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 1th7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMNFLAETA HKVLAESLNN LVLVKLKGNK EVRGMLRSYD QHMNLVLSDS DATA SEQUENCE EEIQSDGSGK KLGTIVIRGD NVILISPL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 1 G C 0.000 174.959 174.900 0.098 0.000 0.000 1 G CA 0.000 45.153 45.100 0.088 0.000 0.000 2 A N 2.555 125.432 122.820 0.095 0.000 2.483 2 A HA 0.587 4.906 4.320 -0.001 0.000 0.238 2 A C 1.003 178.564 177.584 -0.037 0.000 1.070 2 A CA 0.091 52.100 52.037 -0.047 0.000 0.770 2 A CB 0.030 18.933 19.000 -0.163 0.000 1.008 2 A HN 0.786 nan 8.150 nan 0.000 0.497 3 M N 2.748 122.306 119.600 -0.071 0.000 2.252 3 M HA -0.022 4.457 4.480 -0.001 0.000 0.348 3 M C 0.833 177.130 176.300 -0.004 0.000 1.334 3 M CA 0.089 55.366 55.300 -0.039 0.000 1.071 3 M CB -0.044 32.513 32.600 -0.071 0.000 1.763 3 M HN 0.795 nan 8.290 nan 0.000 0.452 4 N N 2.213 120.929 118.700 0.027 0.000 2.483 4 N HA -0.071 4.668 4.740 -0.001 0.000 0.264 4 N C 0.408 175.995 175.510 0.127 0.000 1.197 4 N CA 0.235 53.331 53.050 0.077 0.000 0.927 4 N CB 0.464 38.989 38.487 0.064 0.000 1.065 4 N HN 0.600 nan 8.380 nan 0.000 0.461 5 F N 4.229 124.185 119.950 0.009 0.000 2.147 5 F HA -0.163 4.364 4.527 -0.001 0.000 0.301 5 F C 1.595 177.428 175.800 0.056 0.000 1.084 5 F CA 1.518 59.541 58.000 0.037 0.000 1.268 5 F CB 0.168 39.183 39.000 0.026 0.000 1.009 5 F HN 0.603 nan 8.300 nan 0.000 0.486 6 L N -0.294 120.999 121.223 0.117 0.000 2.592 6 L HA 0.230 4.570 4.340 -0.001 0.000 0.227 6 L C 1.212 178.077 176.870 -0.008 0.000 1.127 6 L CA 0.218 55.063 54.840 0.007 0.000 0.884 6 L CB -0.672 41.440 42.059 0.087 0.000 1.065 6 L HN 0.105 nan 8.230 nan 0.000 0.457 7 A N 0.325 123.151 122.820 0.010 0.000 3.091 7 A HA 0.142 4.461 4.320 -0.001 0.000 0.264 7 A C 1.255 178.842 177.584 0.006 0.000 1.673 7 A CA -0.280 51.762 52.037 0.008 0.000 1.362 7 A CB -0.404 18.604 19.000 0.014 0.000 1.137 7 A HN 0.367 nan 8.150 nan 0.000 0.617 8 E N 0.106 120.294 120.200 -0.020 0.000 2.160 8 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 8 E C 1.418 178.014 176.600 -0.007 0.000 0.991 8 E CA 1.748 58.131 56.400 -0.028 0.000 0.810 8 E CB -0.105 29.550 29.700 -0.075 0.000 0.742 8 E HN 0.678 nan 8.360 nan 0.000 0.466 9 T N 0.843 115.391 114.554 -0.011 0.000 2.777 9 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 9 T C 2.013 176.709 174.700 -0.007 0.000 1.040 9 T CA 1.185 63.277 62.100 -0.013 0.000 1.141 9 T CB -0.166 68.692 68.868 -0.015 0.000 0.868 9 T HN 0.269 nan 8.240 nan 0.000 0.444 10 A N 1.242 124.061 122.820 -0.001 0.000 1.898 10 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 10 A C 2.170 179.752 177.584 -0.004 0.000 1.181 10 A CA 1.656 53.683 52.037 -0.016 0.000 0.620 10 A CB -0.880 18.106 19.000 -0.022 0.000 0.819 10 A HN 0.514 nan 8.150 nan 0.000 0.442 11 H N 0.277 119.299 119.070 -0.081 0.000 2.353 11 H HA -0.093 4.463 4.556 -0.001 0.000 0.300 11 H C 1.963 177.231 175.328 -0.100 0.000 1.090 11 H CA 1.969 57.970 56.048 -0.080 0.000 1.327 11 H CB -0.191 29.543 29.762 -0.047 0.000 1.383 11 H HN 0.571 nan 8.280 nan 0.000 0.508 12 K N 0.011 120.446 120.400 0.057 0.000 2.097 12 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 12 K C 2.174 178.754 176.600 -0.033 0.000 1.049 12 K CA 1.214 57.489 56.287 -0.020 0.000 0.933 12 K CB 0.037 32.512 32.500 -0.041 0.000 0.717 12 K HN 0.090 nan 8.250 nan 0.000 0.442 13 V N 1.784 121.669 119.914 -0.047 0.000 2.295 13 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 13 V C 2.308 178.328 176.094 -0.124 0.000 1.049 13 V CA 1.640 63.898 62.300 -0.071 0.000 1.024 13 V CB -0.345 31.437 31.823 -0.069 0.000 0.648 13 V HN 0.330 nan 8.190 nan 0.000 0.447 14 L N -0.108 120.979 121.223 -0.226 0.000 2.056 14 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 14 L C 2.771 179.420 176.870 -0.368 0.000 1.078 14 L CA 1.447 56.001 54.840 -0.477 0.000 0.749 14 L CB -0.872 40.576 42.059 -1.018 0.000 0.901 14 L HN 0.352 nan 8.230 nan 0.000 0.433 15 A N 0.150 122.890 122.820 -0.133 0.000 1.908 15 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 15 A C 2.120 179.740 177.584 0.059 0.000 1.181 15 A CA 1.816 53.925 52.037 0.119 0.000 0.627 15 A CB -0.464 18.607 19.000 0.118 0.000 0.818 15 A HN 0.476 nan 8.150 nan 0.000 0.445 16 E N -0.257 119.942 120.200 -0.000 0.000 2.358 16 E HA -0.030 4.320 4.350 -0.001 0.000 0.195 16 E C 1.783 178.383 176.600 -0.001 0.000 1.010 16 E CA 0.801 57.200 56.400 -0.001 0.000 0.856 16 E CB -0.017 29.673 29.700 -0.016 0.000 0.795 16 E HN 0.548 nan 8.360 nan 0.000 0.504 17 S N 0.603 116.292 115.700 -0.020 0.000 2.527 17 S HA 0.072 4.542 4.470 -0.001 0.000 0.222 17 S C 0.807 175.422 174.600 0.025 0.000 0.985 17 S CA -0.041 58.151 58.200 -0.014 0.000 0.921 17 S CB 0.109 63.279 63.200 -0.051 0.000 0.772 17 S HN 0.171 nan 8.310 nan 0.000 0.529 18 L N 2.598 123.860 121.223 0.066 0.000 2.525 18 L HA 0.034 4.374 4.340 -0.001 0.000 0.278 18 L C 0.380 177.289 176.870 0.065 0.000 1.218 18 L CA 0.294 55.199 54.840 0.109 0.000 0.878 18 L CB -0.153 42.006 42.059 0.166 0.000 1.127 18 L HN 0.394 nan 8.230 nan 0.000 0.492 19 N N 1.380 120.115 118.700 0.057 0.000 2.741 19 N HA -0.206 4.534 4.740 -0.001 0.000 0.250 19 N C -0.783 174.743 175.510 0.027 0.000 1.115 19 N CA 0.279 53.352 53.050 0.038 0.000 0.724 19 N CB -0.835 37.672 38.487 0.034 0.000 1.090 19 N HN 0.611 nan 8.380 nan 0.000 0.558 20 N N 0.079 118.795 118.700 0.026 0.000 2.455 20 N HA 0.447 5.186 4.740 -0.001 0.000 0.278 20 N C -0.588 174.931 175.510 0.014 0.000 1.291 20 N CA -0.618 52.442 53.050 0.016 0.000 0.780 20 N CB 1.331 39.825 38.487 0.011 0.000 1.520 20 N HN -0.031 nan 8.380 nan 0.000 0.486 21 L N 1.191 122.420 121.223 0.009 0.000 2.416 21 L HA 0.349 4.688 4.340 -0.001 0.000 0.272 21 L C 0.242 177.114 176.870 0.004 0.000 1.161 21 L CA -0.320 54.525 54.840 0.008 0.000 0.845 21 L CB 0.566 42.629 42.059 0.005 0.000 1.119 21 L HN 0.308 nan 8.230 nan 0.000 0.464 22 V N 1.775 121.692 119.914 0.005 0.000 3.114 22 V HA 0.616 4.735 4.120 -0.001 0.000 0.308 22 V C -1.092 175.003 176.094 0.002 0.000 1.168 22 V CA -1.030 61.271 62.300 0.001 0.000 1.015 22 V CB 2.169 33.992 31.823 -0.000 0.000 1.050 22 V HN 0.521 nan 8.190 nan 0.000 0.433 23 L N 3.315 124.537 121.223 -0.001 0.000 2.313 23 L HA 0.837 5.176 4.340 -0.001 0.000 0.283 23 L C -0.675 176.196 176.870 0.000 0.000 1.013 23 L CA -0.204 54.636 54.840 0.001 0.000 0.816 23 L CB 1.643 43.701 42.059 -0.001 0.000 1.236 23 L HN 0.680 nan 8.230 nan 0.000 0.419 24 V N 4.569 124.485 119.914 0.004 0.000 2.409 24 V HA 0.482 4.601 4.120 -0.001 0.000 0.291 24 V C -0.225 175.872 176.094 0.005 0.000 1.020 24 V CA -0.844 61.459 62.300 0.005 0.000 0.848 24 V CB 1.404 33.233 31.823 0.010 0.000 0.990 24 V HN 0.701 nan 8.190 nan 0.000 0.430 25 K N 5.207 125.608 120.400 0.003 0.000 2.227 25 K HA 0.664 4.984 4.320 -0.001 0.000 0.280 25 K C -1.016 175.587 176.600 0.005 0.000 1.041 25 K CA -0.011 56.278 56.287 0.003 0.000 0.905 25 K CB 0.615 33.116 32.500 0.002 0.000 1.068 25 K HN 0.621 nan 8.250 nan 0.000 0.470 26 L N 3.069 124.296 121.223 0.006 0.000 2.304 26 L HA 0.512 4.851 4.340 -0.001 0.000 0.268 26 L C 0.403 177.277 176.870 0.005 0.000 1.010 26 L CA -1.308 53.536 54.840 0.007 0.000 0.813 26 L CB 1.543 43.606 42.059 0.007 0.000 1.315 26 L HN 0.552 nan 8.230 nan 0.000 0.445 27 K N 0.154 120.557 120.400 0.005 0.000 2.234 27 K HA 0.238 4.557 4.320 -0.001 0.000 0.251 27 K C 0.864 177.466 176.600 0.003 0.000 1.011 27 K CA 0.695 56.984 56.287 0.004 0.000 0.889 27 K CB 0.078 32.580 32.500 0.004 0.000 1.011 27 K HN 0.878 nan 8.250 nan 0.000 0.505 28 G N 1.400 110.201 108.800 0.003 0.000 2.153 28 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.252 28 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.252 28 G C 0.214 175.115 174.900 0.002 0.000 0.994 28 G CA 0.366 45.467 45.100 0.002 0.000 0.698 28 G HN 0.815 nan 8.290 nan 0.000 0.521 29 N N -1.073 117.628 118.700 0.002 0.000 2.738 29 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 29 N C 0.102 175.614 175.510 0.002 0.000 1.047 29 N CA 1.952 55.003 53.050 0.002 0.000 0.707 29 N CB -0.782 37.706 38.487 0.002 0.000 0.937 29 N HN 0.888 nan 8.380 nan 0.000 0.545 30 K N 0.750 121.151 120.400 0.003 0.000 2.156 30 K HA 0.527 4.847 4.320 -0.001 0.000 0.250 30 K C -0.332 176.270 176.600 0.004 0.000 0.955 30 K CA -0.562 55.727 56.287 0.003 0.000 0.855 30 K CB 1.446 33.949 32.500 0.004 0.000 1.101 30 K HN 0.158 nan 8.250 nan 0.000 0.434 31 E N 1.126 121.328 120.200 0.004 0.000 2.290 31 E HA 0.319 4.669 4.350 -0.001 0.000 0.274 31 E C -1.442 175.161 176.600 0.005 0.000 0.889 31 E CA -0.904 55.499 56.400 0.004 0.000 0.760 31 E CB 2.421 32.122 29.700 0.003 0.000 1.206 31 E HN 0.388 nan 8.360 nan 0.000 0.419 32 V N 0.001 119.918 119.914 0.006 0.000 2.876 32 V HA 0.735 4.854 4.120 -0.001 0.000 0.312 32 V C -0.691 175.407 176.094 0.007 0.000 1.085 32 V CA -0.975 61.329 62.300 0.007 0.000 0.945 32 V CB 2.100 33.929 31.823 0.009 0.000 1.017 32 V HN 0.694 nan 8.190 nan 0.000 0.428 33 R N 1.488 121.992 120.500 0.007 0.000 2.686 33 R HA 0.869 5.208 4.340 -0.001 0.000 0.286 33 R C -0.199 176.106 176.300 0.009 0.000 0.969 33 R CA 0.283 56.387 56.100 0.007 0.000 0.898 33 R CB 2.113 32.416 30.300 0.005 0.000 1.183 33 R HN 1.518 nan 8.270 nan 0.000 0.456 34 G N 2.327 111.133 108.800 0.011 0.000 2.342 34 G HA2 0.208 4.167 3.960 -0.001 0.000 0.297 34 G HA3 0.208 4.167 3.960 -0.001 0.000 0.297 34 G C -1.448 173.461 174.900 0.016 0.000 1.313 34 G CA -0.896 44.212 45.100 0.013 0.000 0.830 34 G HN 0.331 nan 8.290 nan 0.000 0.506 35 M N 1.018 120.629 119.600 0.018 0.000 2.146 35 M HA 0.296 4.776 4.480 -0.001 0.000 0.352 35 M C -0.073 176.245 176.300 0.031 0.000 1.343 35 M CA -0.643 54.670 55.300 0.022 0.000 1.115 35 M CB 0.779 33.391 32.600 0.020 0.000 1.657 35 M HN 0.458 nan 8.290 nan 0.000 0.471 36 L N 6.088 127.334 121.223 0.038 0.000 2.418 36 L HA 0.107 4.447 4.340 -0.001 0.000 0.274 36 L C 0.982 177.895 176.870 0.072 0.000 1.135 36 L CA 0.821 55.697 54.840 0.060 0.000 0.870 36 L CB 0.141 42.240 42.059 0.067 0.000 1.154 36 L HN 0.548 nan 8.230 nan 0.000 0.462 37 R N 2.232 122.773 120.500 0.069 0.000 2.373 37 R HA 0.348 4.688 4.340 -0.001 0.000 0.221 37 R C -0.098 176.234 176.300 0.054 0.000 0.893 37 R CA 0.136 56.270 56.100 0.056 0.000 1.049 37 R CB 0.223 30.544 30.300 0.034 0.000 1.119 37 R HN 0.638 nan 8.270 nan 0.000 0.535 38 S N -0.171 115.575 115.700 0.077 0.000 2.543 38 S HA 0.570 5.040 4.470 -0.001 0.000 0.274 38 S C -2.000 172.661 174.600 0.102 0.000 1.149 38 S CA -0.738 57.477 58.200 0.025 0.000 0.866 38 S CB 1.010 64.201 63.200 -0.015 0.000 1.111 38 S HN 0.206 nan 8.310 nan 0.000 0.457 39 Y N 1.004 121.310 120.300 0.010 0.000 2.624 39 Y HA 0.799 5.348 4.550 -0.001 0.000 0.334 39 Y C -1.256 174.635 175.900 -0.015 0.000 1.155 39 Y CA -0.935 57.164 58.100 -0.001 0.000 1.046 39 Y CB 0.648 39.102 38.460 -0.009 0.000 1.316 39 Y HN 0.692 nan 8.280 nan 0.000 0.457 40 D N -0.186 120.271 120.400 0.095 0.000 2.744 40 D HA 0.142 4.782 4.640 -0.001 0.000 0.304 40 D C 0.692 177.015 176.300 0.039 0.000 1.179 40 D CA -0.540 53.457 54.000 -0.004 0.000 1.024 40 D CB 0.495 41.279 40.800 -0.027 0.000 1.453 40 D HN 0.639 nan 8.370 nan 0.000 0.529 41 Q N -0.364 119.372 119.800 -0.107 0.000 2.364 41 Q HA -0.191 4.148 4.340 -0.001 0.000 0.209 41 Q C 0.130 175.979 176.000 -0.251 0.000 0.977 41 Q CA 1.465 57.144 55.803 -0.208 0.000 0.885 41 Q CB -0.512 28.045 28.738 -0.301 0.000 0.941 41 Q HN 0.580 nan 8.270 nan 0.000 0.464 42 H N 0.212 119.298 119.070 0.028 0.000 2.586 42 H HA 0.322 4.878 4.556 -0.000 0.000 0.273 42 H C 0.470 175.814 175.328 0.027 0.000 0.997 42 H CA 0.401 56.462 56.048 0.022 0.000 1.177 42 H CB 0.291 30.063 29.762 0.016 0.000 1.471 42 H HN 0.249 nan 8.280 nan 0.000 0.538 43 M N 0.208 119.879 119.600 0.119 0.000 2.818 43 M HA -0.206 4.274 4.480 -0.001 0.000 0.204 43 M C -0.687 175.674 176.300 0.102 0.000 0.552 43 M CA 0.268 55.628 55.300 0.100 0.000 0.687 43 M CB -1.381 31.256 32.600 0.063 0.000 2.512 43 M HN 0.168 nan 8.290 nan 0.000 0.563 44 N N 1.952 120.721 118.700 0.115 0.000 2.497 44 N HA 0.598 5.338 4.740 -0.001 0.000 0.268 44 N C -0.377 175.183 175.510 0.083 0.000 1.171 44 N CA 0.396 53.497 53.050 0.084 0.000 0.948 44 N CB 0.833 39.366 38.487 0.077 0.000 1.069 44 N HN 0.392 nan 8.380 nan 0.000 0.460 45 L N 0.685 121.949 121.223 0.068 0.000 2.283 45 L HA 0.699 5.039 4.340 -0.001 0.000 0.259 45 L C -0.362 176.539 176.870 0.051 0.000 1.027 45 L CA -1.166 53.719 54.840 0.076 0.000 0.828 45 L CB 1.796 43.900 42.059 0.076 0.000 1.380 45 L HN 0.013 nan 8.230 nan 0.000 0.425 46 V N 2.117 122.063 119.914 0.053 0.000 2.577 46 V HA 0.506 4.625 4.120 -0.001 0.000 0.303 46 V C -0.550 175.568 176.094 0.040 0.000 1.042 46 V CA -0.330 61.992 62.300 0.037 0.000 0.872 46 V CB 2.203 34.042 31.823 0.027 0.000 0.998 46 V HN 0.451 nan 8.190 nan 0.000 0.423 47 L N 4.027 125.269 121.223 0.031 0.000 2.362 47 L HA 0.780 5.119 4.340 -0.001 0.000 0.271 47 L C 0.063 176.946 176.870 0.021 0.000 1.002 47 L CA -0.391 54.466 54.840 0.028 0.000 0.818 47 L CB 2.480 44.553 42.059 0.024 0.000 1.298 47 L HN 0.773 nan 8.230 nan 0.000 0.420 48 S N -0.635 115.077 115.700 0.020 0.000 2.607 48 S HA 0.431 4.901 4.470 -0.001 0.000 0.303 48 S C -0.285 174.323 174.600 0.014 0.000 1.086 48 S CA -0.656 57.554 58.200 0.016 0.000 0.995 48 S CB 1.888 65.097 63.200 0.015 0.000 1.084 48 S HN 0.757 nan 8.310 nan 0.000 0.507 49 D N 0.631 121.038 120.400 0.011 0.000 2.751 49 D HA -0.146 4.493 4.640 -0.001 0.000 0.233 49 D C 0.124 176.429 176.300 0.009 0.000 1.149 49 D CA 1.415 55.421 54.000 0.009 0.000 0.682 49 D CB -1.856 38.950 40.800 0.009 0.000 1.068 49 D HN 0.794 nan 8.370 nan 0.000 0.429 50 S N 0.058 115.764 115.700 0.010 0.000 2.652 50 S HA 0.566 5.036 4.470 -0.001 0.000 0.270 50 S C 0.098 174.703 174.600 0.008 0.000 1.243 50 S CA -0.613 57.593 58.200 0.010 0.000 0.999 50 S CB 2.648 65.855 63.200 0.011 0.000 0.973 50 S HN 0.315 nan 8.310 nan 0.000 0.544 51 E N -0.231 119.973 120.200 0.007 0.000 2.343 51 E HA 0.358 4.707 4.350 -0.001 0.000 0.278 51 E C -1.440 175.164 176.600 0.006 0.000 0.910 51 E CA -0.857 55.546 56.400 0.006 0.000 0.757 51 E CB 1.371 31.074 29.700 0.005 0.000 1.218 51 E HN 0.733 nan 8.360 nan 0.000 0.435 52 E N 3.760 123.963 120.200 0.005 0.000 2.105 52 E HA 0.124 4.474 4.350 -0.001 0.000 0.285 52 E C -0.178 176.424 176.600 0.004 0.000 1.055 52 E CA -0.725 55.677 56.400 0.005 0.000 0.843 52 E CB 0.552 30.254 29.700 0.004 0.000 1.067 52 E HN 0.392 nan 8.360 nan 0.000 0.398 53 I N 4.689 125.261 120.570 0.004 0.000 2.671 53 I HA -0.051 4.118 4.170 -0.001 0.000 0.285 53 I C 0.685 176.804 176.117 0.002 0.000 1.148 53 I CA 0.389 61.691 61.300 0.003 0.000 1.386 53 I CB -0.166 37.835 38.000 0.003 0.000 1.406 53 I HN 0.630 nan 8.210 nan 0.000 0.540 54 Q N 3.489 123.290 119.800 0.002 0.000 2.500 54 Q HA 0.126 4.466 4.340 -0.001 0.000 0.215 54 Q C 1.421 177.422 176.000 0.002 0.000 1.062 54 Q CA 0.126 55.930 55.803 0.002 0.000 0.996 54 Q CB 0.565 29.304 28.738 0.002 0.000 1.239 54 Q HN 0.616 nan 8.270 nan 0.000 0.578 55 S N -0.017 115.684 115.700 0.001 0.000 2.423 55 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 55 S C 0.840 175.441 174.600 0.001 0.000 1.014 55 S CA 1.614 59.815 58.200 0.001 0.000 0.965 55 S CB -0.199 63.002 63.200 0.001 0.000 0.785 55 S HN 0.703 nan 8.310 nan 0.000 0.495 56 D N -1.099 119.301 120.400 0.001 0.000 2.277 56 D HA 0.258 4.897 4.640 -0.001 0.000 0.208 56 D C 1.479 177.779 176.300 0.001 0.000 0.962 56 D CA 1.065 55.065 54.000 0.001 0.000 0.865 56 D CB -0.409 40.391 40.800 0.001 0.000 0.939 56 D HN 0.484 nan 8.370 nan 0.000 0.510 57 G N -0.268 108.533 108.800 0.001 0.000 2.699 57 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.198 57 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.198 57 G C 0.672 175.573 174.900 0.001 0.000 1.033 57 G CA 0.138 45.239 45.100 0.001 0.000 0.728 57 G HN 0.722 nan 8.290 nan 0.000 0.484 58 S N 0.208 115.909 115.700 0.002 0.000 2.650 58 S HA 0.586 5.056 4.470 -0.001 0.000 0.251 58 S C 0.556 175.157 174.600 0.002 0.000 1.325 58 S CA 0.748 58.949 58.200 0.002 0.000 0.967 58 S CB 1.292 64.493 63.200 0.002 0.000 1.000 58 S HN 1.981 nan 8.310 nan 0.000 0.584 59 G N -0.497 108.304 108.800 0.002 0.000 2.753 59 G HA2 0.474 4.434 3.960 -0.001 0.000 0.295 59 G HA3 0.474 4.434 3.960 -0.001 0.000 0.295 59 G C -1.439 173.463 174.900 0.003 0.000 1.437 59 G CA -0.950 44.152 45.100 0.003 0.000 1.094 59 G HN 0.790 nan 8.290 nan 0.000 0.540 60 K N 1.989 122.391 120.400 0.003 0.000 2.297 60 K HA 0.278 4.597 4.320 -0.001 0.000 0.286 60 K C 0.058 176.660 176.600 0.004 0.000 1.053 60 K CA -0.706 55.583 56.287 0.003 0.000 0.940 60 K CB 0.507 33.008 32.500 0.003 0.000 1.019 60 K HN 0.190 nan 8.250 nan 0.000 0.475 61 K N 4.360 124.762 120.400 0.004 0.000 2.368 61 K HA 0.061 4.380 4.320 -0.001 0.000 0.282 61 K C 0.414 177.017 176.600 0.005 0.000 1.035 61 K CA -0.079 56.211 56.287 0.004 0.000 0.973 61 K CB 0.708 33.210 32.500 0.004 0.000 0.957 61 K HN 0.510 nan 8.250 nan 0.000 0.474 62 L N 1.186 122.412 121.223 0.006 0.000 2.717 62 L HA 0.148 4.488 4.340 -0.001 0.000 0.239 62 L C 1.239 178.113 176.870 0.006 0.000 1.086 62 L CA 1.102 55.946 54.840 0.006 0.000 0.897 62 L CB -0.331 41.732 42.059 0.007 0.000 1.214 62 L HN 1.075 nan 8.230 nan 0.000 0.508 63 G N -0.259 108.545 108.800 0.007 0.000 2.514 63 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.265 63 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.265 63 G C 0.084 174.989 174.900 0.009 0.000 1.150 63 G CA 0.031 45.136 45.100 0.007 0.000 0.959 63 G HN 0.106 nan 8.290 nan 0.000 0.556 64 T N 1.913 116.472 114.554 0.009 0.000 2.771 64 T HA 0.572 4.922 4.350 -0.001 0.000 0.291 64 T C 0.441 175.148 174.700 0.010 0.000 0.954 64 T CA 0.722 62.828 62.100 0.010 0.000 1.045 64 T CB 0.487 69.360 68.868 0.010 0.000 0.917 64 T HN 1.127 nan 8.240 nan 0.000 0.484 65 I N -0.265 120.313 120.570 0.013 0.000 2.647 65 I HA 0.777 4.946 4.170 -0.001 0.000 0.295 65 I C -1.050 175.076 176.117 0.016 0.000 1.078 65 I CA -1.429 59.878 61.300 0.013 0.000 1.048 65 I CB 2.029 40.036 38.000 0.012 0.000 1.239 65 I HN 0.188 nan 8.210 nan 0.000 0.421 66 V N 6.152 126.074 119.914 0.014 0.000 2.370 66 V HA 0.463 4.583 4.120 -0.001 0.000 0.279 66 V C 0.117 176.221 176.094 0.017 0.000 1.029 66 V CA -0.322 61.988 62.300 0.017 0.000 0.870 66 V CB 1.397 33.227 31.823 0.013 0.000 0.984 66 V HN 0.519 nan 8.190 nan 0.000 0.451 67 I N 4.799 125.383 120.570 0.023 0.000 2.339 67 I HA 0.478 4.647 4.170 -0.001 0.000 0.290 67 I C 0.398 176.531 176.117 0.026 0.000 0.994 67 I CA -0.612 60.701 61.300 0.023 0.000 1.191 67 I CB 1.460 39.475 38.000 0.026 0.000 1.343 67 I HN 0.546 nan 8.210 nan 0.000 0.458 68 R N 3.864 124.375 120.500 0.019 0.000 2.401 68 R HA 0.180 4.520 4.340 -0.001 0.000 0.299 68 R C 1.348 177.662 176.300 0.024 0.000 1.064 68 R CA 0.261 56.372 56.100 0.017 0.000 1.000 68 R CB 1.031 31.334 30.300 0.006 0.000 0.973 68 R HN 0.868 nan 8.270 nan 0.000 0.438 69 G N 3.082 111.905 108.800 0.038 0.000 2.450 69 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.220 69 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.220 69 G C 0.596 175.518 174.900 0.035 0.000 1.130 69 G CA 1.012 46.143 45.100 0.051 0.000 0.760 69 G HN 0.788 nan 8.290 nan 0.000 0.557 70 D N 0.642 121.052 120.400 0.017 0.000 2.265 70 D HA -0.083 4.557 4.640 -0.001 0.000 0.208 70 D C 1.890 178.196 176.300 0.010 0.000 0.977 70 D CA 0.814 54.819 54.000 0.008 0.000 0.871 70 D CB 0.040 40.835 40.800 -0.008 0.000 0.925 70 D HN 0.270 nan 8.370 nan 0.000 0.485 71 N N -0.025 118.682 118.700 0.012 0.000 2.280 71 N HA 0.028 4.768 4.740 -0.001 0.000 0.192 71 N C -0.334 175.184 175.510 0.012 0.000 1.109 71 N CA 0.054 53.110 53.050 0.010 0.000 0.855 71 N CB 1.038 39.530 38.487 0.008 0.000 0.974 71 N HN 0.065 nan 8.380 nan 0.000 0.482 72 V N 1.965 121.890 119.914 0.017 0.000 2.530 72 V HA 0.169 4.289 4.120 -0.001 0.000 0.282 72 V C 1.603 177.704 176.094 0.013 0.000 1.048 72 V CA -0.044 62.266 62.300 0.017 0.000 0.997 72 V CB 1.391 33.227 31.823 0.023 0.000 0.987 72 V HN 0.044 nan 8.190 nan 0.000 0.477 73 I N 4.557 125.132 120.570 0.009 0.000 2.685 73 I HA 0.196 4.365 4.170 -0.001 0.000 0.251 73 I C 0.132 176.251 176.117 0.003 0.000 1.102 73 I CA 0.764 62.068 61.300 0.006 0.000 1.442 73 I CB 0.422 38.425 38.000 0.004 0.000 1.194 73 I HN 0.564 nan 8.210 nan 0.000 0.448 74 L N -1.267 119.957 121.223 0.001 0.000 2.622 74 L HA 0.647 4.987 4.340 -0.001 0.000 0.258 74 L C -1.297 175.570 176.870 -0.006 0.000 0.996 74 L CA -0.673 54.165 54.840 -0.004 0.000 0.858 74 L CB 1.825 43.881 42.059 -0.006 0.000 1.449 74 L HN -0.118 nan 8.230 nan 0.000 0.411 75 I N 1.187 121.748 120.570 -0.014 0.000 2.498 75 I HA 0.681 4.851 4.170 -0.001 0.000 0.290 75 I C -0.500 175.604 176.117 -0.023 0.000 1.032 75 I CA -0.516 60.774 61.300 -0.018 0.000 1.073 75 I CB 2.125 40.108 38.000 -0.028 0.000 1.251 75 I HN 0.735 nan 8.210 nan 0.000 0.426 76 S N 7.100 122.790 115.700 -0.018 0.000 2.707 76 S HA 0.563 5.032 4.470 -0.001 0.000 0.303 76 S C -2.708 171.882 174.600 -0.017 0.000 1.132 76 S CA -1.435 56.754 58.200 -0.018 0.000 1.046 76 S CB 1.404 64.597 63.200 -0.012 0.000 1.004 76 S HN 0.188 nan 8.310 nan 0.000 0.483 77 P HA 0.234 nan 4.420 nan 0.000 0.268 77 P C -0.617 176.676 177.300 -0.011 0.000 1.204 77 P CA -0.171 62.919 63.100 -0.017 0.000 0.768 77 P CB 0.467 32.154 31.700 -0.023 0.000 0.842 78 L N 0.000 121.219 121.223 -0.007 0.000 2.949 78 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 78 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 78 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502