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 3lno_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXSQEAFEN KLYANLEAVI DPELGVDIVN LGLVYDVTAD ENNNAVITXT DATA SEQUENCE XTSIGCPXAG QIVSDVKKVL STNVPEVNEI EVNVVWNPPW SKERXSRXAK DATA SEQUENCE IALGIRD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.517 175.510 0.012 0.000 1.280 -1 N CA 0.000 53.052 53.050 0.003 0.000 0.885 -1 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 3 Q N 1.119 120.963 119.800 0.073 0.000 2.124 3 Q HA -0.055 4.280 4.340 -0.008 0.000 0.202 3 Q C 1.824 177.902 176.000 0.130 0.000 0.977 3 Q CA 1.790 57.665 55.803 0.121 0.000 0.850 3 Q CB -0.170 28.618 28.738 0.083 0.000 0.901 3 Q HN 0.746 nan 8.270 nan 0.000 0.429 4 E N 0.207 120.454 120.200 0.078 0.000 2.152 4 E HA -0.134 4.211 4.350 -0.008 0.000 0.192 4 E C 1.768 178.406 176.600 0.063 0.000 0.983 4 E CA 0.805 57.237 56.400 0.052 0.000 0.818 4 E CB 0.005 29.720 29.700 0.025 0.000 0.758 4 E HN 0.336 nan 8.360 nan 0.000 0.467 5 A N 0.365 123.237 122.820 0.086 0.000 1.968 5 A HA -0.098 4.217 4.320 -0.008 0.000 0.217 5 A C 1.877 179.557 177.584 0.160 0.000 1.169 5 A CA 0.760 52.854 52.037 0.095 0.000 0.638 5 A CB -0.637 18.413 19.000 0.084 0.000 0.812 5 A HN 0.474 nan 8.150 nan 0.000 0.446 6 F N 1.081 121.039 119.950 0.014 0.000 2.206 6 F HA -0.040 4.483 4.527 -0.007 0.000 0.298 6 F C 2.053 177.871 175.800 0.030 0.000 1.090 6 F CA 1.694 59.706 58.000 0.019 0.000 1.323 6 F CB -0.386 38.622 39.000 0.015 0.000 1.028 6 F HN 0.359 nan 8.300 nan 0.000 0.492 7 E N -0.319 119.886 120.200 0.008 0.000 2.110 7 E HA -0.260 4.085 4.350 -0.008 0.000 0.193 7 E C 1.891 178.461 176.600 -0.050 0.000 0.988 7 E CA 1.288 57.641 56.400 -0.078 0.000 0.804 7 E CB -0.331 29.361 29.700 -0.012 0.000 0.745 7 E HN 0.374 nan 8.360 nan 0.000 0.458 8 N N 1.210 119.904 118.700 -0.010 0.000 2.120 8 N HA -0.197 4.538 4.740 -0.008 0.000 0.188 8 N C 1.615 177.149 175.510 0.039 0.000 1.024 8 N CA 1.364 54.424 53.050 0.017 0.000 0.852 8 N CB 0.053 38.551 38.487 0.018 0.000 1.003 8 N HN -0.014 nan 8.380 nan 0.000 0.424 9 K N 0.230 120.628 120.400 -0.004 0.000 2.026 9 K HA -0.078 4.238 4.320 -0.008 0.000 0.208 9 K C 1.996 178.543 176.600 -0.089 0.000 1.048 9 K CA 1.090 57.367 56.287 -0.018 0.000 0.929 9 K CB -0.229 32.287 32.500 0.028 0.000 0.713 9 K HN 0.195 nan 8.250 nan 0.000 0.439 10 L N 0.039 121.118 121.223 -0.241 0.000 2.013 10 L HA -0.253 4.082 4.340 -0.008 0.000 0.212 10 L C 2.573 179.399 176.870 -0.074 0.000 1.073 10 L CA 1.756 56.457 54.840 -0.232 0.000 0.753 10 L CB -0.658 41.191 42.059 -0.350 0.000 0.890 10 L HN 0.313 nan 8.230 nan 0.000 0.432 11 Y N 0.412 120.636 120.300 -0.126 0.000 2.200 11 Y HA -0.219 4.325 4.550 -0.009 0.000 0.290 11 Y C 2.484 178.351 175.900 -0.055 0.000 1.137 11 Y CA 1.251 59.306 58.100 -0.076 0.000 1.163 11 Y CB -0.184 38.245 38.460 -0.052 0.000 0.988 11 Y HN 0.102 nan 8.280 nan 0.000 0.518 12 A N 0.372 123.243 122.820 0.085 0.000 1.972 12 A HA -0.210 4.105 4.320 -0.008 0.000 0.219 12 A C 2.029 179.566 177.584 -0.078 0.000 1.169 12 A CA 1.785 53.827 52.037 0.008 0.000 0.635 12 A CB -0.739 18.291 19.000 0.050 0.000 0.810 12 A HN 0.631 nan 8.150 nan 0.000 0.446 13 N N -0.062 118.591 118.700 -0.078 0.000 2.396 13 N HA -0.012 4.723 4.740 -0.008 0.000 0.180 13 N C 1.360 176.801 175.510 -0.115 0.000 1.028 13 N CA 0.726 53.727 53.050 -0.081 0.000 0.893 13 N CB -0.172 38.277 38.487 -0.064 0.000 0.967 13 N HN 0.498 nan 8.380 nan 0.000 0.440 14 L N 1.112 122.228 121.223 -0.179 0.000 2.549 14 L HA -0.056 4.279 4.340 -0.008 0.000 0.229 14 L C 1.649 178.400 176.870 -0.198 0.000 1.158 14 L CA 0.651 55.366 54.840 -0.207 0.000 0.842 14 L CB -0.239 41.645 42.059 -0.291 0.000 0.952 14 L HN 0.089 nan 8.230 nan 0.000 0.452 15 E N 0.452 120.544 120.200 -0.180 0.000 2.472 15 E HA -0.114 4.232 4.350 -0.008 0.000 0.200 15 E C 1.854 178.401 176.600 -0.088 0.000 1.046 15 E CA 0.674 56.997 56.400 -0.128 0.000 0.871 15 E CB 0.089 29.733 29.700 -0.093 0.000 0.806 15 E HN 0.490 nan 8.360 nan 0.000 0.533 16 A N 0.713 123.483 122.820 -0.084 0.000 2.275 16 A HA 0.110 4.425 4.320 -0.008 0.000 0.212 16 A C 0.711 178.256 177.584 -0.065 0.000 1.201 16 A CA -0.062 51.938 52.037 -0.062 0.000 0.843 16 A CB 0.515 19.484 19.000 -0.051 0.000 0.873 16 A HN -0.015 nan 8.150 nan 0.000 0.492 17 V N 2.828 122.692 119.914 -0.083 0.000 2.350 17 V HA 0.283 4.398 4.120 -0.008 0.000 0.276 17 V C -0.493 175.552 176.094 -0.081 0.000 1.028 17 V CA -0.511 61.740 62.300 -0.082 0.000 0.860 17 V CB 0.947 32.712 31.823 -0.097 0.000 0.990 17 V HN 0.272 nan 8.190 nan 0.000 0.453 18 I N 3.541 124.071 120.570 -0.067 0.000 2.392 18 I HA 0.334 4.500 4.170 -0.008 0.000 0.295 18 I C 0.242 176.316 176.117 -0.071 0.000 0.985 18 I CA -0.588 60.674 61.300 -0.063 0.000 1.221 18 I CB 1.546 39.518 38.000 -0.047 0.000 1.366 18 I HN 0.562 nan 8.210 nan 0.000 0.467 19 D N 8.469 128.821 120.400 -0.080 0.000 2.338 19 D HA 0.162 4.798 4.640 -0.008 0.000 0.255 19 D C -1.791 174.469 176.300 -0.066 0.000 1.237 19 D CA -1.768 52.178 54.000 -0.090 0.000 0.883 19 D CB 1.767 42.492 40.800 -0.125 0.000 1.087 19 D HN 0.180 nan 8.370 nan 0.000 0.485 20 P HA -0.120 nan 4.420 nan 0.000 0.215 20 P C 0.947 178.225 177.300 -0.036 0.000 1.153 20 P CA 1.103 64.178 63.100 -0.041 0.000 0.853 20 P CB 0.358 32.036 31.700 -0.037 0.000 0.788 21 E N -0.518 119.657 120.200 -0.042 0.000 2.058 21 E HA -0.154 4.191 4.350 -0.008 0.000 0.194 21 E C 1.892 178.476 176.600 -0.027 0.000 0.997 21 E CA 1.090 57.469 56.400 -0.034 0.000 0.801 21 E CB -0.578 29.097 29.700 -0.041 0.000 0.746 21 E HN 0.257 nan 8.360 nan 0.000 0.450 22 L N -1.123 120.078 121.223 -0.037 0.000 2.375 22 L HA 0.156 4.491 4.340 -0.008 0.000 0.215 22 L C 1.473 178.335 176.870 -0.013 0.000 1.108 22 L CA 0.391 55.220 54.840 -0.019 0.000 0.830 22 L CB 0.054 42.100 42.059 -0.022 0.000 0.959 22 L HN 0.351 nan 8.230 nan 0.000 0.457 23 G N 0.787 109.573 108.800 -0.023 0.000 2.147 23 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.244 23 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.244 23 G C -0.058 174.832 174.900 -0.016 0.000 1.005 23 G CA 0.192 45.281 45.100 -0.018 0.000 0.713 23 G HN 0.138 nan 8.290 nan 0.000 0.515 24 V N 0.758 120.659 119.914 -0.022 0.000 2.680 24 V HA 0.560 4.675 4.120 -0.008 0.000 0.309 24 V C 0.345 176.418 176.094 -0.036 0.000 1.052 24 V CA -0.432 61.858 62.300 -0.016 0.000 0.908 24 V CB 1.998 33.825 31.823 0.006 0.000 1.001 24 V HN 0.553 nan 8.190 nan 0.000 0.431 25 D N 2.480 122.857 120.400 -0.037 0.000 2.368 25 D HA 0.124 4.759 4.640 -0.008 0.000 0.240 25 D C 1.271 177.528 176.300 -0.071 0.000 1.169 25 D CA -0.213 53.750 54.000 -0.061 0.000 0.906 25 D CB 0.780 41.540 40.800 -0.067 0.000 1.187 25 D HN 0.569 nan 8.370 nan 0.000 0.435 26 I N -1.223 119.285 120.570 -0.103 0.000 2.546 26 I HA -0.157 4.008 4.170 -0.008 0.000 0.255 26 I C 1.397 177.459 176.117 -0.091 0.000 1.163 26 I CA 0.328 61.559 61.300 -0.115 0.000 1.457 26 I CB -0.307 37.605 38.000 -0.146 0.000 1.092 26 I HN 0.260 nan 8.210 nan 0.000 0.434 27 V N 2.595 122.428 119.914 -0.136 0.000 2.237 27 V HA -0.286 3.830 4.120 -0.008 0.000 0.245 27 V C 2.256 178.359 176.094 0.014 0.000 1.046 27 V CA 2.747 64.961 62.300 -0.144 0.000 1.007 27 V CB -1.241 30.384 31.823 -0.329 0.000 0.638 27 V HN 0.466 nan 8.190 nan 0.000 0.445 28 N N -0.043 118.662 118.700 0.008 0.000 2.205 28 N HA -0.113 4.622 4.740 -0.008 0.000 0.186 28 N C 1.651 177.225 175.510 0.106 0.000 1.015 28 N CA 0.990 54.075 53.050 0.058 0.000 0.862 28 N CB -0.261 38.246 38.487 0.034 0.000 0.986 28 N HN 0.389 nan 8.380 nan 0.000 0.429 29 L N -0.870 120.411 121.223 0.098 0.000 2.275 29 L HA 0.020 4.355 4.340 -0.008 0.000 0.215 29 L C 1.275 178.374 176.870 0.383 0.000 1.119 29 L CA 0.623 55.581 54.840 0.197 0.000 0.790 29 L CB -0.398 41.688 42.059 0.045 0.000 0.919 29 L HN 0.350 nan 8.230 nan 0.000 0.443 30 G N -0.415 108.554 108.800 0.282 0.000 2.137 30 G HA2 -0.267 3.689 3.960 -0.008 0.000 0.237 30 G HA3 -0.267 3.689 3.960 -0.008 0.000 0.237 30 G C 0.691 175.842 174.900 0.417 0.000 1.002 30 G CA 0.211 45.531 45.100 0.368 0.000 0.702 30 G HN 0.305 nan 8.290 nan 0.000 0.515 31 L N -0.448 120.871 121.223 0.160 0.000 2.418 31 L HA 0.157 4.493 4.340 -0.008 0.000 0.218 31 L C 1.144 177.908 176.870 -0.176 0.000 1.125 31 L CA 0.420 55.211 54.840 -0.081 0.000 0.835 31 L CB 0.076 41.979 42.059 -0.261 0.000 0.953 31 L HN 0.177 nan 8.230 nan 0.000 0.454 32 V N -0.143 119.786 119.914 0.025 0.000 2.385 32 V HA 0.055 4.171 4.120 -0.008 0.000 0.269 32 V C 0.567 176.853 176.094 0.320 0.000 1.043 32 V CA -0.297 62.044 62.300 0.070 0.000 0.906 32 V CB 0.820 32.703 31.823 0.101 0.000 0.995 32 V HN 0.126 nan 8.190 nan 0.000 0.467 33 Y N 1.315 121.653 120.300 0.062 0.000 2.503 33 Y HA 0.330 4.874 4.550 -0.009 0.000 0.277 33 Y C 0.866 176.785 175.900 0.032 0.000 1.102 33 Y CA -0.153 57.975 58.100 0.047 0.000 1.261 33 Y CB 0.417 38.886 38.460 0.015 0.000 1.096 33 Y HN 0.646 nan 8.280 nan 0.000 0.546 34 D N -1.426 119.091 120.400 0.195 0.000 2.769 34 D HA 0.420 5.056 4.640 -0.008 0.000 0.219 34 D C -1.692 174.658 176.300 0.082 0.000 1.245 34 D CA -0.142 53.920 54.000 0.103 0.000 0.801 34 D CB 2.162 43.009 40.800 0.077 0.000 1.598 34 D HN -0.289 nan 8.370 nan 0.000 0.485 35 V N 2.309 122.259 119.914 0.059 0.000 2.531 35 V HA 0.732 4.847 4.120 -0.008 0.000 0.301 35 V C -0.019 176.084 176.094 0.015 0.000 1.034 35 V CA -0.590 61.733 62.300 0.039 0.000 0.865 35 V CB 1.712 33.572 31.823 0.061 0.000 0.995 35 V HN 0.742 nan 8.190 nan 0.000 0.424 36 T N 1.522 116.085 114.554 0.015 0.000 2.893 36 T HA 0.925 5.270 4.350 -0.008 0.000 0.291 36 T C -0.543 174.182 174.700 0.043 0.000 1.028 36 T CA -0.600 61.516 62.100 0.025 0.000 0.995 36 T CB 2.205 71.089 68.868 0.026 0.000 1.051 36 T HN 1.139 nan 8.240 nan 0.000 0.470 37 A N 2.255 125.122 122.820 0.080 0.000 2.414 37 A HA 0.782 5.097 4.320 -0.008 0.000 0.306 37 A C -0.582 177.076 177.584 0.123 0.000 1.054 37 A CA -0.893 51.232 52.037 0.147 0.000 0.724 37 A CB 1.308 20.499 19.000 0.319 0.000 1.267 37 A HN 1.018 nan 8.150 nan 0.000 0.418 38 D N 0.258 120.721 120.400 0.105 0.000 2.529 38 D HA 0.263 4.898 4.640 -0.008 0.000 0.273 38 D C 0.640 176.968 176.300 0.047 0.000 1.197 38 D CA -0.461 53.577 54.000 0.063 0.000 1.070 38 D CB 0.316 41.142 40.800 0.043 0.000 1.134 38 D HN 0.416 nan 8.370 nan 0.000 0.590 39 E N -0.512 119.700 120.200 0.020 0.000 2.219 39 E HA -0.167 4.178 4.350 -0.008 0.000 0.198 39 E C 0.535 177.120 176.600 -0.025 0.000 0.998 39 E CA 0.981 57.379 56.400 -0.004 0.000 0.818 39 E CB -0.240 29.457 29.700 -0.004 0.000 0.741 39 E HN 0.426 nan 8.360 nan 0.000 0.477 40 N N 0.770 119.463 118.700 -0.011 0.000 2.235 40 N HA -0.004 4.732 4.740 -0.008 0.000 0.209 40 N C -0.345 175.151 175.510 -0.023 0.000 1.122 40 N CA -0.014 53.023 53.050 -0.023 0.000 0.845 40 N CB 0.448 38.931 38.487 -0.006 0.000 1.004 40 N HN 0.012 nan 8.380 nan 0.000 0.499 41 N N 0.763 119.456 118.700 -0.011 0.000 2.776 41 N HA -0.155 4.580 4.740 -0.008 0.000 0.250 41 N C -1.125 174.489 175.510 0.172 0.000 1.112 41 N CA 0.476 53.558 53.050 0.055 0.000 0.733 41 N CB -1.696 36.690 38.487 -0.168 0.000 1.097 41 N HN 0.335 nan 8.380 nan 0.000 0.558 42 N N 0.623 119.393 118.700 0.117 0.000 2.458 42 N HA 0.473 5.208 4.740 -0.008 0.000 0.270 42 N C 0.184 175.762 175.510 0.113 0.000 1.102 42 N CA 0.214 53.324 53.050 0.099 0.000 0.967 42 N CB 1.243 39.764 38.487 0.057 0.000 1.078 42 N HN 0.338 nan 8.380 nan 0.000 0.471 43 A N 1.911 124.785 122.820 0.090 0.000 2.340 43 A HA 0.657 4.972 4.320 -0.008 0.000 0.331 43 A C -0.427 177.171 177.584 0.024 0.000 1.140 43 A CA -0.621 51.448 52.037 0.054 0.000 0.801 43 A CB 1.076 20.082 19.000 0.010 0.000 1.234 43 A HN 0.382 nan 8.150 nan 0.000 0.469 44 V N 3.584 123.507 119.914 0.015 0.000 2.444 44 V HA 0.338 4.454 4.120 -0.008 0.000 0.294 44 V C -0.845 175.248 176.094 -0.002 0.000 1.022 44 V CA -0.462 61.842 62.300 0.005 0.000 0.850 44 V CB 1.318 33.147 31.823 0.011 0.000 0.992 44 V HN 0.682 nan 8.190 nan 0.000 0.426 45 I N 4.181 124.741 120.570 -0.016 0.000 2.330 45 I HA 0.465 4.630 4.170 -0.008 0.000 0.289 45 I C 0.675 176.771 176.117 -0.034 0.000 1.001 45 I CA 0.163 61.450 61.300 -0.021 0.000 1.193 45 I CB 1.229 39.203 38.000 -0.043 0.000 1.345 45 I HN 0.537 nan 8.210 nan 0.000 0.461 51 S N -0.255 115.516 115.700 0.118 0.000 2.565 51 S HA 0.683 5.148 4.470 -0.008 0.000 0.269 51 S C 0.382 175.030 174.600 0.081 0.000 1.153 51 S CA -0.605 57.680 58.200 0.143 0.000 0.835 51 S CB 1.343 64.586 63.200 0.072 0.000 1.122 51 S HN 0.245 nan 8.310 nan 0.000 0.462 52 I N 1.092 121.574 120.570 -0.147 0.000 2.614 52 I HA 0.103 4.268 4.170 -0.008 0.000 0.258 52 I C 1.734 177.629 176.117 -0.369 0.000 1.189 52 I CA 1.504 62.422 61.300 -0.637 0.000 1.462 52 I CB -0.322 37.241 38.000 -0.728 0.000 1.092 52 I HN 0.933 nan 8.210 nan 0.000 0.442 53 G N -0.266 108.436 108.800 -0.163 0.000 3.284 53 G HA2 -0.061 3.895 3.960 -0.008 0.000 0.236 53 G HA3 -0.061 3.895 3.960 -0.008 0.000 0.236 53 G C 0.472 175.350 174.900 -0.037 0.000 1.158 53 G CA -0.179 44.862 45.100 -0.098 0.000 0.774 53 G HN 0.442 nan 8.290 nan 0.000 0.545 54 C N 2.687 121.985 119.300 -0.003 0.000 2.601 54 C HA 0.362 4.817 4.460 -0.008 0.000 0.405 54 C C -1.020 173.975 174.990 0.009 0.000 1.441 54 C CA -1.741 57.282 59.018 0.009 0.000 1.555 54 C CB 0.057 27.812 27.740 0.024 0.000 2.450 54 C HN 0.334 nan 8.230 nan 0.000 0.614 58 G N 0.269 109.068 108.800 -0.000 0.000 2.446 58 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.217 58 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.217 58 G C 1.457 176.346 174.900 -0.019 0.000 1.168 58 G CA 1.684 46.780 45.100 -0.007 0.000 0.771 58 G HN 0.671 nan 8.290 nan 0.000 0.551 59 Q N -0.128 119.659 119.800 -0.022 0.000 2.124 59 Q HA -0.051 4.285 4.340 -0.008 0.000 0.202 59 Q C 2.510 178.487 176.000 -0.039 0.000 0.977 59 Q CA 1.185 56.971 55.803 -0.028 0.000 0.850 59 Q CB -0.220 28.502 28.738 -0.027 0.000 0.901 59 Q HN 0.586 nan 8.270 nan 0.000 0.429 60 I N -0.277 120.264 120.570 -0.049 0.000 2.202 60 I HA -0.242 3.923 4.170 -0.008 0.000 0.242 60 I C 2.213 178.289 176.117 -0.069 0.000 1.091 60 I CA 0.713 61.973 61.300 -0.067 0.000 1.368 60 I CB -0.242 37.706 38.000 -0.087 0.000 1.058 60 I HN 0.102 nan 8.210 nan 0.000 0.410 61 V N 0.395 120.271 119.914 -0.063 0.000 2.287 61 V HA -0.291 3.824 4.120 -0.008 0.000 0.248 61 V C 2.557 178.622 176.094 -0.047 0.000 1.053 61 V CA 2.258 64.521 62.300 -0.061 0.000 1.027 61 V CB -0.610 31.182 31.823 -0.051 0.000 0.646 61 V HN 0.385 nan 8.190 nan 0.000 0.447 62 S N -0.403 115.275 115.700 -0.037 0.000 2.382 62 S HA -0.244 4.222 4.470 -0.008 0.000 0.228 62 S C 1.819 176.399 174.600 -0.034 0.000 1.027 62 S CA 1.695 59.877 58.200 -0.030 0.000 0.991 62 S CB -0.417 62.769 63.200 -0.024 0.000 0.823 62 S HN 0.698 nan 8.310 nan 0.000 0.469 63 D N 1.028 121.403 120.400 -0.041 0.000 2.144 63 D HA -0.053 4.582 4.640 -0.008 0.000 0.200 63 D C 1.821 178.090 176.300 -0.051 0.000 0.978 63 D CA 0.589 54.563 54.000 -0.044 0.000 0.833 63 D CB -0.190 40.581 40.800 -0.049 0.000 0.961 63 D HN 0.155 nan 8.370 nan 0.000 0.470 64 V N 0.659 120.537 119.914 -0.060 0.000 2.287 64 V HA -0.264 3.851 4.120 -0.008 0.000 0.248 64 V C 2.362 178.426 176.094 -0.051 0.000 1.053 64 V CA 1.912 64.172 62.300 -0.066 0.000 1.027 64 V CB -0.389 31.388 31.823 -0.076 0.000 0.646 64 V HN 0.236 nan 8.190 nan 0.000 0.447 65 K N -0.009 120.367 120.400 -0.041 0.000 2.057 65 K HA -0.201 4.114 4.320 -0.008 0.000 0.206 65 K C 2.260 178.846 176.600 -0.023 0.000 1.050 65 K CA 1.447 57.717 56.287 -0.028 0.000 0.935 65 K CB -0.248 32.239 32.500 -0.022 0.000 0.715 65 K HN 0.362 nan 8.250 nan 0.000 0.439 66 K N 1.228 121.613 120.400 -0.025 0.000 2.001 66 K HA -0.180 4.135 4.320 -0.008 0.000 0.214 66 K C 2.063 178.650 176.600 -0.022 0.000 1.050 66 K CA 1.643 57.917 56.287 -0.020 0.000 0.934 66 K CB -0.179 32.308 32.500 -0.023 0.000 0.718 66 K HN -0.066 nan 8.250 nan 0.000 0.443 67 V N 1.740 121.635 119.914 -0.032 0.000 2.287 67 V HA -0.266 3.849 4.120 -0.008 0.000 0.248 67 V C 2.357 178.432 176.094 -0.031 0.000 1.053 67 V CA 1.741 64.020 62.300 -0.035 0.000 1.027 67 V CB -0.317 31.476 31.823 -0.049 0.000 0.646 67 V HN 0.339 nan 8.190 nan 0.000 0.447 68 L N 0.422 121.623 121.223 -0.036 0.000 2.027 68 L HA -0.125 4.210 4.340 -0.008 0.000 0.206 68 L C 2.720 179.587 176.870 -0.004 0.000 1.074 68 L CA 1.828 56.648 54.840 -0.033 0.000 0.745 68 L CB -0.797 41.232 42.059 -0.049 0.000 0.898 68 L HN 0.541 nan 8.230 nan 0.000 0.433 69 S N -1.704 113.997 115.700 0.001 0.000 2.402 69 S HA -0.142 4.324 4.470 -0.008 0.000 0.229 69 S C 1.863 176.473 174.600 0.016 0.000 1.021 69 S CA 1.542 59.752 58.200 0.017 0.000 0.974 69 S CB -0.572 62.635 63.200 0.011 0.000 0.800 69 S HN 0.345 nan 8.310 nan 0.000 0.484 70 T N 2.506 117.063 114.554 0.006 0.000 2.852 70 T HA 0.126 4.471 4.350 -0.008 0.000 0.256 70 T C 1.485 176.190 174.700 0.009 0.000 1.038 70 T CA 1.073 63.176 62.100 0.005 0.000 1.141 70 T CB -0.338 68.529 68.868 -0.002 0.000 0.869 70 T HN 0.412 nan 8.240 nan 0.000 0.439 71 N N 0.936 119.639 118.700 0.004 0.000 2.422 71 N HA 0.077 4.813 4.740 -0.008 0.000 0.181 71 N C -0.037 175.485 175.510 0.020 0.000 1.080 71 N CA 0.258 53.312 53.050 0.006 0.000 0.893 71 N CB 0.509 38.992 38.487 -0.007 0.000 0.973 71 N HN 0.196 nan 8.380 nan 0.000 0.456 72 V N 2.159 122.092 119.914 0.031 0.000 2.271 72 V HA 0.224 4.339 4.120 -0.008 0.000 0.259 72 V C -1.811 174.341 176.094 0.097 0.000 1.030 72 V CA -1.152 61.191 62.300 0.072 0.000 0.957 72 V CB 1.594 33.454 31.823 0.061 0.000 1.186 72 V HN -0.110 nan 8.190 nan 0.000 0.471 73 P HA -0.195 nan 4.420 nan 0.000 0.218 73 P C 1.480 178.820 177.300 0.066 0.000 1.146 73 P CA 1.187 64.320 63.100 0.055 0.000 0.813 73 P CB 0.287 32.009 31.700 0.037 0.000 0.778 74 E N -0.445 119.809 120.200 0.090 0.000 2.502 74 E HA -0.011 4.334 4.350 -0.008 0.000 0.194 74 E C 0.645 177.304 176.600 0.099 0.000 1.062 74 E CA 0.078 56.510 56.400 0.053 0.000 0.867 74 E CB -0.648 29.050 29.700 -0.003 0.000 0.888 74 E HN 0.078 nan 8.360 nan 0.000 0.510 75 V N 1.645 121.697 119.914 0.230 0.000 2.924 75 V HA 0.013 4.128 4.120 -0.008 0.000 0.305 75 V C 0.534 176.707 176.094 0.132 0.000 1.073 75 V CA -0.184 62.290 62.300 0.290 0.000 1.098 75 V CB 1.188 33.163 31.823 0.253 0.000 1.000 75 V HN 0.214 nan 8.190 nan 0.000 0.484 76 N N 2.202 120.973 118.700 0.117 0.000 2.205 76 N HA 0.223 4.958 4.740 -0.008 0.000 0.214 76 N C -0.108 175.435 175.510 0.054 0.000 1.196 76 N CA -0.376 52.712 53.050 0.063 0.000 1.092 76 N CB -0.134 38.378 38.487 0.041 0.000 1.422 76 N HN 0.643 nan 8.380 nan 0.000 0.483 77 E N 1.321 121.549 120.200 0.047 0.000 2.331 77 E HA 0.332 4.677 4.350 -0.008 0.000 0.272 77 E C -0.593 176.029 176.600 0.036 0.000 1.036 77 E CA -0.141 56.279 56.400 0.034 0.000 0.864 77 E CB 0.768 30.483 29.700 0.026 0.000 1.035 77 E HN 0.271 nan 8.360 nan 0.000 0.408 78 I N 2.849 123.431 120.570 0.021 0.000 2.389 78 I HA 0.229 4.395 4.170 -0.008 0.000 0.288 78 I C 0.249 176.367 176.117 0.001 0.000 0.999 78 I CA -0.504 60.802 61.300 0.010 0.000 1.129 78 I CB 1.609 39.609 38.000 0.000 0.000 1.288 78 I HN 0.316 nan 8.210 nan 0.000 0.444 79 E N 6.240 126.439 120.200 -0.001 0.000 2.171 79 E HA 0.541 4.886 4.350 -0.008 0.000 0.271 79 E C -1.605 174.983 176.600 -0.020 0.000 0.916 79 E CA -0.650 55.746 56.400 -0.007 0.000 0.774 79 E CB 2.047 31.746 29.700 -0.001 0.000 1.128 79 E HN 0.357 nan 8.360 nan 0.000 0.403 80 V N 4.944 124.840 119.914 -0.030 0.000 2.384 80 V HA 0.323 4.438 4.120 -0.008 0.000 0.287 80 V C -0.546 175.513 176.094 -0.058 0.000 1.020 80 V CA -1.009 61.261 62.300 -0.050 0.000 0.850 80 V CB 1.389 33.175 31.823 -0.061 0.000 0.987 80 V HN 0.621 nan 8.190 nan 0.000 0.436 81 N N 3.559 122.217 118.700 -0.070 0.000 2.446 81 N HA 0.464 5.199 4.740 -0.008 0.000 0.265 81 N C -0.656 174.762 175.510 -0.153 0.000 0.975 81 N CA -0.291 52.710 53.050 -0.082 0.000 0.928 81 N CB 2.203 40.658 38.487 -0.053 0.000 1.160 81 N HN 0.388 nan 8.380 nan 0.000 0.495 82 V N 2.613 122.408 119.914 -0.198 0.000 2.407 82 V HA 0.411 4.526 4.120 -0.008 0.000 0.278 82 V C 0.582 176.366 176.094 -0.516 0.000 1.037 82 V CA -0.674 61.395 62.300 -0.384 0.000 0.900 82 V CB 1.184 32.790 31.823 -0.360 0.000 0.983 82 V HN 0.439 nan 8.190 nan 0.000 0.459 83 V N 1.792 121.313 119.914 -0.655 0.000 3.113 83 V HA 0.657 4.772 4.120 -0.008 0.000 0.316 83 V C -0.668 174.925 176.094 -0.836 0.000 1.125 83 V CA -0.824 61.147 62.300 -0.549 0.000 1.026 83 V CB 2.261 33.995 31.823 -0.149 0.000 1.080 83 V HN 0.846 nan 8.190 nan 0.000 0.444 84 W N -0.143 121.202 121.300 0.075 0.000 2.684 84 W HA 0.510 5.164 4.660 -0.011 0.000 0.381 84 W C 0.497 177.096 176.519 0.133 0.000 0.975 84 W CA -0.201 57.199 57.345 0.091 0.000 1.789 84 W CB 0.546 30.041 29.460 0.059 0.000 1.161 84 W HN 0.563 nan 8.180 nan 0.000 0.564 85 N N 1.909 120.767 118.700 0.263 0.000 2.454 85 N HA 0.220 4.955 4.740 -0.008 0.000 0.291 85 N C -2.614 173.013 175.510 0.196 0.000 1.079 85 N CA -1.000 52.179 53.050 0.214 0.000 0.893 85 N CB 2.671 41.252 38.487 0.156 0.000 1.512 85 N HN -0.305 nan 8.380 nan 0.000 0.497 86 P HA 0.313 nan 4.420 nan 0.000 0.272 86 P C -2.822 174.639 177.300 0.268 0.000 1.230 86 P CA -0.891 62.284 63.100 0.126 0.000 0.788 86 P CB -0.192 31.502 31.700 -0.011 0.000 0.949 87 P HA 0.118 nan 4.420 nan 0.000 0.279 87 P C -0.535 176.967 177.300 0.337 0.000 1.239 87 P CA -0.377 62.905 63.100 0.303 0.000 0.789 87 P CB 0.376 32.204 31.700 0.214 0.000 0.933 88 W N 3.541 124.977 121.300 0.227 0.000 2.148 88 W HA 0.341 5.004 4.660 0.004 0.000 0.347 88 W C -0.053 176.545 176.519 0.131 0.000 1.288 88 W CA 1.144 58.605 57.345 0.194 0.000 1.252 88 W CB 0.495 30.038 29.460 0.138 0.000 1.156 88 W HN 0.521 nan 8.180 nan 0.000 0.580 89 S N 3.039 118.159 115.700 -0.966 0.000 2.638 89 S HA 0.310 4.775 4.470 -0.008 0.000 0.274 89 S C 0.317 173.875 174.600 -1.737 0.000 1.157 89 S CA -0.518 57.037 58.200 -1.075 0.000 0.826 89 S CB 1.718 64.656 63.200 -0.436 0.000 1.139 89 S HN 0.674 nan 8.310 nan 0.000 0.474 90 K N 0.155 119.877 120.400 -1.130 0.000 2.280 90 K HA -0.003 4.312 4.320 -0.008 0.000 0.202 90 K C 0.738 177.137 176.600 -0.335 0.000 1.047 90 K CA 1.176 57.089 56.287 -0.623 0.000 0.942 90 K CB -0.282 32.098 32.500 -0.200 0.000 0.739 90 K HN 0.482 nan 8.250 nan 0.000 0.457 91 E N 1.350 121.362 120.200 -0.313 0.000 2.409 91 E HA -0.019 4.327 4.350 -0.008 0.000 0.198 91 E C 0.500 177.009 176.600 -0.152 0.000 1.024 91 E CA 0.580 56.874 56.400 -0.176 0.000 0.861 91 E CB -0.045 29.571 29.700 -0.140 0.000 0.788 91 E HN 0.365 nan 8.360 nan 0.000 0.521 98 K N 0.490 120.920 120.400 0.050 0.000 2.097 98 K HA 0.107 4.423 4.320 -0.008 0.000 0.205 98 K C 1.617 178.236 176.600 0.031 0.000 1.050 98 K CA 1.707 58.019 56.287 0.041 0.000 0.938 98 K CB -0.196 32.321 32.500 0.029 0.000 0.718 98 K HN 0.594 nan 8.250 nan 0.000 0.442 99 I N 0.731 121.318 120.570 0.028 0.000 2.233 99 I HA -0.241 3.924 4.170 -0.008 0.000 0.243 99 I C 2.462 178.592 176.117 0.023 0.000 1.093 99 I CA 0.948 62.262 61.300 0.022 0.000 1.380 99 I CB -0.264 37.748 38.000 0.019 0.000 1.067 99 I HN 0.140 nan 8.210 nan 0.000 0.413 100 A N 0.742 123.577 122.820 0.025 0.000 1.877 100 A HA -0.146 4.169 4.320 -0.008 0.000 0.216 100 A C 2.227 179.827 177.584 0.026 0.000 1.186 100 A CA 1.359 53.410 52.037 0.023 0.000 0.620 100 A CB -0.850 18.164 19.000 0.023 0.000 0.822 100 A HN 0.396 nan 8.150 nan 0.000 0.443 101 L N -0.632 120.612 121.223 0.035 0.000 2.376 101 L HA -0.044 4.291 4.340 -0.008 0.000 0.219 101 L C 2.551 179.441 176.870 0.033 0.000 1.133 101 L CA 0.583 55.446 54.840 0.039 0.000 0.816 101 L CB -0.464 41.630 42.059 0.058 0.000 0.933 101 L HN 0.510 nan 8.230 nan 0.000 0.449 102 G N -0.199 108.618 108.800 0.028 0.000 2.484 102 G HA2 -0.124 3.832 3.960 -0.008 0.000 0.218 102 G HA3 -0.124 3.832 3.960 -0.008 0.000 0.218 102 G C 1.394 176.305 174.900 0.018 0.000 1.130 102 G CA 0.286 45.400 45.100 0.022 0.000 0.784 102 G HN 0.169 nan 8.290 nan 0.000 0.543 103 I N -0.091 120.489 120.570 0.018 0.000 3.300 103 I HA 0.199 4.364 4.170 -0.008 0.000 0.279 103 I C 1.060 177.185 176.117 0.014 0.000 1.172 103 I CA 0.134 61.442 61.300 0.014 0.000 1.431 103 I CB -0.385 37.623 38.000 0.013 0.000 1.240 103 I HN 0.025 nan 8.210 nan 0.000 0.453 104 R N 2.505 123.014 120.500 0.016 0.000 3.235 104 R HA 0.355 4.690 4.340 -0.008 0.000 0.232 104 R C -0.944 175.366 176.300 0.017 0.000 1.475 104 R CA 0.060 56.169 56.100 0.014 0.000 1.405 104 R CB 0.012 30.321 30.300 0.014 0.000 1.266 104 R HN 0.156 nan 8.270 nan 0.000 0.650 105 D N 0.000 120.410 120.400 0.016 0.000 6.856 105 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 105 D CA 0.000 54.010 54.000 0.017 0.000 0.868 105 D CB 0.000 40.814 40.800 0.023 0.000 0.688 105 D HN 0.000 nan 8.370 nan 0.000 0.683