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 2qbi_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.522 176.300 0.369 0.000 1.140 1 M CA 0.000 55.416 55.300 0.194 0.000 0.988 1 M CB 0.000 32.672 32.600 0.121 0.000 1.302 2 Y N -0.002 120.325 120.300 0.045 0.000 2.598 2 Y HA 0.922 5.472 4.550 -0.000 0.000 0.340 2 Y C 0.044 175.988 175.900 0.073 0.000 1.038 2 Y CA -0.767 57.368 58.100 0.058 0.000 1.100 2 Y CB 2.251 40.742 38.460 0.051 0.000 1.281 2 Y HN 0.825 nan 8.280 nan 0.000 0.488 3 A N 0.593 123.497 122.820 0.140 0.000 2.586 3 A HA 0.825 5.145 4.320 -0.000 0.000 0.291 3 A C -2.008 175.683 177.584 0.177 0.000 1.062 3 A CA -0.382 51.752 52.037 0.160 0.000 0.666 3 A CB 0.930 20.016 19.000 0.142 0.000 1.281 3 A HN 1.061 nan 8.150 nan 0.000 0.421 4 V N -1.540 118.536 119.914 0.270 0.000 2.950 4 V HA 0.928 5.048 4.120 -0.000 0.000 0.295 4 V C -0.855 175.451 176.094 0.353 0.000 1.297 4 V CA -0.616 61.818 62.300 0.225 0.000 0.962 4 V CB 0.702 32.595 31.823 0.117 0.000 1.081 4 V HN 2.314 nan 8.190 nan 0.000 0.432 5 F N 0.405 120.299 119.950 -0.095 0.000 2.900 5 F HA 0.766 5.293 4.527 -0.000 0.000 0.321 5 F C -0.987 174.703 175.800 -0.184 0.000 1.160 5 F CA -1.190 56.700 58.000 -0.182 0.000 0.890 5 F CB 1.636 40.484 39.000 -0.253 0.000 1.334 5 F HN 0.661 nan 8.300 nan 0.000 0.459 6 Q N 2.244 121.960 119.800 -0.141 0.000 2.423 6 Q HA 0.440 4.780 4.340 -0.000 0.000 0.235 6 Q C 0.341 176.210 176.000 -0.220 0.000 1.100 6 Q CA 0.257 55.960 55.803 -0.166 0.000 0.908 6 Q CB 0.818 29.529 28.738 -0.046 0.000 1.312 6 Q HN 0.891 nan 8.270 nan 0.000 0.497 7 S N 2.393 117.866 115.700 -0.378 0.000 2.213 7 S HA 0.086 4.556 4.470 -0.000 0.000 0.164 7 S C 1.411 175.971 174.600 -0.066 0.000 1.370 7 S CA 0.438 58.443 58.200 -0.325 0.000 2.315 7 S CB -1.111 61.904 63.200 -0.309 0.000 0.448 7 S HN 0.628 nan 8.310 nan 0.000 0.350 8 G N 0.134 108.927 108.800 -0.013 0.000 2.439 8 G HA2 0.403 4.363 3.960 -0.000 0.000 0.212 8 G HA3 0.403 4.363 3.960 -0.000 0.000 0.212 8 G C 0.916 175.832 174.900 0.025 0.000 1.199 8 G CA 0.481 45.601 45.100 0.033 0.000 0.807 8 G HN 1.189 nan 8.290 nan 0.000 0.537 9 G N -0.839 107.971 108.800 0.017 0.000 5.129 9 G HA2 0.502 4.462 3.960 -0.000 0.000 0.253 9 G HA3 0.502 4.462 3.960 -0.000 0.000 0.253 9 G C -0.371 174.516 174.900 -0.021 0.000 0.912 9 G CA -0.329 44.774 45.100 0.005 0.000 0.729 9 G HN 0.365 nan 8.290 nan 0.000 0.373 10 K N 0.010 120.384 120.400 -0.043 0.000 2.533 10 K HA 0.572 4.892 4.320 -0.000 0.000 0.272 10 K C -0.389 176.086 176.600 -0.209 0.000 0.985 10 K CA -0.681 55.534 56.287 -0.121 0.000 0.876 10 K CB 1.493 33.906 32.500 -0.145 0.000 1.452 10 K HN 0.101 nan 8.250 nan 0.000 0.439 11 Q N 0.644 120.255 119.800 -0.314 0.000 2.212 11 Q HA 0.449 4.789 4.340 -0.000 0.000 0.238 11 Q C -0.915 174.698 176.000 -0.644 0.000 0.955 11 Q CA -0.611 54.965 55.803 -0.378 0.000 0.906 11 Q CB 1.078 29.676 28.738 -0.234 0.000 1.215 11 Q HN 0.481 nan 8.270 nan 0.000 0.478 12 H N -0.117 118.623 119.070 -0.551 0.000 3.042 12 H HA 0.217 4.773 4.556 -0.000 0.000 0.345 12 H C -1.237 173.960 175.328 -0.218 0.000 1.052 12 H CA -0.542 55.252 56.048 -0.425 0.000 1.311 12 H CB 1.340 30.759 29.762 -0.572 0.000 1.810 12 H HN 0.296 nan 8.280 nan 0.000 0.505 13 R N 3.774 124.238 120.500 -0.061 0.000 2.593 13 R HA 0.371 4.711 4.340 -0.000 0.000 0.282 13 R C -0.985 175.279 176.300 -0.060 0.000 1.300 13 R CA -0.271 55.772 56.100 -0.094 0.000 1.221 13 R CB 0.038 30.202 30.300 -0.226 0.000 1.157 13 R HN 0.382 nan 8.270 nan 0.000 0.555 14 V N 2.349 122.309 119.914 0.077 0.000 3.093 14 V HA 0.630 4.750 4.120 -0.000 0.000 0.320 14 V C -0.385 175.741 176.094 0.054 0.000 1.093 14 V CA -0.277 62.075 62.300 0.087 0.000 1.016 14 V CB 2.269 34.211 31.823 0.198 0.000 1.096 14 V HN 0.859 nan 8.190 nan 0.000 0.452 15 S N 2.553 118.285 115.700 0.054 0.000 2.740 15 S HA 0.592 5.062 4.470 -0.000 0.000 0.300 15 S C -0.723 173.911 174.600 0.057 0.000 1.147 15 S CA -0.869 57.371 58.200 0.067 0.000 0.871 15 S CB 1.566 64.814 63.200 0.080 0.000 1.173 15 S HN 0.759 nan 8.310 nan 0.000 0.510 16 E N 0.253 120.485 120.200 0.054 0.000 2.299 16 E HA 0.453 4.803 4.350 -0.000 0.000 0.272 16 E C 0.903 177.526 176.600 0.038 0.000 1.043 16 E CA 0.598 57.022 56.400 0.039 0.000 0.895 16 E CB 0.630 30.350 29.700 0.034 0.000 1.011 16 E HN 1.009 nan 8.360 nan 0.000 0.432 17 G N 3.531 112.352 108.800 0.035 0.000 3.102 17 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.200 17 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.200 17 G C -0.162 174.760 174.900 0.037 0.000 1.685 17 G CA -0.189 44.931 45.100 0.033 0.000 1.299 17 G HN 0.621 nan 8.290 nan 0.000 0.576 18 Q N 2.209 122.034 119.800 0.041 0.000 2.247 18 Q HA 0.447 4.787 4.340 -0.000 0.000 0.288 18 Q C 0.296 176.326 176.000 0.051 0.000 1.079 18 Q CA 0.667 56.495 55.803 0.043 0.000 0.932 18 Q CB 0.254 29.018 28.738 0.042 0.000 1.133 18 Q HN 0.752 nan 8.270 nan 0.000 0.377 19 T N 0.303 114.887 114.554 0.051 0.000 2.889 19 T HA 0.562 4.912 4.350 -0.000 0.000 0.291 19 T C -0.015 174.724 174.700 0.064 0.000 0.995 19 T CA -0.739 61.397 62.100 0.060 0.000 1.092 19 T CB 1.149 70.053 68.868 0.059 0.000 0.954 19 T HN 0.444 nan 8.240 nan 0.000 0.506 20 V N 3.163 123.117 119.914 0.066 0.000 3.074 20 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 20 V C -0.007 176.112 176.094 0.042 0.000 1.117 20 V CA -1.460 60.863 62.300 0.038 0.000 1.014 20 V CB 2.078 33.892 31.823 -0.016 0.000 1.057 20 V HN 1.162 nan 8.190 nan 0.000 0.438 21 R N 2.029 122.548 120.500 0.032 0.000 2.670 21 R HA 0.915 5.255 4.340 -0.000 0.000 0.289 21 R C -1.614 174.694 176.300 0.013 0.000 0.965 21 R CA -0.727 55.439 56.100 0.110 0.000 0.899 21 R CB 1.614 32.086 30.300 0.286 0.000 1.173 21 R HN 0.611 nan 8.270 nan 0.000 0.456 22 L N -0.201 121.052 121.223 0.049 0.000 2.170 22 L HA 0.511 4.851 4.340 -0.000 0.000 0.247 22 L C -0.265 176.674 176.870 0.114 0.000 1.078 22 L CA -1.559 53.289 54.840 0.013 0.000 0.936 22 L CB 1.154 43.163 42.059 -0.084 0.000 1.528 22 L HN 0.493 nan 8.230 nan 0.000 0.455 23 E N 2.152 122.409 120.200 0.096 0.000 2.220 23 E HA 0.011 4.361 4.350 -0.000 0.000 0.272 23 E C -0.443 176.200 176.600 0.072 0.000 1.099 23 E CA -0.005 56.463 56.400 0.113 0.000 0.907 23 E CB 0.680 30.434 29.700 0.089 0.000 1.022 23 E HN 0.370 nan 8.360 nan 0.000 0.428 24 K N 3.924 124.371 120.400 0.079 0.000 2.396 24 K HA -0.201 4.119 4.320 -0.000 0.000 0.248 24 K C -0.777 175.757 176.600 -0.109 0.000 1.076 24 K CA 0.376 56.630 56.287 -0.054 0.000 1.162 24 K CB 0.152 32.607 32.500 -0.074 0.000 0.743 24 K HN 0.247 nan 8.250 nan 0.000 0.490 25 L N 4.287 125.414 121.223 -0.161 0.000 2.325 25 L HA 0.226 4.566 4.340 -0.000 0.000 0.278 25 L C 0.418 177.168 176.870 -0.199 0.000 1.023 25 L CA -0.084 54.689 54.840 -0.111 0.000 0.811 25 L CB 1.581 43.630 42.059 -0.016 0.000 1.249 25 L HN 0.667 nan 8.230 nan 0.000 0.431 26 D N 3.664 123.981 120.400 -0.138 0.000 2.662 26 D HA 0.160 4.800 4.640 -0.000 0.000 0.228 26 D C -0.173 176.075 176.300 -0.087 0.000 1.093 26 D CA 0.297 54.217 54.000 -0.133 0.000 1.075 26 D CB 0.412 41.153 40.800 -0.099 0.000 1.122 26 D HN 0.123 nan 8.370 nan 0.000 0.475 27 I N 0.711 121.231 120.570 -0.083 0.000 2.608 27 I HA 0.290 4.460 4.170 -0.000 0.000 0.295 27 I C 0.785 176.970 176.117 0.112 0.000 1.049 27 I CA -1.363 59.937 61.300 -0.001 0.000 1.063 27 I CB 1.167 39.169 38.000 0.004 0.000 1.248 27 I HN -0.002 nan 8.210 nan 0.000 0.424 28 A N 3.957 126.819 122.820 0.070 0.000 2.583 28 A HA 0.120 4.440 4.320 -0.000 0.000 0.231 28 A C 1.479 179.112 177.584 0.082 0.000 1.065 28 A CA 0.564 52.644 52.037 0.070 0.000 0.760 28 A CB -0.219 18.790 19.000 0.015 0.000 1.001 28 A HN 0.885 nan 8.150 nan 0.000 0.509 29 T N 1.064 115.609 114.554 -0.015 0.000 2.685 29 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 29 T C 1.068 175.679 174.700 -0.148 0.000 1.034 29 T CA 2.013 63.990 62.100 -0.205 0.000 1.149 29 T CB -0.256 68.513 68.868 -0.165 0.000 0.860 29 T HN 1.239 nan 8.240 nan 0.000 0.449 30 G N 0.885 109.646 108.800 -0.065 0.000 3.164 30 G HA2 0.601 4.561 3.960 -0.000 0.000 0.312 30 G HA3 0.601 4.561 3.960 -0.000 0.000 0.312 30 G C -0.941 173.945 174.900 -0.025 0.000 1.530 30 G CA -0.387 44.685 45.100 -0.046 0.000 1.079 30 G HN 0.236 nan 8.290 nan 0.000 0.527 31 E N 0.475 120.667 120.200 -0.014 0.000 2.445 31 E HA 0.463 4.813 4.350 -0.000 0.000 0.279 31 E C -0.923 175.661 176.600 -0.027 0.000 1.018 31 E CA -0.737 55.651 56.400 -0.020 0.000 0.816 31 E CB 2.244 31.933 29.700 -0.019 0.000 1.356 31 E HN 0.296 nan 8.360 nan 0.000 0.462 32 T N 0.892 115.418 114.554 -0.046 0.000 2.902 32 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 32 T C -0.435 174.196 174.700 -0.115 0.000 1.009 32 T CA -0.645 61.414 62.100 -0.068 0.000 1.051 32 T CB 1.027 69.856 68.868 -0.064 0.000 0.999 32 T HN 0.299 nan 8.240 nan 0.000 0.474 33 V N 0.242 120.048 119.914 -0.181 0.000 3.040 33 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 33 V C -0.940 174.877 176.094 -0.462 0.000 1.115 33 V CA -1.168 60.937 62.300 -0.325 0.000 0.998 33 V CB 2.190 33.764 31.823 -0.414 0.000 1.042 33 V HN 0.864 nan 8.190 nan 0.000 0.433 34 E N 1.563 121.444 120.200 -0.531 0.000 2.234 34 E HA 0.607 4.957 4.350 -0.000 0.000 0.266 34 E C -1.970 174.283 176.600 -0.579 0.000 0.877 34 E CA -0.401 55.717 56.400 -0.469 0.000 0.758 34 E CB 2.545 32.105 29.700 -0.233 0.000 1.170 34 E HN 0.626 nan 8.360 nan 0.000 0.415 35 F N 0.964 120.805 119.950 -0.183 0.000 2.411 35 F HA 0.386 4.913 4.527 -0.000 0.000 0.352 35 F C 0.846 176.551 175.800 -0.157 0.000 1.123 35 F CA -0.595 57.301 58.000 -0.174 0.000 1.044 35 F CB 1.655 40.471 39.000 -0.308 0.000 1.135 35 F HN 0.616 nan 8.300 nan 0.000 0.461 36 A N 1.745 124.589 122.820 0.039 0.000 2.348 36 A HA 0.170 4.490 4.320 -0.000 0.000 0.224 36 A C 1.368 178.872 177.584 -0.133 0.000 1.227 36 A CA 0.022 52.050 52.037 -0.015 0.000 0.885 36 A CB -0.414 18.588 19.000 0.003 0.000 0.933 36 A HN 0.723 nan 8.150 nan 0.000 0.506 37 E N -0.133 119.912 120.200 -0.257 0.000 2.511 37 E HA 0.063 4.413 4.350 -0.000 0.000 0.196 37 E C 0.618 176.880 176.600 -0.563 0.000 1.066 37 E CA 0.107 55.978 56.400 -0.881 0.000 0.871 37 E CB -0.447 28.885 29.700 -0.612 0.000 0.863 37 E HN 0.285 nan 8.360 nan 0.000 0.520 38 V N 2.290 122.136 119.914 -0.113 0.000 2.625 38 V HA -0.099 4.021 4.120 -0.000 0.000 0.305 38 V C 0.284 176.477 176.094 0.165 0.000 1.055 38 V CA 0.703 63.040 62.300 0.063 0.000 1.209 38 V CB -0.020 31.838 31.823 0.059 0.000 0.877 38 V HN 0.424 nan 8.190 nan 0.000 0.489 39 L N 4.837 126.190 121.223 0.216 0.000 3.288 39 L HA 0.721 5.061 4.340 -0.000 0.000 0.293 39 L C -0.237 176.744 176.870 0.185 0.000 1.294 39 L CA -0.107 54.896 54.840 0.272 0.000 1.006 39 L CB 0.164 42.449 42.059 0.376 0.000 1.407 39 L HN 0.655 nan 8.230 nan 0.000 0.592 40 M N 1.507 121.205 119.600 0.163 0.000 2.689 40 M HA 0.383 4.863 4.480 -0.000 0.000 0.274 40 M C -2.288 174.109 176.300 0.162 0.000 0.962 40 M CA -0.247 55.145 55.300 0.153 0.000 0.838 40 M CB 2.251 34.951 32.600 0.168 0.000 1.784 40 M HN 0.070 nan 8.290 nan 0.000 0.568 41 I N 0.696 121.353 120.570 0.145 0.000 3.074 41 I HA 0.730 4.900 4.170 -0.000 0.000 0.310 41 I C 0.429 176.616 176.117 0.116 0.000 1.153 41 I CA -0.428 60.957 61.300 0.141 0.000 0.993 41 I CB 1.235 39.290 38.000 0.091 0.000 1.237 41 I HN 0.893 nan 8.210 nan 0.000 0.443 42 A N 3.348 126.230 122.820 0.103 0.000 2.383 42 A HA 0.254 4.574 4.320 -0.000 0.000 0.225 42 A C 0.836 178.398 177.584 -0.038 0.000 1.946 42 A CA 1.061 53.074 52.037 -0.040 0.000 0.739 42 A CB -0.662 18.306 19.000 -0.053 0.000 1.405 42 A HN 1.018 nan 8.150 nan 0.000 0.548 43 N N -0.954 117.740 118.700 -0.009 0.000 1.732 43 N HA -0.261 4.479 4.740 -0.000 0.000 0.111 43 N C 1.166 176.660 175.510 -0.027 0.000 0.804 43 N CA 1.657 54.703 53.050 -0.007 0.000 0.845 43 N CB -1.486 37.006 38.487 0.009 0.000 0.814 43 N HN 1.004 nan 8.380 nan 0.000 0.729 44 G N -0.251 108.540 108.800 -0.016 0.000 2.514 44 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 44 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 44 G C 0.490 175.374 174.900 -0.027 0.000 1.198 44 G CA 1.570 46.658 45.100 -0.019 0.000 0.780 44 G HN 0.807 nan 8.290 nan 0.000 0.565 45 E N 1.108 121.297 120.200 -0.019 0.000 2.165 45 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 45 E C -0.345 176.244 176.600 -0.017 0.000 0.889 45 E CA -0.569 55.819 56.400 -0.019 0.000 0.756 45 E CB 1.258 30.953 29.700 -0.008 0.000 1.131 45 E HN 0.646 nan 8.360 nan 0.000 0.411 46 E N 1.426 121.607 120.200 -0.032 0.000 2.415 46 E HA 0.110 4.460 4.350 -0.000 0.000 0.263 46 E C -0.344 176.263 176.600 0.011 0.000 0.995 46 E CA -0.278 56.109 56.400 -0.022 0.000 0.915 46 E CB 0.651 30.323 29.700 -0.046 0.000 0.951 46 E HN 0.018 nan 8.360 nan 0.000 0.449 47 V N 4.004 123.938 119.914 0.035 0.000 2.306 47 V HA 0.041 4.161 4.120 -0.000 0.000 0.286 47 V C -0.079 176.052 176.094 0.062 0.000 1.404 47 V CA -0.741 61.586 62.300 0.045 0.000 1.467 47 V CB -1.165 30.688 31.823 0.051 0.000 1.459 47 V HN 0.657 nan 8.190 nan 0.000 0.518 48 K N 1.945 122.379 120.400 0.056 0.000 2.054 48 K HA 0.282 4.602 4.320 -0.000 0.000 0.242 48 K C 0.053 176.687 176.600 0.057 0.000 1.157 48 K CA -0.263 56.064 56.287 0.066 0.000 1.079 48 K CB -0.636 31.898 32.500 0.056 0.000 1.331 48 K HN 0.561 nan 8.250 nan 0.000 0.317 49 I N -0.506 120.105 120.570 0.069 0.000 3.076 49 I HA -0.030 4.140 4.170 -0.000 0.000 0.321 49 I C 1.181 177.318 176.117 0.032 0.000 1.216 49 I CA 0.518 61.852 61.300 0.056 0.000 1.460 49 I CB 0.264 38.312 38.000 0.081 0.000 1.313 49 I HN 0.572 nan 8.210 nan 0.000 0.546 50 G N 5.165 113.974 108.800 0.015 0.000 2.603 50 G HA2 0.302 4.262 3.960 -0.000 0.000 0.214 50 G HA3 0.302 4.262 3.960 -0.000 0.000 0.214 50 G C 0.506 175.395 174.900 -0.019 0.000 1.140 50 G CA 0.587 45.688 45.100 0.001 0.000 0.800 50 G HN 0.932 nan 8.290 nan 0.000 0.533 51 V N -3.202 116.694 119.914 -0.030 0.000 2.715 51 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 51 V C -2.809 173.205 176.094 -0.134 0.000 1.054 51 V CA -3.338 58.917 62.300 -0.074 0.000 0.928 51 V CB 1.882 33.669 31.823 -0.060 0.000 1.007 51 V HN -0.136 nan 8.190 nan 0.000 0.437 52 P HA -0.019 nan 4.420 nan 0.000 0.252 52 P C -0.518 176.393 177.300 -0.649 0.000 1.126 52 P CA 0.958 63.659 63.100 -0.666 0.000 0.777 52 P CB -0.633 30.557 31.700 -0.849 0.000 0.711 53 F N -0.788 119.190 119.950 0.047 0.000 2.174 53 F HA -0.252 4.274 4.527 -0.000 0.000 0.316 53 F C 0.474 176.303 175.800 0.049 0.000 0.129 53 F CA -0.419 57.615 58.000 0.057 0.000 0.907 53 F CB -1.550 37.489 39.000 0.065 0.000 4.109 53 F HN 0.208 nan 8.300 nan 0.000 0.156 54 V N 2.065 122.146 119.914 0.279 0.000 2.435 54 V HA 0.437 4.557 4.120 -0.000 0.000 0.290 54 V C 0.572 176.750 176.094 0.140 0.000 1.030 54 V CA -0.006 62.387 62.300 0.156 0.000 0.881 54 V CB 1.360 33.256 31.823 0.121 0.000 0.983 54 V HN 0.747 nan 8.190 nan 0.000 0.445 55 D N 4.565 125.021 120.400 0.095 0.000 2.154 55 D HA -0.057 4.583 4.640 -0.000 0.000 0.190 55 D C 1.020 177.364 176.300 0.073 0.000 1.003 55 D CA 1.876 55.922 54.000 0.077 0.000 0.849 55 D CB -0.506 40.324 40.800 0.050 0.000 0.942 55 D HN 0.757 nan 8.370 nan 0.000 0.446 56 G N -1.771 107.066 108.800 0.062 0.000 2.828 56 G HA2 0.543 4.503 3.960 -0.000 0.000 0.244 56 G HA3 0.543 4.503 3.960 -0.000 0.000 0.244 56 G C 0.299 175.229 174.900 0.050 0.000 1.365 56 G CA -0.251 44.878 45.100 0.048 0.000 1.041 56 G HN 0.736 nan 8.290 nan 0.000 0.560 57 G N -2.717 106.104 108.800 0.034 0.000 2.757 57 G HA2 0.339 4.299 3.960 -0.000 0.000 0.686 57 G HA3 0.339 4.299 3.960 -0.000 0.000 0.686 57 G C -0.553 174.359 174.900 0.020 0.000 1.452 57 G CA 0.131 45.248 45.100 0.029 0.000 0.922 57 G HN 1.767 nan 8.290 nan 0.000 0.588 58 V N 1.990 121.906 119.914 0.002 0.000 3.253 58 V HA 0.807 4.927 4.120 -0.000 0.000 0.300 58 V C -0.842 175.228 176.094 -0.041 0.000 1.398 58 V CA -0.706 61.583 62.300 -0.020 0.000 1.067 58 V CB 2.177 33.980 31.823 -0.034 0.000 1.102 58 V HN 1.155 nan 8.190 nan 0.000 0.455 59 I N 2.461 122.987 120.570 -0.073 0.000 2.466 59 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 59 I C -0.570 175.477 176.117 -0.116 0.000 1.026 59 I CA -0.650 60.592 61.300 -0.098 0.000 1.078 59 I CB 1.969 39.853 38.000 -0.192 0.000 1.249 59 I HN 0.426 nan 8.210 nan 0.000 0.429 60 K N 4.626 124.971 120.400 -0.093 0.000 2.156 60 K HA 0.914 5.234 4.320 -0.000 0.000 0.254 60 K C -0.830 175.731 176.600 -0.065 0.000 0.950 60 K CA -0.729 55.494 56.287 -0.106 0.000 0.849 60 K CB 2.567 35.019 32.500 -0.079 0.000 1.100 60 K HN 0.746 nan 8.250 nan 0.000 0.434 61 A N 1.851 124.628 122.820 -0.072 0.000 2.566 61 A HA 0.353 4.673 4.320 -0.000 0.000 0.297 61 A C -1.674 175.900 177.584 -0.016 0.000 1.059 61 A CA -0.711 51.322 52.037 -0.008 0.000 0.691 61 A CB 1.592 20.640 19.000 0.080 0.000 1.282 61 A HN 0.714 nan 8.150 nan 0.000 0.401 62 E N 1.100 121.303 120.200 0.005 0.000 2.174 62 E HA 0.487 4.837 4.350 -0.000 0.000 0.282 62 E C -0.202 176.414 176.600 0.026 0.000 0.992 62 E CA -0.513 55.888 56.400 0.002 0.000 0.803 62 E CB 1.301 30.999 29.700 -0.004 0.000 1.090 62 E HN 1.232 nan 8.360 nan 0.000 0.396 63 V N 2.982 122.916 119.914 0.033 0.000 2.450 63 V HA 0.206 4.326 4.120 -0.000 0.000 0.281 63 V C 0.081 176.177 176.094 0.003 0.000 1.019 63 V CA -0.602 61.739 62.300 0.068 0.000 1.062 63 V CB 0.671 32.585 31.823 0.151 0.000 0.979 63 V HN 0.489 nan 8.190 nan 0.000 0.477 64 V N 5.054 124.970 119.914 0.003 0.000 2.180 64 V HA 0.733 4.853 4.120 -0.000 0.000 0.265 64 V C 0.824 176.862 176.094 -0.095 0.000 1.214 64 V CA 0.085 62.364 62.300 -0.036 0.000 1.130 64 V CB -0.901 30.925 31.823 0.004 0.000 1.266 64 V HN 1.981 nan 8.190 nan 0.000 0.473 65 A N 2.492 125.173 122.820 -0.232 0.000 2.435 65 A HA -0.093 4.227 4.320 -0.000 0.000 0.686 65 A C 0.018 177.384 177.584 -0.364 0.000 0.138 65 A CA 0.198 52.023 52.037 -0.353 0.000 0.025 65 A CB -0.820 18.074 19.000 -0.177 0.000 3.974 65 A HN 0.853 nan 8.150 nan 0.000 0.548 66 H N 0.795 119.748 119.070 -0.194 0.000 2.850 66 H HA 0.902 5.458 4.556 -0.000 0.000 0.297 66 H C 0.913 176.009 175.328 -0.387 0.000 1.508 66 H CA -0.240 55.601 56.048 -0.345 0.000 1.513 66 H CB 0.914 30.610 29.762 -0.110 0.000 1.803 66 H HN 2.096 nan 8.280 nan 0.000 0.830 67 G N -0.783 107.895 108.800 -0.204 0.000 2.327 67 G HA2 0.233 4.193 3.960 -0.000 0.000 0.291 67 G HA3 0.233 4.193 3.960 -0.000 0.000 0.291 67 G C -1.515 173.435 174.900 0.083 0.000 1.290 67 G CA -1.013 44.070 45.100 -0.027 0.000 0.857 67 G HN 0.360 nan 8.290 nan 0.000 0.520 68 R N 0.341 120.805 120.500 -0.060 0.000 2.360 68 R HA 0.541 4.881 4.340 -0.000 0.000 0.318 68 R C 0.801 177.046 176.300 -0.090 0.000 0.950 68 R CA -0.074 55.848 56.100 -0.297 0.000 0.837 68 R CB 1.483 31.356 30.300 -0.712 0.000 1.165 68 R HN 0.882 nan 8.270 nan 0.000 0.458 69 G N 2.154 110.859 108.800 -0.158 0.000 2.661 69 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.272 69 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.272 69 G C 0.093 174.868 174.900 -0.209 0.000 1.296 69 G CA -0.373 44.545 45.100 -0.302 0.000 0.998 69 G HN 0.563 nan 8.290 nan 0.000 0.553 70 E N -0.686 119.404 120.200 -0.182 0.000 2.494 70 E HA 0.161 4.511 4.350 -0.000 0.000 0.262 70 E C 0.219 176.748 176.600 -0.118 0.000 1.294 70 E CA -0.204 56.120 56.400 -0.127 0.000 1.062 70 E CB 0.202 29.841 29.700 -0.102 0.000 0.982 70 E HN 0.509 nan 8.360 nan 0.000 0.495 71 K N -0.339 120.009 120.400 -0.086 0.000 2.156 71 K HA 0.466 4.786 4.320 -0.000 0.000 0.271 71 K C -1.228 175.350 176.600 -0.035 0.000 0.995 71 K CA -0.763 55.483 56.287 -0.070 0.000 0.890 71 K CB 1.075 33.540 32.500 -0.058 0.000 1.073 71 K HN 0.465 nan 8.250 nan 0.000 0.454 72 V N 1.886 121.796 119.914 -0.005 0.000 2.487 72 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 72 V C -0.837 175.275 176.094 0.030 0.000 1.028 72 V CA -1.111 61.203 62.300 0.023 0.000 0.860 72 V CB 1.411 33.273 31.823 0.066 0.000 0.991 72 V HN 0.637 nan 8.190 nan 0.000 0.427 73 K N 4.885 125.292 120.400 0.011 0.000 2.227 73 K HA 0.614 4.934 4.320 -0.000 0.000 0.280 73 K C -0.856 175.748 176.600 0.007 0.000 1.041 73 K CA -0.241 56.050 56.287 0.007 0.000 0.905 73 K CB 2.353 34.848 32.500 -0.007 0.000 1.068 73 K HN 0.711 nan 8.250 nan 0.000 0.470 74 I N 3.528 124.104 120.570 0.010 0.000 2.359 74 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 74 I C -0.429 175.685 176.117 -0.006 0.000 1.018 74 I CA -0.975 60.327 61.300 0.004 0.000 1.173 74 I CB 1.407 39.413 38.000 0.009 0.000 1.326 74 I HN 0.095 nan 8.210 nan 0.000 0.462 75 V N 6.732 126.640 119.914 -0.011 0.000 2.427 75 V HA 0.358 4.478 4.120 -0.000 0.000 0.286 75 V C 0.090 176.170 176.094 -0.023 0.000 1.034 75 V CA -0.722 61.567 62.300 -0.018 0.000 0.893 75 V CB 1.492 33.305 31.823 -0.018 0.000 0.982 75 V HN 0.604 nan 8.190 nan 0.000 0.452 76 K N 5.008 125.367 120.400 -0.067 0.000 2.592 76 K HA 0.413 4.733 4.320 -0.000 0.000 0.212 76 K C -1.349 175.100 176.600 -0.253 0.000 1.013 76 K CA -0.260 55.942 56.287 -0.143 0.000 1.034 76 K CB 1.379 33.764 32.500 -0.191 0.000 1.292 76 K HN 0.616 nan 8.250 nan 0.000 0.521 77 F N 2.503 122.309 119.950 -0.240 0.000 2.426 77 F HA 0.384 4.911 4.527 -0.000 0.000 0.348 77 F C -0.402 175.326 175.800 -0.119 0.000 1.124 77 F CA -0.879 56.992 58.000 -0.214 0.000 1.008 77 F CB 0.944 39.870 39.000 -0.123 0.000 1.139 77 F HN 0.194 nan 8.300 nan 0.000 0.452 78 R N 6.760 126.830 120.500 -0.716 0.000 2.215 78 R HA 0.367 4.707 4.340 -0.000 0.000 0.336 78 R C -0.215 175.653 176.300 -0.720 0.000 0.996 78 R CA -0.902 54.937 56.100 -0.435 0.000 0.847 78 R CB 0.600 30.863 30.300 -0.062 0.000 1.127 78 R HN 0.875 nan 8.270 nan 0.000 0.465 79 R N 3.381 123.610 120.500 -0.452 0.000 2.758 79 R HA -0.020 4.320 4.340 -0.000 0.000 0.263 79 R C 0.201 176.424 176.300 -0.128 0.000 1.010 79 R CA 0.189 56.165 56.100 -0.208 0.000 1.114 79 R CB 0.317 30.670 30.300 0.088 0.000 0.985 79 R HN 0.847 nan 8.270 nan 0.000 0.439 80 R N -1.080 119.400 120.500 -0.034 0.000 1.384 80 R HA -0.237 4.103 4.340 -0.000 0.000 0.053 80 R C -0.079 176.211 176.300 -0.016 0.000 0.951 80 R CA 2.265 58.363 56.100 -0.003 0.000 1.970 80 R CB -1.485 28.815 30.300 0.001 0.000 0.294 80 R HN 0.660 nan 8.270 nan 0.000 0.723 81 K N 1.535 121.910 120.400 -0.041 0.000 2.229 81 K HA 0.002 4.322 4.320 -0.000 0.000 0.250 81 K C 0.470 177.112 176.600 0.070 0.000 1.016 81 K CA 0.273 56.562 56.287 0.003 0.000 0.866 81 K CB -0.044 32.456 32.500 0.001 0.000 1.028 81 K HN 0.264 nan 8.250 nan 0.000 0.514 82 H N 0.085 119.146 119.070 -0.015 0.000 2.540 82 H HA 0.190 4.746 4.556 -0.000 0.000 0.264 82 H C -1.360 174.018 175.328 0.082 0.000 1.427 82 H CA -0.291 55.765 56.048 0.014 0.000 1.103 82 H CB -0.932 28.841 29.762 0.019 0.000 1.572 82 H HN 0.383 nan 8.280 nan 0.000 0.511 83 Y N 1.083 121.312 120.300 -0.118 0.000 2.361 83 Y HA 0.510 5.060 4.550 -0.000 0.000 0.337 83 Y C -0.935 174.855 175.900 -0.183 0.000 0.965 83 Y CA -1.055 56.956 58.100 -0.147 0.000 1.091 83 Y CB 0.909 39.294 38.460 -0.125 0.000 1.182 83 Y HN 0.216 nan 8.280 nan 0.000 0.450 84 R N 5.844 126.150 120.500 -0.323 0.000 2.561 84 R HA 0.416 4.756 4.340 -0.000 0.000 0.266 84 R C -2.347 173.798 176.300 -0.259 0.000 1.091 84 R CA -0.677 55.252 56.100 -0.285 0.000 0.927 84 R CB 2.047 32.375 30.300 0.047 0.000 1.240 84 R HN 0.832 nan 8.270 nan 0.000 0.449 85 K N 3.181 123.427 120.400 -0.257 0.000 2.565 85 K HA 0.246 4.566 4.320 -0.000 0.000 0.251 85 K C -1.379 175.182 176.600 -0.064 0.000 0.956 85 K CA -0.722 55.491 56.287 -0.123 0.000 0.809 85 K CB 2.681 35.121 32.500 -0.100 0.000 1.267 85 K HN 0.525 nan 8.250 nan 0.000 0.438 86 Q N 1.676 121.462 119.800 -0.024 0.000 2.309 86 Q HA 0.384 4.724 4.340 -0.000 0.000 0.264 86 Q C -1.381 174.621 176.000 0.004 0.000 1.008 86 Q CA -0.526 55.269 55.803 -0.012 0.000 0.853 86 Q CB 2.465 31.197 28.738 -0.010 0.000 1.314 86 Q HN 0.374 nan 8.270 nan 0.000 0.448 87 Q N 0.940 120.746 119.800 0.010 0.000 2.364 87 Q HA 0.537 4.877 4.340 -0.000 0.000 0.257 87 Q C -1.504 174.517 176.000 0.035 0.000 0.956 87 Q CA -0.460 55.358 55.803 0.025 0.000 0.924 87 Q CB 1.571 30.328 28.738 0.032 0.000 1.413 87 Q HN 0.848 nan 8.270 nan 0.000 0.418 88 G N 1.653 110.478 108.800 0.041 0.000 2.400 88 G HA2 0.530 4.490 3.960 -0.000 0.000 0.333 88 G HA3 0.530 4.490 3.960 -0.000 0.000 0.333 88 G C -1.355 173.605 174.900 0.099 0.000 1.143 88 G CA -0.047 45.083 45.100 0.050 0.000 0.914 88 G HN 0.641 nan 8.290 nan 0.000 0.480 89 H N -0.054 119.007 119.070 -0.015 0.000 2.797 89 H HA 0.704 5.260 4.556 -0.000 0.000 0.362 89 H C 0.693 175.999 175.328 -0.038 0.000 1.183 89 H CA -0.984 55.056 56.048 -0.013 0.000 1.197 89 H CB 2.155 31.916 29.762 -0.003 0.000 1.835 89 H HN 0.429 nan 8.280 nan 0.000 0.567 90 R N 0.405 120.408 120.500 -0.829 0.000 2.688 90 R HA 0.077 4.417 4.340 -0.000 0.000 0.236 90 R C -0.663 175.301 176.300 -0.560 0.000 0.981 90 R CA 0.210 55.996 56.100 -0.523 0.000 1.139 90 R CB 0.565 30.637 30.300 -0.381 0.000 1.677 90 R HN 0.771 nan 8.270 nan 0.000 0.554 91 Q N -1.214 118.067 119.800 -0.865 0.000 0.503 91 Q HA -0.238 4.102 4.340 -0.000 0.000 0.219 91 Q C -1.781 174.131 176.000 -0.147 0.000 1.105 91 Q CA 1.443 57.119 55.803 -0.210 0.000 0.198 91 Q CB -0.456 28.307 28.738 0.043 0.000 5.618 91 Q HN 0.248 nan 8.270 nan 0.000 0.294 92 W N 1.712 123.081 121.300 0.115 0.000 2.882 92 W HA 0.770 5.430 4.660 -0.000 0.000 0.345 92 W C -0.609 176.098 176.519 0.313 0.000 1.125 92 W CA -0.109 57.349 57.345 0.187 0.000 1.167 92 W CB 1.525 31.040 29.460 0.090 0.000 1.431 92 W HN 0.585 nan 8.180 nan 0.000 0.543 93 F N 0.153 120.303 119.950 0.333 0.000 2.650 93 F HA 0.714 5.241 4.527 -0.000 0.000 0.310 93 F C -0.893 175.039 175.800 0.220 0.000 1.112 93 F CA -1.064 57.057 58.000 0.202 0.000 0.986 93 F CB 1.112 40.184 39.000 0.121 0.000 1.285 93 F HN 0.195 nan 8.300 nan 0.000 0.440 94 T N 0.117 114.683 114.554 0.019 0.000 2.829 94 T HA 0.498 4.848 4.350 -0.000 0.000 0.280 94 T C -1.208 173.545 174.700 0.088 0.000 0.999 94 T CA -0.740 61.359 62.100 -0.000 0.000 0.983 94 T CB 2.009 70.815 68.868 -0.103 0.000 0.968 94 T HN 0.629 nan 8.240 nan 0.000 0.446 95 D N 1.443 121.898 120.400 0.092 0.000 2.229 95 D HA 0.597 5.237 4.640 -0.000 0.000 0.249 95 D C -0.087 176.278 176.300 0.110 0.000 1.027 95 D CA -0.259 53.806 54.000 0.108 0.000 0.923 95 D CB 2.159 43.007 40.800 0.081 0.000 1.174 95 D HN 0.654 nan 8.370 nan 0.000 0.443 96 V N -1.079 118.898 119.914 0.105 0.000 3.012 96 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 96 V C 0.534 176.677 176.094 0.080 0.000 1.166 96 V CA -0.910 61.451 62.300 0.101 0.000 0.974 96 V CB 2.366 34.280 31.823 0.153 0.000 1.040 96 V HN 0.494 nan 8.190 nan 0.000 0.428 97 K N 1.216 121.652 120.400 0.061 0.000 2.308 97 K HA 0.447 4.767 4.320 -0.000 0.000 0.197 97 K C -0.270 176.359 176.600 0.048 0.000 1.049 97 K CA 0.306 56.622 56.287 0.048 0.000 0.991 97 K CB 0.064 32.582 32.500 0.031 0.000 0.836 97 K HN 0.731 nan 8.250 nan 0.000 0.500 98 I N 1.663 122.262 120.570 0.049 0.000 8.192 98 I HA -0.230 3.940 4.170 -0.000 0.000 0.126 98 I C -0.306 175.822 176.117 0.019 0.000 1.847 98 I CA 1.114 62.435 61.300 0.036 0.000 2.049 98 I CB -1.229 36.800 38.000 0.049 0.000 3.776 98 I HN 0.363 nan 8.210 nan 0.000 0.173 99 T N 1.197 115.753 114.554 0.003 0.000 3.516 99 T HA 0.648 4.998 4.350 -0.000 0.000 0.300 99 T C 0.782 175.475 174.700 -0.010 0.000 0.995 99 T CA -0.003 62.097 62.100 0.000 0.000 0.982 99 T CB 0.629 69.496 68.868 -0.002 0.000 1.199 99 T HN 0.844 nan 8.240 nan 0.000 0.481 100 G N 1.639 110.428 108.800 -0.018 0.000 2.754 100 G HA2 0.566 4.526 3.960 -0.000 0.000 0.210 100 G HA3 0.566 4.526 3.960 -0.000 0.000 0.210 100 G C -0.198 174.692 174.900 -0.016 0.000 2.092 100 G CA -0.682 44.402 45.100 -0.027 0.000 0.766 100 G HN 0.498 nan 8.290 nan 0.000 0.745 101 I N 0.450 121.007 120.570 -0.022 0.000 8.714 101 I HA -0.146 4.024 4.170 -0.000 0.000 0.126 101 I C -0.151 175.968 176.117 0.004 0.000 1.854 101 I CA 0.941 62.239 61.300 -0.003 0.000 2.050 101 I CB -1.683 36.328 38.000 0.019 0.000 3.870 101 I HN 1.012 nan 8.210 nan 0.000 0.173 102 S N 4.255 119.961 115.700 0.009 0.000 2.543 102 S HA 0.897 5.367 4.470 -0.000 0.000 0.274 102 S C -0.415 174.198 174.600 0.022 0.000 1.149 102 S CA -0.275 57.932 58.200 0.012 0.000 0.866 102 S CB 2.134 65.335 63.200 0.002 0.000 1.111 102 S HN 1.694 nan 8.310 nan 0.000 0.457 103 A N 0.000 122.834 122.820 0.023 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.054 52.037 0.029 0.000 0.836 103 A CB 0.000 19.015 19.000 0.025 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486