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 2qou_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 K N 0.093 120.495 120.400 0.003 0.000 6.357 2 K HA -0.187 4.133 4.320 -0.000 0.000 0.664 2 K C 0.501 177.100 176.600 -0.001 0.000 1.803 2 K CA 0.945 57.232 56.287 -0.000 0.000 1.595 2 K CB -0.610 31.887 32.500 -0.004 0.000 1.816 2 K HN 0.712 nan 8.250 nan 0.000 0.323 3 Q N 2.140 121.940 119.800 -0.000 0.000 1.985 3 Q HA -0.225 4.115 4.340 -0.000 0.000 0.207 3 Q C 2.052 178.049 176.000 -0.004 0.000 0.996 3 Q CA 3.093 58.896 55.803 -0.001 0.000 0.851 3 Q CB -0.167 28.571 28.738 -0.000 0.000 0.921 3 Q HN 0.786 nan 8.270 nan 0.000 0.418 4 S N -0.454 115.243 115.700 -0.005 0.000 2.377 4 S HA -0.299 4.171 4.470 -0.000 0.000 0.224 4 S C 1.969 176.563 174.600 -0.011 0.000 1.042 4 S CA 1.821 60.016 58.200 -0.008 0.000 1.086 4 S CB -0.698 62.497 63.200 -0.008 0.000 0.995 4 S HN 0.363 nan 8.310 nan 0.000 0.428 5 M N 2.070 121.663 119.600 -0.012 0.000 2.163 5 M HA -0.149 4.331 4.480 -0.000 0.000 0.258 5 M C 2.294 178.582 176.300 -0.019 0.000 1.071 5 M CA 2.009 57.299 55.300 -0.017 0.000 1.093 5 M CB -1.387 31.202 32.600 -0.018 0.000 1.285 5 M HN 0.461 nan 8.290 nan 0.000 0.420 6 K N -0.385 120.006 120.400 -0.014 0.000 2.107 6 K HA -0.213 4.107 4.320 -0.000 0.000 0.211 6 K C 1.972 178.564 176.600 -0.013 0.000 1.049 6 K CA 1.864 58.144 56.287 -0.011 0.000 0.927 6 K CB -0.468 32.031 32.500 -0.002 0.000 0.714 6 K HN 0.425 nan 8.250 nan 0.000 0.452 7 A N 1.792 124.605 122.820 -0.012 0.000 1.883 7 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 7 A C 2.056 179.629 177.584 -0.019 0.000 1.186 7 A CA 1.663 53.692 52.037 -0.013 0.000 0.624 7 A CB -0.535 18.458 19.000 -0.011 0.000 0.822 7 A HN 0.289 nan 8.150 nan 0.000 0.444 8 R N -0.701 119.786 120.500 -0.022 0.000 2.140 8 R HA -0.247 4.093 4.340 -0.000 0.000 0.250 8 R C 2.169 178.449 176.300 -0.033 0.000 1.150 8 R CA 1.755 57.839 56.100 -0.027 0.000 0.966 8 R CB -0.388 29.895 30.300 -0.029 0.000 0.869 8 R HN 0.651 nan 8.270 nan 0.000 0.445 9 E N 0.630 120.810 120.200 -0.034 0.000 2.058 9 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 9 E C 1.934 178.514 176.600 -0.033 0.000 0.997 9 E CA 1.303 57.679 56.400 -0.040 0.000 0.801 9 E CB -0.082 29.594 29.700 -0.039 0.000 0.746 9 E HN 0.092 nan 8.360 nan 0.000 0.450 10 V N 1.673 121.573 119.914 -0.024 0.000 2.278 10 V HA -0.382 3.738 4.120 -0.000 0.000 0.251 10 V C 2.240 178.319 176.094 -0.026 0.000 1.062 10 V CA 2.256 64.544 62.300 -0.020 0.000 1.038 10 V CB -0.744 31.070 31.823 -0.015 0.000 0.646 10 V HN 0.253 nan 8.190 nan 0.000 0.447 11 K N 0.665 121.047 120.400 -0.030 0.000 1.980 11 K HA -0.227 4.093 4.320 -0.000 0.000 0.223 11 K C 2.138 178.713 176.600 -0.042 0.000 1.052 11 K CA 1.913 58.179 56.287 -0.036 0.000 0.974 11 K CB -0.831 31.648 32.500 -0.036 0.000 0.734 11 K HN 0.368 nan 8.250 nan 0.000 0.447 12 R N 0.883 121.354 120.500 -0.048 0.000 2.154 12 R HA -0.138 4.202 4.340 -0.000 0.000 0.248 12 R C 2.413 178.684 176.300 -0.047 0.000 1.155 12 R CA 1.260 57.325 56.100 -0.059 0.000 0.979 12 R CB -0.725 29.535 30.300 -0.067 0.000 0.869 12 R HN 0.040 nan 8.270 nan 0.000 0.452 13 V N 0.582 120.474 119.914 -0.035 0.000 2.214 13 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 13 V C 2.380 178.465 176.094 -0.014 0.000 1.047 13 V CA 2.139 64.426 62.300 -0.021 0.000 0.998 13 V CB -0.952 30.862 31.823 -0.014 0.000 0.633 13 V HN 0.485 nan 8.190 nan 0.000 0.446 14 A N -0.142 122.666 122.820 -0.019 0.000 1.851 14 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 14 A C 2.206 179.773 177.584 -0.028 0.000 1.195 14 A CA 2.149 54.172 52.037 -0.022 0.000 0.622 14 A CB -0.802 18.179 19.000 -0.032 0.000 0.831 14 A HN 0.510 nan 8.150 nan 0.000 0.444 15 L N -0.620 120.577 121.223 -0.043 0.000 2.034 15 L HA -0.349 3.991 4.340 -0.000 0.000 0.217 15 L C 3.082 179.954 176.870 0.004 0.000 1.077 15 L CA 1.507 56.317 54.840 -0.049 0.000 0.769 15 L CB -0.968 41.060 42.059 -0.051 0.000 0.890 15 L HN 0.481 nan 8.230 nan 0.000 0.435 16 A N -0.257 122.563 122.820 0.001 0.000 1.884 16 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 16 A C 2.174 179.838 177.584 0.134 0.000 1.197 16 A CA 2.440 54.507 52.037 0.050 0.000 0.637 16 A CB -0.763 18.255 19.000 0.030 0.000 0.827 16 A HN 0.525 nan 8.150 nan 0.000 0.450 17 D N -0.813 119.636 120.400 0.081 0.000 2.091 17 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 17 D C 1.924 178.277 176.300 0.089 0.000 0.980 17 D CA 1.390 55.440 54.000 0.084 0.000 0.831 17 D CB -0.186 40.642 40.800 0.046 0.000 0.987 17 D HN 0.453 nan 8.370 nan 0.000 0.460 18 K N -0.648 119.771 120.400 0.033 0.000 2.052 18 K HA -0.218 4.102 4.320 -0.000 0.000 0.215 18 K C 2.251 178.904 176.600 0.089 0.000 1.053 18 K CA 1.581 57.857 56.287 -0.018 0.000 0.934 18 K CB -0.228 32.175 32.500 -0.161 0.000 0.717 18 K HN 0.383 nan 8.250 nan 0.000 0.450 19 Y N -1.399 118.954 120.300 0.087 0.000 2.504 19 Y HA -0.087 4.463 4.550 -0.000 0.000 0.235 19 Y C 2.185 178.208 175.900 0.204 0.000 1.024 19 Y CA -0.557 57.622 58.100 0.132 0.000 1.161 19 Y CB -0.318 38.230 38.460 0.146 0.000 1.045 19 Y HN -0.182 nan 8.280 nan 0.000 0.480 20 F N 0.865 120.936 119.950 0.202 0.000 2.063 20 F HA -0.436 4.091 4.527 -0.000 0.000 0.296 20 F C 2.532 178.371 175.800 0.066 0.000 1.093 20 F CA 1.527 59.581 58.000 0.090 0.000 1.229 20 F CB -1.280 37.761 39.000 0.069 0.000 0.971 20 F HN 0.223 nan 8.300 nan 0.000 0.491 21 A N -0.984 121.980 122.820 0.240 0.000 1.969 21 A HA -0.331 3.989 4.320 -0.000 0.000 0.223 21 A C 2.128 179.748 177.584 0.060 0.000 1.218 21 A CA 2.858 54.969 52.037 0.122 0.000 0.667 21 A CB -0.643 18.419 19.000 0.104 0.000 0.826 21 A HN 0.560 nan 8.150 nan 0.000 0.472 22 K N -3.131 117.310 120.400 0.067 0.000 2.450 22 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 22 K C 1.958 178.557 176.600 -0.002 0.000 1.148 22 K CA -0.336 55.967 56.287 0.026 0.000 1.014 22 K CB 0.366 32.892 32.500 0.043 0.000 0.966 22 K HN 0.167 nan 8.250 nan 0.000 0.566 23 R N 1.178 121.688 120.500 0.017 0.000 2.055 23 R HA 0.105 4.445 4.340 -0.000 0.000 0.226 23 R C 1.610 177.786 176.300 -0.207 0.000 1.135 23 R CA 1.134 57.209 56.100 -0.041 0.000 0.959 23 R CB -0.421 29.907 30.300 0.047 0.000 0.854 23 R HN 0.049 nan 8.270 nan 0.000 0.431 24 A N 2.160 124.699 122.820 -0.469 0.000 2.233 24 A HA -0.002 4.318 4.320 -0.000 0.000 0.230 24 A C 0.961 178.316 177.584 -0.383 0.000 1.347 24 A CA 0.438 52.019 52.037 -0.760 0.000 1.087 24 A CB -0.213 17.688 19.000 -1.831 0.000 0.871 24 A HN 0.149 nan 8.150 nan 0.000 0.519 25 E N -0.352 119.719 120.200 -0.215 0.000 2.364 25 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 25 E C 2.055 178.597 176.600 -0.096 0.000 0.990 25 E CA 0.657 56.981 56.400 -0.127 0.000 0.886 25 E CB -0.337 29.316 29.700 -0.078 0.000 0.866 25 E HN 0.863 nan 8.360 nan 0.000 0.493 26 L N 0.702 121.867 121.223 -0.098 0.000 2.129 26 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 26 L C 2.163 179.007 176.870 -0.042 0.000 1.087 26 L CA 1.834 56.640 54.840 -0.056 0.000 0.757 26 L CB -0.862 41.171 42.059 -0.043 0.000 0.896 26 L HN -0.042 nan 8.230 nan 0.000 0.434 27 K N 2.044 122.403 120.400 -0.069 0.000 1.975 27 K HA -0.199 4.121 4.320 -0.000 0.000 0.225 27 K C 2.095 178.679 176.600 -0.026 0.000 1.050 27 K CA 1.778 58.037 56.287 -0.047 0.000 0.992 27 K CB -1.225 31.233 32.500 -0.070 0.000 0.738 27 K HN 0.296 nan 8.250 nan 0.000 0.446 28 A N 0.806 123.606 122.820 -0.033 0.000 2.234 28 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 28 A C 1.966 179.541 177.584 -0.015 0.000 1.167 28 A CA 1.316 53.340 52.037 -0.021 0.000 0.698 28 A CB -0.818 18.167 19.000 -0.024 0.000 0.779 28 A HN 0.435 nan 8.150 nan 0.000 0.475 29 I N -0.951 119.609 120.570 -0.017 0.000 2.956 29 I HA -0.039 4.131 4.170 -0.000 0.000 0.233 29 I C 2.232 178.350 176.117 0.002 0.000 1.054 29 I CA 0.867 62.158 61.300 -0.014 0.000 1.456 29 I CB -0.342 37.645 38.000 -0.023 0.000 1.297 29 I HN 0.258 nan 8.210 nan 0.000 0.448 30 I N -0.501 120.080 120.570 0.019 0.000 2.368 30 I HA -0.078 4.092 4.170 -0.000 0.000 0.238 30 I C 2.627 178.798 176.117 0.089 0.000 1.076 30 I CA 0.725 62.064 61.300 0.065 0.000 1.397 30 I CB -0.814 37.255 38.000 0.115 0.000 1.141 30 I HN 0.057 nan 8.210 nan 0.000 0.430 31 S N 0.345 116.087 115.700 0.070 0.000 2.380 31 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 31 S C 0.826 175.448 174.600 0.038 0.000 1.043 31 S CA 1.482 59.712 58.200 0.051 0.000 1.038 31 S CB -0.720 62.491 63.200 0.018 0.000 0.872 31 S HN 0.532 nan 8.310 nan 0.000 0.456 32 D N 1.298 121.712 120.400 0.024 0.000 2.443 32 D HA 0.032 4.672 4.640 -0.000 0.000 0.239 32 D C -0.275 176.040 176.300 0.025 0.000 1.136 32 D CA -0.009 54.001 54.000 0.016 0.000 0.879 32 D CB 0.552 41.355 40.800 0.005 0.000 1.195 32 D HN -0.066 nan 8.370 nan 0.000 0.443 33 V N 5.388 125.314 119.914 0.021 0.000 2.452 33 V HA 0.067 4.187 4.120 -0.000 0.000 0.286 33 V C 0.642 176.747 176.094 0.019 0.000 0.995 33 V CA 0.536 62.851 62.300 0.024 0.000 1.116 33 V CB -0.309 31.525 31.823 0.018 0.000 0.954 33 V HN 0.605 nan 8.190 nan 0.000 0.473 34 N N 2.274 120.989 118.700 0.025 0.000 2.930 34 N HA 0.604 5.344 4.740 -0.000 0.000 0.304 34 N C -0.055 175.463 175.510 0.015 0.000 1.223 34 N CA 0.288 53.345 53.050 0.013 0.000 1.498 34 N CB 0.343 38.832 38.487 0.004 0.000 0.848 34 N HN 0.710 nan 8.380 nan 0.000 1.273 41 W N 5.320 126.611 121.300 -0.015 0.000 3.060 41 W HA 0.333 4.993 4.660 -0.000 0.000 0.346 41 W C -0.255 176.256 176.519 -0.013 0.000 1.194 41 W CA -0.347 56.990 57.345 -0.014 0.000 1.105 41 W CB 1.596 31.046 29.460 -0.016 0.000 1.487 41 W HN 0.556 nan 8.180 nan 0.000 0.592 42 N N 0.733 118.891 118.700 -0.903 0.000 2.545 42 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 42 N C 1.410 176.595 175.510 -0.541 0.000 1.043 42 N CA 0.969 53.618 53.050 -0.668 0.000 0.879 42 N CB -0.721 37.335 38.487 -0.719 0.000 1.210 42 N HN 0.382 nan 8.380 nan 0.000 0.437 43 A N 1.465 123.810 122.820 -0.792 0.000 2.084 43 A HA -0.032 4.288 4.320 -0.000 0.000 0.221 43 A C 2.224 179.807 177.584 -0.001 0.000 1.161 43 A CA 1.637 53.558 52.037 -0.194 0.000 0.653 43 A CB -0.977 18.132 19.000 0.182 0.000 0.802 43 A HN 0.195 nan 8.150 nan 0.000 0.457 44 V N -0.928 119.019 119.914 0.054 0.000 2.546 44 V HA -0.240 3.880 4.120 -0.000 0.000 0.254 44 V C 2.245 178.345 176.094 0.009 0.000 1.076 44 V CA 1.945 64.291 62.300 0.077 0.000 1.087 44 V CB -0.893 30.985 31.823 0.093 0.000 0.674 44 V HN 0.630 nan 8.190 nan 0.000 0.470 45 L N -1.516 119.688 121.223 -0.032 0.000 2.554 45 L HA 0.154 4.494 4.340 -0.000 0.000 0.225 45 L C 2.315 179.168 176.870 -0.029 0.000 1.104 45 L CA 0.512 55.334 54.840 -0.030 0.000 0.866 45 L CB -0.105 41.926 42.059 -0.047 0.000 1.047 45 L HN 0.114 nan 8.230 nan 0.000 0.468 46 K N 0.079 120.455 120.400 -0.041 0.000 2.005 46 K HA -0.011 4.309 4.320 -0.000 0.000 0.214 46 K C 1.840 178.436 176.600 -0.007 0.000 1.030 46 K CA 0.976 57.245 56.287 -0.031 0.000 0.955 46 K CB -0.987 31.486 32.500 -0.046 0.000 0.767 46 K HN 0.108 nan 8.250 nan 0.000 0.446 47 L N 2.349 123.576 121.223 0.007 0.000 2.263 47 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 47 L C 2.456 179.325 176.870 -0.000 0.000 1.111 47 L CA 1.524 56.368 54.840 0.007 0.000 0.773 47 L CB -0.658 41.413 42.059 0.019 0.000 0.906 47 L HN 0.379 nan 8.230 nan 0.000 0.439 48 Q N -1.356 118.449 119.800 0.009 0.000 2.515 48 Q HA -0.063 4.277 4.340 -0.000 0.000 0.212 48 Q C -0.019 176.013 176.000 0.054 0.000 0.970 48 Q CA 0.997 56.815 55.803 0.025 0.000 0.941 48 Q CB -0.361 28.389 28.738 0.020 0.000 0.998 48 Q HN 0.339 nan 8.270 nan 0.000 0.518 49 T N 1.766 116.336 114.554 0.027 0.000 3.005 49 T HA 0.469 4.819 4.350 -0.000 0.000 0.323 49 T C 0.313 175.021 174.700 0.013 0.000 1.131 49 T CA -0.208 61.907 62.100 0.025 0.000 0.977 49 T CB 0.467 69.341 68.868 0.011 0.000 1.055 49 T HN 0.517 nan 8.240 nan 0.000 0.562 50 L N 0.926 122.159 121.223 0.016 0.000 3.727 50 L HA 0.244 4.584 4.340 -0.000 0.000 0.408 50 L C -1.229 175.648 176.870 0.011 0.000 0.948 50 L CA -0.601 54.242 54.840 0.006 0.000 1.783 50 L CB -0.843 41.210 42.059 -0.010 0.000 2.507 50 L HN 0.219 nan 8.230 nan 0.000 0.572 51 P HA -0.047 nan 4.420 nan 0.000 0.216 51 P C 1.064 178.329 177.300 -0.059 0.000 1.153 51 P CA 1.217 64.329 63.100 0.019 0.000 0.844 51 P CB 0.113 31.847 31.700 0.056 0.000 0.787 52 R N 0.099 120.539 120.500 -0.099 0.000 3.852 52 R HA -0.304 4.035 4.340 -0.000 0.000 0.396 52 R C 1.593 177.776 176.300 -0.195 0.000 0.269 52 R CA 2.512 58.540 56.100 -0.119 0.000 1.262 52 R CB -2.249 28.017 30.300 -0.055 0.000 0.922 52 R HN 0.098 nan 8.270 nan 0.000 0.581 53 D N -0.666 119.659 120.400 -0.124 0.000 2.218 53 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 53 D C 0.192 176.375 176.300 -0.195 0.000 1.007 53 D CA 1.850 55.776 54.000 -0.124 0.000 0.879 53 D CB -0.201 40.557 40.800 -0.071 0.000 0.918 53 D HN 0.253 nan 8.370 nan 0.000 0.449 54 S N -0.303 115.245 115.700 -0.253 0.000 2.700 54 S HA 0.360 4.830 4.470 -0.000 0.000 0.321 54 S C -0.928 173.080 174.600 -0.987 0.000 1.161 54 S CA -0.346 57.636 58.200 -0.363 0.000 1.078 54 S CB -0.263 62.862 63.200 -0.124 0.000 1.302 54 S HN 0.110 nan 8.310 nan 0.000 0.540 55 S N 4.641 119.980 115.700 -0.602 0.000 2.565 55 S HA 0.454 4.924 4.470 -0.000 0.000 0.269 55 S C -2.122 172.434 174.600 -0.074 0.000 1.153 55 S CA -0.875 57.010 58.200 -0.526 0.000 0.835 55 S CB 1.998 64.972 63.200 -0.375 0.000 1.122 55 S HN 0.453 nan 8.310 nan 0.000 0.462 56 P HA 0.040 nan 4.420 nan 0.000 0.220 56 P C -0.068 177.249 177.300 0.028 0.000 1.152 56 P CA 0.580 63.734 63.100 0.090 0.000 0.812 56 P CB 0.027 31.809 31.700 0.137 0.000 0.792 57 S N 0.794 116.505 115.700 0.019 0.000 2.921 57 S HA 0.404 4.874 4.470 -0.000 0.000 0.244 57 S C 0.405 174.983 174.600 -0.036 0.000 1.291 57 S CA -0.444 57.751 58.200 -0.007 0.000 1.010 57 S CB 0.208 63.412 63.200 0.008 0.000 1.255 57 S HN 0.093 nan 8.310 nan 0.000 0.492 58 R N 1.388 121.855 120.500 -0.054 0.000 2.472 58 R HA 0.115 4.455 4.340 -0.000 0.000 0.368 58 R C -1.306 174.949 176.300 -0.075 0.000 0.825 58 R CA 0.014 56.073 56.100 -0.068 0.000 1.025 58 R CB 0.491 30.740 30.300 -0.085 0.000 1.541 58 R HN 0.417 nan 8.270 nan 0.000 0.589 59 Q N -0.020 119.728 119.800 -0.086 0.000 2.268 59 Q HA 0.214 4.554 4.340 -0.000 0.000 0.266 59 Q C -0.072 175.834 176.000 -0.157 0.000 1.006 59 Q CA -0.673 55.064 55.803 -0.111 0.000 0.824 59 Q CB 1.808 30.482 28.738 -0.107 0.000 1.306 59 Q HN 0.205 nan 8.270 nan 0.000 0.424 60 R N 1.688 122.088 120.500 -0.167 0.000 2.328 60 R HA 0.133 4.473 4.340 -0.000 0.000 0.206 60 R C -0.140 175.940 176.300 -0.365 0.000 0.990 60 R CA 0.861 56.836 56.100 -0.209 0.000 1.085 60 R CB -0.317 29.887 30.300 -0.160 0.000 0.998 60 R HN 0.795 nan 8.270 nan 0.000 0.484 61 N N 0.238 118.679 118.700 -0.431 0.000 1.861 61 N HA -0.315 4.425 4.740 -0.000 0.000 0.216 61 N C -1.080 174.159 175.510 -0.451 0.000 0.784 61 N CA 2.481 55.075 53.050 -0.761 0.000 4.053 61 N CB -0.828 36.451 38.487 -2.012 0.000 0.716 61 N HN 0.461 nan 8.380 nan 0.000 0.274 62 R N -1.221 119.098 120.500 -0.302 0.000 1.098 62 R HA -0.195 4.145 4.340 -0.000 0.000 0.420 62 R C -0.139 176.323 176.300 0.271 0.000 1.363 62 R CA 0.663 56.761 56.100 -0.004 0.000 1.363 62 R CB -1.807 28.483 30.300 -0.017 0.000 3.756 62 R HN 0.571 nan 8.270 nan 0.000 0.493 63 C N 1.896 121.359 119.300 0.270 0.000 2.641 63 C HA 0.017 4.477 4.460 -0.000 0.000 0.412 63 C C 2.239 177.348 174.990 0.198 0.000 1.312 63 C CA 0.294 59.468 59.018 0.259 0.000 1.838 63 C CB 0.336 28.157 27.740 0.135 0.000 2.682 63 C HN 0.893 nan 8.230 nan 0.000 0.627 64 R N 1.543 122.125 120.500 0.137 0.000 2.092 64 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 64 R C 2.195 178.531 176.300 0.060 0.000 1.119 64 R CA 2.053 58.211 56.100 0.095 0.000 0.970 64 R CB -0.259 30.063 30.300 0.036 0.000 0.864 64 R HN 0.885 nan 8.270 nan 0.000 0.440 65 Q N -1.288 118.538 119.800 0.045 0.000 2.063 65 Q HA 0.047 4.387 4.340 -0.000 0.000 0.194 65 Q C 1.399 177.421 176.000 0.036 0.000 0.974 65 Q CA 1.740 57.561 55.803 0.030 0.000 0.827 65 Q CB 0.121 28.870 28.738 0.017 0.000 0.902 65 Q HN 0.482 nan 8.270 nan 0.000 0.462 66 T N -4.005 110.576 114.554 0.045 0.000 3.685 66 T HA 0.459 4.809 4.350 -0.000 0.000 0.215 66 T C 1.171 175.901 174.700 0.051 0.000 0.797 66 T CA 0.266 62.392 62.100 0.043 0.000 1.962 66 T CB -0.126 68.768 68.868 0.043 0.000 2.541 66 T HN 0.258 nan 8.240 nan 0.000 0.359 67 G N -0.728 108.103 108.800 0.052 0.000 3.258 67 G HA2 0.151 4.111 3.960 -0.000 0.000 0.175 67 G HA3 0.151 4.111 3.960 -0.000 0.000 0.175 67 G C 0.342 175.259 174.900 0.028 0.000 1.261 67 G CA -0.520 44.604 45.100 0.040 0.000 0.881 67 G HN 0.680 nan 8.290 nan 0.000 0.851 68 R N 2.495 123.019 120.500 0.039 0.000 2.936 68 R HA 0.042 4.382 4.340 -0.000 0.000 0.361 68 R C -1.265 175.048 176.300 0.020 0.000 0.873 68 R CA -0.438 55.672 56.100 0.017 0.000 1.041 68 R CB 0.355 30.708 30.300 0.088 0.000 0.924 68 R HN 0.071 nan 8.270 nan 0.000 0.401 69 P HA -0.121 nan 4.420 nan 0.000 0.251 69 P C -0.051 177.227 177.300 -0.036 0.000 1.251 69 P CA 0.694 63.740 63.100 -0.089 0.000 0.763 69 P CB 0.129 31.720 31.700 -0.181 0.000 1.067 70 H N 1.204 120.330 119.070 0.093 0.000 2.663 70 H HA 0.094 4.650 4.556 -0.000 0.000 0.319 70 H C 1.622 177.025 175.328 0.125 0.000 1.063 70 H CA 1.434 57.533 56.048 0.086 0.000 1.393 70 H CB -1.105 28.694 29.762 0.062 0.000 1.550 70 H HN 0.078 nan 8.280 nan 0.000 0.689 71 G N 0.912 109.876 108.800 0.274 0.000 2.991 71 G HA2 0.017 3.977 3.960 -0.000 0.000 0.262 71 G HA3 0.017 3.977 3.960 -0.000 0.000 0.262 71 G C -0.551 174.458 174.900 0.182 0.000 0.765 71 G CA -0.188 45.020 45.100 0.179 0.000 2.051 71 G HN 0.163 nan 8.290 nan 0.000 0.602 72 F N 2.715 122.708 119.950 0.072 0.000 2.384 72 F HA 0.447 4.974 4.527 -0.000 0.000 0.359 72 F C 0.376 176.200 175.800 0.041 0.000 1.143 72 F CA -1.415 56.618 58.000 0.054 0.000 1.216 72 F CB 0.297 39.317 39.000 0.034 0.000 1.512 72 F HN 0.013 nan 8.300 nan 0.000 0.573 73 L N 6.391 127.520 121.223 -0.157 0.000 2.319 73 L HA 0.353 4.693 4.340 -0.000 0.000 0.280 73 L C 1.556 178.272 176.870 -0.256 0.000 1.099 73 L CA -0.760 54.002 54.840 -0.130 0.000 0.828 73 L CB 0.658 42.652 42.059 -0.108 0.000 1.150 73 L HN 0.557 nan 8.230 nan 0.000 0.442 74 R N 2.375 122.815 120.500 -0.101 0.000 2.132 74 R HA -0.230 4.110 4.340 -0.000 0.000 0.233 74 R C 1.954 178.172 176.300 -0.136 0.000 1.125 74 R CA 1.922 57.988 56.100 -0.056 0.000 0.914 74 R CB -0.362 29.943 30.300 0.008 0.000 0.845 74 R HN 0.545 nan 8.270 nan 0.000 0.431 75 K N 0.189 120.466 120.400 -0.206 0.000 2.107 75 K HA -0.161 4.159 4.320 -0.000 0.000 0.211 75 K C 1.796 178.334 176.600 -0.104 0.000 1.049 75 K CA 1.844 57.979 56.287 -0.254 0.000 0.927 75 K CB -0.246 31.941 32.500 -0.521 0.000 0.714 75 K HN 0.236 nan 8.250 nan 0.000 0.452 76 F N -1.141 118.731 119.950 -0.131 0.000 2.721 76 F HA 0.221 4.748 4.527 -0.000 0.000 0.301 76 F C 1.308 176.973 175.800 -0.226 0.000 1.096 76 F CA -0.267 57.647 58.000 -0.144 0.000 1.308 76 F CB 0.492 39.418 39.000 -0.123 0.000 1.086 76 F HN 0.234 nan 8.300 nan 0.000 0.587 77 G N 2.277 110.950 108.800 -0.211 0.000 2.416 77 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.301 77 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.301 77 G C -0.443 174.175 174.900 -0.470 0.000 0.985 77 G CA 0.376 45.170 45.100 -0.510 0.000 0.934 77 G HN 0.198 nan 8.290 nan 0.000 0.513 78 L N -0.709 120.288 121.223 -0.377 0.000 2.250 78 L HA 0.803 5.143 4.340 -0.000 0.000 0.252 78 L C 0.725 177.527 176.870 -0.114 0.000 1.054 78 L CA -0.367 54.369 54.840 -0.172 0.000 0.856 78 L CB 1.700 43.719 42.059 -0.067 0.000 1.443 78 L HN 0.331 nan 8.230 nan 0.000 0.427 79 S N -0.840 114.863 115.700 0.005 0.000 2.554 79 S HA 0.390 4.860 4.470 -0.000 0.000 0.278 79 S C 0.989 175.623 174.600 0.056 0.000 1.242 79 S CA -0.329 57.912 58.200 0.069 0.000 1.051 79 S CB 1.253 64.509 63.200 0.093 0.000 0.986 79 S HN 0.679 nan 8.310 nan 0.000 0.502 80 R N 2.133 122.680 120.500 0.078 0.000 2.159 80 R HA -0.242 4.098 4.340 -0.000 0.000 0.252 80 R C 1.411 177.739 176.300 0.046 0.000 1.144 80 R CA 2.376 58.516 56.100 0.066 0.000 0.961 80 R CB -1.052 29.289 30.300 0.069 0.000 0.877 80 R HN 0.757 nan 8.270 nan 0.000 0.444 81 I N 1.093 121.690 120.570 0.045 0.000 2.058 81 I HA -0.284 3.886 4.170 -0.000 0.000 0.235 81 I C 2.315 178.440 176.117 0.013 0.000 1.053 81 I CA 1.533 62.850 61.300 0.029 0.000 1.313 81 I CB -0.421 37.599 38.000 0.034 0.000 1.039 81 I HN 0.124 nan 8.210 nan 0.000 0.396 82 K N 0.778 121.185 120.400 0.012 0.000 2.089 82 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 82 K C 2.110 178.691 176.600 -0.031 0.000 1.048 82 K CA 1.222 57.505 56.287 -0.007 0.000 0.926 82 K CB -1.306 31.191 32.500 -0.004 0.000 0.714 82 K HN 0.218 nan 8.250 nan 0.000 0.448 83 V N 1.325 121.221 119.914 -0.029 0.000 2.317 83 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 83 V C 2.651 178.698 176.094 -0.078 0.000 1.065 83 V CA 2.038 64.297 62.300 -0.068 0.000 1.049 83 V CB -0.446 31.379 31.823 0.002 0.000 0.651 83 V HN 0.342 nan 8.190 nan 0.000 0.450 84 R N -0.352 120.129 120.500 -0.032 0.000 2.075 84 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 84 R C 2.448 178.725 176.300 -0.038 0.000 1.140 84 R CA 1.970 58.055 56.100 -0.026 0.000 0.928 84 R CB -0.336 29.962 30.300 -0.003 0.000 0.834 84 R HN 0.626 nan 8.270 nan 0.000 0.429 85 E N -0.030 120.152 120.200 -0.030 0.000 2.086 85 E HA -0.281 4.069 4.350 -0.000 0.000 0.200 85 E C 1.938 178.510 176.600 -0.046 0.000 1.012 85 E CA 1.549 57.931 56.400 -0.030 0.000 0.812 85 E CB -0.246 29.441 29.700 -0.022 0.000 0.743 85 E HN 0.439 nan 8.360 nan 0.000 0.453 86 A N 1.664 124.444 122.820 -0.066 0.000 1.877 86 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 86 A C 2.480 180.001 177.584 -0.104 0.000 1.186 86 A CA 1.792 53.776 52.037 -0.087 0.000 0.620 86 A CB -0.727 18.204 19.000 -0.116 0.000 0.822 86 A HN 0.299 nan 8.150 nan 0.000 0.443 87 A N -1.425 121.318 122.820 -0.129 0.000 2.084 87 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 87 A C 2.088 179.628 177.584 -0.073 0.000 1.161 87 A CA 2.058 54.018 52.037 -0.128 0.000 0.653 87 A CB -0.416 18.507 19.000 -0.128 0.000 0.802 87 A HN 0.449 nan 8.150 nan 0.000 0.457 88 M N -1.265 118.303 119.600 -0.054 0.000 2.429 88 M HA 0.098 4.578 4.480 -0.000 0.000 0.265 88 M C 1.984 178.264 176.300 -0.032 0.000 1.120 88 M CA 0.943 56.222 55.300 -0.034 0.000 1.173 88 M CB -1.032 31.554 32.600 -0.024 0.000 1.343 88 M HN 0.364 nan 8.290 nan 0.000 0.464 89 R N 0.161 120.639 120.500 -0.036 0.000 2.293 89 R HA 0.006 4.346 4.340 -0.000 0.000 0.219 89 R C 1.041 177.321 176.300 -0.033 0.000 1.091 89 R CA 0.873 56.955 56.100 -0.031 0.000 1.004 89 R CB -0.308 29.973 30.300 -0.031 0.000 0.865 89 R HN 0.641 nan 8.270 nan 0.000 0.469 90 G N 1.040 109.814 108.800 -0.043 0.000 2.132 90 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.234 90 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.234 90 G C 0.419 175.289 174.900 -0.049 0.000 0.989 90 G CA 0.269 45.343 45.100 -0.043 0.000 0.676 90 G HN 0.447 nan 8.290 nan 0.000 0.522 91 E N -0.571 119.593 120.200 -0.060 0.000 2.482 91 E HA 0.168 4.518 4.350 -0.000 0.000 0.196 91 E C 0.889 177.439 176.600 -0.083 0.000 1.047 91 E CA 0.299 56.662 56.400 -0.061 0.000 0.869 91 E CB 0.381 30.046 29.700 -0.058 0.000 0.836 91 E HN 0.645 nan 8.360 nan 0.000 0.520 92 I N 3.582 124.085 120.570 -0.112 0.000 2.339 92 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 92 I C -2.046 174.007 176.117 -0.106 0.000 0.994 92 I CA -2.351 58.855 61.300 -0.157 0.000 1.191 92 I CB 1.186 39.014 38.000 -0.288 0.000 1.343 92 I HN -0.181 nan 8.210 nan 0.000 0.458 93 P HA 0.105 nan 4.420 nan 0.000 0.274 93 P C 0.665 177.959 177.300 -0.009 0.000 1.237 93 P CA 0.017 63.100 63.100 -0.029 0.000 0.793 93 P CB 0.839 32.533 31.700 -0.011 0.000 0.977 94 G N 0.464 109.267 108.800 0.005 0.000 2.402 94 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.300 94 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.300 94 G C -0.276 174.647 174.900 0.038 0.000 0.987 94 G CA 0.495 45.609 45.100 0.024 0.000 0.881 94 G HN 0.598 nan 8.290 nan 0.000 0.512 95 L N -0.160 121.068 121.223 0.009 0.000 2.415 95 L HA 0.731 5.071 4.340 -0.000 0.000 0.268 95 L C -0.149 176.719 176.870 -0.004 0.000 0.984 95 L CA -0.814 54.033 54.840 0.012 0.000 0.853 95 L CB 1.035 43.054 42.059 -0.066 0.000 1.215 95 L HN 0.424 nan 8.230 nan 0.000 0.419 96 K N 2.344 122.757 120.400 0.022 0.000 2.372 96 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 96 K C -0.804 175.820 176.600 0.039 0.000 1.055 96 K CA -1.127 55.172 56.287 0.019 0.000 0.879 96 K CB 1.055 33.566 32.500 0.019 0.000 1.384 96 K HN 0.005 nan 8.250 nan 0.000 0.465 97 K N 0.862 121.286 120.400 0.039 0.000 2.491 97 K HA 0.038 4.358 4.320 -0.000 0.000 0.279 97 K C -0.505 176.145 176.600 0.084 0.000 1.026 97 K CA 0.352 56.673 56.287 0.056 0.000 1.070 97 K CB 0.505 33.032 32.500 0.045 0.000 0.887 97 K HN 0.713 nan 8.250 nan 0.000 0.481 98 A N 3.068 125.959 122.820 0.119 0.000 2.316 98 A HA 0.241 4.561 4.320 -0.000 0.000 0.311 98 A C 0.062 177.792 177.584 0.244 0.000 1.339 98 A CA -0.407 51.741 52.037 0.185 0.000 0.960 98 A CB -0.088 19.031 19.000 0.199 0.000 1.152 98 A HN 0.556 nan 8.150 nan 0.000 0.547 99 S N 1.823 117.650 115.700 0.212 0.000 2.062 99 S HA 0.411 4.881 4.470 -0.000 0.000 0.163 99 S C -0.416 174.283 174.600 0.165 0.000 1.612 99 S CA -0.765 57.518 58.200 0.139 0.000 1.251 99 S CB -0.680 62.558 63.200 0.062 0.000 1.174 99 S HN 0.923 nan 8.310 nan 0.000 0.428 100 W N 0.000 121.305 121.300 0.008 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.349 57.345 0.006 0.000 1.226 100 W CB 0.000 29.464 29.460 0.007 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535