110 nan 8.280 nan 0.000 0.506 40 L N 2.253 123.629 121.223 0.255 0.000 2.264 40 L HA 0.401 4.743 4.340 0.002 0.000 0.289 40 L C -0.037 177.005 176.870 0.287 0.000 1.044 40 L CA -0.504 54.482 54.840 0.243 0.000 0.807 40 L CB 0.531 42.691 42.059 0.168 0.000 1.192 40 L HN 0.615 nan 8.230 nan 0.000 0.425 41 R N 6.576 127.168 120.500 0.153 0.000 2.198 41 R HA 0.492 4.833 4.340 0.002 0.000 0.339 41 R C -1.202 175.071 176.300 -0.044 0.000 1.020 41 R CA -0.429 55.656 56.100 -0.027 0.000 0.864 41 R CB 0.320 30.436 30.300 -0.305 0.000 1.105 41 R HN 0.754 nan 8.270 nan 0.000 0.463 42 I N 5.727 126.386 120.570 0.150 0.000 2.297 42 I HA 0.180 4.351 4.170 0.002 0.000 0.291 42 I C -0.383 175.790 176.117 0.094 0.000 1.033 42 I CA -0.910 60.523 61.300 0.221 0.000 1.253 42 I CB 0.303 38.545 38.000 0.403 0.000 1.396 42 I HN 0.504 nan 8.210 nan 0.000 0.476 43 Y N 5.168 125.617 120.300 0.249 0.000 2.397 43 Y HA 0.054 4.605 4.550 0.002 0.000 0.335 43 Y C 1.718 177.704 175.900 0.144 0.000 1.213 43 Y CA -0.046 58.141 58.100 0.145 0.000 1.391 43 Y CB 0.249 38.704 38.460 -0.010 0.000 1.293 43 Y HN 0.488 nan 8.280 nan 0.000 0.557 44 N N 0.968 119.843 118.700 0.293 0.000 2.205 44 N HA -0.139 4.602 4.740 0.002 0.000 0.186 44 N C 0.089 175.715 175.510 0.192 0.000 1.015 44 N CA 1.354 54.537 53.050 0.223 0.000 0.862 44 N CB -0.033 38.592 38.487 0.231 0.000 0.986 44 N HN 0.580 nan 8.380 nan 0.000 0.429 45 M N 0.061 119.786 119.600 0.208 0.000 2.598 45 M HA 0.257 4.739 4.480 0.002 0.000 0.317 45 M C 0.344 176.747 176.300 0.172 0.000 1.201 45 M CA -0.963 54.446 55.300 0.182 0.000 0.971 45 M CB 2.473 35.229 32.600 0.261 0.000 1.657 45 M HN 0.093 nan 8.290 nan 0.000 0.470 46 C N 0.240 119.627 119.300 0.144 0.000 2.553 46 C HA 0.340 4.801 4.460 0.002 0.000 0.345 46 C C 1.710 176.796 174.990 0.160 0.000 1.369 46 C CA -0.538 58.568 59.018 0.147 0.000 2.447 46 C CB 0.450 28.256 27.740 0.110 0.000 2.358 46 C HN 1.003 nan 8.230 nan 0.000 0.676 47 K N 0.685 121.167 120.400 0.137 0.000 2.026 47 K HA -0.067 4.254 4.320 0.002 0.000 0.208 47 K C 2.127 178.820 176.600 0.154 0.000 1.048 47 K CA 2.619 58.990 56.287 0.140 0.000 0.929 47 K CB -0.984 31.569 32.500 0.088 0.000 0.713 47 K HN 0.914 nan 8.250 nan 0.000 0.439 48 T N -0.093 114.524 114.554 0.105 0.000 2.652 48 T HA -0.200 4.151 4.350 0.002 0.000 0.267 48 T C 2.162 176.909 174.700 0.078 0.000 1.039 48 T CA 1.643 63.786 62.100 0.073 0.000 1.153 48 T CB -0.842 68.059 68.868 0.055 0.000 0.863 48 T HN 0.287 nan 8.240 nan 0.000 0.428 49 C N 0.810 120.172 119.300 0.103 0.000 2.425 49 C HA 0.030 4.491 4.460 0.002 0.000 0.277 49 C C 2.343 177.425 174.990 0.155 0.000 1.280 49 C CA -0.186 58.895 59.018 0.106 0.000 1.744 49 C CB -1.514 26.286 27.740 0.101 0.000 1.989 49 C HN 0.549 nan 8.230 nan 0.000 0.491 50 F N 3.117 123.095 119.950 0.048 0.000 2.065 50 F HA -0.178 4.351 4.527 0.003 0.000 0.298 50 F C 2.153 177.972 175.800 0.031 0.000 1.112 50 F CA 2.002 60.022 58.000 0.034 0.000 1.212 50 F CB -0.814 38.153 39.000 -0.054 0.000 0.975 50 F HN 0.193 nan 8.300 nan 0.000 0.476 51 N N 0.689 119.242 118.700 -0.244 0.000 2.205 51 N HA -0.240 4.501 4.740 0.002 0.000 0.186 51 N C 1.624 177.008 175.510 -0.211 0.000 1.015 51 N CA 1.511 54.382 53.050 -0.298 0.000 0.862 51 N CB -0.850 37.582 38.487 -0.092 0.000 0.986 51 N HN 0.455 nan 8.380 nan 0.000 0.429 52 N N 0.562 119.200 118.700 -0.103 0.000 2.171 52 N HA -0.100 4.641 4.740 0.002 0.000 0.184 52 N C 1.631 177.112 175.510 -0.048 0.000 1.021 52 N CA 1.470 54.488 53.050 -0.052 0.000 0.854 52 N CB -0.302 38.183 38.487 -0.003 0.000 0.994 52 N HN 0.177 nan 8.380 nan 0.000 0.426 53 S N 0.010 115.697 115.700 -0.023 0.000 2.419 53 S HA -0.103 4.368 4.470 0.002 0.000 0.235 53 S C 1.908 176.484 174.600 -0.039 0.000 1.019 53 S CA 0.687 58.901 58.200 0.024 0.000 0.982 53 S CB -0.528 62.782 63.200 0.184 0.000 0.789 53 S HN 0.279 nan 8.310 nan 0.000 0.490 54 I N 2.922 123.392 120.570 -0.167 0.000 2.193 54 I HA -0.107 4.064 4.170 0.002 0.000 0.240 54 I C 2.129 178.192 176.117 -0.090 0.000 1.084 54 I CA 1.366 62.576 61.300 -0.150 0.000 1.365 54 I CB -1.389 36.450 38.000 -0.269 0.000 1.064 54 I HN 0.357 nan 8.210 nan 0.000 0.410 55 D N 1.251 121.597 120.400 -0.089 0.000 2.149 55 D HA -0.174 4.467 4.640 0.002 0.000 0.198 55 D C 1.974 178.251 176.300 -0.037 0.000 0.990 55 D CA 1.484 55.451 54.000 -0.055 0.000 0.839 55 D CB -0.071 40.701 40.800 -0.046 0.000 0.948 55 D HN 0.527 nan 8.370 nan 0.000 0.460 56 I N -2.922 117.629 120.570 -0.031 0.000 3.793 56 I HA 0.288 4.459 4.170 0.002 0.000 0.315 56 I C 1.244 177.346 176.117 -0.027 0.000 1.275 56 I CA 0.423 61.711 61.300 -0.019 0.000 1.214 56 I CB -0.080 37.918 38.000 -0.004 0.000 1.018 56 I HN -0.062 nan 8.210 nan 0.000 0.439 57 G N 2.086 110.863 108.800 -0.037 0.000 2.258 57 G HA2 -0.327 3.634 3.960 0.002 0.000 0.274 57 G HA3 -0.327 3.634 3.960 0.002 0.000 0.274 57 G C -0.214 174.642 174.900 -0.073 0.000 1.021 57 G CA 0.769 45.840 45.100 -0.048 0.000 0.798 57 G HN 0.628 nan 8.290 nan 0.000 0.507 58 D N 0.444 120.798 120.400 -0.076 0.000 2.249 58 D HA 0.463 5.104 4.640 0.002 0.000 0.246 58 D C 0.812 176.940 176.300 -0.285 0.000 1.114 58 D CA -0.307 53.620 54.000 -0.121 0.000 0.854 58 D CB 0.947 41.718 40.800 -0.047 0.000 1.132 58 D HN 0.252 nan 8.370 nan 0.000 0.461 59 D N 0.849 121.021 120.400 -0.379 0.000 2.535 59 D HA 0.026 4.668 4.640 0.002 0.000 0.229 59 D C 0.945 176.966 176.300 -0.464 0.000 1.238 59 D CA -0.216 53.326 54.000 -0.764 0.000 0.824 59 D CB -0.033 40.304 40.800 -0.772 0.000 1.045 59 D HN 0.214 nan 8.370 nan 0.000 0.500 60 T N -0.032 114.291 114.554 -0.384 0.000 2.653 60 T HA -0.247 4.105 4.350 0.002 0.000 0.268 60 T C 0.954 175.348 174.700 -0.510 0.000 1.035 60 T CA 1.647 63.459 62.100 -0.481 0.000 1.154 60 T CB -0.480 67.939 68.868 -0.748 0.000 0.862 60 T HN 0.328 nan 8.240 nan 0.000 0.441 61 Y N 0.172 120.517 120.300 0.076 0.000 2.511 61 Y HA 0.195 4.746 4.550 0.002 0.000 0.279 61 Y C 1.293 177.376 175.900 0.306 0.000 1.157 61 Y CA -0.792 57.416 58.100 0.179 0.000 1.300 61 Y CB -0.853 37.712 38.460 0.176 0.000 1.052 61 Y HN 0.376 nan 8.280 nan 0.000 0.529 62 H N 0.613 119.825 119.070 0.235 0.000 3.152 62 H HA 0.234 4.792 4.556 0.002 0.000 0.319 62 H C 0.796 176.213 175.328 0.149 0.000 0.994 62 H CA 0.877 57.063 56.048 0.229 0.000 1.370 62 H CB 0.269 30.157 29.762 0.212 0.000 1.322 62 H HN 0.484 nan 8.280 nan 0.000 0.590 63 G N 1.676 110.615 108.800 0.231 0.000 2.359 63 G HA2 0.119 4.080 3.960 0.002 0.000 0.314 63 G HA3 0.119 4.080 3.960 0.002 0.000 0.314 63 G C -1.753 173.252 174.900 0.174 0.000 1.364 63 G CA -0.680 44.483 45.100 0.105 0.000 0.978 63 G HN 0.946 nan 8.290 nan 0.000 0.615 64 H N -2.644 116.485 119.070 0.097 0.000 3.014 64 H HA 0.707 5.265 4.556 0.002 0.000 0.337 64 H C -1.620 173.698 175.328 -0.016 0.000 1.320 64 H CA -0.816 55.254 56.048 0.037 0.000 1.128 64 H CB 1.469 31.179 29.762 -0.087 0.000 1.862 64 H HN 0.824 nan 8.280 nan 0.000 0.536 65 V N 2.024 121.998 119.914 0.101 0.000 2.417 65 V HA 0.183 4.304 4.120 0.002 0.000 0.291 65 V C -0.357 175.708 176.094 -0.048 0.000 1.024 65 V CA -0.719 61.554 62.300 -0.045 0.000 0.861 65 V CB 1.377 33.160 31.823 -0.066 0.000 0.985 65 V HN 0.666 nan 8.190 nan 0.000 0.436 66 D N 3.003 123.329 120.400 -0.124 0.000 2.255 66 D HA 0.421 5.062 4.640 0.002 0.000 0.249 66 D C -0.848 175.249 176.300 -0.338 0.000 1.078 66 D CA 0.070 54.022 54.000 -0.081 0.000 0.896 66 D CB 1.538 42.316 40.800 -0.036 0.000 1.194 66 D HN 0.515 nan 8.370 nan 0.000 0.429 67 W N 1.320 122.703 121.300 0.137 0.000 2.781 67 W HA 0.334 4.995 4.660 0.001 0.000 0.333 67 W C -0.412 176.156 176.519 0.082 0.000 1.047 67 W CA -1.153 56.252 57.345 0.101 0.000 1.236 67 W CB 1.259 30.759 29.460 0.066 0.000 1.394 67 W HN 0.156 nan 8.180 nan 0.000 0.466 68 L N 4.264 125.654 121.223 0.279 0.000 2.367 68 L HA 0.248 4.590 4.340 0.002 0.000 0.275 68 L C 0.852 177.775 176.870 0.090 0.000 1.129 68 L CA 0.393 55.216 54.840 -0.028 0.000 0.839 68 L CB 0.836 42.854 42.059 -0.069 0.000 1.133 68 L HN 0.754 nan 8.230 nan 0.000 0.453 69 M N 3.442 123.074 119.600 0.054 0.000 2.562 69 M HA 0.118 4.599 4.480 0.002 0.000 0.257 69 M C -0.942 175.527 176.300 0.282 0.000 1.099 69 M CA 0.808 56.228 55.300 0.201 0.000 1.099 69 M CB 0.090 32.839 32.600 0.248 0.000 1.427 69 M HN 0.533 nan 8.290 nan 0.000 0.489 70 Y N -2.234 118.049 120.300 -0.028 0.000 2.536 70 Y HA 0.528 5.080 4.550 0.003 0.000 0.347 70 Y C 0.663 176.564 175.900 0.003 0.000 1.000 70 Y CA -1.254 56.835 58.100 -0.018 0.000 1.051 70 Y CB 1.276 39.715 38.460 -0.034 0.000 1.259 70 Y HN -0.127 nan 8.280 nan 0.000 0.468 71 A N 0.233 123.143 122.820 0.149 0.000 1.968 71 A HA -0.032 4.289 4.320 0.002 0.000 0.217 71 A C 0.410 178.061 177.584 0.111 0.000 1.169 71 A CA 1.228 53.329 52.037 0.107 0.000 0.638 71 A CB -0.160 18.879 19.000 0.064 0.000 0.812 71 A HN 0.641 nan 8.150 nan 0.000 0.446 72 D N -0.121 120.365 120.400 0.144 0.000 2.256 72 D HA 0.465 5.106 4.640 0.002 0.000 0.246 72 D C -0.150 176.202 176.300 0.087 0.000 1.042 72 D CA 0.079 54.142 54.000 0.105 0.000 0.841 72 D CB 1.844 42.700 40.800 0.094 0.000 1.223 72 D HN 0.299 nan 8.370 nan 0.000 0.470 73 S N 0.000 115.727 115.700 0.046 0.000 2.498 73 S HA 0.000 4.471 4.470 0.002 0.000 0.327 73 S CA 0.000 58.208 58.200 0.013 0.000 1.107 73 S CB 0.000 63.208 63.200 0.013 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517