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 2qow_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 -0.000 0.000 0.893 5 R CA 0.000 56.100 56.100 0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 0.000 0.000 0.687 6 I N 1.770 122.340 120.570 -0.000 0.000 2.586 6 I HA 0.391 4.561 4.170 0.000 0.000 0.288 6 I C -0.218 175.899 176.117 -0.000 0.000 1.147 6 I CA -1.024 60.275 61.300 -0.000 0.000 1.047 6 I CB 2.476 40.476 38.000 -0.000 0.000 1.244 6 I HN 0.277 nan 8.210 nan 0.000 0.429 7 R N 5.999 126.499 120.500 -0.000 0.000 2.340 7 R HA 0.481 4.821 4.340 0.000 0.000 0.300 7 R C -0.917 175.383 176.300 -0.001 0.000 1.069 7 R CA -0.352 55.748 56.100 -0.000 0.000 0.984 7 R CB 0.848 31.148 30.300 -0.000 0.000 1.003 7 R HN 0.392 nan 8.270 nan 0.000 0.459 8 I N 3.677 124.247 120.570 -0.000 0.000 2.750 8 I HA 0.216 4.386 4.170 0.000 0.000 0.279 8 I C 0.011 176.128 176.117 -0.001 0.000 1.206 8 I CA -0.168 61.131 61.300 -0.001 0.000 1.101 8 I CB 0.789 38.788 38.000 -0.000 0.000 1.431 8 I HN 0.300 nan 8.210 nan 0.000 0.551 9 R N 4.185 124.684 120.500 -0.002 0.000 2.543 9 R HA 0.571 4.911 4.340 0.000 0.000 0.277 9 R C -0.758 175.539 176.300 -0.005 0.000 1.074 9 R CA -0.145 55.954 56.100 -0.002 0.000 1.076 9 R CB 0.784 31.082 30.300 -0.003 0.000 0.993 9 R HN 0.405 nan 8.270 nan 0.000 0.459 10 L N 2.831 124.053 121.223 -0.002 0.000 2.362 10 L HA 0.467 4.807 4.340 0.000 0.000 0.275 10 L C -0.210 176.655 176.870 -0.010 0.000 0.998 10 L CA -0.639 54.198 54.840 -0.006 0.000 0.820 10 L CB 1.884 43.946 42.059 0.006 0.000 1.270 10 L HN 0.443 nan 8.230 nan 0.000 0.415 11 K N 2.370 122.746 120.400 -0.041 0.000 2.579 11 K HA 0.712 5.032 4.320 0.000 0.000 0.250 11 K C -0.627 175.877 176.600 -0.160 0.000 0.952 11 K CA -0.136 56.104 56.287 -0.078 0.000 0.857 11 K CB 2.441 34.885 32.500 -0.092 0.000 1.123 11 K HN 0.790 nan 8.250 nan 0.000 0.433 12 A N 3.013 125.738 122.820 -0.158 0.000 3.191 12 A HA 0.721 5.041 4.320 0.000 0.000 0.191 12 A C 0.072 177.420 177.584 -0.393 0.000 1.221 12 A CA -0.077 51.819 52.037 -0.236 0.000 1.399 12 A CB 0.206 19.180 19.000 -0.045 0.000 1.688 12 A HN 0.663 nan 8.150 nan 0.000 0.593 13 F N -1.178 118.732 119.950 -0.066 0.000 1.759 13 F HA 0.124 4.651 4.527 0.000 0.000 0.239 13 F C -0.693 174.854 175.800 -0.421 0.000 1.234 13 F CA -0.122 57.756 58.000 -0.204 0.000 1.313 13 F CB 0.447 39.380 39.000 -0.112 0.000 1.912 13 F HN 0.416 nan 8.300 nan 0.000 0.254 14 D N 1.758 122.204 120.400 0.077 0.000 2.396 14 D HA 0.115 4.755 4.640 0.000 0.000 0.225 14 D C 1.002 177.429 176.300 0.212 0.000 1.121 14 D CA -0.235 53.830 54.000 0.109 0.000 0.853 14 D CB -0.011 40.814 40.800 0.042 0.000 1.043 14 D HN 0.416 nan 8.370 nan 0.000 0.500 15 H N 4.239 123.615 119.070 0.509 0.000 2.322 15 H HA -0.374 4.182 4.556 0.000 0.000 0.282 15 H C 1.136 176.555 175.328 0.151 0.000 1.130 15 H CA 2.136 58.380 56.048 0.327 0.000 1.160 15 H CB -0.905 28.944 29.762 0.146 0.000 1.352 15 H HN 0.436 nan 8.280 nan 0.000 0.469 16 R N 0.940 121.137 120.500 -0.505 0.000 2.153 16 R HA -0.102 4.238 4.340 0.000 0.000 0.252 16 R C 2.772 179.018 176.300 -0.090 0.000 1.158 16 R CA 1.730 57.658 56.100 -0.287 0.000 0.975 16 R CB -0.304 29.794 30.300 -0.337 0.000 0.871 16 R HN 0.349 nan 8.270 nan 0.000 0.450 17 L N 0.385 121.580 121.223 -0.047 0.000 2.202 17 L HA 0.068 4.408 4.340 0.000 0.000 0.205 17 L C 1.957 178.843 176.870 0.026 0.000 1.083 17 L CA 1.402 56.242 54.840 -0.000 0.000 0.790 17 L CB -0.245 41.824 42.059 0.016 0.000 0.942 17 L HN 0.258 nan 8.230 nan 0.000 0.452 18 I N -0.138 120.471 120.570 0.065 0.000 2.480 18 I HA -0.202 3.969 4.170 0.000 0.000 0.251 18 I C 1.901 178.053 176.117 0.058 0.000 1.124 18 I CA 0.823 62.164 61.300 0.069 0.000 1.444 18 I CB 0.027 38.097 38.000 0.118 0.000 1.098 18 I HN 0.181 nan 8.210 nan 0.000 0.428 19 D N 0.728 121.171 120.400 0.071 0.000 2.149 19 D HA -0.244 4.396 4.640 0.000 0.000 0.198 19 D C 2.107 178.425 176.300 0.030 0.000 0.990 19 D CA 1.270 55.302 54.000 0.054 0.000 0.839 19 D CB -0.294 40.545 40.800 0.066 0.000 0.948 19 D HN 0.478 nan 8.370 nan 0.000 0.460 20 Q N 0.389 120.202 119.800 0.021 0.000 1.975 20 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 20 Q C 2.325 178.331 176.000 0.011 0.000 0.990 20 Q CA 1.734 57.544 55.803 0.012 0.000 0.845 20 Q CB -0.259 28.482 28.738 0.005 0.000 0.913 20 Q HN 0.274 nan 8.270 nan 0.000 0.420 21 A N 0.629 123.456 122.820 0.011 0.000 1.865 21 A HA -0.216 4.104 4.320 0.000 0.000 0.217 21 A C 2.319 179.909 177.584 0.010 0.000 1.191 21 A CA 2.111 54.152 52.037 0.008 0.000 0.623 21 A CB -1.189 17.814 19.000 0.005 0.000 0.826 21 A HN 0.400 nan 8.150 nan 0.000 0.444 22 T N 0.508 115.071 114.554 0.015 0.000 2.607 22 T HA -0.144 4.206 4.350 0.000 0.000 0.267 22 T C 2.219 176.927 174.700 0.013 0.000 1.049 22 T CA 2.166 64.276 62.100 0.015 0.000 1.162 22 T CB -0.636 68.246 68.868 0.023 0.000 0.863 22 T HN 0.642 nan 8.240 nan 0.000 0.424 23 A N 1.285 124.114 122.820 0.014 0.000 1.933 23 A HA -0.129 4.191 4.320 0.000 0.000 0.218 23 A C 2.318 179.907 177.584 0.008 0.000 1.175 23 A CA 1.724 53.769 52.037 0.012 0.000 0.628 23 A CB -0.542 18.466 19.000 0.014 0.000 0.814 23 A HN 0.528 nan 8.150 nan 0.000 0.444 24 E N 0.329 120.534 120.200 0.008 0.000 2.072 24 E HA -0.171 4.179 4.350 0.000 0.000 0.191 24 E C 1.939 178.542 176.600 0.004 0.000 0.985 24 E CA 1.376 57.779 56.400 0.005 0.000 0.801 24 E CB -0.271 29.431 29.700 0.004 0.000 0.750 24 E HN 0.647 nan 8.360 nan 0.000 0.452 25 I N 0.701 121.274 120.570 0.004 0.000 2.208 25 I HA -0.291 3.879 4.170 0.000 0.000 0.245 25 I C 2.597 178.716 176.117 0.003 0.000 1.097 25 I CA 0.892 62.194 61.300 0.003 0.000 1.363 25 I CB -0.239 37.763 38.000 0.003 0.000 1.051 25 I HN -0.003 nan 8.210 nan 0.000 0.413 26 V N 0.432 120.348 119.914 0.004 0.000 2.261 26 V HA -0.319 3.801 4.120 0.000 0.000 0.246 26 V C 2.457 178.553 176.094 0.003 0.000 1.047 26 V CA 2.168 64.471 62.300 0.004 0.000 1.015 26 V CB -0.677 31.149 31.823 0.005 0.000 0.642 26 V HN 0.460 nan 8.190 nan 0.000 0.446 27 E N 0.104 120.307 120.200 0.004 0.000 2.171 27 E HA -0.270 4.080 4.350 0.000 0.000 0.197 27 E C 2.226 178.827 176.600 0.002 0.000 0.997 27 E CA 2.083 58.484 56.400 0.003 0.000 0.810 27 E CB -0.043 29.660 29.700 0.004 0.000 0.738 27 E HN 0.866 nan 8.360 nan 0.000 0.467 28 T N -2.035 112.521 114.554 0.002 0.000 2.837 28 T HA 0.130 4.480 4.350 0.000 0.000 0.248 28 T C 2.075 176.775 174.700 0.001 0.000 1.033 28 T CA 0.746 62.847 62.100 0.002 0.000 1.150 28 T CB -0.413 68.456 68.868 0.001 0.000 0.865 28 T HN 0.154 nan 8.240 nan 0.000 0.425 29 A N 1.741 124.562 122.820 0.001 0.000 2.131 29 A HA -0.052 4.268 4.320 0.000 0.000 0.220 29 A C 2.366 179.951 177.584 0.001 0.000 1.158 29 A CA 1.459 53.497 52.037 0.001 0.000 0.665 29 A CB -0.677 18.324 19.000 0.001 0.000 0.795 29 A HN 0.594 nan 8.150 nan 0.000 0.460 30 K N -0.573 119.828 120.400 0.001 0.000 2.067 30 K HA -0.090 4.230 4.320 0.000 0.000 0.203 30 K C 2.294 178.895 176.600 0.001 0.000 1.048 30 K CA 1.063 57.351 56.287 0.001 0.000 0.954 30 K CB -0.188 32.313 32.500 0.002 0.000 0.737 30 K HN 0.675 nan 8.250 nan 0.000 0.444 31 R N 0.595 121.096 120.500 0.001 0.000 2.159 31 R HA -0.095 4.245 4.340 0.000 0.000 0.237 31 R C 1.410 177.710 176.300 0.001 0.000 1.131 31 R CA 1.635 57.736 56.100 0.001 0.000 0.982 31 R CB -0.835 29.466 30.300 0.001 0.000 0.868 31 R HN -0.127 nan 8.270 nan 0.000 0.453 32 T N -0.072 114.482 114.554 0.001 0.000 3.802 32 T HA 0.214 4.564 4.350 0.000 0.000 0.243 32 T C 1.148 175.848 174.700 0.000 0.000 0.934 32 T CA 0.771 62.871 62.100 0.000 0.000 0.931 32 T CB -0.691 68.178 68.868 0.000 0.000 1.167 32 T HN 0.672 nan 8.240 nan 0.000 0.655 33 G N 1.081 109.882 108.800 0.000 0.000 2.674 33 G HA2 -0.315 3.645 3.960 0.000 0.000 0.236 33 G HA3 -0.315 3.645 3.960 0.000 0.000 0.236 33 G C 0.751 175.651 174.900 0.000 0.000 1.178 33 G CA 0.111 45.211 45.100 0.000 0.000 0.721 33 G HN 1.198 nan 8.290 nan 0.000 0.515 34 A N 0.259 123.080 122.820 0.000 0.000 2.532 34 A HA 0.442 4.762 4.320 0.000 0.000 0.248 34 A C 1.468 179.052 177.584 0.001 0.000 1.118 34 A CA 1.981 54.018 52.037 0.000 0.000 0.805 34 A CB 0.012 19.013 19.000 0.000 0.000 1.068 34 A HN 1.224 nan 8.150 nan 0.000 0.518 35 Q N -1.048 118.752 119.800 0.001 0.000 2.606 35 Q HA 0.443 4.783 4.340 0.000 0.000 0.215 35 Q C -0.274 175.727 176.000 0.001 0.000 0.908 35 Q CA 0.243 56.046 55.803 0.001 0.000 0.908 35 Q CB -0.408 28.331 28.738 0.000 0.000 1.120 35 Q HN 0.946 nan 8.270 nan 0.000 0.628 36 V N 2.915 122.829 119.914 0.001 0.000 3.607 36 V HA -0.262 3.858 4.120 0.000 0.000 0.511 36 V C 0.994 177.089 176.094 0.001 0.000 0.682 36 V CA 0.777 63.078 62.300 0.001 0.000 2.061 36 V CB -0.816 31.008 31.823 0.001 0.000 2.480 36 V HN 0.618 nan 8.190 nan 0.000 0.511 37 R N 3.439 123.940 120.500 0.001 0.000 2.292 37 R HA 0.190 4.530 4.340 0.000 0.000 0.216 37 R C 0.936 177.236 176.300 0.001 0.000 1.071 37 R CA 2.961 59.061 56.100 0.001 0.000 0.838 37 R CB -0.467 29.833 30.300 0.000 0.000 0.800 37 R HN 2.267 nan 8.270 nan 0.000 0.434 38 G N -2.993 105.807 108.800 0.001 0.000 2.321 38 G HA2 0.264 4.224 3.960 0.000 0.000 0.296 38 G HA3 0.264 4.224 3.960 0.000 0.000 0.296 38 G C -2.921 171.980 174.900 0.002 0.000 1.287 38 G CA -0.588 44.513 45.100 0.002 0.000 0.846 38 G HN 0.358 nan 8.290 nan 0.000 0.508 39 P HA 0.527 nan 4.420 nan 0.000 0.271 39 P C -0.771 176.529 177.300 0.001 0.000 1.218 39 P CA 0.051 63.153 63.100 0.004 0.000 0.780 39 P CB 1.219 32.922 31.700 0.005 0.000 0.901 40 I N 4.072 124.642 120.570 0.001 0.000 2.534 40 I HA 0.247 4.417 4.170 0.000 0.000 0.288 40 I C -1.425 174.690 176.117 -0.003 0.000 1.077 40 I CA -2.303 58.996 61.300 -0.002 0.000 1.051 40 I CB 2.817 40.817 38.000 -0.000 0.000 1.234 40 I HN 0.177 nan 8.210 nan 0.000 0.425 41 P HA 0.016 nan 4.420 nan 0.000 0.215 41 P C 0.309 177.602 177.300 -0.012 0.000 1.160 41 P CA 0.493 63.580 63.100 -0.021 0.000 0.869 41 P CB 0.907 32.583 31.700 -0.039 0.000 0.782 42 L N -1.050 120.167 121.223 -0.009 0.000 0.587 42 L HA -0.110 4.230 4.340 0.000 0.000 0.356 42 L C -2.209 174.661 176.870 -0.000 0.000 0.984 42 L CA 0.221 55.060 54.840 -0.001 0.000 1.223 42 L CB -2.103 39.960 42.059 0.007 0.000 0.012 42 L HN 0.178 nan 8.230 nan 0.000 0.092 43 P HA 0.075 nan 4.420 nan 0.000 0.264 43 P C -0.790 176.525 177.300 0.025 0.000 1.193 43 P CA 0.058 63.163 63.100 0.008 0.000 0.763 43 P CB 0.230 31.935 31.700 0.007 0.000 0.810 44 T N 4.840 119.413 114.554 0.032 0.000 3.016 44 T HA 0.199 4.549 4.350 0.000 0.000 0.335 44 T C 0.614 175.356 174.700 0.070 0.000 1.176 44 T CA -0.558 61.588 62.100 0.077 0.000 0.987 44 T CB -0.131 68.802 68.868 0.108 0.000 1.073 44 T HN 0.218 nan 8.240 nan 0.000 0.547 45 R N 3.522 124.059 120.500 0.062 0.000 2.473 45 R HA 0.017 4.357 4.340 0.000 0.000 0.315 45 R C 0.788 177.114 176.300 0.043 0.000 0.972 45 R CA 0.255 56.380 56.100 0.040 0.000 1.047 45 R CB 0.331 30.654 30.300 0.039 0.000 0.932 45 R HN 0.638 nan 8.270 nan 0.000 0.411 46 K N 1.908 122.312 120.400 0.007 0.000 2.598 46 K HA 0.189 4.509 4.320 0.000 0.000 0.226 46 K C -0.698 175.843 176.600 -0.098 0.000 1.156 46 K CA -0.622 55.655 56.287 -0.017 0.000 1.122 46 K CB 0.531 33.025 32.500 -0.010 0.000 1.739 46 K HN 0.217 nan 8.250 nan 0.000 0.472 47 E N 2.566 122.694 120.200 -0.121 0.000 2.729 47 E HA -0.058 4.292 4.350 0.000 0.000 0.246 47 E C -0.483 175.782 176.600 -0.559 0.000 0.984 47 E CA 0.723 56.940 56.400 -0.306 0.000 0.951 47 E CB 0.332 29.904 29.700 -0.213 0.000 0.914 47 E HN 0.354 nan 8.360 nan 0.000 0.509 48 R N 2.604 122.721 120.500 -0.640 0.000 2.787 48 R HA 0.645 4.985 4.340 0.000 0.000 0.271 48 R C -0.539 175.260 176.300 -0.836 0.000 0.993 48 R CA -0.766 54.993 56.100 -0.568 0.000 0.993 48 R CB 1.333 31.484 30.300 -0.249 0.000 1.155 48 R HN 0.358 nan 8.270 nan 0.000 0.486 49 F N -0.670 119.299 119.950 0.032 0.000 2.581 49 F HA 0.343 4.870 4.527 0.000 0.000 0.311 49 F C -0.118 175.681 175.800 -0.002 0.000 1.113 49 F CA -0.846 57.180 58.000 0.043 0.000 0.935 49 F CB 2.740 41.801 39.000 0.101 0.000 1.232 49 F HN 0.247 nan 8.300 nan 0.000 0.445 50 T N 2.736 117.396 114.554 0.176 0.000 2.829 50 T HA 0.698 5.048 4.350 0.000 0.000 0.280 50 T C -1.398 173.349 174.700 0.077 0.000 0.999 50 T CA -0.696 61.428 62.100 0.041 0.000 0.983 50 T CB 1.905 70.776 68.868 0.005 0.000 0.968 50 T HN 0.518 nan 8.240 nan 0.000 0.446 51 V N 4.206 124.144 119.914 0.040 0.000 3.000 51 V HA 0.441 4.561 4.120 0.000 0.000 0.300 51 V C -1.506 174.620 176.094 0.055 0.000 1.251 51 V CA -1.116 61.230 62.300 0.077 0.000 0.972 51 V CB 1.635 33.548 31.823 0.150 0.000 1.065 51 V HN 0.763 nan 8.190 nan 0.000 0.431 52 L N 5.802 127.050 121.223 0.042 0.000 2.543 52 L HA 0.203 4.543 4.340 0.000 0.000 0.285 52 L C 1.256 178.161 176.870 0.058 0.000 1.236 52 L CA 1.369 56.229 54.840 0.033 0.000 0.871 52 L CB 0.031 42.103 42.059 0.023 0.000 1.121 52 L HN 0.777 nan 8.230 nan 0.000 0.501 53 I N -0.304 120.296 120.570 0.050 0.000 2.927 53 I HA 0.072 4.242 4.170 0.000 0.000 0.268 53 I C 1.165 177.314 176.117 0.053 0.000 1.153 53 I CA 0.296 61.638 61.300 0.069 0.000 1.459 53 I CB 0.492 38.529 38.000 0.063 0.000 1.149 53 I HN 0.622 nan 8.210 nan 0.000 0.443 54 S N 3.147 118.872 115.700 0.041 0.000 2.513 54 S HA 0.391 4.861 4.470 0.000 0.000 0.276 54 S C -2.276 172.354 174.600 0.050 0.000 1.254 54 S CA -1.401 56.824 58.200 0.042 0.000 1.053 54 S CB 0.612 63.834 63.200 0.036 0.000 0.958 54 S HN 0.185 nan 8.310 nan 0.000 0.491 55 P HA 0.253 nan 4.420 nan 0.000 0.282 55 P C -0.698 176.695 177.300 0.154 0.000 1.274 55 P CA 0.263 63.411 63.100 0.082 0.000 0.770 55 P CB 0.027 31.764 31.700 0.062 0.000 0.867 56 H N 0.601 119.676 119.070 0.008 0.000 4.331 56 H HA -0.156 4.400 4.556 0.000 0.000 0.283 56 H C 0.207 175.539 175.328 0.006 0.000 0.655 56 H CA 0.854 56.905 56.048 0.006 0.000 0.789 56 H CB -0.827 28.938 29.762 0.005 0.000 1.167 56 H HN 0.438 nan 8.280 nan 0.000 0.316 57 V N 4.096 123.856 119.914 -0.256 0.000 3.914 57 V HA -0.370 3.750 4.120 0.000 0.000 0.544 57 V C 0.270 176.341 176.094 -0.038 0.000 0.973 57 V CA 1.448 63.667 62.300 -0.134 0.000 2.144 57 V CB -0.155 31.631 31.823 -0.062 0.000 2.448 57 V HN 1.624 nan 8.190 nan 0.000 0.526 58 N N -0.047 118.639 118.700 -0.023 0.000 2.483 58 N HA -0.146 4.594 4.740 0.000 0.000 0.280 58 N C 0.498 176.002 175.510 -0.011 0.000 1.315 58 N CA 1.237 54.283 53.050 -0.007 0.000 0.637 58 N CB -0.573 37.920 38.487 0.009 0.000 0.893 58 N HN 0.977 nan 8.380 nan 0.000 0.535 59 K N -0.062 120.328 120.400 -0.015 0.000 2.137 59 K HA 0.010 4.330 4.320 0.000 0.000 0.202 59 K C 0.650 177.244 176.600 -0.010 0.000 1.052 59 K CA 1.038 57.316 56.287 -0.015 0.000 0.961 59 K CB 0.089 32.578 32.500 -0.017 0.000 0.741 59 K HN 0.039 nan 8.250 nan 0.000 0.452 60 D N 1.476 121.870 120.400 -0.009 0.000 2.403 60 D HA 0.001 4.641 4.640 0.000 0.000 0.227 60 D C 1.215 177.510 176.300 -0.009 0.000 0.995 60 D CA 0.758 54.753 54.000 -0.009 0.000 0.928 60 D CB 0.173 40.969 40.800 -0.007 0.000 0.887 60 D HN 0.461 nan 8.370 nan 0.000 0.529 61 A N 0.606 123.423 122.820 -0.006 0.000 2.099 61 A HA 0.111 4.431 4.320 0.000 0.000 0.206 61 A C 0.702 178.279 177.584 -0.012 0.000 1.464 61 A CA 0.467 52.503 52.037 -0.002 0.000 0.603 61 A CB 0.126 19.131 19.000 0.008 0.000 1.056 61 A HN 0.114 nan 8.150 nan 0.000 0.492 62 R N -1.100 119.395 120.500 -0.008 0.000 3.577 62 R HA -0.140 4.200 4.340 0.000 0.000 0.589 62 R C -1.485 174.779 176.300 -0.061 0.000 0.309 62 R CA 1.120 57.205 56.100 -0.024 0.000 1.817 62 R CB -1.398 28.884 30.300 -0.031 0.000 1.018 62 R HN 0.793 nan 8.270 nan 0.000 0.587 63 D N 0.367 120.689 120.400 -0.130 0.000 2.836 63 D HA 0.207 4.847 4.640 0.000 0.000 0.215 63 D C -1.238 174.714 176.300 -0.579 0.000 1.255 63 D CA -0.390 53.423 54.000 -0.311 0.000 0.822 63 D CB 1.100 41.747 40.800 -0.255 0.000 1.656 63 D HN 0.316 nan 8.370 nan 0.000 0.511 64 Q N 2.277 121.721 119.800 -0.593 0.000 2.307 64 Q HA 0.514 4.854 4.340 0.000 0.000 0.262 64 Q C -0.979 174.683 176.000 -0.564 0.000 0.961 64 Q CA -0.798 54.716 55.803 -0.482 0.000 0.882 64 Q CB 2.045 30.655 28.738 -0.212 0.000 1.264 64 Q HN 0.415 nan 8.270 nan 0.000 0.446 65 Y N 0.535 120.878 120.300 0.071 0.000 2.361 65 Y HA 0.273 4.823 4.550 0.000 0.000 0.337 65 Y C 0.039 175.982 175.900 0.071 0.000 0.965 65 Y CA -1.111 57.030 58.100 0.069 0.000 1.091 65 Y CB 1.622 40.136 38.460 0.091 0.000 1.182 65 Y HN 0.593 nan 8.280 nan 0.000 0.450 66 E N 2.848 123.123 120.200 0.124 0.000 2.222 66 E HA 0.754 5.104 4.350 0.000 0.000 0.267 66 E C -1.295 175.304 176.600 -0.000 0.000 0.963 66 E CA -0.931 55.470 56.400 0.002 0.000 0.837 66 E CB 2.325 31.997 29.700 -0.046 0.000 1.183 66 E HN 0.643 nan 8.360 nan 0.000 0.403 67 I N 2.150 122.687 120.570 -0.055 0.000 2.537 67 I HA 0.261 4.431 4.170 0.000 0.000 0.276 67 I C -0.291 175.791 176.117 -0.059 0.000 1.063 67 I CA -0.689 60.558 61.300 -0.087 0.000 1.144 67 I CB 1.077 39.081 38.000 0.006 0.000 1.252 67 I HN 0.337 nan 8.210 nan 0.000 0.480 68 R N 3.987 124.445 120.500 -0.071 0.000 2.288 68 R HA 0.281 4.621 4.340 0.000 0.000 0.330 68 R C -0.406 175.941 176.300 0.077 0.000 1.069 68 R CA -0.130 55.981 56.100 0.017 0.000 0.941 68 R CB 0.474 30.799 30.300 0.042 0.000 0.998 68 R HN 0.380 nan 8.270 nan 0.000 0.452 69 T N 4.114 118.787 114.554 0.198 0.000 2.910 69 T HA 0.175 4.525 4.350 0.000 0.000 0.323 69 T C 0.043 174.890 174.700 0.244 0.000 1.091 69 T CA -0.501 61.766 62.100 0.277 0.000 0.960 69 T CB 0.032 69.044 68.868 0.241 0.000 1.024 69 T HN 0.468 nan 8.240 nan 0.000 0.509 70 H N 2.429 121.594 119.070 0.159 0.000 2.671 70 H HA 0.632 5.188 4.556 0.000 0.000 0.372 70 H C 0.319 175.675 175.328 0.047 0.000 1.227 70 H CA -1.032 55.072 56.048 0.094 0.000 1.426 70 H CB 0.721 30.554 29.762 0.119 0.000 1.480 70 H HN 0.503 nan 8.280 nan 0.000 0.611 71 L N -1.215 120.104 121.223 0.160 0.000 2.622 71 L HA 0.709 5.049 4.340 0.000 0.000 0.258 71 L C -1.270 175.628 176.870 0.048 0.000 0.996 71 L CA -1.346 53.540 54.840 0.077 0.000 0.858 71 L CB 2.287 44.377 42.059 0.052 0.000 1.449 71 L HN 0.472 nan 8.230 nan 0.000 0.411 72 R N 1.620 122.138 120.500 0.031 0.000 2.774 72 R HA 0.575 4.915 4.340 0.000 0.000 0.272 72 R C -0.609 175.698 176.300 0.012 0.000 1.000 72 R CA -0.755 55.357 56.100 0.019 0.000 0.906 72 R CB 2.150 32.463 30.300 0.022 0.000 1.227 72 R HN 0.664 nan 8.270 nan 0.000 0.468 73 L N 0.665 121.893 121.223 0.008 0.000 2.641 73 L HA 0.114 4.454 4.340 0.000 0.000 0.207 73 L C 1.396 178.268 176.870 0.004 0.000 1.049 73 L CA 0.769 55.611 54.840 0.005 0.000 0.866 73 L CB -0.433 41.629 42.059 0.004 0.000 1.264 73 L HN 0.569 nan 8.230 nan 0.000 0.483 74 V N -0.379 119.537 119.914 0.004 0.000 0.639 74 V HA -0.388 3.732 4.120 0.000 0.000 0.092 74 V C 0.489 176.584 176.094 0.002 0.000 1.425 74 V CA 1.875 64.177 62.300 0.003 0.000 3.259 74 V CB -1.126 30.699 31.823 0.003 0.000 0.513 74 V HN 0.712 nan 8.190 nan 0.000 0.516 75 D N 0.558 120.959 120.400 0.001 0.000 5.148 75 D HA -0.145 4.495 4.640 0.000 0.000 0.234 75 D C -0.497 175.804 176.300 0.001 0.000 1.348 75 D CA 1.014 55.014 54.000 0.001 0.000 1.228 75 D CB -0.285 40.515 40.800 0.001 0.000 0.664 75 D HN 1.223 nan 8.370 nan 0.000 0.328 76 I N 0.151 120.721 120.570 0.001 0.000 2.662 76 I HA 0.600 4.770 4.170 0.000 0.000 0.291 76 I C 0.136 176.253 176.117 0.000 0.000 1.046 76 I CA -0.421 60.879 61.300 0.001 0.000 1.361 76 I CB 1.370 39.370 38.000 0.000 0.000 1.429 76 I HN 0.073 nan 8.210 nan 0.000 0.558 77 V N 2.654 122.569 119.914 0.000 0.000 3.019 77 V HA 0.475 4.595 4.120 0.000 0.000 0.317 77 V C -0.132 175.962 176.094 0.000 0.000 1.094 77 V CA -0.916 61.384 62.300 0.000 0.000 1.000 77 V CB 1.143 32.966 31.823 0.000 0.000 1.060 77 V HN 0.883 nan 8.190 nan 0.000 0.443 78 E N 1.941 122.141 120.200 0.000 0.000 2.708 78 E HA -0.140 4.210 4.350 0.000 0.000 0.150 78 E C -2.365 174.235 176.600 0.000 0.000 1.853 78 E CA 0.088 56.488 56.400 0.000 0.000 0.643 78 E CB -0.755 28.945 29.700 0.000 0.000 1.078 78 E HN 0.547 nan 8.360 nan 0.000 0.345 79 P HA 0.035 nan 4.420 nan 0.000 0.267 79 P C -0.418 176.882 177.300 -0.000 0.000 1.205 79 P CA -0.057 63.043 63.100 -0.000 0.000 0.765 79 P CB 0.810 32.510 31.700 -0.000 0.000 0.828 80 T N -0.219 114.335 114.554 -0.000 0.000 2.888 80 T HA 0.226 4.576 4.350 0.000 0.000 0.284 80 T C 0.789 175.489 174.700 -0.000 0.000 1.017 80 T CA -0.729 61.371 62.100 -0.000 0.000 1.022 80 T CB 1.438 70.306 68.868 0.000 0.000 1.013 80 T HN 0.227 nan 8.240 nan 0.000 0.465 81 E N 0.450 120.650 120.200 -0.000 0.000 2.461 81 E HA 0.032 4.382 4.350 0.000 0.000 0.196 81 E C 0.688 177.288 176.600 -0.000 0.000 1.129 81 E CA 0.343 56.742 56.400 -0.000 0.000 0.902 81 E CB -0.060 29.640 29.700 -0.000 0.000 0.963 81 E HN 0.627 nan 8.360 nan 0.000 0.503 82 K N -2.019 118.381 120.400 -0.000 0.000 2.286 82 K HA 0.117 4.437 4.320 0.000 0.000 0.203 82 K C 1.944 178.544 176.600 -0.000 0.000 1.078 82 K CA 0.729 57.016 56.287 -0.000 0.000 0.957 82 K CB -0.191 32.309 32.500 -0.000 0.000 1.018 82 K HN -0.106 nan 8.250 nan 0.000 0.484 83 T N 1.518 116.072 114.554 -0.000 0.000 2.778 83 T HA -0.141 4.209 4.350 0.000 0.000 0.269 83 T C 1.887 176.586 174.700 -0.001 0.000 1.050 83 T CA 1.391 63.490 62.100 -0.001 0.000 1.137 83 T CB -0.449 68.419 68.868 -0.000 0.000 0.860 83 T HN -0.088 nan 8.240 nan 0.000 0.468 84 V N 2.167 122.081 119.914 -0.001 0.000 2.439 84 V HA -0.225 3.895 4.120 0.000 0.000 0.253 84 V C 2.072 178.165 176.094 -0.001 0.000 1.074 84 V CA 1.869 64.168 62.300 -0.001 0.000 1.076 84 V CB -0.473 31.350 31.823 -0.001 0.000 0.664 84 V HN 0.549 nan 8.190 nan 0.000 0.461 85 D N -0.283 120.116 120.400 -0.001 0.000 2.379 85 D HA 0.157 4.797 4.640 0.000 0.000 0.218 85 D C 2.155 178.455 176.300 -0.001 0.000 1.006 85 D CA 1.055 55.054 54.000 -0.001 0.000 0.893 85 D CB -0.011 40.788 40.800 -0.001 0.000 1.019 85 D HN 0.433 nan 8.370 nan 0.000 0.503 86 A N 0.974 123.794 122.820 -0.001 0.000 2.245 86 A HA -0.146 4.174 4.320 0.000 0.000 0.217 86 A C 1.998 179.581 177.584 -0.001 0.000 1.171 86 A CA 0.797 52.834 52.037 -0.001 0.000 0.688 86 A CB -0.474 18.526 19.000 -0.001 0.000 0.781 86 A HN 0.082 nan 8.150 nan 0.000 0.479 87 L N -1.329 119.893 121.223 -0.002 0.000 1.937 87 L HA -0.131 4.209 4.340 0.000 0.000 0.213 87 L C 2.709 179.578 176.870 -0.003 0.000 1.077 87 L CA 2.350 57.189 54.840 -0.002 0.000 0.758 87 L CB -0.722 41.336 42.059 -0.003 0.000 0.888 87 L HN 0.383 nan 8.230 nan 0.000 0.433 88 M N -1.367 118.231 119.600 -0.003 0.000 2.192 88 M HA -0.281 4.199 4.480 0.000 0.000 0.259 88 M C 2.303 178.602 176.300 -0.002 0.000 1.071 88 M CA 1.585 56.884 55.300 -0.003 0.000 1.082 88 M CB -0.364 32.234 32.600 -0.002 0.000 1.373 88 M HN 0.080 nan 8.290 nan 0.000 0.408 89 R N 0.357 120.856 120.500 -0.002 0.000 2.061 89 R HA 0.026 4.367 4.340 0.000 0.000 0.230 89 R C 0.200 176.499 176.300 -0.002 0.000 1.140 89 R CA 0.937 57.036 56.100 -0.002 0.000 0.940 89 R CB -0.423 29.876 30.300 -0.001 0.000 0.839 89 R HN 0.283 nan 8.270 nan 0.000 0.429 90 L N 1.839 123.061 121.223 -0.002 0.000 2.288 90 L HA 0.303 4.643 4.340 0.000 0.000 0.283 90 L C -0.563 176.306 176.870 -0.003 0.000 1.072 90 L CA -0.231 54.608 54.840 -0.002 0.000 0.862 90 L CB 0.993 43.051 42.059 -0.001 0.000 1.245 90 L HN 0.310 nan 8.230 nan 0.000 0.432 91 D N 1.718 122.116 120.400 -0.004 0.000 2.912 91 D HA 0.011 4.651 4.640 0.000 0.000 0.297 91 D C 0.121 176.417 176.300 -0.007 0.000 1.636 91 D CA -0.259 53.737 54.000 -0.006 0.000 0.868 91 D CB 0.020 40.816 40.800 -0.006 0.000 1.484 91 D HN 0.121 nan 8.370 nan 0.000 0.423 92 L N 1.389 122.609 121.223 -0.005 0.000 2.341 92 L HA 0.577 4.917 4.340 0.000 0.000 0.185 92 L C 1.353 178.219 176.870 -0.007 0.000 1.091 92 L CA 0.517 55.354 54.840 -0.005 0.000 0.899 92 L CB -1.717 40.340 42.059 -0.003 0.000 1.357 92 L HN 0.421 nan 8.230 nan 0.000 0.535 93 A N -1.103 121.714 122.820 -0.006 0.000 1.616 93 A HA 0.019 4.340 4.320 0.000 0.000 0.208 93 A C 1.090 178.666 177.584 -0.013 0.000 1.293 93 A CA 0.497 52.530 52.037 -0.007 0.000 0.657 93 A CB -1.623 17.373 19.000 -0.007 0.000 1.154 93 A HN 1.331 nan 8.150 nan 0.000 0.202 94 A N 1.948 124.763 122.820 -0.009 0.000 2.248 94 A HA 0.347 4.667 4.320 0.000 0.000 0.210 94 A C 2.109 179.680 177.584 -0.021 0.000 1.174 94 A CA 2.129 54.159 52.037 -0.012 0.000 0.750 94 A CB -0.492 18.506 19.000 -0.004 0.000 0.780 94 A HN 2.225 nan 8.150 nan 0.000 0.478 95 G N -0.394 108.390 108.800 -0.026 0.000 2.510 95 G HA2 0.272 4.232 3.960 0.000 0.000 0.212 95 G HA3 0.272 4.232 3.960 0.000 0.000 0.212 95 G C 0.771 175.608 174.900 -0.106 0.000 1.151 95 G CA 0.677 45.745 45.100 -0.054 0.000 0.817 95 G HN 0.801 nan 8.290 nan 0.000 0.534 96 V N -0.564 119.308 119.914 -0.071 0.000 2.715 96 V HA 0.429 4.549 4.120 0.000 0.000 0.299 96 V C -0.713 175.339 176.094 -0.069 0.000 1.054 96 V CA -1.093 61.162 62.300 -0.074 0.000 1.077 96 V CB 1.619 33.421 31.823 -0.036 0.000 0.972 96 V HN 0.066 nan 8.190 nan 0.000 0.484 97 D N 2.342 122.697 120.400 -0.076 0.000 2.228 97 D HA 0.451 5.091 4.640 0.000 0.000 0.247 97 D C -0.247 176.030 176.300 -0.038 0.000 0.995 97 D CA -0.417 53.548 54.000 -0.059 0.000 0.903 97 D CB 2.293 43.050 40.800 -0.072 0.000 1.205 97 D HN 0.740 nan 8.370 nan 0.000 0.459 98 V N 1.420 121.318 119.914 -0.028 0.000 2.154 98 V HA 0.307 4.427 4.120 0.000 0.000 0.265 98 V C 0.725 176.810 176.094 -0.016 0.000 1.293 98 V CA -0.497 61.791 62.300 -0.019 0.000 1.205 98 V CB 0.167 31.982 31.823 -0.014 0.000 1.306 98 V HN 0.455 nan 8.190 nan 0.000 0.479 99 Q N 2.059 121.849 119.800 -0.017 0.000 2.294 99 Q HA 0.187 4.527 4.340 0.000 0.000 0.222 99 Q C 0.478 176.473 176.000 -0.007 0.000 0.903 99 Q CA -0.279 55.517 55.803 -0.012 0.000 0.966 99 Q CB -0.214 28.517 28.738 -0.012 0.000 1.091 99 Q HN 0.976 nan 8.270 nan 0.000 0.438 100 I N -2.792 117.773 120.570 -0.007 0.000 3.292 100 I HA 0.180 4.350 4.170 0.000 0.000 0.279 100 I C 0.503 176.618 176.117 -0.003 0.000 1.268 100 I CA 0.108 61.406 61.300 -0.005 0.000 1.342 100 I CB 0.442 38.439 38.000 -0.005 0.000 1.366 100 I HN -0.110 nan 8.210 nan 0.000 0.615 101 S N 0.707 116.405 115.700 -0.002 0.000 2.654 101 S HA 0.559 5.029 4.470 0.000 0.000 0.267 101 S C -0.727 173.872 174.600 -0.001 0.000 1.151 101 S CA -0.891 57.308 58.200 -0.001 0.000 0.873 101 S CB -0.117 63.083 63.200 -0.001 0.000 1.181 101 S HN 0.654 nan 8.310 nan 0.000 0.489 102 L N 0.000 121.223 121.223 -0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 102 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502