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 1ltb_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.316 nan 4.420 nan 0.000 0.270 2 P C -0.608 176.698 177.300 0.011 0.000 1.223 2 P CA 0.158 63.267 63.100 0.014 0.000 0.785 2 P CB 0.548 32.264 31.700 0.027 0.000 0.923 3 Q N -0.642 119.162 119.800 0.006 0.000 2.149 3 Q HA 0.198 4.538 4.340 0.000 0.000 0.221 3 Q C -0.385 175.615 176.000 0.000 0.000 0.807 3 Q CA 0.143 55.948 55.803 0.003 0.000 1.000 3 Q CB 1.045 29.783 28.738 0.001 0.000 1.157 3 Q HN 0.511 nan 8.270 nan 0.000 0.487 4 T N -0.385 114.170 114.554 0.001 0.000 2.889 4 T HA 0.260 4.610 4.350 0.000 0.000 0.315 4 T C 0.528 175.224 174.700 -0.006 0.000 1.291 4 T CA -0.628 61.469 62.100 -0.005 0.000 1.028 4 T CB 1.819 70.682 68.868 -0.008 0.000 1.235 4 T HN 0.066 nan 8.240 nan 0.000 0.491 5 I N 1.493 122.053 120.570 -0.017 0.000 2.315 5 I HA -0.181 3.989 4.170 0.000 0.000 0.248 5 I C 2.402 178.503 176.117 -0.026 0.000 1.117 5 I CA 1.757 63.040 61.300 -0.027 0.000 1.404 5 I CB 0.002 37.976 38.000 -0.044 0.000 1.071 5 I HN 0.892 nan 8.210 nan 0.000 0.419 6 T N -1.608 112.931 114.554 -0.025 0.000 2.833 6 T HA -0.233 4.117 4.350 0.000 0.000 0.269 6 T C 1.695 176.389 174.700 -0.011 0.000 1.054 6 T CA 1.579 63.664 62.100 -0.025 0.000 1.135 6 T CB -0.355 68.498 68.868 -0.026 0.000 0.869 6 T HN 0.526 nan 8.240 nan 0.000 0.466 7 E N 0.529 120.727 120.200 -0.004 0.000 2.122 7 E HA 0.068 4.419 4.350 0.000 0.000 0.190 7 E C 2.106 178.720 176.600 0.023 0.000 0.977 7 E CA 0.186 56.589 56.400 0.004 0.000 0.820 7 E CB -0.094 29.606 29.700 0.000 0.000 0.770 7 E HN 0.493 nan 8.360 nan 0.000 0.462 8 L N 0.397 121.643 121.223 0.038 0.000 2.027 8 L HA -0.141 4.199 4.340 0.000 0.000 0.206 8 L C 2.524 179.500 176.870 0.176 0.000 1.074 8 L CA 1.481 56.379 54.840 0.097 0.000 0.745 8 L CB -0.481 41.625 42.059 0.078 0.000 0.898 8 L HN 0.283 nan 8.230 nan 0.000 0.433 9 c N -0.761 117.891 118.600 0.086 0.000 2.413 9 c HA -0.183 4.387 4.570 0.000 0.000 0.276 9 c C 3.260 177.425 174.090 0.124 0.000 1.248 9 c CA 1.373 57.748 56.329 0.077 0.000 1.742 9 c CB -0.872 41.615 42.510 -0.039 0.000 2.017 9 c HN 0.772 nan 8.230 nan 0.000 0.481 10 S N -0.322 115.413 115.700 0.058 0.000 2.423 10 S HA -0.254 4.216 4.470 0.000 0.000 0.238 10 S C 1.831 176.439 174.600 0.014 0.000 1.028 10 S CA 1.968 60.184 58.200 0.028 0.000 1.000 10 S CB -0.544 62.660 63.200 0.005 0.000 0.797 10 S HN 0.823 nan 8.310 nan 0.000 0.487 11 E N -1.268 118.930 120.200 -0.003 0.000 2.479 11 E HA 0.070 4.420 4.350 0.000 0.000 0.193 11 E C -0.835 175.577 176.600 -0.314 0.000 1.049 11 E CA -0.064 56.234 56.400 -0.170 0.000 0.870 11 E CB 0.268 29.821 29.700 -0.244 0.000 0.944 11 E HN 0.568 nan 8.360 nan 0.000 0.492 12 Y N -0.246 120.071 120.300 0.028 0.000 2.509 12 Y HA 0.410 4.960 4.550 0.000 0.000 0.341 12 Y C 0.275 176.219 175.900 0.074 0.000 1.038 12 Y CA -0.980 57.163 58.100 0.072 0.000 1.089 12 Y CB 1.203 39.716 38.460 0.089 0.000 1.241 12 Y HN -0.279 nan 8.280 nan 0.000 0.468 13 R N 1.291 121.943 120.500 0.253 0.000 2.357 13 R HA 0.199 4.539 4.340 0.000 0.000 0.296 13 R C -0.536 175.912 176.300 0.248 0.000 1.052 13 R CA -0.253 55.959 56.100 0.187 0.000 0.988 13 R CB 0.222 30.605 30.300 0.138 0.000 1.025 13 R HN 0.899 nan 8.270 nan 0.000 0.469 14 N N 0.320 119.134 118.700 0.190 0.000 2.780 14 N HA -0.165 4.575 4.740 0.000 0.000 0.247 14 N C -1.210 174.438 175.510 0.231 0.000 1.076 14 N CA 1.278 54.456 53.050 0.213 0.000 0.688 14 N CB -0.707 37.930 38.487 0.251 0.000 0.957 14 N HN 0.677 nan 8.380 nan 0.000 0.551 15 T N -2.497 112.123 114.554 0.110 0.000 2.940 15 T HA 0.693 5.043 4.350 0.000 0.000 0.288 15 T C -0.373 174.329 174.700 0.003 0.000 1.033 15 T CA -0.822 61.257 62.100 -0.034 0.000 1.033 15 T CB 2.990 71.802 68.868 -0.093 0.000 1.079 15 T HN 0.217 nan 8.240 nan 0.000 0.496 16 Q N 0.673 120.464 119.800 -0.015 0.000 2.320 16 Q HA 0.473 4.813 4.340 0.000 0.000 0.272 16 Q C -1.686 174.303 176.000 -0.018 0.000 1.023 16 Q CA -0.837 54.962 55.803 -0.007 0.000 0.855 16 Q CB 1.826 30.600 28.738 0.061 0.000 1.367 16 Q HN 0.624 nan 8.270 nan 0.000 0.406 17 I N 3.349 123.868 120.570 -0.085 0.000 2.472 17 I HA 0.256 4.426 4.170 0.000 0.000 0.290 17 I C -0.810 175.221 176.117 -0.143 0.000 1.016 17 I CA -0.154 61.101 61.300 -0.075 0.000 1.348 17 I CB 0.674 38.625 38.000 -0.083 0.000 1.417 17 I HN 0.684 nan 8.210 nan 0.000 0.521 18 Y N 3.218 123.437 120.300 -0.135 0.000 2.331 18 Y HA 0.267 4.817 4.550 0.000 0.000 0.334 18 Y C 0.420 176.234 175.900 -0.143 0.000 0.960 18 Y CA -0.594 57.433 58.100 -0.122 0.000 1.130 18 Y CB 1.799 40.161 38.460 -0.164 0.000 1.164 18 Y HN 0.404 nan 8.280 nan 0.000 0.458 19 T N 5.276 119.822 114.554 -0.013 0.000 2.743 19 T HA 0.278 4.628 4.350 0.000 0.000 0.293 19 T C 1.033 175.712 174.700 -0.036 0.000 0.945 19 T CA -0.273 61.805 62.100 -0.037 0.000 1.030 19 T CB 0.758 69.602 68.868 -0.040 0.000 0.912 19 T HN 0.505 nan 8.240 nan 0.000 0.483 20 I N 2.382 122.892 120.570 -0.101 0.000 2.947 20 I HA 0.106 4.276 4.170 0.000 0.000 0.263 20 I C 1.384 177.446 176.117 -0.093 0.000 1.130 20 I CA 0.371 61.560 61.300 -0.185 0.000 1.448 20 I CB -1.031 36.701 38.000 -0.448 0.000 1.222 20 I HN 0.675 nan 8.210 nan 0.000 0.453 21 N N 2.663 121.329 118.700 -0.056 0.000 2.701 21 N HA -0.253 4.487 4.740 0.000 0.000 0.257 21 N C -0.639 174.884 175.510 0.023 0.000 0.969 21 N CA 0.866 53.909 53.050 -0.011 0.000 0.786 21 N CB -0.645 37.837 38.487 -0.007 0.000 0.917 21 N HN 0.549 nan 8.380 nan 0.000 0.541 22 D N -1.270 119.163 120.400 0.055 0.000 2.622 22 D HA 0.346 4.986 4.640 0.000 0.000 0.255 22 D C -0.993 175.442 176.300 0.226 0.000 1.246 22 D CA -0.741 53.337 54.000 0.129 0.000 0.795 22 D CB 0.885 41.781 40.800 0.160 0.000 1.369 22 D HN 0.322 nan 8.370 nan 0.000 0.425 23 K N 0.873 121.394 120.400 0.201 0.000 2.107 23 K HA 0.554 4.874 4.320 0.000 0.000 0.251 23 K C -0.005 176.738 176.600 0.240 0.000 1.012 23 K CA -0.633 55.768 56.287 0.190 0.000 0.920 23 K CB 0.833 33.382 32.500 0.081 0.000 1.033 23 K HN 0.360 nan 8.250 nan 0.000 0.478 24 I N 2.857 123.500 120.570 0.123 0.000 2.496 24 I HA -0.071 4.100 4.170 0.000 0.000 0.285 24 I C 1.040 177.168 176.117 0.018 0.000 1.080 24 I CA -0.370 60.846 61.300 -0.139 0.000 1.404 24 I CB 0.830 38.811 38.000 -0.032 0.000 1.403 24 I HN 0.676 nan 8.210 nan 0.000 0.539 25 L N 6.187 127.363 121.223 -0.078 0.000 2.034 25 L HA 0.040 4.380 4.340 0.000 0.000 0.203 25 L C 1.051 177.970 176.870 0.081 0.000 1.074 25 L CA 1.443 56.305 54.840 0.036 0.000 0.748 25 L CB -0.106 41.959 42.059 0.008 0.000 0.905 25 L HN 0.746 nan 8.230 nan 0.000 0.439 26 S N -2.185 113.482 115.700 -0.055 0.000 2.599 26 S HA 0.496 4.966 4.470 0.000 0.000 0.294 26 S C -1.135 173.318 174.600 -0.244 0.000 1.094 26 S CA -0.576 57.552 58.200 -0.120 0.000 0.931 26 S CB 1.544 64.687 63.200 -0.095 0.000 1.093 26 S HN 0.220 nan 8.310 nan 0.000 0.488 27 Y N 0.800 120.752 120.300 -0.580 0.000 2.373 27 Y HA 0.623 5.174 4.550 0.000 0.000 0.336 27 Y C -1.016 174.685 175.900 -0.331 0.000 0.979 27 Y CA -0.195 57.587 58.100 -0.530 0.000 1.080 27 Y CB 2.099 40.012 38.460 -0.912 0.000 1.190 27 Y HN 0.855 nan 8.280 nan 0.000 0.446 28 T N 6.321 120.485 114.554 -0.651 0.000 2.861 28 T HA 0.337 4.687 4.350 0.000 0.000 0.287 28 T C -1.549 172.784 174.700 -0.611 0.000 1.003 28 T CA -0.784 61.038 62.100 -0.464 0.000 0.977 28 T CB 1.473 70.183 68.868 -0.263 0.000 0.996 28 T HN 0.679 nan 8.240 nan 0.000 0.448 29 E N 1.594 121.557 120.200 -0.395 0.000 2.275 29 E HA 0.546 4.896 4.350 0.000 0.000 0.270 29 E C -1.444 175.075 176.600 -0.135 0.000 0.882 29 E CA -0.514 55.715 56.400 -0.284 0.000 0.758 29 E CB 1.648 31.245 29.700 -0.172 0.000 1.195 29 E HN 0.520 nan 8.360 nan 0.000 0.419 30 S N 3.991 119.627 115.700 -0.106 0.000 2.500 30 S HA 0.413 4.883 4.470 0.000 0.000 0.301 30 S C 0.160 174.735 174.600 -0.043 0.000 1.092 30 S CA -0.634 57.526 58.200 -0.068 0.000 1.030 30 S CB 0.862 64.018 63.200 -0.073 0.000 1.031 30 S HN 0.652 nan 8.310 nan 0.000 0.483 31 M N 3.453 123.036 119.600 -0.029 0.000 2.412 31 M HA 0.582 5.062 4.480 0.000 0.000 0.315 31 M C 0.310 176.601 176.300 -0.016 0.000 1.092 31 M CA -0.602 54.687 55.300 -0.018 0.000 0.974 31 M CB 0.304 32.898 32.600 -0.010 0.000 1.437 31 M HN 0.471 nan 8.290 nan 0.000 0.524 32 A N 1.760 124.568 122.820 -0.021 0.000 2.477 32 A HA 0.573 4.893 4.320 0.000 0.000 0.246 32 A C 0.881 178.455 177.584 -0.015 0.000 1.078 32 A CA 0.133 52.160 52.037 -0.018 0.000 0.770 32 A CB -0.247 18.739 19.000 -0.023 0.000 1.011 32 A HN 0.640 nan 8.150 nan 0.000 0.494 33 G N 1.214 110.007 108.800 -0.012 0.000 2.225 33 G HA2 0.307 4.267 3.960 0.000 0.000 0.245 33 G HA3 0.307 4.267 3.960 0.000 0.000 0.245 33 G C 0.587 175.481 174.900 -0.011 0.000 1.249 33 G CA 0.427 45.521 45.100 -0.010 0.000 0.919 33 G HN 1.037 nan 8.290 nan 0.000 0.486 34 K N 0.379 120.773 120.400 -0.009 0.000 3.495 34 K HA -0.189 4.131 4.320 0.000 0.000 0.315 34 K C 1.010 177.603 176.600 -0.012 0.000 1.301 34 K CA 1.354 57.636 56.287 -0.009 0.000 0.985 34 K CB -0.538 31.956 32.500 -0.009 0.000 1.244 34 K HN 0.435 nan 8.250 nan 0.000 0.433 35 R N 1.104 121.594 120.500 -0.016 0.000 2.662 35 R HA 0.091 4.431 4.340 0.000 0.000 0.396 35 R C -0.856 175.428 176.300 -0.028 0.000 1.096 35 R CA -0.039 56.047 56.100 -0.022 0.000 1.081 35 R CB 0.448 30.732 30.300 -0.027 0.000 1.382 35 R HN 0.259 nan 8.270 nan 0.000 0.580 36 E N 2.476 122.664 120.200 -0.021 0.000 1.881 36 E HA 0.099 4.449 4.350 0.000 0.000 0.264 36 E C 0.700 177.284 176.600 -0.026 0.000 1.243 36 E CA 0.281 56.668 56.400 -0.023 0.000 0.965 36 E CB 0.152 29.845 29.700 -0.013 0.000 1.055 36 E HN 0.242 nan 8.360 nan 0.000 0.412 37 M N -1.130 118.444 119.600 -0.043 0.000 2.924 37 M HA 0.680 5.160 4.480 0.000 0.000 0.271 37 M C -1.418 174.827 176.300 -0.091 0.000 1.280 37 M CA -1.210 54.062 55.300 -0.048 0.000 0.813 37 M CB 1.519 34.096 32.600 -0.038 0.000 1.658 37 M HN -0.017 nan 8.290 nan 0.000 0.467 38 V N 1.400 121.255 119.914 -0.099 0.000 2.709 38 V HA 0.653 4.773 4.120 0.000 0.000 0.308 38 V C -1.022 174.984 176.094 -0.146 0.000 1.062 38 V CA -0.503 61.683 62.300 -0.190 0.000 0.901 38 V CB 2.281 34.023 31.823 -0.134 0.000 1.003 38 V HN 0.734 nan 8.190 nan 0.000 0.425 39 I N 5.514 125.952 120.570 -0.221 0.000 2.498 39 I HA 0.599 4.769 4.170 0.000 0.000 0.290 39 I C -0.555 175.460 176.117 -0.171 0.000 1.032 39 I CA -0.565 60.652 61.300 -0.139 0.000 1.073 39 I CB 1.914 39.832 38.000 -0.137 0.000 1.251 39 I HN 0.587 nan 8.210 nan 0.000 0.426 40 I N 2.303 122.830 120.570 -0.072 0.000 2.740 40 I HA 0.821 4.991 4.170 0.000 0.000 0.303 40 I C -0.323 175.700 176.117 -0.157 0.000 1.044 40 I CA -0.367 60.861 61.300 -0.119 0.000 1.064 40 I CB 2.314 40.279 38.000 -0.058 0.000 1.249 40 I HN 0.565 nan 8.210 nan 0.000 0.433 41 T N 0.468 114.849 114.554 -0.289 0.000 2.916 41 T HA 0.723 5.073 4.350 0.000 0.000 0.292 41 T C -0.890 173.517 174.700 -0.489 0.000 1.064 41 T CA -0.602 61.359 62.100 -0.232 0.000 1.011 41 T CB 1.817 70.613 68.868 -0.120 0.000 1.152 41 T HN 0.455 nan 8.240 nan 0.000 0.510 42 F N 0.544 120.529 119.950 0.059 0.000 2.561 42 F HA 0.479 5.006 4.527 0.000 0.000 0.321 42 F C 1.731 177.562 175.800 0.051 0.000 1.065 42 F CA -1.401 56.648 58.000 0.082 0.000 0.934 42 F CB 2.242 41.312 39.000 0.116 0.000 1.215 42 F HN 0.780 nan 8.300 nan 0.000 0.471 43 K N -0.948 119.575 120.400 0.205 0.000 2.152 43 K HA -0.138 4.182 4.320 0.000 0.000 0.206 43 K C 1.294 177.962 176.600 0.114 0.000 1.048 43 K CA 1.966 58.326 56.287 0.122 0.000 0.933 43 K CB -0.575 31.985 32.500 0.100 0.000 0.721 43 K HN 0.561 nan 8.250 nan 0.000 0.447 44 S N 0.351 116.139 115.700 0.146 0.000 2.520 44 S HA -0.019 4.451 4.470 0.000 0.000 0.249 44 S C 1.610 176.263 174.600 0.088 0.000 0.983 44 S CA 0.849 59.115 58.200 0.110 0.000 0.958 44 S CB -0.480 62.791 63.200 0.118 0.000 0.750 44 S HN 0.760 nan 8.310 nan 0.000 0.527 45 G N 0.698 109.550 108.800 0.086 0.000 2.254 45 G HA2 -0.237 3.723 3.960 0.000 0.000 0.225 45 G HA3 -0.237 3.723 3.960 0.000 0.000 0.225 45 G C -0.250 174.650 174.900 -0.001 0.000 1.003 45 G CA -0.179 44.942 45.100 0.035 0.000 0.622 45 G HN 0.548 nan 8.290 nan 0.000 0.507 46 E N 1.689 121.901 120.200 0.021 0.000 2.366 46 E HA 0.466 4.816 4.350 0.000 0.000 0.266 46 E C -0.101 176.347 176.600 -0.253 0.000 1.015 46 E CA 0.673 56.967 56.400 -0.177 0.000 0.906 46 E CB 0.706 30.340 29.700 -0.110 0.000 0.979 46 E HN 0.184 nan 8.360 nan 0.000 0.443 47 T N 3.590 117.824 114.554 -0.533 0.000 2.797 47 T HA 0.560 4.910 4.350 0.000 0.000 0.279 47 T C -0.879 173.397 174.700 -0.707 0.000 0.991 47 T CA -0.559 61.291 62.100 -0.416 0.000 0.979 47 T CB 0.356 69.080 68.868 -0.240 0.000 0.943 47 T HN 0.202 nan 8.240 nan 0.000 0.444 48 F N 1.496 121.452 119.950 0.011 0.000 2.599 48 F HA 0.533 5.060 4.527 0.000 0.000 0.311 48 F C 0.063 175.863 175.800 -0.001 0.000 1.076 48 F CA -1.142 56.860 58.000 0.004 0.000 0.937 48 F CB 2.075 41.090 39.000 0.025 0.000 1.282 48 F HN 0.491 nan 8.300 nan 0.000 0.460 49 Q N 0.073 119.986 119.800 0.188 0.000 2.416 49 Q HA 0.891 5.231 4.340 0.000 0.000 0.279 49 Q C -1.914 174.155 176.000 0.114 0.000 1.101 49 Q CA -1.226 54.634 55.803 0.095 0.000 0.830 49 Q CB 2.656 31.425 28.738 0.052 0.000 1.402 49 Q HN 0.396 nan 8.270 nan 0.000 0.445 50 V N 1.274 121.227 119.914 0.065 0.000 2.350 50 V HA 0.213 4.333 4.120 0.000 0.000 0.285 50 V C -0.229 175.890 176.094 0.042 0.000 1.014 50 V CA -0.672 61.669 62.300 0.069 0.000 0.831 50 V CB 1.106 32.955 31.823 0.044 0.000 1.000 50 V HN 0.802 nan 8.190 nan 0.000 0.433 51 E N 2.620 122.860 120.200 0.066 0.000 2.608 51 E HA 0.010 4.360 4.350 0.000 0.000 0.259 51 E C -0.241 176.376 176.600 0.028 0.000 0.951 51 E CA -0.097 56.334 56.400 0.051 0.000 0.945 51 E CB 0.859 30.600 29.700 0.068 0.000 0.916 51 E HN 0.522 nan 8.360 nan 0.000 0.477 52 V N 7.615 127.545 119.914 0.027 0.000 2.509 52 V HA -0.019 4.101 4.120 0.000 0.000 0.297 52 V C -1.682 174.447 176.094 0.058 0.000 1.014 52 V CA -0.872 61.441 62.300 0.022 0.000 1.127 52 V CB 0.256 32.087 31.823 0.012 0.000 0.925 52 V HN 0.681 nan 8.190 nan 0.000 0.480 53 P HA 0.060 nan 4.420 nan 0.000 0.257 53 P C 0.406 177.835 177.300 0.215 0.000 1.359 53 P CA 0.373 63.535 63.100 0.104 0.000 1.239 53 P CB 0.109 31.822 31.700 0.021 0.000 1.549 54 G N 2.176 111.158 108.800 0.302 0.000 2.616 54 G HA2 0.155 4.115 3.960 0.000 0.000 0.268 54 G HA3 0.155 4.115 3.960 0.000 0.000 0.268 54 G C 1.110 175.952 174.900 -0.098 0.000 1.213 54 G CA -0.458 44.653 45.100 0.018 0.000 0.926 54 G HN 0.288 nan 8.290 nan 0.000 0.523 55 S N -0.445 115.178 115.700 -0.127 0.000 2.372 55 S HA -0.216 4.254 4.470 0.000 0.000 0.227 55 S C 2.195 176.694 174.600 -0.167 0.000 1.044 55 S CA 1.852 59.983 58.200 -0.114 0.000 1.050 55 S CB -0.280 62.864 63.200 -0.093 0.000 0.901 55 S HN 0.588 nan 8.310 nan 0.000 0.447 56 Q N 0.501 120.124 119.800 -0.295 0.000 2.541 56 Q HA 0.057 4.397 4.340 0.000 0.000 0.215 56 Q C -0.347 175.517 176.000 -0.227 0.000 0.977 56 Q CA 0.444 56.095 55.803 -0.253 0.000 0.934 56 Q CB -0.222 28.355 28.738 -0.269 0.000 0.988 56 Q HN 0.657 nan 8.270 nan 0.000 0.521 57 H N -0.172 118.875 119.070 -0.038 0.000 2.620 57 H HA 0.219 4.775 4.556 0.000 0.000 0.313 57 H C 0.211 175.535 175.328 -0.006 0.000 1.075 57 H CA -0.758 55.276 56.048 -0.024 0.000 1.397 57 H CB 0.508 30.255 29.762 -0.025 0.000 1.446 57 H HN 0.248 nan 8.280 nan 0.000 0.493 58 I N -0.506 120.142 120.570 0.130 0.000 2.779 58 I HA 0.055 4.225 4.170 0.000 0.000 0.285 58 I C 0.570 176.732 176.117 0.074 0.000 1.134 58 I CA -0.263 61.085 61.300 0.081 0.000 1.398 58 I CB 0.840 38.884 38.000 0.073 0.000 1.404 58 I HN 0.538 nan 8.210 nan 0.000 0.587 59 D N 1.949 122.379 120.400 0.050 0.000 2.309 59 D HA -0.152 4.488 4.640 0.000 0.000 0.212 59 D C 2.051 178.369 176.300 0.030 0.000 0.968 59 D CA 1.184 55.206 54.000 0.037 0.000 0.882 59 D CB 0.270 41.087 40.800 0.028 0.000 0.918 59 D HN 0.695 nan 8.370 nan 0.000 0.503 60 S N -0.838 114.884 115.700 0.037 0.000 2.406 60 S HA -0.095 4.375 4.470 0.000 0.000 0.228 60 S C 1.773 176.391 174.600 0.029 0.000 1.020 60 S CA 0.796 59.017 58.200 0.033 0.000 0.965 60 S CB -0.005 63.221 63.200 0.042 0.000 0.798 60 S HN 0.273 nan 8.310 nan 0.000 0.488 61 Q N -0.235 119.587 119.800 0.038 0.000 2.187 61 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 61 Q C 1.937 177.901 176.000 -0.061 0.000 0.957 61 Q CA 0.867 56.673 55.803 0.004 0.000 0.857 61 Q CB 0.042 28.812 28.738 0.053 0.000 0.929 61 Q HN 0.253 nan 8.270 nan 0.000 0.453 62 K N 1.017 121.401 120.400 -0.027 0.000 2.001 62 K HA -0.170 4.150 4.320 0.000 0.000 0.214 62 K C 1.825 178.406 176.600 -0.031 0.000 1.050 62 K CA 1.566 57.831 56.287 -0.036 0.000 0.934 62 K CB -0.010 32.492 32.500 0.002 0.000 0.718 62 K HN 0.038 nan 8.250 nan 0.000 0.443 63 K N -0.294 120.100 120.400 -0.010 0.000 2.097 63 K HA -0.079 4.241 4.320 0.000 0.000 0.206 63 K C 2.090 178.685 176.600 -0.009 0.000 1.049 63 K CA 1.280 57.565 56.287 -0.005 0.000 0.933 63 K CB -0.146 32.357 32.500 0.005 0.000 0.717 63 K HN 0.180 nan 8.250 nan 0.000 0.442 64 A N 1.184 123.997 122.820 -0.012 0.000 2.014 64 A HA -0.057 4.263 4.320 0.000 0.000 0.218 64 A C 2.036 179.607 177.584 -0.021 0.000 1.163 64 A CA 0.910 52.942 52.037 -0.009 0.000 0.652 64 A CB -0.395 18.607 19.000 0.002 0.000 0.808 64 A HN 0.143 nan 8.150 nan 0.000 0.449 65 I N -0.470 120.066 120.570 -0.057 0.000 2.286 65 I HA -0.160 4.010 4.170 0.000 0.000 0.245 65 I C 2.252 178.353 176.117 -0.026 0.000 1.104 65 I CA 0.987 62.248 61.300 -0.064 0.000 1.397 65 I CB -0.309 37.605 38.000 -0.143 0.000 1.072 65 I HN 0.219 nan 8.210 nan 0.000 0.417 66 E N 0.648 120.835 120.200 -0.023 0.000 2.153 66 E HA -0.231 4.119 4.350 0.000 0.000 0.194 66 E C 2.102 178.707 176.600 0.009 0.000 0.988 66 E CA 0.967 57.365 56.400 -0.003 0.000 0.811 66 E CB -0.339 29.360 29.700 -0.002 0.000 0.746 66 E HN 0.439 nan 8.360 nan 0.000 0.466 67 R N -0.120 120.384 120.500 0.006 0.000 2.075 67 R HA -0.047 4.293 4.340 0.000 0.000 0.226 67 R C 2.281 178.593 176.300 0.021 0.000 1.114 67 R CA 1.088 57.196 56.100 0.013 0.000 0.972 67 R CB -0.161 30.145 30.300 0.010 0.000 0.869 67 R HN 0.047 nan 8.270 nan 0.000 0.437 68 M N 1.620 121.232 119.600 0.019 0.000 2.082 68 M HA -0.181 4.299 4.480 0.000 0.000 0.258 68 M C 1.640 177.970 176.300 0.051 0.000 1.069 68 M CA 1.898 57.216 55.300 0.030 0.000 1.102 68 M CB -0.116 32.501 32.600 0.027 0.000 1.336 68 M HN 0.021 nan 8.290 nan 0.000 0.404 69 K N -0.199 120.232 120.400 0.052 0.000 2.113 69 K HA -0.196 4.124 4.320 0.000 0.000 0.208 69 K C 1.635 178.294 176.600 0.099 0.000 1.047 69 K CA 1.585 57.921 56.287 0.082 0.000 0.928 69 K CB -0.506 32.031 32.500 0.062 0.000 0.716 69 K HN 0.442 nan 8.250 nan 0.000 0.446 70 D N 0.164 120.601 120.400 0.062 0.000 2.097 70 D HA -0.114 4.526 4.640 0.000 0.000 0.195 70 D C 1.918 178.244 176.300 0.043 0.000 0.989 70 D CA 1.371 55.400 54.000 0.048 0.000 0.827 70 D CB -0.476 40.341 40.800 0.029 0.000 0.966 70 D HN 0.115 nan 8.370 nan 0.000 0.456 71 T N 1.104 115.684 114.554 0.044 0.000 2.746 71 T HA -0.062 4.288 4.350 0.000 0.000 0.267 71 T C 2.198 176.932 174.700 0.057 0.000 1.039 71 T CA 0.591 62.714 62.100 0.039 0.000 1.142 71 T CB -0.235 68.654 68.868 0.035 0.000 0.866 71 T HN 0.107 nan 8.240 nan 0.000 0.444 72 L N 0.415 121.694 121.223 0.093 0.000 2.056 72 L HA -0.011 4.329 4.340 0.000 0.000 0.207 72 L C 2.844 179.777 176.870 0.106 0.000 1.078 72 L CA 1.188 56.111 54.840 0.139 0.000 0.749 72 L CB -0.502 41.675 42.059 0.197 0.000 0.901 72 L HN 0.157 nan 8.230 nan 0.000 0.433 73 R N 0.470 120.997 120.500 0.044 0.000 2.091 73 R HA -0.223 4.117 4.340 0.000 0.000 0.238 73 R C 2.270 178.509 176.300 -0.101 0.000 1.136 73 R CA 1.795 57.768 56.100 -0.212 0.000 0.959 73 R CB -0.244 29.969 30.300 -0.144 0.000 0.856 73 R HN 0.211 nan 8.270 nan 0.000 0.437 74 I N 0.461 121.010 120.570 -0.034 0.000 2.406 74 I HA -0.157 4.013 4.170 0.000 0.000 0.249 74 I C 1.733 177.830 176.117 -0.033 0.000 1.122 74 I CA 1.499 62.778 61.300 -0.035 0.000 1.431 74 I CB -0.061 37.929 38.000 -0.017 0.000 1.087 74 I HN 0.157 nan 8.210 nan 0.000 0.424 75 T N -0.344 114.211 114.554 0.002 0.000 2.708 75 T HA -0.246 4.104 4.350 0.000 0.000 0.266 75 T C 1.734 176.425 174.700 -0.014 0.000 1.037 75 T CA 2.006 64.113 62.100 0.011 0.000 1.146 75 T CB -0.568 68.335 68.868 0.058 0.000 0.865 75 T HN 0.449 nan 8.240 nan 0.000 0.435 76 Y N 1.839 122.094 120.300 -0.075 0.000 2.114 76 Y HA -0.029 4.521 4.550 0.000 0.000 0.284 76 Y C 1.987 177.821 175.900 -0.110 0.000 1.143 76 Y CA 1.163 59.203 58.100 -0.100 0.000 1.135 76 Y CB -0.579 37.780 38.460 -0.168 0.000 0.980 76 Y HN 0.099 nan 8.280 nan 0.000 0.499 77 L N -0.127 120.891 121.223 -0.342 0.000 2.201 77 L HA -0.153 4.187 4.340 0.000 0.000 0.212 77 L C 2.245 178.956 176.870 -0.265 0.000 1.105 77 L CA 1.745 56.372 54.840 -0.355 0.000 0.775 77 L CB -0.840 41.128 42.059 -0.151 0.000 0.913 77 L HN 0.433 nan 8.230 nan 0.000 0.440 78 T N -4.703 109.742 114.554 -0.181 0.000 3.065 78 T HA 0.042 4.392 4.350 0.000 0.000 0.252 78 T C 0.676 175.305 174.700 -0.118 0.000 1.099 78 T CA -0.072 61.954 62.100 -0.123 0.000 1.063 78 T CB 0.088 68.913 68.868 -0.073 0.000 0.948 78 T HN 0.370 nan 8.240 nan 0.000 0.506 79 E N 0.919 121.027 120.200 -0.152 0.000 2.596 79 E HA -0.124 4.226 4.350 0.000 0.000 0.272 79 E C -0.941 175.632 176.600 -0.045 0.000 1.039 79 E CA 0.363 56.695 56.400 -0.114 0.000 0.804 79 E CB -2.357 27.276 29.700 -0.111 0.000 1.373 79 E HN 0.566 nan 8.360 nan 0.000 0.404 80 T N 1.362 115.900 114.554 -0.027 0.000 2.851 80 T HA 0.194 4.544 4.350 0.000 0.000 0.298 80 T C 0.442 175.162 174.700 0.033 0.000 0.977 80 T CA -0.248 61.852 62.100 0.001 0.000 1.126 80 T CB 1.079 69.947 68.868 -0.000 0.000 0.916 80 T HN 0.048 nan 8.240 nan 0.000 0.529 81 K N 2.998 123.421 120.400 0.037 0.000 2.322 81 K HA 0.281 4.601 4.320 0.000 0.000 0.283 81 K C 0.094 176.729 176.600 0.060 0.000 1.042 81 K CA -0.244 56.080 56.287 0.061 0.000 0.958 81 K CB 0.728 33.254 32.500 0.044 0.000 0.984 81 K HN 0.547 nan 8.250 nan 0.000 0.473 82 I N 2.763 123.389 120.570 0.092 0.000 2.441 82 I HA -0.071 4.099 4.170 0.000 0.000 0.287 82 I C 1.159 177.278 176.117 0.003 0.000 1.049 82 I CA 0.073 61.409 61.300 0.060 0.000 1.381 82 I CB 1.079 39.148 38.000 0.115 0.000 1.409 82 I HN 0.729 nan 8.210 nan 0.000 0.523 83 D N 5.605 125.997 120.400 -0.014 0.000 2.178 83 D HA 0.056 4.696 4.640 0.000 0.000 0.217 83 D C 0.280 176.546 176.300 -0.057 0.000 0.992 83 D CA 1.443 55.425 54.000 -0.030 0.000 0.895 83 D CB 0.514 41.301 40.800 -0.022 0.000 1.031 83 D HN 0.401 nan 8.370 nan 0.000 0.453 84 K N -0.330 120.032 120.400 -0.062 0.000 2.395 84 K HA 0.601 4.921 4.320 0.000 0.000 0.247 84 K C -1.071 175.463 176.600 -0.110 0.000 0.973 84 K CA -0.794 55.445 56.287 -0.079 0.000 0.828 84 K CB 2.583 35.045 32.500 -0.062 0.000 1.272 84 K HN 0.054 nan 8.250 nan 0.000 0.439 85 L N 1.139 122.280 121.223 -0.137 0.000 2.431 85 L HA 0.441 4.781 4.340 0.000 0.000 0.266 85 L C -1.080 175.691 176.870 -0.166 0.000 0.978 85 L CA -1.040 53.673 54.840 -0.211 0.000 0.822 85 L CB 2.111 43.909 42.059 -0.435 0.000 1.310 85 L HN 0.730 nan 8.230 nan 0.000 0.409 86 c N 4.868 123.346 118.600 -0.204 0.000 2.322 86 c HA 0.837 5.407 4.570 0.000 0.000 0.324 86 c C -0.036 173.859 174.090 -0.325 0.000 1.284 86 c CA -0.330 55.867 56.329 -0.220 0.000 1.606 86 c CB 0.401 42.761 42.510 -0.250 0.000 2.251 86 c HN 0.606 nan 8.230 nan 0.000 0.502 87 V N 3.577 123.335 119.914 -0.260 0.000 3.102 87 V HA 0.727 4.847 4.120 0.000 0.000 0.312 87 V C -0.987 174.960 176.094 -0.245 0.000 1.135 87 V CA -0.878 61.286 62.300 -0.228 0.000 1.022 87 V CB 1.760 33.565 31.823 -0.031 0.000 1.056 87 V HN 0.917 nan 8.190 nan 0.000 0.436 88 W N 2.971 124.309 121.300 0.063 0.000 2.331 88 W HA 0.374 5.034 4.660 0.000 0.000 0.306 88 W C 0.465 177.046 176.519 0.104 0.000 1.162 88 W CA -0.215 57.171 57.345 0.069 0.000 1.232 88 W CB 1.576 31.065 29.460 0.048 0.000 1.235 88 W HN 1.002 nan 8.180 nan 0.000 0.479 89 N N 1.378 120.259 118.700 0.302 0.000 2.270 89 N HA -0.143 4.597 4.740 0.000 0.000 0.198 89 N C 0.249 175.871 175.510 0.186 0.000 1.117 89 N CA 0.147 53.339 53.050 0.236 0.000 0.845 89 N CB -0.389 38.217 38.487 0.199 0.000 0.980 89 N HN 0.283 nan 8.380 nan 0.000 0.486 90 N N 0.272 119.087 118.700 0.192 0.000 2.321 90 N HA 0.076 4.816 4.740 0.000 0.000 0.242 90 N C -0.756 174.812 175.510 0.098 0.000 1.141 90 N CA -0.130 52.995 53.050 0.124 0.000 0.864 90 N CB 0.343 38.895 38.487 0.107 0.000 1.100 90 N HN -0.041 nan 8.380 nan 0.000 0.510 91 K N 0.076 120.548 120.400 0.120 0.000 2.477 91 K HA 0.456 4.776 4.320 0.000 0.000 0.255 91 K C -0.891 175.758 176.600 0.081 0.000 0.952 91 K CA -0.369 55.968 56.287 0.084 0.000 0.826 91 K CB 1.929 34.487 32.500 0.096 0.000 1.331 91 K HN -0.017 nan 8.250 nan 0.000 0.437 92 T N 2.626 117.208 114.554 0.047 0.000 2.812 92 T HA 0.419 4.770 4.350 0.000 0.000 0.282 92 T C -2.161 172.547 174.700 0.012 0.000 0.990 92 T CA -1.319 60.797 62.100 0.028 0.000 0.960 92 T CB 1.479 70.354 68.868 0.013 0.000 0.948 92 T HN 0.375 nan 8.240 nan 0.000 0.438 93 P HA 0.108 nan 4.420 nan 0.000 0.270 93 P C -0.153 177.182 177.300 0.059 0.000 1.227 93 P CA -0.442 62.648 63.100 -0.018 0.000 0.788 93 P CB 0.603 32.266 31.700 -0.062 0.000 0.926 94 N N -0.514 118.237 118.700 0.084 0.000 2.441 94 N HA 0.090 4.830 4.740 0.000 0.000 0.251 94 N C 0.035 175.742 175.510 0.328 0.000 1.242 94 N CA 0.187 53.384 53.050 0.246 0.000 0.898 94 N CB 0.248 38.938 38.487 0.338 0.000 1.100 94 N HN 0.309 nan 8.380 nan 0.000 0.443 95 S N 2.048 117.949 115.700 0.334 0.000 2.437 95 S HA 0.379 4.849 4.470 0.000 0.000 0.305 95 S C -0.173 174.638 174.600 0.352 0.000 1.109 95 S CA -0.790 57.628 58.200 0.363 0.000 1.099 95 S CB 0.322 63.761 63.200 0.398 0.000 1.004 95 S HN 0.312 nan 8.310 nan 0.000 0.475 96 I N 4.368 125.062 120.570 0.207 0.000 2.496 96 I HA 0.237 4.407 4.170 0.000 0.000 0.285 96 I C 1.098 177.211 176.117 -0.006 0.000 1.080 96 I CA -0.127 61.179 61.300 0.011 0.000 1.404 96 I CB 1.244 39.246 38.000 0.003 0.000 1.403 96 I HN 0.833 nan 8.210 nan 0.000 0.539 97 A N 5.129 127.711 122.820 -0.397 0.000 2.192 97 A HA 0.767 5.087 4.320 0.000 0.000 0.208 97 A C 0.624 178.009 177.584 -0.332 0.000 1.220 97 A CA 0.527 52.181 52.037 -0.639 0.000 0.900 97 A CB 0.392 18.486 19.000 -1.510 0.000 0.937 97 A HN 0.789 nan 8.150 nan 0.000 0.487 98 A N -0.859 121.809 122.820 -0.255 0.000 2.590 98 A HA 0.637 4.957 4.320 0.000 0.000 0.294 98 A C -1.404 176.102 177.584 -0.130 0.000 1.046 98 A CA -0.181 51.760 52.037 -0.161 0.000 0.684 98 A CB 0.385 19.284 19.000 -0.169 0.000 1.279 98 A HN 0.699 nan 8.150 nan 0.000 0.415 99 I N 0.723 121.245 120.570 -0.080 0.000 2.969 99 I HA 0.792 4.962 4.170 0.000 0.000 0.307 99 I C -0.573 175.519 176.117 -0.043 0.000 1.149 99 I CA -0.446 60.816 61.300 -0.062 0.000 1.008 99 I CB 2.398 40.380 38.000 -0.029 0.000 1.232 99 I HN 1.042 nan 8.210 nan 0.000 0.435 100 S N 6.080 121.758 115.700 -0.036 0.000 2.540 100 S HA 0.747 5.217 4.470 0.000 0.000 0.275 100 S C -0.973 173.619 174.600 -0.014 0.000 1.123 100 S CA -0.893 57.293 58.200 -0.024 0.000 0.907 100 S CB 1.967 65.149 63.200 -0.030 0.000 1.081 100 S HN 0.600 nan 8.310 nan 0.000 0.476 101 M N 2.094 121.691 119.600 -0.006 0.000 2.530 101 M HA 0.567 5.047 4.480 0.000 0.000 0.307 101 M C -0.802 175.496 176.300 -0.002 0.000 1.161 101 M CA -0.392 54.909 55.300 0.001 0.000 0.903 101 M CB 2.642 35.247 32.600 0.008 0.000 1.711 101 M HN 0.690 nan 8.290 nan 0.000 0.451 102 K N 2.789 123.188 120.400 -0.001 0.000 2.471 102 K HA 0.478 4.798 4.320 0.000 0.000 0.252 102 K C -1.101 175.499 176.600 -0.001 0.000 0.938 102 K CA -0.359 55.926 56.287 -0.003 0.000 0.796 102 K CB 1.172 33.669 32.500 -0.006 0.000 1.161 102 K HN 0.944 nan 8.250 nan 0.000 0.425 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667