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 2zkr_1_z DATA FIRST_RESID 11 DATA SEQUENCE VGKYGTRYGA SLRKMVKKIE ISQHAKYTCS FCGKTKMKRR AVGIWHCGSC DATA SEQUENCE MKTVAGGAWT YNTTSAVTVK SA 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 11 V HA 0.000 nan 4.120 nan 0.000 0.000 11 V C 0.000 176.186 176.094 0.153 0.000 0.000 11 V CA 0.000 62.423 62.300 0.205 0.000 0.000 11 V CB 0.000 31.938 31.823 0.192 0.000 0.000 12 G N 2.202 111.121 108.800 0.198 0.000 2.316 12 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.203 12 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.203 12 G C 0.721 175.679 174.900 0.097 0.000 0.999 12 G CA 0.876 46.051 45.100 0.126 0.000 0.649 12 G HN 1.725 nan 8.290 nan 0.000 0.489 13 K N -0.189 120.244 120.400 0.055 0.000 2.148 13 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 13 K C 1.943 178.523 176.600 -0.034 0.000 1.050 13 K CA 1.472 57.741 56.287 -0.031 0.000 0.942 13 K CB -0.340 32.088 32.500 -0.119 0.000 0.724 13 K HN 0.361 nan 8.250 nan 0.000 0.446 14 Y N 1.724 122.054 120.300 0.050 0.000 2.293 14 Y HA -0.064 4.486 4.550 -0.000 0.000 0.291 14 Y C 1.752 177.724 175.900 0.120 0.000 1.137 14 Y CA 1.268 59.430 58.100 0.104 0.000 1.202 14 Y CB -0.349 38.197 38.460 0.143 0.000 0.990 14 Y HN 0.500 nan 8.280 nan 0.000 0.537 15 G N -0.586 108.356 108.800 0.237 0.000 2.527 15 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.227 15 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.227 15 G C 0.823 175.809 174.900 0.144 0.000 1.291 15 G CA 0.120 45.311 45.100 0.151 0.000 0.904 15 G HN 0.201 nan 8.290 nan 0.000 0.577 16 T N 0.283 114.892 114.554 0.092 0.000 2.915 16 T HA 0.082 4.432 4.350 -0.000 0.000 0.269 16 T C 1.575 176.302 174.700 0.045 0.000 1.071 16 T CA 2.166 64.299 62.100 0.055 0.000 1.132 16 T CB -0.247 68.637 68.868 0.027 0.000 0.878 16 T HN 0.575 nan 8.240 nan 0.000 0.479 17 R N -1.404 119.135 120.500 0.066 0.000 2.531 17 R HA 0.404 4.744 4.340 -0.000 0.000 0.260 17 R C 0.188 176.516 176.300 0.046 0.000 1.144 17 R CA -0.290 55.793 56.100 -0.029 0.000 1.171 17 R CB 0.093 30.281 30.300 -0.187 0.000 1.199 17 R HN 0.293 nan 8.270 nan 0.000 0.594 18 Y N -1.835 118.432 120.300 -0.056 0.000 4.894 18 Y HA -0.258 4.292 4.550 0.000 0.000 0.270 18 Y C 0.455 176.267 175.900 -0.147 0.000 0.930 18 Y CA 1.344 59.363 58.100 -0.134 0.000 1.814 18 Y CB -1.716 36.549 38.460 -0.325 0.000 1.235 18 Y HN 1.022 nan 8.280 nan 0.000 0.480 19 G N -0.698 108.093 108.800 -0.016 0.000 2.712 19 G HA2 0.279 4.239 3.960 -0.000 0.000 0.686 19 G HA3 0.279 4.239 3.960 -0.000 0.000 0.686 19 G C 0.550 175.427 174.900 -0.039 0.000 1.321 19 G CA 0.017 45.101 45.100 -0.026 0.000 0.813 19 G HN 1.146 nan 8.290 nan 0.000 0.599 20 A N 0.640 123.442 122.820 -0.031 0.000 1.877 20 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 20 A C 2.843 180.404 177.584 -0.039 0.000 1.186 20 A CA 3.011 55.030 52.037 -0.030 0.000 0.620 20 A CB -0.824 18.165 19.000 -0.018 0.000 0.822 20 A HN 2.107 nan 8.150 nan 0.000 0.443 21 S N -0.732 114.945 115.700 -0.037 0.000 2.356 21 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 21 S C 1.879 176.444 174.600 -0.059 0.000 1.032 21 S CA 1.634 59.811 58.200 -0.039 0.000 1.005 21 S CB -0.440 62.742 63.200 -0.031 0.000 0.867 21 S HN 0.302 nan 8.310 nan 0.000 0.449 22 L N 1.803 122.977 121.223 -0.082 0.000 2.017 22 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 22 L C 2.621 179.386 176.870 -0.175 0.000 1.073 22 L CA 1.917 56.679 54.840 -0.131 0.000 0.745 22 L CB -0.896 41.057 42.059 -0.176 0.000 0.894 22 L HN 0.327 nan 8.230 nan 0.000 0.432 23 R N -0.006 120.372 120.500 -0.202 0.000 2.075 23 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 23 R C 2.255 178.527 176.300 -0.046 0.000 1.126 23 R CA 1.341 57.343 56.100 -0.163 0.000 0.963 23 R CB -0.045 30.184 30.300 -0.118 0.000 0.858 23 R HN 0.258 nan 8.270 nan 0.000 0.435 24 K N 0.118 120.495 120.400 -0.039 0.000 2.057 24 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 24 K C 2.162 178.758 176.600 -0.007 0.000 1.049 24 K CA 1.912 58.191 56.287 -0.013 0.000 0.931 24 K CB -0.173 32.318 32.500 -0.015 0.000 0.714 24 K HN 0.246 nan 8.250 nan 0.000 0.440 25 M N 0.755 120.340 119.600 -0.025 0.000 2.175 25 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 25 M C 1.890 178.185 176.300 -0.008 0.000 1.063 25 M CA 1.348 56.632 55.300 -0.027 0.000 1.119 25 M CB 0.130 32.700 32.600 -0.051 0.000 1.377 25 M HN -0.045 nan 8.290 nan 0.000 0.415 26 V N 0.769 120.688 119.914 0.008 0.000 2.343 26 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 26 V C 2.418 178.561 176.094 0.082 0.000 1.051 26 V CA 1.509 63.845 62.300 0.060 0.000 1.036 26 V CB -0.840 31.068 31.823 0.142 0.000 0.654 26 V HN 0.407 nan 8.190 nan 0.000 0.451 27 K N 0.479 120.922 120.400 0.072 0.000 2.026 27 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 27 K C 2.163 178.811 176.600 0.079 0.000 1.048 27 K CA 1.478 57.811 56.287 0.076 0.000 0.929 27 K CB -0.355 32.177 32.500 0.053 0.000 0.713 27 K HN 0.470 nan 8.250 nan 0.000 0.439 28 K N 0.614 121.046 120.400 0.055 0.000 2.057 28 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 28 K C 2.206 178.857 176.600 0.084 0.000 1.049 28 K CA 1.591 57.912 56.287 0.056 0.000 0.931 28 K CB -0.426 32.089 32.500 0.025 0.000 0.714 28 K HN 0.176 nan 8.250 nan 0.000 0.440 29 I N -0.012 120.596 120.570 0.064 0.000 2.226 29 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 29 I C 1.663 177.895 176.117 0.193 0.000 1.100 29 I CA 1.575 62.927 61.300 0.087 0.000 1.374 29 I CB -0.519 37.483 38.000 0.003 0.000 1.057 29 I HN 0.042 nan 8.210 nan 0.000 0.413 30 E N 0.976 121.291 120.200 0.192 0.000 2.150 30 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 30 E C 2.290 179.107 176.600 0.361 0.000 0.985 30 E CA 1.015 57.583 56.400 0.279 0.000 0.814 30 E CB -0.145 29.712 29.700 0.263 0.000 0.752 30 E HN 0.491 nan 8.360 nan 0.000 0.466 31 I N 0.918 121.633 120.570 0.242 0.000 2.179 31 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 31 I C 2.608 178.881 176.117 0.260 0.000 1.088 31 I CA 1.179 62.608 61.300 0.216 0.000 1.357 31 I CB -1.170 36.906 38.000 0.128 0.000 1.051 31 I HN 0.062 nan 8.210 nan 0.000 0.409 32 S N -0.124 115.727 115.700 0.252 0.000 2.402 32 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 32 S C 2.006 176.883 174.600 0.462 0.000 1.021 32 S CA 1.442 59.820 58.200 0.297 0.000 0.974 32 S CB -0.161 63.220 63.200 0.302 0.000 0.800 32 S HN 0.479 nan 8.310 nan 0.000 0.484 33 Q N -0.297 119.755 119.800 0.420 0.000 2.050 33 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 33 Q C 1.867 178.088 176.000 0.368 0.000 0.980 33 Q CA 1.691 57.737 55.803 0.405 0.000 0.840 33 Q CB -0.248 28.644 28.738 0.257 0.000 0.898 33 Q HN 0.701 nan 8.270 nan 0.000 0.424 34 H N -0.339 118.916 119.070 0.309 0.000 2.462 34 H HA 0.124 4.680 4.556 -0.000 0.000 0.292 34 H C 0.600 176.086 175.328 0.264 0.000 1.049 34 H CA 0.469 56.666 56.048 0.248 0.000 1.334 34 H CB -0.025 29.831 29.762 0.157 0.000 1.404 34 H HN 0.319 nan 8.280 nan 0.000 0.544 35 A N 1.765 124.801 122.820 0.360 0.000 2.448 35 A HA 0.064 4.384 4.320 -0.000 0.000 0.239 35 A C 0.508 178.189 177.584 0.162 0.000 1.080 35 A CA -0.153 51.988 52.037 0.174 0.000 0.779 35 A CB 0.308 19.307 19.000 -0.003 0.000 1.026 35 A HN 0.247 nan 8.150 nan 0.000 0.499 36 K N 0.036 120.459 120.400 0.038 0.000 2.382 36 K HA 0.280 4.600 4.320 -0.000 0.000 0.275 36 K C -1.401 175.110 176.600 -0.147 0.000 1.009 36 K CA 0.743 57.060 56.287 0.049 0.000 0.970 36 K CB 0.270 32.779 32.500 0.016 0.000 0.934 36 K HN 0.598 nan 8.250 nan 0.000 0.479 37 Y N -0.164 120.111 120.300 -0.042 0.000 2.485 37 Y HA 0.160 4.710 4.550 -0.000 0.000 0.345 37 Y C 0.464 176.260 175.900 -0.173 0.000 0.998 37 Y CA -0.686 57.327 58.100 -0.145 0.000 1.059 37 Y CB 2.251 40.549 38.460 -0.271 0.000 1.234 37 Y HN 0.431 nan 8.280 nan 0.000 0.461 38 T N 3.255 117.754 114.554 -0.090 0.000 2.743 38 T HA 0.360 4.710 4.350 -0.000 0.000 0.293 38 T C -0.072 174.499 174.700 -0.214 0.000 0.945 38 T CA -0.688 61.338 62.100 -0.123 0.000 1.030 38 T CB -0.632 68.165 68.868 -0.117 0.000 0.912 38 T HN 0.830 nan 8.240 nan 0.000 0.483 39 C N 4.459 123.655 119.300 -0.173 0.000 2.604 39 C HA 0.510 4.970 4.460 -0.000 0.000 0.396 39 C C 2.080 176.972 174.990 -0.163 0.000 1.282 39 C CA -0.341 58.545 59.018 -0.219 0.000 2.292 39 C CB -0.007 27.677 27.740 -0.094 0.000 2.633 39 C HN 0.917 nan 8.230 nan 0.000 0.620 40 S N 1.100 116.717 115.700 -0.139 0.000 2.345 40 S HA -0.094 4.376 4.470 -0.000 0.000 0.220 40 S C 1.249 175.851 174.600 0.003 0.000 1.031 40 S CA 1.608 59.787 58.200 -0.034 0.000 0.996 40 S CB -0.570 62.683 63.200 0.087 0.000 0.882 40 S HN 0.873 nan 8.310 nan 0.000 0.445 41 F N 1.251 121.180 119.950 -0.034 0.000 2.084 41 F HA -0.053 4.474 4.527 -0.000 0.000 0.296 41 F C 2.006 177.786 175.800 -0.032 0.000 1.111 41 F CA 1.018 59.005 58.000 -0.023 0.000 1.224 41 F CB -0.483 38.507 39.000 -0.017 0.000 0.991 41 F HN 0.284 nan 8.300 nan 0.000 0.471 42 C N -0.580 118.801 119.300 0.134 0.000 1.506 42 C HA 0.690 5.150 4.460 -0.000 0.000 0.237 42 C C 1.454 176.416 174.990 -0.046 0.000 3.028 42 C CA 0.256 59.295 59.018 0.035 0.000 1.867 42 C CB 0.546 28.347 27.740 0.102 0.000 2.380 42 C HN 0.601 nan 8.230 nan 0.000 0.273 43 G N 0.864 109.642 108.800 -0.036 0.000 5.364 43 G HA2 0.258 4.218 3.960 -0.000 0.000 0.220 43 G HA3 0.258 4.218 3.960 -0.000 0.000 0.220 43 G C -0.553 174.321 174.900 -0.045 0.000 0.838 43 G CA -0.239 44.826 45.100 -0.058 0.000 0.727 43 G HN 0.638 nan 8.290 nan 0.000 0.303 44 K N 0.685 121.068 120.400 -0.029 0.000 2.118 44 K HA 0.466 4.786 4.320 -0.000 0.000 0.264 44 K C 0.742 177.325 176.600 -0.028 0.000 1.000 44 K CA -0.291 55.983 56.287 -0.021 0.000 0.929 44 K CB 1.195 33.693 32.500 -0.004 0.000 1.021 44 K HN 0.108 nan 8.250 nan 0.000 0.463 45 T N -0.896 113.646 114.554 -0.020 0.000 3.419 45 T HA 0.181 4.531 4.350 -0.000 0.000 0.228 45 T C 0.506 175.219 174.700 0.021 0.000 0.939 45 T CA -0.380 61.710 62.100 -0.016 0.000 0.992 45 T CB -0.238 68.614 68.868 -0.028 0.000 1.186 45 T HN 0.418 nan 8.240 nan 0.000 0.612 46 K N 0.262 120.675 120.400 0.022 0.000 2.426 46 K HA 0.254 4.574 4.320 -0.000 0.000 0.193 46 K C 0.688 177.337 176.600 0.081 0.000 1.028 46 K CA -0.202 56.112 56.287 0.045 0.000 1.047 46 K CB 0.036 32.548 32.500 0.020 0.000 0.821 46 K HN 0.391 nan 8.250 nan 0.000 0.513 47 M N 2.043 121.695 119.600 0.088 0.000 2.217 47 M HA 0.032 4.512 4.480 -0.000 0.000 0.352 47 M C -0.818 175.663 176.300 0.302 0.000 1.376 47 M CA 0.651 56.043 55.300 0.154 0.000 1.107 47 M CB 0.365 32.979 32.600 0.023 0.000 1.723 47 M HN -0.283 nan 8.290 nan 0.000 0.461 48 K N 4.071 124.687 120.400 0.361 0.000 2.375 48 K HA 0.407 4.727 4.320 -0.000 0.000 0.249 48 K C -0.997 175.768 176.600 0.276 0.000 0.942 48 K CA -0.765 55.720 56.287 0.331 0.000 0.806 48 K CB 2.010 34.637 32.500 0.211 0.000 1.227 48 K HN 0.723 nan 8.250 nan 0.000 0.430 49 R N 2.225 122.708 120.500 -0.028 0.000 2.267 49 R HA 0.116 4.456 4.340 -0.000 0.000 0.319 49 R C 1.088 177.172 176.300 -0.361 0.000 1.067 49 R CA 0.198 55.904 56.100 -0.656 0.000 0.936 49 R CB 0.486 30.215 30.300 -0.952 0.000 1.006 49 R HN 0.613 nan 8.270 nan 0.000 0.452 50 R N 2.871 123.165 120.500 -0.342 0.000 2.075 50 R HA 0.058 4.398 4.340 -0.000 0.000 0.226 50 R C -0.130 176.025 176.300 -0.240 0.000 1.114 50 R CA 1.532 57.499 56.100 -0.222 0.000 0.972 50 R CB 0.251 30.453 30.300 -0.163 0.000 0.869 50 R HN 0.713 nan 8.270 nan 0.000 0.437 51 A N -0.848 121.780 122.820 -0.319 0.000 2.573 51 A HA 0.332 4.652 4.320 -0.000 0.000 0.310 51 A C -1.135 176.262 177.584 -0.313 0.000 1.142 51 A CA -0.251 51.635 52.037 -0.252 0.000 0.620 51 A CB 0.406 19.301 19.000 -0.176 0.000 1.382 51 A HN 0.080 nan 8.150 nan 0.000 0.545 52 V N -0.797 118.989 119.914 -0.213 0.000 2.485 52 V HA 0.501 4.621 4.120 -0.000 0.000 0.287 52 V C 1.195 177.151 176.094 -0.229 0.000 1.022 52 V CA 0.896 63.078 62.300 -0.197 0.000 1.067 52 V CB -0.215 31.544 31.823 -0.106 0.000 0.967 52 V HN 2.801 nan 8.190 nan 0.000 0.479 53 G N 4.002 112.623 108.800 -0.299 0.000 2.162 53 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 53 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 53 G C -0.074 174.629 174.900 -0.329 0.000 0.976 53 G CA 0.324 45.275 45.100 -0.249 0.000 0.655 53 G HN 0.829 nan 8.290 nan 0.000 0.533 54 I N -0.377 119.885 120.570 -0.514 0.000 2.404 54 I HA 0.621 4.791 4.170 -0.000 0.000 0.293 54 I C -0.324 175.427 176.117 -0.609 0.000 0.992 54 I CA -1.207 59.865 61.300 -0.380 0.000 1.149 54 I CB 1.110 38.965 38.000 -0.240 0.000 1.315 54 I HN 0.164 nan 8.210 nan 0.000 0.446 55 W N 5.014 126.315 121.300 0.002 0.000 2.844 55 W HA 0.498 5.158 4.660 -0.000 0.000 0.340 55 W C -0.005 176.613 176.519 0.164 0.000 1.093 55 W CA -0.373 57.025 57.345 0.089 0.000 1.212 55 W CB 1.236 30.824 29.460 0.213 0.000 1.422 55 W HN 0.414 nan 8.180 nan 0.000 0.515 56 H N 1.509 120.748 119.070 0.282 0.000 2.894 56 H HA 0.387 4.943 4.556 -0.000 0.000 0.367 56 H C -1.255 174.166 175.328 0.156 0.000 1.144 56 H CA -0.768 55.378 56.048 0.164 0.000 1.180 56 H CB 2.204 32.010 29.762 0.073 0.000 1.758 56 H HN 0.627 nan 8.280 nan 0.000 0.541 57 C N 4.045 123.037 119.300 -0.514 0.000 2.273 57 C HA 0.454 4.914 4.460 -0.000 0.000 0.328 57 C C 1.848 176.522 174.990 -0.527 0.000 1.275 57 C CA 0.419 59.236 59.018 -0.335 0.000 1.704 57 C CB -0.706 26.921 27.740 -0.187 0.000 2.326 57 C HN 0.963 nan 8.230 nan 0.000 0.517 58 G N 3.373 112.110 108.800 -0.105 0.000 2.432 58 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 58 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 58 G C 1.774 176.674 174.900 0.001 0.000 1.135 58 G CA 1.215 46.352 45.100 0.063 0.000 0.767 58 G HN 0.769 nan 8.290 nan 0.000 0.550 59 S N 0.027 115.708 115.700 -0.030 0.000 2.344 59 S HA -0.185 4.285 4.470 -0.000 0.000 0.217 59 S C 2.255 176.838 174.600 -0.028 0.000 1.033 59 S CA 2.012 60.204 58.200 -0.013 0.000 1.017 59 S CB -0.677 62.521 63.200 -0.003 0.000 0.941 59 S HN 0.834 nan 8.310 nan 0.000 0.430 60 C N 0.287 119.549 119.300 -0.064 0.000 3.104 60 C HA 0.627 5.087 4.460 -0.000 0.000 0.284 60 C C 1.050 175.970 174.990 -0.116 0.000 1.326 60 C CA -0.281 58.695 59.018 -0.070 0.000 1.725 60 C CB -1.333 26.368 27.740 -0.064 0.000 2.156 60 C HN 0.638 nan 8.230 nan 0.000 0.638 61 M N -0.428 119.049 119.600 -0.206 0.000 2.682 61 M HA -0.155 4.325 4.480 -0.000 0.000 0.196 61 M C 0.015 176.196 176.300 -0.199 0.000 0.542 61 M CA 0.857 55.992 55.300 -0.274 0.000 0.593 61 M CB -1.322 31.329 32.600 0.085 0.000 2.183 61 M HN 0.407 nan 8.290 nan 0.000 0.663 62 K N 1.995 122.280 120.400 -0.192 0.000 2.412 62 K HA 0.293 4.613 4.320 -0.000 0.000 0.281 62 K C -0.170 176.428 176.600 -0.002 0.000 1.027 62 K CA 0.595 56.836 56.287 -0.076 0.000 0.989 62 K CB 0.680 33.166 32.500 -0.023 0.000 0.935 62 K HN 0.131 nan 8.250 nan 0.000 0.475 63 T N 2.932 117.530 114.554 0.074 0.000 2.794 63 T HA 0.509 4.859 4.350 -0.000 0.000 0.280 63 T C -0.497 174.288 174.700 0.142 0.000 0.987 63 T CA -0.631 61.555 62.100 0.143 0.000 0.993 63 T CB 1.317 70.261 68.868 0.126 0.000 0.939 63 T HN 0.229 nan 8.240 nan 0.000 0.449 64 V N 1.471 121.509 119.914 0.207 0.000 3.040 64 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 64 V C -0.197 175.957 176.094 0.100 0.000 1.115 64 V CA -1.323 61.078 62.300 0.169 0.000 0.998 64 V CB 2.131 34.133 31.823 0.298 0.000 1.042 64 V HN 1.044 nan 8.190 nan 0.000 0.433 65 A N 1.077 123.891 122.820 -0.010 0.000 2.301 65 A HA 0.952 5.272 4.320 -0.000 0.000 0.312 65 A C 0.317 177.813 177.584 -0.147 0.000 1.182 65 A CA 0.409 52.419 52.037 -0.046 0.000 0.826 65 A CB 0.997 19.961 19.000 -0.060 0.000 1.134 65 A HN 1.405 nan 8.150 nan 0.000 0.501 66 G N 0.184 108.951 108.800 -0.054 0.000 2.846 66 G HA2 0.620 4.580 3.960 -0.000 0.000 0.299 66 G HA3 0.620 4.580 3.960 -0.000 0.000 0.299 66 G C 0.098 174.931 174.900 -0.112 0.000 1.242 66 G CA -0.006 44.975 45.100 -0.198 0.000 0.800 66 G HN 1.226 nan 8.290 nan 0.000 0.538 67 G N -1.129 107.550 108.800 -0.203 0.000 2.599 67 G HA2 0.558 4.518 3.960 -0.000 0.000 0.264 67 G HA3 0.558 4.518 3.960 -0.000 0.000 0.264 67 G C 1.228 175.971 174.900 -0.263 0.000 1.200 67 G CA 0.897 45.721 45.100 -0.461 0.000 0.896 67 G HN 1.259 nan 8.290 nan 0.000 0.536 68 A N -0.199 122.416 122.820 -0.342 0.000 1.855 68 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 68 A C 2.068 179.679 177.584 0.045 0.000 1.191 68 A CA 1.981 53.973 52.037 -0.075 0.000 0.613 68 A CB -0.816 18.252 19.000 0.112 0.000 0.829 68 A HN 1.029 nan 8.150 nan 0.000 0.442 69 W N -0.534 120.845 121.300 0.131 0.000 2.453 69 W HA 0.289 4.949 4.660 0.000 0.000 0.289 69 W C 0.110 176.821 176.519 0.320 0.000 1.215 69 W CA 1.225 58.671 57.345 0.169 0.000 1.297 69 W CB -0.646 28.889 29.460 0.125 0.000 1.113 69 W HN 0.096 nan 8.180 nan 0.000 0.551 70 T N -0.726 113.730 114.554 -0.165 0.000 2.883 70 T HA 0.109 4.459 4.350 -0.000 0.000 0.296 70 T C -0.440 173.998 174.700 -0.437 0.000 1.117 70 T CA -0.519 61.487 62.100 -0.157 0.000 1.006 70 T CB 2.009 70.853 68.868 -0.041 0.000 1.191 70 T HN 0.071 nan 8.240 nan 0.000 0.508 71 Y N 1.706 121.142 120.300 -1.439 0.000 2.181 71 Y HA 0.075 4.625 4.550 -0.000 0.000 0.288 71 Y C 1.039 176.532 175.900 -0.679 0.000 1.146 71 Y CA 1.349 58.425 58.100 -1.708 0.000 1.164 71 Y CB 0.331 37.801 38.460 -1.649 0.000 0.982 71 Y HN 0.512 nan 8.280 nan 0.000 0.515 72 N N 0.189 118.737 118.700 -0.253 0.000 2.284 72 N HA 0.183 4.923 4.740 -0.000 0.000 0.300 72 N C -1.187 174.245 175.510 -0.130 0.000 1.047 72 N CA 0.248 53.215 53.050 -0.139 0.000 0.821 72 N CB 1.684 40.206 38.487 0.058 0.000 1.337 72 N HN 0.219 nan 8.380 nan 0.000 0.482 73 T N -0.776 113.697 114.554 -0.134 0.000 2.952 73 T HA 0.242 4.592 4.350 -0.000 0.000 0.286 73 T C 1.687 176.406 174.700 0.032 0.000 1.024 73 T CA -0.265 61.801 62.100 -0.057 0.000 1.029 73 T CB 1.134 69.933 68.868 -0.115 0.000 1.094 73 T HN 0.557 nan 8.240 nan 0.000 0.515 74 T N -0.483 114.135 114.554 0.106 0.000 2.746 74 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 74 T C 2.054 176.788 174.700 0.057 0.000 1.039 74 T CA 1.518 63.671 62.100 0.088 0.000 1.142 74 T CB -1.073 67.862 68.868 0.112 0.000 0.866 74 T HN 0.504 nan 8.240 nan 0.000 0.444 75 S N 1.629 117.364 115.700 0.059 0.000 2.406 75 S HA 0.275 4.745 4.470 -0.000 0.000 0.228 75 S C 2.601 177.208 174.600 0.011 0.000 1.020 75 S CA 0.652 58.874 58.200 0.037 0.000 0.965 75 S CB -0.689 62.538 63.200 0.044 0.000 0.798 75 S HN 0.756 nan 8.310 nan 0.000 0.488 76 A N 1.333 124.148 122.820 -0.009 0.000 1.902 76 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 76 A C 2.303 179.876 177.584 -0.018 0.000 1.181 76 A CA 1.510 53.527 52.037 -0.034 0.000 0.623 76 A CB -0.905 18.047 19.000 -0.080 0.000 0.818 76 A HN 0.342 nan 8.150 nan 0.000 0.443 77 V N -0.807 119.104 119.914 -0.004 0.000 2.295 77 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 77 V C 2.787 178.884 176.094 0.005 0.000 1.049 77 V CA 2.510 64.812 62.300 0.004 0.000 1.024 77 V CB -1.119 30.712 31.823 0.013 0.000 0.648 77 V HN 0.685 nan 8.190 nan 0.000 0.447 78 T N 0.271 114.831 114.554 0.010 0.000 2.746 78 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 78 T C 1.917 176.621 174.700 0.006 0.000 1.039 78 T CA 2.024 64.130 62.100 0.010 0.000 1.142 78 T CB -0.249 68.628 68.868 0.015 0.000 0.866 78 T HN 0.442 nan 8.240 nan 0.000 0.444 79 V N -0.148 119.768 119.914 0.004 0.000 2.407 79 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 79 V C 2.334 178.428 176.094 -0.000 0.000 1.055 79 V CA 1.845 64.145 62.300 0.002 0.000 1.049 79 V CB -0.945 30.877 31.823 -0.002 0.000 0.662 79 V HN 0.426 nan 8.190 nan 0.000 0.455 80 K N 0.977 121.375 120.400 -0.002 0.000 2.026 80 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 80 K C 2.634 179.235 176.600 0.001 0.000 1.048 80 K CA 1.861 58.147 56.287 -0.002 0.000 0.929 80 K CB -0.514 31.985 32.500 -0.001 0.000 0.713 80 K HN 0.523 nan 8.250 nan 0.000 0.439 81 S N -0.311 115.391 115.700 0.002 0.000 2.355 81 S HA 0.006 4.476 4.470 -0.000 0.000 0.222 81 S C 0.424 175.025 174.600 0.003 0.000 1.031 81 S CA 1.003 59.205 58.200 0.003 0.000 0.993 81 S CB 0.053 63.255 63.200 0.004 0.000 0.859 81 S HN 0.414 nan 8.310 nan 0.000 0.453 82 A N 0.000 122.822 122.820 0.004 0.000 2.254 82 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 82 A CA 0.000 52.039 52.037 0.004 0.000 0.836 82 A CB 0.000 19.002 19.000 0.004 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486