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 1nfh_1_B DATA FIRST_RESID 4 DATA SEQUENCE HVVYVGNKPV MNYVLATLTQ LNEGADEVVI KARGRAISRA VDVAEIVRNR DATA SEQUENCE FMPGVKVKEI KIDTEELESE QGRRSNVSTI EIVLAK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.281 175.328 -0.078 0.000 0.993 4 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 4 H CB 0.000 29.744 29.762 -0.031 0.000 1.292 5 V N 1.053 120.976 119.914 0.014 0.000 3.765 5 V HA -0.178 3.941 4.120 -0.000 0.000 0.536 5 V C -0.741 175.212 176.094 -0.235 0.000 0.682 5 V CA 0.424 62.613 62.300 -0.184 0.000 2.098 5 V CB -1.108 30.483 31.823 -0.385 0.000 2.497 5 V HN 0.265 nan 8.190 nan 0.000 0.519 6 V N 5.802 125.514 119.914 -0.336 0.000 2.509 6 V HA 0.462 4.582 4.120 -0.000 0.000 0.289 6 V C -0.464 175.437 176.094 -0.322 0.000 1.026 6 V CA -0.409 61.758 62.300 -0.223 0.000 0.872 6 V CB 1.645 33.433 31.823 -0.059 0.000 1.017 6 V HN 0.946 nan 8.190 nan 0.000 0.436 7 Y N 3.256 123.548 120.300 -0.013 0.000 2.436 7 Y HA 0.361 4.911 4.550 -0.000 0.000 0.343 7 Y C 0.538 176.303 175.900 -0.225 0.000 1.008 7 Y CA -0.464 57.591 58.100 -0.075 0.000 1.241 7 Y CB 1.178 39.624 38.460 -0.024 0.000 1.153 7 Y HN 0.387 nan 8.280 nan 0.000 0.521 8 V N 5.094 124.839 119.914 -0.281 0.000 2.353 8 V HA 0.330 4.450 4.120 -0.000 0.000 0.264 8 V C 0.654 176.469 176.094 -0.465 0.000 1.049 8 V CA 0.071 61.880 62.300 -0.819 0.000 0.896 8 V CB 0.383 31.832 31.823 -0.623 0.000 1.025 8 V HN 1.059 nan 8.190 nan 0.000 0.475 9 G N 3.315 111.902 108.800 -0.355 0.000 3.387 9 G HA2 0.140 4.100 3.960 -0.000 0.000 0.195 9 G HA3 0.140 4.100 3.960 -0.000 0.000 0.195 9 G C 0.557 175.546 174.900 0.149 0.000 1.853 9 G CA -0.106 45.016 45.100 0.038 0.000 0.879 9 G HN 0.547 nan 8.290 nan 0.000 0.651 10 N N -0.012 118.831 118.700 0.238 0.000 2.159 10 N HA 0.148 4.888 4.740 -0.000 0.000 0.217 10 N C 0.323 175.948 175.510 0.191 0.000 1.223 10 N CA -0.039 53.124 53.050 0.188 0.000 0.896 10 N CB 1.147 39.696 38.487 0.102 0.000 1.064 10 N HN 0.319 nan 8.380 nan 0.000 0.518 11 K N 1.509 122.045 120.400 0.228 0.000 2.188 11 K HA 0.150 4.470 4.320 -0.000 0.000 0.246 11 K C -2.395 174.171 176.600 -0.056 0.000 1.026 11 K CA -1.068 55.215 56.287 -0.007 0.000 0.871 11 K CB -0.263 32.108 32.500 -0.216 0.000 1.042 11 K HN -0.135 nan 8.250 nan 0.000 0.509 12 P HA -0.076 nan 4.420 nan 0.000 0.263 12 P C 0.633 177.867 177.300 -0.111 0.000 1.195 12 P CA 0.079 63.134 63.100 -0.075 0.000 0.762 12 P CB 0.521 32.176 31.700 -0.074 0.000 0.799 13 V N 3.132 123.077 119.914 0.051 0.000 2.357 13 V HA -0.328 3.792 4.120 -0.000 0.000 0.257 13 V C 2.165 178.315 176.094 0.093 0.000 1.082 13 V CA 2.165 64.560 62.300 0.159 0.000 1.078 13 V CB -1.042 30.865 31.823 0.140 0.000 0.663 13 V HN 0.587 nan 8.190 nan 0.000 0.455 14 M N 0.769 120.387 119.600 0.029 0.000 2.213 14 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 14 M C 1.846 178.121 176.300 -0.041 0.000 1.062 14 M CA 1.560 56.880 55.300 0.034 0.000 1.105 14 M CB -0.907 31.706 32.600 0.021 0.000 1.385 14 M HN 0.423 nan 8.290 nan 0.000 0.417 15 N N -0.798 117.792 118.700 -0.184 0.000 2.120 15 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 15 N C 1.770 177.177 175.510 -0.170 0.000 1.024 15 N CA 1.778 54.679 53.050 -0.250 0.000 0.852 15 N CB -0.687 37.536 38.487 -0.440 0.000 1.003 15 N HN 0.570 nan 8.380 nan 0.000 0.424 16 Y N 0.890 121.211 120.300 0.035 0.000 2.200 16 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 16 Y C 2.604 178.528 175.900 0.039 0.000 1.137 16 Y CA 0.748 58.868 58.100 0.034 0.000 1.163 16 Y CB -0.450 38.032 38.460 0.036 0.000 0.988 16 Y HN -0.081 nan 8.280 nan 0.000 0.518 17 V N -0.171 119.865 119.914 0.203 0.000 2.307 17 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 17 V C 2.125 178.284 176.094 0.108 0.000 1.045 17 V CA 1.487 63.896 62.300 0.183 0.000 1.024 17 V CB -0.758 31.237 31.823 0.287 0.000 0.651 17 V HN 0.424 nan 8.190 nan 0.000 0.449 18 L N 1.211 122.462 121.223 0.047 0.000 1.997 18 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 18 L C 2.749 179.621 176.870 0.003 0.000 1.074 18 L CA 3.225 58.053 54.840 -0.019 0.000 0.763 18 L CB -1.743 40.287 42.059 -0.048 0.000 0.890 18 L HN 0.513 nan 8.230 nan 0.000 0.434 19 A N -1.510 121.329 122.820 0.032 0.000 1.972 19 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 19 A C 2.175 179.779 177.584 0.034 0.000 1.169 19 A CA 2.136 54.197 52.037 0.040 0.000 0.635 19 A CB -0.819 18.230 19.000 0.081 0.000 0.810 19 A HN 0.571 nan 8.150 nan 0.000 0.446 20 T N 0.550 115.136 114.554 0.053 0.000 2.701 20 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 20 T C 1.860 176.568 174.700 0.014 0.000 1.040 20 T CA 1.360 63.481 62.100 0.034 0.000 1.147 20 T CB -0.477 68.426 68.868 0.058 0.000 0.865 20 T HN 0.351 nan 8.240 nan 0.000 0.426 21 L N 0.853 122.093 121.223 0.028 0.000 1.956 21 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 21 L C 3.006 179.865 176.870 -0.019 0.000 1.073 21 L CA 1.643 56.489 54.840 0.010 0.000 0.762 21 L CB -1.481 40.574 42.059 -0.006 0.000 0.889 21 L HN 0.290 nan 8.230 nan 0.000 0.433 22 T N -1.232 113.307 114.554 -0.024 0.000 2.649 22 T HA -0.351 3.999 4.350 -0.000 0.000 0.268 22 T C 1.843 176.517 174.700 -0.043 0.000 1.036 22 T CA 1.921 64.003 62.100 -0.031 0.000 1.157 22 T CB -0.267 68.586 68.868 -0.024 0.000 0.861 22 T HN 0.241 nan 8.240 nan 0.000 0.445 23 Q N 0.424 120.195 119.800 -0.049 0.000 2.014 23 Q HA -0.031 4.309 4.340 -0.000 0.000 0.207 23 Q C 2.278 178.195 176.000 -0.138 0.000 0.993 23 Q CA 1.547 57.290 55.803 -0.100 0.000 0.850 23 Q CB -0.557 28.122 28.738 -0.097 0.000 0.916 23 Q HN 0.513 nan 8.270 nan 0.000 0.417 24 L N 0.428 121.593 121.223 -0.096 0.000 2.083 24 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 24 L C 2.328 179.159 176.870 -0.066 0.000 1.083 24 L CA 1.289 56.079 54.840 -0.084 0.000 0.752 24 L CB -0.725 41.309 42.059 -0.042 0.000 0.899 24 L HN 0.466 nan 8.230 nan 0.000 0.433 25 N N 0.649 119.318 118.700 -0.051 0.000 2.037 25 N HA -0.268 4.472 4.740 -0.000 0.000 0.196 25 N C 1.330 176.815 175.510 -0.043 0.000 1.034 25 N CA 1.598 54.624 53.050 -0.039 0.000 0.861 25 N CB 0.040 38.506 38.487 -0.036 0.000 1.039 25 N HN 0.275 nan 8.380 nan 0.000 0.427 26 E N -0.189 119.979 120.200 -0.054 0.000 2.527 26 E HA 0.053 4.403 4.350 -0.000 0.000 0.204 26 E C 0.414 176.985 176.600 -0.049 0.000 1.132 26 E CA 0.564 56.935 56.400 -0.047 0.000 0.905 26 E CB -0.671 28.999 29.700 -0.050 0.000 0.875 26 E HN 0.560 nan 8.360 nan 0.000 0.548 27 G N 0.011 108.778 108.800 -0.054 0.000 2.326 27 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.286 27 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.286 27 G C 0.095 174.957 174.900 -0.063 0.000 1.096 27 G CA -0.059 45.015 45.100 -0.043 0.000 1.003 27 G HN 0.475 nan 8.290 nan 0.000 0.503 28 A N -0.147 122.600 122.820 -0.122 0.000 2.366 28 A HA 0.631 4.951 4.320 -0.000 0.000 0.272 28 A C 1.167 178.700 177.584 -0.085 0.000 1.135 28 A CA 0.629 52.538 52.037 -0.214 0.000 0.804 28 A CB 0.415 19.162 19.000 -0.422 0.000 1.064 28 A HN 0.384 nan 8.150 nan 0.000 0.499 29 D N 0.846 121.249 120.400 0.005 0.000 2.106 29 D HA -0.092 4.548 4.640 -0.000 0.000 0.191 29 D C 0.546 176.863 176.300 0.029 0.000 0.997 29 D CA 2.378 56.402 54.000 0.040 0.000 0.834 29 D CB 0.120 40.971 40.800 0.086 0.000 0.956 29 D HN 0.876 nan 8.370 nan 0.000 0.448 30 E N -1.116 119.118 120.200 0.056 0.000 2.481 30 E HA 0.361 4.711 4.350 -0.000 0.000 0.301 30 E C -1.592 175.046 176.600 0.062 0.000 0.948 30 E CA -0.678 55.745 56.400 0.038 0.000 0.804 30 E CB 1.120 30.843 29.700 0.038 0.000 1.265 30 E HN -0.173 nan 8.360 nan 0.000 0.406 31 V N 2.169 122.088 119.914 0.009 0.000 2.607 31 V HA 0.357 4.477 4.120 -0.000 0.000 0.289 31 V C -0.034 176.061 176.094 0.002 0.000 1.053 31 V CA -0.712 61.594 62.300 0.009 0.000 0.996 31 V CB 1.454 33.263 31.823 -0.025 0.000 0.995 31 V HN 0.595 nan 8.190 nan 0.000 0.476 32 V N 5.714 125.619 119.914 -0.016 0.000 2.350 32 V HA 0.438 4.558 4.120 -0.000 0.000 0.285 32 V C -0.131 175.900 176.094 -0.105 0.000 1.014 32 V CA -0.302 61.968 62.300 -0.051 0.000 0.831 32 V CB 1.293 33.084 31.823 -0.053 0.000 1.000 32 V HN 0.654 nan 8.190 nan 0.000 0.433 33 I N 5.518 126.038 120.570 -0.083 0.000 2.342 33 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 33 I C 0.206 176.263 176.117 -0.101 0.000 1.010 33 I CA -0.163 61.075 61.300 -0.104 0.000 1.308 33 I CB 0.873 38.834 38.000 -0.064 0.000 1.400 33 I HN 0.518 nan 8.210 nan 0.000 0.488 34 K N 5.286 125.607 120.400 -0.131 0.000 2.385 34 K HA 0.943 5.263 4.320 -0.000 0.000 0.248 34 K C -1.047 175.547 176.600 -0.010 0.000 0.955 34 K CA -0.812 55.447 56.287 -0.047 0.000 0.816 34 K CB 2.817 35.318 32.500 0.002 0.000 1.250 34 K HN 0.693 nan 8.250 nan 0.000 0.434 35 A N 1.383 124.210 122.820 0.012 0.000 2.540 35 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 35 A C -1.752 175.837 177.584 0.008 0.000 1.083 35 A CA -1.011 51.026 52.037 -0.001 0.000 0.650 35 A CB 1.421 20.388 19.000 -0.055 0.000 1.292 35 A HN 0.860 nan 8.150 nan 0.000 0.435 36 R N -0.291 120.209 120.500 -0.000 0.000 2.764 36 R HA 0.765 5.105 4.340 -0.000 0.000 0.270 36 R C 0.541 176.839 176.300 -0.003 0.000 1.014 36 R CA -0.149 55.952 56.100 0.001 0.000 0.904 36 R CB 0.827 31.129 30.300 0.004 0.000 1.236 36 R HN 2.654 nan 8.270 nan 0.000 0.466 37 G N 1.411 110.210 108.800 -0.002 0.000 2.581 37 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.291 37 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.291 37 G C 0.507 175.406 174.900 -0.001 0.000 1.277 37 G CA 0.343 45.442 45.100 -0.001 0.000 0.959 37 G HN 0.618 nan 8.290 nan 0.000 0.554 38 R N 0.244 120.744 120.500 0.001 0.000 2.211 38 R HA -0.057 4.283 4.340 -0.000 0.000 0.240 38 R C 2.992 179.293 176.300 0.002 0.000 1.144 38 R CA 2.071 58.173 56.100 0.003 0.000 0.992 38 R CB -1.361 28.943 30.300 0.007 0.000 0.869 38 R HN 0.887 nan 8.270 nan 0.000 0.462 39 A N 0.778 123.596 122.820 -0.003 0.000 2.067 39 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 39 A C 2.173 179.744 177.584 -0.023 0.000 1.158 39 A CA 0.641 52.670 52.037 -0.013 0.000 0.661 39 A CB -0.402 18.583 19.000 -0.025 0.000 0.801 39 A HN 0.213 nan 8.150 nan 0.000 0.452 40 I N 0.868 121.428 120.570 -0.016 0.000 2.185 40 I HA -0.348 3.822 4.170 -0.000 0.000 0.246 40 I C 2.889 178.997 176.117 -0.015 0.000 1.088 40 I CA 1.823 63.113 61.300 -0.016 0.000 1.347 40 I CB -0.479 37.515 38.000 -0.009 0.000 1.041 40 I HN 0.556 nan 8.210 nan 0.000 0.415 41 S N 1.133 116.828 115.700 -0.008 0.000 2.400 41 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 41 S C 2.044 176.643 174.600 -0.002 0.000 1.025 41 S CA 1.002 59.200 58.200 -0.003 0.000 0.993 41 S CB -0.429 62.772 63.200 0.002 0.000 0.808 41 S HN 0.450 nan 8.310 nan 0.000 0.478 42 R N 1.241 121.739 120.500 -0.003 0.000 2.119 42 R HA 0.277 4.617 4.340 -0.000 0.000 0.222 42 R C 2.774 179.065 176.300 -0.015 0.000 1.088 42 R CA 0.928 57.033 56.100 0.007 0.000 0.984 42 R CB -0.697 29.615 30.300 0.020 0.000 0.884 42 R HN 0.542 nan 8.270 nan 0.000 0.447 43 A N 0.931 123.724 122.820 -0.044 0.000 1.908 43 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 43 A C 2.314 179.883 177.584 -0.025 0.000 1.181 43 A CA 1.561 53.566 52.037 -0.054 0.000 0.627 43 A CB -0.596 18.371 19.000 -0.055 0.000 0.818 43 A HN 0.103 nan 8.150 nan 0.000 0.445 44 V N 0.661 120.565 119.914 -0.017 0.000 2.270 44 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 44 V C 2.217 178.306 176.094 -0.008 0.000 1.043 44 V CA 2.222 64.515 62.300 -0.013 0.000 1.014 44 V CB -0.927 30.889 31.823 -0.011 0.000 0.645 44 V HN 0.512 nan 8.190 nan 0.000 0.447 45 D N 0.220 120.620 120.400 -0.001 0.000 2.149 45 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 45 D C 2.139 178.444 176.300 0.009 0.000 1.001 45 D CA 1.587 55.589 54.000 0.003 0.000 0.849 45 D CB -0.434 40.377 40.800 0.020 0.000 0.939 45 D HN 0.338 nan 8.370 nan 0.000 0.449 46 V N 1.165 121.096 119.914 0.029 0.000 2.407 46 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 46 V C 2.478 178.590 176.094 0.030 0.000 1.055 46 V CA 1.729 64.062 62.300 0.055 0.000 1.049 46 V CB -0.623 31.245 31.823 0.076 0.000 0.662 46 V HN 0.209 nan 8.190 nan 0.000 0.455 47 A N -0.742 122.082 122.820 0.006 0.000 1.929 47 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 47 A C 2.217 179.790 177.584 -0.018 0.000 1.176 47 A CA 1.241 53.276 52.037 -0.002 0.000 0.628 47 A CB -0.291 18.704 19.000 -0.009 0.000 0.816 47 A HN 0.494 nan 8.150 nan 0.000 0.444 48 E N 0.222 120.404 120.200 -0.030 0.000 2.028 48 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 48 E C 2.020 178.562 176.600 -0.097 0.000 0.988 48 E CA 1.033 57.401 56.400 -0.052 0.000 0.799 48 E CB -0.493 29.178 29.700 -0.047 0.000 0.755 48 E HN 0.692 nan 8.360 nan 0.000 0.447 49 I N 0.957 121.457 120.570 -0.117 0.000 2.194 49 I HA -0.277 3.892 4.170 -0.000 0.000 0.246 49 I C 2.434 178.368 176.117 -0.306 0.000 1.093 49 I CA 0.954 62.102 61.300 -0.253 0.000 1.355 49 I CB -0.329 37.567 38.000 -0.173 0.000 1.046 49 I HN -0.056 nan 8.210 nan 0.000 0.413 50 V N 1.418 121.283 119.914 -0.083 0.000 2.379 50 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 50 V C 2.507 178.601 176.094 0.001 0.000 1.044 50 V CA 2.195 64.512 62.300 0.029 0.000 1.036 50 V CB -0.726 31.149 31.823 0.086 0.000 0.664 50 V HN 0.539 nan 8.190 nan 0.000 0.453 51 R N 0.264 120.748 120.500 -0.027 0.000 2.254 51 R HA 0.095 4.435 4.340 -0.000 0.000 0.195 51 R C 1.013 177.288 176.300 -0.041 0.000 0.957 51 R CA 1.171 57.260 56.100 -0.019 0.000 1.024 51 R CB -0.388 29.904 30.300 -0.013 0.000 0.952 51 R HN 0.512 nan 8.270 nan 0.000 0.484 52 N N 0.103 118.754 118.700 -0.082 0.000 2.273 52 N HA 0.197 4.937 4.740 -0.000 0.000 0.231 52 N C 0.406 175.833 175.510 -0.138 0.000 1.134 52 N CA -0.178 52.818 53.050 -0.090 0.000 0.856 52 N CB 0.646 39.081 38.487 -0.086 0.000 1.068 52 N HN 0.200 nan 8.380 nan 0.000 0.510 53 R N -1.526 118.869 120.500 -0.174 0.000 3.464 53 R HA 0.122 4.462 4.340 -0.000 0.000 0.053 53 R C 0.246 176.505 176.300 -0.069 0.000 0.786 53 R CA 0.050 56.005 56.100 -0.242 0.000 2.479 53 R CB -0.058 29.899 30.300 -0.571 0.000 1.406 53 R HN -0.034 nan 8.270 nan 0.000 0.473 54 F N 0.234 120.184 119.950 -0.000 0.000 2.374 54 F HA 0.358 4.885 4.527 -0.000 0.000 0.291 54 F C 1.066 176.864 175.800 -0.004 0.000 1.084 54 F CA 0.561 58.560 58.000 -0.002 0.000 1.413 54 F CB 0.276 39.276 39.000 -0.001 0.000 1.099 54 F HN -0.063 nan 8.300 nan 0.000 0.534 55 M N 2.020 121.725 119.600 0.174 0.000 2.720 55 M HA 0.321 4.801 4.480 -0.000 0.000 0.250 55 M C -2.742 173.587 176.300 0.049 0.000 1.280 55 M CA -1.868 53.488 55.300 0.093 0.000 0.579 55 M CB 0.734 33.382 32.600 0.081 0.000 1.469 55 M HN -0.313 nan 8.290 nan 0.000 0.416 56 P HA 0.132 nan 4.420 nan 0.000 0.261 56 P C 0.702 178.009 177.300 0.011 0.000 1.183 56 P CA 1.579 64.687 63.100 0.013 0.000 0.761 56 P CB 0.743 32.450 31.700 0.012 0.000 0.785 57 G N 1.657 110.460 108.800 0.004 0.000 2.253 57 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.209 57 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.209 57 G C 0.054 174.956 174.900 0.003 0.000 0.997 57 G CA -0.211 44.891 45.100 0.003 0.000 0.640 57 G HN 0.547 nan 8.290 nan 0.000 0.496 58 V N 1.924 121.841 119.914 0.006 0.000 2.901 58 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 58 V C 0.750 176.844 176.094 0.001 0.000 1.084 58 V CA 0.696 62.999 62.300 0.005 0.000 1.184 58 V CB 1.334 33.163 31.823 0.010 0.000 0.941 58 V HN 0.335 nan 8.190 nan 0.000 0.493 59 K N 2.795 123.195 120.400 -0.000 0.000 2.259 59 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 59 K C -1.093 175.505 176.600 -0.002 0.000 0.936 59 K CA -0.818 55.468 56.287 -0.002 0.000 0.810 59 K CB 2.204 34.703 32.500 -0.001 0.000 1.143 59 K HN 0.403 nan 8.250 nan 0.000 0.427 60 V N 4.437 124.349 119.914 -0.004 0.000 2.326 60 V HA -0.017 4.103 4.120 -0.000 0.000 0.249 60 V C 1.341 177.434 176.094 -0.003 0.000 1.114 60 V CA 0.146 62.443 62.300 -0.004 0.000 1.028 60 V CB 0.269 32.088 31.823 -0.006 0.000 1.170 60 V HN 0.726 nan 8.190 nan 0.000 0.494 61 K N 3.746 124.145 120.400 -0.001 0.000 2.147 61 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 61 K C 0.695 177.294 176.600 -0.001 0.000 1.049 61 K CA 1.609 57.896 56.287 -0.000 0.000 0.936 61 K CB 0.251 32.753 32.500 0.002 0.000 0.722 61 K HN 0.750 nan 8.250 nan 0.000 0.446 62 E N -1.105 119.094 120.200 -0.002 0.000 2.389 62 E HA 0.265 4.615 4.350 -0.000 0.000 0.281 62 E C -1.586 175.011 176.600 -0.004 0.000 1.111 62 E CA -0.618 55.781 56.400 -0.002 0.000 0.869 62 E CB 0.785 30.484 29.700 -0.001 0.000 1.259 62 E HN 0.092 nan 8.360 nan 0.000 0.434 63 I N 2.544 123.111 120.570 -0.004 0.000 2.534 63 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 63 I C -0.978 175.137 176.117 -0.003 0.000 1.077 63 I CA -0.673 60.624 61.300 -0.005 0.000 1.051 63 I CB 2.041 40.037 38.000 -0.006 0.000 1.234 63 I HN 0.276 nan 8.210 nan 0.000 0.425 64 K N 7.148 127.546 120.400 -0.003 0.000 2.324 64 K HA 0.706 5.026 4.320 -0.000 0.000 0.253 64 K C -0.995 175.605 176.600 0.001 0.000 0.932 64 K CA -0.638 55.649 56.287 -0.000 0.000 0.799 64 K CB 2.914 35.415 32.500 0.002 0.000 1.154 64 K HN 0.547 nan 8.250 nan 0.000 0.425 65 I N -1.555 119.016 120.570 0.001 0.000 2.603 65 I HA 0.660 4.830 4.170 -0.000 0.000 0.300 65 I C -0.981 175.138 176.117 0.003 0.000 1.017 65 I CA -0.498 60.803 61.300 0.002 0.000 1.098 65 I CB 2.037 40.037 38.000 -0.000 0.000 1.279 65 I HN 0.463 nan 8.210 nan 0.000 0.437 66 D N 2.285 122.688 120.400 0.004 0.000 2.671 66 D HA 0.445 5.085 4.640 -0.000 0.000 0.273 66 D C -1.419 174.883 176.300 0.004 0.000 1.264 66 D CA -0.097 53.906 54.000 0.005 0.000 0.788 66 D CB 2.908 43.712 40.800 0.007 0.000 1.324 66 D HN 0.690 nan 8.370 nan 0.000 0.424 67 T N 0.893 115.448 114.554 0.003 0.000 2.888 67 T HA 0.528 4.878 4.350 -0.000 0.000 0.284 67 T C -0.599 174.102 174.700 0.002 0.000 1.017 67 T CA -0.572 61.529 62.100 0.002 0.000 1.022 67 T CB 1.457 70.326 68.868 0.001 0.000 1.013 67 T HN 0.209 nan 8.240 nan 0.000 0.465 68 E N 1.502 121.703 120.200 0.001 0.000 2.224 68 E HA 0.331 4.681 4.350 -0.000 0.000 0.265 68 E C -1.024 175.574 176.600 -0.003 0.000 0.878 68 E CA -0.657 55.742 56.400 -0.001 0.000 0.759 68 E CB 1.444 31.144 29.700 -0.001 0.000 1.164 68 E HN 0.406 nan 8.360 nan 0.000 0.414 69 E N 2.368 122.566 120.200 -0.004 0.000 2.366 69 E HA 0.406 4.756 4.350 -0.000 0.000 0.266 69 E C -0.708 175.888 176.600 -0.007 0.000 1.051 69 E CA 0.068 56.465 56.400 -0.005 0.000 0.884 69 E CB 0.745 30.443 29.700 -0.004 0.000 1.006 69 E HN 0.346 nan 8.360 nan 0.000 0.417 70 L N 1.150 122.369 121.223 -0.007 0.000 2.322 70 L HA 0.470 4.809 4.340 -0.000 0.000 0.252 70 L C -0.359 176.506 176.870 -0.007 0.000 1.055 70 L CA -1.092 53.743 54.840 -0.009 0.000 0.849 70 L CB 1.520 43.573 42.059 -0.009 0.000 1.446 70 L HN 0.242 nan 8.230 nan 0.000 0.416 71 E N 1.020 121.215 120.200 -0.008 0.000 2.079 71 E HA 0.153 4.503 4.350 -0.000 0.000 0.252 71 E C 0.655 177.251 176.600 -0.006 0.000 0.992 71 E CA -0.032 56.364 56.400 -0.007 0.000 0.829 71 E CB 1.182 30.877 29.700 -0.008 0.000 1.158 71 E HN 0.717 nan 8.360 nan 0.000 0.435 72 S N 2.840 118.537 115.700 -0.005 0.000 2.433 72 S HA -0.354 4.116 4.470 -0.000 0.000 0.283 72 S C 1.314 175.912 174.600 -0.004 0.000 1.059 72 S CA 2.061 60.258 58.200 -0.004 0.000 1.483 72 S CB -0.003 63.195 63.200 -0.003 0.000 1.307 72 S HN 0.504 nan 8.310 nan 0.000 0.447 73 E N -1.449 118.749 120.200 -0.003 0.000 2.876 73 E HA 0.086 4.436 4.350 -0.000 0.000 0.286 73 E C 0.992 177.590 176.600 -0.003 0.000 1.128 73 E CA 0.183 56.582 56.400 -0.003 0.000 2.071 73 E CB -0.908 28.790 29.700 -0.002 0.000 2.256 73 E HN 0.278 nan 8.360 nan 0.000 1.056 74 Q N 1.049 120.848 119.800 -0.002 0.000 2.518 74 Q HA 0.197 4.536 4.340 -0.000 0.000 0.217 74 Q C 0.663 176.662 176.000 -0.002 0.000 0.974 74 Q CA 1.145 56.947 55.803 -0.002 0.000 0.971 74 Q CB 0.063 28.800 28.738 -0.001 0.000 0.988 74 Q HN 0.675 nan 8.270 nan 0.000 0.536 75 G N 0.677 109.475 108.800 -0.003 0.000 2.143 75 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 75 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 75 G C 0.228 175.126 174.900 -0.003 0.000 0.981 75 G CA -0.135 44.963 45.100 -0.003 0.000 0.665 75 G HN 0.180 nan 8.290 nan 0.000 0.528 76 R N -0.251 120.248 120.500 -0.002 0.000 2.541 76 R HA 0.507 4.847 4.340 -0.000 0.000 0.263 76 R C 0.881 177.180 176.300 -0.003 0.000 1.112 76 R CA -0.795 55.303 56.100 -0.002 0.000 1.170 76 R CB 0.446 30.745 30.300 -0.002 0.000 1.167 76 R HN 0.378 nan 8.270 nan 0.000 0.582 77 R N 0.155 120.654 120.500 -0.002 0.000 2.491 77 R HA 0.127 4.467 4.340 -0.000 0.000 0.283 77 R C -0.637 175.662 176.300 -0.003 0.000 1.072 77 R CA 0.360 56.458 56.100 -0.003 0.000 1.048 77 R CB 0.553 30.852 30.300 -0.002 0.000 0.983 77 R HN 0.555 nan 8.270 nan 0.000 0.450 78 S N 2.686 118.384 115.700 -0.003 0.000 2.565 78 S HA 0.573 5.043 4.470 -0.000 0.000 0.269 78 S C -2.069 172.529 174.600 -0.003 0.000 1.153 78 S CA -0.870 57.328 58.200 -0.003 0.000 0.835 78 S CB 1.094 64.292 63.200 -0.003 0.000 1.122 78 S HN 0.913 nan 8.310 nan 0.000 0.462 79 N N 0.299 118.997 118.700 -0.003 0.000 3.127 79 N HA 0.628 5.368 4.740 -0.000 0.000 0.239 79 N C -1.845 173.664 175.510 -0.002 0.000 1.407 79 N CA -0.655 52.393 53.050 -0.003 0.000 0.891 79 N CB 1.293 39.778 38.487 -0.002 0.000 1.447 79 N HN 0.661 nan 8.380 nan 0.000 0.507 80 V N -0.670 119.243 119.914 -0.002 0.000 3.049 80 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 80 V C -0.700 175.394 176.094 -0.000 0.000 1.148 80 V CA -0.467 61.833 62.300 -0.001 0.000 0.990 80 V CB 2.095 33.916 31.823 -0.002 0.000 1.039 80 V HN 0.901 nan 8.190 nan 0.000 0.430 81 S N 2.829 118.530 115.700 0.000 0.000 2.592 81 S HA 0.650 5.120 4.470 -0.000 0.000 0.271 81 S C -0.028 174.574 174.600 0.002 0.000 1.326 81 S CA 0.074 58.274 58.200 0.001 0.000 1.024 81 S CB 1.175 64.375 63.200 0.000 0.000 0.921 81 S HN 1.143 nan 8.310 nan 0.000 0.527 82 T N -0.752 113.805 114.554 0.005 0.000 2.901 82 T HA 0.785 5.135 4.350 -0.000 0.000 0.293 82 T C -0.684 174.020 174.700 0.006 0.000 1.084 82 T CA -0.765 61.340 62.100 0.009 0.000 1.008 82 T CB 1.169 70.047 68.868 0.017 0.000 1.170 82 T HN 0.568 nan 8.240 nan 0.000 0.509 83 I N 0.051 120.625 120.570 0.006 0.000 2.722 83 I HA 0.539 4.708 4.170 -0.000 0.000 0.295 83 I C -1.568 174.548 176.117 -0.002 0.000 1.161 83 I CA -0.743 60.556 61.300 -0.000 0.000 1.032 83 I CB 2.176 40.172 38.000 -0.007 0.000 1.244 83 I HN 0.834 nan 8.210 nan 0.000 0.421 84 E N 7.559 127.756 120.200 -0.005 0.000 2.216 84 E HA 0.496 4.846 4.350 -0.000 0.000 0.260 84 E C -1.327 175.264 176.600 -0.015 0.000 0.880 84 E CA -0.501 55.892 56.400 -0.011 0.000 0.765 84 E CB 2.412 32.109 29.700 -0.003 0.000 1.174 84 E HN 0.429 nan 8.360 nan 0.000 0.417 85 I N 3.236 123.791 120.570 -0.024 0.000 2.355 85 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 85 I C -0.476 175.629 176.117 -0.020 0.000 0.999 85 I CA -1.022 60.266 61.300 -0.020 0.000 1.163 85 I CB 1.503 39.490 38.000 -0.021 0.000 1.316 85 I HN 0.186 nan 8.210 nan 0.000 0.454 86 V N 7.600 127.506 119.914 -0.012 0.000 2.348 86 V HA 0.320 4.440 4.120 -0.000 0.000 0.270 86 V C 0.264 176.355 176.094 -0.004 0.000 1.037 86 V CA -0.395 61.900 62.300 -0.007 0.000 0.872 86 V CB 0.969 32.791 31.823 -0.002 0.000 1.002 86 V HN 0.492 nan 8.190 nan 0.000 0.464 87 L N 4.668 125.888 121.223 -0.004 0.000 2.289 87 L HA 0.827 5.167 4.340 -0.000 0.000 0.285 87 L C 0.312 177.182 176.870 -0.001 0.000 1.049 87 L CA -0.270 54.569 54.840 -0.003 0.000 0.804 87 L CB 1.541 43.599 42.059 -0.002 0.000 1.195 87 L HN 0.696 nan 8.230 nan 0.000 0.428 88 A N 3.710 126.530 122.820 -0.000 0.000 2.371 88 A HA 0.520 4.840 4.320 -0.000 0.000 0.311 88 A C -0.465 177.118 177.584 -0.001 0.000 1.068 88 A CA -0.710 51.327 52.037 0.000 0.000 0.744 88 A CB 1.642 20.644 19.000 0.004 0.000 1.239 88 A HN 0.745 nan 8.150 nan 0.000 0.435 89 K N 0.000 120.398 120.400 -0.004 0.000 2.780 89 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 89 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 89 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 89 K HN 0.000 nan 8.250 nan 0.000 0.543