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 2v07_1_A DATA FIRST_RESID 4 DATA SEQUENCE DIQRGATLFN RACIACHDTG GNIIQPGATL FTKDLERNGV DTEEEIYRQT DATA SEQUENCE YFGKGRMPGF GEKcTPRGQc TFGPRLQDEE IKLLAEFVKF QADQGWPTV 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.268 176.300 -0.054 0.000 2.045 4 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 4 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 5 I N 2.799 123.327 120.570 -0.070 0.000 2.286 5 I HA -0.237 3.930 4.170 -0.005 0.000 0.248 5 I C 2.793 178.913 176.117 0.004 0.000 1.115 5 I CA 2.029 63.325 61.300 -0.007 0.000 1.392 5 I CB -1.238 36.713 38.000 -0.081 0.000 1.065 5 I HN 0.672 nan 8.210 nan 0.000 0.418 6 Q N 0.777 120.563 119.800 -0.022 0.000 2.096 6 Q HA -0.255 4.083 4.340 -0.005 0.000 0.204 6 Q C 2.404 178.361 176.000 -0.070 0.000 0.982 6 Q CA 2.067 57.852 55.803 -0.029 0.000 0.850 6 Q CB -1.025 27.700 28.738 -0.021 0.000 0.901 6 Q HN 0.523 nan 8.270 nan 0.000 0.422 7 R N -0.647 119.809 120.500 -0.073 0.000 2.090 7 R HA -0.013 4.324 4.340 -0.005 0.000 0.228 7 R C 2.598 178.810 176.300 -0.146 0.000 1.110 7 R CA 1.293 57.343 56.100 -0.085 0.000 0.973 7 R CB -0.623 29.643 30.300 -0.057 0.000 0.869 7 R HN 0.545 nan 8.270 nan 0.000 0.440 8 G N -0.117 108.567 108.800 -0.194 0.000 2.408 8 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.217 8 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.217 8 G C 1.475 175.847 174.900 -0.880 0.000 1.150 8 G CA 0.649 45.525 45.100 -0.372 0.000 0.776 8 G HN 0.446 nan 8.290 nan 0.000 0.542 9 A N 0.493 122.800 122.820 -0.855 0.000 1.902 9 A HA -0.019 4.299 4.320 -0.005 0.000 0.217 9 A C 2.535 179.954 177.584 -0.274 0.000 1.181 9 A CA 2.458 54.066 52.037 -0.716 0.000 0.623 9 A CB -0.991 17.903 19.000 -0.177 0.000 0.818 9 A HN 0.286 nan 8.150 nan 0.000 0.443 10 T N 0.057 114.505 114.554 -0.177 0.000 2.708 10 T HA -0.144 4.203 4.350 -0.005 0.000 0.266 10 T C 1.826 176.476 174.700 -0.084 0.000 1.037 10 T CA 1.583 63.630 62.100 -0.088 0.000 1.146 10 T CB -0.351 68.476 68.868 -0.067 0.000 0.865 10 T HN 0.280 nan 8.240 nan 0.000 0.435 11 L N 0.453 121.605 121.223 -0.118 0.000 2.056 11 L HA 0.155 4.492 4.340 -0.005 0.000 0.207 11 L C 1.997 178.818 176.870 -0.083 0.000 1.078 11 L CA 1.438 56.219 54.840 -0.098 0.000 0.749 11 L CB -0.853 41.145 42.059 -0.101 0.000 0.901 11 L HN 0.248 nan 8.230 nan 0.000 0.433 12 F N 0.409 120.208 119.950 -0.251 0.000 2.134 12 F HA -0.253 4.270 4.527 -0.006 0.000 0.299 12 F C 2.364 178.121 175.800 -0.071 0.000 1.097 12 F CA 1.911 59.819 58.000 -0.153 0.000 1.264 12 F CB -0.334 38.560 39.000 -0.176 0.000 1.001 12 F HN 0.364 nan 8.300 nan 0.000 0.479 13 N N 0.533 119.298 118.700 0.109 0.000 2.166 13 N HA -0.238 4.499 4.740 -0.005 0.000 0.186 13 N C 1.904 177.383 175.510 -0.050 0.000 1.019 13 N CA 1.824 54.920 53.050 0.076 0.000 0.856 13 N CB -0.251 38.299 38.487 0.105 0.000 0.993 13 N HN 0.493 nan 8.380 nan 0.000 0.426 14 R N -1.270 119.185 120.500 -0.075 0.000 2.189 14 R HA 0.316 4.653 4.340 -0.005 0.000 0.203 14 R C 1.565 177.793 176.300 -0.120 0.000 1.012 14 R CA 0.964 57.016 56.100 -0.079 0.000 1.015 14 R CB -0.070 30.197 30.300 -0.055 0.000 0.938 14 R HN 0.155 nan 8.270 nan 0.000 0.472 15 A N -0.090 122.614 122.820 -0.193 0.000 2.252 15 A HA 0.235 4.552 4.320 -0.005 0.000 0.213 15 A C 1.457 178.836 177.584 -0.341 0.000 1.188 15 A CA 0.162 52.052 52.037 -0.245 0.000 0.863 15 A CB 0.275 19.084 19.000 -0.320 0.000 0.893 15 A HN 0.481 nan 8.150 nan 0.000 0.495 16 C N -2.786 116.237 119.300 -0.461 0.000 3.484 16 C HA 0.294 4.751 4.460 -0.005 0.000 0.543 16 C C 2.567 177.222 174.990 -0.558 0.000 1.395 16 C CA 0.312 58.978 59.018 -0.586 0.000 2.412 16 C CB -0.081 27.036 27.740 -1.039 0.000 3.532 16 C HN 0.538 nan 8.230 nan 0.000 0.584 17 I N 1.391 121.629 120.570 -0.554 0.000 2.394 17 I HA 0.184 4.352 4.170 -0.005 0.000 0.251 17 I C 2.573 178.616 176.117 -0.123 0.000 1.136 17 I CA 2.385 63.529 61.300 -0.261 0.000 1.425 17 I CB -1.424 36.551 38.000 -0.041 0.000 1.079 17 I HN 0.417 nan 8.210 nan 0.000 0.425 18 A N -0.981 121.763 122.820 -0.127 0.000 1.978 18 A HA -0.212 4.106 4.320 -0.005 0.000 0.220 18 A C 2.469 179.984 177.584 -0.114 0.000 1.170 18 A CA 2.020 54.005 52.037 -0.087 0.000 0.636 18 A CB -1.115 17.844 19.000 -0.068 0.000 0.810 18 A HN 0.751 nan 8.150 nan 0.000 0.448 19 C N -2.006 117.182 119.300 -0.187 0.000 2.518 19 C HA 0.155 4.612 4.460 -0.005 0.000 0.283 19 C C 1.180 175.945 174.990 -0.375 0.000 1.351 19 C CA -0.034 58.805 59.018 -0.299 0.000 1.745 19 C CB -0.849 26.648 27.740 -0.406 0.000 2.107 19 C HN 0.608 nan 8.230 nan 0.000 0.502 20 H N 1.843 120.845 119.070 -0.113 0.000 2.452 20 H HA 0.165 4.718 4.556 -0.005 0.000 0.240 20 H C -0.583 174.699 175.328 -0.077 0.000 1.498 20 H CA -0.340 55.651 56.048 -0.096 0.000 1.142 20 H CB -0.528 29.203 29.762 -0.051 0.000 1.599 20 H HN 0.598 nan 8.280 nan 0.000 0.527 21 D N 0.424 120.826 120.400 0.005 0.000 2.412 21 D HA -0.067 4.570 4.640 -0.005 0.000 0.257 21 D C 0.864 177.153 176.300 -0.018 0.000 1.217 21 D CA 0.086 54.101 54.000 0.024 0.000 0.897 21 D CB 0.318 41.125 40.800 0.012 0.000 1.132 21 D HN 0.419 nan 8.370 nan 0.000 0.493 22 T N -0.452 114.116 114.554 0.023 0.000 3.897 22 T HA -0.176 4.171 4.350 -0.005 0.000 0.353 22 T C 1.203 175.583 174.700 -0.534 0.000 0.758 22 T CA 1.349 63.422 62.100 -0.045 0.000 1.883 22 T CB -2.310 66.597 68.868 0.065 0.000 1.849 22 T HN 1.983 nan 8.240 nan 0.000 0.791 23 G N -1.823 106.347 108.800 -1.050 0.000 2.175 23 G HA2 0.148 4.105 3.960 -0.005 0.000 0.244 23 G HA3 0.148 4.105 3.960 -0.005 0.000 0.244 23 G C 0.807 175.111 174.900 -0.994 0.000 0.982 23 G CA 0.488 44.338 45.100 -2.083 0.000 0.641 23 G HN 1.797 nan 8.290 nan 0.000 0.527 24 G N -0.613 107.984 108.800 -0.338 0.000 2.630 24 G HA2 0.533 4.490 3.960 -0.005 0.000 0.223 24 G HA3 0.533 4.490 3.960 -0.005 0.000 0.223 24 G C -0.173 174.783 174.900 0.094 0.000 1.434 24 G CA 0.283 45.378 45.100 -0.008 0.000 1.057 24 G HN 0.869 nan 8.290 nan 0.000 0.570 25 N N -0.580 118.160 118.700 0.067 0.000 2.752 25 N HA 0.042 4.779 4.740 -0.005 0.000 0.268 25 N C 0.534 176.027 175.510 -0.029 0.000 1.190 25 N CA -0.503 52.553 53.050 0.010 0.000 0.897 25 N CB 1.424 39.965 38.487 0.091 0.000 1.515 25 N HN 0.496 nan 8.380 nan 0.000 0.567 26 I N 0.564 121.086 120.570 -0.080 0.000 3.428 26 I HA 0.125 4.293 4.170 -0.005 0.000 0.286 26 I C 0.308 176.397 176.117 -0.046 0.000 1.287 26 I CA 0.419 61.688 61.300 -0.051 0.000 1.396 26 I CB 0.090 38.056 38.000 -0.056 0.000 1.062 26 I HN 0.269 nan 8.210 nan 0.000 0.471 27 I N 0.385 120.919 120.570 -0.059 0.000 2.947 27 I HA 0.140 4.308 4.170 -0.005 0.000 0.263 27 I C 0.875 176.982 176.117 -0.017 0.000 1.130 27 I CA 0.739 62.014 61.300 -0.042 0.000 1.448 27 I CB -0.613 37.352 38.000 -0.058 0.000 1.222 27 I HN 0.336 nan 8.210 nan 0.000 0.453 28 Q N 1.973 121.768 119.800 -0.007 0.000 2.490 28 Q HA 0.397 4.735 4.340 -0.005 0.000 0.255 28 Q C -2.600 173.418 176.000 0.030 0.000 0.997 28 Q CA -1.767 54.045 55.803 0.015 0.000 0.709 28 Q CB 1.976 30.730 28.738 0.028 0.000 1.255 28 Q HN -0.027 nan 8.270 nan 0.000 0.486 29 P HA 0.174 nan 4.420 nan 0.000 0.267 29 P C 0.559 177.882 177.300 0.038 0.000 1.200 29 P CA 0.988 64.106 63.100 0.030 0.000 0.772 29 P CB 0.954 32.665 31.700 0.018 0.000 0.855 30 G N 1.508 110.336 108.800 0.047 0.000 2.225 30 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.254 30 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.254 30 G C 0.518 175.461 174.900 0.071 0.000 0.988 30 G CA 0.134 45.264 45.100 0.051 0.000 0.625 30 G HN 0.842 nan 8.290 nan 0.000 0.527 31 A N 0.856 123.728 122.820 0.086 0.000 3.041 31 A HA 0.697 5.014 4.320 -0.005 0.000 0.307 31 A C 0.926 178.596 177.584 0.143 0.000 1.116 31 A CA 1.234 53.336 52.037 0.107 0.000 1.001 31 A CB -0.351 18.711 19.000 0.104 0.000 1.112 31 A HN 1.564 nan 8.150 nan 0.000 0.556 32 T N -2.285 112.356 114.554 0.145 0.000 2.732 32 T HA 0.432 4.779 4.350 -0.005 0.000 0.287 32 T C 0.852 175.593 174.700 0.068 0.000 0.993 32 T CA -0.387 61.804 62.100 0.150 0.000 0.966 32 T CB 0.351 69.383 68.868 0.273 0.000 1.047 32 T HN 0.197 nan 8.240 nan 0.000 0.527 33 L N -0.362 120.797 121.223 -0.107 0.000 2.611 33 L HA 0.331 4.668 4.340 -0.005 0.000 0.229 33 L C -0.062 176.835 176.870 0.046 0.000 1.137 33 L CA -0.405 54.377 54.840 -0.097 0.000 0.901 33 L CB -0.564 41.371 42.059 -0.205 0.000 1.098 33 L HN 0.481 nan 8.230 nan 0.000 0.456 34 F N 0.234 120.227 119.950 0.071 0.000 2.459 34 F HA 0.036 4.561 4.527 -0.003 0.000 0.346 34 F C 2.041 177.916 175.800 0.125 0.000 1.128 34 F CA 0.294 58.393 58.000 0.164 0.000 1.268 34 F CB 0.603 39.650 39.000 0.078 0.000 1.161 34 F HN -0.143 nan 8.300 nan 0.000 0.583 35 T N 0.925 115.666 114.554 0.311 0.000 2.653 35 T HA -0.283 4.064 4.350 -0.005 0.000 0.268 35 T C 2.106 176.885 174.700 0.132 0.000 1.035 35 T CA 1.864 64.062 62.100 0.163 0.000 1.154 35 T CB -0.200 68.732 68.868 0.107 0.000 0.862 35 T HN 0.521 nan 8.240 nan 0.000 0.441 36 K N 0.413 120.893 120.400 0.134 0.000 2.063 36 K HA -0.163 4.155 4.320 -0.005 0.000 0.208 36 K C 1.882 178.533 176.600 0.085 0.000 1.048 36 K CA 1.692 58.028 56.287 0.082 0.000 0.928 36 K CB -0.051 32.478 32.500 0.048 0.000 0.713 36 K HN 0.194 nan 8.250 nan 0.000 0.442 37 D N 0.503 120.974 120.400 0.119 0.000 2.123 37 D HA -0.093 4.544 4.640 -0.005 0.000 0.200 37 D C 1.940 178.296 176.300 0.094 0.000 0.976 37 D CA 0.793 54.855 54.000 0.104 0.000 0.831 37 D CB -0.081 40.797 40.800 0.131 0.000 0.974 37 D HN 0.172 nan 8.370 nan 0.000 0.469 38 L N 0.854 122.140 121.223 0.106 0.000 2.042 38 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 38 L C 2.326 179.239 176.870 0.071 0.000 1.076 38 L CA 1.291 56.184 54.840 0.087 0.000 0.749 38 L CB -0.370 41.744 42.059 0.091 0.000 0.893 38 L HN 0.042 nan 8.230 nan 0.000 0.432 39 E N -0.325 119.915 120.200 0.067 0.000 2.077 39 E HA -0.241 4.106 4.350 -0.005 0.000 0.193 39 E C 2.335 178.963 176.600 0.045 0.000 0.989 39 E CA 0.925 57.355 56.400 0.051 0.000 0.800 39 E CB -0.067 29.660 29.700 0.045 0.000 0.746 39 E HN 0.309 nan 8.360 nan 0.000 0.452 40 R N 0.644 121.172 120.500 0.048 0.000 2.148 40 R HA -0.050 4.287 4.340 -0.005 0.000 0.227 40 R C 1.149 177.474 176.300 0.042 0.000 1.103 40 R CA 0.907 57.031 56.100 0.040 0.000 0.983 40 R CB 0.153 30.476 30.300 0.039 0.000 0.874 40 R HN 0.080 nan 8.270 nan 0.000 0.451 41 N N -0.482 118.248 118.700 0.050 0.000 2.322 41 N HA 0.049 4.786 4.740 -0.005 0.000 0.194 41 N C 0.418 175.958 175.510 0.051 0.000 1.126 41 N CA 0.940 54.021 53.050 0.051 0.000 0.845 41 N CB 1.192 39.716 38.487 0.061 0.000 0.976 41 N HN 0.382 nan 8.380 nan 0.000 0.475 42 G N 0.721 109.549 108.800 0.047 0.000 2.176 42 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.252 42 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.252 42 G C 0.413 175.344 174.900 0.053 0.000 1.024 42 G CA 0.667 45.794 45.100 0.045 0.000 0.755 42 G HN 0.463 nan 8.290 nan 0.000 0.507 43 V N -3.199 116.751 119.914 0.060 0.000 3.070 43 V HA 0.499 4.616 4.120 -0.005 0.000 0.355 43 V C 0.392 176.528 176.094 0.069 0.000 1.400 43 V CA 0.535 62.877 62.300 0.070 0.000 1.170 43 V CB 1.023 32.895 31.823 0.081 0.000 1.169 43 V HN 0.111 nan 8.190 nan 0.000 0.554 44 D N 3.336 123.771 120.400 0.058 0.000 3.008 44 D HA 0.290 4.927 4.640 -0.005 0.000 0.242 44 D C 0.617 176.943 176.300 0.044 0.000 1.222 44 D CA 0.941 54.973 54.000 0.052 0.000 0.883 44 D CB -0.225 40.603 40.800 0.046 0.000 1.110 44 D HN 0.846 nan 8.370 nan 0.000 0.455 45 T N -3.531 111.055 114.554 0.054 0.000 2.900 45 T HA 0.224 4.572 4.350 -0.005 0.000 0.303 45 T C 0.900 175.641 174.700 0.069 0.000 1.142 45 T CA -0.827 61.303 62.100 0.050 0.000 1.007 45 T CB 1.876 70.770 68.868 0.044 0.000 1.156 45 T HN -0.130 nan 8.240 nan 0.000 0.490 46 E N 1.188 121.426 120.200 0.063 0.000 2.118 46 E HA -0.238 4.109 4.350 -0.005 0.000 0.195 46 E C 1.660 178.333 176.600 0.121 0.000 0.992 46 E CA 2.190 58.643 56.400 0.089 0.000 0.804 46 E CB -0.017 29.722 29.700 0.066 0.000 0.741 46 E HN 0.929 nan 8.360 nan 0.000 0.458 47 E N -0.110 120.139 120.200 0.082 0.000 2.106 47 E HA -0.172 4.176 4.350 -0.005 0.000 0.192 47 E C 1.792 178.481 176.600 0.148 0.000 0.984 47 E CA 0.823 57.273 56.400 0.083 0.000 0.806 47 E CB -0.238 29.480 29.700 0.030 0.000 0.750 47 E HN 0.192 nan 8.360 nan 0.000 0.458 48 E N 0.930 121.205 120.200 0.125 0.000 2.112 48 E HA -0.047 4.300 4.350 -0.005 0.000 0.190 48 E C 2.314 179.011 176.600 0.161 0.000 0.979 48 E CA 0.604 57.084 56.400 0.134 0.000 0.814 48 E CB -0.091 29.667 29.700 0.097 0.000 0.762 48 E HN 0.410 nan 8.360 nan 0.000 0.460 49 I N 0.453 121.115 120.570 0.154 0.000 2.226 49 I HA -0.299 3.868 4.170 -0.005 0.000 0.245 49 I C 2.513 178.745 176.117 0.192 0.000 1.100 49 I CA 1.193 62.585 61.300 0.153 0.000 1.374 49 I CB -0.359 37.721 38.000 0.133 0.000 1.057 49 I HN 0.078 nan 8.210 nan 0.000 0.413 50 Y N 1.478 121.842 120.300 0.106 0.000 2.145 50 Y HA -0.279 4.267 4.550 -0.006 0.000 0.286 50 Y C 2.847 178.846 175.900 0.164 0.000 1.145 50 Y CA 1.550 59.722 58.100 0.120 0.000 1.148 50 Y CB -0.127 38.388 38.460 0.092 0.000 0.981 50 Y HN -0.057 nan 8.280 nan 0.000 0.507 51 R N 0.772 121.522 120.500 0.417 0.000 2.081 51 R HA -0.231 4.106 4.340 -0.005 0.000 0.235 51 R C 2.295 178.810 176.300 0.359 0.000 1.131 51 R CA 2.186 58.539 56.100 0.422 0.000 0.960 51 R CB -0.578 29.934 30.300 0.353 0.000 0.856 51 R HN 0.568 nan 8.270 nan 0.000 0.436 52 Q N -0.577 119.372 119.800 0.248 0.000 2.119 52 Q HA -0.085 4.252 4.340 -0.005 0.000 0.201 52 Q C 1.573 177.683 176.000 0.183 0.000 0.972 52 Q CA 2.028 57.959 55.803 0.213 0.000 0.847 52 Q CB 0.099 28.934 28.738 0.162 0.000 0.903 52 Q HN 0.284 nan 8.270 nan 0.000 0.433 53 T N -0.318 114.312 114.554 0.125 0.000 2.821 53 T HA -0.170 4.177 4.350 -0.005 0.000 0.267 53 T C 1.206 175.942 174.700 0.059 0.000 1.046 53 T CA 1.286 63.442 62.100 0.093 0.000 1.139 53 T CB -0.382 68.470 68.868 -0.027 0.000 0.871 53 T HN 0.422 nan 8.240 nan 0.000 0.454 54 Y N 0.245 120.422 120.300 -0.205 0.000 2.184 54 Y HA -0.020 4.527 4.550 -0.006 0.000 0.290 54 Y C 1.579 177.220 175.900 -0.432 0.000 1.129 54 Y CA 1.392 59.236 58.100 -0.428 0.000 1.144 54 Y CB -0.006 38.044 38.460 -0.683 0.000 0.995 54 Y HN 0.161 nan 8.280 nan 0.000 0.513 55 F N -0.287 119.815 119.950 0.253 0.000 2.717 55 F HA 0.371 4.896 4.527 -0.003 0.000 0.295 55 F C 1.263 177.094 175.800 0.052 0.000 1.117 55 F CA 0.644 58.740 58.000 0.160 0.000 1.361 55 F CB 0.001 39.104 39.000 0.173 0.000 1.112 55 F HN 0.128 nan 8.300 nan 0.000 0.594 56 G N 1.321 110.245 108.800 0.206 0.000 2.796 56 G HA2 -0.143 3.815 3.960 -0.005 0.000 0.571 56 G HA3 -0.143 3.815 3.960 -0.005 0.000 0.571 56 G C -0.718 174.255 174.900 0.122 0.000 1.370 56 G CA -0.388 44.782 45.100 0.117 0.000 0.856 56 G HN 0.374 nan 8.290 nan 0.000 0.538 57 K N -0.296 120.152 120.400 0.080 0.000 2.579 57 K HA 0.563 4.880 4.320 -0.005 0.000 0.257 57 K C 0.972 177.600 176.600 0.046 0.000 0.950 57 K CA 0.563 56.891 56.287 0.068 0.000 0.862 57 K CB 0.815 33.365 32.500 0.083 0.000 1.317 57 K HN 2.681 nan 8.250 nan 0.000 0.436 58 G N 3.593 112.411 108.800 0.030 0.000 2.651 58 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.315 58 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.315 58 G C 0.400 175.303 174.900 0.005 0.000 1.258 58 G CA 0.532 45.643 45.100 0.019 0.000 1.002 58 G HN 0.708 nan 8.290 nan 0.000 0.551 59 R N -0.154 120.350 120.500 0.007 0.000 2.310 59 R HA 0.250 4.587 4.340 -0.005 0.000 0.202 59 R C 1.172 177.468 176.300 -0.007 0.000 0.933 59 R CA 0.323 56.418 56.100 -0.009 0.000 1.054 59 R CB 0.033 30.328 30.300 -0.009 0.000 0.985 59 R HN 0.407 nan 8.270 nan 0.000 0.489 60 M N 2.257 121.872 119.600 0.025 0.000 2.156 60 M HA 0.252 4.730 4.480 -0.005 0.000 0.345 60 M C -2.504 173.801 176.300 0.008 0.000 1.398 60 M CA -3.112 52.227 55.300 0.066 0.000 1.148 60 M CB 0.728 33.406 32.600 0.128 0.000 1.663 60 M HN -0.251 nan 8.290 nan 0.000 0.464 61 P HA 0.304 nan 4.420 nan 0.000 0.272 61 P C -0.188 176.926 177.300 -0.309 0.000 1.223 61 P CA -0.227 62.699 63.100 -0.291 0.000 0.784 61 P CB 0.514 31.888 31.700 -0.542 0.000 0.923 62 G N 0.604 109.211 108.800 -0.321 0.000 2.415 62 G HA2 0.335 4.292 3.960 -0.005 0.000 0.269 62 G HA3 0.335 4.292 3.960 -0.005 0.000 0.269 62 G C -0.418 174.170 174.900 -0.521 0.000 1.209 62 G CA -0.336 44.617 45.100 -0.246 0.000 0.835 62 G HN 0.390 nan 8.290 nan 0.000 0.534 63 F N 1.050 120.819 119.950 -0.301 0.000 2.706 63 F HA 0.282 4.807 4.527 -0.004 0.000 0.308 63 F C 1.895 177.384 175.800 -0.519 0.000 1.095 63 F CA -0.177 57.626 58.000 -0.328 0.000 1.244 63 F CB 0.590 39.440 39.000 -0.250 0.000 1.063 63 F HN 0.572 nan 8.300 nan 0.000 0.582 64 G N 0.207 108.532 108.800 -0.793 0.000 2.527 64 G HA2 0.057 4.014 3.960 -0.005 0.000 0.248 64 G HA3 0.057 4.014 3.960 -0.005 0.000 0.248 64 G C 0.833 175.212 174.900 -0.868 0.000 1.231 64 G CA -0.251 43.879 45.100 -1.618 0.000 0.838 64 G HN 0.053 nan 8.290 nan 0.000 0.570 65 E N 0.839 120.720 120.200 -0.532 0.000 2.110 65 E HA -0.106 4.241 4.350 -0.005 0.000 0.193 65 E C 1.730 178.289 176.600 -0.069 0.000 0.988 65 E CA 1.101 57.402 56.400 -0.166 0.000 0.804 65 E CB 0.094 29.782 29.700 -0.021 0.000 0.745 65 E HN 0.588 nan 8.360 nan 0.000 0.458 66 K N 0.187 120.615 120.400 0.047 0.000 2.437 66 K HA 0.115 4.432 4.320 -0.005 0.000 0.205 66 K C 0.444 177.172 176.600 0.213 0.000 1.026 66 K CA -0.315 56.078 56.287 0.177 0.000 1.153 66 K CB 0.188 32.862 32.500 0.290 0.000 0.863 66 K HN -0.013 nan 8.250 nan 0.000 0.502 67 c N 1.581 120.176 118.600 -0.009 0.000 2.611 67 c HA 0.190 4.758 4.570 -0.005 0.000 0.416 67 c C 0.521 174.670 174.090 0.098 0.000 1.366 67 c CA 0.829 57.192 56.329 0.055 0.000 1.761 67 c CB -0.471 41.929 42.510 -0.184 0.000 2.619 67 c HN 0.451 nan 8.230 nan 0.000 0.606 68 T N 6.886 121.544 114.554 0.173 0.000 2.957 68 T HA 0.565 4.912 4.350 -0.005 0.000 0.336 68 T C -2.915 171.842 174.700 0.095 0.000 1.462 68 T CA -0.542 61.622 62.100 0.107 0.000 1.073 68 T CB 1.702 70.641 68.868 0.118 0.000 1.319 68 T HN 0.716 nan 8.240 nan 0.000 0.485 69 P HA 0.329 nan 4.420 nan 0.000 0.274 69 P C 0.693 177.998 177.300 0.008 0.000 1.246 69 P CA -0.504 62.616 63.100 0.034 0.000 0.795 69 P CB 0.880 32.597 31.700 0.029 0.000 1.006 70 R N 1.241 121.751 120.500 0.017 0.000 2.140 70 R HA -0.190 4.147 4.340 -0.005 0.000 0.250 70 R C 2.239 178.506 176.300 -0.055 0.000 1.150 70 R CA 2.515 58.620 56.100 0.008 0.000 0.966 70 R CB -1.364 28.987 30.300 0.085 0.000 0.869 70 R HN 0.724 nan 8.270 nan 0.000 0.445 71 G N 0.016 108.812 108.800 -0.006 0.000 2.448 71 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.219 71 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.219 71 G C 1.166 175.968 174.900 -0.162 0.000 1.127 71 G CA 0.790 45.868 45.100 -0.037 0.000 0.766 71 G HN 0.685 nan 8.290 nan 0.000 0.552 72 Q N -0.835 118.886 119.800 -0.132 0.000 2.360 72 Q HA 0.215 4.552 4.340 -0.005 0.000 0.202 72 Q C 0.379 176.245 176.000 -0.223 0.000 0.915 72 Q CA 0.050 55.773 55.803 -0.133 0.000 0.943 72 Q CB -0.107 28.607 28.738 -0.041 0.000 1.064 72 Q HN 0.344 nan 8.270 nan 0.000 0.511 73 c N 0.412 118.814 118.600 -0.330 0.000 2.486 73 c HA 0.526 5.093 4.570 -0.005 0.000 0.348 73 c C 0.550 174.257 174.090 -0.637 0.000 1.203 73 c CA -0.878 55.197 56.329 -0.422 0.000 1.911 73 c CB 1.370 43.694 42.510 -0.309 0.000 2.340 73 c HN 0.405 nan 8.230 nan 0.000 0.511 74 T N 0.154 114.289 114.554 -0.699 0.000 2.946 74 T HA 0.027 4.375 4.350 -0.005 0.000 0.312 74 T C 0.334 174.756 174.700 -0.463 0.000 1.066 74 T CA 0.551 62.260 62.100 -0.651 0.000 1.138 74 T CB -0.075 68.358 68.868 -0.725 0.000 1.014 74 T HN 0.463 nan 8.240 nan 0.000 0.544 75 F N 3.241 123.099 119.950 -0.153 0.000 2.789 75 F HA 0.301 4.825 4.527 -0.005 0.000 0.300 75 F C 1.891 177.647 175.800 -0.072 0.000 1.132 75 F CA -0.148 57.795 58.000 -0.096 0.000 1.404 75 F CB -0.645 38.313 39.000 -0.070 0.000 1.114 75 F HN 0.689 nan 8.300 nan 0.000 0.584 76 G N 0.205 109.040 108.800 0.059 0.000 2.535 76 G HA2 0.360 4.318 3.960 -0.005 0.000 0.282 76 G HA3 0.360 4.318 3.960 -0.005 0.000 0.282 76 G C -2.397 172.517 174.900 0.023 0.000 1.350 76 G CA -1.002 44.126 45.100 0.047 0.000 1.039 76 G HN -0.100 nan 8.290 nan 0.000 0.509 77 P HA 0.227 nan 4.420 nan 0.000 0.271 77 P C -0.169 177.144 177.300 0.022 0.000 1.216 77 P CA -0.375 62.737 63.100 0.019 0.000 0.776 77 P CB 0.549 32.261 31.700 0.020 0.000 0.881 78 R N 1.753 122.245 120.500 -0.014 0.000 2.679 78 R HA 0.321 4.659 4.340 -0.005 0.000 0.269 78 R C 0.196 176.490 176.300 -0.010 0.000 1.076 78 R CA -0.473 55.606 56.100 -0.034 0.000 1.160 78 R CB -0.208 30.032 30.300 -0.099 0.000 1.054 78 R HN 0.514 nan 8.270 nan 0.000 0.507 79 L N 2.459 123.671 121.223 -0.017 0.000 2.334 79 L HA 0.191 4.528 4.340 -0.005 0.000 0.277 79 L C 0.819 177.655 176.870 -0.057 0.000 1.075 79 L CA -0.731 54.085 54.840 -0.040 0.000 0.804 79 L CB 0.912 42.927 42.059 -0.072 0.000 1.174 79 L HN 0.208 nan 8.230 nan 0.000 0.438 80 Q N 1.139 120.928 119.800 -0.020 0.000 2.421 80 Q HA -0.021 4.316 4.340 -0.005 0.000 0.255 80 Q C 0.359 176.390 176.000 0.052 0.000 1.013 80 Q CA -0.077 55.735 55.803 0.016 0.000 0.895 80 Q CB 0.682 29.435 28.738 0.025 0.000 1.271 80 Q HN 0.509 nan 8.270 nan 0.000 0.460 81 D N 1.332 121.807 120.400 0.125 0.000 2.149 81 D HA -0.226 4.412 4.640 -0.005 0.000 0.194 81 D C 1.539 177.966 176.300 0.212 0.000 1.001 81 D CA 1.741 55.885 54.000 0.239 0.000 0.849 81 D CB 0.142 41.092 40.800 0.251 0.000 0.939 81 D HN 0.700 nan 8.370 nan 0.000 0.449 82 E N 0.366 120.640 120.200 0.124 0.000 2.153 82 E HA -0.176 4.171 4.350 -0.005 0.000 0.194 82 E C 1.720 178.369 176.600 0.082 0.000 0.988 82 E CA 0.973 57.431 56.400 0.098 0.000 0.811 82 E CB 0.110 29.843 29.700 0.056 0.000 0.746 82 E HN 0.334 nan 8.360 nan 0.000 0.466 83 E N 0.087 120.317 120.200 0.050 0.000 2.072 83 E HA -0.155 4.193 4.350 -0.005 0.000 0.191 83 E C 2.124 178.732 176.600 0.014 0.000 0.985 83 E CA 1.166 57.573 56.400 0.012 0.000 0.801 83 E CB -0.036 29.650 29.700 -0.024 0.000 0.750 83 E HN 0.398 nan 8.360 nan 0.000 0.452 84 I N 1.158 121.736 120.570 0.014 0.000 2.353 84 I HA -0.236 3.931 4.170 -0.005 0.000 0.248 84 I C 2.574 178.768 176.117 0.128 0.000 1.119 84 I CA 0.911 62.172 61.300 -0.064 0.000 1.417 84 I CB -0.185 37.617 38.000 -0.330 0.000 1.078 84 I HN 0.028 nan 8.210 nan 0.000 0.421 85 K N 1.295 121.892 120.400 0.328 0.000 2.032 85 K HA -0.244 4.074 4.320 -0.005 0.000 0.209 85 K C 2.255 178.968 176.600 0.187 0.000 1.048 85 K CA 1.572 58.065 56.287 0.342 0.000 0.927 85 K CB -0.170 32.468 32.500 0.229 0.000 0.712 85 K HN 0.097 nan 8.250 nan 0.000 0.441 86 L N 1.644 122.940 121.223 0.122 0.000 2.012 86 L HA -0.175 4.162 4.340 -0.005 0.000 0.210 86 L C 2.049 178.998 176.870 0.131 0.000 1.073 86 L CA 1.575 56.468 54.840 0.089 0.000 0.748 86 L CB -0.389 41.693 42.059 0.039 0.000 0.891 86 L HN 0.257 nan 8.230 nan 0.000 0.431 87 L N -0.952 120.344 121.223 0.121 0.000 2.046 87 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 87 L C 2.644 179.654 176.870 0.233 0.000 1.077 87 L CA 1.233 56.181 54.840 0.181 0.000 0.747 87 L CB -0.828 41.283 42.059 0.087 0.000 0.896 87 L HN 0.390 nan 8.230 nan 0.000 0.432 88 A N -0.165 122.769 122.820 0.190 0.000 1.902 88 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 88 A C 2.141 179.818 177.584 0.155 0.000 1.181 88 A CA 1.634 53.785 52.037 0.190 0.000 0.623 88 A CB -0.439 18.715 19.000 0.258 0.000 0.818 88 A HN 0.447 nan 8.150 nan 0.000 0.443 89 E N -1.355 118.933 120.200 0.147 0.000 2.085 89 E HA -0.201 4.147 4.350 -0.005 0.000 0.194 89 E C 1.770 178.434 176.600 0.107 0.000 0.994 89 E CA 1.422 57.883 56.400 0.102 0.000 0.801 89 E CB -0.301 29.444 29.700 0.075 0.000 0.743 89 E HN 0.697 nan 8.360 nan 0.000 0.453 90 F N 1.195 121.146 119.950 0.001 0.000 2.102 90 F HA -0.210 4.314 4.527 -0.005 0.000 0.298 90 F C 2.119 177.854 175.800 -0.109 0.000 1.105 90 F CA 1.079 59.056 58.000 -0.039 0.000 1.239 90 F CB -0.290 38.683 39.000 -0.045 0.000 0.991 90 F HN -0.207 nan 8.300 nan 0.000 0.474 91 V N 0.593 120.484 119.914 -0.038 0.000 2.287 91 V HA -0.320 3.798 4.120 -0.005 0.000 0.248 91 V C 2.433 178.397 176.094 -0.216 0.000 1.053 91 V CA 2.279 64.506 62.300 -0.122 0.000 1.027 91 V CB -0.788 31.134 31.823 0.165 0.000 0.646 91 V HN 0.241 nan 8.190 nan 0.000 0.447 92 K N 0.210 120.557 120.400 -0.087 0.000 2.057 92 K HA -0.195 4.123 4.320 -0.005 0.000 0.207 92 K C 1.915 178.413 176.600 -0.171 0.000 1.049 92 K CA 1.768 58.007 56.287 -0.081 0.000 0.931 92 K CB -0.712 31.789 32.500 0.001 0.000 0.714 92 K HN 0.385 nan 8.250 nan 0.000 0.440 93 F N 1.262 121.006 119.950 -0.342 0.000 2.102 93 F HA -0.184 4.344 4.527 0.000 0.000 0.298 93 F C 2.002 177.447 175.800 -0.592 0.000 1.105 93 F CA 1.605 59.372 58.000 -0.388 0.000 1.239 93 F CB -0.272 38.521 39.000 -0.346 0.000 0.991 93 F HN 0.092 nan 8.300 nan 0.000 0.474 94 Q N 0.525 119.700 119.800 -1.042 0.000 2.084 94 Q HA -0.126 4.211 4.340 -0.005 0.000 0.202 94 Q C 2.527 177.632 176.000 -1.491 0.000 0.978 94 Q CA 1.516 56.353 55.803 -1.610 0.000 0.844 94 Q CB -1.028 26.142 28.738 -2.613 0.000 0.898 94 Q HN 0.553 nan 8.270 nan 0.000 0.426 95 A N 1.522 123.737 122.820 -1.009 0.000 1.902 95 A HA -0.190 4.128 4.320 -0.005 0.000 0.217 95 A C 1.731 179.127 177.584 -0.314 0.000 1.181 95 A CA 1.728 53.509 52.037 -0.427 0.000 0.623 95 A CB -0.437 18.524 19.000 -0.065 0.000 0.818 95 A HN 0.225 nan 8.150 nan 0.000 0.443 96 D N -0.262 119.925 120.400 -0.355 0.000 2.182 96 D HA -0.125 4.513 4.640 -0.005 0.000 0.201 96 D C 1.860 177.966 176.300 -0.323 0.000 0.986 96 D CA 1.103 54.940 54.000 -0.272 0.000 0.847 96 D CB -0.212 40.440 40.800 -0.246 0.000 0.942 96 D HN 0.430 nan 8.370 nan 0.000 0.467 97 Q N -0.697 118.786 119.800 -0.529 0.000 2.425 97 Q HA 0.147 4.484 4.340 -0.005 0.000 0.204 97 Q C 1.184 177.007 176.000 -0.295 0.000 0.933 97 Q CA 0.685 56.197 55.803 -0.484 0.000 0.939 97 Q CB 0.769 29.052 28.738 -0.759 0.000 1.044 97 Q HN 0.344 nan 8.270 nan 0.000 0.513 98 G N 0.390 109.051 108.800 -0.232 0.000 2.149 98 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.235 98 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.235 98 G C -0.569 174.426 174.900 0.157 0.000 1.018 98 G CA -0.059 45.064 45.100 0.039 0.000 0.728 98 G HN 0.380 nan 8.290 nan 0.000 0.508 99 W N -1.852 119.337 121.300 -0.185 0.000 6.190 99 W HA -0.082 4.575 4.660 -0.004 0.000 0.423 99 W C -1.445 175.019 176.519 -0.093 0.000 1.680 99 W CA -0.134 57.079 57.345 -0.221 0.000 1.036 99 W CB -2.075 27.166 29.460 -0.364 0.000 2.908 99 W HN 0.455 nan 8.180 nan 0.000 1.429 100 P HA 0.151 nan 4.420 nan 0.000 0.266 100 P C 0.450 177.799 177.300 0.082 0.000 1.195 100 P CA 0.507 63.620 63.100 0.022 0.000 0.768 100 P CB 0.642 32.311 31.700 -0.050 0.000 0.838 101 T N -1.336 113.273 114.554 0.092 0.000 2.888 101 T HA 0.849 5.196 4.350 -0.005 0.000 0.284 101 T C -0.150 174.591 174.700 0.068 0.000 1.017 101 T CA -0.628 61.530 62.100 0.096 0.000 1.022 101 T CB 1.260 70.190 68.868 0.104 0.000 1.013 101 T HN 0.496 nan 8.240 nan 0.000 0.465 102 V N 0.000 119.953 119.914 0.065 0.000 2.409 102 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 102 V CA 0.000 nan 62.300 nan 0.000 1.235 102 V CB 0.000 nan 31.823 nan 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556