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 2q3v_1_B DATA FIRST_RESID 20 DATA SEQUENCE KNRIQVSNTK KPLFFYVNLA KRYXQQYNDV ELSALGXAIA TVVTVTEILK DATA SEQUENCE NNGFAVEKKI XTSIVDIKDD ARGRPVQKAK IEITLVKSEK FDELXAAANE DATA SEQUENCE EKE 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.086 176.600 -0.856 0.000 0.988 20 K CA 0.000 55.963 56.287 -0.539 0.000 0.838 20 K CB 0.000 32.113 32.500 -0.644 0.000 1.064 21 N N 1.865 120.105 118.700 -0.768 0.000 2.610 21 N HA 0.222 4.962 4.740 -0.000 0.000 0.309 21 N C -0.925 174.438 175.510 -0.245 0.000 1.536 21 N CA -0.432 52.218 53.050 -0.665 0.000 0.954 21 N CB 0.551 38.843 38.487 -0.325 0.000 1.310 21 N HN 0.128 nan 8.380 nan 0.000 0.502 22 R N 0.334 120.711 120.500 -0.205 0.000 2.599 22 R HA 0.605 4.944 4.340 -0.000 0.000 0.295 22 R C -0.597 175.808 176.300 0.175 0.000 0.963 22 R CA -0.572 55.533 56.100 0.008 0.000 0.883 22 R CB 2.177 32.456 30.300 -0.036 0.000 1.171 22 R HN 0.163 nan 8.270 nan 0.000 0.450 23 I N 2.365 123.048 120.570 0.189 0.000 2.466 23 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 23 I C -0.617 175.579 176.117 0.131 0.000 1.026 23 I CA -0.625 60.808 61.300 0.221 0.000 1.078 23 I CB 2.207 40.331 38.000 0.206 0.000 1.249 23 I HN 0.407 nan 8.210 nan 0.000 0.429 24 Q N 5.448 125.334 119.800 0.144 0.000 2.339 24 Q HA 0.435 4.774 4.340 -0.000 0.000 0.268 24 Q C -1.096 174.952 176.000 0.081 0.000 1.027 24 Q CA -0.687 55.163 55.803 0.077 0.000 0.759 24 Q CB 2.986 31.767 28.738 0.071 0.000 1.244 24 Q HN 0.402 nan 8.270 nan 0.000 0.464 25 V N 2.429 122.311 119.914 -0.052 0.000 2.455 25 V HA 0.140 4.260 4.120 -0.000 0.000 0.273 25 V C 0.754 176.819 176.094 -0.047 0.000 1.045 25 V CA 0.775 62.966 62.300 -0.182 0.000 0.976 25 V CB 0.827 32.359 31.823 -0.485 0.000 0.993 25 V HN 1.030 nan 8.190 nan 0.000 0.475 26 S N 2.787 118.520 115.700 0.055 0.000 3.369 26 S HA 0.071 4.541 4.470 -0.000 0.000 0.251 26 S C 0.666 175.316 174.600 0.082 0.000 1.093 26 S CA -0.222 58.010 58.200 0.053 0.000 0.952 26 S CB -0.247 62.985 63.200 0.053 0.000 0.965 26 S HN 0.542 nan 8.310 nan 0.000 0.436 27 N N 3.841 122.618 118.700 0.128 0.000 2.418 27 N HA 0.034 4.774 4.740 -0.000 0.000 0.277 27 N C 1.080 176.654 175.510 0.107 0.000 1.317 27 N CA 1.188 54.297 53.050 0.099 0.000 0.922 27 N CB 1.107 39.642 38.487 0.079 0.000 1.194 27 N HN 0.668 nan 8.380 nan 0.000 0.485 28 T N 0.870 115.461 114.554 0.062 0.000 3.163 28 T HA 0.010 4.360 4.350 -0.000 0.000 0.260 28 T C 1.234 175.957 174.700 0.039 0.000 1.156 28 T CA 0.821 62.956 62.100 0.058 0.000 1.072 28 T CB 0.033 68.922 68.868 0.034 0.000 0.937 28 T HN 0.442 nan 8.240 nan 0.000 0.528 29 K N 0.442 120.850 120.400 0.012 0.000 2.365 29 K HA 0.117 4.437 4.320 -0.000 0.000 0.197 29 K C 0.568 177.139 176.600 -0.049 0.000 1.042 29 K CA 0.323 56.596 56.287 -0.024 0.000 0.987 29 K CB 0.177 32.647 32.500 -0.050 0.000 0.779 29 K HN 0.195 nan 8.250 nan 0.000 0.484 30 K N 2.286 122.662 120.400 -0.041 0.000 2.270 30 K HA 0.161 4.481 4.320 -0.000 0.000 0.276 30 K C -2.228 174.386 176.600 0.024 0.000 1.023 30 K CA -1.691 54.526 56.287 -0.118 0.000 0.955 30 K CB 0.392 32.726 32.500 -0.276 0.000 0.975 30 K HN 0.035 nan 8.250 nan 0.000 0.471 31 P HA 0.073 nan 4.420 nan 0.000 0.277 31 P C 0.831 178.240 177.300 0.182 0.000 1.240 31 P CA -0.575 62.560 63.100 0.059 0.000 0.798 31 P CB 0.859 32.570 31.700 0.018 0.000 0.979 32 L N 2.367 123.709 121.223 0.199 0.000 2.043 32 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 32 L C 1.977 179.118 176.870 0.451 0.000 1.075 32 L CA 2.025 57.070 54.840 0.341 0.000 0.752 32 L CB -1.278 40.925 42.059 0.241 0.000 0.891 32 L HN 0.191 nan 8.230 nan 0.000 0.432 33 F N -1.000 119.001 119.950 0.086 0.000 2.408 33 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 33 F C 2.252 178.047 175.800 -0.009 0.000 1.090 33 F CA 0.493 58.509 58.000 0.027 0.000 1.427 33 F CB -1.337 37.668 39.000 0.009 0.000 1.070 33 F HN 0.252 nan 8.300 nan 0.000 0.549 34 F N 0.002 119.962 119.950 0.016 0.000 2.075 34 F HA -0.269 4.259 4.527 0.000 0.000 0.297 34 F C 2.141 177.805 175.800 -0.227 0.000 1.113 34 F CA 1.682 59.565 58.000 -0.195 0.000 1.218 34 F CB -1.020 37.734 39.000 -0.410 0.000 0.984 34 F HN -0.076 nan 8.300 nan 0.000 0.472 35 Y N 0.221 120.429 120.300 -0.154 0.000 2.163 35 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 35 Y C 2.608 178.351 175.900 -0.261 0.000 1.136 35 Y CA 1.592 59.522 58.100 -0.283 0.000 1.147 35 Y CB -1.391 37.059 38.460 -0.017 0.000 0.987 35 Y HN -0.065 nan 8.280 nan 0.000 0.509 36 V N 0.644 120.557 119.914 -0.002 0.000 2.287 36 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 36 V C 1.943 177.885 176.094 -0.253 0.000 1.053 36 V CA 2.189 64.415 62.300 -0.124 0.000 1.027 36 V CB -0.620 31.087 31.823 -0.193 0.000 0.646 36 V HN 0.464 nan 8.190 nan 0.000 0.447 37 N N -0.200 118.327 118.700 -0.288 0.000 2.331 37 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 37 N C 1.599 176.888 175.510 -0.369 0.000 1.019 37 N CA 0.887 53.750 53.050 -0.311 0.000 0.881 37 N CB -0.324 38.018 38.487 -0.241 0.000 0.972 37 N HN 0.366 nan 8.380 nan 0.000 0.435 38 L N 1.071 121.979 121.223 -0.524 0.000 2.109 38 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 38 L C 2.057 178.537 176.870 -0.650 0.000 1.086 38 L CA 1.196 55.608 54.840 -0.714 0.000 0.760 38 L CB -0.913 40.562 42.059 -0.973 0.000 0.910 38 L HN 0.078 nan 8.230 nan 0.000 0.437 39 A N -0.626 121.971 122.820 -0.372 0.000 1.898 39 A HA -0.220 4.099 4.320 -0.000 0.000 0.216 39 A C 2.326 179.845 177.584 -0.109 0.000 1.181 39 A CA 1.797 53.726 52.037 -0.179 0.000 0.620 39 A CB -0.482 18.473 19.000 -0.074 0.000 0.819 39 A HN 0.456 nan 8.150 nan 0.000 0.442 40 K N -0.742 119.577 120.400 -0.135 0.000 2.074 40 K HA -0.201 4.118 4.320 -0.000 0.000 0.209 40 K C 2.403 179.046 176.600 0.073 0.000 1.048 40 K CA 1.643 57.932 56.287 0.003 0.000 0.926 40 K CB -0.204 32.181 32.500 -0.191 0.000 0.713 40 K HN 0.480 nan 8.250 nan 0.000 0.444 41 R N 0.208 120.659 120.500 -0.082 0.000 2.075 41 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 41 R C 0.710 177.054 176.300 0.073 0.000 1.140 41 R CA 1.179 57.254 56.100 -0.042 0.000 0.928 41 R CB -0.260 29.946 30.300 -0.157 0.000 0.834 41 R HN 0.013 nan 8.270 nan 0.000 0.429 45 Q N -0.611 119.056 119.800 -0.221 0.000 2.137 45 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 45 Q C 0.246 175.862 176.000 -0.639 0.000 0.960 45 Q CA 1.421 56.912 55.803 -0.519 0.000 0.847 45 Q CB 0.378 28.590 28.738 -0.876 0.000 0.915 45 Q HN 0.385 nan 8.270 nan 0.000 0.448 46 Y N -1.341 118.949 120.300 -0.016 0.000 2.626 46 Y HA 0.203 4.753 4.550 -0.000 0.000 0.248 46 Y C 0.717 176.582 175.900 -0.059 0.000 1.147 46 Y CA -0.044 58.032 58.100 -0.040 0.000 1.219 46 Y CB 0.247 38.677 38.460 -0.050 0.000 1.279 46 Y HN 0.132 nan 8.280 nan 0.000 0.541 47 N N 0.488 119.189 118.700 0.000 0.000 1.961 47 N HA -0.252 4.488 4.740 -0.000 0.000 0.215 47 N C -0.367 175.111 175.510 -0.052 0.000 0.579 47 N CA 2.274 55.287 53.050 -0.062 0.000 4.210 47 N CB -1.274 37.199 38.487 -0.025 0.000 0.734 47 N HN 0.424 nan 8.380 nan 0.000 0.239 48 D N -0.166 120.246 120.400 0.021 0.000 2.592 48 D HA 0.674 5.314 4.640 -0.000 0.000 0.259 48 D C -0.347 175.995 176.300 0.070 0.000 1.144 48 D CA -0.265 53.747 54.000 0.019 0.000 1.080 48 D CB 1.406 42.211 40.800 0.008 0.000 1.225 48 D HN 0.450 nan 8.370 nan 0.000 0.619 49 V N -1.618 118.333 119.914 0.061 0.000 3.077 49 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 49 V C -1.896 174.236 176.094 0.064 0.000 1.276 49 V CA -0.708 61.655 62.300 0.106 0.000 0.993 49 V CB 1.900 33.821 31.823 0.162 0.000 1.076 49 V HN 0.795 nan 8.190 nan 0.000 0.434 50 E N 4.705 124.944 120.200 0.064 0.000 2.191 50 E HA 0.722 5.072 4.350 -0.000 0.000 0.274 50 E C -1.768 174.866 176.600 0.058 0.000 0.948 50 E CA -0.759 55.664 56.400 0.039 0.000 0.802 50 E CB 1.800 31.507 29.700 0.010 0.000 1.137 50 E HN 0.698 nan 8.360 nan 0.000 0.397 51 L N 3.763 125.006 121.223 0.034 0.000 2.406 51 L HA 0.408 4.748 4.340 -0.000 0.000 0.270 51 L C -0.683 176.189 176.870 0.002 0.000 0.982 51 L CA -0.706 54.148 54.840 0.023 0.000 0.843 51 L CB 1.689 43.755 42.059 0.011 0.000 1.225 51 L HN 0.540 nan 8.230 nan 0.000 0.412 52 S N 1.938 117.638 115.700 -0.001 0.000 2.599 52 S HA 1.000 5.470 4.470 -0.000 0.000 0.294 52 S C -0.602 173.982 174.600 -0.027 0.000 1.094 52 S CA -0.601 57.593 58.200 -0.010 0.000 0.931 52 S CB 2.889 66.088 63.200 -0.000 0.000 1.093 52 S HN 0.810 nan 8.310 nan 0.000 0.488 53 A N 1.101 123.905 122.820 -0.027 0.000 2.605 53 A HA 0.698 5.018 4.320 -0.000 0.000 0.294 53 A C -1.579 175.992 177.584 -0.022 0.000 1.062 53 A CA -0.873 51.142 52.037 -0.037 0.000 0.682 53 A CB 0.812 19.773 19.000 -0.065 0.000 1.278 53 A HN 0.841 nan 8.150 nan 0.000 0.410 54 L N 1.472 122.685 121.223 -0.017 0.000 2.334 54 L HA 0.701 5.041 4.340 -0.000 0.000 0.272 54 L C 1.311 178.175 176.870 -0.010 0.000 1.020 54 L CA -0.134 54.700 54.840 -0.010 0.000 0.812 54 L CB 1.445 43.501 42.059 -0.004 0.000 1.264 54 L HN 1.473 nan 8.230 nan 0.000 0.439 58 I N 0.715 121.267 120.570 -0.031 0.000 2.361 58 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 58 I C 2.845 178.948 176.117 -0.023 0.000 1.133 58 I CA 1.298 62.582 61.300 -0.027 0.000 1.413 58 I CB -0.150 37.841 38.000 -0.015 0.000 1.073 58 I HN 0.441 nan 8.210 nan 0.000 0.424 59 A N 0.434 123.245 122.820 -0.016 0.000 1.917 59 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 59 A C 2.363 179.942 177.584 -0.007 0.000 1.182 59 A CA 2.574 54.608 52.037 -0.005 0.000 0.633 59 A CB -1.070 17.931 19.000 0.003 0.000 0.819 59 A HN 0.369 nan 8.150 nan 0.000 0.448 60 T N -0.416 114.120 114.554 -0.029 0.000 2.674 60 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 60 T C 1.879 176.549 174.700 -0.051 0.000 1.039 60 T CA 1.722 63.796 62.100 -0.044 0.000 1.150 60 T CB -0.490 68.297 68.868 -0.135 0.000 0.864 60 T HN 0.159 nan 8.240 nan 0.000 0.427 61 V N 1.187 121.054 119.914 -0.078 0.000 2.490 61 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 61 V C 2.617 178.703 176.094 -0.014 0.000 1.061 61 V CA 1.151 63.418 62.300 -0.054 0.000 1.064 61 V CB -0.659 31.130 31.823 -0.056 0.000 0.670 61 V HN 0.299 nan 8.190 nan 0.000 0.461 62 V N -0.061 119.849 119.914 -0.007 0.000 2.295 62 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 62 V C 2.570 178.677 176.094 0.022 0.000 1.049 62 V CA 2.749 65.053 62.300 0.008 0.000 1.024 62 V CB -0.857 30.970 31.823 0.007 0.000 0.648 62 V HN 0.616 nan 8.190 nan 0.000 0.447 63 T N -0.330 114.241 114.554 0.028 0.000 2.821 63 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 63 T C 1.932 176.669 174.700 0.061 0.000 1.046 63 T CA 1.471 63.601 62.100 0.051 0.000 1.139 63 T CB -0.160 68.747 68.868 0.065 0.000 0.871 63 T HN 0.264 nan 8.240 nan 0.000 0.454 64 V N 1.654 121.600 119.914 0.052 0.000 2.295 64 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 64 V C 2.802 178.919 176.094 0.039 0.000 1.049 64 V CA 2.061 64.390 62.300 0.049 0.000 1.024 64 V CB -1.141 30.704 31.823 0.037 0.000 0.648 64 V HN 0.512 nan 8.190 nan 0.000 0.447 65 T N -0.482 114.093 114.554 0.034 0.000 2.746 65 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 65 T C 1.805 176.535 174.700 0.050 0.000 1.039 65 T CA 1.722 63.846 62.100 0.040 0.000 1.142 65 T CB -0.244 68.641 68.868 0.030 0.000 0.866 65 T HN 0.604 nan 8.240 nan 0.000 0.444 66 E N 0.460 120.688 120.200 0.048 0.000 2.077 66 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 66 E C 2.188 178.827 176.600 0.065 0.000 0.989 66 E CA 0.940 57.371 56.400 0.051 0.000 0.800 66 E CB -0.268 29.461 29.700 0.047 0.000 0.746 66 E HN 0.473 nan 8.360 nan 0.000 0.452 67 I N 0.991 121.602 120.570 0.069 0.000 2.113 67 I HA -0.308 3.862 4.170 -0.000 0.000 0.238 67 I C 2.408 178.588 176.117 0.105 0.000 1.070 67 I CA 1.129 62.475 61.300 0.077 0.000 1.332 67 I CB -0.261 37.774 38.000 0.060 0.000 1.044 67 I HN 0.101 nan 8.210 nan 0.000 0.402 68 L N 0.225 121.506 121.223 0.097 0.000 2.012 68 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 68 L C 2.707 179.699 176.870 0.204 0.000 1.073 68 L CA 1.294 56.240 54.840 0.177 0.000 0.748 68 L CB -0.702 41.430 42.059 0.121 0.000 0.891 68 L HN 0.183 nan 8.230 nan 0.000 0.431 69 K N 0.036 120.510 120.400 0.123 0.000 2.009 69 K HA -0.137 4.182 4.320 -0.000 0.000 0.210 69 K C 1.910 178.555 176.600 0.075 0.000 1.049 69 K CA 1.299 57.642 56.287 0.093 0.000 0.929 69 K CB -0.672 31.866 32.500 0.062 0.000 0.714 69 K HN 0.352 nan 8.250 nan 0.000 0.440 70 N N 1.252 119.995 118.700 0.071 0.000 2.058 70 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 70 N C 1.568 177.103 175.510 0.041 0.000 1.037 70 N CA 1.158 54.238 53.050 0.050 0.000 0.848 70 N CB -0.590 37.927 38.487 0.051 0.000 1.021 70 N HN 0.354 nan 8.380 nan 0.000 0.422 71 N N -0.093 118.656 118.700 0.082 0.000 2.443 71 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 71 N C 0.876 176.313 175.510 -0.121 0.000 1.037 71 N CA 0.718 53.795 53.050 0.045 0.000 0.896 71 N CB 0.143 38.753 38.487 0.205 0.000 0.959 71 N HN 0.384 nan 8.380 nan 0.000 0.442 72 G N -0.804 107.959 108.800 -0.062 0.000 2.184 72 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.206 72 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.206 72 G C 0.522 175.317 174.900 -0.174 0.000 0.995 72 G CA -0.286 44.723 45.100 -0.153 0.000 0.651 72 G HN 0.247 nan 8.290 nan 0.000 0.511 73 F N 1.267 121.256 119.950 0.065 0.000 2.206 73 F HA 0.535 5.062 4.527 -0.000 0.000 0.298 73 F C 1.838 177.777 175.800 0.232 0.000 1.090 73 F CA 1.823 59.931 58.000 0.180 0.000 1.323 73 F CB 0.067 39.172 39.000 0.175 0.000 1.028 73 F HN 0.502 nan 8.300 nan 0.000 0.492 74 A N -0.883 122.116 122.820 0.299 0.000 2.564 74 A HA 0.762 5.082 4.320 -0.000 0.000 0.288 74 A C -1.430 176.215 177.584 0.101 0.000 1.164 74 A CA -0.620 51.524 52.037 0.178 0.000 0.712 74 A CB 1.150 20.242 19.000 0.153 0.000 1.303 74 A HN -0.189 nan 8.150 nan 0.000 0.418 75 V N 1.371 121.324 119.914 0.064 0.000 2.823 75 V HA 0.503 4.623 4.120 -0.000 0.000 0.312 75 V C -0.542 175.572 176.094 0.033 0.000 1.072 75 V CA -0.742 61.583 62.300 0.042 0.000 0.937 75 V CB 1.848 33.688 31.823 0.029 0.000 1.013 75 V HN 1.009 nan 8.190 nan 0.000 0.430 76 E N 4.080 124.297 120.200 0.028 0.000 2.301 76 E HA 0.307 4.657 4.350 -0.000 0.000 0.275 76 E C -0.153 176.456 176.600 0.015 0.000 1.030 76 E CA -0.555 55.858 56.400 0.022 0.000 0.852 76 E CB 2.155 31.868 29.700 0.021 0.000 1.060 76 E HN 0.706 nan 8.360 nan 0.000 0.401 77 K N 1.875 122.281 120.400 0.011 0.000 2.350 77 K HA 0.080 4.400 4.320 -0.000 0.000 0.196 77 K C -0.035 176.568 176.600 0.005 0.000 1.084 77 K CA 0.212 56.503 56.287 0.007 0.000 0.967 77 K CB 0.487 32.989 32.500 0.004 0.000 0.950 77 K HN 0.469 nan 8.250 nan 0.000 0.512 78 K N 1.000 121.403 120.400 0.006 0.000 2.550 78 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 78 K C -1.500 175.104 176.600 0.006 0.000 0.943 78 K CA -0.594 55.695 56.287 0.004 0.000 0.806 78 K CB 1.358 33.858 32.500 0.001 0.000 1.289 78 K HN -0.004 nan 8.250 nan 0.000 0.435 82 S N 2.083 117.782 115.700 -0.002 0.000 2.704 82 S HA 0.910 5.380 4.470 -0.000 0.000 0.296 82 S C -1.137 173.463 174.600 -0.001 0.000 1.138 82 S CA -1.074 57.125 58.200 -0.001 0.000 0.875 82 S CB 1.457 64.656 63.200 -0.002 0.000 1.151 82 S HN 0.537 nan 8.310 nan 0.000 0.500 83 I N 2.774 123.344 120.570 -0.001 0.000 2.390 83 I HA 0.451 4.620 4.170 -0.000 0.000 0.283 83 I C 0.171 176.287 176.117 -0.001 0.000 1.016 83 I CA -0.755 60.544 61.300 -0.001 0.000 1.151 83 I CB 0.627 38.626 38.000 -0.000 0.000 1.293 83 I HN 0.766 nan 8.210 nan 0.000 0.458 84 V N 2.887 122.801 119.914 -0.001 0.000 3.177 84 V HA 0.704 4.824 4.120 -0.000 0.000 0.319 84 V C -0.108 175.985 176.094 -0.000 0.000 1.125 84 V CA -0.735 61.564 62.300 -0.001 0.000 1.029 84 V CB 2.288 34.111 31.823 -0.001 0.000 1.119 84 V HN 0.466 nan 8.190 nan 0.000 0.452 85 D N 0.970 121.370 120.400 -0.000 0.000 2.294 85 D HA 0.609 5.249 4.640 -0.000 0.000 0.250 85 D C -0.616 175.684 176.300 0.001 0.000 1.058 85 D CA 0.027 54.027 54.000 0.000 0.000 0.950 85 D CB 1.615 42.415 40.800 0.000 0.000 1.158 85 D HN 0.442 nan 8.370 nan 0.000 0.453 86 I N 1.196 121.767 120.570 0.001 0.000 2.569 86 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 86 I C 0.163 176.281 176.117 0.002 0.000 1.088 86 I CA -0.851 60.450 61.300 0.002 0.000 1.047 86 I CB 1.642 39.643 38.000 0.002 0.000 1.237 86 I HN -0.000 nan 8.210 nan 0.000 0.421 87 K N 3.959 124.360 120.400 0.002 0.000 2.472 87 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 87 K C -0.183 176.418 176.600 0.002 0.000 1.028 87 K CA 0.353 56.641 56.287 0.002 0.000 1.045 87 K CB 0.578 33.080 32.500 0.002 0.000 0.902 87 K HN 0.478 nan 8.250 nan 0.000 0.478 88 D N 3.309 123.710 120.400 0.002 0.000 2.363 88 D HA 0.082 4.722 4.640 -0.000 0.000 0.258 88 D C -0.021 176.280 176.300 0.002 0.000 1.259 88 D CA -0.354 53.647 54.000 0.002 0.000 0.921 88 D CB 0.508 41.309 40.800 0.002 0.000 1.201 88 D HN 0.278 nan 8.370 nan 0.000 0.524 89 D N 1.839 122.240 120.400 0.002 0.000 2.158 89 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 89 D C 1.771 178.072 176.300 0.002 0.000 0.995 89 D CA 1.152 55.153 54.000 0.002 0.000 0.846 89 D CB 0.240 41.041 40.800 0.002 0.000 0.941 89 D HN 0.541 nan 8.370 nan 0.000 0.456 90 A N 0.846 123.667 122.820 0.002 0.000 1.873 90 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 90 A C 2.181 179.766 177.584 0.001 0.000 1.186 90 A CA 1.216 53.254 52.037 0.002 0.000 0.616 90 A CB -0.443 18.558 19.000 0.002 0.000 0.823 90 A HN 0.097 nan 8.150 nan 0.000 0.442 91 R N -1.210 119.291 120.500 0.001 0.000 2.313 91 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 91 R C 1.480 177.781 176.300 0.001 0.000 0.958 91 R CA 0.931 57.032 56.100 0.001 0.000 1.047 91 R CB -0.271 30.029 30.300 0.001 0.000 0.955 91 R HN 0.659 nan 8.270 nan 0.000 0.481 92 G N 1.176 109.977 108.800 0.001 0.000 2.507 92 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.240 92 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.240 92 G C 0.033 174.933 174.900 0.001 0.000 1.119 92 G CA 0.676 45.776 45.100 0.001 0.000 0.664 92 G HN 0.525 nan 8.290 nan 0.000 0.516 93 R N 0.177 120.678 120.500 0.001 0.000 2.750 93 R HA 0.662 5.001 4.340 -0.000 0.000 0.281 93 R C -3.273 173.027 176.300 0.001 0.000 0.972 93 R CA -2.189 53.911 56.100 0.001 0.000 0.912 93 R CB 1.613 31.913 30.300 0.001 0.000 1.187 93 R HN 0.099 nan 8.270 nan 0.000 0.464 94 P HA -0.103 nan 4.420 nan 0.000 0.266 94 P C -0.020 177.281 177.300 0.001 0.000 1.193 94 P CA -0.272 62.828 63.100 0.001 0.000 0.770 94 P CB 0.566 32.267 31.700 0.001 0.000 0.836 95 V N 0.720 120.634 119.914 0.001 0.000 3.406 95 V HA 0.502 4.622 4.120 -0.000 0.000 0.305 95 V C -0.296 175.799 176.094 0.001 0.000 1.136 95 V CA -0.608 61.692 62.300 0.001 0.000 1.011 95 V CB 0.915 32.739 31.823 0.001 0.000 1.221 95 V HN 0.373 nan 8.190 nan 0.000 0.454 96 Q N 0.499 120.299 119.800 0.001 0.000 2.342 96 Q HA 0.628 4.968 4.340 -0.000 0.000 0.267 96 Q C -1.211 174.789 176.000 0.000 0.000 1.038 96 Q CA -0.906 54.897 55.803 0.000 0.000 0.832 96 Q CB 2.339 31.077 28.738 0.000 0.000 1.323 96 Q HN 0.605 nan 8.270 nan 0.000 0.448 97 K N 0.567 120.967 120.400 0.000 0.000 2.482 97 K HA 0.656 4.975 4.320 -0.000 0.000 0.257 97 K C -1.176 175.424 176.600 -0.001 0.000 0.969 97 K CA -0.785 55.502 56.287 -0.000 0.000 0.842 97 K CB 2.150 34.650 32.500 -0.000 0.000 1.359 97 K HN 0.717 nan 8.250 nan 0.000 0.441 98 A N 1.628 124.447 122.820 -0.002 0.000 2.354 98 A HA 0.397 4.717 4.320 -0.000 0.000 0.269 98 A C -0.264 177.318 177.584 -0.004 0.000 1.109 98 A CA -0.052 51.983 52.037 -0.002 0.000 0.800 98 A CB 0.318 19.316 19.000 -0.002 0.000 1.045 98 A HN 0.592 nan 8.150 nan 0.000 0.489 99 K N 2.539 122.937 120.400 -0.004 0.000 2.427 99 K HA 0.674 4.994 4.320 -0.000 0.000 0.252 99 K C -1.697 174.900 176.600 -0.006 0.000 0.931 99 K CA -0.491 55.793 56.287 -0.005 0.000 0.793 99 K CB 1.444 33.941 32.500 -0.004 0.000 1.211 99 K HN 0.726 nan 8.250 nan 0.000 0.426 100 I N 2.189 122.754 120.570 -0.008 0.000 2.693 100 I HA 0.375 4.545 4.170 -0.000 0.000 0.303 100 I C -1.280 174.832 176.117 -0.007 0.000 1.025 100 I CA -0.586 60.710 61.300 -0.007 0.000 1.086 100 I CB 1.894 39.888 38.000 -0.009 0.000 1.268 100 I HN 0.731 nan 8.210 nan 0.000 0.440 101 E N 7.312 127.510 120.200 -0.004 0.000 2.260 101 E HA 0.481 4.831 4.350 -0.000 0.000 0.266 101 E C -1.430 175.170 176.600 0.001 0.000 0.887 101 E CA -0.455 55.943 56.400 -0.002 0.000 0.777 101 E CB 2.596 32.294 29.700 -0.002 0.000 1.205 101 E HN 0.430 nan 8.360 nan 0.000 0.414 102 I N 2.448 123.020 120.570 0.003 0.000 2.439 102 I HA 0.234 4.404 4.170 -0.000 0.000 0.283 102 I C -0.469 175.655 176.117 0.012 0.000 1.023 102 I CA -0.502 60.802 61.300 0.008 0.000 1.100 102 I CB 2.076 40.081 38.000 0.008 0.000 1.238 102 I HN 0.322 nan 8.210 nan 0.000 0.445 103 T N 7.296 121.856 114.554 0.011 0.000 2.767 103 T HA 0.622 4.971 4.350 -0.000 0.000 0.288 103 T C -0.121 174.588 174.700 0.015 0.000 0.963 103 T CA -0.315 61.792 62.100 0.012 0.000 1.019 103 T CB 0.869 69.739 68.868 0.005 0.000 0.923 103 T HN 0.272 nan 8.240 nan 0.000 0.468 104 L N 3.290 124.525 121.223 0.020 0.000 2.333 104 L HA 0.868 5.208 4.340 -0.000 0.000 0.269 104 L C -0.190 176.684 176.870 0.008 0.000 1.010 104 L CA -1.382 53.471 54.840 0.021 0.000 0.818 104 L CB 1.934 44.013 42.059 0.034 0.000 1.306 104 L HN 0.420 nan 8.230 nan 0.000 0.430 105 V N -1.432 118.481 119.914 -0.001 0.000 2.914 105 V HA 0.506 4.626 4.120 -0.000 0.000 0.314 105 V C -0.326 175.736 176.094 -0.053 0.000 1.084 105 V CA -1.225 61.056 62.300 -0.031 0.000 0.963 105 V CB 1.717 33.526 31.823 -0.023 0.000 1.025 105 V HN 0.641 nan 8.190 nan 0.000 0.432 106 K N 2.195 122.506 120.400 -0.148 0.000 2.489 106 K HA 0.251 4.571 4.320 -0.000 0.000 0.278 106 K C 0.730 177.311 176.600 -0.032 0.000 1.000 106 K CA 0.590 56.745 56.287 -0.220 0.000 1.012 106 K CB 0.538 32.773 32.500 -0.442 0.000 0.903 106 K HN 1.116 nan 8.250 nan 0.000 0.485 107 S N 1.256 117.007 115.700 0.084 0.000 2.669 107 S HA 0.048 4.518 4.470 -0.000 0.000 0.270 107 S C 1.113 175.769 174.600 0.093 0.000 1.225 107 S CA -0.365 57.886 58.200 0.085 0.000 0.991 107 S CB 1.344 64.603 63.200 0.098 0.000 0.987 107 S HN 0.742 nan 8.310 nan 0.000 0.552 108 E N 0.159 120.392 120.200 0.054 0.000 2.347 108 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 108 E C 1.081 177.711 176.600 0.049 0.000 1.008 108 E CA 0.534 56.962 56.400 0.046 0.000 0.852 108 E CB -0.062 29.651 29.700 0.021 0.000 0.783 108 E HN 0.394 nan 8.360 nan 0.000 0.505 109 K N 0.069 120.489 120.400 0.035 0.000 2.393 109 K HA 0.062 4.382 4.320 -0.000 0.000 0.193 109 K C 1.290 177.878 176.600 -0.020 0.000 1.026 109 K CA -0.018 56.256 56.287 -0.023 0.000 1.064 109 K CB -0.254 32.189 32.500 -0.095 0.000 0.833 109 K HN 0.205 nan 8.250 nan 0.000 0.521 110 F N 2.990 122.907 119.950 -0.056 0.000 2.043 110 F HA -0.293 4.234 4.527 -0.000 0.000 0.297 110 F C 1.608 177.436 175.800 0.047 0.000 1.121 110 F CA 1.879 59.898 58.000 0.031 0.000 1.199 110 F CB 0.083 39.151 39.000 0.113 0.000 0.968 110 F HN 0.047 nan 8.300 nan 0.000 0.478 111 D N 0.292 120.860 120.400 0.280 0.000 2.104 111 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 111 D C 2.112 178.407 176.300 -0.009 0.000 0.994 111 D CA 1.857 55.944 54.000 0.144 0.000 0.830 111 D CB -0.521 40.368 40.800 0.147 0.000 0.959 111 D HN 0.531 nan 8.370 nan 0.000 0.452 112 E N 0.467 120.651 120.200 -0.027 0.000 2.038 112 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 112 E C 1.163 177.695 176.600 -0.114 0.000 1.000 112 E CA 0.325 56.688 56.400 -0.063 0.000 0.803 112 E CB -0.039 29.623 29.700 -0.065 0.000 0.750 112 E HN 0.228 nan 8.360 nan 0.000 0.448 116 A N 0.617 123.407 122.820 -0.049 0.000 1.972 116 A HA 0.291 4.611 4.320 -0.000 0.000 0.219 116 A C 2.234 179.797 177.584 -0.034 0.000 1.169 116 A CA 2.376 54.386 52.037 -0.045 0.000 0.635 116 A CB -0.808 18.153 19.000 -0.064 0.000 0.810 116 A HN 1.607 nan 8.150 nan 0.000 0.446 117 A N -0.180 122.623 122.820 -0.029 0.000 2.119 117 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 117 A C 1.301 178.877 177.584 -0.012 0.000 1.153 117 A CA 1.460 53.489 52.037 -0.013 0.000 0.692 117 A CB -0.427 18.576 19.000 0.005 0.000 0.799 117 A HN 0.565 nan 8.150 nan 0.000 0.458 118 N N -0.244 118.446 118.700 -0.017 0.000 2.238 118 N HA 0.297 5.037 4.740 -0.000 0.000 0.222 118 N C -0.563 174.939 175.510 -0.014 0.000 1.133 118 N CA 0.198 53.239 53.050 -0.015 0.000 0.854 118 N CB 0.491 38.967 38.487 -0.018 0.000 1.041 118 N HN 0.285 nan 8.380 nan 0.000 0.510 119 E N -0.256 119.935 120.200 -0.015 0.000 2.660 119 E HA -0.236 4.114 4.350 -0.000 0.000 0.260 119 E C 0.288 176.880 176.600 -0.013 0.000 1.122 119 E CA 0.675 57.067 56.400 -0.013 0.000 0.755 119 E CB -1.292 28.402 29.700 -0.010 0.000 1.345 119 E HN 0.427 nan 8.360 nan 0.000 0.421 120 E N -0.182 120.008 120.200 -0.016 0.000 2.476 120 E HA 0.019 4.369 4.350 -0.000 0.000 0.199 120 E C 0.469 177.060 176.600 -0.015 0.000 1.021 120 E CA -0.178 56.213 56.400 -0.014 0.000 0.907 120 E CB 0.313 30.005 29.700 -0.013 0.000 0.974 120 E HN 0.038 nan 8.360 nan 0.000 0.489 121 K N 3.038 123.426 120.400 -0.020 0.000 2.405 121 K HA -0.064 4.256 4.320 -0.000 0.000 0.276 121 K C 0.382 176.973 176.600 -0.015 0.000 1.099 121 K CA 0.510 56.784 56.287 -0.022 0.000 1.120 121 K CB 0.034 32.517 32.500 -0.028 0.000 0.877 121 K HN 0.080 nan 8.250 nan 0.000 0.472 122 E N 0.000 120.193 120.200 -0.012 0.000 2.725 122 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 122 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 122 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440