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 1yjn_1_Z DATA FIRST_RESID 10 DATA SEQUENCE RSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.189 176.300 -0.184 0.000 0.000 10 R CA 0.000 56.042 56.100 -0.097 0.000 0.000 10 R CB 0.000 30.262 30.300 -0.063 0.000 0.000 11 S N 0.870 116.462 115.700 -0.181 0.000 2.575 11 S HA 0.221 4.691 4.470 -0.000 0.000 0.237 11 S C 1.149 175.654 174.600 -0.157 0.000 0.975 11 S CA 0.119 58.125 58.200 -0.323 0.000 0.960 11 S CB 1.248 64.352 63.200 -0.159 0.000 0.822 11 S HN 0.581 nan 8.310 nan 0.000 0.472 12 G N 3.245 111.992 108.800 -0.088 0.000 2.450 12 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 12 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 12 G C 1.486 176.396 174.900 0.017 0.000 1.130 12 G CA 0.702 45.794 45.100 -0.013 0.000 0.760 12 G HN 0.651 nan 8.290 nan 0.000 0.557 13 R N -0.567 119.903 120.500 -0.049 0.000 2.241 13 R HA 0.098 4.438 4.340 -0.000 0.000 0.224 13 R C 1.514 177.975 176.300 0.269 0.000 1.101 13 R CA 0.815 56.934 56.100 0.032 0.000 0.995 13 R CB -0.583 29.684 30.300 -0.055 0.000 0.870 13 R HN 0.427 nan 8.270 nan 0.000 0.463 14 F N 1.942 121.966 119.950 0.123 0.000 2.692 14 F HA 0.203 4.730 4.527 0.000 0.000 0.303 14 F C 1.767 177.634 175.800 0.113 0.000 1.114 14 F CA -0.386 57.761 58.000 0.244 0.000 1.361 14 F CB 0.213 39.427 39.000 0.356 0.000 1.063 14 F HN 0.319 nan 8.300 nan 0.000 0.550 15 G N 1.799 110.735 108.800 0.226 0.000 2.660 15 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.338 15 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.338 15 G C 0.941 175.879 174.900 0.063 0.000 1.336 15 G CA 0.439 45.599 45.100 0.099 0.000 0.990 15 G HN 0.445 nan 8.290 nan 0.000 0.537 16 A N 0.069 122.885 122.820 -0.007 0.000 2.462 16 A HA 0.540 4.860 4.320 -0.000 0.000 0.261 16 A C 1.229 178.745 177.584 -0.113 0.000 1.323 16 A CA 0.521 52.539 52.037 -0.032 0.000 0.913 16 A CB -0.027 18.954 19.000 -0.032 0.000 1.028 16 A HN 0.541 nan 8.150 nan 0.000 0.511 17 R N -2.180 118.183 120.500 -0.228 0.000 2.596 17 R HA 0.571 4.911 4.340 -0.000 0.000 0.267 17 R C -0.102 175.852 176.300 -0.578 0.000 1.026 17 R CA -0.488 55.255 56.100 -0.595 0.000 1.087 17 R CB 0.385 29.999 30.300 -1.144 0.000 1.132 17 R HN 0.408 nan 8.270 nan 0.000 0.531 18 Y N -1.107 119.148 120.300 -0.074 0.000 3.006 18 Y HA -0.341 4.209 4.550 -0.000 0.000 0.465 18 Y C 0.885 176.765 175.900 -0.033 0.000 1.308 18 Y CA 0.913 58.961 58.100 -0.087 0.000 2.396 18 Y CB -1.639 36.719 38.460 -0.170 0.000 0.909 18 Y HN 1.043 nan 8.280 nan 0.000 0.496 19 G N -0.196 108.661 108.800 0.096 0.000 2.655 19 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.680 19 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.680 19 G C 0.063 175.018 174.900 0.092 0.000 1.302 19 G CA -0.160 44.983 45.100 0.070 0.000 0.872 19 G HN 0.308 nan 8.290 nan 0.000 0.540 20 R N -0.574 119.963 120.500 0.062 0.000 2.126 20 R HA 0.003 4.343 4.340 -0.000 0.000 0.224 20 R C 2.769 179.107 176.300 0.063 0.000 1.128 20 R CA 2.095 58.230 56.100 0.059 0.000 0.895 20 R CB -1.021 29.302 30.300 0.039 0.000 0.817 20 R HN 0.448 nan 8.270 nan 0.000 0.435 21 V N 1.167 121.109 119.914 0.046 0.000 2.252 21 V HA -0.354 3.766 4.120 -0.000 0.000 0.255 21 V C 2.411 178.533 176.094 0.046 0.000 1.071 21 V CA 2.253 64.575 62.300 0.038 0.000 1.050 21 V CB -0.647 31.192 31.823 0.026 0.000 0.654 21 V HN 0.397 nan 8.190 nan 0.000 0.448 22 S N 0.027 115.762 115.700 0.058 0.000 2.398 22 S HA -0.276 4.194 4.470 -0.000 0.000 0.220 22 S C 1.960 176.624 174.600 0.107 0.000 1.038 22 S CA 2.312 60.546 58.200 0.057 0.000 1.080 22 S CB -0.457 62.780 63.200 0.060 0.000 1.039 22 S HN 0.790 nan 8.310 nan 0.000 0.419 23 R N 1.378 121.996 120.500 0.198 0.000 2.280 23 R HA 0.122 4.462 4.340 -0.000 0.000 0.207 23 R C 2.182 178.572 176.300 0.150 0.000 1.043 23 R CA 0.938 57.224 56.100 0.310 0.000 1.006 23 R CB -0.253 30.353 30.300 0.510 0.000 0.885 23 R HN 0.298 nan 8.270 nan 0.000 0.467 24 R N 1.499 122.057 120.500 0.096 0.000 2.075 24 R HA 0.016 4.356 4.340 -0.000 0.000 0.226 24 R C 1.815 178.130 176.300 0.025 0.000 1.114 24 R CA 0.973 57.104 56.100 0.051 0.000 0.972 24 R CB -0.003 30.323 30.300 0.042 0.000 0.869 24 R HN 0.228 nan 8.270 nan 0.000 0.437 25 R N 0.130 120.642 120.500 0.021 0.000 2.148 25 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 25 R C 2.240 178.520 176.300 -0.033 0.000 1.088 25 R CA 1.077 57.172 56.100 -0.009 0.000 0.985 25 R CB -0.051 30.239 30.300 -0.016 0.000 0.880 25 R HN 0.093 nan 8.270 nan 0.000 0.451 26 V N 1.022 120.932 119.914 -0.007 0.000 2.270 26 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 26 V C 2.484 178.539 176.094 -0.065 0.000 1.043 26 V CA 2.005 64.286 62.300 -0.033 0.000 1.014 26 V CB -0.779 31.077 31.823 0.056 0.000 0.645 26 V HN 0.370 nan 8.190 nan 0.000 0.447 27 A N -0.393 122.398 122.820 -0.049 0.000 1.883 27 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 27 A C 2.184 179.748 177.584 -0.032 0.000 1.186 27 A CA 2.167 54.172 52.037 -0.052 0.000 0.624 27 A CB -0.500 18.481 19.000 -0.031 0.000 0.822 27 A HN 0.644 nan 8.150 nan 0.000 0.444 28 E N -0.386 119.801 120.200 -0.022 0.000 2.006 28 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 28 E C 1.963 178.556 176.600 -0.011 0.000 0.993 28 E CA 1.345 57.739 56.400 -0.011 0.000 0.808 28 E CB -0.340 29.355 29.700 -0.008 0.000 0.764 28 E HN 0.677 nan 8.360 nan 0.000 0.449 29 I N 1.363 121.906 120.570 -0.045 0.000 2.248 29 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 29 I C 2.165 178.273 176.117 -0.015 0.000 1.107 29 I CA 1.322 62.581 61.300 -0.069 0.000 1.373 29 I CB -0.358 37.500 38.000 -0.237 0.000 1.055 29 I HN 0.145 nan 8.210 nan 0.000 0.418 30 E N -0.059 120.124 120.200 -0.028 0.000 2.170 30 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 30 E C 2.262 178.886 176.600 0.041 0.000 0.981 30 E CA 1.018 57.426 56.400 0.012 0.000 0.830 30 E CB -0.002 29.677 29.700 -0.035 0.000 0.775 30 E HN 0.335 nan 8.360 nan 0.000 0.470 31 S N 1.140 116.854 115.700 0.023 0.000 2.356 31 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 31 S C 1.995 176.633 174.600 0.063 0.000 1.032 31 S CA 1.323 59.540 58.200 0.028 0.000 1.005 31 S CB -0.051 63.156 63.200 0.013 0.000 0.867 31 S HN 0.239 nan 8.310 nan 0.000 0.449 32 E N -0.158 120.093 120.200 0.085 0.000 2.274 32 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 32 E C 1.988 178.740 176.600 0.252 0.000 0.996 32 E CA 0.712 57.193 56.400 0.135 0.000 0.840 32 E CB -0.147 29.620 29.700 0.113 0.000 0.772 32 E HN 0.652 nan 8.360 nan 0.000 0.491 33 M N 0.340 120.093 119.600 0.255 0.000 2.349 33 M HA -0.047 4.433 4.480 -0.000 0.000 0.266 33 M C 0.732 177.284 176.300 0.421 0.000 1.076 33 M CA 1.013 56.557 55.300 0.407 0.000 1.126 33 M CB 0.290 33.094 32.600 0.340 0.000 1.392 33 M HN -0.037 nan 8.290 nan 0.000 0.440 34 N N 0.830 119.659 118.700 0.214 0.000 2.373 34 N HA 0.060 4.800 4.740 -0.000 0.000 0.181 34 N C -0.345 175.160 175.510 -0.009 0.000 1.082 34 N CA 0.219 53.340 53.050 0.117 0.000 0.885 34 N CB 0.020 38.543 38.487 0.059 0.000 0.977 34 N HN 0.524 nan 8.380 nan 0.000 0.462 35 E N 1.107 121.257 120.200 -0.083 0.000 2.438 35 E HA -0.021 4.329 4.350 -0.000 0.000 0.261 35 E C -0.397 175.857 176.600 -0.576 0.000 1.103 35 E CA 0.160 56.409 56.400 -0.251 0.000 0.959 35 E CB 0.622 30.223 29.700 -0.166 0.000 0.958 35 E HN 0.070 nan 8.360 nan 0.000 0.447 36 D N 1.403 121.599 120.400 -0.340 0.000 2.425 36 D HA 0.058 4.698 4.640 -0.000 0.000 0.247 36 D C -0.485 175.609 176.300 -0.342 0.000 1.147 36 D CA 0.510 54.353 54.000 -0.261 0.000 0.879 36 D CB 0.458 41.196 40.800 -0.103 0.000 1.179 36 D HN 0.278 nan 8.370 nan 0.000 0.456 37 H N 0.331 119.437 119.070 0.060 0.000 2.489 37 H HA 0.403 4.959 4.556 0.000 0.000 0.343 37 H C -0.229 175.126 175.328 0.046 0.000 1.086 37 H CA -0.833 55.236 56.048 0.036 0.000 1.198 37 H CB 1.597 31.370 29.762 0.019 0.000 1.490 37 H HN 0.337 nan 8.280 nan 0.000 0.504 38 A N 2.430 125.330 122.820 0.132 0.000 2.484 38 A HA 0.096 4.416 4.320 -0.000 0.000 0.268 38 A C 0.870 178.492 177.584 0.064 0.000 1.114 38 A CA -0.258 51.816 52.037 0.061 0.000 0.780 38 A CB -0.605 18.406 19.000 0.018 0.000 1.061 38 A HN 0.841 nan 8.150 nan 0.000 0.505 39 C N 5.728 125.066 119.300 0.063 0.000 2.634 39 C HA 0.274 4.734 4.460 -0.000 0.000 0.418 39 C C -0.664 174.265 174.990 -0.101 0.000 1.373 39 C CA -1.121 57.926 59.018 0.049 0.000 1.756 39 C CB -0.171 27.626 27.740 0.095 0.000 2.589 39 C HN 0.788 nan 8.230 nan 0.000 0.602 40 P HA -0.073 nan 4.420 nan 0.000 0.217 40 P C 1.213 178.275 177.300 -0.396 0.000 1.150 40 P CA 1.429 64.321 63.100 -0.346 0.000 0.832 40 P CB 0.056 31.451 31.700 -0.508 0.000 0.787 41 N N -0.800 117.560 118.700 -0.566 0.000 2.013 41 N HA -0.120 4.620 4.740 -0.000 0.000 0.195 41 N C 1.262 176.638 175.510 -0.223 0.000 1.051 41 N CA 1.546 54.294 53.050 -0.503 0.000 0.851 41 N CB -0.886 37.288 38.487 -0.522 0.000 1.044 41 N HN 0.279 nan 8.380 nan 0.000 0.422 42 C N -3.688 115.541 119.300 -0.119 0.000 2.050 42 C HA 0.827 5.287 4.460 -0.000 0.000 0.222 42 C C 1.725 176.669 174.990 -0.078 0.000 2.975 42 C CA 0.019 59.001 59.018 -0.060 0.000 1.922 42 C CB 0.572 28.320 27.740 0.014 0.000 2.650 42 C HN 0.320 nan 8.230 nan 0.000 0.318 43 G N -0.490 108.263 108.800 -0.078 0.000 3.528 43 G HA2 0.328 4.288 3.960 -0.000 0.000 0.266 43 G HA3 0.328 4.288 3.960 -0.000 0.000 0.266 43 G C -0.132 174.719 174.900 -0.081 0.000 1.004 43 G CA 0.137 45.194 45.100 -0.073 0.000 0.853 43 G HN 0.666 nan 8.290 nan 0.000 0.501 44 E N 1.801 121.931 120.200 -0.116 0.000 2.366 44 E HA 0.117 4.468 4.350 -0.000 0.000 0.266 44 E C -0.091 176.483 176.600 -0.044 0.000 1.015 44 E CA -0.096 56.214 56.400 -0.151 0.000 0.906 44 E CB 0.480 29.985 29.700 -0.325 0.000 0.979 44 E HN 0.141 nan 8.360 nan 0.000 0.443 45 D N 5.499 125.877 120.400 -0.038 0.000 2.767 45 D HA 0.009 4.649 4.640 -0.000 0.000 0.231 45 D C 0.027 176.351 176.300 0.039 0.000 1.105 45 D CA 0.316 54.320 54.000 0.008 0.000 1.024 45 D CB 0.154 40.944 40.800 -0.018 0.000 1.123 45 D HN 0.236 nan 8.370 nan 0.000 0.470 46 R N 0.418 120.974 120.500 0.094 0.000 2.698 46 R HA 0.201 4.541 4.340 -0.000 0.000 0.422 46 R C -0.499 175.937 176.300 0.226 0.000 1.073 46 R CA -0.263 55.923 56.100 0.143 0.000 1.054 46 R CB 1.279 31.674 30.300 0.158 0.000 1.373 46 R HN -0.032 nan 8.270 nan 0.000 0.593 47 V N 1.573 121.655 119.914 0.281 0.000 2.407 47 V HA 0.271 4.391 4.120 -0.000 0.000 0.278 47 V C -0.098 176.265 176.094 0.448 0.000 1.037 47 V CA -0.392 62.155 62.300 0.412 0.000 0.900 47 V CB 1.636 33.760 31.823 0.501 0.000 0.983 47 V HN 0.165 nan 8.190 nan 0.000 0.459 48 D N 3.225 123.863 120.400 0.395 0.000 2.457 48 D HA 0.320 4.960 4.640 -0.000 0.000 0.240 48 D C -0.242 176.187 176.300 0.215 0.000 1.041 48 D CA -0.725 53.469 54.000 0.323 0.000 0.861 48 D CB 2.296 43.193 40.800 0.163 0.000 1.394 48 D HN 0.355 nan 8.370 nan 0.000 0.473 49 R N 1.743 122.245 120.500 0.002 0.000 2.288 49 R HA 0.013 4.353 4.340 -0.000 0.000 0.330 49 R C 0.807 176.871 176.300 -0.394 0.000 1.069 49 R CA -0.099 55.622 56.100 -0.632 0.000 0.941 49 R CB 0.417 30.241 30.300 -0.793 0.000 0.998 49 R HN 0.317 nan 8.270 nan 0.000 0.452 50 Q N 2.180 121.733 119.800 -0.412 0.000 2.245 50 Q HA 0.116 4.456 4.340 -0.000 0.000 0.201 50 Q C 0.728 176.570 176.000 -0.264 0.000 0.955 50 Q CA 1.130 56.781 55.803 -0.254 0.000 0.870 50 Q CB 0.838 29.456 28.738 -0.200 0.000 0.945 50 Q HN 0.892 nan 8.270 nan 0.000 0.461 51 G N -0.958 107.614 108.800 -0.379 0.000 2.500 51 G HA2 0.126 4.086 3.960 -0.000 0.000 0.299 51 G HA3 0.126 4.086 3.960 -0.000 0.000 0.299 51 G C -1.260 173.409 174.900 -0.384 0.000 1.242 51 G CA -0.657 44.263 45.100 -0.300 0.000 0.859 51 G HN -0.119 nan 8.290 nan 0.000 0.481 52 T N 1.423 115.806 114.554 -0.284 0.000 2.840 52 T HA 0.431 4.781 4.350 -0.000 0.000 0.276 52 T C 1.416 175.926 174.700 -0.315 0.000 0.912 52 T CA 1.676 63.596 62.100 -0.301 0.000 1.116 52 T CB 0.011 68.758 68.868 -0.202 0.000 0.895 52 T HN 2.192 nan 8.240 nan 0.000 0.570 53 G N 3.593 112.149 108.800 -0.407 0.000 2.176 53 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 53 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 53 G C 0.149 174.830 174.900 -0.366 0.000 0.979 53 G CA -0.509 44.432 45.100 -0.266 0.000 0.641 53 G HN 0.687 nan 8.290 nan 0.000 0.530 54 I N 0.383 120.605 120.570 -0.580 0.000 2.321 54 I HA 0.520 4.690 4.170 -0.000 0.000 0.291 54 I C -0.088 175.547 176.117 -0.802 0.000 0.998 54 I CA -0.809 60.185 61.300 -0.510 0.000 1.227 54 I CB 0.593 38.398 38.000 -0.326 0.000 1.368 54 I HN 0.110 nan 8.210 nan 0.000 0.466 55 W N 5.319 126.332 121.300 -0.478 0.000 2.689 55 W HA 0.652 5.312 4.660 -0.000 0.000 0.340 55 W C -0.264 176.050 176.519 -0.341 0.000 1.060 55 W CA -0.543 56.495 57.345 -0.511 0.000 1.218 55 W CB 1.289 30.184 29.460 -0.941 0.000 1.410 55 W HN 0.335 nan 8.180 nan 0.000 0.528 56 Q N 1.943 121.842 119.800 0.166 0.000 2.309 56 Q HA 0.422 4.762 4.340 -0.000 0.000 0.273 56 Q C -1.409 174.782 176.000 0.317 0.000 1.040 56 Q CA -0.714 55.231 55.803 0.235 0.000 0.834 56 Q CB 2.161 30.958 28.738 0.098 0.000 1.345 56 Q HN 0.719 nan 8.270 nan 0.000 0.414 57 C N 3.411 122.937 119.300 0.377 0.000 2.464 57 C HA 0.330 4.790 4.460 -0.000 0.000 0.370 57 C C 1.801 176.938 174.990 0.245 0.000 1.267 57 C CA 0.420 59.639 59.018 0.334 0.000 1.781 57 C CB -0.463 27.497 27.740 0.366 0.000 2.431 57 C HN 0.973 nan 8.230 nan 0.000 0.556 58 S N 4.820 120.647 115.700 0.213 0.000 2.399 58 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 58 S C 1.480 176.186 174.600 0.177 0.000 1.022 58 S CA 1.306 59.604 58.200 0.163 0.000 0.983 58 S CB -0.615 62.669 63.200 0.140 0.000 0.803 58 S HN 0.957 nan 8.310 nan 0.000 0.480 59 Y N 2.670 123.021 120.300 0.085 0.000 2.118 59 Y HA -0.187 4.363 4.550 -0.000 0.000 0.260 59 Y C 2.926 178.865 175.900 0.065 0.000 1.087 59 Y CA 1.548 59.686 58.100 0.064 0.000 1.075 59 Y CB -1.138 37.355 38.460 0.055 0.000 0.995 59 Y HN 0.518 nan 8.280 nan 0.000 0.475 60 C N -0.075 119.233 119.300 0.013 0.000 2.562 60 C HA 0.181 4.641 4.460 -0.000 0.000 0.266 60 C C 0.780 175.797 174.990 0.046 0.000 1.382 60 C CA 0.337 59.308 59.018 -0.079 0.000 1.742 60 C CB -0.983 26.784 27.740 0.044 0.000 1.812 60 C HN 0.742 nan 8.230 nan 0.000 0.559 61 D N -2.631 117.841 120.400 0.121 0.000 2.876 61 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 61 D C -0.019 176.408 176.300 0.213 0.000 1.014 61 D CA 1.305 55.387 54.000 0.136 0.000 1.012 61 D CB -2.012 38.831 40.800 0.071 0.000 1.080 61 D HN 0.711 nan 8.370 nan 0.000 0.438 62 Y N 2.050 122.421 120.300 0.118 0.000 2.895 62 Y HA 0.027 4.577 4.550 0.000 0.000 0.334 62 Y C 0.667 176.728 175.900 0.269 0.000 1.261 62 Y CA 0.714 58.904 58.100 0.150 0.000 1.560 62 Y CB 0.409 38.928 38.460 0.098 0.000 1.253 62 Y HN -0.096 nan 8.280 nan 0.000 0.582 63 K N 7.937 128.246 120.400 -0.151 0.000 2.502 63 K HA 0.464 4.784 4.320 -0.000 0.000 0.254 63 K C -1.592 174.890 176.600 -0.198 0.000 0.947 63 K CA -0.545 55.698 56.287 -0.073 0.000 0.834 63 K CB 0.654 33.126 32.500 -0.047 0.000 1.112 63 K HN 0.606 nan 8.250 nan 0.000 0.427 64 F N -0.660 119.091 119.950 -0.331 0.000 2.726 64 F HA 0.552 5.079 4.527 0.000 0.000 0.324 64 F C -0.261 175.548 175.800 0.016 0.000 1.140 64 F CA -1.161 56.690 58.000 -0.249 0.000 0.964 64 F CB 0.941 39.728 39.000 -0.354 0.000 1.399 64 F HN 0.335 nan 8.300 nan 0.000 0.491 65 T N -1.044 113.528 114.554 0.031 0.000 2.918 65 T HA 0.824 5.174 4.350 -0.000 0.000 0.283 65 T C -0.190 174.547 174.700 0.062 0.000 1.001 65 T CA 0.044 62.157 62.100 0.023 0.000 1.041 65 T CB 1.152 70.056 68.868 0.060 0.000 1.028 65 T HN 1.629 nan 8.240 nan 0.000 0.511 66 G N -0.469 108.417 108.800 0.144 0.000 2.451 66 G HA2 0.574 4.534 3.960 -0.000 0.000 0.292 66 G HA3 0.574 4.534 3.960 -0.000 0.000 0.292 66 G C -0.048 174.979 174.900 0.211 0.000 1.427 66 G CA -0.453 44.692 45.100 0.075 0.000 0.792 66 G HN 0.974 nan 8.290 nan 0.000 0.498 67 G N -0.362 108.494 108.800 0.092 0.000 2.760 67 G HA2 0.361 4.321 3.960 -0.000 0.000 0.236 67 G HA3 0.361 4.321 3.960 -0.000 0.000 0.236 67 G C 1.340 176.321 174.900 0.135 0.000 1.243 67 G CA 0.770 45.924 45.100 0.090 0.000 0.850 67 G HN 1.048 nan 8.290 nan 0.000 0.595 68 S N 0.066 115.685 115.700 -0.136 0.000 2.383 68 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 68 S C 1.474 175.686 174.600 -0.648 0.000 1.030 68 S CA 1.909 59.775 58.200 -0.556 0.000 1.002 68 S CB -0.275 62.307 63.200 -1.030 0.000 0.829 68 S HN 0.669 nan 8.310 nan 0.000 0.467 69 Y N -0.102 120.347 120.300 0.249 0.000 2.423 69 Y HA 0.408 4.958 4.550 -0.000 0.000 0.257 69 Y C 0.359 176.534 175.900 0.457 0.000 1.087 69 Y CA -0.521 57.765 58.100 0.310 0.000 1.258 69 Y CB 0.442 38.994 38.460 0.154 0.000 1.237 69 Y HN -0.088 nan 8.280 nan 0.000 0.517 70 K N 2.379 122.985 120.400 0.343 0.000 2.207 70 K HA 0.253 4.573 4.320 -0.000 0.000 0.255 70 K C -2.132 174.083 176.600 -0.642 0.000 0.941 70 K CA -2.065 54.144 56.287 -0.130 0.000 0.825 70 K CB 1.752 34.203 32.500 -0.081 0.000 1.119 70 K HN -0.231 nan 8.250 nan 0.000 0.430 71 P HA -0.127 nan 4.420 nan 0.000 0.221 71 P C -0.607 176.271 177.300 -0.703 0.000 1.150 71 P CA 1.197 63.153 63.100 -1.906 0.000 0.800 71 P CB 0.505 31.290 31.700 -1.524 0.000 0.787 72 E N -0.430 119.512 120.200 -0.428 0.000 2.266 72 E HA 0.395 4.745 4.350 -0.000 0.000 0.268 72 E C -0.370 176.162 176.600 -0.114 0.000 0.879 72 E CA -0.679 55.613 56.400 -0.179 0.000 0.762 72 E CB 2.005 31.631 29.700 -0.122 0.000 1.199 72 E HN -0.058 nan 8.360 nan 0.000 0.422 73 T N -0.942 113.581 114.554 -0.051 0.000 2.863 73 T HA 0.331 4.681 4.350 -0.000 0.000 0.285 73 T C -2.291 172.403 174.700 -0.009 0.000 1.009 73 T CA -2.376 59.713 62.100 -0.018 0.000 0.989 73 T CB 1.813 70.683 68.868 0.003 0.000 1.004 73 T HN 0.008 nan 8.240 nan 0.000 0.455 74 P HA -0.085 nan 4.420 nan 0.000 0.218 74 P C 1.738 179.040 177.300 0.004 0.000 1.152 74 P CA 1.572 64.673 63.100 0.001 0.000 0.857 74 P CB -0.233 31.471 31.700 0.007 0.000 0.787 75 G N -1.073 107.731 108.800 0.008 0.000 2.421 75 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 75 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 75 G C 1.707 176.612 174.900 0.008 0.000 1.143 75 G CA 0.757 45.862 45.100 0.009 0.000 0.784 75 G HN 0.377 nan 8.290 nan 0.000 0.541 76 G N 0.735 109.540 108.800 0.007 0.000 2.421 76 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 76 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 76 G C 1.712 176.616 174.900 0.007 0.000 1.143 76 G CA 0.613 45.719 45.100 0.010 0.000 0.784 76 G HN 0.460 nan 8.290 nan 0.000 0.541 77 K N 0.194 120.594 120.400 0.000 0.000 2.365 77 K HA 0.015 4.335 4.320 -0.000 0.000 0.199 77 K C 2.431 179.031 176.600 -0.000 0.000 1.045 77 K CA 1.053 57.338 56.287 -0.003 0.000 0.962 77 K CB 0.003 32.498 32.500 -0.008 0.000 0.759 77 K HN 0.170 nan 8.250 nan 0.000 0.469 78 T N 0.885 115.440 114.554 0.002 0.000 2.851 78 T HA -0.073 4.277 4.350 -0.000 0.000 0.262 78 T C 2.031 176.734 174.700 0.004 0.000 1.043 78 T CA 0.897 62.998 62.100 0.003 0.000 1.140 78 T CB -0.109 68.762 68.868 0.005 0.000 0.872 78 T HN -0.068 nan 8.240 nan 0.000 0.446 79 V N 1.998 121.916 119.914 0.007 0.000 2.278 79 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 79 V C 2.528 178.626 176.094 0.007 0.000 1.062 79 V CA 1.830 64.135 62.300 0.009 0.000 1.038 79 V CB -0.767 31.064 31.823 0.014 0.000 0.646 79 V HN 0.401 nan 8.190 nan 0.000 0.447 80 R N -0.310 120.193 120.500 0.005 0.000 2.154 80 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 80 R C 2.332 178.632 176.300 -0.000 0.000 1.121 80 R CA 2.163 58.264 56.100 0.001 0.000 0.915 80 R CB -0.560 29.738 30.300 -0.003 0.000 0.856 80 R HN 0.487 nan 8.270 nan 0.000 0.431 81 R N 0.809 121.308 120.500 -0.001 0.000 2.699 81 R HA -0.230 4.110 4.340 -0.000 0.000 0.182 81 R C 1.422 177.722 176.300 -0.000 0.000 0.832 81 R CA 1.746 57.846 56.100 -0.001 0.000 0.686 81 R CB -1.358 28.941 30.300 -0.000 0.000 0.694 81 R HN 0.435 nan 8.270 nan 0.000 0.430 82 S N 0.000 115.701 115.700 0.001 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.201 58.200 0.001 0.000 1.107 82 S CB 0.000 63.202 63.200 0.003 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517