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 2wa9_1_E DATA FIRST_RESID 23 DATA SEQUENCE KPPSMYKVIL VNDDYTPMEF VIDVLQKFFS YDVERATQLM LAVHYQGKAI DATA SEQUENCE CGVFTAEVAE TKVAMVNKYA RENEHPLLCT LEKAGA 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.605 176.600 0.008 0.000 0.988 23 K CA 0.000 56.291 56.287 0.007 0.000 0.838 23 K CB 0.000 32.507 32.500 0.011 0.000 1.064 24 P HA 0.608 nan 4.420 nan 0.000 0.306 24 P C -2.941 174.374 177.300 0.025 0.000 1.210 24 P CA -1.157 61.950 63.100 0.013 0.000 1.021 24 P CB 0.005 31.708 31.700 0.006 0.000 1.435 25 P HA 0.364 nan 4.420 nan 0.000 0.286 25 P C -0.667 176.674 177.300 0.069 0.000 1.321 25 P CA -0.258 62.871 63.100 0.049 0.000 0.790 25 P CB 0.312 32.040 31.700 0.047 0.000 0.897 26 S N 4.633 120.392 115.700 0.099 0.000 2.946 26 S HA 0.025 4.495 4.470 0.000 0.000 0.349 26 S C 0.499 175.214 174.600 0.192 0.000 1.189 26 S CA 0.032 58.313 58.200 0.135 0.000 1.285 26 S CB -0.442 62.916 63.200 0.263 0.000 1.010 26 S HN 0.309 nan 8.310 nan 0.000 0.538 27 M N 3.555 123.188 119.600 0.056 0.000 2.235 27 M HA 0.375 4.855 4.480 0.000 0.000 0.351 27 M C -0.606 175.675 176.300 -0.031 0.000 1.178 27 M CA -0.279 55.065 55.300 0.073 0.000 1.143 27 M CB 0.062 32.666 32.600 0.007 0.000 1.530 27 M HN 0.488 nan 8.290 nan 0.000 0.461 28 Y N 0.967 121.313 120.300 0.077 0.000 2.346 28 Y HA 0.321 4.871 4.550 0.000 0.000 0.332 28 Y C -0.065 175.903 175.900 0.114 0.000 0.985 28 Y CA -0.850 57.306 58.100 0.093 0.000 1.112 28 Y CB 1.565 40.091 38.460 0.109 0.000 1.170 28 Y HN 0.519 nan 8.280 nan 0.000 0.447 29 K N 2.534 123.031 120.400 0.162 0.000 2.447 29 K HA 0.283 4.603 4.320 0.000 0.000 0.281 29 K C -0.792 175.955 176.600 0.245 0.000 1.031 29 K CA -0.118 56.259 56.287 0.150 0.000 1.019 29 K CB 0.527 33.077 32.500 0.083 0.000 0.918 29 K HN 0.298 nan 8.250 nan 0.000 0.476 30 V N 6.252 126.344 119.914 0.297 0.000 2.318 30 V HA 0.265 4.385 4.120 0.000 0.000 0.271 30 V C -0.009 176.224 176.094 0.233 0.000 1.030 30 V CA -0.529 61.973 62.300 0.336 0.000 0.844 30 V CB 0.232 32.390 31.823 0.558 0.000 1.015 30 V HN 0.582 nan 8.190 nan 0.000 0.460 31 I N 5.449 126.118 120.570 0.165 0.000 2.460 31 I HA 0.436 4.606 4.170 0.000 0.000 0.298 31 I C -0.680 175.490 176.117 0.089 0.000 0.989 31 I CA -0.803 60.556 61.300 0.099 0.000 1.173 31 I CB 1.949 39.996 38.000 0.079 0.000 1.338 31 I HN 0.325 nan 8.210 nan 0.000 0.456 32 L N 6.772 128.024 121.223 0.049 0.000 2.298 32 L HA 0.478 4.818 4.340 0.000 0.000 0.284 32 L C -0.442 176.454 176.870 0.043 0.000 1.013 32 L CA -0.399 54.471 54.840 0.050 0.000 0.824 32 L CB 1.629 43.696 42.059 0.013 0.000 1.221 32 L HN 0.244 nan 8.230 nan 0.000 0.418 33 V N 3.265 123.212 119.914 0.056 0.000 2.472 33 V HA 0.441 4.561 4.120 0.000 0.000 0.290 33 V C 0.267 176.387 176.094 0.044 0.000 1.037 33 V CA -1.063 61.263 62.300 0.044 0.000 0.908 33 V CB 1.556 33.407 31.823 0.046 0.000 0.985 33 V HN 0.749 nan 8.190 nan 0.000 0.454 34 N N 2.949 121.662 118.700 0.022 0.000 2.479 34 N HA 0.324 5.064 4.740 0.000 0.000 0.257 34 N C -0.779 174.739 175.510 0.015 0.000 1.232 34 N CA 0.064 53.119 53.050 0.008 0.000 0.920 34 N CB 0.638 39.101 38.487 -0.040 0.000 1.105 34 N HN 1.035 nan 8.380 nan 0.000 0.444 35 D N -0.722 119.689 120.400 0.018 0.000 2.655 35 D HA 0.257 4.897 4.640 0.000 0.000 0.229 35 D C -0.828 175.437 176.300 -0.058 0.000 1.229 35 D CA -0.692 53.322 54.000 0.024 0.000 0.807 35 D CB 0.689 41.562 40.800 0.120 0.000 1.514 35 D HN 0.195 nan 8.370 nan 0.000 0.444 36 D N 0.037 120.298 120.400 -0.232 0.000 2.378 36 D HA -0.007 4.634 4.640 0.000 0.000 0.227 36 D C 0.117 176.034 176.300 -0.637 0.000 1.012 36 D CA 0.866 54.563 54.000 -0.505 0.000 0.905 36 D CB -0.021 40.324 40.800 -0.759 0.000 0.895 36 D HN 0.437 nan 8.370 nan 0.000 0.532 37 Y N -0.437 119.871 120.300 0.013 0.000 2.652 37 Y HA 0.135 4.685 4.550 0.000 0.000 0.275 37 Y C 1.099 176.989 175.900 -0.017 0.000 1.133 37 Y CA -0.086 58.020 58.100 0.009 0.000 1.246 37 Y CB -0.160 38.312 38.460 0.019 0.000 1.334 37 Y HN -0.284 nan 8.280 nan 0.000 0.493 38 T N 4.974 119.581 114.554 0.088 0.000 2.784 38 T HA 0.149 4.499 4.350 0.000 0.000 0.291 38 T C -2.399 172.250 174.700 -0.086 0.000 0.942 38 T CA -0.990 61.067 62.100 -0.071 0.000 1.161 38 T CB 0.395 69.275 68.868 0.021 0.000 0.885 38 T HN -0.109 nan 8.240 nan 0.000 0.534 39 P HA 0.089 nan 4.420 nan 0.000 0.266 39 P C 0.865 178.163 177.300 -0.003 0.000 1.193 39 P CA 0.054 63.106 63.100 -0.079 0.000 0.770 39 P CB 0.475 32.123 31.700 -0.087 0.000 0.836 40 M N 0.864 120.452 119.600 -0.020 0.000 2.200 40 M HA -0.132 4.348 4.480 0.000 0.000 0.265 40 M C 1.676 177.992 176.300 0.027 0.000 1.066 40 M CA 1.509 56.800 55.300 -0.016 0.000 1.127 40 M CB -0.421 32.133 32.600 -0.077 0.000 1.379 40 M HN 0.359 nan 8.290 nan 0.000 0.420 41 E N 0.275 120.502 120.200 0.045 0.000 2.085 41 E HA -0.218 4.132 4.350 0.000 0.000 0.194 41 E C 1.824 178.495 176.600 0.118 0.000 0.994 41 E CA 1.448 57.892 56.400 0.073 0.000 0.801 41 E CB -0.627 29.124 29.700 0.084 0.000 0.743 41 E HN 0.482 nan 8.360 nan 0.000 0.453 42 F N 1.463 121.411 119.950 -0.004 0.000 2.134 42 F HA -0.177 4.350 4.527 0.000 0.000 0.299 42 F C 2.275 178.137 175.800 0.103 0.000 1.097 42 F CA 0.885 58.909 58.000 0.041 0.000 1.264 42 F CB -0.171 38.763 39.000 -0.111 0.000 1.001 42 F HN -0.210 nan 8.300 nan 0.000 0.479 43 V N 0.643 120.598 119.914 0.068 0.000 2.407 43 V HA -0.312 3.808 4.120 0.000 0.000 0.248 43 V C 2.436 178.514 176.094 -0.026 0.000 1.055 43 V CA 2.042 64.347 62.300 0.008 0.000 1.049 43 V CB -0.635 31.221 31.823 0.055 0.000 0.662 43 V HN 0.359 nan 8.190 nan 0.000 0.455 44 I N 0.198 120.764 120.570 -0.007 0.000 2.226 44 I HA -0.235 3.936 4.170 0.000 0.000 0.245 44 I C 2.435 178.553 176.117 0.003 0.000 1.100 44 I CA 1.831 63.133 61.300 0.005 0.000 1.374 44 I CB -0.411 37.598 38.000 0.015 0.000 1.057 44 I HN 0.370 nan 8.210 nan 0.000 0.413 45 D N 0.843 121.223 120.400 -0.033 0.000 2.103 45 D HA -0.175 4.466 4.640 0.000 0.000 0.190 45 D C 2.245 178.513 176.300 -0.053 0.000 0.997 45 D CA 1.552 55.529 54.000 -0.038 0.000 0.833 45 D CB -0.214 40.573 40.800 -0.023 0.000 0.961 45 D HN 0.074 nan 8.370 nan 0.000 0.447 46 V N 0.535 120.385 119.914 -0.107 0.000 2.250 46 V HA -0.276 3.844 4.120 0.000 0.000 0.250 46 V C 2.823 179.122 176.094 0.342 0.000 1.060 46 V CA 1.749 64.130 62.300 0.135 0.000 1.030 46 V CB -0.540 31.309 31.823 0.044 0.000 0.643 46 V HN 0.290 nan 8.190 nan 0.000 0.445 47 L N -0.794 120.570 121.223 0.235 0.000 2.141 47 L HA -0.199 4.141 4.340 0.000 0.000 0.209 47 L C 2.657 179.748 176.870 0.369 0.000 1.094 47 L CA 1.470 56.515 54.840 0.342 0.000 0.763 47 L CB -0.498 41.640 42.059 0.132 0.000 0.908 47 L HN 0.407 nan 8.230 nan 0.000 0.437 48 Q N -0.435 119.470 119.800 0.175 0.000 2.137 48 Q HA -0.196 4.145 4.340 0.000 0.000 0.198 48 Q C 2.107 178.090 176.000 -0.027 0.000 0.960 48 Q CA 1.060 56.916 55.803 0.088 0.000 0.847 48 Q CB 0.038 28.795 28.738 0.031 0.000 0.915 48 Q HN 0.407 nan 8.270 nan 0.000 0.448 49 K N -0.167 120.145 120.400 -0.147 0.000 2.137 49 K HA -0.023 4.298 4.320 0.000 0.000 0.202 49 K C 0.939 177.135 176.600 -0.674 0.000 1.052 49 K CA 0.821 56.796 56.287 -0.520 0.000 0.961 49 K CB 0.309 32.263 32.500 -0.911 0.000 0.741 49 K HN 0.056 nan 8.250 nan 0.000 0.452 50 F N -1.675 118.190 119.950 -0.142 0.000 2.682 50 F HA 0.229 4.756 4.527 0.001 0.000 0.308 50 F C 0.510 175.936 175.800 -0.623 0.000 1.093 50 F CA -0.263 57.510 58.000 -0.377 0.000 1.244 50 F CB 0.747 39.474 39.000 -0.455 0.000 1.052 50 F HN -0.093 nan 8.300 nan 0.000 0.573 51 F N -1.497 118.490 119.950 0.062 0.000 2.856 51 F HA 0.204 4.731 4.527 0.000 0.000 0.338 51 F C 1.274 176.937 175.800 -0.228 0.000 1.100 51 F CA -0.291 57.692 58.000 -0.027 0.000 1.150 51 F CB -0.060 39.008 39.000 0.114 0.000 1.101 51 F HN -0.240 nan 8.300 nan 0.000 0.548 52 S N 0.125 115.831 115.700 0.011 0.000 3.473 52 S HA -0.269 4.202 4.470 0.000 0.000 0.339 52 S C -0.112 174.468 174.600 -0.033 0.000 1.148 52 S CA 0.329 58.505 58.200 -0.041 0.000 0.969 52 S CB -2.294 60.860 63.200 -0.076 0.000 0.936 52 S HN 0.342 nan 8.310 nan 0.000 0.530 53 Y N 2.725 123.098 120.300 0.121 0.000 2.457 53 Y HA 0.302 4.852 4.550 0.000 0.000 0.341 53 Y C 1.065 176.991 175.900 0.043 0.000 1.240 53 Y CA -0.576 57.571 58.100 0.078 0.000 1.437 53 Y CB 0.432 38.932 38.460 0.068 0.000 1.328 53 Y HN 0.367 nan 8.280 nan 0.000 0.588 54 D N -0.267 120.265 120.400 0.219 0.000 2.354 54 D HA 0.048 4.688 4.640 0.000 0.000 0.247 54 D C 0.985 177.342 176.300 0.095 0.000 1.138 54 D CA -0.382 53.689 54.000 0.118 0.000 0.958 54 D CB 0.825 41.674 40.800 0.081 0.000 1.144 54 D HN 0.295 nan 8.370 nan 0.000 0.458 55 V N 0.915 120.864 119.914 0.058 0.000 2.324 55 V HA -0.299 3.821 4.120 0.000 0.000 0.250 55 V C 2.273 178.380 176.094 0.022 0.000 1.060 55 V CA 2.117 64.440 62.300 0.037 0.000 1.042 55 V CB -1.133 30.706 31.823 0.026 0.000 0.650 55 V HN 0.591 nan 8.190 nan 0.000 0.450 56 E N 0.443 120.656 120.200 0.022 0.000 2.012 56 E HA -0.222 4.129 4.350 0.000 0.000 0.197 56 E C 2.516 179.107 176.600 -0.015 0.000 1.007 56 E CA 1.414 57.818 56.400 0.006 0.000 0.816 56 E CB -0.341 29.366 29.700 0.012 0.000 0.762 56 E HN 0.468 nan 8.360 nan 0.000 0.451 57 R N 0.565 121.056 120.500 -0.014 0.000 2.096 57 R HA -0.137 4.204 4.340 0.000 0.000 0.240 57 R C 2.402 178.596 176.300 -0.176 0.000 1.139 57 R CA 1.255 57.297 56.100 -0.096 0.000 0.952 57 R CB -1.038 29.213 30.300 -0.080 0.000 0.854 57 R HN 0.226 nan 8.270 nan 0.000 0.436 58 A N 0.703 123.459 122.820 -0.108 0.000 1.927 58 A HA -0.215 4.105 4.320 0.000 0.000 0.220 58 A C 2.277 179.811 177.584 -0.083 0.000 1.185 58 A CA 2.449 54.428 52.037 -0.097 0.000 0.639 58 A CB -0.902 18.104 19.000 0.009 0.000 0.820 58 A HN 0.410 nan 8.150 nan 0.000 0.451 59 T N -0.767 113.757 114.554 -0.051 0.000 2.857 59 T HA -0.108 4.243 4.350 0.000 0.000 0.266 59 T C 2.041 176.721 174.700 -0.034 0.000 1.048 59 T CA 1.581 63.662 62.100 -0.031 0.000 1.139 59 T CB -0.242 68.617 68.868 -0.015 0.000 0.874 59 T HN 0.519 nan 8.240 nan 0.000 0.455 60 Q N 0.764 120.529 119.800 -0.059 0.000 2.014 60 Q HA -0.063 4.277 4.340 0.000 0.000 0.207 60 Q C 2.229 178.191 176.000 -0.063 0.000 0.993 60 Q CA 1.309 57.077 55.803 -0.059 0.000 0.850 60 Q CB -0.785 27.899 28.738 -0.088 0.000 0.916 60 Q HN 0.258 nan 8.270 nan 0.000 0.417 61 L N -0.113 121.033 121.223 -0.130 0.000 2.042 61 L HA -0.160 4.180 4.340 0.000 0.000 0.210 61 L C 2.138 178.969 176.870 -0.064 0.000 1.076 61 L CA 1.719 56.476 54.840 -0.139 0.000 0.749 61 L CB -0.987 40.912 42.059 -0.267 0.000 0.893 61 L HN 0.443 nan 8.230 nan 0.000 0.432 62 M N -1.218 118.353 119.600 -0.049 0.000 2.067 62 M HA -0.201 4.280 4.480 0.000 0.000 0.260 62 M C 2.143 178.475 176.300 0.054 0.000 1.069 62 M CA 1.873 57.169 55.300 -0.007 0.000 1.117 62 M CB -0.500 32.092 32.600 -0.014 0.000 1.334 62 M HN 0.144 nan 8.290 nan 0.000 0.407 63 L N 0.873 122.151 121.223 0.092 0.000 2.081 63 L HA -0.173 4.168 4.340 0.000 0.000 0.212 63 L C 2.893 179.942 176.870 0.298 0.000 1.080 63 L CA 2.137 57.130 54.840 0.255 0.000 0.754 63 L CB -2.386 39.805 42.059 0.219 0.000 0.893 63 L HN 0.411 nan 8.230 nan 0.000 0.433 64 A N -0.711 122.190 122.820 0.134 0.000 1.877 64 A HA -0.148 4.173 4.320 0.000 0.000 0.216 64 A C 2.450 180.081 177.584 0.078 0.000 1.186 64 A CA 1.861 53.955 52.037 0.095 0.000 0.620 64 A CB -0.795 18.215 19.000 0.017 0.000 0.822 64 A HN 0.227 nan 8.150 nan 0.000 0.443 65 V N -0.239 119.704 119.914 0.049 0.000 2.343 65 V HA -0.285 3.835 4.120 0.000 0.000 0.247 65 V C 2.500 178.605 176.094 0.018 0.000 1.051 65 V CA 2.175 64.492 62.300 0.029 0.000 1.036 65 V CB -1.065 30.772 31.823 0.024 0.000 0.654 65 V HN 0.781 nan 8.190 nan 0.000 0.451 66 H N -1.358 117.659 119.070 -0.089 0.000 2.357 66 H HA -0.162 4.394 4.556 0.001 0.000 0.301 66 H C 2.167 177.278 175.328 -0.362 0.000 1.082 66 H CA 2.314 58.204 56.048 -0.262 0.000 1.342 66 H CB 0.175 29.697 29.762 -0.401 0.000 1.389 66 H HN 0.519 nan 8.280 nan 0.000 0.511 67 Y N -0.120 120.151 120.300 -0.048 0.000 2.500 67 Y HA 0.093 4.644 4.550 0.000 0.000 0.284 67 Y C 2.665 178.521 175.900 -0.074 0.000 1.118 67 Y CA 0.151 58.196 58.100 -0.090 0.000 1.241 67 Y CB 0.253 38.708 38.460 -0.008 0.000 1.171 67 Y HN 0.118 nan 8.280 nan 0.000 0.540 68 Q N -0.793 119.065 119.800 0.097 0.000 2.398 68 Q HA 0.149 4.490 4.340 0.000 0.000 0.204 68 Q C 1.376 177.377 176.000 0.002 0.000 0.932 68 Q CA 0.755 56.583 55.803 0.042 0.000 0.916 68 Q CB 0.459 29.221 28.738 0.040 0.000 1.024 68 Q HN 0.668 nan 8.270 nan 0.000 0.504 69 G N 2.005 110.791 108.800 -0.023 0.000 2.194 69 G HA2 -0.276 3.685 3.960 0.000 0.000 0.236 69 G HA3 -0.276 3.685 3.960 0.000 0.000 0.236 69 G C 0.018 174.911 174.900 -0.011 0.000 0.987 69 G CA 0.505 45.584 45.100 -0.035 0.000 0.635 69 G HN 0.348 nan 8.290 nan 0.000 0.520 70 K N -1.790 118.610 120.400 0.000 0.000 2.703 70 K HA 0.734 5.054 4.320 0.000 0.000 0.285 70 K C -1.130 175.472 176.600 0.003 0.000 1.014 70 K CA -0.460 55.832 56.287 0.007 0.000 0.858 70 K CB 0.919 33.427 32.500 0.013 0.000 1.467 70 K HN 1.620 nan 8.250 nan 0.000 0.383 71 A N 2.144 124.962 122.820 -0.005 0.000 2.488 71 A HA 0.595 4.915 4.320 0.000 0.000 0.298 71 A C -0.939 176.629 177.584 -0.026 0.000 1.044 71 A CA -0.961 51.062 52.037 -0.024 0.000 0.693 71 A CB 0.788 19.758 19.000 -0.050 0.000 1.272 71 A HN 0.658 nan 8.150 nan 0.000 0.402 72 I N 2.704 123.263 120.570 -0.017 0.000 2.483 72 I HA 0.010 4.180 4.170 0.000 0.000 0.291 72 I C 1.067 177.170 176.117 -0.023 0.000 1.112 72 I CA -0.313 60.989 61.300 0.004 0.000 1.350 72 I CB 0.350 38.356 38.000 0.011 0.000 1.419 72 I HN 0.757 nan 8.210 nan 0.000 0.523 73 C N 4.489 123.767 119.300 -0.037 0.000 2.489 73 C HA 0.146 4.606 4.460 0.000 0.000 0.279 73 C C 1.333 176.395 174.990 0.119 0.000 1.266 73 C CA 0.708 59.627 59.018 -0.164 0.000 1.707 73 C CB -0.958 26.380 27.740 -0.669 0.000 2.059 73 C HN 0.936 nan 8.230 nan 0.000 0.481 74 G N -1.413 107.544 108.800 0.262 0.000 2.684 74 G HA2 0.556 4.516 3.960 0.000 0.000 0.290 74 G HA3 0.556 4.516 3.960 0.000 0.000 0.290 74 G C -1.936 172.884 174.900 -0.133 0.000 1.425 74 G CA -0.110 45.041 45.100 0.085 0.000 0.822 74 G HN -0.010 nan 8.290 nan 0.000 0.482 75 V N 0.710 120.299 119.914 -0.541 0.000 2.444 75 V HA 0.725 4.845 4.120 0.000 0.000 0.294 75 V C -0.906 174.817 176.094 -0.619 0.000 1.022 75 V CA -0.404 61.698 62.300 -0.329 0.000 0.850 75 V CB 0.682 32.413 31.823 -0.152 0.000 0.992 75 V HN 0.589 nan 8.190 nan 0.000 0.426 76 F N 0.976 121.005 119.950 0.131 0.000 2.691 76 F HA 0.664 5.192 4.527 0.000 0.000 0.334 76 F C 0.785 176.663 175.800 0.130 0.000 1.107 76 F CA -0.891 57.174 58.000 0.107 0.000 0.991 76 F CB 1.771 40.824 39.000 0.088 0.000 1.400 76 F HN 0.488 nan 8.300 nan 0.000 0.503 77 T N -0.980 113.762 114.554 0.314 0.000 2.882 77 T HA 0.496 4.846 4.350 0.000 0.000 0.287 77 T C 1.060 175.878 174.700 0.197 0.000 1.014 77 T CA -0.177 62.060 62.100 0.228 0.000 1.049 77 T CB 1.360 70.316 68.868 0.146 0.000 1.001 77 T HN 0.808 nan 8.240 nan 0.000 0.525 78 A N 1.472 124.391 122.820 0.166 0.000 1.879 78 A HA -0.288 4.033 4.320 0.000 0.000 0.222 78 A C 2.214 179.734 177.584 -0.107 0.000 1.368 78 A CA 2.566 54.551 52.037 -0.086 0.000 0.707 78 A CB -1.604 17.354 19.000 -0.071 0.000 0.846 78 A HN 1.025 nan 8.150 nan 0.000 0.468 79 E N -1.075 119.096 120.200 -0.049 0.000 2.070 79 E HA -0.151 4.199 4.350 0.000 0.000 0.197 79 E C 2.039 178.598 176.600 -0.069 0.000 1.004 79 E CA 1.529 57.894 56.400 -0.058 0.000 0.805 79 E CB -0.277 29.403 29.700 -0.034 0.000 0.744 79 E HN 0.425 nan 8.360 nan 0.000 0.451 80 V N 0.976 120.864 119.914 -0.044 0.000 2.343 80 V HA -0.283 3.838 4.120 0.000 0.000 0.247 80 V C 2.266 178.251 176.094 -0.181 0.000 1.051 80 V CA 1.802 64.038 62.300 -0.107 0.000 1.036 80 V CB -0.756 31.033 31.823 -0.057 0.000 0.654 80 V HN 0.346 nan 8.190 nan 0.000 0.451 81 A N -0.489 122.294 122.820 -0.061 0.000 1.898 81 A HA -0.224 4.096 4.320 0.000 0.000 0.216 81 A C 2.207 179.739 177.584 -0.087 0.000 1.181 81 A CA 1.778 53.801 52.037 -0.022 0.000 0.620 81 A CB -0.451 18.633 19.000 0.140 0.000 0.819 81 A HN 0.599 nan 8.150 nan 0.000 0.442 82 E N -0.784 119.346 120.200 -0.118 0.000 2.038 82 E HA -0.159 4.191 4.350 0.000 0.000 0.195 82 E C 2.124 178.657 176.600 -0.111 0.000 1.000 82 E CA 1.765 58.097 56.400 -0.114 0.000 0.803 82 E CB -0.360 29.269 29.700 -0.120 0.000 0.750 82 E HN 0.589 nan 8.360 nan 0.000 0.448 83 T N 1.491 115.970 114.554 -0.125 0.000 2.699 83 T HA -0.168 4.183 4.350 0.000 0.000 0.268 83 T C 1.701 176.296 174.700 -0.174 0.000 1.036 83 T CA 1.129 63.151 62.100 -0.131 0.000 1.147 83 T CB -0.041 68.748 68.868 -0.131 0.000 0.862 83 T HN 0.034 nan 8.240 nan 0.000 0.446 84 K N 0.721 120.979 120.400 -0.236 0.000 1.984 84 K HA 0.000 4.321 4.320 0.000 0.000 0.209 84 K C 2.447 178.912 176.600 -0.225 0.000 1.046 84 K CA 0.786 56.887 56.287 -0.310 0.000 0.934 84 K CB -1.123 31.127 32.500 -0.416 0.000 0.717 84 K HN 0.228 nan 8.250 nan 0.000 0.438 85 V N 1.977 121.822 119.914 -0.114 0.000 2.220 85 V HA -0.327 3.793 4.120 0.000 0.000 0.250 85 V C 2.550 178.593 176.094 -0.085 0.000 1.056 85 V CA 2.417 64.686 62.300 -0.053 0.000 1.016 85 V CB -0.990 30.826 31.823 -0.011 0.000 0.639 85 V HN 0.405 nan 8.190 nan 0.000 0.446 86 A N -1.425 121.343 122.820 -0.086 0.000 1.978 86 A HA -0.288 4.033 4.320 0.000 0.000 0.220 86 A C 2.198 179.724 177.584 -0.096 0.000 1.170 86 A CA 2.532 54.526 52.037 -0.071 0.000 0.636 86 A CB -0.523 18.442 19.000 -0.058 0.000 0.810 86 A HN 0.541 nan 8.150 nan 0.000 0.448 87 M N -0.965 118.534 119.600 -0.170 0.000 2.099 87 M HA -0.101 4.379 4.480 0.000 0.000 0.262 87 M C 2.016 178.052 176.300 -0.441 0.000 1.067 87 M CA 1.538 56.690 55.300 -0.246 0.000 1.124 87 M CB -0.139 32.284 32.600 -0.295 0.000 1.353 87 M HN 0.217 nan 8.290 nan 0.000 0.410 88 V N 0.852 120.437 119.914 -0.547 0.000 2.427 88 V HA -0.265 3.856 4.120 0.000 0.000 0.248 88 V C 1.961 178.006 176.094 -0.081 0.000 1.051 88 V CA 1.652 63.660 62.300 -0.487 0.000 1.048 88 V CB -0.974 30.690 31.823 -0.265 0.000 0.666 88 V HN 0.503 nan 8.190 nan 0.000 0.456 89 N N 0.417 119.092 118.700 -0.042 0.000 2.188 89 N HA -0.169 4.572 4.740 0.000 0.000 0.184 89 N C 1.873 177.419 175.510 0.059 0.000 1.018 89 N CA 1.401 54.472 53.050 0.036 0.000 0.858 89 N CB -0.189 38.309 38.487 0.018 0.000 0.989 89 N HN 0.465 nan 8.380 nan 0.000 0.426 90 K N 0.759 121.183 120.400 0.041 0.000 2.002 90 K HA -0.169 4.152 4.320 0.000 0.000 0.209 90 K C 2.087 178.780 176.600 0.155 0.000 1.048 90 K CA 1.093 57.425 56.287 0.076 0.000 0.930 90 K CB -0.666 31.874 32.500 0.067 0.000 0.714 90 K HN 0.104 nan 8.250 nan 0.000 0.438 91 Y N 0.464 120.811 120.300 0.078 0.000 2.224 91 Y HA -0.112 4.438 4.550 0.000 0.000 0.289 91 Y C 1.956 178.050 175.900 0.323 0.000 1.146 91 Y CA 1.598 59.831 58.100 0.222 0.000 1.182 91 Y CB -0.565 38.079 38.460 0.307 0.000 0.983 91 Y HN 0.200 nan 8.280 nan 0.000 0.524 92 A N 0.320 123.355 122.820 0.358 0.000 1.898 92 A HA -0.130 4.190 4.320 0.000 0.000 0.216 92 A C 2.254 179.841 177.584 0.004 0.000 1.181 92 A CA 1.395 53.607 52.037 0.292 0.000 0.620 92 A CB -0.407 18.790 19.000 0.329 0.000 0.819 92 A HN 0.307 nan 8.150 nan 0.000 0.442 93 R N 0.505 121.016 120.500 0.019 0.000 2.092 93 R HA -0.135 4.205 4.340 0.000 0.000 0.231 93 R C 2.022 178.267 176.300 -0.091 0.000 1.119 93 R CA 1.632 57.708 56.100 -0.041 0.000 0.970 93 R CB -0.837 29.458 30.300 -0.009 0.000 0.864 93 R HN 0.934 nan 8.270 nan 0.000 0.440 94 E N -0.089 120.068 120.200 -0.073 0.000 2.208 94 E HA -0.082 4.268 4.350 0.000 0.000 0.193 94 E C 0.917 177.411 176.600 -0.178 0.000 0.988 94 E CA 0.832 57.175 56.400 -0.094 0.000 0.828 94 E CB -0.254 29.424 29.700 -0.038 0.000 0.763 94 E HN 0.311 nan 8.360 nan 0.000 0.478 95 N N 1.116 119.654 118.700 -0.270 0.000 2.314 95 N HA -0.006 4.734 4.740 0.000 0.000 0.200 95 N C -0.690 174.401 175.510 -0.699 0.000 1.135 95 N CA 0.217 53.023 53.050 -0.407 0.000 0.835 95 N CB 0.297 38.558 38.487 -0.377 0.000 0.989 95 N HN 0.219 nan 8.380 nan 0.000 0.478 96 E N 0.538 120.449 120.200 -0.481 0.000 2.513 96 E HA -0.186 4.165 4.350 0.000 0.000 0.257 96 E C -0.819 175.441 176.600 -0.565 0.000 1.098 96 E CA 0.623 56.761 56.400 -0.438 0.000 0.752 96 E CB -1.298 28.188 29.700 -0.357 0.000 1.324 96 E HN 0.474 nan 8.360 nan 0.000 0.403 97 H N -0.793 118.114 119.070 -0.271 0.000 2.569 97 H HA 0.210 4.767 4.556 0.000 0.000 0.357 97 H C -1.682 173.574 175.328 -0.120 0.000 1.153 97 H CA -2.295 53.600 56.048 -0.254 0.000 1.193 97 H CB 1.383 30.836 29.762 -0.515 0.000 1.602 97 H HN -0.073 nan 8.280 nan 0.000 0.523 98 P HA 0.004 nan 4.420 nan 0.000 0.253 98 P C 0.418 177.780 177.300 0.104 0.000 1.260 98 P CA -0.266 62.876 63.100 0.070 0.000 0.800 98 P CB 0.217 31.959 31.700 0.070 0.000 1.162 99 L N 1.379 122.688 121.223 0.143 0.000 2.660 99 L HA -0.019 4.321 4.340 0.000 0.000 0.272 99 L C 0.060 177.015 176.870 0.142 0.000 1.194 99 L CA 0.512 55.456 54.840 0.172 0.000 0.945 99 L CB -0.390 41.841 42.059 0.287 0.000 1.212 99 L HN -0.054 nan 8.230 nan 0.000 0.490 100 L N 6.688 127.977 121.223 0.111 0.000 2.275 100 L HA 0.312 4.652 4.340 0.000 0.000 0.288 100 L C -0.778 176.146 176.870 0.090 0.000 1.046 100 L CA -0.173 54.720 54.840 0.088 0.000 0.805 100 L CB 1.071 43.171 42.059 0.069 0.000 1.193 100 L HN 0.826 nan 8.230 nan 0.000 0.426 101 C N 4.461 123.813 119.300 0.086 0.000 2.369 101 C HA 0.760 5.220 4.460 0.000 0.000 0.322 101 C C 0.362 175.401 174.990 0.081 0.000 1.258 101 C CA -0.098 58.976 59.018 0.094 0.000 1.487 101 C CB 1.454 29.253 27.740 0.099 0.000 2.165 101 C HN 0.991 nan 8.230 nan 0.000 0.483 102 T N 4.510 119.120 114.554 0.094 0.000 2.864 102 T HA 0.734 5.085 4.350 0.000 0.000 0.289 102 T C -1.033 173.738 174.700 0.119 0.000 1.082 102 T CA -0.393 61.760 62.100 0.089 0.000 1.009 102 T CB 1.143 70.057 68.868 0.077 0.000 1.234 102 T HN 0.692 nan 8.240 nan 0.000 0.526 103 L N 1.008 122.304 121.223 0.122 0.000 2.235 103 L HA 0.754 5.094 4.340 0.000 0.000 0.260 103 L C -1.036 175.954 176.870 0.200 0.000 1.025 103 L CA -0.874 54.079 54.840 0.188 0.000 0.836 103 L CB 1.876 44.022 42.059 0.145 0.000 1.395 103 L HN 0.896 nan 8.230 nan 0.000 0.443 104 E N 0.086 120.466 120.200 0.300 0.000 2.924 104 E HA 0.078 4.428 4.350 0.000 0.000 0.300 104 E C -1.256 175.376 176.600 0.053 0.000 1.128 104 E CA -0.538 55.985 56.400 0.205 0.000 0.603 104 E CB -0.202 29.563 29.700 0.107 0.000 1.190 104 E HN 0.575 nan 8.360 nan 0.000 0.452 105 K N 0.713 121.093 120.400 -0.034 0.000 2.788 105 K HA 0.015 4.336 4.320 0.000 0.000 0.134 105 K C 0.205 176.465 176.600 -0.566 0.000 1.291 105 K CA 1.691 57.559 56.287 -0.697 0.000 0.899 105 K CB -0.458 31.901 32.500 -0.234 0.000 0.521 105 K HN 1.067 nan 8.250 nan 0.000 1.055 106 A N -1.642 120.919 122.820 -0.433 0.000 2.489 106 A HA 0.551 4.872 4.320 0.000 0.000 0.293 106 A C -0.057 177.433 177.584 -0.156 0.000 1.004 106 A CA -0.246 51.634 52.037 -0.261 0.000 0.626 106 A CB 0.998 19.831 19.000 -0.278 0.000 1.345 106 A HN 0.878 nan 8.150 nan 0.000 0.447 107 G N -1.090 107.649 108.800 -0.102 0.000 3.829 107 G HA2 0.677 4.638 3.960 0.000 0.000 0.279 107 G HA3 0.677 4.638 3.960 0.000 0.000 0.279 107 G C 0.182 175.049 174.900 -0.054 0.000 1.008 107 G CA 1.324 46.385 45.100 -0.065 0.000 0.840 107 G HN 1.886 nan 8.290 nan 0.000 0.474 108 A N 0.000 122.781 122.820 -0.065 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 108 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486