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 1vs5_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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 K N -0.195 120.207 120.400 0.004 0.000 7.036 2 K HA -0.196 4.124 4.320 -0.000 0.000 0.759 2 K C 0.303 176.903 176.600 -0.000 0.000 2.417 2 K CA 0.914 57.202 56.287 0.001 0.000 1.750 2 K CB -0.644 31.856 32.500 -0.001 0.000 1.984 2 K HN 0.609 nan 8.250 nan 0.000 0.300 3 Q N 2.374 122.174 119.800 0.001 0.000 2.197 3 Q HA -0.173 4.167 4.340 -0.000 0.000 0.207 3 Q C 1.904 177.902 176.000 -0.002 0.000 0.984 3 Q CA 2.561 58.365 55.803 0.000 0.000 0.869 3 Q CB 0.053 28.792 28.738 0.001 0.000 0.906 3 Q HN 0.726 nan 8.270 nan 0.000 0.426 4 S N -0.795 114.903 115.700 -0.003 0.000 2.343 4 S HA -0.184 4.286 4.470 -0.000 0.000 0.219 4 S C 1.882 176.477 174.600 -0.009 0.000 1.033 4 S CA 1.441 59.638 58.200 -0.005 0.000 1.014 4 S CB -0.453 62.744 63.200 -0.005 0.000 0.915 4 S HN 0.299 nan 8.310 nan 0.000 0.435 5 M N 1.987 121.581 119.600 -0.010 0.000 2.080 5 M HA -0.010 4.470 4.480 -0.000 0.000 0.260 5 M C 2.288 178.578 176.300 -0.016 0.000 1.068 5 M CA 1.617 56.908 55.300 -0.015 0.000 1.109 5 M CB -1.416 31.175 32.600 -0.016 0.000 1.342 5 M HN 0.428 nan 8.290 nan 0.000 0.405 6 K N 0.017 120.411 120.400 -0.011 0.000 2.589 6 K HA -0.037 4.283 4.320 -0.000 0.000 0.195 6 K C 1.496 178.091 176.600 -0.009 0.000 1.040 6 K CA 0.932 57.214 56.287 -0.009 0.000 0.950 6 K CB 0.110 32.609 32.500 -0.002 0.000 0.781 6 K HN 0.314 nan 8.250 nan 0.000 0.486 7 A N 0.326 123.140 122.820 -0.010 0.000 2.055 7 A HA 0.084 4.404 4.320 -0.000 0.000 0.205 7 A C 1.742 179.318 177.584 -0.014 0.000 1.235 7 A CA -0.157 51.874 52.037 -0.010 0.000 0.822 7 A CB 0.031 19.027 19.000 -0.007 0.000 0.903 7 A HN 0.181 nan 8.150 nan 0.000 0.473 8 R N 0.180 120.669 120.500 -0.018 0.000 2.083 8 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 8 R C 2.056 178.339 176.300 -0.028 0.000 1.137 8 R CA 1.667 57.753 56.100 -0.023 0.000 0.951 8 R CB -0.391 29.893 30.300 -0.026 0.000 0.851 8 R HN 0.584 nan 8.270 nan 0.000 0.434 9 E N 1.107 121.288 120.200 -0.032 0.000 2.086 9 E HA -0.181 4.169 4.350 -0.000 0.000 0.200 9 E C 1.942 178.524 176.600 -0.030 0.000 1.012 9 E CA 1.690 58.067 56.400 -0.039 0.000 0.812 9 E CB -0.235 29.440 29.700 -0.043 0.000 0.743 9 E HN 0.088 nan 8.360 nan 0.000 0.453 10 V N 1.102 121.003 119.914 -0.021 0.000 2.222 10 V HA -0.360 3.760 4.120 -0.000 0.000 0.252 10 V C 2.443 178.528 176.094 -0.015 0.000 1.060 10 V CA 2.469 64.760 62.300 -0.015 0.000 1.027 10 V CB -0.673 31.144 31.823 -0.010 0.000 0.644 10 V HN 0.250 nan 8.190 nan 0.000 0.448 11 K N -0.070 120.321 120.400 -0.015 0.000 2.057 11 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 11 K C 2.213 178.803 176.600 -0.018 0.000 1.049 11 K CA 1.301 57.580 56.287 -0.013 0.000 0.931 11 K CB -0.520 31.974 32.500 -0.011 0.000 0.714 11 K HN 0.407 nan 8.250 nan 0.000 0.440 12 R N 0.645 121.128 120.500 -0.028 0.000 2.303 12 R HA -0.093 4.247 4.340 -0.000 0.000 0.225 12 R C 2.072 178.351 176.300 -0.035 0.000 1.114 12 R CA 0.557 56.633 56.100 -0.040 0.000 1.007 12 R CB -0.107 30.163 30.300 -0.050 0.000 0.861 12 R HN -0.020 nan 8.270 nan 0.000 0.471 13 V N -0.103 119.796 119.914 -0.024 0.000 2.283 13 V HA -0.090 4.030 4.120 -0.000 0.000 0.239 13 V C 2.314 178.404 176.094 -0.006 0.000 1.035 13 V CA 1.571 63.861 62.300 -0.016 0.000 1.018 13 V CB -0.841 30.974 31.823 -0.014 0.000 0.658 13 V HN 0.352 nan 8.190 nan 0.000 0.459 14 A N 1.793 124.609 122.820 -0.007 0.000 1.859 14 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 14 A C 2.130 179.715 177.584 0.002 0.000 1.242 14 A CA 2.889 54.921 52.037 -0.007 0.000 0.661 14 A CB -1.129 17.864 19.000 -0.011 0.000 0.842 14 A HN 0.614 nan 8.150 nan 0.000 0.455 15 L N -1.229 120.005 121.223 0.019 0.000 2.081 15 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 15 L C 2.421 179.352 176.870 0.102 0.000 1.080 15 L CA 2.188 57.079 54.840 0.085 0.000 0.754 15 L CB -1.617 40.506 42.059 0.108 0.000 0.893 15 L HN 0.310 nan 8.230 nan 0.000 0.433 16 A N -1.014 121.822 122.820 0.027 0.000 2.248 16 A HA -0.073 4.247 4.320 -0.000 0.000 0.210 16 A C 1.569 179.204 177.584 0.086 0.000 1.174 16 A CA 1.454 53.500 52.037 0.016 0.000 0.750 16 A CB -0.535 18.451 19.000 -0.024 0.000 0.780 16 A HN 0.631 nan 8.150 nan 0.000 0.478 17 D N -1.010 119.434 120.400 0.074 0.000 2.932 17 D HA 0.010 4.650 4.640 -0.000 0.000 0.294 17 D C 1.202 177.531 176.300 0.048 0.000 1.119 17 D CA 0.252 54.290 54.000 0.063 0.000 0.980 17 D CB -0.328 40.486 40.800 0.024 0.000 1.361 17 D HN 0.092 nan 8.370 nan 0.000 0.466 18 K N 0.397 120.786 120.400 -0.018 0.000 2.362 18 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 18 K C 1.098 177.579 176.600 -0.199 0.000 1.045 18 K CA 0.949 57.152 56.287 -0.140 0.000 0.936 18 K CB -0.116 32.239 32.500 -0.241 0.000 0.747 18 K HN 0.401 nan 8.250 nan 0.000 0.467 19 Y N -1.758 118.596 120.300 0.089 0.000 2.641 19 Y HA 0.046 4.596 4.550 -0.000 0.000 0.108 19 Y C 1.785 177.824 175.900 0.231 0.000 0.887 19 Y CA -0.880 57.314 58.100 0.157 0.000 1.812 19 Y CB -0.353 38.224 38.460 0.194 0.000 1.148 19 Y HN -0.324 nan 8.280 nan 0.000 0.271 20 F N 1.110 121.191 119.950 0.217 0.000 2.053 20 F HA -0.426 4.101 4.527 -0.000 0.000 0.295 20 F C 2.516 178.356 175.800 0.066 0.000 1.102 20 F CA 1.824 59.883 58.000 0.099 0.000 1.225 20 F CB -1.426 37.612 39.000 0.063 0.000 0.961 20 F HN 0.313 nan 8.300 nan 0.000 0.495 21 A N -1.487 121.490 122.820 0.261 0.000 2.023 21 A HA -0.323 3.997 4.320 -0.000 0.000 0.223 21 A C 2.230 179.863 177.584 0.082 0.000 1.180 21 A CA 2.740 54.858 52.037 0.135 0.000 0.659 21 A CB -0.607 18.452 19.000 0.098 0.000 0.817 21 A HN 0.541 nan 8.150 nan 0.000 0.466 22 K N -2.766 117.685 120.400 0.084 0.000 2.585 22 K HA 0.153 4.473 4.320 -0.000 0.000 0.210 22 K C 1.997 178.620 176.600 0.038 0.000 1.504 22 K CA 0.335 56.648 56.287 0.044 0.000 1.029 22 K CB 0.205 32.724 32.500 0.033 0.000 1.332 22 K HN 0.334 nan 8.250 nan 0.000 0.569 23 R N 0.566 121.114 120.500 0.080 0.000 2.100 23 R HA 0.142 4.482 4.340 -0.000 0.000 0.220 23 R C 1.982 178.266 176.300 -0.028 0.000 1.091 23 R CA 1.376 57.521 56.100 0.075 0.000 0.986 23 R CB -0.101 30.326 30.300 0.212 0.000 0.888 23 R HN 0.169 nan 8.270 nan 0.000 0.444 24 A N 1.347 124.089 122.820 -0.129 0.000 1.978 24 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 24 A C 1.768 179.207 177.584 -0.242 0.000 1.170 24 A CA 1.696 53.477 52.037 -0.428 0.000 0.636 24 A CB -0.472 17.995 19.000 -0.889 0.000 0.810 24 A HN 0.556 nan 8.150 nan 0.000 0.448 25 E N -0.337 119.786 120.200 -0.128 0.000 2.114 25 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 25 E C 1.933 178.485 176.600 -0.079 0.000 1.008 25 E CA 1.284 57.634 56.400 -0.084 0.000 0.810 25 E CB -0.385 29.289 29.700 -0.042 0.000 0.739 25 E HN 0.682 nan 8.360 nan 0.000 0.456 26 L N 1.206 122.387 121.223 -0.070 0.000 1.989 26 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 26 L C 2.362 179.189 176.870 -0.071 0.000 1.071 26 L CA 1.920 56.726 54.840 -0.057 0.000 0.749 26 L CB -0.123 41.915 42.059 -0.035 0.000 0.890 26 L HN 0.087 nan 8.230 nan 0.000 0.431 27 K N -0.180 120.163 120.400 -0.094 0.000 2.296 27 K HA 0.034 4.354 4.320 -0.000 0.000 0.200 27 K C 1.671 178.215 176.600 -0.094 0.000 1.048 27 K CA 1.169 57.403 56.287 -0.089 0.000 0.966 27 K CB -0.604 31.829 32.500 -0.110 0.000 0.754 27 K HN 0.211 nan 8.250 nan 0.000 0.466 28 A N 1.309 124.059 122.820 -0.116 0.000 2.070 28 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 28 A C 1.994 179.538 177.584 -0.066 0.000 1.159 28 A CA 1.193 53.172 52.037 -0.096 0.000 0.656 28 A CB -0.730 18.209 19.000 -0.101 0.000 0.800 28 A HN 0.365 nan 8.150 nan 0.000 0.453 29 I N -0.895 119.635 120.570 -0.067 0.000 2.188 29 I HA -0.166 4.004 4.170 -0.000 0.000 0.237 29 I C 2.090 178.167 176.117 -0.066 0.000 1.073 29 I CA 1.000 62.262 61.300 -0.064 0.000 1.359 29 I CB -0.527 37.430 38.000 -0.071 0.000 1.083 29 I HN 0.167 nan 8.210 nan 0.000 0.412 30 I N 0.932 121.458 120.570 -0.073 0.000 2.163 30 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 30 I C 2.295 178.404 176.117 -0.014 0.000 1.085 30 I CA 1.499 62.757 61.300 -0.070 0.000 1.347 30 I CB -0.778 37.188 38.000 -0.056 0.000 1.044 30 I HN 0.061 nan 8.210 nan 0.000 0.408 31 S N -0.379 115.316 115.700 -0.008 0.000 2.723 31 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 31 S C 0.317 174.916 174.600 -0.002 0.000 0.967 31 S CA 0.433 58.637 58.200 0.007 0.000 0.958 31 S CB -0.874 62.319 63.200 -0.011 0.000 0.778 31 S HN 0.508 nan 8.310 nan 0.000 0.537 32 D N -0.384 120.008 120.400 -0.013 0.000 2.819 32 D HA 0.229 4.869 4.640 -0.000 0.000 0.232 32 D C -0.538 175.752 176.300 -0.017 0.000 1.160 32 D CA -0.679 53.313 54.000 -0.014 0.000 0.858 32 D CB 1.488 42.273 40.800 -0.024 0.000 1.610 32 D HN -0.199 nan 8.370 nan 0.000 0.481 33 V N 4.025 123.934 119.914 -0.009 0.000 2.450 33 V HA 0.085 4.205 4.120 -0.000 0.000 0.264 33 V C 0.134 176.213 176.094 -0.025 0.000 0.996 33 V CA 0.610 62.903 62.300 -0.011 0.000 1.138 33 V CB -0.775 31.046 31.823 -0.004 0.000 1.051 33 V HN 0.470 nan 8.190 nan 0.000 0.470 34 N N 2.912 121.587 118.700 -0.042 0.000 2.466 34 N HA 0.435 5.175 4.740 -0.000 0.000 0.272 34 N C 0.393 175.864 175.510 -0.066 0.000 1.455 34 N CA 0.113 53.131 53.050 -0.053 0.000 0.875 34 N CB 0.977 39.426 38.487 -0.063 0.000 1.372 34 N HN 0.705 nan 8.380 nan 0.000 0.492 41 W N 2.654 123.946 121.300 -0.014 0.000 2.476 41 W HA -0.062 4.598 4.660 -0.000 0.000 0.338 41 W C 1.150 177.662 176.519 -0.012 0.000 1.328 41 W CA 0.079 57.417 57.345 -0.012 0.000 1.300 41 W CB 0.404 29.857 29.460 -0.013 0.000 1.252 41 W HN 0.181 nan 8.180 nan 0.000 0.568 42 N N 3.071 121.788 118.700 0.027 0.000 2.061 42 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 42 N C 1.944 177.465 175.510 0.017 0.000 1.030 42 N CA 1.881 54.925 53.050 -0.010 0.000 0.856 42 N CB -0.499 37.934 38.487 -0.090 0.000 1.023 42 N HN 0.558 nan 8.380 nan 0.000 0.424 43 A N 1.180 124.002 122.820 0.002 0.000 1.903 43 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 43 A C 2.599 180.229 177.584 0.076 0.000 1.191 43 A CA 1.821 53.879 52.037 0.035 0.000 0.638 43 A CB -0.917 18.113 19.000 0.050 0.000 0.823 43 A HN 0.150 nan 8.150 nan 0.000 0.451 44 V N -0.179 119.817 119.914 0.137 0.000 2.427 44 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 44 V C 2.497 178.625 176.094 0.056 0.000 1.051 44 V CA 1.831 64.191 62.300 0.100 0.000 1.048 44 V CB -0.800 31.096 31.823 0.122 0.000 0.666 44 V HN 0.668 nan 8.190 nan 0.000 0.456 45 L N -0.212 121.049 121.223 0.064 0.000 2.141 45 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 45 L C 2.477 179.363 176.870 0.027 0.000 1.094 45 L CA 1.759 56.622 54.840 0.038 0.000 0.763 45 L CB -0.286 41.798 42.059 0.041 0.000 0.908 45 L HN 0.252 nan 8.230 nan 0.000 0.437 46 K N -0.488 119.927 120.400 0.025 0.000 2.116 46 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 46 K C 1.876 178.487 176.600 0.017 0.000 1.052 46 K CA 0.778 57.075 56.287 0.016 0.000 0.952 46 K CB -0.150 32.354 32.500 0.007 0.000 0.729 46 K HN 0.158 nan 8.250 nan 0.000 0.446 47 L N 1.727 122.962 121.223 0.021 0.000 2.450 47 L HA -0.144 4.196 4.340 -0.000 0.000 0.224 47 L C 2.284 179.164 176.870 0.016 0.000 1.149 47 L CA 1.385 56.236 54.840 0.017 0.000 0.816 47 L CB -0.362 41.710 42.059 0.022 0.000 0.932 47 L HN 0.138 nan 8.230 nan 0.000 0.449 48 Q N -1.157 118.656 119.800 0.022 0.000 2.364 48 Q HA -0.122 4.218 4.340 -0.000 0.000 0.207 48 Q C 1.443 177.501 176.000 0.095 0.000 0.970 48 Q CA 1.726 57.556 55.803 0.045 0.000 0.888 48 Q CB -0.104 28.654 28.738 0.033 0.000 0.951 48 Q HN 0.404 nan 8.270 nan 0.000 0.469 49 T N 0.746 115.329 114.554 0.047 0.000 3.144 49 T HA 0.082 4.432 4.350 -0.000 0.000 0.249 49 T C 1.391 176.089 174.700 -0.003 0.000 1.089 49 T CA 0.368 62.486 62.100 0.029 0.000 0.989 49 T CB -0.156 68.720 68.868 0.014 0.000 0.992 49 T HN 0.444 nan 8.240 nan 0.000 0.540 50 L N 1.473 122.689 121.223 -0.011 0.000 2.043 50 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 50 L C -0.730 176.073 176.870 -0.111 0.000 1.075 50 L CA 1.284 56.087 54.840 -0.061 0.000 0.752 50 L CB -1.496 40.510 42.059 -0.088 0.000 0.891 50 L HN 0.181 nan 8.230 nan 0.000 0.432 51 P HA 0.354 nan 4.420 nan 0.000 0.330 51 P C -0.010 177.206 177.300 -0.140 0.000 1.323 51 P CA -0.088 62.896 63.100 -0.192 0.000 0.828 51 P CB 1.441 32.942 31.700 -0.331 0.000 2.009 52 R N -2.041 118.347 120.500 -0.187 0.000 3.602 52 R HA 0.013 4.353 4.340 -0.000 0.000 0.030 52 R C 1.307 177.497 176.300 -0.184 0.000 0.816 52 R CA 0.992 57.002 56.100 -0.150 0.000 2.885 52 R CB -1.549 28.698 30.300 -0.089 0.000 1.029 52 R HN 0.082 nan 8.270 nan 0.000 0.515 53 D N 0.844 121.157 120.400 -0.145 0.000 2.310 53 D HA 0.014 4.654 4.640 -0.000 0.000 0.212 53 D C -0.059 176.125 176.300 -0.192 0.000 0.965 53 D CA 1.129 55.051 54.000 -0.130 0.000 0.879 53 D CB 0.013 40.767 40.800 -0.077 0.000 0.921 53 D HN 0.155 nan 8.370 nan 0.000 0.510 54 S N 0.194 115.718 115.700 -0.292 0.000 3.455 54 S HA 0.267 4.737 4.470 -0.000 0.000 0.288 54 S C -0.641 173.445 174.600 -0.858 0.000 1.231 54 S CA -0.245 57.686 58.200 -0.448 0.000 1.031 54 S CB -0.567 62.357 63.200 -0.459 0.000 1.570 54 S HN -0.057 nan 8.310 nan 0.000 0.519 55 S N 4.669 120.097 115.700 -0.454 0.000 2.563 55 S HA 0.358 4.828 4.470 -0.000 0.000 0.279 55 S C -2.640 171.901 174.600 -0.098 0.000 1.155 55 S CA -0.844 57.162 58.200 -0.322 0.000 0.928 55 S CB 2.267 65.323 63.200 -0.241 0.000 1.107 55 S HN 0.448 nan 8.310 nan 0.000 0.462 56 P HA 0.183 nan 4.420 nan 0.000 0.256 56 P C 0.169 177.469 177.300 0.000 0.000 1.335 56 P CA 0.132 63.243 63.100 0.019 0.000 0.808 56 P CB -0.013 31.727 31.700 0.067 0.000 1.305 57 S N -0.796 114.895 115.700 -0.015 0.000 2.632 57 S HA 0.217 4.687 4.470 -0.000 0.000 0.237 57 S C 1.462 176.038 174.600 -0.040 0.000 1.037 57 S CA -0.263 57.926 58.200 -0.019 0.000 1.009 57 S CB 0.190 63.391 63.200 0.001 0.000 0.974 57 S HN 0.114 nan 8.310 nan 0.000 0.544 58 R N 1.117 121.583 120.500 -0.056 0.000 2.335 58 R HA 0.244 4.584 4.340 -0.000 0.000 0.223 58 R C -0.605 175.654 176.300 -0.069 0.000 0.940 58 R CA 0.242 56.303 56.100 -0.064 0.000 1.086 58 R CB 0.197 30.452 30.300 -0.076 0.000 1.073 58 R HN 0.201 nan 8.270 nan 0.000 0.504 59 Q N 0.592 120.347 119.800 -0.074 0.000 2.325 59 Q HA 0.154 4.494 4.340 -0.000 0.000 0.262 59 Q C 0.021 175.948 176.000 -0.122 0.000 0.968 59 Q CA -0.401 55.346 55.803 -0.093 0.000 0.877 59 Q CB 1.406 30.089 28.738 -0.091 0.000 1.253 59 Q HN 0.015 nan 8.270 nan 0.000 0.448 60 R N 2.158 122.576 120.500 -0.137 0.000 2.694 60 R HA 0.254 4.594 4.340 -0.000 0.000 0.334 60 R C -0.430 175.721 176.300 -0.248 0.000 1.143 60 R CA -0.191 55.807 56.100 -0.169 0.000 1.073 60 R CB -0.669 29.548 30.300 -0.138 0.000 1.366 60 R HN 0.691 nan 8.270 nan 0.000 0.577 61 N N 1.327 119.840 118.700 -0.312 0.000 3.721 61 N HA -0.352 4.388 4.740 -0.000 0.000 0.208 61 N C -0.944 174.422 175.510 -0.239 0.000 0.203 61 N CA 3.000 55.776 53.050 -0.456 0.000 2.712 61 N CB -0.837 36.964 38.487 -1.143 0.000 1.282 61 N HN 0.543 nan 8.380 nan 0.000 0.366 62 R N -1.694 118.701 120.500 -0.174 0.000 1.046 62 R HA -0.161 4.179 4.340 -0.000 0.000 0.427 62 R C -0.545 175.805 176.300 0.083 0.000 1.360 62 R CA 0.477 56.558 56.100 -0.033 0.000 1.198 62 R CB -1.356 28.921 30.300 -0.039 0.000 3.457 62 R HN 0.696 nan 8.270 nan 0.000 0.507 63 C N 3.539 122.915 119.300 0.127 0.000 2.419 63 C HA -0.015 4.445 4.460 -0.000 0.000 0.398 63 C C 2.173 177.241 174.990 0.129 0.000 1.498 63 C CA 0.543 59.661 59.018 0.165 0.000 1.494 63 C CB -0.366 27.441 27.740 0.112 0.000 2.485 63 C HN 0.844 nan 8.230 nan 0.000 0.608 64 R N 2.558 123.157 120.500 0.164 0.000 2.285 64 R HA -0.093 4.247 4.340 -0.000 0.000 0.213 64 R C 1.812 178.160 176.300 0.079 0.000 1.068 64 R CA 1.604 57.775 56.100 0.120 0.000 1.004 64 R CB 0.012 30.398 30.300 0.142 0.000 0.873 64 R HN 0.895 nan 8.270 nan 0.000 0.467 65 Q N -1.359 118.486 119.800 0.074 0.000 2.252 65 Q HA 0.016 4.356 4.340 -0.000 0.000 0.195 65 Q C 1.764 177.789 176.000 0.041 0.000 0.974 65 Q CA 1.683 57.517 55.803 0.050 0.000 0.846 65 Q CB 0.200 28.964 28.738 0.043 0.000 0.943 65 Q HN 0.147 nan 8.270 nan 0.000 0.516 66 T N -2.951 111.630 114.554 0.044 0.000 3.053 66 T HA 0.362 4.712 4.350 -0.000 0.000 0.236 66 T C 1.011 175.732 174.700 0.035 0.000 0.996 66 T CA 1.270 63.391 62.100 0.035 0.000 1.185 66 T CB 0.079 68.966 68.868 0.033 0.000 0.892 66 T HN 0.468 nan 8.240 nan 0.000 0.432 67 G N 0.692 109.518 108.800 0.044 0.000 3.259 67 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.217 67 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.217 67 G C 0.277 175.196 174.900 0.032 0.000 0.993 67 G CA -0.042 45.078 45.100 0.033 0.000 0.836 67 G HN 0.602 nan 8.290 nan 0.000 0.514 68 R N 2.408 122.936 120.500 0.046 0.000 2.638 68 R HA 0.077 4.417 4.340 -0.000 0.000 0.351 68 R C -0.891 175.441 176.300 0.053 0.000 0.871 68 R CA -0.037 56.095 56.100 0.053 0.000 1.091 68 R CB 0.512 30.858 30.300 0.077 0.000 0.900 68 R HN 0.163 nan 8.270 nan 0.000 0.405 69 P HA -0.098 nan 4.420 nan 0.000 0.230 69 P C -0.462 176.797 177.300 -0.068 0.000 1.158 69 P CA 0.949 63.998 63.100 -0.085 0.000 0.769 69 P CB 0.213 31.795 31.700 -0.197 0.000 0.807 70 H N 0.419 119.531 119.070 0.071 0.000 2.594 70 H HA 0.420 4.976 4.556 -0.000 0.000 0.304 70 H C 1.442 176.826 175.328 0.094 0.000 1.068 70 H CA 0.612 56.705 56.048 0.075 0.000 1.308 70 H CB 0.523 30.314 29.762 0.049 0.000 1.409 70 H HN 0.162 nan 8.280 nan 0.000 0.460 71 G N 3.803 112.758 108.800 0.258 0.000 2.181 71 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.152 71 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.152 71 G C -0.108 174.907 174.900 0.192 0.000 1.026 71 G CA -0.533 44.676 45.100 0.181 0.000 0.699 71 G HN 0.529 nan 8.290 nan 0.000 0.497 72 F N 0.549 120.551 119.950 0.087 0.000 2.410 72 F HA 0.697 5.224 4.527 -0.000 0.000 0.334 72 F C 0.006 175.859 175.800 0.089 0.000 1.134 72 F CA -0.530 57.517 58.000 0.077 0.000 1.227 72 F CB 0.670 39.700 39.000 0.049 0.000 1.194 72 F HN 0.051 nan 8.300 nan 0.000 0.571 73 L N 6.360 126.953 121.223 -1.049 0.000 2.611 73 L HA 0.341 4.681 4.340 -0.000 0.000 0.263 73 L C 0.597 176.866 176.870 -1.003 0.000 0.969 73 L CA -0.574 53.866 54.840 -0.666 0.000 0.894 73 L CB 1.169 43.145 42.059 -0.138 0.000 1.229 73 L HN 0.574 nan 8.230 nan 0.000 0.416 74 R N 1.636 121.681 120.500 -0.757 0.000 2.226 74 R HA -0.194 4.146 4.340 -0.000 0.000 0.246 74 R C 1.696 177.786 176.300 -0.350 0.000 1.161 74 R CA 1.348 57.245 56.100 -0.338 0.000 0.997 74 R CB 0.197 30.509 30.300 0.020 0.000 0.870 74 R HN 0.625 nan 8.270 nan 0.000 0.465 75 K N -0.542 119.546 120.400 -0.519 0.000 2.288 75 K HA -0.072 4.248 4.320 -0.000 0.000 0.201 75 K C 0.965 176.958 176.600 -1.011 0.000 1.048 75 K CA 1.388 57.193 56.287 -0.803 0.000 0.956 75 K CB 0.035 31.867 32.500 -1.114 0.000 0.746 75 K HN 0.250 nan 8.250 nan 0.000 0.461 76 F N -3.061 116.773 119.950 -0.193 0.000 2.876 76 F HA 0.304 4.831 4.527 -0.000 0.000 0.344 76 F C 1.344 177.058 175.800 -0.142 0.000 1.029 76 F CA -0.167 57.751 58.000 -0.137 0.000 1.154 76 F CB 0.608 39.537 39.000 -0.117 0.000 1.040 76 F HN 0.032 nan 8.300 nan 0.000 0.576 77 G N 1.902 110.600 108.800 -0.169 0.000 2.196 77 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.268 77 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.268 77 G C 0.308 175.263 174.900 0.092 0.000 0.975 77 G CA 0.859 45.929 45.100 -0.050 0.000 0.648 77 G HN 0.299 nan 8.290 nan 0.000 0.538 78 L N -0.509 120.740 121.223 0.044 0.000 2.635 78 L HA 0.765 5.105 4.340 -0.000 0.000 0.250 78 L C 0.540 177.457 176.870 0.079 0.000 1.117 78 L CA -0.826 54.064 54.840 0.083 0.000 0.834 78 L CB 1.319 43.407 42.059 0.049 0.000 1.544 78 L HN 0.066 nan 8.230 nan 0.000 0.511 79 S N -0.942 114.803 115.700 0.075 0.000 2.647 79 S HA 0.450 4.920 4.470 -0.000 0.000 0.300 79 S C -0.116 174.509 174.600 0.043 0.000 1.129 79 S CA -0.791 57.461 58.200 0.086 0.000 1.029 79 S CB 2.006 65.276 63.200 0.117 0.000 1.007 79 S HN 0.612 nan 8.310 nan 0.000 0.484 80 R N 0.876 121.398 120.500 0.035 0.000 3.508 80 R HA -0.333 4.007 4.340 -0.000 0.000 0.571 80 R C 1.652 177.939 176.300 -0.022 0.000 0.242 80 R CA 2.423 58.528 56.100 0.009 0.000 1.588 80 R CB -1.889 28.427 30.300 0.026 0.000 0.785 80 R HN 0.705 nan 8.270 nan 0.000 0.576 81 I N 0.510 121.075 120.570 -0.009 0.000 2.227 81 I HA -0.336 3.834 4.170 -0.000 0.000 0.250 81 I C 2.138 178.235 176.117 -0.034 0.000 1.087 81 I CA 1.826 63.114 61.300 -0.020 0.000 1.352 81 I CB -0.635 37.362 38.000 -0.005 0.000 1.043 81 I HN 0.238 nan 8.210 nan 0.000 0.425 82 K N 1.211 121.596 120.400 -0.026 0.000 2.002 82 K HA -0.013 4.307 4.320 -0.000 0.000 0.209 82 K C 2.351 178.900 176.600 -0.086 0.000 1.048 82 K CA 1.651 57.917 56.287 -0.034 0.000 0.930 82 K CB -0.927 31.570 32.500 -0.005 0.000 0.714 82 K HN 0.424 nan 8.250 nan 0.000 0.438 83 V N 1.473 121.308 119.914 -0.132 0.000 2.392 83 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 83 V C 2.626 178.572 176.094 -0.247 0.000 1.059 83 V CA 1.907 64.031 62.300 -0.292 0.000 1.051 83 V CB -0.585 30.999 31.823 -0.398 0.000 0.658 83 V HN 0.344 nan 8.190 nan 0.000 0.455 84 R N 0.291 120.701 120.500 -0.149 0.000 2.082 84 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 84 R C 2.375 178.621 176.300 -0.091 0.000 1.136 84 R CA 2.233 58.269 56.100 -0.107 0.000 0.935 84 R CB -0.290 29.972 30.300 -0.064 0.000 0.842 84 R HN 0.620 nan 8.270 nan 0.000 0.430 85 E N -0.072 120.085 120.200 -0.071 0.000 2.023 85 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 85 E C 2.026 178.588 176.600 -0.063 0.000 1.003 85 E CA 1.284 57.652 56.400 -0.053 0.000 0.809 85 E CB -0.266 29.412 29.700 -0.037 0.000 0.755 85 E HN 0.515 nan 8.360 nan 0.000 0.449 86 A N 1.413 124.187 122.820 -0.077 0.000 1.997 86 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 86 A C 2.325 179.855 177.584 -0.090 0.000 1.172 86 A CA 2.059 54.050 52.037 -0.076 0.000 0.645 86 A CB -0.660 18.288 19.000 -0.088 0.000 0.813 86 A HN 0.331 nan 8.150 nan 0.000 0.454 87 A N -1.065 121.678 122.820 -0.129 0.000 1.854 87 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 87 A C 2.137 179.680 177.584 -0.067 0.000 1.192 87 A CA 1.845 53.809 52.037 -0.120 0.000 0.611 87 A CB -0.452 18.451 19.000 -0.160 0.000 0.832 87 A HN 0.408 nan 8.150 nan 0.000 0.442 88 M N -0.260 119.305 119.600 -0.058 0.000 2.213 88 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 88 M C 1.832 178.115 176.300 -0.028 0.000 1.062 88 M CA 1.261 56.539 55.300 -0.036 0.000 1.105 88 M CB -1.165 31.416 32.600 -0.032 0.000 1.385 88 M HN 0.351 nan 8.290 nan 0.000 0.417 89 R N -0.237 120.245 120.500 -0.030 0.000 2.313 89 R HA 0.160 4.500 4.340 -0.000 0.000 0.199 89 R C 1.264 177.554 176.300 -0.017 0.000 0.958 89 R CA 0.503 56.590 56.100 -0.021 0.000 1.047 89 R CB -0.258 30.030 30.300 -0.020 0.000 0.955 89 R HN 0.601 nan 8.270 nan 0.000 0.481 90 G N 1.521 110.308 108.800 -0.021 0.000 2.196 90 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.268 90 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.268 90 G C 0.689 175.583 174.900 -0.009 0.000 0.975 90 G CA 0.788 45.880 45.100 -0.014 0.000 0.648 90 G HN 0.483 nan 8.290 nan 0.000 0.538 91 E N -0.488 119.703 120.200 -0.014 0.000 2.267 91 E HA -0.037 4.313 4.350 -0.000 0.000 0.197 91 E C 1.126 177.729 176.600 0.004 0.000 0.998 91 E CA 0.628 57.025 56.400 -0.006 0.000 0.830 91 E CB 0.054 29.748 29.700 -0.011 0.000 0.751 91 E HN 0.685 nan 8.360 nan 0.000 0.491 92 I N 2.991 123.558 120.570 -0.005 0.000 2.331 92 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 92 I C -2.018 174.121 176.117 0.038 0.000 0.998 92 I CA -2.465 58.849 61.300 0.024 0.000 1.267 92 I CB 0.989 38.975 38.000 -0.023 0.000 1.386 92 I HN -0.177 nan 8.210 nan 0.000 0.476 93 P HA 0.018 nan 4.420 nan 0.000 0.268 93 P C 0.302 177.632 177.300 0.049 0.000 1.204 93 P CA 0.105 63.232 63.100 0.045 0.000 0.768 93 P CB 0.561 32.287 31.700 0.043 0.000 0.842 94 G N 2.547 111.366 108.800 0.031 0.000 2.121 94 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.237 94 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.237 94 G C -0.503 174.421 174.900 0.040 0.000 0.628 94 G CA 0.135 45.252 45.100 0.028 0.000 1.062 94 G HN 0.674 nan 8.290 nan 0.000 0.350 95 L N 1.962 123.204 121.223 0.032 0.000 2.752 95 L HA 0.581 4.921 4.340 -0.000 0.000 0.257 95 L C -0.302 176.574 176.870 0.010 0.000 0.968 95 L CA -0.932 53.929 54.840 0.034 0.000 0.953 95 L CB 0.876 42.967 42.059 0.053 0.000 1.286 95 L HN 0.700 nan 8.230 nan 0.000 0.443 96 K N 2.360 122.770 120.400 0.017 0.000 2.346 96 K HA 0.683 5.003 4.320 -0.000 0.000 0.238 96 K C -0.628 175.987 176.600 0.025 0.000 1.039 96 K CA -1.143 55.152 56.287 0.013 0.000 0.861 96 K CB 1.282 33.792 32.500 0.017 0.000 1.278 96 K HN 0.096 nan 8.250 nan 0.000 0.460 97 K N 0.459 120.875 120.400 0.027 0.000 2.561 97 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 97 K C -0.179 176.468 176.600 0.078 0.000 0.975 97 K CA 0.310 56.623 56.287 0.045 0.000 1.024 97 K CB 0.473 32.995 32.500 0.037 0.000 0.883 97 K HN 0.771 nan 8.250 nan 0.000 0.496 98 A N 1.881 124.774 122.820 0.122 0.000 2.317 98 A HA 0.558 4.878 4.320 -0.000 0.000 0.327 98 A C -0.427 177.347 177.584 0.317 0.000 1.178 98 A CA -0.444 51.719 52.037 0.209 0.000 0.817 98 A CB 0.604 19.739 19.000 0.226 0.000 1.189 98 A HN 0.694 nan 8.150 nan 0.000 0.489 99 S N 0.888 116.831 115.700 0.405 0.000 2.543 99 S HA 0.781 5.251 4.470 -0.000 0.000 0.273 99 S C -0.931 173.960 174.600 0.485 0.000 1.152 99 S CA -0.513 57.887 58.200 0.333 0.000 0.910 99 S CB 0.178 63.448 63.200 0.117 0.000 1.105 99 S HN 1.950 nan 8.310 nan 0.000 0.465 100 W N 0.000 121.301 121.300 0.002 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.003 0.000 1.226 100 W CB 0.000 29.462 29.460 0.003 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535