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 2alg_1_B DATA FIRST_RESID 0 DATA SEQUENCE MITcGQVSSS LAPcIPYVRG GGAVPPAccN GIRNVNNLAR TTPDRQAAcN DATA SEQUENCE cLKQLSASVP GVNPNNAAAL PGKcGVSIPY KISASTNcAT VK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.302 176.300 0.003 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 1 I N 1.076 121.646 120.570 0.000 0.000 2.842 1 I HA 0.725 4.896 4.170 0.000 0.000 0.297 1 I C -1.395 174.720 176.117 -0.003 0.000 1.380 1 I CA -0.014 61.287 61.300 0.002 0.000 1.018 1 I CB 2.583 40.587 38.000 0.006 0.000 1.311 1 I HN 1.030 nan 8.210 nan 0.000 0.439 2 T N 1.568 116.121 114.554 -0.001 0.000 2.924 2 T HA 0.327 4.677 4.350 0.000 0.000 0.291 2 T C 0.872 175.571 174.700 -0.002 0.000 1.045 2 T CA -0.618 61.480 62.100 -0.004 0.000 1.015 2 T CB 1.470 70.337 68.868 -0.002 0.000 1.103 2 T HN 0.719 nan 8.240 nan 0.000 0.496 3 c N 1.312 119.909 118.600 -0.005 0.000 2.413 3 c HA 0.090 4.660 4.570 0.000 0.000 0.277 3 c C 3.073 177.165 174.090 0.003 0.000 1.265 3 c CA 1.329 57.657 56.329 -0.002 0.000 1.752 3 c CB -1.686 40.821 42.510 -0.005 0.000 1.998 3 c HN 1.089 nan 8.230 nan 0.000 0.489 4 G N -0.382 108.420 108.800 0.003 0.000 2.422 4 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 4 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 4 G C 1.574 176.478 174.900 0.007 0.000 1.146 4 G CA 0.623 45.726 45.100 0.004 0.000 0.769 4 G HN 0.703 nan 8.290 nan 0.000 0.547 5 Q N -0.295 119.509 119.800 0.007 0.000 2.119 5 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 5 Q C 2.826 178.834 176.000 0.013 0.000 0.972 5 Q CA 1.086 56.894 55.803 0.009 0.000 0.847 5 Q CB -0.157 28.586 28.738 0.008 0.000 0.903 5 Q HN 0.403 nan 8.270 nan 0.000 0.433 6 V N 1.085 121.008 119.914 0.015 0.000 2.270 6 V HA -0.260 3.860 4.120 0.000 0.000 0.245 6 V C 2.496 178.603 176.094 0.021 0.000 1.043 6 V CA 2.063 64.376 62.300 0.022 0.000 1.014 6 V CB -0.720 31.117 31.823 0.023 0.000 0.645 6 V HN 0.477 nan 8.190 nan 0.000 0.447 7 S N -0.367 115.343 115.700 0.017 0.000 2.368 7 S HA -0.192 4.278 4.470 0.000 0.000 0.224 7 S C 2.070 176.679 174.600 0.015 0.000 1.029 7 S CA 1.711 59.921 58.200 0.017 0.000 0.988 7 S CB -0.614 62.594 63.200 0.013 0.000 0.838 7 S HN 0.474 nan 8.310 nan 0.000 0.462 8 S N 1.984 117.691 115.700 0.012 0.000 2.368 8 S HA -0.052 4.418 4.470 0.000 0.000 0.225 8 S C 2.235 176.842 174.600 0.012 0.000 1.030 8 S CA 1.381 59.587 58.200 0.011 0.000 0.999 8 S CB -0.616 62.590 63.200 0.009 0.000 0.844 8 S HN 0.651 nan 8.310 nan 0.000 0.459 9 S N 1.326 117.034 115.700 0.013 0.000 2.368 9 S HA 0.115 4.585 4.470 0.000 0.000 0.224 9 S C 1.464 176.072 174.600 0.013 0.000 1.029 9 S CA 0.844 59.051 58.200 0.012 0.000 0.988 9 S CB -0.207 63.002 63.200 0.014 0.000 0.838 9 S HN 0.387 nan 8.310 nan 0.000 0.462 10 L N 0.963 122.197 121.223 0.018 0.000 2.628 10 L HA 0.276 4.616 4.340 0.000 0.000 0.229 10 L C 2.191 179.075 176.870 0.024 0.000 1.137 10 L CA 0.015 54.868 54.840 0.021 0.000 0.909 10 L CB -0.424 41.653 42.059 0.029 0.000 1.137 10 L HN 0.248 nan 8.230 nan 0.000 0.470 11 A N 1.262 124.095 122.820 0.020 0.000 1.978 11 A HA -0.106 4.214 4.320 0.000 0.000 0.220 11 A C -0.217 177.381 177.584 0.025 0.000 1.170 11 A CA 1.430 53.480 52.037 0.021 0.000 0.636 11 A CB -1.369 17.641 19.000 0.017 0.000 0.810 11 A HN 0.287 nan 8.150 nan 0.000 0.448 12 P HA 0.005 nan 4.420 nan 0.000 0.234 12 P C 0.828 178.151 177.300 0.039 0.000 1.167 12 P CA 0.589 63.704 63.100 0.025 0.000 0.763 12 P CB -0.222 31.487 31.700 0.015 0.000 0.835 13 c N -1.395 117.231 118.600 0.044 0.000 2.562 13 c HA 0.085 4.655 4.570 0.000 0.000 0.266 13 c C 2.404 176.554 174.090 0.101 0.000 1.382 13 c CA -0.108 56.264 56.329 0.072 0.000 1.742 13 c CB -1.509 41.034 42.510 0.055 0.000 1.812 13 c HN 0.195 nan 8.230 nan 0.000 0.559 14 I N 2.403 123.013 120.570 0.067 0.000 2.151 14 I HA -0.126 4.044 4.170 0.000 0.000 0.243 14 I C -0.118 176.033 176.117 0.057 0.000 1.080 14 I CA 1.844 63.177 61.300 0.056 0.000 1.339 14 I CB -2.310 35.711 38.000 0.035 0.000 1.039 14 I HN 0.185 nan 8.210 nan 0.000 0.409 15 P HA -0.200 nan 4.420 nan 0.000 0.217 15 P C 1.892 179.221 177.300 0.049 0.000 1.150 15 P CA 1.372 64.501 63.100 0.048 0.000 0.832 15 P CB -0.180 31.553 31.700 0.054 0.000 0.787 16 Y N 0.754 121.056 120.300 0.002 0.000 2.200 16 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 16 Y C 1.999 177.900 175.900 0.002 0.000 1.137 16 Y CA 1.254 59.355 58.100 0.002 0.000 1.163 16 Y CB -0.816 37.645 38.460 0.001 0.000 0.988 16 Y HN -0.216 nan 8.280 nan 0.000 0.518 17 V N -1.531 118.443 119.914 0.101 0.000 2.913 17 V HA -0.136 3.985 4.120 0.000 0.000 0.260 17 V C 1.961 178.025 176.094 -0.050 0.000 1.098 17 V CA 1.805 64.126 62.300 0.036 0.000 1.121 17 V CB -0.598 31.275 31.823 0.083 0.000 0.714 17 V HN 0.303 nan 8.190 nan 0.000 0.487 18 R N 0.574 121.040 120.500 -0.056 0.000 2.189 18 R HA 0.295 4.635 4.340 0.000 0.000 0.203 18 R C 2.005 178.248 176.300 -0.095 0.000 1.012 18 R CA 0.869 56.934 56.100 -0.058 0.000 1.015 18 R CB 0.162 30.446 30.300 -0.028 0.000 0.938 18 R HN 0.611 nan 8.270 nan 0.000 0.472 19 G N -1.027 107.683 108.800 -0.150 0.000 3.738 19 G HA2 0.334 4.294 3.960 0.000 0.000 0.241 19 G HA3 0.334 4.294 3.960 0.000 0.000 0.241 19 G C 0.504 175.246 174.900 -0.264 0.000 1.068 19 G CA 0.222 45.227 45.100 -0.158 0.000 0.899 19 G HN 0.475 nan 8.290 nan 0.000 0.519 20 G N 0.150 108.633 108.800 -0.528 0.000 2.528 20 G HA2 0.288 4.248 3.960 0.000 0.000 0.262 20 G HA3 0.288 4.248 3.960 0.000 0.000 0.262 20 G C 1.259 175.917 174.900 -0.402 0.000 1.200 20 G CA 1.173 45.727 45.100 -0.911 0.000 0.951 20 G HN 2.212 nan 8.290 nan 0.000 0.566 21 G N -0.674 108.047 108.800 -0.132 0.000 2.554 21 G HA2 0.318 4.278 3.960 0.000 0.000 0.253 21 G HA3 0.318 4.278 3.960 0.000 0.000 0.253 21 G C 1.003 176.028 174.900 0.209 0.000 1.172 21 G CA 2.102 47.231 45.100 0.048 0.000 0.950 21 G HN 2.707 nan 8.290 nan 0.000 0.557 22 A N -0.191 122.734 122.820 0.175 0.000 2.440 22 A HA 0.572 4.892 4.320 0.000 0.000 0.251 22 A C 0.537 178.231 177.584 0.183 0.000 1.089 22 A CA 0.557 52.685 52.037 0.151 0.000 0.779 22 A CB 0.731 19.782 19.000 0.085 0.000 1.022 22 A HN 1.700 nan 8.150 nan 0.000 0.492 23 V N 6.418 126.355 119.914 0.039 0.000 2.372 23 V HA 0.223 4.344 4.120 0.000 0.000 0.261 23 V C -1.662 174.387 176.094 -0.075 0.000 1.055 23 V CA -0.932 61.281 62.300 -0.144 0.000 0.930 23 V CB 0.412 32.129 31.823 -0.176 0.000 1.031 23 V HN 0.867 nan 8.190 nan 0.000 0.479 24 P HA 0.283 nan 4.420 nan 0.000 0.281 24 P C -2.407 174.868 177.300 -0.042 0.000 1.252 24 P CA -1.727 61.358 63.100 -0.025 0.000 0.778 24 P CB 1.346 33.051 31.700 0.008 0.000 0.895 25 P HA -0.186 nan 4.420 nan 0.000 0.215 25 P C 1.531 178.817 177.300 -0.024 0.000 1.157 25 P CA 1.954 65.038 63.100 -0.027 0.000 0.868 25 P CB -0.257 31.434 31.700 -0.016 0.000 0.788 26 A N -0.997 121.815 122.820 -0.014 0.000 1.933 26 A HA -0.254 4.066 4.320 0.000 0.000 0.218 26 A C 2.476 180.052 177.584 -0.013 0.000 1.175 26 A CA 1.852 53.883 52.037 -0.010 0.000 0.628 26 A CB -1.875 17.124 19.000 -0.002 0.000 0.814 26 A HN 0.358 nan 8.150 nan 0.000 0.444 27 c N -1.183 117.405 118.600 -0.019 0.000 2.446 27 c HA -0.124 4.447 4.570 0.000 0.000 0.277 27 c C 2.818 176.884 174.090 -0.041 0.000 1.275 27 c CA 1.217 57.532 56.329 -0.025 0.000 1.727 27 c CB -1.747 40.743 42.510 -0.033 0.000 2.010 27 c HN 0.671 nan 8.230 nan 0.000 0.486 28 c N 0.976 119.542 118.600 -0.056 0.000 2.422 28 c HA -0.056 4.514 4.570 0.000 0.000 0.279 28 c C 2.605 176.672 174.090 -0.038 0.000 1.305 28 c CA 1.720 58.013 56.329 -0.060 0.000 1.757 28 c CB -1.902 40.567 42.510 -0.068 0.000 1.962 28 c HN 0.824 nan 8.230 nan 0.000 0.499 29 N N 1.082 119.765 118.700 -0.027 0.000 2.188 29 N HA -0.039 4.701 4.740 0.000 0.000 0.184 29 N C 1.853 177.356 175.510 -0.012 0.000 1.018 29 N CA 1.810 54.849 53.050 -0.018 0.000 0.858 29 N CB -0.525 37.954 38.487 -0.013 0.000 0.989 29 N HN 0.450 nan 8.380 nan 0.000 0.426 30 G N 0.625 109.419 108.800 -0.010 0.000 2.418 30 G HA2 -0.151 3.810 3.960 0.000 0.000 0.217 30 G HA3 -0.151 3.810 3.960 0.000 0.000 0.217 30 G C 1.665 176.565 174.900 -0.000 0.000 1.158 30 G CA 0.663 45.762 45.100 -0.002 0.000 0.771 30 G HN 0.368 nan 8.290 nan 0.000 0.545 31 I N 0.193 120.756 120.570 -0.010 0.000 2.286 31 I HA -0.144 4.026 4.170 0.000 0.000 0.248 31 I C 2.824 178.934 176.117 -0.012 0.000 1.115 31 I CA 1.104 62.397 61.300 -0.012 0.000 1.392 31 I CB -0.194 37.785 38.000 -0.035 0.000 1.065 31 I HN 0.127 nan 8.210 nan 0.000 0.418 32 R N 1.238 121.727 120.500 -0.017 0.000 2.073 32 R HA -0.238 4.102 4.340 0.000 0.000 0.234 32 R C 2.125 178.424 176.300 -0.002 0.000 1.134 32 R CA 2.265 58.357 56.100 -0.014 0.000 0.952 32 R CB -0.402 29.888 30.300 -0.016 0.000 0.850 32 R HN 0.286 nan 8.270 nan 0.000 0.433 33 N N 0.109 118.810 118.700 0.001 0.000 2.104 33 N HA -0.143 4.597 4.740 0.000 0.000 0.190 33 N C 1.722 177.242 175.510 0.018 0.000 1.024 33 N CA 1.735 54.790 53.050 0.008 0.000 0.853 33 N CB -0.157 38.334 38.487 0.007 0.000 1.008 33 N HN 0.081 nan 8.380 nan 0.000 0.424 34 V N 0.900 120.829 119.914 0.025 0.000 2.343 34 V HA -0.198 3.922 4.120 0.000 0.000 0.247 34 V C 2.288 178.418 176.094 0.060 0.000 1.051 34 V CA 1.835 64.163 62.300 0.047 0.000 1.036 34 V CB -0.815 31.047 31.823 0.065 0.000 0.654 34 V HN 0.519 nan 8.190 nan 0.000 0.451 35 N N 0.189 118.914 118.700 0.041 0.000 2.106 35 N HA -0.223 4.517 4.740 0.000 0.000 0.188 35 N C 1.941 177.470 175.510 0.032 0.000 1.029 35 N CA 1.477 54.549 53.050 0.037 0.000 0.848 35 N CB -0.157 38.328 38.487 -0.003 0.000 1.007 35 N HN 0.579 nan 8.380 nan 0.000 0.423 36 N N 0.780 119.492 118.700 0.019 0.000 2.188 36 N HA -0.106 4.635 4.740 0.000 0.000 0.184 36 N C 1.841 177.362 175.510 0.020 0.000 1.018 36 N CA 0.528 53.587 53.050 0.015 0.000 0.858 36 N CB 0.064 38.556 38.487 0.008 0.000 0.989 36 N HN 0.281 nan 8.380 nan 0.000 0.426 37 L N 0.460 121.697 121.223 0.024 0.000 2.313 37 L HA 0.084 4.425 4.340 0.000 0.000 0.214 37 L C 0.882 177.768 176.870 0.026 0.000 1.119 37 L CA 0.036 54.889 54.840 0.022 0.000 0.809 37 L CB -0.101 41.970 42.059 0.020 0.000 0.933 37 L HN 0.092 nan 8.230 nan 0.000 0.449 38 A N -0.010 122.835 122.820 0.041 0.000 2.621 38 A HA 0.343 4.663 4.320 0.000 0.000 0.329 38 A C 0.752 178.364 177.584 0.047 0.000 1.458 38 A CA -0.509 51.556 52.037 0.046 0.000 1.052 38 A CB 0.071 19.117 19.000 0.077 0.000 1.142 38 A HN 0.072 nan 8.150 nan 0.000 0.523 39 R N 0.802 121.320 120.500 0.030 0.000 2.072 39 R HA 0.062 4.402 4.340 0.000 0.000 0.214 39 R C 1.392 177.706 176.300 0.024 0.000 1.168 39 R CA 1.509 57.625 56.100 0.026 0.000 1.020 39 R CB -1.338 28.972 30.300 0.017 0.000 0.914 39 R HN 0.742 nan 8.270 nan 0.000 0.449 40 T N -0.828 113.736 114.554 0.016 0.000 2.680 40 T HA 0.011 4.361 4.350 0.000 0.000 0.314 40 T C 1.334 176.041 174.700 0.012 0.000 1.045 40 T CA 0.232 62.339 62.100 0.012 0.000 1.025 40 T CB 0.712 69.583 68.868 0.005 0.000 1.000 40 T HN 0.068 nan 8.240 nan 0.000 0.535 41 T N 2.232 116.791 114.554 0.008 0.000 2.737 41 T HA 0.034 4.384 4.350 0.000 0.000 0.265 41 T C -0.613 174.081 174.700 -0.010 0.000 1.038 41 T CA 1.353 63.456 62.100 0.004 0.000 1.144 41 T CB -1.096 67.774 68.868 0.003 0.000 0.866 41 T HN 0.671 nan 8.240 nan 0.000 0.434 42 P HA -0.040 nan 4.420 nan 0.000 0.220 42 P C 0.721 178.003 177.300 -0.030 0.000 1.148 42 P CA 1.061 64.148 63.100 -0.022 0.000 0.803 42 P CB 0.008 31.699 31.700 -0.015 0.000 0.782 43 D N 0.149 120.538 120.400 -0.018 0.000 2.103 43 D HA -0.074 4.567 4.640 0.000 0.000 0.199 43 D C 2.219 178.497 176.300 -0.037 0.000 0.978 43 D CA 0.945 54.934 54.000 -0.018 0.000 0.829 43 D CB -0.344 40.457 40.800 0.002 0.000 0.981 43 D HN 0.202 nan 8.370 nan 0.000 0.464 44 R N 0.535 121.020 120.500 -0.026 0.000 2.096 44 R HA -0.074 4.267 4.340 0.000 0.000 0.235 44 R C 2.397 178.559 176.300 -0.231 0.000 1.127 44 R CA 0.941 57.007 56.100 -0.056 0.000 0.968 44 R CB -0.143 30.186 30.300 0.048 0.000 0.861 44 R HN 0.318 nan 8.270 nan 0.000 0.440 45 Q N -0.030 119.682 119.800 -0.148 0.000 2.119 45 Q HA -0.070 4.271 4.340 0.000 0.000 0.201 45 Q C 2.206 178.105 176.000 -0.169 0.000 0.972 45 Q CA 1.401 57.106 55.803 -0.164 0.000 0.847 45 Q CB -0.059 28.627 28.738 -0.087 0.000 0.903 45 Q HN 0.359 nan 8.270 nan 0.000 0.433 46 A N 1.068 123.815 122.820 -0.121 0.000 1.898 46 A HA -0.083 4.237 4.320 0.000 0.000 0.216 46 A C 2.275 179.787 177.584 -0.120 0.000 1.181 46 A CA 1.502 53.482 52.037 -0.095 0.000 0.620 46 A CB -0.683 18.283 19.000 -0.057 0.000 0.819 46 A HN 0.383 nan 8.150 nan 0.000 0.442 47 A N -0.968 121.761 122.820 -0.152 0.000 1.873 47 A HA -0.207 4.113 4.320 0.000 0.000 0.215 47 A C 2.414 179.838 177.584 -0.267 0.000 1.186 47 A CA 1.665 53.616 52.037 -0.143 0.000 0.616 47 A CB -1.473 17.486 19.000 -0.068 0.000 0.823 47 A HN 0.894 nan 8.150 nan 0.000 0.442 48 c N 0.247 118.485 118.600 -0.604 0.000 2.413 48 c HA -0.129 4.441 4.570 0.000 0.000 0.277 48 c C 2.594 176.540 174.090 -0.239 0.000 1.265 48 c CA 1.591 57.519 56.329 -0.668 0.000 1.752 48 c CB -1.540 40.493 42.510 -0.796 0.000 1.998 48 c HN 0.697 nan 8.230 nan 0.000 0.489 49 N N -0.154 118.436 118.700 -0.183 0.000 2.216 49 N HA -0.089 4.651 4.740 0.000 0.000 0.183 49 N C 1.785 177.260 175.510 -0.058 0.000 1.017 49 N CA 1.897 54.890 53.050 -0.095 0.000 0.861 49 N CB -0.445 37.994 38.487 -0.080 0.000 0.986 49 N HN 0.635 nan 8.380 nan 0.000 0.428 50 c N 0.869 119.434 118.600 -0.058 0.000 2.432 50 c HA -0.110 4.460 4.570 0.000 0.000 0.277 50 c C 2.595 176.681 174.090 -0.007 0.000 1.249 50 c CA 0.613 56.926 56.329 -0.026 0.000 1.725 50 c CB -1.301 41.197 42.510 -0.019 0.000 2.028 50 c HN 0.563 nan 8.230 nan 0.000 0.477 51 L N 0.990 122.215 121.223 0.002 0.000 2.465 51 L HA 0.097 4.437 4.340 0.000 0.000 0.224 51 L C 2.005 178.893 176.870 0.030 0.000 1.145 51 L CA 1.604 56.464 54.840 0.034 0.000 0.834 51 L CB -1.283 40.825 42.059 0.083 0.000 0.944 51 L HN 0.281 nan 8.230 nan 0.000 0.451 52 K N 0.132 120.537 120.400 0.008 0.000 2.031 52 K HA -0.139 4.182 4.320 0.000 0.000 0.205 52 K C 2.088 178.693 176.600 0.008 0.000 1.049 52 K CA 1.582 57.875 56.287 0.009 0.000 0.939 52 K CB -0.061 32.434 32.500 -0.010 0.000 0.717 52 K HN 0.563 nan 8.250 nan 0.000 0.438 53 Q N 0.504 120.304 119.800 0.001 0.000 2.079 53 Q HA -0.112 4.229 4.340 0.000 0.000 0.200 53 Q C 2.311 178.316 176.000 0.008 0.000 0.974 53 Q CA 1.292 57.096 55.803 0.002 0.000 0.840 53 Q CB -0.084 28.653 28.738 -0.003 0.000 0.898 53 Q HN 0.312 nan 8.270 nan 0.000 0.430 54 L N 0.244 121.473 121.223 0.011 0.000 2.017 54 L HA -0.165 4.175 4.340 0.000 0.000 0.208 54 L C 2.565 179.447 176.870 0.020 0.000 1.073 54 L CA 1.064 55.914 54.840 0.016 0.000 0.745 54 L CB -0.531 41.541 42.059 0.020 0.000 0.894 54 L HN 0.178 nan 8.230 nan 0.000 0.432 55 S N -0.839 114.876 115.700 0.025 0.000 2.537 55 S HA -0.077 4.393 4.470 0.000 0.000 0.240 55 S C 1.675 176.288 174.600 0.021 0.000 0.981 55 S CA 1.058 59.275 58.200 0.028 0.000 0.948 55 S CB 0.032 63.255 63.200 0.037 0.000 0.759 55 S HN 0.453 nan 8.310 nan 0.000 0.531 56 A N -0.410 122.419 122.820 0.016 0.000 2.013 56 A HA 0.341 4.661 4.320 0.000 0.000 0.204 56 A C 2.212 179.801 177.584 0.009 0.000 1.262 56 A CA 0.728 52.772 52.037 0.011 0.000 0.800 56 A CB -0.429 18.577 19.000 0.009 0.000 0.909 56 A HN 0.478 nan 8.150 nan 0.000 0.472 57 S N -0.314 115.391 115.700 0.009 0.000 2.406 57 S HA 0.065 4.535 4.470 0.000 0.000 0.224 57 S C 0.689 175.294 174.600 0.008 0.000 1.030 57 S CA 0.327 58.531 58.200 0.007 0.000 0.958 57 S CB -0.098 63.106 63.200 0.006 0.000 0.811 57 S HN 0.201 nan 8.310 nan 0.000 0.489 58 V N 5.784 125.705 119.914 0.011 0.000 2.421 58 V HA 0.151 4.272 4.120 0.000 0.000 0.271 58 V C -1.890 174.210 176.094 0.010 0.000 1.031 58 V CA -1.717 60.590 62.300 0.011 0.000 1.032 58 V CB 0.046 31.878 31.823 0.015 0.000 1.009 58 V HN 0.278 nan 8.190 nan 0.000 0.477 59 P HA 0.090 nan 4.420 nan 0.000 0.269 59 P C 0.833 178.135 177.300 0.004 0.000 1.217 59 P CA 0.819 63.922 63.100 0.005 0.000 0.783 59 P CB 0.616 32.318 31.700 0.003 0.000 0.898 60 G N 0.373 109.174 108.800 0.000 0.000 2.225 60 G HA2 -0.211 3.750 3.960 0.000 0.000 0.267 60 G HA3 -0.211 3.750 3.960 0.000 0.000 0.267 60 G C 0.018 174.916 174.900 -0.003 0.000 1.024 60 G CA -0.019 45.078 45.100 -0.004 0.000 0.784 60 G HN 0.512 nan 8.290 nan 0.000 0.507 61 V N 1.765 121.681 119.914 0.004 0.000 2.338 61 V HA 0.173 4.293 4.120 0.000 0.000 0.255 61 V C 0.976 177.074 176.094 0.006 0.000 1.082 61 V CA -0.820 61.486 62.300 0.010 0.000 0.951 61 V CB 0.925 32.760 31.823 0.020 0.000 1.102 61 V HN 0.533 nan 8.190 nan 0.000 0.489 62 N N 8.629 127.325 118.700 -0.006 0.000 2.452 62 N HA 0.072 4.812 4.740 0.000 0.000 0.266 62 N C -1.082 174.432 175.510 0.007 0.000 1.209 62 N CA -1.215 51.829 53.050 -0.010 0.000 0.929 62 N CB 1.817 40.282 38.487 -0.037 0.000 1.063 62 N HN 0.284 nan 8.380 nan 0.000 0.472 63 P HA -0.141 nan 4.420 nan 0.000 0.216 63 P C 0.652 177.968 177.300 0.027 0.000 1.150 63 P CA 1.198 64.311 63.100 0.021 0.000 0.837 63 P CB 0.430 32.141 31.700 0.017 0.000 0.786 64 N N 0.226 118.937 118.700 0.018 0.000 2.106 64 N HA -0.103 4.637 4.740 0.000 0.000 0.188 64 N C 1.717 177.255 175.510 0.047 0.000 1.029 64 N CA 1.108 54.173 53.050 0.024 0.000 0.848 64 N CB -1.008 37.486 38.487 0.011 0.000 1.007 64 N HN 0.339 nan 8.380 nan 0.000 0.423 65 N N 0.922 119.643 118.700 0.035 0.000 2.084 65 N HA -0.096 4.644 4.740 0.000 0.000 0.190 65 N C 1.805 177.423 175.510 0.180 0.000 1.030 65 N CA 1.157 54.259 53.050 0.087 0.000 0.849 65 N CB -0.076 38.371 38.487 -0.068 0.000 1.012 65 N HN 0.201 nan 8.380 nan 0.000 0.423 66 A N 1.124 124.009 122.820 0.109 0.000 1.933 66 A HA 0.006 4.326 4.320 0.000 0.000 0.218 66 A C 2.270 179.899 177.584 0.075 0.000 1.175 66 A CA 1.652 53.749 52.037 0.100 0.000 0.628 66 A CB -0.700 18.342 19.000 0.071 0.000 0.814 66 A HN 0.362 nan 8.150 nan 0.000 0.444 67 A N -0.672 122.184 122.820 0.060 0.000 2.066 67 A HA 0.333 4.653 4.320 0.000 0.000 0.218 67 A C 2.264 179.867 177.584 0.031 0.000 1.157 67 A CA 1.578 53.638 52.037 0.038 0.000 0.670 67 A CB -0.564 18.455 19.000 0.032 0.000 0.804 67 A HN 0.949 nan 8.150 nan 0.000 0.453 68 A N -0.631 122.226 122.820 0.063 0.000 2.081 68 A HA 0.255 4.576 4.320 0.000 0.000 0.214 68 A C 1.956 179.555 177.584 0.025 0.000 1.158 68 A CA 0.539 52.612 52.037 0.059 0.000 0.724 68 A CB -0.405 18.660 19.000 0.109 0.000 0.826 68 A HN 0.418 nan 8.150 nan 0.000 0.463 69 L N -0.198 121.040 121.223 0.025 0.000 2.021 69 L HA -0.195 4.145 4.340 0.000 0.000 0.215 69 L C -0.447 176.364 176.870 -0.098 0.000 1.074 69 L CA 2.003 56.793 54.840 -0.083 0.000 0.760 69 L CB -1.281 40.750 42.059 -0.047 0.000 0.889 69 L HN 0.248 nan 8.230 nan 0.000 0.433 70 P HA -0.163 nan 4.420 nan 0.000 0.214 70 P C 1.507 178.762 177.300 -0.075 0.000 1.163 70 P CA 1.859 64.909 63.100 -0.082 0.000 0.883 70 P CB -0.225 31.416 31.700 -0.097 0.000 0.788 71 G N 0.121 108.885 108.800 -0.059 0.000 2.418 71 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 71 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 71 G C 1.571 176.438 174.900 -0.055 0.000 1.158 71 G CA 0.746 45.817 45.100 -0.048 0.000 0.771 71 G HN 0.157 nan 8.290 nan 0.000 0.545 72 K N 0.131 120.489 120.400 -0.070 0.000 2.074 72 K HA -0.084 4.237 4.320 0.000 0.000 0.209 72 K C 2.425 178.961 176.600 -0.107 0.000 1.048 72 K CA 1.031 57.260 56.287 -0.097 0.000 0.926 72 K CB -0.896 31.492 32.500 -0.186 0.000 0.713 72 K HN 0.371 nan 8.250 nan 0.000 0.444 73 c N -0.299 118.232 118.600 -0.115 0.000 2.539 73 c HA 0.150 4.720 4.570 0.000 0.000 0.268 73 c C 1.364 175.414 174.090 -0.067 0.000 1.395 73 c CA 0.325 56.596 56.329 -0.097 0.000 1.757 73 c CB -0.971 41.478 42.510 -0.101 0.000 1.851 73 c HN 0.715 nan 8.230 nan 0.000 0.545 74 G N 0.836 109.600 108.800 -0.060 0.000 2.198 74 G HA2 -0.190 3.770 3.960 0.000 0.000 0.257 74 G HA3 -0.190 3.770 3.960 0.000 0.000 0.257 74 G C -0.181 174.691 174.900 -0.046 0.000 1.042 74 G CA 0.363 45.435 45.100 -0.047 0.000 0.791 74 G HN 0.429 nan 8.290 nan 0.000 0.502 75 V N 1.147 121.028 119.914 -0.056 0.000 2.444 75 V HA 0.635 4.755 4.120 0.000 0.000 0.294 75 V C 0.691 176.743 176.094 -0.068 0.000 1.022 75 V CA -0.210 62.057 62.300 -0.056 0.000 0.850 75 V CB 1.893 33.682 31.823 -0.056 0.000 0.992 75 V HN 0.943 nan 8.190 nan 0.000 0.426 76 S N 6.225 121.887 115.700 -0.063 0.000 2.405 76 S HA 0.492 4.962 4.470 0.000 0.000 0.291 76 S C -0.380 174.155 174.600 -0.108 0.000 1.137 76 S CA -0.549 57.606 58.200 -0.076 0.000 1.061 76 S CB 0.137 63.304 63.200 -0.054 0.000 1.001 76 S HN 0.426 nan 8.310 nan 0.000 0.507 77 I N 5.800 126.266 120.570 -0.173 0.000 2.342 77 I HA 0.274 4.445 4.170 0.000 0.000 0.291 77 I C -0.705 175.224 176.117 -0.313 0.000 1.010 77 I CA -2.320 58.794 61.300 -0.310 0.000 1.308 77 I CB 1.006 38.715 38.000 -0.485 0.000 1.400 77 I HN 0.490 nan 8.210 nan 0.000 0.488 78 P HA -0.162 nan 4.420 nan 0.000 0.214 78 P C 0.318 177.580 177.300 -0.065 0.000 1.163 78 P CA 1.565 64.615 63.100 -0.083 0.000 0.883 78 P CB -0.068 31.666 31.700 0.055 0.000 0.788 79 Y N -0.142 120.159 120.300 0.001 0.000 2.282 79 Y HA 0.605 5.155 4.550 0.000 0.000 0.335 79 Y C 0.688 176.590 175.900 0.003 0.000 1.335 79 Y CA -1.867 56.234 58.100 0.002 0.000 1.529 79 Y CB -0.265 38.196 38.460 0.003 0.000 1.429 79 Y HN -0.323 nan 8.280 nan 0.000 0.563 80 K N 1.844 122.337 120.400 0.156 0.000 2.334 80 K HA 0.312 4.633 4.320 0.000 0.000 0.265 80 K C -1.016 175.668 176.600 0.140 0.000 1.039 80 K CA -0.705 55.624 56.287 0.069 0.000 0.920 80 K CB 0.189 32.724 32.500 0.058 0.000 1.160 80 K HN 0.833 nan 8.250 nan 0.000 0.451 81 I N 3.841 124.463 120.570 0.087 0.000 2.849 81 I HA 0.015 4.185 4.170 0.000 0.000 0.288 81 I C -0.828 175.343 176.117 0.090 0.000 1.156 81 I CA 0.884 62.261 61.300 0.128 0.000 1.394 81 I CB -0.338 37.707 38.000 0.074 0.000 1.462 81 I HN 0.623 nan 8.210 nan 0.000 0.587 82 S N 4.551 120.308 115.700 0.095 0.000 2.570 82 S HA 0.652 5.122 4.470 0.000 0.000 0.270 82 S C 0.345 174.975 174.600 0.050 0.000 1.149 82 S CA -0.130 58.107 58.200 0.061 0.000 0.837 82 S CB 1.717 64.948 63.200 0.051 0.000 1.124 82 S HN 0.665 nan 8.310 nan 0.000 0.465 83 A N 1.561 124.402 122.820 0.035 0.000 2.238 83 A HA 0.285 4.606 4.320 0.000 0.000 0.208 83 A C 1.403 178.999 177.584 0.019 0.000 1.177 83 A CA 0.982 53.034 52.037 0.025 0.000 0.804 83 A CB -0.606 18.406 19.000 0.020 0.000 0.823 83 A HN 1.342 nan 8.150 nan 0.000 0.482 84 S N -2.117 113.597 115.700 0.023 0.000 2.666 84 S HA 0.140 4.610 4.470 0.000 0.000 0.239 84 S C 0.399 175.012 174.600 0.021 0.000 1.031 84 S CA 0.017 58.228 58.200 0.018 0.000 1.015 84 S CB -0.310 62.901 63.200 0.017 0.000 0.981 84 S HN 0.165 nan 8.310 nan 0.000 0.547 85 T N 4.096 118.668 114.554 0.030 0.000 2.919 85 T HA 0.223 4.574 4.350 0.000 0.000 0.302 85 T C -0.132 174.580 174.700 0.020 0.000 1.031 85 T CA -0.148 61.973 62.100 0.035 0.000 1.127 85 T CB 0.389 69.295 68.868 0.064 0.000 0.952 85 T HN 0.279 nan 8.240 nan 0.000 0.540 86 N N 1.627 120.338 118.700 0.018 0.000 2.439 86 N HA 0.078 4.818 4.740 0.000 0.000 0.243 86 N C 0.708 176.218 175.510 -0.001 0.000 1.088 86 N CA -0.413 52.641 53.050 0.006 0.000 0.940 86 N CB 0.058 38.550 38.487 0.008 0.000 1.180 86 N HN 0.591 nan 8.380 nan 0.000 0.505 87 c N 2.116 120.703 118.600 -0.022 0.000 2.437 87 c HA -0.002 4.568 4.570 0.000 0.000 0.283 87 c C 2.367 176.430 174.090 -0.045 0.000 1.424 87 c CA 0.711 57.007 56.329 -0.055 0.000 1.782 87 c CB -1.389 41.064 42.510 -0.094 0.000 1.833 87 c HN 0.823 nan 8.230 nan 0.000 0.532 88 A N 1.000 123.804 122.820 -0.026 0.000 2.066 88 A HA -0.113 4.207 4.320 0.000 0.000 0.218 88 A C 2.196 179.774 177.584 -0.010 0.000 1.157 88 A CA 2.004 54.030 52.037 -0.020 0.000 0.670 88 A CB -0.676 18.316 19.000 -0.014 0.000 0.804 88 A HN 0.660 nan 8.150 nan 0.000 0.453 89 T N -3.128 111.425 114.554 -0.002 0.000 3.081 89 T HA 0.246 4.596 4.350 0.000 0.000 0.250 89 T C 0.468 175.179 174.700 0.017 0.000 1.100 89 T CA 0.151 62.256 62.100 0.008 0.000 1.038 89 T CB -0.524 68.353 68.868 0.014 0.000 0.962 89 T HN -0.034 nan 8.240 nan 0.000 0.516 90 V N 2.434 122.357 119.914 0.014 0.000 2.599 90 V HA 0.249 4.369 4.120 0.000 0.000 0.300 90 V C 0.465 176.575 176.094 0.027 0.000 1.034 90 V CA -0.107 62.214 62.300 0.035 0.000 1.115 90 V CB 0.624 32.451 31.823 0.006 0.000 0.934 90 V HN 0.476 nan 8.190 nan 0.000 0.485 91 K N 0.000 120.427 120.400 0.044 0.000 2.780 91 K HA 0.000 4.320 4.320 0.000 0.000 0.191 91 K CA 0.000 56.307 56.287 0.033 0.000 0.838 91 K CB 0.000 32.517 32.500 0.028 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543