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 3dvt_1_E DATA FIRST_RESID 4 DATA SEQUENCE RKAVIKNADM SEEMQQDAVD CATQALEKYN IEKDIAAYIK KEFDKKYNPT DATA SEQUENCE WHCIVGRNFG SYVTHETRHF IYFYLGQVAI LLFKSG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.325 176.300 0.042 0.000 0.893 4 R CA 0.000 56.120 56.100 0.033 0.000 0.921 4 R CB 0.000 30.321 30.300 0.035 0.000 0.687 5 K N 1.958 122.384 120.400 0.043 0.000 2.276 5 K HA 0.727 5.047 4.320 -0.000 0.000 0.285 5 K C 0.157 176.801 176.600 0.073 0.000 1.062 5 K CA 0.199 56.512 56.287 0.043 0.000 0.918 5 K CB 1.464 33.978 32.500 0.023 0.000 1.055 5 K HN 0.817 nan 8.250 nan 0.000 0.477 6 A N 3.941 126.805 122.820 0.074 0.000 2.362 6 A HA 0.406 4.726 4.320 -0.000 0.000 0.276 6 A C -0.785 176.851 177.584 0.088 0.000 1.153 6 A CA -0.556 51.547 52.037 0.110 0.000 0.813 6 A CB 0.710 19.749 19.000 0.066 0.000 1.081 6 A HN 0.488 nan 8.150 nan 0.000 0.507 7 V N 4.998 124.993 119.914 0.135 0.000 2.482 7 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 7 V C -0.357 175.804 176.094 0.111 0.000 1.026 7 V CA -0.150 62.201 62.300 0.085 0.000 0.856 7 V CB 1.351 33.199 31.823 0.042 0.000 1.001 7 V HN 0.782 nan 8.190 nan 0.000 0.424 8 I N 5.204 125.807 120.570 0.056 0.000 2.342 8 I HA 0.403 4.572 4.170 -0.000 0.000 0.291 8 I C 1.035 177.173 176.117 0.034 0.000 1.010 8 I CA -0.262 61.068 61.300 0.050 0.000 1.308 8 I CB 1.371 39.362 38.000 -0.015 0.000 1.400 8 I HN 0.526 nan 8.210 nan 0.000 0.488 9 K N 3.619 124.027 120.400 0.014 0.000 2.287 9 K HA 0.285 4.604 4.320 -0.000 0.000 0.199 9 K C -0.005 176.677 176.600 0.135 0.000 1.061 9 K CA 0.665 56.965 56.287 0.021 0.000 0.976 9 K CB 0.305 32.703 32.500 -0.169 0.000 0.898 9 K HN 0.553 nan 8.250 nan 0.000 0.492 10 N N -0.277 118.531 118.700 0.180 0.000 2.493 10 N HA 0.346 5.086 4.740 -0.000 0.000 0.279 10 N C -1.791 173.845 175.510 0.210 0.000 1.082 10 N CA -0.182 53.034 53.050 0.278 0.000 0.963 10 N CB 2.563 41.350 38.487 0.501 0.000 1.627 10 N HN -0.017 nan 8.380 nan 0.000 0.499 11 A N 0.714 123.652 122.820 0.198 0.000 2.486 11 A HA 0.475 4.795 4.320 -0.000 0.000 0.300 11 A C -0.481 177.220 177.584 0.194 0.000 1.048 11 A CA -0.388 51.731 52.037 0.137 0.000 0.696 11 A CB 1.750 20.767 19.000 0.030 0.000 1.278 11 A HN 0.540 nan 8.150 nan 0.000 0.405 12 D N 1.257 121.786 120.400 0.215 0.000 2.503 12 D HA 0.181 4.820 4.640 -0.000 0.000 0.218 12 D C 0.378 176.737 176.300 0.098 0.000 1.183 12 D CA 0.343 54.437 54.000 0.157 0.000 0.827 12 D CB 0.101 40.998 40.800 0.162 0.000 1.034 12 D HN 0.660 nan 8.370 nan 0.000 0.510 13 M N -0.394 119.242 119.600 0.059 0.000 2.654 13 M HA 0.526 5.006 4.480 -0.000 0.000 0.310 13 M C 0.477 176.765 176.300 -0.021 0.000 1.211 13 M CA -0.938 54.361 55.300 -0.001 0.000 0.947 13 M CB 1.453 34.051 32.600 -0.004 0.000 1.647 13 M HN -0.138 nan 8.290 nan 0.000 0.481 14 S N -0.355 115.317 115.700 -0.046 0.000 2.560 14 S HA -0.021 4.449 4.470 -0.000 0.000 0.276 14 S C 0.633 175.209 174.600 -0.039 0.000 1.350 14 S CA 0.242 58.420 58.200 -0.037 0.000 1.024 14 S CB 0.562 63.736 63.200 -0.043 0.000 0.864 14 S HN 0.961 nan 8.310 nan 0.000 0.536 15 E N 0.417 120.600 120.200 -0.029 0.000 2.274 15 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 15 E C 1.886 178.464 176.600 -0.037 0.000 0.996 15 E CA 0.893 57.272 56.400 -0.034 0.000 0.840 15 E CB -0.032 29.654 29.700 -0.024 0.000 0.772 15 E HN 0.890 nan 8.360 nan 0.000 0.491 16 E N 0.310 120.494 120.200 -0.027 0.000 2.028 16 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 16 E C 2.083 178.671 176.600 -0.021 0.000 0.984 16 E CA 0.941 57.331 56.400 -0.017 0.000 0.800 16 E CB -0.035 29.662 29.700 -0.004 0.000 0.758 16 E HN 0.232 nan 8.360 nan 0.000 0.448 17 M N 0.450 120.020 119.600 -0.051 0.000 2.229 17 M HA -0.193 4.287 4.480 -0.000 0.000 0.264 17 M C 2.106 178.393 176.300 -0.023 0.000 1.063 17 M CA 1.390 56.642 55.300 -0.080 0.000 1.114 17 M CB 0.124 32.598 32.600 -0.210 0.000 1.387 17 M HN 0.107 nan 8.290 nan 0.000 0.420 18 Q N -0.227 119.531 119.800 -0.071 0.000 2.061 18 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 18 Q C 2.087 177.985 176.000 -0.170 0.000 0.984 18 Q CA 2.097 57.812 55.803 -0.146 0.000 0.846 18 Q CB -0.291 28.362 28.738 -0.143 0.000 0.902 18 Q HN 0.527 nan 8.270 nan 0.000 0.421 19 Q N 0.969 120.712 119.800 -0.096 0.000 2.124 19 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 19 Q C 1.434 177.417 176.000 -0.029 0.000 0.977 19 Q CA 1.670 57.428 55.803 -0.076 0.000 0.850 19 Q CB -0.223 28.491 28.738 -0.040 0.000 0.901 19 Q HN 0.258 nan 8.270 nan 0.000 0.429 20 D N -0.750 119.670 120.400 0.032 0.000 2.178 20 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 20 D C 1.564 178.006 176.300 0.236 0.000 0.974 20 D CA 1.217 55.292 54.000 0.125 0.000 0.841 20 D CB -0.176 40.716 40.800 0.153 0.000 0.953 20 D HN 0.348 nan 8.370 nan 0.000 0.478 21 A N 0.129 123.052 122.820 0.171 0.000 1.858 21 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 21 A C 2.596 180.127 177.584 -0.088 0.000 1.190 21 A CA 1.818 53.834 52.037 -0.036 0.000 0.617 21 A CB -0.910 17.883 19.000 -0.345 0.000 0.827 21 A HN 0.175 nan 8.150 nan 0.000 0.443 22 V N 0.896 120.640 119.914 -0.284 0.000 2.255 22 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 22 V C 2.250 178.376 176.094 0.053 0.000 1.051 22 V CA 2.423 64.632 62.300 -0.152 0.000 1.018 22 V CB -1.068 30.631 31.823 -0.206 0.000 0.641 22 V HN 0.515 nan 8.190 nan 0.000 0.445 23 D N -0.557 119.872 120.400 0.047 0.000 2.116 23 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 23 D C 2.171 178.551 176.300 0.134 0.000 0.998 23 D CA 1.856 55.904 54.000 0.080 0.000 0.836 23 D CB -0.813 40.029 40.800 0.069 0.000 0.951 23 D HN 0.547 nan 8.370 nan 0.000 0.449 24 C N 0.933 120.350 119.300 0.194 0.000 2.429 24 C HA 0.056 4.515 4.460 -0.000 0.000 0.277 24 C C 2.847 178.004 174.990 0.278 0.000 1.262 24 C CA 1.283 60.474 59.018 0.288 0.000 1.733 24 C CB -1.112 26.855 27.740 0.378 0.000 2.010 24 C HN 0.324 nan 8.230 nan 0.000 0.483 25 A N -0.231 122.731 122.820 0.237 0.000 1.933 25 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 25 A C 2.294 179.952 177.584 0.124 0.000 1.175 25 A CA 2.499 54.660 52.037 0.207 0.000 0.628 25 A CB -1.222 17.970 19.000 0.320 0.000 0.814 25 A HN 0.633 nan 8.150 nan 0.000 0.444 26 T N -0.601 114.025 114.554 0.119 0.000 2.708 26 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 26 T C 2.107 176.812 174.700 0.008 0.000 1.037 26 T CA 1.772 63.911 62.100 0.065 0.000 1.146 26 T CB -0.244 68.664 68.868 0.067 0.000 0.865 26 T HN 0.549 nan 8.240 nan 0.000 0.435 27 Q N 0.987 120.795 119.800 0.014 0.000 2.061 27 Q HA -0.062 4.278 4.340 -0.000 0.000 0.204 27 Q C 2.385 178.187 176.000 -0.330 0.000 0.984 27 Q CA 1.848 57.602 55.803 -0.082 0.000 0.846 27 Q CB -0.653 28.123 28.738 0.063 0.000 0.902 27 Q HN 0.538 nan 8.270 nan 0.000 0.421 28 A N -0.045 122.575 122.820 -0.332 0.000 1.883 28 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 28 A C 2.065 179.592 177.584 -0.096 0.000 1.186 28 A CA 1.647 53.486 52.037 -0.331 0.000 0.624 28 A CB -0.882 18.118 19.000 -0.000 0.000 0.822 28 A HN 0.451 nan 8.150 nan 0.000 0.444 29 L N -0.905 120.293 121.223 -0.041 0.000 2.201 29 L HA -0.151 4.188 4.340 -0.000 0.000 0.212 29 L C 2.510 179.357 176.870 -0.038 0.000 1.105 29 L CA 1.193 56.028 54.840 -0.008 0.000 0.775 29 L CB -0.455 41.609 42.059 0.009 0.000 0.913 29 L HN 0.489 nan 8.230 nan 0.000 0.440 30 E N 0.061 120.214 120.200 -0.079 0.000 2.106 30 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 30 E C 2.021 178.531 176.600 -0.150 0.000 0.984 30 E CA 1.084 57.428 56.400 -0.094 0.000 0.806 30 E CB 0.112 29.757 29.700 -0.091 0.000 0.750 30 E HN 0.316 nan 8.360 nan 0.000 0.458 31 K N -0.571 119.680 120.400 -0.248 0.000 2.284 31 K HA 0.019 4.339 4.320 -0.000 0.000 0.198 31 K C -0.364 175.943 176.600 -0.488 0.000 1.048 31 K CA 0.484 56.512 56.287 -0.431 0.000 0.987 31 K CB 0.428 32.538 32.500 -0.650 0.000 0.800 31 K HN -0.066 nan 8.250 nan 0.000 0.486 32 Y N -0.410 119.827 120.300 -0.105 0.000 2.512 32 Y HA 0.335 4.885 4.550 -0.001 0.000 0.348 32 Y C 0.295 176.168 175.900 -0.045 0.000 0.990 32 Y CA -1.184 56.879 58.100 -0.063 0.000 1.033 32 Y CB 1.908 40.334 38.460 -0.057 0.000 1.259 32 Y HN -0.117 nan 8.280 nan 0.000 0.461 33 N N 0.958 119.752 118.700 0.157 0.000 2.348 33 N HA 0.207 4.947 4.740 -0.000 0.000 0.183 33 N C -0.286 175.260 175.510 0.060 0.000 1.094 33 N CA 0.498 53.595 53.050 0.079 0.000 0.885 33 N CB 1.009 39.526 38.487 0.051 0.000 1.065 33 N HN 0.503 nan 8.380 nan 0.000 0.472 34 I N 1.524 122.132 120.570 0.064 0.000 2.365 34 I HA 0.073 4.242 4.170 -0.000 0.000 0.291 34 I C 1.152 177.253 176.117 -0.026 0.000 1.004 34 I CA -0.352 60.957 61.300 0.014 0.000 1.311 34 I CB 1.627 39.633 38.000 0.009 0.000 1.401 34 I HN -0.175 nan 8.210 nan 0.000 0.491 35 E N 3.738 123.921 120.200 -0.028 0.000 2.070 35 E HA -0.260 4.089 4.350 -0.000 0.000 0.197 35 E C 1.850 178.402 176.600 -0.080 0.000 1.004 35 E CA 1.557 57.928 56.400 -0.048 0.000 0.805 35 E CB -0.044 29.628 29.700 -0.046 0.000 0.744 35 E HN 0.484 nan 8.360 nan 0.000 0.451 36 K N 0.397 120.748 120.400 -0.082 0.000 2.148 36 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 36 K C 1.181 177.696 176.600 -0.142 0.000 1.050 36 K CA 1.444 57.675 56.287 -0.093 0.000 0.942 36 K CB 0.144 32.601 32.500 -0.071 0.000 0.724 36 K HN 0.039 nan 8.250 nan 0.000 0.446 37 D N 0.825 121.098 120.400 -0.211 0.000 2.084 37 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 37 D C 1.954 177.955 176.300 -0.499 0.000 0.985 37 D CA 1.278 55.000 54.000 -0.463 0.000 0.826 37 D CB -0.203 40.221 40.800 -0.627 0.000 0.978 37 D HN 0.241 nan 8.370 nan 0.000 0.456 38 I N 1.597 122.001 120.570 -0.278 0.000 2.145 38 I HA -0.326 3.843 4.170 -0.000 0.000 0.244 38 I C 2.549 178.652 176.117 -0.023 0.000 1.075 38 I CA 1.439 62.691 61.300 -0.079 0.000 1.332 38 I CB -0.339 37.653 38.000 -0.013 0.000 1.033 38 I HN -0.068 nan 8.210 nan 0.000 0.410 39 A N 0.607 123.391 122.820 -0.059 0.000 1.902 39 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 39 A C 2.555 180.129 177.584 -0.016 0.000 1.181 39 A CA 1.885 53.900 52.037 -0.037 0.000 0.623 39 A CB -0.853 18.109 19.000 -0.062 0.000 0.818 39 A HN 0.459 nan 8.150 nan 0.000 0.443 40 A N -1.427 121.363 122.820 -0.049 0.000 1.877 40 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 40 A C 2.148 179.744 177.584 0.019 0.000 1.186 40 A CA 1.670 53.686 52.037 -0.035 0.000 0.620 40 A CB -0.904 18.045 19.000 -0.084 0.000 0.822 40 A HN 0.742 nan 8.150 nan 0.000 0.443 41 Y N 0.559 120.812 120.300 -0.078 0.000 2.128 41 Y HA -0.242 4.308 4.550 -0.001 0.000 0.284 41 Y C 2.027 177.957 175.900 0.049 0.000 1.154 41 Y CA 2.098 60.217 58.100 0.031 0.000 1.149 41 Y CB -0.226 38.320 38.460 0.143 0.000 0.976 41 Y HN 0.295 nan 8.280 nan 0.000 0.505 42 I N 0.324 121.030 120.570 0.227 0.000 2.163 42 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 42 I C 2.620 178.747 176.117 0.018 0.000 1.081 42 I CA 1.616 62.995 61.300 0.130 0.000 1.353 42 I CB -0.617 37.424 38.000 0.068 0.000 1.054 42 I HN 0.125 nan 8.210 nan 0.000 0.407 43 K N 2.030 122.432 120.400 0.003 0.000 2.044 43 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 43 K C 2.024 178.645 176.600 0.035 0.000 1.049 43 K CA 1.910 58.211 56.287 0.023 0.000 0.927 43 K CB -0.122 32.395 32.500 0.028 0.000 0.713 43 K HN 0.277 nan 8.250 nan 0.000 0.443 44 K N 0.521 120.913 120.400 -0.013 0.000 2.097 44 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 44 K C 2.167 178.718 176.600 -0.082 0.000 1.050 44 K CA 1.524 57.787 56.287 -0.039 0.000 0.938 44 K CB -0.081 32.377 32.500 -0.069 0.000 0.718 44 K HN 0.331 nan 8.250 nan 0.000 0.442 45 E N 0.238 120.353 120.200 -0.143 0.000 2.110 45 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 45 E C 1.445 177.967 176.600 -0.130 0.000 0.988 45 E CA 1.145 57.442 56.400 -0.172 0.000 0.804 45 E CB -0.043 29.540 29.700 -0.196 0.000 0.745 45 E HN 0.195 nan 8.360 nan 0.000 0.458 46 F N 1.010 120.787 119.950 -0.288 0.000 2.367 46 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 46 F C 1.831 177.495 175.800 -0.226 0.000 1.094 46 F CA 0.992 58.716 58.000 -0.461 0.000 1.409 46 F CB -0.016 38.325 39.000 -1.100 0.000 1.064 46 F HN 0.054 nan 8.300 nan 0.000 0.528 47 D N -0.094 120.381 120.400 0.126 0.000 2.117 47 D HA -0.153 4.486 4.640 -0.000 0.000 0.198 47 D C 2.221 178.582 176.300 0.101 0.000 0.982 47 D CA 1.105 55.266 54.000 0.268 0.000 0.828 47 D CB -0.166 40.733 40.800 0.165 0.000 0.967 47 D HN 0.147 nan 8.370 nan 0.000 0.464 48 K N 0.349 120.733 120.400 -0.025 0.000 2.062 48 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 48 K C 1.970 178.467 176.600 -0.172 0.000 1.051 48 K CA 0.933 57.166 56.287 -0.089 0.000 0.941 48 K CB 0.172 32.601 32.500 -0.119 0.000 0.719 48 K HN -0.096 nan 8.250 nan 0.000 0.440 49 K N -0.974 119.229 120.400 -0.328 0.000 2.137 49 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 49 K C 0.656 176.856 176.600 -0.666 0.000 1.052 49 K CA 1.003 56.916 56.287 -0.624 0.000 0.961 49 K CB 0.273 32.148 32.500 -1.042 0.000 0.741 49 K HN 0.145 nan 8.250 nan 0.000 0.452 50 Y N 0.287 120.547 120.300 -0.066 0.000 2.641 50 Y HA 0.312 4.860 4.550 -0.002 0.000 0.248 50 Y C -0.815 175.250 175.900 0.276 0.000 1.170 50 Y CA -0.868 57.305 58.100 0.122 0.000 1.201 50 Y CB 0.274 38.862 38.460 0.212 0.000 1.232 50 Y HN 0.051 nan 8.280 nan 0.000 0.537 51 N N -0.319 118.547 118.700 0.277 0.000 4.753 51 N HA -0.144 4.595 4.740 -0.000 0.000 0.349 51 N C -3.094 172.577 175.510 0.268 0.000 1.769 51 N CA -0.458 52.717 53.050 0.207 0.000 2.863 51 N CB -0.315 38.251 38.487 0.133 0.000 0.423 51 N HN -0.048 nan 8.380 nan 0.000 0.781 52 P HA 0.129 nan 4.420 nan 0.000 0.272 52 P C -0.703 176.529 177.300 -0.114 0.000 1.240 52 P CA 0.064 63.196 63.100 0.053 0.000 0.791 52 P CB 0.593 32.302 31.700 0.016 0.000 0.978 53 T N 1.189 115.599 114.554 -0.240 0.000 2.771 53 T HA 0.371 4.721 4.350 -0.000 0.000 0.281 53 T C -0.836 173.545 174.700 -0.531 0.000 0.982 53 T CA -0.120 61.819 62.100 -0.268 0.000 0.978 53 T CB 0.186 68.920 68.868 -0.223 0.000 0.930 53 T HN 0.267 nan 8.240 nan 0.000 0.447 54 W N 2.094 123.157 121.300 -0.395 0.000 2.578 54 W HA 0.534 5.194 4.660 0.001 0.000 0.353 54 W C 0.437 176.487 176.519 -0.783 0.000 1.088 54 W CA -0.661 56.430 57.345 -0.423 0.000 1.235 54 W CB 0.965 30.377 29.460 -0.081 0.000 1.362 54 W HN 0.566 nan 8.180 nan 0.000 0.592 55 H N 0.995 120.014 119.070 -0.086 0.000 2.806 55 H HA 0.485 5.041 4.556 -0.000 0.000 0.367 55 H C -1.155 174.119 175.328 -0.090 0.000 1.136 55 H CA -0.896 55.024 56.048 -0.213 0.000 1.178 55 H CB 1.896 31.337 29.762 -0.534 0.000 1.718 55 H HN 0.398 nan 8.280 nan 0.000 0.540 56 C N 4.734 124.087 119.300 0.089 0.000 2.482 56 C HA 0.556 5.015 4.460 -0.000 0.000 0.317 56 C C -1.052 173.948 174.990 0.017 0.000 1.197 56 C CA -0.484 58.575 59.018 0.069 0.000 1.432 56 C CB -0.030 27.717 27.740 0.012 0.000 2.062 56 C HN 0.623 nan 8.230 nan 0.000 0.471 57 I N 6.216 126.774 120.570 -0.020 0.000 2.433 57 I HA 0.591 4.761 4.170 -0.000 0.000 0.292 57 I C -0.279 175.681 176.117 -0.263 0.000 1.001 57 I CA -0.611 60.558 61.300 -0.219 0.000 1.119 57 I CB 1.443 39.181 38.000 -0.437 0.000 1.289 57 I HN 0.349 nan 8.210 nan 0.000 0.438 58 V N 4.500 124.251 119.914 -0.272 0.000 2.577 58 V HA 0.971 5.090 4.120 -0.000 0.000 0.303 58 V C 0.222 176.248 176.094 -0.113 0.000 1.042 58 V CA -0.315 61.895 62.300 -0.150 0.000 0.872 58 V CB 1.800 33.566 31.823 -0.095 0.000 0.998 58 V HN 1.057 nan 8.190 nan 0.000 0.423 59 G N 2.782 111.634 108.800 0.087 0.000 2.451 59 G HA2 0.545 4.505 3.960 -0.000 0.000 0.292 59 G HA3 0.545 4.505 3.960 -0.000 0.000 0.292 59 G C -0.082 174.958 174.900 0.235 0.000 1.427 59 G CA 0.153 45.350 45.100 0.162 0.000 0.792 59 G HN 0.787 nan 8.290 nan 0.000 0.498 60 R N -0.741 119.865 120.500 0.176 0.000 2.210 60 R HA 0.364 4.703 4.340 -0.000 0.000 0.203 60 R C 0.603 177.007 176.300 0.172 0.000 1.010 60 R CA 1.390 57.583 56.100 0.156 0.000 1.008 60 R CB -0.364 30.003 30.300 0.112 0.000 0.923 60 R HN 0.598 nan 8.270 nan 0.000 0.469 61 N N -0.107 118.715 118.700 0.203 0.000 2.549 61 N HA 0.475 5.215 4.740 -0.000 0.000 0.290 61 N C -1.535 174.145 175.510 0.284 0.000 1.122 61 N CA -0.336 52.816 53.050 0.170 0.000 0.885 61 N CB 1.640 40.200 38.487 0.122 0.000 1.455 61 N HN 0.417 nan 8.380 nan 0.000 0.521 62 F N -1.221 118.766 119.950 0.061 0.000 2.769 62 F HA 0.756 5.283 4.527 -0.001 0.000 0.313 62 F C -0.755 175.061 175.800 0.028 0.000 1.146 62 F CA -1.015 57.002 58.000 0.030 0.000 0.934 62 F CB 0.899 39.901 39.000 0.003 0.000 1.283 62 F HN 0.304 nan 8.300 nan 0.000 0.443 63 G N 0.192 109.064 108.800 0.121 0.000 2.630 63 G HA2 0.739 4.699 3.960 -0.000 0.000 0.296 63 G HA3 0.739 4.699 3.960 -0.000 0.000 0.296 63 G C -1.700 173.282 174.900 0.136 0.000 1.285 63 G CA -0.632 44.463 45.100 -0.008 0.000 0.958 63 G HN 1.408 nan 8.290 nan 0.000 0.479 64 S N -1.370 114.347 115.700 0.029 0.000 2.588 64 S HA 0.702 5.172 4.470 -0.000 0.000 0.275 64 S C -1.839 172.814 174.600 0.087 0.000 1.130 64 S CA -0.822 57.420 58.200 0.070 0.000 0.855 64 S CB 2.152 65.383 63.200 0.051 0.000 1.116 64 S HN 0.955 nan 8.310 nan 0.000 0.472 65 Y N 1.449 121.710 120.300 -0.065 0.000 2.344 65 Y HA 0.536 5.085 4.550 -0.000 0.000 0.328 65 Y C -0.793 175.038 175.900 -0.116 0.000 1.067 65 Y CA -0.604 57.443 58.100 -0.089 0.000 1.247 65 Y CB 1.257 39.680 38.460 -0.062 0.000 1.113 65 Y HN 0.972 nan 8.280 nan 0.000 0.465 66 V N 1.120 120.775 119.914 -0.432 0.000 2.960 66 V HA 0.736 4.856 4.120 -0.000 0.000 0.315 66 V C -0.501 175.311 176.094 -0.469 0.000 1.087 66 V CA -0.772 61.279 62.300 -0.416 0.000 0.982 66 V CB 1.976 33.349 31.823 -0.750 0.000 1.039 66 V HN 0.568 nan 8.190 nan 0.000 0.437 67 T N 3.342 117.739 114.554 -0.262 0.000 2.762 67 T HA 0.552 4.902 4.350 -0.000 0.000 0.303 67 T C -0.437 174.216 174.700 -0.079 0.000 0.977 67 T CA 0.054 62.012 62.100 -0.236 0.000 0.961 67 T CB -0.459 68.326 68.868 -0.139 0.000 0.944 67 T HN 1.152 nan 8.240 nan 0.000 0.481 68 H N 0.247 119.241 119.070 -0.127 0.000 2.567 68 H HA 0.638 5.194 4.556 0.000 0.000 0.345 68 H C -0.100 175.260 175.328 0.053 0.000 1.169 68 H CA -1.163 54.937 56.048 0.087 0.000 1.227 68 H CB 0.878 30.692 29.762 0.086 0.000 1.607 68 H HN 0.426 nan 8.280 nan 0.000 0.534 69 E N 0.955 121.303 120.200 0.247 0.000 2.360 69 E HA 0.025 4.375 4.350 -0.000 0.000 0.269 69 E C -0.283 176.529 176.600 0.352 0.000 1.022 69 E CA -0.347 56.145 56.400 0.154 0.000 0.887 69 E CB 0.661 30.360 29.700 -0.003 0.000 0.990 69 E HN 0.690 nan 8.360 nan 0.000 0.426 70 T N 4.134 118.824 114.554 0.226 0.000 2.902 70 T HA -0.026 4.324 4.350 -0.000 0.000 0.301 70 T C 0.450 175.346 174.700 0.326 0.000 1.012 70 T CA 0.268 62.524 62.100 0.260 0.000 1.151 70 T CB 0.080 69.028 68.868 0.133 0.000 0.946 70 T HN 0.643 nan 8.240 nan 0.000 0.542 71 R N 2.399 123.048 120.500 0.249 0.000 3.840 71 R HA -0.138 4.202 4.340 -0.000 0.000 0.464 71 R C -0.626 175.623 176.300 -0.085 0.000 0.986 71 R CA 1.254 57.396 56.100 0.070 0.000 1.305 71 R CB -2.435 27.857 30.300 -0.013 0.000 1.950 71 R HN 0.879 nan 8.270 nan 0.000 0.526 72 H N -1.230 117.975 119.070 0.224 0.000 2.471 72 H HA 0.484 5.040 4.556 0.001 0.000 0.234 72 H C -1.059 174.500 175.328 0.386 0.000 1.388 72 H CA -0.166 56.042 56.048 0.267 0.000 1.198 72 H CB 0.247 29.980 29.762 -0.049 0.000 1.714 72 H HN 0.148 nan 8.280 nan 0.000 0.536 73 F N 1.332 121.385 119.950 0.172 0.000 2.605 73 F HA 0.528 5.055 4.527 0.000 0.000 0.320 73 F C -2.127 173.699 175.800 0.043 0.000 1.159 73 F CA -0.951 57.074 58.000 0.041 0.000 0.999 73 F CB 1.222 39.860 39.000 -0.603 0.000 1.258 73 F HN 0.139 nan 8.300 nan 0.000 0.464 74 I N 6.200 126.393 120.570 -0.628 0.000 2.802 74 I HA 0.460 4.629 4.170 -0.000 0.000 0.298 74 I C -2.275 173.542 176.117 -0.500 0.000 1.176 74 I CA -0.905 60.088 61.300 -0.511 0.000 1.025 74 I CB 2.181 40.101 38.000 -0.133 0.000 1.243 74 I HN 0.690 nan 8.210 nan 0.000 0.424 75 Y N 8.561 128.623 120.300 -0.396 0.000 2.329 75 Y HA 0.643 5.193 4.550 0.001 0.000 0.328 75 Y C -1.723 174.228 175.900 0.084 0.000 0.992 75 Y CA -1.548 56.456 58.100 -0.161 0.000 1.151 75 Y CB 1.152 39.539 38.460 -0.122 0.000 1.150 75 Y HN 0.420 nan 8.280 nan 0.000 0.450 76 F N 3.688 123.403 119.950 -0.392 0.000 2.654 76 F HA 0.665 5.193 4.527 0.002 0.000 0.308 76 F C -2.430 173.150 175.800 -0.366 0.000 1.108 76 F CA -1.894 55.894 58.000 -0.353 0.000 0.957 76 F CB 0.974 39.876 39.000 -0.162 0.000 1.309 76 F HN 0.253 nan 8.300 nan 0.000 0.446 77 Y N 1.840 122.027 120.300 -0.189 0.000 2.361 77 Y HA 0.691 5.240 4.550 -0.001 0.000 0.332 77 Y C -0.771 175.124 175.900 -0.009 0.000 1.101 77 Y CA -0.761 57.229 58.100 -0.183 0.000 1.137 77 Y CB 1.914 40.283 38.460 -0.152 0.000 1.207 77 Y HN 0.678 nan 8.280 nan 0.000 0.463 78 L N 3.417 124.699 121.223 0.099 0.000 2.427 78 L HA 0.589 4.929 4.340 -0.000 0.000 0.264 78 L C 0.294 177.224 176.870 0.101 0.000 0.989 78 L CA 0.401 55.321 54.840 0.132 0.000 0.865 78 L CB 0.511 42.643 42.059 0.123 0.000 1.209 78 L HN 0.872 nan 8.230 nan 0.000 0.430 79 G N 3.444 112.303 108.800 0.098 0.000 2.565 79 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.295 79 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.295 79 G C 0.548 175.506 174.900 0.096 0.000 1.165 79 G CA 0.587 45.729 45.100 0.070 0.000 0.977 79 G HN 0.534 nan 8.290 nan 0.000 0.546 80 Q N -0.395 119.461 119.800 0.094 0.000 2.319 80 Q HA 0.401 4.741 4.340 -0.000 0.000 0.209 80 Q C 0.785 176.909 176.000 0.206 0.000 0.884 80 Q CA 0.092 55.974 55.803 0.131 0.000 0.938 80 Q CB 1.158 29.939 28.738 0.073 0.000 1.098 80 Q HN 0.374 nan 8.270 nan 0.000 0.517 81 V N 1.568 121.555 119.914 0.121 0.000 2.583 81 V HA 0.315 4.435 4.120 -0.000 0.000 0.287 81 V C 0.119 176.122 176.094 -0.153 0.000 1.051 81 V CA -0.391 61.928 62.300 0.030 0.000 1.010 81 V CB 1.168 32.983 31.823 -0.015 0.000 0.988 81 V HN 0.179 nan 8.190 nan 0.000 0.478 82 A N 6.367 128.972 122.820 -0.359 0.000 2.306 82 A HA 0.855 5.175 4.320 -0.000 0.000 0.314 82 A C -0.602 176.798 177.584 -0.306 0.000 1.164 82 A CA -0.521 51.032 52.037 -0.807 0.000 0.822 82 A CB 0.505 18.824 19.000 -1.134 0.000 1.130 82 A HN 0.751 nan 8.150 nan 0.000 0.496 83 I N 2.335 122.591 120.570 -0.523 0.000 2.478 83 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 83 I C -1.136 174.910 176.117 -0.119 0.000 1.042 83 I CA -0.652 60.397 61.300 -0.417 0.000 1.067 83 I CB 1.845 39.309 38.000 -0.893 0.000 1.233 83 I HN 0.523 nan 8.210 nan 0.000 0.431 84 L N 7.921 129.238 121.223 0.156 0.000 2.282 84 L HA 0.665 5.005 4.340 -0.000 0.000 0.288 84 L C -1.343 175.637 176.870 0.183 0.000 1.033 84 L CA -0.430 54.533 54.840 0.205 0.000 0.807 84 L CB 1.431 43.649 42.059 0.265 0.000 1.209 84 L HN 0.550 nan 8.230 nan 0.000 0.423 85 L N 7.163 128.502 121.223 0.193 0.000 2.441 85 L HA 0.778 5.118 4.340 -0.000 0.000 0.270 85 L C -1.464 175.699 176.870 0.489 0.000 0.973 85 L CA -0.267 54.716 54.840 0.239 0.000 0.842 85 L CB 1.420 43.458 42.059 -0.035 0.000 1.239 85 L HN 0.593 nan 8.230 nan 0.000 0.406 86 F N 1.922 122.127 119.950 0.425 0.000 2.686 86 F HA 0.721 5.247 4.527 -0.001 0.000 0.311 86 F C -1.511 174.469 175.800 0.300 0.000 1.128 86 F CA -1.168 57.107 58.000 0.459 0.000 0.946 86 F CB 1.292 40.574 39.000 0.470 0.000 1.336 86 F HN 0.292 nan 8.300 nan 0.000 0.457 87 K N 1.262 121.638 120.400 -0.039 0.000 2.138 87 K HA 0.546 4.866 4.320 -0.000 0.000 0.263 87 K C -0.385 176.305 176.600 0.149 0.000 0.965 87 K CA -1.054 55.062 56.287 -0.285 0.000 0.868 87 K CB 1.924 33.992 32.500 -0.720 0.000 1.083 87 K HN 0.741 nan 8.250 nan 0.000 0.443 88 S N 0.915 116.692 115.700 0.129 0.000 2.579 88 S HA 0.256 4.726 4.470 -0.000 0.000 0.275 88 S C 0.400 175.050 174.600 0.084 0.000 1.345 88 S CA -0.480 57.845 58.200 0.208 0.000 1.031 88 S CB 0.438 63.715 63.200 0.129 0.000 0.892 88 S HN 0.676 nan 8.310 nan 0.000 0.529 89 G N 0.000 108.835 108.800 0.059 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925