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 1lfd_1_C DATA FIRST_RESID 14 DATA SEQUENCE GDCCIIRVSL DVDNGNMYKS ILVTSQDKAP TVIRKAMDKH NLDEDEPEDY DATA SEQUENCE ELLQIISEDH KLKIPENANV FYAMNSAANY DFILKKR 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G C 0.000 174.886 174.900 -0.023 0.000 0.946 14 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 15 D N 0.915 121.298 120.400 -0.029 0.000 2.389 15 D HA 0.512 5.152 4.640 0.000 0.000 0.247 15 D C -0.251 176.048 176.300 -0.001 0.000 1.128 15 D CA 0.753 54.770 54.000 0.028 0.000 0.884 15 D CB 1.389 42.245 40.800 0.095 0.000 1.194 15 D HN 0.337 nan 8.370 nan 0.000 0.441 16 C N 1.429 120.822 119.300 0.155 0.000 3.288 16 C HA 0.642 5.102 4.460 0.000 0.000 0.318 16 C C -0.398 174.768 174.990 0.293 0.000 1.356 16 C CA -1.048 58.088 59.018 0.197 0.000 1.359 16 C CB 1.116 28.899 27.740 0.071 0.000 1.688 16 C HN 0.870 nan 8.230 nan 0.000 0.467 17 C N 0.222 119.674 119.300 0.253 0.000 2.985 17 C HA 0.759 5.219 4.460 0.000 0.000 0.332 17 C C -1.032 174.021 174.990 0.105 0.000 1.164 17 C CA -0.700 58.413 59.018 0.157 0.000 1.347 17 C CB -0.546 27.219 27.740 0.042 0.000 1.764 17 C HN 0.867 nan 8.230 nan 0.000 0.489 18 I N 3.865 124.511 120.570 0.127 0.000 2.416 18 I HA 0.454 4.624 4.170 0.000 0.000 0.288 18 I C 0.403 176.601 176.117 0.135 0.000 1.051 18 I CA 0.010 61.369 61.300 0.098 0.000 1.375 18 I CB 0.765 38.818 38.000 0.087 0.000 1.407 18 I HN 0.784 nan 8.210 nan 0.000 0.516 19 I N 3.292 123.895 120.570 0.056 0.000 2.846 19 I HA 0.687 4.857 4.170 0.000 0.000 0.307 19 I C -0.666 175.485 176.117 0.057 0.000 1.053 19 I CA -1.151 60.197 61.300 0.081 0.000 1.050 19 I CB 1.849 39.783 38.000 -0.110 0.000 1.239 19 I HN 0.352 nan 8.210 nan 0.000 0.439 20 R N 3.216 123.767 120.500 0.086 0.000 2.255 20 R HA 0.645 4.985 4.340 0.000 0.000 0.326 20 R C -1.065 175.328 176.300 0.155 0.000 0.986 20 R CA -0.686 55.412 56.100 -0.003 0.000 0.847 20 R CB 1.620 31.697 30.300 -0.372 0.000 1.111 20 R HN 0.579 nan 8.270 nan 0.000 0.452 21 V N 2.333 122.376 119.914 0.215 0.000 2.459 21 V HA 0.700 4.820 4.120 0.000 0.000 0.295 21 V C -0.822 175.485 176.094 0.355 0.000 1.029 21 V CA -0.227 62.230 62.300 0.262 0.000 0.874 21 V CB 1.871 33.819 31.823 0.208 0.000 0.985 21 V HN 0.763 nan 8.190 nan 0.000 0.438 22 S N 6.020 121.839 115.700 0.199 0.000 2.566 22 S HA 0.740 5.210 4.470 0.000 0.000 0.298 22 S C -0.836 173.712 174.600 -0.088 0.000 1.083 22 S CA -0.737 57.527 58.200 0.107 0.000 0.978 22 S CB 1.491 64.782 63.200 0.152 0.000 1.073 22 S HN 0.746 nan 8.310 nan 0.000 0.491 23 L N 2.460 123.565 121.223 -0.197 0.000 2.399 23 L HA 0.421 4.761 4.340 0.000 0.000 0.265 23 L C 0.680 177.526 176.870 -0.040 0.000 1.089 23 L CA -0.429 54.307 54.840 -0.172 0.000 0.802 23 L CB 0.817 42.746 42.059 -0.217 0.000 1.180 23 L HN 0.768 nan 8.230 nan 0.000 0.454 24 D N 0.021 120.417 120.400 -0.006 0.000 2.363 24 D HA 0.030 4.670 4.640 0.000 0.000 0.226 24 D C 0.067 176.374 176.300 0.012 0.000 1.020 24 D CA 0.191 54.198 54.000 0.012 0.000 0.892 24 D CB 0.363 41.175 40.800 0.021 0.000 0.900 24 D HN 0.103 nan 8.370 nan 0.000 0.531 25 V N 0.543 120.461 119.914 0.007 0.000 2.743 25 V HA 0.133 4.253 4.120 0.000 0.000 0.301 25 V C 0.314 176.417 176.094 0.015 0.000 1.057 25 V CA -0.777 61.531 62.300 0.013 0.000 1.006 25 V CB 1.752 33.585 31.823 0.016 0.000 1.024 25 V HN 0.046 nan 8.190 nan 0.000 0.473 26 D N 3.293 123.703 120.400 0.017 0.000 2.467 26 D HA 0.182 4.822 4.640 0.000 0.000 0.220 26 D C -0.152 176.159 176.300 0.018 0.000 1.103 26 D CA -0.258 53.753 54.000 0.018 0.000 0.886 26 D CB 0.579 41.388 40.800 0.015 0.000 1.025 26 D HN 0.748 nan 8.370 nan 0.000 0.514 27 N N 2.490 121.203 118.700 0.022 0.000 2.240 27 N HA 0.151 4.891 4.740 0.000 0.000 0.240 27 N C 1.136 176.657 175.510 0.018 0.000 1.277 27 N CA 0.084 53.147 53.050 0.022 0.000 0.873 27 N CB 0.682 39.187 38.487 0.031 0.000 1.222 27 N HN 0.497 nan 8.380 nan 0.000 0.507 28 G N 0.519 109.327 108.800 0.014 0.000 2.241 28 G HA2 -0.326 3.634 3.960 0.000 0.000 0.244 28 G HA3 -0.326 3.634 3.960 0.000 0.000 0.244 28 G C -0.151 174.747 174.900 -0.003 0.000 0.998 28 G CA 0.155 45.257 45.100 0.004 0.000 0.621 28 G HN 0.699 nan 8.290 nan 0.000 0.519 29 N N 0.539 119.246 118.700 0.012 0.000 2.434 29 N HA 0.594 5.334 4.740 0.000 0.000 0.272 29 N C 1.678 177.197 175.510 0.015 0.000 1.040 29 N CA -0.530 52.522 53.050 0.005 0.000 0.956 29 N CB 0.391 38.911 38.487 0.056 0.000 1.108 29 N HN -0.006 nan 8.380 nan 0.000 0.481 30 M N 2.018 121.590 119.600 -0.047 0.000 2.216 30 M HA 0.078 4.558 4.480 0.000 0.000 0.264 30 M C -0.310 176.079 176.300 0.149 0.000 1.080 30 M CA 1.264 56.570 55.300 0.010 0.000 1.153 30 M CB -1.005 31.558 32.600 -0.061 0.000 1.356 30 M HN 0.709 nan 8.290 nan 0.000 0.432 31 Y N -2.734 117.625 120.300 0.099 0.000 2.814 31 Y HA 0.637 5.187 4.550 0.000 0.000 0.348 31 Y C -1.499 174.461 175.900 0.100 0.000 1.245 31 Y CA -2.124 56.058 58.100 0.137 0.000 1.086 31 Y CB 0.672 39.199 38.460 0.112 0.000 1.373 31 Y HN -0.111 nan 8.280 nan 0.000 0.451 32 K N 1.298 121.938 120.400 0.400 0.000 2.535 32 K HA 0.595 4.915 4.320 0.000 0.000 0.250 32 K C -1.420 175.304 176.600 0.207 0.000 0.948 32 K CA -0.912 55.467 56.287 0.154 0.000 0.796 32 K CB 2.505 34.867 32.500 -0.230 0.000 1.216 32 K HN 0.731 nan 8.250 nan 0.000 0.432 33 S N 3.035 118.848 115.700 0.188 0.000 2.565 33 S HA 0.505 4.975 4.470 0.000 0.000 0.274 33 S C 0.135 174.758 174.600 0.038 0.000 1.309 33 S CA -0.689 57.580 58.200 0.115 0.000 1.043 33 S CB 0.260 63.532 63.200 0.120 0.000 0.939 33 S HN 0.536 nan 8.310 nan 0.000 0.504 34 I N -0.356 120.223 120.570 0.016 0.000 3.145 34 I HA 0.725 4.895 4.170 0.000 0.000 0.313 34 I C -1.534 174.574 176.117 -0.016 0.000 1.122 34 I CA -1.392 59.899 61.300 -0.015 0.000 0.987 34 I CB 1.492 39.468 38.000 -0.040 0.000 1.236 34 I HN 0.391 nan 8.210 nan 0.000 0.453 35 L N 3.423 124.634 121.223 -0.021 0.000 2.296 35 L HA 0.638 4.978 4.340 0.000 0.000 0.286 35 L C -0.885 175.969 176.870 -0.026 0.000 1.023 35 L CA -0.406 54.429 54.840 -0.008 0.000 0.812 35 L CB 1.620 43.678 42.059 -0.002 0.000 1.223 35 L HN 0.495 nan 8.230 nan 0.000 0.421 36 V N 3.838 123.752 119.914 0.000 0.000 2.417 36 V HA 0.534 4.654 4.120 0.000 0.000 0.291 36 V C 0.376 176.494 176.094 0.039 0.000 1.024 36 V CA -0.419 61.884 62.300 0.004 0.000 0.861 36 V CB 1.726 33.557 31.823 0.014 0.000 0.985 36 V HN 0.906 nan 8.190 nan 0.000 0.436 37 T N 0.931 115.401 114.554 -0.140 0.000 2.881 37 T HA 0.242 4.592 4.350 0.000 0.000 0.278 37 T C 1.443 175.634 174.700 -0.848 0.000 0.982 37 T CA 0.143 62.043 62.100 -0.334 0.000 0.989 37 T CB 1.470 70.192 68.868 -0.244 0.000 1.058 37 T HN 0.749 nan 8.240 nan 0.000 0.529 38 S N 0.384 115.405 115.700 -1.132 0.000 2.419 38 S HA -0.164 4.306 4.470 0.000 0.000 0.233 38 S C 1.662 175.814 174.600 -0.746 0.000 1.016 38 S CA 0.771 58.117 58.200 -1.423 0.000 0.974 38 S CB -0.690 62.044 63.200 -0.776 0.000 0.786 38 S HN 0.794 nan 8.310 nan 0.000 0.492 39 Q N 0.885 120.399 119.800 -0.477 0.000 2.403 39 Q HA 0.174 4.514 4.340 0.000 0.000 0.203 39 Q C -0.675 175.170 176.000 -0.258 0.000 0.932 39 Q CA -0.065 55.549 55.803 -0.315 0.000 0.945 39 Q CB 0.052 28.662 28.738 -0.212 0.000 1.045 39 Q HN 0.520 nan 8.270 nan 0.000 0.511 40 D N 1.916 122.149 120.400 -0.278 0.000 2.390 40 D HA 0.118 4.758 4.640 0.000 0.000 0.249 40 D C -0.182 176.032 176.300 -0.142 0.000 1.144 40 D CA 0.514 54.405 54.000 -0.181 0.000 0.880 40 D CB 0.845 41.552 40.800 -0.156 0.000 1.182 40 D HN -0.066 nan 8.370 nan 0.000 0.451 41 K N 0.854 121.193 120.400 -0.101 0.000 2.139 41 K HA 0.544 4.864 4.320 0.000 0.000 0.243 41 K C 0.955 177.527 176.600 -0.047 0.000 0.983 41 K CA -0.882 55.366 56.287 -0.066 0.000 0.890 41 K CB 1.609 34.079 32.500 -0.051 0.000 1.090 41 K HN 0.287 nan 8.250 nan 0.000 0.445 42 A N 2.781 125.588 122.820 -0.022 0.000 1.884 42 A HA -0.151 4.169 4.320 0.000 0.000 0.219 42 A C -0.579 176.996 177.584 -0.015 0.000 1.197 42 A CA 1.759 53.789 52.037 -0.011 0.000 0.637 42 A CB -1.571 17.440 19.000 0.018 0.000 0.827 42 A HN 0.654 nan 8.150 nan 0.000 0.450 43 P HA -0.113 nan 4.420 nan 0.000 0.221 43 P C 1.168 178.455 177.300 -0.022 0.000 1.145 43 P CA 1.754 64.851 63.100 -0.004 0.000 0.795 43 P CB -0.340 31.360 31.700 0.001 0.000 0.775 44 T N -0.285 114.246 114.554 -0.038 0.000 2.851 44 T HA -0.015 4.335 4.350 0.000 0.000 0.262 44 T C 1.996 176.658 174.700 -0.062 0.000 1.043 44 T CA 0.860 62.930 62.100 -0.050 0.000 1.140 44 T CB -0.751 68.079 68.868 -0.063 0.000 0.872 44 T HN -0.098 nan 8.240 nan 0.000 0.446 45 V N 1.542 121.411 119.914 -0.074 0.000 2.515 45 V HA -0.068 4.052 4.120 0.000 0.000 0.250 45 V C 2.349 178.390 176.094 -0.087 0.000 1.058 45 V CA 1.189 63.429 62.300 -0.099 0.000 1.064 45 V CB -0.632 31.105 31.823 -0.143 0.000 0.675 45 V HN 0.471 nan 8.190 nan 0.000 0.461 46 I N -0.005 120.527 120.570 -0.063 0.000 2.226 46 I HA -0.246 3.924 4.170 0.000 0.000 0.245 46 I C 2.738 178.807 176.117 -0.080 0.000 1.100 46 I CA 1.609 62.874 61.300 -0.058 0.000 1.374 46 I CB -0.360 37.634 38.000 -0.010 0.000 1.057 46 I HN 0.237 nan 8.210 nan 0.000 0.413 47 R N 1.696 122.162 120.500 -0.058 0.000 2.081 47 R HA -0.160 4.180 4.340 0.000 0.000 0.235 47 R C 2.099 178.363 176.300 -0.060 0.000 1.131 47 R CA 1.650 57.717 56.100 -0.056 0.000 0.960 47 R CB -0.227 30.051 30.300 -0.038 0.000 0.856 47 R HN 0.238 nan 8.270 nan 0.000 0.436 48 K N -0.436 119.928 120.400 -0.060 0.000 2.057 48 K HA -0.049 4.271 4.320 0.000 0.000 0.207 48 K C 2.088 178.659 176.600 -0.049 0.000 1.049 48 K CA 1.408 57.661 56.287 -0.056 0.000 0.931 48 K CB -0.211 32.252 32.500 -0.062 0.000 0.714 48 K HN 0.267 nan 8.250 nan 0.000 0.440 49 A N 1.339 124.132 122.820 -0.046 0.000 1.898 49 A HA -0.152 4.168 4.320 0.000 0.000 0.216 49 A C 2.158 179.759 177.584 0.028 0.000 1.181 49 A CA 1.435 53.481 52.037 0.014 0.000 0.620 49 A CB -0.437 18.561 19.000 -0.002 0.000 0.819 49 A HN 0.163 nan 8.150 nan 0.000 0.442 50 M N -0.400 119.146 119.600 -0.090 0.000 2.067 50 M HA -0.161 4.319 4.480 0.000 0.000 0.260 50 M C 1.601 177.869 176.300 -0.054 0.000 1.069 50 M CA 1.797 57.011 55.300 -0.142 0.000 1.117 50 M CB -0.639 31.825 32.600 -0.226 0.000 1.334 50 M HN 0.292 nan 8.290 nan 0.000 0.407 51 D N 0.300 120.669 120.400 -0.051 0.000 2.149 51 D HA -0.156 4.484 4.640 0.000 0.000 0.198 51 D C 1.870 178.143 176.300 -0.045 0.000 0.990 51 D CA 1.246 55.223 54.000 -0.039 0.000 0.839 51 D CB -0.328 40.448 40.800 -0.039 0.000 0.948 51 D HN 0.118 nan 8.370 nan 0.000 0.460 52 K N 0.164 120.526 120.400 -0.064 0.000 2.148 52 K HA -0.086 4.234 4.320 0.000 0.000 0.204 52 K C 1.374 177.843 176.600 -0.218 0.000 1.050 52 K CA 1.105 57.309 56.287 -0.138 0.000 0.942 52 K CB -0.104 32.294 32.500 -0.170 0.000 0.724 52 K HN 0.269 nan 8.250 nan 0.000 0.446 53 H N -0.087 118.955 119.070 -0.045 0.000 2.519 53 H HA 0.182 4.738 4.556 0.000 0.000 0.289 53 H C -0.372 174.936 175.328 -0.033 0.000 1.040 53 H CA 0.139 56.165 56.048 -0.036 0.000 1.165 53 H CB -0.098 29.637 29.762 -0.045 0.000 1.462 53 H HN 0.222 nan 8.280 nan 0.000 0.555 54 N N 0.511 119.233 118.700 0.036 0.000 2.740 54 N HA -0.176 4.564 4.740 0.000 0.000 0.248 54 N C -0.238 175.289 175.510 0.029 0.000 1.062 54 N CA 0.242 53.305 53.050 0.022 0.000 0.704 54 N CB -1.383 37.116 38.487 0.021 0.000 0.968 54 N HN 0.364 nan 8.380 nan 0.000 0.547 55 L N -0.887 120.343 121.223 0.012 0.000 3.062 55 L HA 0.225 4.565 4.340 0.000 0.000 0.255 55 L C 0.750 177.619 176.870 -0.000 0.000 1.274 55 L CA -0.312 54.532 54.840 0.006 0.000 1.047 55 L CB 0.236 42.250 42.059 -0.075 0.000 1.402 55 L HN 0.113 nan 8.230 nan 0.000 0.550 56 D N 1.037 121.439 120.400 0.004 0.000 2.133 56 D HA -0.272 4.368 4.640 0.000 0.000 0.195 56 D C 1.958 178.269 176.300 0.019 0.000 0.997 56 D CA 1.732 55.734 54.000 0.003 0.000 0.840 56 D CB 0.191 40.992 40.800 0.001 0.000 0.947 56 D HN 0.581 nan 8.370 nan 0.000 0.452 57 E N 0.850 121.068 120.200 0.030 0.000 2.268 57 E HA -0.086 4.264 4.350 0.000 0.000 0.195 57 E C 0.007 176.640 176.600 0.055 0.000 0.995 57 E CA 0.580 57.002 56.400 0.036 0.000 0.836 57 E CB -0.051 29.669 29.700 0.034 0.000 0.763 57 E HN 0.250 nan 8.360 nan 0.000 0.491 58 D N 0.893 121.344 120.400 0.085 0.000 2.377 58 D HA 0.120 4.760 4.640 0.000 0.000 0.245 58 D C -0.159 176.220 176.300 0.132 0.000 1.196 58 D CA -0.022 54.063 54.000 0.143 0.000 0.962 58 D CB 0.670 41.651 40.800 0.301 0.000 1.127 58 D HN -0.029 nan 8.370 nan 0.000 0.471 59 E N 0.319 120.612 120.200 0.155 0.000 2.179 59 E HA 0.193 4.543 4.350 0.000 0.000 0.275 59 E C -1.744 174.973 176.600 0.194 0.000 0.945 59 E CA -2.042 54.431 56.400 0.122 0.000 0.792 59 E CB 1.398 31.142 29.700 0.072 0.000 1.125 59 E HN 0.129 nan 8.360 nan 0.000 0.397 60 P HA -0.150 nan 4.420 nan 0.000 0.217 60 P C 0.532 177.926 177.300 0.156 0.000 1.148 60 P CA 1.138 64.323 63.100 0.142 0.000 0.828 60 P CB 0.478 32.214 31.700 0.059 0.000 0.783 61 E N -0.729 119.531 120.200 0.100 0.000 2.268 61 E HA -0.129 4.221 4.350 0.000 0.000 0.195 61 E C 1.117 177.741 176.600 0.040 0.000 0.995 61 E CA 0.926 57.362 56.400 0.060 0.000 0.836 61 E CB -0.842 28.878 29.700 0.033 0.000 0.763 61 E HN 0.331 nan 8.360 nan 0.000 0.491 62 D N -0.867 119.555 120.400 0.038 0.000 2.328 62 D HA 0.008 4.648 4.640 0.000 0.000 0.226 62 D C -0.429 175.675 176.300 -0.326 0.000 1.066 62 D CA 0.369 54.288 54.000 -0.136 0.000 0.861 62 D CB 0.153 40.834 40.800 -0.199 0.000 0.912 62 D HN 0.198 nan 8.370 nan 0.000 0.521 63 Y N 0.408 120.710 120.300 0.004 0.000 2.570 63 Y HA 0.297 4.847 4.550 0.000 0.000 0.345 63 Y C 0.354 176.259 175.900 0.009 0.000 1.014 63 Y CA -1.199 56.904 58.100 0.005 0.000 1.063 63 Y CB 1.629 40.092 38.460 0.005 0.000 1.272 63 Y HN -0.215 nan 8.280 nan 0.000 0.477 64 E N 0.892 121.203 120.200 0.186 0.000 2.369 64 E HA 0.675 5.025 4.350 0.000 0.000 0.270 64 E C -2.145 174.532 176.600 0.128 0.000 0.909 64 E CA -1.193 55.277 56.400 0.117 0.000 0.775 64 E CB 2.664 32.405 29.700 0.069 0.000 1.270 64 E HN 0.381 nan 8.360 nan 0.000 0.445 65 L N 2.186 123.478 121.223 0.116 0.000 2.325 65 L HA 0.368 4.708 4.340 0.000 0.000 0.281 65 L C -1.687 175.289 176.870 0.176 0.000 1.004 65 L CA -0.839 54.094 54.840 0.156 0.000 0.823 65 L CB 1.468 43.612 42.059 0.140 0.000 1.236 65 L HN 0.522 nan 8.230 nan 0.000 0.415 66 L N 4.509 125.831 121.223 0.164 0.000 2.325 66 L HA 0.481 4.821 4.340 0.000 0.000 0.281 66 L C -0.047 176.791 176.870 -0.053 0.000 1.004 66 L CA -0.312 54.559 54.840 0.051 0.000 0.823 66 L CB 1.337 43.397 42.059 0.001 0.000 1.236 66 L HN 0.672 nan 8.230 nan 0.000 0.415 67 Q N 3.031 122.663 119.800 -0.279 0.000 2.267 67 Q HA 0.405 4.745 4.340 0.000 0.000 0.255 67 Q C -0.547 175.199 176.000 -0.424 0.000 0.923 67 Q CA -0.411 54.935 55.803 -0.761 0.000 0.925 67 Q CB 1.137 29.319 28.738 -0.926 0.000 1.195 67 Q HN 0.568 nan 8.270 nan 0.000 0.417 68 I N 6.396 126.751 120.570 -0.358 0.000 2.329 68 I HA -0.038 4.132 4.170 0.000 0.000 0.295 68 I C 0.781 176.797 176.117 -0.168 0.000 1.109 68 I CA -0.406 60.776 61.300 -0.197 0.000 1.297 68 I CB 0.332 38.265 38.000 -0.111 0.000 1.433 68 I HN 0.744 nan 8.210 nan 0.000 0.509 69 I N 3.395 123.878 120.570 -0.144 0.000 2.333 69 I HA -0.055 4.115 4.170 0.000 0.000 0.246 69 I C 1.265 177.389 176.117 0.012 0.000 1.106 69 I CA 1.113 62.388 61.300 -0.042 0.000 1.411 69 I CB -0.935 37.112 38.000 0.078 0.000 1.082 69 I HN 0.652 nan 8.210 nan 0.000 0.420 70 S N -0.971 114.745 115.700 0.028 0.000 2.752 70 S HA 0.349 4.819 4.470 0.000 0.000 0.284 70 S C 0.426 175.039 174.600 0.022 0.000 1.189 70 S CA -0.716 57.503 58.200 0.033 0.000 0.835 70 S CB 1.650 64.886 63.200 0.060 0.000 1.192 70 S HN 0.136 nan 8.310 nan 0.000 0.506 71 E N 0.690 120.902 120.200 0.020 0.000 2.267 71 E HA -0.127 4.223 4.350 0.000 0.000 0.197 71 E C 0.033 176.647 176.600 0.023 0.000 0.998 71 E CA 1.721 58.131 56.400 0.016 0.000 0.830 71 E CB -0.392 29.317 29.700 0.014 0.000 0.751 71 E HN 0.821 nan 8.360 nan 0.000 0.491 72 D N -1.829 118.596 120.400 0.043 0.000 2.582 72 D HA 0.035 4.675 4.640 0.000 0.000 0.246 72 D C -0.101 176.265 176.300 0.110 0.000 1.334 72 D CA -0.366 53.666 54.000 0.053 0.000 0.805 72 D CB 0.165 40.990 40.800 0.041 0.000 1.087 72 D HN 0.043 nan 8.370 nan 0.000 0.499 73 H N 0.407 119.465 119.070 -0.020 0.000 2.856 73 H HA 0.420 4.976 4.556 0.000 0.000 0.355 73 H C -1.347 173.959 175.328 -0.035 0.000 1.079 73 H CA -0.715 55.319 56.048 -0.023 0.000 1.240 73 H CB 1.429 31.177 29.762 -0.023 0.000 1.701 73 H HN -0.110 nan 8.280 nan 0.000 0.527 74 K N 3.867 123.940 120.400 -0.547 0.000 2.375 74 K HA 0.288 4.608 4.320 0.000 0.000 0.249 74 K C -1.299 174.980 176.600 -0.535 0.000 0.942 74 K CA -1.215 54.804 56.287 -0.448 0.000 0.806 74 K CB 2.866 35.242 32.500 -0.207 0.000 1.227 74 K HN 0.213 nan 8.250 nan 0.000 0.430 75 L N 2.424 123.431 121.223 -0.360 0.000 2.280 75 L HA 0.299 4.639 4.340 0.000 0.000 0.287 75 L C -0.547 176.263 176.870 -0.100 0.000 1.023 75 L CA -0.309 54.403 54.840 -0.214 0.000 0.819 75 L CB 0.901 42.867 42.059 -0.155 0.000 1.212 75 L HN 0.377 nan 8.230 nan 0.000 0.420 76 K N 6.016 126.388 120.400 -0.048 0.000 2.349 76 K HA 0.217 4.537 4.320 0.000 0.000 0.289 76 K C -0.555 176.069 176.600 0.041 0.000 1.064 76 K CA -0.503 55.787 56.287 0.005 0.000 0.947 76 K CB 0.431 32.936 32.500 0.007 0.000 1.007 76 K HN 0.576 nan 8.250 nan 0.000 0.478 77 I N 7.359 127.977 120.570 0.081 0.000 2.517 77 I HA 0.108 4.278 4.170 0.000 0.000 0.285 77 I C -1.886 174.274 176.117 0.072 0.000 1.106 77 I CA -2.596 58.764 61.300 0.099 0.000 1.402 77 I CB 0.225 38.312 38.000 0.145 0.000 1.399 77 I HN 0.314 nan 8.210 nan 0.000 0.535 78 P HA -0.026 nan 4.420 nan 0.000 0.265 78 P C 1.026 178.354 177.300 0.047 0.000 1.187 78 P CA 0.084 63.215 63.100 0.052 0.000 0.766 78 P CB 0.706 32.439 31.700 0.055 0.000 0.820 79 E N 2.572 122.795 120.200 0.039 0.000 2.108 79 E HA -0.304 4.046 4.350 0.000 0.000 0.203 79 E C 0.495 177.112 176.600 0.029 0.000 1.022 79 E CA 1.550 57.971 56.400 0.034 0.000 0.823 79 E CB -0.038 29.678 29.700 0.028 0.000 0.744 79 E HN 0.410 nan 8.360 nan 0.000 0.456 80 N N -0.727 117.990 118.700 0.028 0.000 2.238 80 N HA 0.180 4.920 4.740 0.000 0.000 0.235 80 N C -0.706 174.818 175.510 0.024 0.000 1.209 80 N CA 0.263 53.326 53.050 0.021 0.000 0.879 80 N CB 1.235 39.733 38.487 0.018 0.000 1.136 80 N HN 0.061 nan 8.380 nan 0.000 0.517 81 A N 1.054 123.897 122.820 0.038 0.000 2.366 81 A HA 0.112 4.432 4.320 0.000 0.000 0.249 81 A C 0.637 178.237 177.584 0.028 0.000 1.084 81 A CA -0.306 51.764 52.037 0.055 0.000 0.794 81 A CB 0.300 19.349 19.000 0.080 0.000 1.034 81 A HN 0.259 nan 8.150 nan 0.000 0.491 82 N N 1.583 120.297 118.700 0.023 0.000 2.411 82 N HA 0.105 4.845 4.740 0.000 0.000 0.259 82 N C 1.033 176.542 175.510 -0.002 0.000 1.103 82 N CA -0.298 52.698 53.050 -0.089 0.000 0.954 82 N CB 1.001 39.289 38.487 -0.332 0.000 1.085 82 N HN 0.281 nan 8.380 nan 0.000 0.485 83 V N 4.936 124.855 119.914 0.008 0.000 2.324 83 V HA -0.261 3.859 4.120 0.000 0.000 0.250 83 V C 1.835 178.031 176.094 0.171 0.000 1.060 83 V CA 1.522 63.868 62.300 0.077 0.000 1.042 83 V CB -0.842 30.988 31.823 0.012 0.000 0.650 83 V HN 0.615 nan 8.190 nan 0.000 0.450 84 F N -0.707 119.181 119.950 -0.103 0.000 2.120 84 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 84 F C 2.353 178.236 175.800 0.138 0.000 1.095 84 F CA 1.365 59.340 58.000 -0.042 0.000 1.249 84 F CB -0.782 38.153 39.000 -0.107 0.000 0.995 84 F HN 0.155 nan 8.300 nan 0.000 0.480 85 Y N -0.515 119.897 120.300 0.186 0.000 2.153 85 Y HA -0.044 4.506 4.550 0.000 0.000 0.289 85 Y C 2.545 178.488 175.900 0.070 0.000 1.127 85 Y CA 0.573 58.736 58.100 0.104 0.000 1.131 85 Y CB -1.598 36.911 38.460 0.083 0.000 0.995 85 Y HN 0.001 nan 8.280 nan 0.000 0.505 86 A N 1.175 124.147 122.820 0.254 0.000 1.877 86 A HA -0.110 4.210 4.320 0.000 0.000 0.216 86 A C 1.605 179.264 177.584 0.125 0.000 1.186 86 A CA 1.085 53.217 52.037 0.158 0.000 0.620 86 A CB -1.173 17.909 19.000 0.136 0.000 0.822 86 A HN 0.481 nan 8.150 nan 0.000 0.443 87 M N -0.598 119.083 119.600 0.136 0.000 2.240 87 M HA 0.124 4.604 4.480 0.000 0.000 0.317 87 M C -0.233 176.100 176.300 0.056 0.000 1.087 87 M CA 0.383 55.751 55.300 0.114 0.000 1.176 87 M CB -0.228 32.474 32.600 0.171 0.000 1.439 87 M HN 0.275 nan 8.290 nan 0.000 0.452 88 N N 0.808 119.524 118.700 0.028 0.000 2.420 88 N HA 0.184 4.924 4.740 0.000 0.000 0.249 88 N C 0.005 175.566 175.510 0.085 0.000 1.033 88 N CA -0.302 52.772 53.050 0.039 0.000 0.944 88 N CB 1.014 39.514 38.487 0.021 0.000 1.113 88 N HN 0.704 nan 8.380 nan 0.000 0.502 89 S N 2.133 117.882 115.700 0.083 0.000 2.387 89 S HA -0.103 4.367 4.470 0.000 0.000 0.226 89 S C 1.817 176.532 174.600 0.192 0.000 1.026 89 S CA 0.980 59.273 58.200 0.155 0.000 0.972 89 S CB -0.049 63.188 63.200 0.061 0.000 0.814 89 S HN 0.759 nan 8.310 nan 0.000 0.477 90 A N 1.239 124.113 122.820 0.089 0.000 2.067 90 A HA 0.515 4.835 4.320 0.000 0.000 0.217 90 A C 1.218 178.812 177.584 0.017 0.000 1.156 90 A CA 0.743 52.802 52.037 0.036 0.000 0.683 90 A CB -0.496 18.516 19.000 0.019 0.000 0.808 90 A HN 0.492 nan 8.150 nan 0.000 0.455 91 A N 0.740 123.593 122.820 0.055 0.000 2.272 91 A HA 0.461 4.781 4.320 0.000 0.000 0.275 91 A C 0.267 177.867 177.584 0.025 0.000 1.096 91 A CA -0.147 51.905 52.037 0.024 0.000 0.822 91 A CB -0.225 18.782 19.000 0.012 0.000 1.088 91 A HN 0.699 nan 8.150 nan 0.000 0.495 92 N N -0.742 117.943 118.700 -0.026 0.000 2.492 92 N HA 0.113 4.853 4.740 0.000 0.000 0.262 92 N C -1.015 174.563 175.510 0.114 0.000 1.202 92 N CA -0.051 52.969 53.050 -0.051 0.000 0.926 92 N CB 0.103 38.551 38.487 -0.065 0.000 1.078 92 N HN 0.435 nan 8.380 nan 0.000 0.454 93 Y N 0.456 120.736 120.300 -0.034 0.000 2.971 93 Y HA 0.196 4.746 4.550 0.000 0.000 0.384 93 Y C -0.420 175.555 175.900 0.124 0.000 1.166 93 Y CA -0.846 57.309 58.100 0.091 0.000 1.973 93 Y CB -1.112 37.415 38.460 0.111 0.000 2.082 93 Y HN 0.540 nan 8.280 nan 0.000 0.420 94 D N 0.725 121.190 120.400 0.110 0.000 2.425 94 D HA 0.308 4.948 4.640 0.000 0.000 0.240 94 D C -0.600 175.693 176.300 -0.012 0.000 1.080 94 D CA -0.123 53.925 54.000 0.080 0.000 0.836 94 D CB 1.367 42.155 40.800 -0.021 0.000 1.125 94 D HN -0.040 nan 8.370 nan 0.000 0.525 95 F N 0.896 120.851 119.950 0.010 0.000 2.556 95 F HA 0.550 5.077 4.527 -0.000 0.000 0.327 95 F C 0.456 176.266 175.800 0.017 0.000 1.059 95 F CA -0.955 57.050 58.000 0.009 0.000 0.953 95 F CB 1.594 40.596 39.000 0.005 0.000 1.227 95 F HN 0.066 nan 8.300 nan 0.000 0.478 96 I N 2.754 123.444 120.570 0.200 0.000 2.436 96 I HA 0.280 4.450 4.170 0.000 0.000 0.289 96 I C -1.254 174.931 176.117 0.112 0.000 1.010 96 I CA -0.951 60.416 61.300 0.112 0.000 1.098 96 I CB 1.983 40.017 38.000 0.057 0.000 1.266 96 I HN 0.271 nan 8.210 nan 0.000 0.434 97 L N 7.913 129.173 121.223 0.062 0.000 2.302 97 L HA 0.359 4.699 4.340 0.000 0.000 0.285 97 L C -0.188 176.765 176.870 0.139 0.000 1.090 97 L CA 0.182 55.063 54.840 0.068 0.000 0.866 97 L CB -0.056 41.970 42.059 -0.056 0.000 1.244 97 L HN 0.461 nan 8.230 nan 0.000 0.435 98 K N 3.893 124.393 120.400 0.168 0.000 2.138 98 K HA 0.349 4.670 4.320 0.000 0.000 0.263 98 K C -0.516 176.161 176.600 0.128 0.000 0.965 98 K CA -0.829 55.538 56.287 0.133 0.000 0.868 98 K CB 1.288 33.826 32.500 0.063 0.000 1.083 98 K HN 0.492 nan 8.250 nan 0.000 0.443 99 K N 2.958 123.343 120.400 -0.024 0.000 2.185 99 K HA 0.158 4.478 4.320 0.000 0.000 0.271 99 K C -0.278 176.216 176.600 -0.178 0.000 1.013 99 K CA -0.318 55.773 56.287 -0.327 0.000 0.943 99 K CB 0.729 32.971 32.500 -0.430 0.000 0.998 99 K HN 0.664 nan 8.250 nan 0.000 0.468 100 R N 0.000 120.383 120.500 -0.195 0.000 2.786 100 R HA 0.000 4.340 4.340 0.000 0.000 0.208 100 R CA 0.000 56.039 56.100 -0.102 0.000 0.921 100 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 100 R HN 0.000 nan 8.270 nan 0.000 0.535