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 1hos_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 2.088 121.906 119.800 0.030 0.000 2.325 2 Q HA 0.666 5.005 4.340 -0.001 0.000 0.262 2 Q C -1.137 174.884 176.000 0.035 0.000 0.968 2 Q CA -0.528 55.294 55.803 0.032 0.000 0.877 2 Q CB 0.873 29.634 28.738 0.037 0.000 1.253 2 Q HN 0.404 nan 8.270 nan 0.000 0.448 3 I N 4.275 124.862 120.570 0.029 0.000 2.382 3 I HA 0.249 4.419 4.170 -0.001 0.000 0.285 3 I C 0.245 176.384 176.117 0.036 0.000 1.007 3 I CA -0.744 60.575 61.300 0.032 0.000 1.142 3 I CB 1.706 39.714 38.000 0.014 0.000 1.289 3 I HN 0.664 nan 8.210 nan 0.000 0.453 4 T N 3.612 118.209 114.554 0.072 0.000 2.868 4 T HA 0.403 4.752 4.350 -0.001 0.000 0.292 4 T C 0.520 175.223 174.700 0.006 0.000 1.028 4 T CA -0.585 61.557 62.100 0.071 0.000 1.059 4 T CB 1.311 70.320 68.868 0.235 0.000 0.991 4 T HN 0.437 nan 8.240 nan 0.000 0.531 5 L N 0.556 121.680 121.223 -0.164 0.000 2.848 5 L HA 0.304 4.644 4.340 -0.001 0.000 0.240 5 L C 0.846 177.551 176.870 -0.273 0.000 1.232 5 L CA -0.488 54.230 54.840 -0.204 0.000 1.031 5 L CB -0.441 41.482 42.059 -0.227 0.000 1.338 5 L HN 0.768 nan 8.230 nan 0.000 0.509 6 W N -0.086 121.209 121.300 -0.007 0.000 2.518 6 W HA 0.012 4.671 4.660 -0.001 0.000 0.273 6 W C 1.380 177.894 176.519 -0.008 0.000 1.247 6 W CA -0.019 57.322 57.345 -0.007 0.000 1.288 6 W CB 0.173 29.631 29.460 -0.005 0.000 1.107 6 W HN 0.170 nan 8.180 nan 0.000 0.586 7 Q N -0.559 119.350 119.800 0.182 0.000 2.359 7 Q HA 0.432 4.771 4.340 -0.001 0.000 0.275 7 Q C -0.538 175.489 176.000 0.046 0.000 1.082 7 Q CA -0.952 54.915 55.803 0.106 0.000 0.849 7 Q CB 1.241 30.040 28.738 0.103 0.000 1.377 7 Q HN -0.226 nan 8.270 nan 0.000 0.452 8 R N 2.138 122.655 120.500 0.028 0.000 2.489 8 R HA 0.172 4.512 4.340 -0.001 0.000 0.287 8 R C -1.959 174.346 176.300 0.008 0.000 1.053 8 R CA -0.969 55.135 56.100 0.007 0.000 1.036 8 R CB 0.357 30.659 30.300 0.003 0.000 0.966 8 R HN 0.411 nan 8.270 nan 0.000 0.432 9 P HA -0.010 nan 4.420 nan 0.000 0.252 9 P C -0.930 176.367 177.300 -0.003 0.000 1.694 9 P CA 0.383 63.481 63.100 -0.003 0.000 1.163 9 P CB 0.064 31.755 31.700 -0.015 0.000 1.934 10 L N 2.542 123.767 121.223 0.003 0.000 2.307 10 L HA 0.565 4.905 4.340 -0.001 0.000 0.282 10 L C 0.476 177.348 176.870 0.003 0.000 1.051 10 L CA -0.902 53.939 54.840 0.001 0.000 0.804 10 L CB 1.937 43.999 42.059 0.004 0.000 1.197 10 L HN 0.023 nan 8.230 nan 0.000 0.431 11 V N 1.407 121.321 119.914 -0.000 0.000 3.040 11 V HA 0.438 4.558 4.120 -0.001 0.000 0.312 11 V C -0.087 176.009 176.094 0.004 0.000 1.115 11 V CA -0.390 61.912 62.300 0.002 0.000 0.998 11 V CB 2.951 34.770 31.823 -0.007 0.000 1.042 11 V HN 0.796 nan 8.190 nan 0.000 0.433 12 T N 5.421 119.981 114.554 0.010 0.000 2.889 12 T HA 0.618 4.968 4.350 -0.001 0.000 0.291 12 T C -0.297 174.410 174.700 0.013 0.000 0.995 12 T CA 0.066 62.173 62.100 0.011 0.000 1.092 12 T CB 0.470 69.346 68.868 0.014 0.000 0.954 12 T HN 0.623 nan 8.240 nan 0.000 0.506 13 I N -0.644 119.931 120.570 0.008 0.000 2.730 13 I HA 0.692 4.862 4.170 -0.001 0.000 0.298 13 I C -0.809 175.311 176.117 0.006 0.000 1.089 13 I CA -1.219 60.087 61.300 0.009 0.000 1.041 13 I CB 2.369 40.371 38.000 0.002 0.000 1.235 13 I HN 0.380 nan 8.210 nan 0.000 0.423 14 K N 6.305 126.710 120.400 0.007 0.000 2.394 14 K HA 0.633 4.952 4.320 -0.001 0.000 0.260 14 K C -1.812 174.786 176.600 -0.003 0.000 0.967 14 K CA -0.624 55.665 56.287 0.002 0.000 0.855 14 K CB 1.807 34.311 32.500 0.006 0.000 1.101 14 K HN 0.814 nan 8.250 nan 0.000 0.433 15 I N 2.742 123.305 120.570 -0.012 0.000 2.619 15 I HA 0.312 4.482 4.170 -0.001 0.000 0.292 15 I C 0.296 176.395 176.117 -0.031 0.000 1.100 15 I CA -0.166 61.121 61.300 -0.023 0.000 1.043 15 I CB 1.789 39.772 38.000 -0.028 0.000 1.239 15 I HN 0.906 nan 8.210 nan 0.000 0.420 16 G N 5.125 113.903 108.800 -0.037 0.000 2.424 16 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.294 16 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.294 16 G C 0.989 175.873 174.900 -0.027 0.000 0.939 16 G CA 0.822 45.898 45.100 -0.040 0.000 1.143 16 G HN 1.934 nan 8.290 nan 0.000 0.507 17 G N -1.899 106.891 108.800 -0.017 0.000 2.179 17 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.260 17 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.260 17 G C 0.191 175.084 174.900 -0.010 0.000 0.977 17 G CA 1.100 46.194 45.100 -0.011 0.000 0.641 17 G HN 1.198 nan 8.290 nan 0.000 0.533 18 Q N -0.540 119.252 119.800 -0.013 0.000 2.377 18 Q HA 0.724 5.064 4.340 -0.001 0.000 0.271 18 Q C -0.529 175.465 176.000 -0.009 0.000 1.077 18 Q CA -1.127 54.669 55.803 -0.011 0.000 0.820 18 Q CB 2.057 30.785 28.738 -0.016 0.000 1.347 18 Q HN 0.087 nan 8.270 nan 0.000 0.444 19 L N 2.250 123.470 121.223 -0.006 0.000 2.275 19 L HA 0.534 4.873 4.340 -0.001 0.000 0.288 19 L C -0.268 176.600 176.870 -0.004 0.000 1.046 19 L CA -0.121 54.717 54.840 -0.003 0.000 0.805 19 L CB 0.699 42.758 42.059 -0.000 0.000 1.193 19 L HN 0.560 nan 8.230 nan 0.000 0.426 20 K N 1.462 121.860 120.400 -0.004 0.000 2.409 20 K HA 0.583 4.903 4.320 -0.001 0.000 0.252 20 K C -0.972 175.627 176.600 -0.002 0.000 1.036 20 K CA -0.708 55.576 56.287 -0.005 0.000 0.871 20 K CB 2.121 34.615 32.500 -0.009 0.000 1.374 20 K HN 0.493 nan 8.250 nan 0.000 0.459 21 E N 0.257 120.455 120.200 -0.003 0.000 2.234 21 E HA 0.745 5.094 4.350 -0.001 0.000 0.266 21 E C -1.711 174.887 176.600 -0.004 0.000 0.877 21 E CA -0.816 55.583 56.400 -0.001 0.000 0.758 21 E CB 1.572 31.273 29.700 0.000 0.000 1.170 21 E HN 0.594 nan 8.360 nan 0.000 0.415 22 A N 4.187 127.005 122.820 -0.004 0.000 2.527 22 A HA 0.490 4.809 4.320 -0.001 0.000 0.293 22 A C -1.526 176.053 177.584 -0.008 0.000 1.117 22 A CA -0.779 51.255 52.037 -0.006 0.000 0.723 22 A CB 1.359 20.355 19.000 -0.007 0.000 1.313 22 A HN 0.647 nan 8.150 nan 0.000 0.411 23 L N 1.658 122.875 121.223 -0.009 0.000 2.290 23 L HA 0.336 4.675 4.340 -0.001 0.000 0.284 23 L C -1.214 175.647 176.870 -0.015 0.000 1.078 23 L CA -0.645 54.188 54.840 -0.011 0.000 0.815 23 L CB 0.731 42.783 42.059 -0.012 0.000 1.162 23 L HN 0.645 nan 8.230 nan 0.000 0.435 24 L N 5.361 126.574 121.223 -0.018 0.000 2.342 24 L HA 0.232 4.572 4.340 -0.001 0.000 0.285 24 L C -0.128 176.729 176.870 -0.022 0.000 1.095 24 L CA 0.317 55.144 54.840 -0.022 0.000 0.843 24 L CB 0.397 42.440 42.059 -0.026 0.000 1.201 24 L HN 0.448 nan 8.230 nan 0.000 0.445 25 D N 1.222 121.610 120.400 -0.019 0.000 2.460 25 D HA 0.158 4.798 4.640 -0.001 0.000 0.232 25 D C 1.147 177.437 176.300 -0.018 0.000 1.079 25 D CA -0.166 53.822 54.000 -0.019 0.000 0.864 25 D CB 1.147 41.937 40.800 -0.016 0.000 1.048 25 D HN 0.595 nan 8.370 nan 0.000 0.523 26 T N -0.124 114.418 114.554 -0.021 0.000 3.163 26 T HA 0.067 4.417 4.350 -0.001 0.000 0.260 26 T C 1.431 176.122 174.700 -0.016 0.000 1.156 26 T CA 0.363 62.453 62.100 -0.016 0.000 1.072 26 T CB 0.144 69.001 68.868 -0.019 0.000 0.937 26 T HN 0.308 nan 8.240 nan 0.000 0.528 27 G N 0.100 108.890 108.800 -0.018 0.000 3.453 27 G HA2 0.588 4.548 3.960 -0.001 0.000 0.263 27 G HA3 0.588 4.548 3.960 -0.001 0.000 0.263 27 G C 0.206 175.100 174.900 -0.010 0.000 1.060 27 G CA -0.047 45.044 45.100 -0.016 0.000 0.793 27 G HN 0.751 nan 8.290 nan 0.000 0.532 28 A N 0.199 123.015 122.820 -0.007 0.000 2.303 28 A HA 0.586 4.905 4.320 -0.001 0.000 0.320 28 A C 0.431 178.015 177.584 0.001 0.000 1.192 28 A CA -0.486 51.550 52.037 -0.002 0.000 0.821 28 A CB 1.177 20.176 19.000 -0.003 0.000 1.188 28 A HN 0.003 nan 8.150 nan 0.000 0.492 29 D N 0.723 121.126 120.400 0.004 0.000 2.194 29 D HA -0.010 4.629 4.640 -0.001 0.000 0.204 29 D C 0.005 176.311 176.300 0.009 0.000 0.964 29 D CA 1.439 55.443 54.000 0.006 0.000 0.846 29 D CB 0.287 41.092 40.800 0.008 0.000 0.962 29 D HN 0.641 nan 8.370 nan 0.000 0.490 30 D N -0.491 119.915 120.400 0.011 0.000 2.414 30 D HA 0.250 4.890 4.640 -0.001 0.000 0.241 30 D C -0.314 175.993 176.300 0.013 0.000 1.008 30 D CA -0.343 53.666 54.000 0.015 0.000 1.001 30 D CB 1.347 42.158 40.800 0.019 0.000 1.277 30 D HN -0.272 nan 8.370 nan 0.000 0.538 31 T N 0.537 115.101 114.554 0.017 0.000 2.733 31 T HA 0.352 4.702 4.350 -0.001 0.000 0.294 31 T C -0.399 174.311 174.700 0.017 0.000 0.956 31 T CA -0.454 61.655 62.100 0.014 0.000 0.987 31 T CB 0.853 69.731 68.868 0.017 0.000 0.920 31 T HN 0.098 nan 8.240 nan 0.000 0.470 32 V N 6.794 126.713 119.914 0.009 0.000 2.407 32 V HA 0.554 4.674 4.120 -0.001 0.000 0.291 32 V C -0.996 175.098 176.094 0.000 0.000 1.018 32 V CA -0.806 61.499 62.300 0.008 0.000 0.842 32 V CB 0.892 32.717 31.823 0.004 0.000 0.996 32 V HN 0.707 nan 8.190 nan 0.000 0.426 33 L N 5.460 126.682 121.223 -0.001 0.000 2.331 33 L HA 0.575 4.914 4.340 -0.001 0.000 0.275 33 L C 0.533 177.394 176.870 -0.015 0.000 1.022 33 L CA -0.664 54.170 54.840 -0.010 0.000 0.812 33 L CB 2.106 44.156 42.059 -0.016 0.000 1.257 33 L HN 0.852 nan 8.230 nan 0.000 0.435 34 E N 1.200 121.389 120.200 -0.018 0.000 2.459 34 E HA -0.064 4.286 4.350 -0.001 0.000 0.264 34 E C -0.329 176.256 176.600 -0.025 0.000 1.055 34 E CA -0.442 55.946 56.400 -0.021 0.000 0.957 34 E CB 0.575 30.263 29.700 -0.019 0.000 0.952 34 E HN 0.279 nan 8.360 nan 0.000 0.448 35 E N 2.252 122.435 120.200 -0.028 0.000 2.606 35 E HA -0.008 4.342 4.350 -0.001 0.000 0.248 35 E C -0.305 176.280 176.600 -0.025 0.000 1.005 35 E CA 0.652 57.033 56.400 -0.032 0.000 0.946 35 E CB 0.068 29.747 29.700 -0.035 0.000 0.928 35 E HN 0.549 nan 8.360 nan 0.000 0.494 36 M N 0.336 119.921 119.600 -0.026 0.000 2.755 36 M HA 0.371 4.851 4.480 -0.001 0.000 0.273 36 M C -0.270 176.017 176.300 -0.021 0.000 1.278 36 M CA -1.034 54.252 55.300 -0.025 0.000 0.819 36 M CB 1.585 34.165 32.600 -0.033 0.000 1.694 36 M HN 0.052 nan 8.290 nan 0.000 0.460 37 S N 1.147 116.837 115.700 -0.018 0.000 2.416 37 S HA 0.690 5.160 4.470 -0.001 0.000 0.287 37 S C -1.196 173.380 174.600 -0.042 0.000 1.139 37 S CA -0.548 57.648 58.200 -0.007 0.000 1.058 37 S CB -0.004 63.199 63.200 0.005 0.000 0.967 37 S HN 0.619 nan 8.310 nan 0.000 0.495 38 L N 7.131 128.316 121.223 -0.063 0.000 2.431 38 L HA 0.714 5.053 4.340 -0.001 0.000 0.266 38 L C -2.353 174.462 176.870 -0.092 0.000 0.978 38 L CA -1.450 53.292 54.840 -0.164 0.000 0.822 38 L CB 2.267 44.086 42.059 -0.401 0.000 1.310 38 L HN 0.520 nan 8.230 nan 0.000 0.409 39 P HA 0.674 nan 4.420 nan 0.000 0.278 39 P C -0.445 176.958 177.300 0.172 0.000 1.238 39 P CA -0.019 63.117 63.100 0.061 0.000 0.794 39 P CB 1.556 33.274 31.700 0.030 0.000 0.955 40 G N 1.499 110.454 108.800 0.260 0.000 2.361 40 G HA2 0.169 4.129 3.960 -0.001 0.000 0.331 40 G HA3 0.169 4.129 3.960 -0.001 0.000 0.331 40 G C -1.484 173.539 174.900 0.206 0.000 1.324 40 G CA -1.076 44.210 45.100 0.310 0.000 0.984 40 G HN 0.605 nan 8.290 nan 0.000 0.586 41 R N -0.292 120.223 120.500 0.024 0.000 2.573 41 R HA 0.817 5.157 4.340 -0.001 0.000 0.272 41 R C 0.215 176.319 176.300 -0.327 0.000 1.009 41 R CA -0.410 55.537 56.100 -0.255 0.000 1.059 41 R CB 0.993 31.155 30.300 -0.231 0.000 1.112 41 R HN 0.746 nan 8.270 nan 0.000 0.517 42 W N -0.515 120.552 121.300 -0.389 0.000 3.029 42 W HA 0.648 5.306 4.660 -0.004 0.000 0.339 42 W C -1.239 175.113 176.519 -0.278 0.000 1.198 42 W CA -1.123 55.867 57.345 -0.592 0.000 1.148 42 W CB 0.973 29.944 29.460 -0.815 0.000 1.451 42 W HN 0.276 nan 8.180 nan 0.000 0.564 43 K N 1.122 121.633 120.400 0.185 0.000 2.378 43 K HA 0.411 4.730 4.320 -0.001 0.000 0.252 43 K C -2.757 173.963 176.600 0.200 0.000 0.931 43 K CA -1.830 54.558 56.287 0.170 0.000 0.794 43 K CB 2.466 34.999 32.500 0.057 0.000 1.181 43 K HN -0.126 nan 8.250 nan 0.000 0.425 44 P HA 0.001 nan 4.420 nan 0.000 0.267 44 P C -0.927 176.402 177.300 0.048 0.000 1.205 44 P CA 0.173 63.325 63.100 0.087 0.000 0.765 44 P CB 0.608 32.366 31.700 0.097 0.000 0.828 45 K N 2.804 123.217 120.400 0.020 0.000 2.409 45 K HA 0.688 5.008 4.320 -0.001 0.000 0.252 45 K C -1.129 175.484 176.600 0.022 0.000 1.036 45 K CA -0.778 55.522 56.287 0.021 0.000 0.871 45 K CB 1.510 34.022 32.500 0.020 0.000 1.374 45 K HN 0.387 nan 8.250 nan 0.000 0.459 46 M N 3.262 122.881 119.600 0.031 0.000 2.378 46 M HA 0.412 4.892 4.480 -0.001 0.000 0.289 46 M C -0.788 175.542 176.300 0.051 0.000 1.136 46 M CA -0.804 54.529 55.300 0.054 0.000 0.917 46 M CB 1.970 34.612 32.600 0.070 0.000 1.669 46 M HN 0.549 nan 8.290 nan 0.000 0.461 47 I N -0.662 119.946 120.570 0.062 0.000 2.740 47 I HA 0.993 5.163 4.170 -0.001 0.000 0.303 47 I C -0.104 176.062 176.117 0.081 0.000 1.044 47 I CA -0.870 60.461 61.300 0.052 0.000 1.064 47 I CB 2.169 40.189 38.000 0.033 0.000 1.249 47 I HN 0.665 nan 8.210 nan 0.000 0.433 48 G N 1.784 110.624 108.800 0.067 0.000 2.416 48 G HA2 0.728 4.687 3.960 -0.001 0.000 0.329 48 G HA3 0.728 4.687 3.960 -0.001 0.000 0.329 48 G C -0.537 174.394 174.900 0.052 0.000 1.173 48 G CA -0.463 44.687 45.100 0.084 0.000 0.929 48 G HN 1.089 nan 8.290 nan 0.000 0.475 49 G N 0.065 108.894 108.800 0.049 0.000 3.107 49 G HA2 0.595 4.554 3.960 -0.001 0.000 0.233 49 G HA3 0.595 4.554 3.960 -0.001 0.000 0.233 49 G C -0.429 174.486 174.900 0.025 0.000 1.168 49 G CA -0.587 44.528 45.100 0.026 0.000 0.801 49 G HN 1.188 nan 8.290 nan 0.000 0.605 50 I N -1.876 118.701 120.570 0.012 0.000 2.428 50 I HA 0.676 4.846 4.170 -0.001 0.000 0.289 50 I C 1.102 177.224 176.117 0.008 0.000 1.019 50 I CA 0.439 61.746 61.300 0.011 0.000 1.351 50 I CB 1.387 39.388 38.000 0.002 0.000 1.412 50 I HN 1.353 nan 8.210 nan 0.000 0.513 51 G N 3.412 112.220 108.800 0.014 0.000 2.420 51 G HA2 0.045 4.005 3.960 -0.001 0.000 0.221 51 G HA3 0.045 4.005 3.960 -0.001 0.000 0.221 51 G C 0.464 175.367 174.900 0.005 0.000 1.117 51 G CA -0.084 45.016 45.100 0.001 0.000 0.657 51 G HN 1.933 nan 8.290 nan 0.000 0.512 52 G N -1.119 107.693 108.800 0.020 0.000 2.333 52 G HA2 0.576 4.536 3.960 -0.001 0.000 0.288 52 G HA3 0.576 4.536 3.960 -0.001 0.000 0.288 52 G C -0.743 174.210 174.900 0.088 0.000 1.286 52 G CA -0.010 45.130 45.100 0.066 0.000 0.865 52 G HN 1.592 nan 8.290 nan 0.000 0.506 53 F N 1.099 121.043 119.950 -0.011 0.000 2.377 53 F HA 0.717 5.242 4.527 -0.003 0.000 0.360 53 F C 0.617 176.408 175.800 -0.015 0.000 1.147 53 F CA -1.712 56.281 58.000 -0.011 0.000 1.170 53 F CB 0.106 39.101 39.000 -0.010 0.000 1.339 53 F HN 0.556 nan 8.300 nan 0.000 0.552 54 I N 0.957 121.572 120.570 0.075 0.000 2.566 54 I HA 0.488 4.657 4.170 -0.001 0.000 0.303 54 I C -0.307 175.842 176.117 0.053 0.000 0.983 54 I CA -0.971 60.337 61.300 0.014 0.000 1.235 54 I CB 1.764 39.747 38.000 -0.029 0.000 1.386 54 I HN 0.585 nan 8.210 nan 0.000 0.494 55 K N 5.688 126.102 120.400 0.024 0.000 2.201 55 K HA 0.564 4.884 4.320 -0.001 0.000 0.278 55 K C -1.078 175.502 176.600 -0.033 0.000 1.027 55 K CA -0.426 55.870 56.287 0.015 0.000 0.909 55 K CB 1.515 34.022 32.500 0.012 0.000 1.062 55 K HN 0.718 nan 8.250 nan 0.000 0.465 56 V N 1.009 120.896 119.914 -0.045 0.000 3.078 56 V HA 0.598 4.717 4.120 -0.001 0.000 0.311 56 V C -0.893 175.125 176.094 -0.126 0.000 1.138 56 V CA -1.323 60.929 62.300 -0.079 0.000 1.007 56 V CB 1.669 33.473 31.823 -0.033 0.000 1.045 56 V HN 0.760 nan 8.190 nan 0.000 0.432 57 R N 2.068 122.446 120.500 -0.204 0.000 2.221 57 R HA 0.451 4.790 4.340 -0.001 0.000 0.327 57 R C -0.344 175.910 176.300 -0.078 0.000 1.033 57 R CA -0.331 55.581 56.100 -0.313 0.000 0.887 57 R CB 1.307 31.195 30.300 -0.687 0.000 1.057 57 R HN 0.882 nan 8.270 nan 0.000 0.455 58 Q N 3.286 123.061 119.800 -0.042 0.000 2.256 58 Q HA 0.187 4.527 4.340 -0.001 0.000 0.254 58 Q C -1.404 174.572 176.000 -0.039 0.000 0.916 58 Q CA -0.399 55.418 55.803 0.023 0.000 0.932 58 Q CB 0.792 29.547 28.738 0.028 0.000 1.207 58 Q HN 0.541 nan 8.270 nan 0.000 0.426 59 Y N 2.449 122.805 120.300 0.094 0.000 2.350 59 Y HA 0.309 4.863 4.550 0.005 0.000 0.338 59 Y C -0.738 175.201 175.900 0.066 0.000 0.961 59 Y CA -0.759 57.401 58.100 0.100 0.000 1.100 59 Y CB 1.863 40.378 38.460 0.091 0.000 1.179 59 Y HN 0.670 nan 8.280 nan 0.000 0.454 60 D N 1.583 122.103 120.400 0.200 0.000 2.326 60 D HA 0.312 4.951 4.640 -0.001 0.000 0.248 60 D C -0.424 175.952 176.300 0.127 0.000 1.001 60 D CA -0.477 53.599 54.000 0.127 0.000 0.961 60 D CB 1.294 42.140 40.800 0.077 0.000 1.183 60 D HN 0.555 nan 8.370 nan 0.000 0.502 61 Q N -0.636 119.217 119.800 0.087 0.000 2.494 61 Q HA -0.149 4.191 4.340 -0.001 0.000 0.272 61 Q C -0.579 175.459 176.000 0.064 0.000 1.145 61 Q CA 0.382 56.226 55.803 0.068 0.000 0.943 61 Q CB -0.814 27.962 28.738 0.062 0.000 1.338 61 Q HN 0.374 nan 8.270 nan 0.000 0.492 62 I N 1.036 121.645 120.570 0.064 0.000 2.396 62 I HA 0.251 4.420 4.170 -0.001 0.000 0.292 62 I C 0.442 176.571 176.117 0.019 0.000 0.999 62 I CA -0.739 60.579 61.300 0.030 0.000 1.310 62 I CB 0.924 38.926 38.000 0.004 0.000 1.404 62 I HN 0.148 nan 8.210 nan 0.000 0.496 63 L N 7.847 129.076 121.223 0.010 0.000 2.305 63 L HA 0.508 4.847 4.340 -0.001 0.000 0.281 63 L C -0.577 176.295 176.870 0.004 0.000 1.085 63 L CA 0.369 55.216 54.840 0.011 0.000 0.813 63 L CB 0.338 42.403 42.059 0.010 0.000 1.157 63 L HN 0.369 nan 8.230 nan 0.000 0.436 64 I N 4.531 125.107 120.570 0.011 0.000 2.533 64 I HA 0.345 4.514 4.170 -0.001 0.000 0.290 64 I C -0.741 175.388 176.117 0.021 0.000 1.056 64 I CA -0.627 60.678 61.300 0.009 0.000 1.057 64 I CB 2.004 40.009 38.000 0.008 0.000 1.240 64 I HN 0.593 nan 8.210 nan 0.000 0.423 65 E N 6.791 127.004 120.200 0.022 0.000 2.073 65 E HA 0.493 4.842 4.350 -0.001 0.000 0.269 65 E C -0.940 175.685 176.600 0.042 0.000 0.917 65 E CA -0.418 56.005 56.400 0.038 0.000 0.757 65 E CB 1.906 31.624 29.700 0.030 0.000 1.111 65 E HN 0.421 nan 8.360 nan 0.000 0.410 66 I N 1.930 122.533 120.570 0.055 0.000 2.339 66 I HA 0.091 4.260 4.170 -0.001 0.000 0.290 66 I C 0.512 176.669 176.117 0.067 0.000 0.994 66 I CA -0.691 60.630 61.300 0.034 0.000 1.191 66 I CB 1.424 39.423 38.000 -0.001 0.000 1.343 66 I HN 0.705 nan 8.210 nan 0.000 0.458 67 C N 6.362 125.695 119.300 0.055 0.000 3.886 67 C HA -0.175 4.284 4.460 -0.001 0.000 0.295 67 C C 1.433 176.566 174.990 0.238 0.000 1.411 67 C CA 0.632 59.704 59.018 0.089 0.000 2.059 67 C CB -2.543 25.206 27.740 0.015 0.000 1.329 67 C HN 1.354 nan 8.230 nan 0.000 0.670 68 G N 1.634 110.532 108.800 0.163 0.000 2.314 68 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.292 68 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.292 68 G C -0.447 174.545 174.900 0.154 0.000 1.059 68 G CA 0.827 45.996 45.100 0.114 0.000 0.982 68 G HN 1.199 nan 8.290 nan 0.000 0.505 69 H N -0.909 118.163 119.070 0.004 0.000 2.806 69 H HA 0.570 5.125 4.556 -0.001 0.000 0.367 69 H C 0.138 175.469 175.328 0.004 0.000 1.136 69 H CA -0.740 55.311 56.048 0.005 0.000 1.178 69 H CB 1.345 31.111 29.762 0.006 0.000 1.718 69 H HN 0.316 nan 8.280 nan 0.000 0.540 70 K N 1.349 121.810 120.400 0.102 0.000 2.098 70 K HA 0.893 5.213 4.320 -0.001 0.000 0.258 70 K C -0.736 175.900 176.600 0.060 0.000 0.973 70 K CA -0.979 55.346 56.287 0.063 0.000 0.898 70 K CB 1.949 34.470 32.500 0.035 0.000 1.057 70 K HN 0.627 nan 8.250 nan 0.000 0.447 71 A N 2.166 125.011 122.820 0.043 0.000 2.604 71 A HA 0.631 4.950 4.320 -0.001 0.000 0.295 71 A C -1.443 176.158 177.584 0.028 0.000 1.067 71 A CA -0.734 51.324 52.037 0.035 0.000 0.683 71 A CB 1.027 20.047 19.000 0.033 0.000 1.281 71 A HN 0.644 nan 8.150 nan 0.000 0.407 72 I N 0.799 121.385 120.570 0.027 0.000 2.545 72 I HA 0.734 4.903 4.170 -0.001 0.000 0.292 72 I C 0.558 176.693 176.117 0.030 0.000 1.040 72 I CA -0.167 61.150 61.300 0.027 0.000 1.068 72 I CB 2.491 40.507 38.000 0.027 0.000 1.251 72 I HN 1.055 nan 8.210 nan 0.000 0.424 73 G N 2.782 111.604 108.800 0.036 0.000 2.489 73 G HA2 0.329 4.289 3.960 -0.001 0.000 0.305 73 G HA3 0.329 4.289 3.960 -0.001 0.000 0.305 73 G C -1.379 173.555 174.900 0.056 0.000 1.311 73 G CA -0.513 44.612 45.100 0.040 0.000 0.813 73 G HN 0.348 nan 8.290 nan 0.000 0.480 74 T N 0.359 114.948 114.554 0.059 0.000 2.851 74 T HA 0.509 4.859 4.350 -0.001 0.000 0.298 74 T C -0.130 174.616 174.700 0.078 0.000 0.977 74 T CA -0.005 62.144 62.100 0.080 0.000 1.126 74 T CB 1.301 70.208 68.868 0.065 0.000 0.916 74 T HN 0.537 nan 8.240 nan 0.000 0.529 75 V N 4.890 124.871 119.914 0.111 0.000 2.588 75 V HA 0.468 4.588 4.120 -0.001 0.000 0.304 75 V C -0.260 175.916 176.094 0.137 0.000 1.042 75 V CA -0.907 61.449 62.300 0.092 0.000 0.877 75 V CB 1.728 33.588 31.823 0.061 0.000 0.996 75 V HN 0.718 nan 8.190 nan 0.000 0.425 76 L N 4.771 126.048 121.223 0.090 0.000 2.325 76 L HA 0.758 5.098 4.340 -0.001 0.000 0.278 76 L C -0.745 176.165 176.870 0.066 0.000 1.023 76 L CA -0.833 54.058 54.840 0.085 0.000 0.811 76 L CB 1.965 44.050 42.059 0.043 0.000 1.249 76 L HN 0.352 nan 8.230 nan 0.000 0.431 77 V N 1.377 121.330 119.914 0.065 0.000 2.540 77 V HA 0.976 5.095 4.120 -0.001 0.000 0.302 77 V C 0.274 176.349 176.094 -0.032 0.000 1.035 77 V CA -0.295 62.018 62.300 0.021 0.000 0.873 77 V CB 1.348 33.200 31.823 0.048 0.000 0.992 77 V HN 1.014 nan 8.190 nan 0.000 0.428 78 G N 4.205 112.982 108.800 -0.038 0.000 2.325 78 G HA2 0.398 4.357 3.960 -0.001 0.000 0.295 78 G HA3 0.398 4.357 3.960 -0.001 0.000 0.295 78 G C -3.018 171.856 174.900 -0.043 0.000 1.274 78 G CA -0.308 44.759 45.100 -0.055 0.000 0.857 78 G HN 0.431 nan 8.290 nan 0.000 0.499 79 P HA 0.171 nan 4.420 nan 0.000 0.246 79 P C 0.436 177.715 177.300 -0.036 0.000 1.686 79 P CA 0.443 63.517 63.100 -0.043 0.000 0.867 79 P CB -0.190 31.480 31.700 -0.051 0.000 1.733 80 T N 1.393 115.930 114.554 -0.029 0.000 2.849 80 T HA 0.287 4.636 4.350 -0.001 0.000 0.284 80 T C -0.955 173.731 174.700 -0.023 0.000 1.004 80 T CA -1.569 60.517 62.100 -0.024 0.000 1.021 80 T CB 0.628 69.485 68.868 -0.018 0.000 1.013 80 T HN 0.066 nan 8.240 nan 0.000 0.527 81 P HA 0.176 nan 4.420 nan 0.000 0.234 81 P C 0.063 177.354 177.300 -0.015 0.000 1.175 81 P CA 0.288 63.377 63.100 -0.018 0.000 0.801 81 P CB 0.034 31.723 31.700 -0.018 0.000 0.891 82 V N -2.341 117.564 119.914 -0.014 0.000 2.876 82 V HA 0.573 4.693 4.120 -0.001 0.000 0.312 82 V C -0.810 175.277 176.094 -0.011 0.000 1.085 82 V CA -1.259 61.034 62.300 -0.012 0.000 0.945 82 V CB 1.985 33.801 31.823 -0.011 0.000 1.017 82 V HN -0.134 nan 8.190 nan 0.000 0.428 83 N N 2.864 121.558 118.700 -0.010 0.000 2.518 83 N HA 0.629 5.369 4.740 -0.001 0.000 0.283 83 N C -0.923 174.581 175.510 -0.009 0.000 1.119 83 N CA -0.100 52.944 53.050 -0.010 0.000 0.983 83 N CB 2.271 40.752 38.487 -0.010 0.000 1.139 83 N HN 0.718 nan 8.380 nan 0.000 0.465 84 I N 1.838 122.404 120.570 -0.007 0.000 2.509 84 I HA 0.314 4.484 4.170 -0.001 0.000 0.293 84 I C -0.314 175.800 176.117 -0.005 0.000 1.020 84 I CA -0.649 60.647 61.300 -0.007 0.000 1.088 84 I CB 1.983 39.979 38.000 -0.006 0.000 1.267 84 I HN 0.225 nan 8.210 nan 0.000 0.430 85 I N 5.412 125.978 120.570 -0.007 0.000 2.337 85 I HA 0.343 4.513 4.170 -0.001 0.000 0.285 85 I C 0.776 176.889 176.117 -0.007 0.000 1.041 85 I CA 0.036 61.332 61.300 -0.007 0.000 1.199 85 I CB 0.547 38.539 38.000 -0.012 0.000 1.370 85 I HN 0.647 nan 8.210 nan 0.000 0.470 86 G N 5.604 114.403 108.800 -0.002 0.000 2.510 86 G HA2 0.305 4.264 3.960 -0.001 0.000 0.280 86 G HA3 0.305 4.264 3.960 -0.001 0.000 0.280 86 G C 0.833 175.732 174.900 -0.001 0.000 1.386 86 G CA -0.441 44.658 45.100 -0.001 0.000 1.047 86 G HN 0.553 nan 8.290 nan 0.000 0.527 87 R N 0.199 120.699 120.500 0.001 0.000 2.235 87 R HA -0.070 4.270 4.340 -0.001 0.000 0.213 87 R C 2.067 178.369 176.300 0.005 0.000 1.059 87 R CA 0.904 57.005 56.100 0.001 0.000 0.997 87 R CB -0.035 30.266 30.300 0.003 0.000 0.884 87 R HN 0.658 nan 8.270 nan 0.000 0.462 88 N N 0.697 119.401 118.700 0.008 0.000 2.512 88 N HA -0.130 4.609 4.740 -0.001 0.000 0.183 88 N C 1.256 176.773 175.510 0.011 0.000 1.073 88 N CA 1.061 54.118 53.050 0.012 0.000 0.911 88 N CB 0.127 38.624 38.487 0.016 0.000 0.964 88 N HN 0.295 nan 8.380 nan 0.000 0.447 89 L N -0.607 120.621 121.223 0.007 0.000 2.766 89 L HA 0.260 4.599 4.340 -0.001 0.000 0.241 89 L C 2.141 179.009 176.870 -0.004 0.000 1.080 89 L CA -0.061 54.783 54.840 0.006 0.000 0.909 89 L CB 0.035 42.098 42.059 0.006 0.000 1.277 89 L HN -0.066 nan 8.230 nan 0.000 0.510 90 L N 0.675 121.893 121.223 -0.008 0.000 2.079 90 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 90 L C 2.633 179.495 176.870 -0.014 0.000 1.081 90 L CA 2.143 56.972 54.840 -0.018 0.000 0.752 90 L CB -0.767 41.282 42.059 -0.015 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -4.269 110.283 114.554 -0.003 0.000 3.035 91 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 91 T C 1.699 176.402 174.700 0.005 0.000 1.109 91 T CA 0.573 62.674 62.100 0.002 0.000 1.119 91 T CB -0.030 68.842 68.868 0.006 0.000 0.900 91 T HN 0.362 nan 8.240 nan 0.000 0.503 92 Q N 0.641 120.445 119.800 0.007 0.000 2.269 92 Q HA 0.188 4.528 4.340 -0.001 0.000 0.201 92 Q C 2.188 178.201 176.000 0.023 0.000 0.946 92 Q CA 0.909 56.721 55.803 0.017 0.000 0.877 92 Q CB -0.167 28.584 28.738 0.020 0.000 0.963 92 Q HN 0.825 nan 8.270 nan 0.000 0.472 93 I N -4.192 116.379 120.570 0.001 0.000 3.812 93 I HA 0.339 4.509 4.170 -0.001 0.000 0.320 93 I C 0.916 177.023 176.117 -0.017 0.000 1.276 93 I CA 0.658 61.951 61.300 -0.013 0.000 1.164 93 I CB 0.000 37.928 38.000 -0.120 0.000 1.009 93 I HN 0.155 nan 8.210 nan 0.000 0.431 94 G N 1.180 109.979 108.800 -0.002 0.000 2.159 94 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.256 94 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.256 94 G C 0.450 175.344 174.900 -0.010 0.000 0.977 94 G CA 0.084 45.186 45.100 0.004 0.000 0.652 94 G HN 0.572 nan 8.290 nan 0.000 0.531 95 C N 2.172 121.455 119.300 -0.028 0.000 2.563 95 C HA 0.547 5.007 4.460 -0.001 0.000 0.411 95 C C 1.321 176.307 174.990 -0.007 0.000 1.386 95 C CA 1.303 60.305 59.018 -0.027 0.000 1.703 95 C CB -0.749 26.969 27.740 -0.038 0.000 2.596 95 C HN 1.190 nan 8.230 nan 0.000 0.605 96 T N 4.935 119.490 114.554 0.001 0.000 2.916 96 T HA 0.544 4.894 4.350 -0.001 0.000 0.305 96 T C -0.870 173.847 174.700 0.028 0.000 1.119 96 T CA -0.954 61.155 62.100 0.015 0.000 1.008 96 T CB 1.160 70.038 68.868 0.016 0.000 1.129 96 T HN 0.472 nan 8.240 nan 0.000 0.480 97 L N 2.369 123.621 121.223 0.048 0.000 2.350 97 L HA 0.573 4.912 4.340 -0.001 0.000 0.275 97 L C -0.272 176.670 176.870 0.119 0.000 1.099 97 L CA -0.219 54.668 54.840 0.078 0.000 0.808 97 L CB 0.663 42.777 42.059 0.092 0.000 1.149 97 L HN 0.763 nan 8.230 nan 0.000 0.442 98 N N 4.334 123.122 118.700 0.148 0.000 2.430 98 N HA 0.518 5.257 4.740 -0.001 0.000 0.290 98 N C -1.326 174.331 175.510 0.245 0.000 1.063 98 N CA -0.150 52.984 53.050 0.140 0.000 0.883 98 N CB 2.084 40.612 38.487 0.070 0.000 1.465 98 N HN 0.430 nan 8.380 nan 0.000 0.493 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574