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 1hii_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.244 177.300 -0.094 0.000 1.155 1 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 1 P CB 0.000 31.628 31.700 -0.120 0.000 0.726 2 Q N 0.306 120.014 119.800 -0.153 0.000 2.399 2 Q HA 0.750 5.088 4.340 -0.003 0.000 0.276 2 Q C -1.596 174.238 176.000 -0.277 0.000 1.098 2 Q CA -0.872 54.866 55.803 -0.109 0.000 0.827 2 Q CB 2.074 30.808 28.738 -0.006 0.000 1.386 2 Q HN 0.261 nan 8.270 nan 0.000 0.443 3 F N 1.532 121.489 119.950 0.012 0.000 2.402 3 F HA 0.247 4.771 4.527 -0.004 0.000 0.355 3 F C 0.980 176.772 175.800 -0.013 0.000 1.123 3 F CA -0.634 57.371 58.000 0.008 0.000 1.021 3 F CB 2.100 41.099 39.000 -0.002 0.000 1.160 3 F HN 0.823 nan 8.300 nan 0.000 0.451 4 S N 2.805 118.576 115.700 0.117 0.000 2.562 4 S HA 0.038 4.506 4.470 -0.003 0.000 0.221 4 S C 1.080 175.572 174.600 -0.181 0.000 0.975 4 S CA 0.204 58.414 58.200 0.017 0.000 0.918 4 S CB -0.460 62.834 63.200 0.157 0.000 0.772 4 S HN 0.775 nan 8.310 nan 0.000 0.531 5 L N -2.757 118.442 121.223 -0.040 0.000 5.081 5 L HA -0.246 4.092 4.340 -0.003 0.000 0.423 5 L C 1.153 177.943 176.870 -0.134 0.000 1.019 5 L CA 1.090 55.867 54.840 -0.105 0.000 1.223 5 L CB -2.504 39.450 42.059 -0.174 0.000 1.940 5 L HN 0.455 nan 8.230 nan 0.000 0.675 6 W N 0.930 122.255 121.300 0.042 0.000 2.392 6 W HA -0.035 4.624 4.660 -0.001 0.000 0.279 6 W C 1.483 178.018 176.519 0.026 0.000 1.225 6 W CA 0.813 58.174 57.345 0.027 0.000 1.233 6 W CB 0.052 29.524 29.460 0.020 0.000 1.122 6 W HN 0.153 nan 8.180 nan 0.000 0.561 7 K N -0.179 120.359 120.400 0.229 0.000 2.350 7 K HA 0.406 4.724 4.320 -0.003 0.000 0.241 7 K C -0.159 176.499 176.600 0.096 0.000 0.994 7 K CA -1.136 55.239 56.287 0.145 0.000 0.839 7 K CB 1.516 34.099 32.500 0.139 0.000 1.244 7 K HN -0.334 nan 8.250 nan 0.000 0.443 8 R N 2.295 122.829 120.500 0.058 0.000 2.538 8 R HA 0.024 4.362 4.340 -0.003 0.000 0.282 8 R C -1.983 174.336 176.300 0.032 0.000 1.009 8 R CA -1.027 55.085 56.100 0.019 0.000 1.063 8 R CB -0.122 30.176 30.300 -0.003 0.000 0.945 8 R HN 0.330 nan 8.270 nan 0.000 0.414 9 P HA 0.050 nan 4.420 nan 0.000 0.256 9 P C -0.700 176.495 177.300 -0.176 0.000 1.688 9 P CA 0.096 63.140 63.100 -0.094 0.000 1.162 9 P CB 0.366 31.843 31.700 -0.372 0.000 1.870 10 V N 4.409 124.319 119.914 -0.007 0.000 2.483 10 V HA 0.470 4.588 4.120 -0.003 0.000 0.295 10 V C 0.756 176.869 176.094 0.032 0.000 1.035 10 V CA -0.586 61.688 62.300 -0.043 0.000 0.896 10 V CB 2.053 33.856 31.823 -0.034 0.000 0.986 10 V HN 0.395 nan 8.190 nan 0.000 0.447 11 V N 1.423 121.308 119.914 -0.049 0.000 3.160 11 V HA 0.703 4.821 4.120 -0.003 0.000 0.310 11 V C -0.366 175.664 176.094 -0.107 0.000 1.181 11 V CA -0.655 61.644 62.300 -0.001 0.000 1.047 11 V CB 2.169 34.036 31.823 0.074 0.000 1.068 11 V HN 0.675 nan 8.190 nan 0.000 0.441 12 T N 2.383 116.884 114.554 -0.089 0.000 2.733 12 T HA 0.778 5.126 4.350 -0.003 0.000 0.294 12 T C 0.040 174.583 174.700 -0.262 0.000 0.956 12 T CA 0.380 62.361 62.100 -0.199 0.000 0.987 12 T CB 0.811 69.576 68.868 -0.170 0.000 0.920 12 T HN 1.342 nan 8.240 nan 0.000 0.470 13 A N 3.521 126.134 122.820 -0.344 0.000 2.337 13 A HA 0.774 5.092 4.320 -0.003 0.000 0.331 13 A C -1.391 175.949 177.584 -0.405 0.000 1.137 13 A CA -0.733 51.176 52.037 -0.214 0.000 0.807 13 A CB 0.772 19.738 19.000 -0.056 0.000 1.250 13 A HN 0.799 nan 8.150 nan 0.000 0.468 14 Y N 1.061 121.411 120.300 0.084 0.000 2.342 14 Y HA 0.508 5.056 4.550 -0.003 0.000 0.338 14 Y C -0.015 175.935 175.900 0.083 0.000 0.965 14 Y CA -0.300 57.837 58.100 0.061 0.000 1.159 14 Y CB 1.278 39.763 38.460 0.043 0.000 1.157 14 Y HN 0.419 nan 8.280 nan 0.000 0.486 15 I N 4.285 124.939 120.570 0.141 0.000 2.330 15 I HA 0.190 4.358 4.170 -0.003 0.000 0.286 15 I C -0.260 175.904 176.117 0.077 0.000 1.025 15 I CA -0.533 60.834 61.300 0.113 0.000 1.197 15 I CB 1.056 39.113 38.000 0.095 0.000 1.358 15 I HN 0.647 nan 8.210 nan 0.000 0.467 16 E N 4.988 125.230 120.200 0.070 0.000 2.360 16 E HA -0.263 4.085 4.350 -0.003 0.000 0.238 16 E C 1.071 177.708 176.600 0.061 0.000 1.186 16 E CA 1.061 57.487 56.400 0.043 0.000 0.719 16 E CB -1.296 28.406 29.700 0.005 0.000 1.236 16 E HN 1.195 nan 8.360 nan 0.000 0.386 17 G N -0.492 108.374 108.800 0.110 0.000 2.253 17 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.251 17 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.251 17 G C 0.238 175.253 174.900 0.191 0.000 0.998 17 G CA 0.475 45.652 45.100 0.129 0.000 0.621 17 G HN 0.336 nan 8.290 nan 0.000 0.524 18 Q N 1.933 121.816 119.800 0.138 0.000 2.279 18 Q HA 0.396 4.734 4.340 -0.003 0.000 0.256 18 Q C -2.308 173.714 176.000 0.037 0.000 0.937 18 Q CA -1.635 54.224 55.803 0.093 0.000 0.933 18 Q CB 1.904 30.659 28.738 0.028 0.000 1.189 18 Q HN 0.322 nan 8.270 nan 0.000 0.417 19 P HA 0.134 nan 4.420 nan 0.000 0.280 19 P C -1.040 176.119 177.300 -0.235 0.000 1.244 19 P CA -0.083 62.807 63.100 -0.350 0.000 0.784 19 P CB 1.298 32.879 31.700 -0.199 0.000 0.913 20 V N 2.916 122.654 119.914 -0.293 0.000 2.932 20 V HA 0.274 4.392 4.120 -0.003 0.000 0.307 20 V C -0.984 174.962 176.094 -0.247 0.000 1.147 20 V CA -0.774 61.403 62.300 -0.205 0.000 0.951 20 V CB 2.444 34.176 31.823 -0.151 0.000 1.031 20 V HN 0.378 nan 8.190 nan 0.000 0.426 21 E N 4.252 124.334 120.200 -0.197 0.000 2.259 21 E HA 0.513 4.861 4.350 -0.003 0.000 0.281 21 E C -0.427 176.017 176.600 -0.259 0.000 1.027 21 E CA -0.082 56.197 56.400 -0.201 0.000 0.838 21 E CB 1.731 31.351 29.700 -0.133 0.000 1.066 21 E HN 0.862 nan 8.360 nan 0.000 0.401 22 V N 0.250 119.954 119.914 -0.350 0.000 2.876 22 V HA 0.516 4.634 4.120 -0.003 0.000 0.312 22 V C -0.684 175.204 176.094 -0.343 0.000 1.085 22 V CA -1.319 60.703 62.300 -0.463 0.000 0.945 22 V CB 1.912 33.095 31.823 -1.067 0.000 1.017 22 V HN 0.442 nan 8.190 nan 0.000 0.428 23 L N 4.584 125.652 121.223 -0.258 0.000 2.265 23 L HA 0.553 4.891 4.340 -0.003 0.000 0.288 23 L C -0.306 176.462 176.870 -0.170 0.000 1.058 23 L CA -0.244 54.486 54.840 -0.182 0.000 0.809 23 L CB 0.714 42.702 42.059 -0.118 0.000 1.179 23 L HN 0.730 nan 8.230 nan 0.000 0.429 24 L N 5.091 126.187 121.223 -0.211 0.000 2.369 24 L HA 0.264 4.602 4.340 -0.003 0.000 0.279 24 L C -0.406 176.389 176.870 -0.125 0.000 1.108 24 L CA 0.021 54.755 54.840 -0.176 0.000 0.852 24 L CB 0.299 42.139 42.059 -0.365 0.000 1.169 24 L HN 0.620 nan 8.230 nan 0.000 0.452 25 D N 1.884 122.253 120.400 -0.051 0.000 2.440 25 D HA 0.106 4.745 4.640 -0.003 0.000 0.252 25 D C 1.114 177.397 176.300 -0.029 0.000 1.180 25 D CA -0.424 53.550 54.000 -0.044 0.000 0.894 25 D CB 1.477 42.261 40.800 -0.026 0.000 1.111 25 D HN 0.574 nan 8.370 nan 0.000 0.544 26 T N -0.170 114.359 114.554 -0.041 0.000 3.007 26 T HA 0.023 4.371 4.350 -0.003 0.000 0.270 26 T C 1.633 176.317 174.700 -0.026 0.000 1.107 26 T CA 0.719 62.801 62.100 -0.031 0.000 1.118 26 T CB 0.043 68.890 68.868 -0.034 0.000 0.889 26 T HN 0.307 nan 8.240 nan 0.000 0.506 27 G N 0.462 109.245 108.800 -0.029 0.000 3.141 27 G HA2 0.539 4.497 3.960 -0.003 0.000 0.218 27 G HA3 0.539 4.497 3.960 -0.003 0.000 0.218 27 G C 0.325 175.211 174.900 -0.024 0.000 1.170 27 G CA 0.004 45.087 45.100 -0.027 0.000 0.769 27 G HN 0.820 nan 8.290 nan 0.000 0.546 28 A N 0.097 122.907 122.820 -0.017 0.000 2.318 28 A HA 0.583 4.901 4.320 -0.003 0.000 0.324 28 A C 0.460 178.041 177.584 -0.005 0.000 1.170 28 A CA -0.535 51.496 52.037 -0.010 0.000 0.810 28 A CB 1.193 20.193 19.000 -0.001 0.000 1.198 28 A HN 0.020 nan 8.150 nan 0.000 0.484 29 D N 0.670 121.067 120.400 -0.004 0.000 2.162 29 D HA 0.001 4.639 4.640 -0.003 0.000 0.203 29 D C -0.018 176.282 176.300 -0.000 0.000 0.967 29 D CA 1.362 55.361 54.000 -0.002 0.000 0.840 29 D CB 0.304 41.105 40.800 0.001 0.000 0.972 29 D HN 0.631 nan 8.370 nan 0.000 0.482 30 D N -0.420 119.984 120.400 0.006 0.000 2.525 30 D HA 0.366 5.004 4.640 -0.003 0.000 0.249 30 D C -0.473 175.842 176.300 0.025 0.000 1.072 30 D CA -0.450 53.556 54.000 0.010 0.000 1.067 30 D CB 1.658 42.470 40.800 0.019 0.000 1.282 30 D HN -0.268 nan 8.370 nan 0.000 0.587 31 S N -0.046 115.672 115.700 0.031 0.000 2.454 31 S HA 0.624 5.092 4.470 -0.003 0.000 0.306 31 S C -0.109 174.548 174.600 0.095 0.000 1.100 31 S CA -0.652 57.598 58.200 0.082 0.000 1.087 31 S CB 0.905 64.114 63.200 0.015 0.000 1.019 31 S HN 0.233 nan 8.310 nan 0.000 0.480 32 I N 2.703 123.341 120.570 0.114 0.000 2.499 32 I HA 0.492 4.660 4.170 -0.003 0.000 0.288 32 I C -1.005 175.161 176.117 0.083 0.000 1.048 32 I CA -0.829 60.521 61.300 0.082 0.000 1.062 32 I CB 1.896 39.924 38.000 0.046 0.000 1.238 32 I HN 0.258 nan 8.210 nan 0.000 0.426 33 V N 4.292 124.252 119.914 0.077 0.000 2.769 33 V HA 0.822 4.940 4.120 -0.003 0.000 0.312 33 V C 0.014 176.119 176.094 0.018 0.000 1.061 33 V CA -0.525 61.804 62.300 0.048 0.000 0.931 33 V CB 2.040 33.910 31.823 0.079 0.000 1.010 33 V HN 0.846 nan 8.190 nan 0.000 0.433 34 A N 1.847 124.664 122.820 -0.005 0.000 2.330 34 A HA 0.797 5.115 4.320 -0.003 0.000 0.329 34 A C 0.814 178.386 177.584 -0.020 0.000 1.135 34 A CA -0.079 51.952 52.037 -0.011 0.000 0.817 34 A CB 1.239 20.230 19.000 -0.015 0.000 1.269 34 A HN 2.222 nan 8.150 nan 0.000 0.469 35 G N -0.078 108.710 108.800 -0.020 0.000 2.225 35 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.264 35 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.264 35 G C -0.279 174.602 174.900 -0.031 0.000 1.060 35 G CA 0.458 45.543 45.100 -0.024 0.000 0.833 35 G HN 0.778 nan 8.290 nan 0.000 0.498 36 I N -0.017 120.528 120.570 -0.041 0.000 2.499 36 I HA 0.361 4.529 4.170 -0.003 0.000 0.288 36 I C -0.096 175.969 176.117 -0.087 0.000 1.048 36 I CA -1.095 60.168 61.300 -0.062 0.000 1.062 36 I CB 1.829 39.785 38.000 -0.073 0.000 1.238 36 I HN 0.155 nan 8.210 nan 0.000 0.426 37 E N 6.346 126.497 120.200 -0.081 0.000 2.073 37 E HA 0.361 4.709 4.350 -0.003 0.000 0.269 37 E C 0.195 176.720 176.600 -0.125 0.000 0.917 37 E CA -0.243 56.112 56.400 -0.075 0.000 0.757 37 E CB 1.648 31.331 29.700 -0.027 0.000 1.111 37 E HN 0.482 nan 8.360 nan 0.000 0.410 38 L N 2.408 123.477 121.223 -0.257 0.000 2.667 38 L HA 0.306 4.644 4.340 -0.003 0.000 0.232 38 L C 0.898 177.725 176.870 -0.072 0.000 1.138 38 L CA -0.090 54.529 54.840 -0.368 0.000 0.921 38 L CB 0.028 41.470 42.059 -1.029 0.000 1.180 38 L HN 0.728 nan 8.230 nan 0.000 0.487 39 G N 1.588 110.450 108.800 0.103 0.000 2.566 39 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.599 39 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.599 39 G C -0.046 175.107 174.900 0.422 0.000 1.292 39 G CA -0.066 45.168 45.100 0.223 0.000 0.922 39 G HN 0.352 nan 8.290 nan 0.000 0.514 40 N N -0.201 118.687 118.700 0.313 0.000 2.270 40 N HA 0.012 4.750 4.740 -0.003 0.000 0.198 40 N C 0.464 176.033 175.510 0.098 0.000 1.117 40 N CA 0.618 53.856 53.050 0.313 0.000 0.845 40 N CB 0.131 38.715 38.487 0.161 0.000 0.980 40 N HN 0.670 nan 8.380 nan 0.000 0.486 41 N N 0.534 119.337 118.700 0.171 0.000 3.083 41 N HA 0.067 4.805 4.740 -0.003 0.000 0.260 41 N C -1.232 174.233 175.510 -0.074 0.000 1.163 41 N CA -0.501 52.549 53.050 -0.001 0.000 1.060 41 N CB 0.094 38.618 38.487 0.063 0.000 1.345 41 N HN 0.310 nan 8.380 nan 0.000 0.515 42 Y N -1.314 118.826 120.300 -0.268 0.000 2.669 42 Y HA 0.626 5.174 4.550 -0.003 0.000 0.335 42 Y C -0.926 174.810 175.900 -0.273 0.000 1.116 42 Y CA -1.271 56.522 58.100 -0.512 0.000 1.081 42 Y CB 0.733 38.621 38.460 -0.953 0.000 1.297 42 Y HN -0.123 nan 8.280 nan 0.000 0.484 43 S N 2.120 117.801 115.700 -0.032 0.000 2.454 43 S HA 0.539 5.007 4.470 -0.003 0.000 0.306 43 S C -2.944 171.741 174.600 0.141 0.000 1.100 43 S CA -1.375 56.812 58.200 -0.020 0.000 1.087 43 S CB 1.422 64.601 63.200 -0.035 0.000 1.019 43 S HN 0.419 nan 8.310 nan 0.000 0.480 44 P HA 0.325 nan 4.420 nan 0.000 0.271 44 P C -0.498 176.843 177.300 0.068 0.000 1.216 44 P CA -0.292 62.901 63.100 0.155 0.000 0.771 44 P CB 0.556 32.333 31.700 0.128 0.000 0.864 45 K N 2.369 122.802 120.400 0.055 0.000 2.469 45 K HA 0.617 4.935 4.320 -0.003 0.000 0.268 45 K C -0.619 176.013 176.600 0.054 0.000 1.027 45 K CA -0.777 55.536 56.287 0.044 0.000 0.893 45 K CB 2.157 34.682 32.500 0.042 0.000 1.460 45 K HN 0.349 nan 8.250 nan 0.000 0.449 46 I N 1.179 121.792 120.570 0.071 0.000 2.545 46 I HA 0.360 4.528 4.170 -0.003 0.000 0.292 46 I C -0.894 175.334 176.117 0.185 0.000 1.040 46 I CA -1.100 60.273 61.300 0.122 0.000 1.068 46 I CB 2.265 40.315 38.000 0.084 0.000 1.251 46 I HN 0.048 nan 8.210 nan 0.000 0.424 47 V N 4.273 124.309 119.914 0.204 0.000 2.656 47 V HA 0.726 4.844 4.120 -0.003 0.000 0.307 47 V C 0.211 176.342 176.094 0.062 0.000 1.051 47 V CA -0.480 61.905 62.300 0.141 0.000 0.893 47 V CB 1.998 33.853 31.823 0.055 0.000 0.999 47 V HN 0.875 nan 8.190 nan 0.000 0.426 48 G N 1.489 110.192 108.800 -0.162 0.000 2.432 48 G HA2 0.800 4.758 3.960 -0.003 0.000 0.331 48 G HA3 0.800 4.758 3.960 -0.003 0.000 0.331 48 G C -0.214 174.433 174.900 -0.422 0.000 1.170 48 G CA 0.024 44.647 45.100 -0.795 0.000 0.943 48 G HN 1.126 nan 8.290 nan 0.000 0.483 49 G N -0.308 108.245 108.800 -0.411 0.000 2.976 49 G HA2 0.476 4.434 3.960 -0.003 0.000 0.276 49 G HA3 0.476 4.434 3.960 -0.003 0.000 0.276 49 G C -0.818 173.957 174.900 -0.208 0.000 1.207 49 G CA -0.762 44.201 45.100 -0.228 0.000 0.803 49 G HN 0.543 nan 8.290 nan 0.000 0.572 50 I N 1.619 122.110 120.570 -0.131 0.000 2.634 50 I HA 0.341 4.509 4.170 -0.003 0.000 0.284 50 I C 1.760 177.818 176.117 -0.099 0.000 1.124 50 I CA 1.927 63.169 61.300 -0.097 0.000 1.417 50 I CB 0.453 38.414 38.000 -0.065 0.000 1.396 50 I HN 1.364 nan 8.210 nan 0.000 0.571 51 G N 4.072 112.825 108.800 -0.078 0.000 2.234 51 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.260 51 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.260 51 G C 0.605 175.469 174.900 -0.060 0.000 0.987 51 G CA 0.350 45.416 45.100 -0.056 0.000 0.625 51 G HN 1.582 nan 8.290 nan 0.000 0.532 52 G N -1.622 107.094 108.800 -0.140 0.000 2.260 52 G HA2 0.478 4.436 3.960 -0.003 0.000 0.250 52 G HA3 0.478 4.436 3.960 -0.003 0.000 0.250 52 G C -0.842 173.829 174.900 -0.382 0.000 1.340 52 G CA -0.177 44.844 45.100 -0.132 0.000 1.056 52 G HN 1.000 nan 8.290 nan 0.000 0.471 53 F N 0.583 120.532 119.950 -0.001 0.000 2.579 53 F HA 0.851 5.376 4.527 -0.003 0.000 0.324 53 F C 0.751 176.551 175.800 -0.000 0.000 1.058 53 F CA -0.592 57.408 58.000 -0.000 0.000 0.944 53 F CB 2.117 41.117 39.000 0.000 0.000 1.245 53 F HN 0.651 nan 8.300 nan 0.000 0.477 54 I N -0.840 119.835 120.570 0.174 0.000 2.865 54 I HA 0.571 4.739 4.170 -0.003 0.000 0.302 54 I C -1.264 174.913 176.117 0.101 0.000 1.140 54 I CA -1.011 60.350 61.300 0.101 0.000 1.021 54 I CB 2.208 40.235 38.000 0.044 0.000 1.233 54 I HN 0.332 nan 8.210 nan 0.000 0.427 55 N N 2.986 121.725 118.700 0.064 0.000 2.499 55 N HA 0.473 5.211 4.740 -0.003 0.000 0.281 55 N C -0.490 175.035 175.510 0.024 0.000 1.098 55 N CA -0.050 53.028 53.050 0.047 0.000 0.979 55 N CB 1.896 40.403 38.487 0.032 0.000 1.121 55 N HN 0.889 nan 8.380 nan 0.000 0.466 56 T N -1.517 113.049 114.554 0.020 0.000 2.887 56 T HA 0.547 4.895 4.350 -0.003 0.000 0.292 56 T C -0.579 174.094 174.700 -0.045 0.000 1.087 56 T CA -0.951 61.147 62.100 -0.004 0.000 1.009 56 T CB 1.988 70.869 68.868 0.023 0.000 1.203 56 T HN 0.227 nan 8.240 nan 0.000 0.518 57 K N 1.139 121.476 120.400 -0.105 0.000 2.450 57 K HA 0.381 4.699 4.320 -0.003 0.000 0.257 57 K C -0.752 175.755 176.600 -0.156 0.000 0.953 57 K CA -0.581 55.544 56.287 -0.271 0.000 0.844 57 K CB 2.091 34.159 32.500 -0.721 0.000 1.103 57 K HN 0.740 nan 8.250 nan 0.000 0.429 58 E N 3.732 123.860 120.200 -0.121 0.000 2.174 58 E HA 0.186 4.534 4.350 -0.003 0.000 0.282 58 E C -1.280 175.192 176.600 -0.213 0.000 0.992 58 E CA -0.557 55.803 56.400 -0.066 0.000 0.803 58 E CB 0.675 30.372 29.700 -0.005 0.000 1.090 58 E HN 0.384 nan 8.360 nan 0.000 0.396 59 Y N 2.803 123.147 120.300 0.074 0.000 2.429 59 Y HA 0.365 4.913 4.550 -0.003 0.000 0.342 59 Y C 0.304 176.225 175.900 0.035 0.000 1.004 59 Y CA -0.943 57.199 58.100 0.070 0.000 1.075 59 Y CB 1.553 40.049 38.460 0.061 0.000 1.214 59 Y HN 0.265 nan 8.280 nan 0.000 0.455 60 K N 1.802 122.299 120.400 0.162 0.000 2.118 60 K HA 0.277 4.595 4.320 -0.003 0.000 0.254 60 K C -0.260 176.392 176.600 0.086 0.000 0.961 60 K CA -0.704 55.637 56.287 0.090 0.000 0.876 60 K CB 1.070 33.602 32.500 0.052 0.000 1.077 60 K HN 0.757 nan 8.250 nan 0.000 0.440 61 N N -0.414 118.314 118.700 0.048 0.000 2.754 61 N HA -0.153 4.585 4.740 -0.003 0.000 0.248 61 N C -0.667 174.863 175.510 0.033 0.000 1.093 61 N CA 0.454 53.524 53.050 0.033 0.000 0.699 61 N CB -1.551 36.956 38.487 0.034 0.000 1.016 61 N HN 0.231 nan 8.380 nan 0.000 0.552 62 V N 0.572 120.504 119.914 0.030 0.000 2.583 62 V HA 0.105 4.223 4.120 -0.003 0.000 0.287 62 V C 1.082 177.178 176.094 0.004 0.000 1.051 62 V CA -0.537 61.773 62.300 0.017 0.000 1.010 62 V CB 1.850 33.680 31.823 0.012 0.000 0.988 62 V HN 0.181 nan 8.190 nan 0.000 0.478 63 E N 4.164 124.372 120.200 0.013 0.000 2.257 63 E HA 0.377 4.725 4.350 -0.003 0.000 0.278 63 E C -1.264 175.360 176.600 0.041 0.000 1.049 63 E CA -0.302 56.112 56.400 0.023 0.000 0.876 63 E CB 0.618 30.336 29.700 0.030 0.000 1.035 63 E HN 0.549 nan 8.360 nan 0.000 0.419 64 I N 4.023 124.616 120.570 0.038 0.000 2.498 64 I HA 0.233 4.402 4.170 -0.003 0.000 0.290 64 I C -0.420 175.764 176.117 0.112 0.000 1.032 64 I CA -0.445 60.901 61.300 0.077 0.000 1.073 64 I CB 2.066 40.052 38.000 -0.023 0.000 1.251 64 I HN 0.514 nan 8.210 nan 0.000 0.426 65 E N 5.838 126.156 120.200 0.196 0.000 2.191 65 E HA 0.696 5.044 4.350 -0.003 0.000 0.263 65 E C -1.803 174.965 176.600 0.280 0.000 0.881 65 E CA -0.585 55.942 56.400 0.211 0.000 0.757 65 E CB 1.871 31.696 29.700 0.209 0.000 1.147 65 E HN 0.375 nan 8.360 nan 0.000 0.414 66 V N 6.175 126.222 119.914 0.222 0.000 2.569 66 V HA 0.226 4.344 4.120 -0.003 0.000 0.301 66 V C 0.250 176.451 176.094 0.178 0.000 1.044 66 V CA -0.780 61.651 62.300 0.219 0.000 0.874 66 V CB 1.496 33.462 31.823 0.239 0.000 1.002 66 V HN 0.910 nan 8.190 nan 0.000 0.424 67 L N 4.537 125.866 121.223 0.177 0.000 3.854 67 L HA -0.259 4.079 4.340 -0.003 0.000 0.460 67 L C 0.931 177.863 176.870 0.104 0.000 1.228 67 L CA 0.768 55.690 54.840 0.136 0.000 0.760 67 L CB -1.412 40.725 42.059 0.129 0.000 1.597 67 L HN 1.064 nan 8.230 nan 0.000 0.852 68 N N -1.343 117.418 118.700 0.102 0.000 2.741 68 N HA -0.169 4.569 4.740 -0.003 0.000 0.250 68 N C -0.383 175.163 175.510 0.060 0.000 1.115 68 N CA 1.442 54.529 53.050 0.063 0.000 0.724 68 N CB -0.071 38.440 38.487 0.040 0.000 1.090 68 N HN 0.393 nan 8.380 nan 0.000 0.558 69 K N 0.674 121.121 120.400 0.079 0.000 2.259 69 K HA 0.444 4.762 4.320 -0.003 0.000 0.252 69 K C -0.281 176.360 176.600 0.067 0.000 0.936 69 K CA -0.449 55.877 56.287 0.065 0.000 0.810 69 K CB 1.877 34.419 32.500 0.070 0.000 1.143 69 K HN 0.048 nan 8.250 nan 0.000 0.427 70 K N 1.739 122.166 120.400 0.046 0.000 2.413 70 K HA 0.417 4.735 4.320 -0.003 0.000 0.257 70 K C -0.542 176.072 176.600 0.024 0.000 0.946 70 K CA -0.677 55.634 56.287 0.041 0.000 0.823 70 K CB 1.707 34.225 32.500 0.031 0.000 1.109 70 K HN 0.469 nan 8.250 nan 0.000 0.427 71 V N -0.259 119.664 119.914 0.015 0.000 3.141 71 V HA 0.653 4.771 4.120 -0.003 0.000 0.312 71 V C -0.862 175.224 176.094 -0.013 0.000 1.157 71 V CA -1.222 61.075 62.300 -0.006 0.000 1.041 71 V CB 2.150 33.958 31.823 -0.025 0.000 1.071 71 V HN 0.616 nan 8.190 nan 0.000 0.441 72 R N 1.070 121.559 120.500 -0.018 0.000 2.437 72 R HA 0.900 5.238 4.340 -0.003 0.000 0.310 72 R C -0.477 175.803 176.300 -0.033 0.000 0.955 72 R CA -0.077 56.013 56.100 -0.016 0.000 0.851 72 R CB 1.711 32.009 30.300 -0.003 0.000 1.161 72 R HN 1.257 nan 8.270 nan 0.000 0.446 73 A N 1.514 124.307 122.820 -0.046 0.000 2.583 73 A HA 0.596 4.914 4.320 -0.003 0.000 0.289 73 A C -0.758 176.804 177.584 -0.037 0.000 1.151 73 A CA -0.606 51.394 52.037 -0.062 0.000 0.695 73 A CB 1.667 20.589 19.000 -0.129 0.000 1.290 73 A HN 0.473 nan 8.150 nan 0.000 0.419 74 T N 1.407 115.942 114.554 -0.031 0.000 2.869 74 T HA 0.545 4.893 4.350 -0.003 0.000 0.295 74 T C -0.292 174.407 174.700 -0.001 0.000 0.987 74 T CA 0.284 62.389 62.100 0.007 0.000 1.109 74 T CB 0.243 69.116 68.868 0.008 0.000 0.932 74 T HN 0.414 nan 8.240 nan 0.000 0.518 75 I N 2.678 123.287 120.570 0.065 0.000 2.802 75 I HA 0.441 4.609 4.170 -0.003 0.000 0.298 75 I C -0.779 175.433 176.117 0.160 0.000 1.176 75 I CA -0.900 60.445 61.300 0.075 0.000 1.025 75 I CB 2.382 40.417 38.000 0.057 0.000 1.243 75 I HN 0.586 nan 8.210 nan 0.000 0.424 76 M N 4.021 123.699 119.600 0.130 0.000 2.535 76 M HA 0.412 4.890 4.480 -0.003 0.000 0.314 76 M C -0.288 176.089 176.300 0.127 0.000 1.153 76 M CA -0.698 54.684 55.300 0.138 0.000 0.924 76 M CB 2.490 35.135 32.600 0.075 0.000 1.710 76 M HN 0.611 nan 8.290 nan 0.000 0.451 77 T N -0.719 113.915 114.554 0.134 0.000 2.888 77 T HA 0.959 5.307 4.350 -0.003 0.000 0.284 77 T C -0.206 174.510 174.700 0.027 0.000 1.017 77 T CA -0.662 61.483 62.100 0.075 0.000 1.022 77 T CB 1.981 70.894 68.868 0.075 0.000 1.013 77 T HN 0.966 nan 8.240 nan 0.000 0.465 78 G N 0.702 109.510 108.800 0.013 0.000 2.368 78 G HA2 0.397 4.355 3.960 -0.003 0.000 0.293 78 G HA3 0.397 4.355 3.960 -0.003 0.000 0.293 78 G C -1.769 173.131 174.900 0.001 0.000 1.467 78 G CA -0.882 44.219 45.100 0.002 0.000 0.804 78 G HN 0.743 nan 8.290 nan 0.000 0.535 79 D N 0.606 121.006 120.400 -0.001 0.000 2.398 79 D HA 0.436 5.074 4.640 -0.003 0.000 0.250 79 D C 0.234 176.531 176.300 -0.004 0.000 1.287 79 D CA 0.443 54.441 54.000 -0.003 0.000 0.992 79 D CB 0.410 41.209 40.800 -0.001 0.000 1.071 79 D HN 0.413 nan 8.370 nan 0.000 0.514 80 T N 2.765 117.314 114.554 -0.007 0.000 2.856 80 T HA 0.493 4.841 4.350 -0.003 0.000 0.283 80 T C -1.678 173.012 174.700 -0.018 0.000 1.008 80 T CA -1.879 60.214 62.100 -0.011 0.000 0.997 80 T CB 1.570 70.433 68.868 -0.009 0.000 0.992 80 T HN 0.059 nan 8.240 nan 0.000 0.454 81 P HA 0.285 nan 4.420 nan 0.000 0.219 81 P C -0.257 177.024 177.300 -0.030 0.000 1.150 81 P CA 0.743 63.828 63.100 -0.023 0.000 0.814 81 P CB 0.197 31.883 31.700 -0.023 0.000 0.787 82 I N -0.806 119.743 120.570 -0.035 0.000 2.647 82 I HA 0.241 4.409 4.170 -0.003 0.000 0.295 82 I C -0.398 175.689 176.117 -0.051 0.000 1.078 82 I CA -1.203 60.068 61.300 -0.048 0.000 1.048 82 I CB 1.989 39.959 38.000 -0.051 0.000 1.239 82 I HN -0.266 nan 8.210 nan 0.000 0.421 83 N N 5.853 124.508 118.700 -0.074 0.000 2.520 83 N HA 0.383 5.121 4.740 -0.003 0.000 0.273 83 N C -0.793 174.661 175.510 -0.094 0.000 1.155 83 N CA -0.104 52.900 53.050 -0.078 0.000 0.967 83 N CB 1.468 39.880 38.487 -0.124 0.000 1.092 83 N HN 0.323 nan 8.380 nan 0.000 0.457 84 I N 2.352 122.915 120.570 -0.012 0.000 2.465 84 I HA 0.352 4.520 4.170 -0.003 0.000 0.291 84 I C -0.655 175.613 176.117 0.251 0.000 1.014 84 I CA -0.542 60.777 61.300 0.031 0.000 1.093 84 I CB 1.123 39.143 38.000 0.033 0.000 1.267 84 I HN 0.211 nan 8.210 nan 0.000 0.431 85 F N 4.022 123.938 119.950 -0.056 0.000 2.361 85 F HA 0.591 5.117 4.527 -0.002 0.000 0.364 85 F C 0.870 176.638 175.800 -0.054 0.000 1.117 85 F CA -1.035 56.935 58.000 -0.049 0.000 1.071 85 F CB 1.380 40.345 39.000 -0.058 0.000 1.188 85 F HN 0.488 nan 8.300 nan 0.000 0.464 86 G N 3.369 112.239 108.800 0.116 0.000 2.532 86 G HA2 0.261 4.219 3.960 -0.003 0.000 0.291 86 G HA3 0.261 4.219 3.960 -0.003 0.000 0.291 86 G C 1.027 175.930 174.900 0.006 0.000 1.349 86 G CA -0.621 44.503 45.100 0.040 0.000 1.038 86 G HN 0.585 nan 8.290 nan 0.000 0.518 87 R N 0.208 120.704 120.500 -0.006 0.000 2.139 87 R HA -0.159 4.180 4.340 -0.003 0.000 0.243 87 R C 2.387 178.671 176.300 -0.027 0.000 1.145 87 R CA 1.578 57.670 56.100 -0.014 0.000 0.976 87 R CB -0.205 30.088 30.300 -0.012 0.000 0.866 87 R HN 0.698 nan 8.270 nan 0.000 0.449 88 N N 1.172 119.851 118.700 -0.036 0.000 2.166 88 N HA -0.183 4.555 4.740 -0.003 0.000 0.186 88 N C 1.610 177.072 175.510 -0.080 0.000 1.019 88 N CA 1.499 54.519 53.050 -0.049 0.000 0.856 88 N CB -0.248 38.211 38.487 -0.048 0.000 0.993 88 N HN 0.302 nan 8.380 nan 0.000 0.426 89 I N 0.477 120.974 120.570 -0.121 0.000 2.703 89 I HA -0.028 4.140 4.170 -0.003 0.000 0.259 89 I C 2.205 178.269 176.117 -0.088 0.000 1.151 89 I CA 0.211 61.402 61.300 -0.181 0.000 1.470 89 I CB -0.013 37.724 38.000 -0.438 0.000 1.112 89 I HN -0.011 nan 8.210 nan 0.000 0.437 90 L N 0.483 121.682 121.223 -0.040 0.000 2.083 90 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 90 L C 2.799 179.666 176.870 -0.005 0.000 1.083 90 L CA 1.953 56.790 54.840 -0.005 0.000 0.752 90 L CB -1.300 40.758 42.059 -0.001 0.000 0.899 90 L HN 0.402 nan 8.230 nan 0.000 0.433 91 T N -2.332 112.212 114.554 -0.015 0.000 2.821 91 T HA -0.068 4.280 4.350 -0.003 0.000 0.267 91 T C 2.000 176.694 174.700 -0.010 0.000 1.046 91 T CA 0.849 62.944 62.100 -0.009 0.000 1.139 91 T CB -0.357 68.503 68.868 -0.012 0.000 0.871 91 T HN 0.300 nan 8.240 nan 0.000 0.454 92 A N 1.479 124.285 122.820 -0.023 0.000 1.972 92 A HA 0.212 4.530 4.320 -0.003 0.000 0.219 92 A C 2.317 179.896 177.584 -0.008 0.000 1.169 92 A CA 1.065 53.089 52.037 -0.022 0.000 0.635 92 A CB -0.807 18.166 19.000 -0.045 0.000 0.810 92 A HN 0.566 nan 8.150 nan 0.000 0.446 93 L N -1.590 119.633 121.223 -0.000 0.000 2.509 93 L HA 0.184 4.522 4.340 -0.003 0.000 0.222 93 L C 1.662 178.551 176.870 0.032 0.000 1.123 93 L CA 0.553 55.408 54.840 0.025 0.000 0.856 93 L CB -0.151 41.935 42.059 0.046 0.000 0.985 93 L HN 0.573 nan 8.230 nan 0.000 0.456 94 G N 0.071 108.884 108.800 0.022 0.000 2.136 94 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.242 94 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.242 94 G C 0.273 175.193 174.900 0.033 0.000 0.989 94 G CA -0.147 44.968 45.100 0.024 0.000 0.682 94 G HN 0.189 nan 8.290 nan 0.000 0.522 95 M N 0.918 120.540 119.600 0.037 0.000 2.241 95 M HA 0.503 4.981 4.480 -0.003 0.000 0.335 95 M C 0.860 177.178 176.300 0.030 0.000 1.122 95 M CA 0.652 55.980 55.300 0.046 0.000 1.164 95 M CB 1.275 33.904 32.600 0.048 0.000 1.459 95 M HN 0.686 nan 8.290 nan 0.000 0.461 96 S N 1.881 117.602 115.700 0.035 0.000 2.579 96 S HA 0.703 5.171 4.470 -0.003 0.000 0.272 96 S C -1.385 173.229 174.600 0.023 0.000 1.141 96 S CA -1.102 57.112 58.200 0.022 0.000 0.843 96 S CB 1.772 64.984 63.200 0.020 0.000 1.122 96 S HN 0.568 nan 8.310 nan 0.000 0.468 97 L N 2.274 123.503 121.223 0.010 0.000 2.287 97 L HA 0.680 5.018 4.340 -0.003 0.000 0.287 97 L C -1.178 175.694 176.870 0.003 0.000 1.022 97 L CA -0.109 54.733 54.840 0.004 0.000 0.814 97 L CB 0.566 42.620 42.059 -0.009 0.000 1.217 97 L HN 0.878 nan 8.230 nan 0.000 0.420 98 N N 4.721 123.424 118.700 0.005 0.000 2.292 98 N HA 0.765 5.503 4.740 -0.003 0.000 0.303 98 N C -1.387 174.120 175.510 -0.005 0.000 1.140 98 N CA -0.689 52.363 53.050 0.003 0.000 0.788 98 N CB 2.232 40.725 38.487 0.011 0.000 1.361 98 N HN 0.540 nan 8.380 nan 0.000 0.489 99 L N 0.000 121.220 121.223 -0.005 0.000 2.949 99 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 99 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 99 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502