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 3df1_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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 K N -0.481 119.925 120.400 0.010 0.000 7.314 2 K HA -0.173 4.147 4.320 -0.000 0.000 0.694 2 K C 0.315 176.917 176.600 0.004 0.000 2.568 2 K CA 0.960 57.250 56.287 0.005 0.000 1.889 2 K CB -0.379 32.123 32.500 0.003 0.000 2.060 2 K HN 0.621 nan 8.250 nan 0.000 0.284 3 Q N 1.964 121.765 119.800 0.003 0.000 2.020 3 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 3 Q C 2.080 178.079 176.000 -0.001 0.000 0.974 3 Q CA 2.506 58.310 55.803 0.002 0.000 0.829 3 Q CB -0.101 28.638 28.738 0.002 0.000 0.894 3 Q HN 0.758 nan 8.270 nan 0.000 0.433 4 S N -0.704 114.994 115.700 -0.003 0.000 2.370 4 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 4 S C 1.925 176.520 174.600 -0.009 0.000 1.033 4 S CA 1.432 59.629 58.200 -0.006 0.000 1.011 4 S CB -0.321 62.875 63.200 -0.007 0.000 0.852 4 S HN 0.266 nan 8.310 nan 0.000 0.457 5 M N 1.740 121.335 119.600 -0.009 0.000 2.099 5 M HA 0.034 4.514 4.480 -0.000 0.000 0.262 5 M C 2.202 178.494 176.300 -0.014 0.000 1.067 5 M CA 1.544 56.836 55.300 -0.013 0.000 1.124 5 M CB -1.182 31.411 32.600 -0.011 0.000 1.353 5 M HN 0.406 nan 8.290 nan 0.000 0.410 6 K N -0.004 120.391 120.400 -0.008 0.000 2.032 6 K HA -0.212 4.108 4.320 -0.000 0.000 0.218 6 K C 1.964 178.559 176.600 -0.009 0.000 1.054 6 K CA 2.080 58.364 56.287 -0.005 0.000 0.941 6 K CB -0.435 32.066 32.500 0.002 0.000 0.720 6 K HN 0.355 nan 8.250 nan 0.000 0.449 7 A N 1.152 123.967 122.820 -0.008 0.000 1.930 7 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 7 A C 2.065 179.639 177.584 -0.016 0.000 1.175 7 A CA 1.365 53.396 52.037 -0.009 0.000 0.627 7 A CB -0.465 18.531 19.000 -0.007 0.000 0.815 7 A HN 0.252 nan 8.150 nan 0.000 0.443 8 R N -0.436 120.053 120.500 -0.020 0.000 2.154 8 R HA -0.256 4.084 4.340 -0.000 0.000 0.248 8 R C 2.084 178.364 176.300 -0.033 0.000 1.155 8 R CA 1.992 58.076 56.100 -0.027 0.000 0.979 8 R CB -0.149 30.135 30.300 -0.027 0.000 0.869 8 R HN 0.652 nan 8.270 nan 0.000 0.452 9 E N -0.387 119.794 120.200 -0.032 0.000 2.016 9 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 9 E C 1.800 178.381 176.600 -0.032 0.000 0.985 9 E CA 1.599 57.975 56.400 -0.039 0.000 0.802 9 E CB -0.154 29.523 29.700 -0.039 0.000 0.762 9 E HN 0.111 nan 8.360 nan 0.000 0.448 10 V N 1.924 121.826 119.914 -0.021 0.000 2.313 10 V HA -0.377 3.743 4.120 -0.000 0.000 0.253 10 V C 2.279 178.363 176.094 -0.016 0.000 1.070 10 V CA 2.279 64.571 62.300 -0.013 0.000 1.057 10 V CB -0.774 31.045 31.823 -0.006 0.000 0.653 10 V HN 0.249 nan 8.190 nan 0.000 0.450 11 K N 0.517 120.903 120.400 -0.023 0.000 1.978 11 K HA -0.180 4.140 4.320 -0.000 0.000 0.214 11 K C 2.201 178.778 176.600 -0.038 0.000 1.049 11 K CA 1.705 57.975 56.287 -0.029 0.000 0.939 11 K CB -0.652 31.826 32.500 -0.036 0.000 0.721 11 K HN 0.402 nan 8.250 nan 0.000 0.441 12 R N 0.832 121.301 120.500 -0.051 0.000 2.170 12 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 12 R C 2.383 178.653 176.300 -0.050 0.000 1.145 12 R CA 0.956 57.015 56.100 -0.068 0.000 0.984 12 R CB -0.491 29.763 30.300 -0.077 0.000 0.869 12 R HN -0.004 nan 8.270 nan 0.000 0.455 13 V N 0.524 120.421 119.914 -0.029 0.000 2.221 13 V HA -0.234 3.886 4.120 -0.000 0.000 0.240 13 V C 2.373 178.473 176.094 0.010 0.000 1.041 13 V CA 1.993 64.288 62.300 -0.009 0.000 0.991 13 V CB -0.962 30.858 31.823 -0.004 0.000 0.634 13 V HN 0.428 nan 8.190 nan 0.000 0.450 14 A N -0.295 122.532 122.820 0.011 0.000 1.927 14 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 14 A C 2.239 179.848 177.584 0.042 0.000 1.185 14 A CA 2.297 54.350 52.037 0.027 0.000 0.639 14 A CB -0.753 18.259 19.000 0.020 0.000 0.820 14 A HN 0.500 nan 8.150 nan 0.000 0.451 15 L N -0.950 120.284 121.223 0.017 0.000 1.955 15 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 15 L C 3.036 179.948 176.870 0.069 0.000 1.072 15 L CA 1.386 56.237 54.840 0.018 0.000 0.755 15 L CB -0.629 41.398 42.059 -0.055 0.000 0.888 15 L HN 0.431 nan 8.230 nan 0.000 0.432 16 A N -0.825 122.008 122.820 0.021 0.000 2.186 16 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 16 A C 1.632 179.341 177.584 0.209 0.000 1.159 16 A CA 1.817 53.911 52.037 0.095 0.000 0.680 16 A CB -0.502 18.510 19.000 0.020 0.000 0.787 16 A HN 0.476 nan 8.150 nan 0.000 0.467 17 D N 0.039 120.522 120.400 0.139 0.000 2.454 17 D HA -0.057 4.583 4.640 -0.000 0.000 0.247 17 D C 2.030 178.406 176.300 0.126 0.000 1.143 17 D CA 1.311 55.382 54.000 0.119 0.000 0.972 17 D CB -0.615 40.230 40.800 0.075 0.000 1.070 17 D HN 0.590 nan 8.370 nan 0.000 0.433 18 K N 0.092 120.561 120.400 0.116 0.000 2.052 18 K HA -0.262 4.058 4.320 -0.000 0.000 0.215 18 K C 2.076 178.758 176.600 0.137 0.000 1.053 18 K CA 1.550 57.905 56.287 0.113 0.000 0.934 18 K CB -0.576 32.000 32.500 0.125 0.000 0.717 18 K HN 0.181 nan 8.250 nan 0.000 0.450 19 Y N -0.323 120.027 120.300 0.083 0.000 2.226 19 Y HA -0.002 4.548 4.550 -0.000 0.000 0.275 19 Y C 2.292 178.290 175.900 0.164 0.000 1.087 19 Y CA 0.783 58.948 58.100 0.108 0.000 1.086 19 Y CB -0.564 37.964 38.460 0.113 0.000 1.026 19 Y HN -0.084 nan 8.280 nan 0.000 0.484 20 F N 0.645 120.727 119.950 0.219 0.000 2.032 20 F HA -0.306 4.221 4.527 -0.000 0.000 0.297 20 F C 2.273 178.102 175.800 0.050 0.000 1.125 20 F CA 1.801 59.871 58.000 0.117 0.000 1.202 20 F CB -1.117 37.936 39.000 0.088 0.000 0.958 20 F HN 0.080 nan 8.300 nan 0.000 0.491 21 A N -1.147 121.784 122.820 0.185 0.000 2.253 21 A HA -0.084 4.236 4.320 -0.000 0.000 0.203 21 A C 1.943 179.524 177.584 -0.004 0.000 1.272 21 A CA 1.337 53.407 52.037 0.055 0.000 0.847 21 A CB -0.796 18.252 19.000 0.079 0.000 0.772 21 A HN 0.543 nan 8.150 nan 0.000 0.494 22 K N -1.710 118.672 120.400 -0.030 0.000 2.550 22 K HA 0.190 4.510 4.320 -0.000 0.000 0.205 22 K C 1.563 178.095 176.600 -0.114 0.000 1.429 22 K CA -0.009 56.234 56.287 -0.074 0.000 0.997 22 K CB 0.451 32.897 32.500 -0.090 0.000 1.328 22 K HN 0.347 nan 8.250 nan 0.000 0.546 23 R N -0.560 119.864 120.500 -0.127 0.000 2.453 23 R HA 0.299 4.639 4.340 -0.000 0.000 0.233 23 R C 1.058 177.261 176.300 -0.161 0.000 0.895 23 R CA 0.496 56.518 56.100 -0.130 0.000 1.028 23 R CB 1.046 31.267 30.300 -0.133 0.000 1.255 23 R HN -0.005 nan 8.270 nan 0.000 0.571 24 A N 2.015 124.654 122.820 -0.300 0.000 2.268 24 A HA -0.018 4.302 4.320 -0.000 0.000 0.221 24 A C 1.177 178.544 177.584 -0.362 0.000 1.287 24 A CA 0.399 52.099 52.037 -0.563 0.000 0.902 24 A CB -0.126 17.925 19.000 -1.582 0.000 0.877 24 A HN 0.190 nan 8.150 nan 0.000 0.487 25 E N 0.237 120.310 120.200 -0.212 0.000 2.318 25 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 25 E C 1.915 178.450 176.600 -0.109 0.000 0.998 25 E CA 0.710 57.024 56.400 -0.143 0.000 0.859 25 E CB -0.807 28.829 29.700 -0.107 0.000 0.812 25 E HN 0.818 nan 8.360 nan 0.000 0.492 26 L N 1.123 122.285 121.223 -0.102 0.000 2.189 26 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 26 L C 2.216 179.054 176.870 -0.054 0.000 1.097 26 L CA 1.996 56.795 54.840 -0.068 0.000 0.764 26 L CB -0.845 41.187 42.059 -0.046 0.000 0.900 26 L HN -0.053 nan 8.230 nan 0.000 0.436 27 K N 2.153 122.513 120.400 -0.067 0.000 2.000 27 K HA -0.161 4.159 4.320 -0.000 0.000 0.218 27 K C 1.922 178.503 176.600 -0.031 0.000 1.053 27 K CA 1.884 58.146 56.287 -0.042 0.000 0.946 27 K CB -1.016 31.449 32.500 -0.058 0.000 0.723 27 K HN 0.334 nan 8.250 nan 0.000 0.446 28 A N 0.254 123.048 122.820 -0.043 0.000 2.252 28 A HA 0.185 4.505 4.320 -0.000 0.000 0.207 28 A C 1.736 179.295 177.584 -0.040 0.000 1.194 28 A CA 0.373 52.390 52.037 -0.035 0.000 0.809 28 A CB -0.629 18.349 19.000 -0.036 0.000 0.814 28 A HN 0.391 nan 8.150 nan 0.000 0.482 29 I N -1.875 118.667 120.570 -0.048 0.000 2.900 29 I HA 0.059 4.229 4.170 -0.000 0.000 0.251 29 I C 1.639 177.715 176.117 -0.068 0.000 1.102 29 I CA 0.697 61.961 61.300 -0.060 0.000 1.457 29 I CB 0.023 37.983 38.000 -0.067 0.000 1.285 29 I HN 0.215 nan 8.210 nan 0.000 0.459 30 I N -0.795 119.741 120.570 -0.057 0.000 3.565 30 I HA 0.072 4.242 4.170 -0.000 0.000 0.287 30 I C 1.394 177.523 176.117 0.020 0.000 1.193 30 I CA 0.537 61.800 61.300 -0.062 0.000 1.402 30 I CB -0.095 37.852 38.000 -0.088 0.000 1.284 30 I HN -0.157 nan 8.210 nan 0.000 0.454 31 S N 2.787 118.511 115.700 0.039 0.000 3.593 31 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 31 S C -0.146 174.478 174.600 0.040 0.000 1.333 31 S CA 0.048 58.286 58.200 0.063 0.000 1.164 31 S CB -1.393 61.837 63.200 0.051 0.000 1.281 31 S HN 0.527 nan 8.310 nan 0.000 0.457 32 D N -1.386 119.035 120.400 0.036 0.000 3.831 32 D HA 0.074 4.714 4.640 -0.000 0.000 0.327 32 D C -0.918 175.398 176.300 0.027 0.000 1.505 32 D CA -0.490 53.524 54.000 0.023 0.000 0.976 32 D CB 0.722 41.524 40.800 0.004 0.000 1.421 32 D HN -0.040 nan 8.370 nan 0.000 0.624 33 V N 1.945 121.866 119.914 0.012 0.000 2.356 33 V HA 0.420 4.540 4.120 -0.000 0.000 0.258 33 V C -0.281 175.813 176.094 -0.001 0.000 1.065 33 V CA 0.081 62.388 62.300 0.012 0.000 0.935 33 V CB -1.261 30.566 31.823 0.007 0.000 1.061 33 V HN 0.674 nan 8.190 nan 0.000 0.484 34 N N 3.466 122.168 118.700 0.004 0.000 3.453 34 N HA 0.536 5.276 4.740 -0.000 0.000 0.350 34 N C -0.287 175.214 175.510 -0.015 0.000 1.449 34 N CA -0.252 52.783 53.050 -0.025 0.000 0.863 34 N CB 0.707 39.154 38.487 -0.066 0.000 2.022 34 N HN 0.557 nan 8.380 nan 0.000 0.473 41 W N 0.879 122.177 121.300 -0.002 0.000 3.022 41 W HA 0.309 4.969 4.660 -0.000 0.000 0.335 41 W C -0.073 176.447 176.519 0.002 0.000 1.133 41 W CA -0.750 56.595 57.345 -0.001 0.000 1.219 41 W CB 2.475 31.933 29.460 -0.002 0.000 1.409 41 W HN 0.711 nan 8.180 nan 0.000 0.507 42 N N 1.822 120.411 118.700 -0.185 0.000 2.173 42 N HA -0.108 4.631 4.740 -0.000 0.000 0.184 42 N C 1.715 177.181 175.510 -0.073 0.000 1.025 42 N CA 1.575 54.544 53.050 -0.136 0.000 0.852 42 N CB 0.184 38.539 38.487 -0.220 0.000 0.998 42 N HN 0.535 nan 8.380 nan 0.000 0.427 43 A N 0.661 123.401 122.820 -0.134 0.000 1.978 43 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 43 A C 2.353 180.014 177.584 0.128 0.000 1.170 43 A CA 1.156 53.200 52.037 0.013 0.000 0.636 43 A CB -0.478 18.553 19.000 0.051 0.000 0.810 43 A HN 0.192 nan 8.150 nan 0.000 0.448 44 V N -0.925 119.127 119.914 0.231 0.000 2.649 44 V HA -0.056 4.064 4.120 -0.000 0.000 0.248 44 V C 2.184 178.352 176.094 0.123 0.000 1.054 44 V CA 1.408 63.828 62.300 0.200 0.000 1.073 44 V CB -0.391 31.582 31.823 0.252 0.000 0.699 44 V HN 0.591 nan 8.190 nan 0.000 0.463 45 L N -0.480 120.809 121.223 0.109 0.000 2.650 45 L HA 0.086 4.425 4.340 -0.000 0.000 0.235 45 L C 1.929 178.832 176.870 0.054 0.000 1.149 45 L CA 0.946 55.830 54.840 0.073 0.000 0.887 45 L CB -0.228 41.867 42.059 0.060 0.000 1.021 45 L HN 0.120 nan 8.230 nan 0.000 0.441 46 K N -1.447 118.985 120.400 0.054 0.000 2.436 46 K HA 0.154 4.474 4.320 -0.000 0.000 0.198 46 K C 1.524 178.158 176.600 0.056 0.000 1.174 46 K CA 0.224 56.537 56.287 0.043 0.000 0.951 46 K CB -0.052 32.461 32.500 0.022 0.000 1.040 46 K HN 0.152 nan 8.250 nan 0.000 0.536 47 L N 2.626 123.891 121.223 0.070 0.000 2.027 47 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 47 L C 1.838 178.765 176.870 0.096 0.000 1.074 47 L CA 1.960 56.848 54.840 0.079 0.000 0.745 47 L CB -0.639 41.470 42.059 0.084 0.000 0.898 47 L HN 0.116 nan 8.230 nan 0.000 0.433 48 Q N -0.132 119.725 119.800 0.095 0.000 2.315 48 Q HA -0.171 4.169 4.340 -0.000 0.000 0.213 48 Q C 0.578 176.680 176.000 0.170 0.000 0.994 48 Q CA 1.731 57.606 55.803 0.121 0.000 0.906 48 Q CB -2.303 26.490 28.738 0.091 0.000 0.918 48 Q HN 0.624 nan 8.270 nan 0.000 0.427 49 T N -0.709 113.916 114.554 0.118 0.000 2.723 49 T HA 0.543 4.893 4.350 -0.000 0.000 0.297 49 T C 0.596 175.342 174.700 0.077 0.000 0.925 49 T CA -0.099 62.059 62.100 0.097 0.000 1.030 49 T CB 0.768 69.673 68.868 0.061 0.000 0.905 49 T HN 0.561 nan 8.240 nan 0.000 0.502 50 L N 0.587 121.851 121.223 0.069 0.000 2.203 50 L HA 0.276 4.616 4.340 -0.000 0.000 0.254 50 L C -1.162 175.692 176.870 -0.027 0.000 1.162 50 L CA -0.729 54.127 54.840 0.027 0.000 1.407 50 L CB -1.078 41.012 42.059 0.052 0.000 2.645 50 L HN 0.400 nan 8.230 nan 0.000 0.525 51 P HA 0.031 nan 4.420 nan 0.000 0.219 51 P C 1.089 178.285 177.300 -0.174 0.000 1.154 51 P CA 1.299 64.326 63.100 -0.122 0.000 0.826 51 P CB 0.296 31.962 31.700 -0.057 0.000 0.795 52 R N 0.543 120.939 120.500 -0.173 0.000 3.864 52 R HA -0.284 4.056 4.340 -0.000 0.000 0.295 52 R C 1.292 177.448 176.300 -0.239 0.000 0.444 52 R CA 2.695 58.692 56.100 -0.172 0.000 1.092 52 R CB -2.327 27.909 30.300 -0.107 0.000 0.912 52 R HN 0.057 nan 8.270 nan 0.000 0.587 53 D N -0.190 120.102 120.400 -0.180 0.000 2.280 53 D HA -0.069 4.571 4.640 -0.000 0.000 0.206 53 D C 0.371 176.535 176.300 -0.226 0.000 0.988 53 D CA 1.714 55.612 54.000 -0.169 0.000 0.886 53 D CB -0.193 40.533 40.800 -0.122 0.000 0.914 53 D HN 0.326 nan 8.370 nan 0.000 0.473 54 S N -0.014 115.501 115.700 -0.309 0.000 3.483 54 S HA 0.399 4.869 4.470 -0.000 0.000 0.274 54 S C -0.645 173.414 174.600 -0.902 0.000 1.289 54 S CA -0.440 57.534 58.200 -0.378 0.000 0.938 54 S CB -0.351 62.710 63.200 -0.233 0.000 1.453 54 S HN -0.021 nan 8.310 nan 0.000 0.494 55 S N 4.119 119.460 115.700 -0.598 0.000 2.565 55 S HA 0.481 4.951 4.470 -0.000 0.000 0.269 55 S C -2.188 172.348 174.600 -0.108 0.000 1.153 55 S CA -0.917 56.927 58.200 -0.593 0.000 0.835 55 S CB 2.029 64.925 63.200 -0.506 0.000 1.122 55 S HN 0.427 nan 8.310 nan 0.000 0.462 56 P HA 0.004 nan 4.420 nan 0.000 0.214 56 P C 0.668 177.978 177.300 0.017 0.000 1.162 56 P CA 0.962 64.107 63.100 0.075 0.000 0.874 56 P CB -0.104 31.674 31.700 0.130 0.000 0.784 57 S N -0.081 115.630 115.700 0.019 0.000 2.954 57 S HA 0.099 4.569 4.470 -0.000 0.000 0.234 57 S C 1.364 175.941 174.600 -0.039 0.000 0.978 57 S CA 0.236 58.431 58.200 -0.007 0.000 1.045 57 S CB -0.812 62.393 63.200 0.008 0.000 0.807 57 S HN 0.211 nan 8.310 nan 0.000 0.508 58 R N 0.050 120.516 120.500 -0.056 0.000 2.419 58 R HA 0.182 4.522 4.340 -0.000 0.000 0.235 58 R C 0.068 176.321 176.300 -0.078 0.000 0.899 58 R CA -0.015 56.039 56.100 -0.075 0.000 1.048 58 R CB 0.436 30.676 30.300 -0.101 0.000 1.182 58 R HN 0.403 nan 8.270 nan 0.000 0.544 59 Q N 1.469 121.225 119.800 -0.073 0.000 2.296 59 Q HA 0.088 4.428 4.340 -0.000 0.000 0.262 59 Q C 0.390 176.315 176.000 -0.126 0.000 0.981 59 Q CA 0.139 55.890 55.803 -0.087 0.000 0.905 59 Q CB 1.088 29.785 28.738 -0.068 0.000 1.186 59 Q HN 0.236 nan 8.270 nan 0.000 0.399 60 R N 2.377 122.786 120.500 -0.151 0.000 2.468 60 R HA 0.194 4.534 4.340 -0.000 0.000 0.280 60 R C 0.283 176.386 176.300 -0.328 0.000 0.963 60 R CA 0.177 56.151 56.100 -0.208 0.000 1.083 60 R CB -0.060 30.141 30.300 -0.165 0.000 1.200 60 R HN 0.781 nan 8.270 nan 0.000 0.541 61 N N 0.979 119.482 118.700 -0.328 0.000 3.826 61 N HA -0.349 4.391 4.740 -0.000 0.000 0.217 61 N C -1.030 174.317 175.510 -0.272 0.000 0.197 61 N CA 2.122 54.895 53.050 -0.461 0.000 2.951 61 N CB -0.794 36.893 38.487 -1.334 0.000 1.282 61 N HN 0.345 nan 8.380 nan 0.000 0.338 62 R N -1.137 119.181 120.500 -0.304 0.000 1.008 62 R HA -0.146 4.194 4.340 -0.000 0.000 0.429 62 R C -0.497 175.879 176.300 0.126 0.000 1.364 62 R CA 0.416 56.480 56.100 -0.060 0.000 1.225 62 R CB -1.486 28.793 30.300 -0.036 0.000 3.501 62 R HN 0.663 nan 8.270 nan 0.000 0.510 63 C N 3.088 122.496 119.300 0.179 0.000 2.523 63 C HA 0.020 4.480 4.460 -0.000 0.000 0.406 63 C C 2.217 177.301 174.990 0.158 0.000 1.449 63 C CA 0.307 59.454 59.018 0.215 0.000 1.588 63 C CB 0.045 27.870 27.740 0.141 0.000 2.514 63 C HN 0.882 nan 8.230 nan 0.000 0.606 64 R N 3.107 123.712 120.500 0.176 0.000 2.122 64 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 64 R C 2.255 178.602 176.300 0.079 0.000 1.129 64 R CA 2.815 58.988 56.100 0.122 0.000 0.925 64 R CB -0.599 29.766 30.300 0.109 0.000 0.850 64 R HN 0.946 nan 8.270 nan 0.000 0.431 65 Q N -1.196 118.645 119.800 0.067 0.000 1.956 65 Q HA -0.171 4.169 4.340 -0.000 0.000 0.208 65 Q C 1.885 177.911 176.000 0.044 0.000 0.998 65 Q CA 3.026 58.857 55.803 0.046 0.000 0.855 65 Q CB -0.189 28.570 28.738 0.034 0.000 0.928 65 Q HN 0.670 nan 8.270 nan 0.000 0.418 66 T N -4.638 109.945 114.554 0.049 0.000 3.139 66 T HA 0.351 4.701 4.350 -0.000 0.000 0.226 66 T C 1.224 175.953 174.700 0.047 0.000 1.010 66 T CA 0.519 62.644 62.100 0.043 0.000 1.487 66 T CB -0.041 68.851 68.868 0.041 0.000 1.204 66 T HN 0.413 nan 8.240 nan 0.000 0.437 67 G N 0.364 109.199 108.800 0.059 0.000 4.251 67 G HA2 0.057 4.017 3.960 -0.000 0.000 0.221 67 G HA3 0.057 4.017 3.960 -0.000 0.000 0.221 67 G C 0.006 174.936 174.900 0.051 0.000 0.836 67 G CA -0.497 44.634 45.100 0.051 0.000 1.033 67 G HN 0.607 nan 8.290 nan 0.000 0.759 68 R N 1.696 122.240 120.500 0.073 0.000 2.486 68 R HA 0.149 4.489 4.340 -0.000 0.000 0.303 68 R C -0.411 175.936 176.300 0.079 0.000 0.958 68 R CA -0.249 55.901 56.100 0.083 0.000 1.077 68 R CB 0.841 31.202 30.300 0.101 0.000 0.921 68 R HN 0.114 nan 8.270 nan 0.000 0.406 69 P HA -0.214 nan 4.420 nan 0.000 0.211 69 P C 0.493 177.758 177.300 -0.058 0.000 1.179 69 P CA 1.406 64.472 63.100 -0.056 0.000 0.910 69 P CB -0.149 31.494 31.700 -0.096 0.000 0.785 70 H N 0.564 119.657 119.070 0.037 0.000 2.568 70 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 70 H C 1.240 176.642 175.328 0.124 0.000 1.033 70 H CA 1.662 57.747 56.048 0.062 0.000 1.148 70 H CB -1.336 28.454 29.762 0.048 0.000 1.446 70 H HN 0.162 nan 8.280 nan 0.000 0.638 71 G N 0.989 109.951 108.800 0.269 0.000 2.193 71 G HA2 0.051 4.011 3.960 -0.000 0.000 0.275 71 G HA3 0.051 4.011 3.960 -0.000 0.000 0.275 71 G C -0.813 174.254 174.900 0.278 0.000 0.882 71 G CA 0.431 45.656 45.100 0.208 0.000 1.135 71 G HN 0.258 nan 8.290 nan 0.000 0.349 72 F N 2.665 122.661 119.950 0.076 0.000 2.608 72 F HA 0.623 5.150 4.527 -0.000 0.000 0.309 72 F C -0.995 174.852 175.800 0.078 0.000 1.103 72 F CA -1.260 56.780 58.000 0.067 0.000 0.954 72 F CB 1.670 40.694 39.000 0.041 0.000 1.267 72 F HN 0.214 nan 8.300 nan 0.000 0.444 73 L N 7.287 128.089 121.223 -0.701 0.000 2.457 73 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 73 L C 0.882 177.331 176.870 -0.702 0.000 0.979 73 L CA -0.712 53.870 54.840 -0.431 0.000 0.857 73 L CB 1.916 43.955 42.059 -0.034 0.000 1.213 73 L HN 0.770 nan 8.230 nan 0.000 0.418 74 R N 0.956 121.141 120.500 -0.524 0.000 2.119 74 R HA -0.272 4.068 4.340 -0.000 0.000 0.246 74 R C 1.867 177.984 176.300 -0.305 0.000 1.146 74 R CA 1.921 57.833 56.100 -0.314 0.000 0.962 74 R CB -0.094 30.172 30.300 -0.056 0.000 0.863 74 R HN 0.400 nan 8.270 nan 0.000 0.442 75 K N 0.841 121.007 120.400 -0.390 0.000 2.000 75 K HA -0.179 4.141 4.320 -0.000 0.000 0.218 75 K C 1.633 177.873 176.600 -0.600 0.000 1.053 75 K CA 1.994 57.928 56.287 -0.588 0.000 0.946 75 K CB -0.439 31.473 32.500 -0.979 0.000 0.723 75 K HN 0.173 nan 8.250 nan 0.000 0.446 76 F N -1.352 118.508 119.950 -0.152 0.000 2.619 76 F HA 0.288 4.815 4.527 -0.000 0.000 0.293 76 F C 1.692 177.406 175.800 -0.144 0.000 1.119 76 F CA 0.328 58.255 58.000 -0.122 0.000 1.445 76 F CB 0.047 38.985 39.000 -0.104 0.000 1.119 76 F HN 0.329 nan 8.300 nan 0.000 0.573 77 G N 0.709 109.423 108.800 -0.143 0.000 2.184 77 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 77 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 77 G C -0.020 174.836 174.900 -0.072 0.000 0.975 77 G CA 0.127 45.119 45.100 -0.181 0.000 0.642 77 G HN 0.180 nan 8.290 nan 0.000 0.536 78 L N 0.939 122.133 121.223 -0.048 0.000 2.376 78 L HA 0.783 5.123 4.340 -0.000 0.000 0.267 78 L C 1.294 178.179 176.870 0.025 0.000 1.035 78 L CA -0.049 54.809 54.840 0.030 0.000 0.800 78 L CB 1.396 43.471 42.059 0.027 0.000 1.290 78 L HN 0.403 nan 8.230 nan 0.000 0.462 79 S N -0.500 115.248 115.700 0.080 0.000 2.617 79 S HA 0.264 4.734 4.470 -0.000 0.000 0.269 79 S C 1.094 175.723 174.600 0.048 0.000 1.292 79 S CA -0.292 57.969 58.200 0.102 0.000 1.010 79 S CB 0.641 63.906 63.200 0.108 0.000 0.944 79 S HN 0.668 nan 8.310 nan 0.000 0.536 80 R N 0.660 121.197 120.500 0.062 0.000 2.154 80 R HA -0.152 4.188 4.340 -0.000 0.000 0.248 80 R C 1.488 177.791 176.300 0.004 0.000 1.155 80 R CA 1.920 58.040 56.100 0.033 0.000 0.979 80 R CB -0.799 29.531 30.300 0.050 0.000 0.869 80 R HN 0.767 nan 8.270 nan 0.000 0.452 81 I N 0.875 121.453 120.570 0.013 0.000 2.188 81 I HA -0.180 3.990 4.170 -0.000 0.000 0.237 81 I C 1.995 178.098 176.117 -0.022 0.000 1.073 81 I CA 0.914 62.213 61.300 -0.002 0.000 1.359 81 I CB -0.339 37.667 38.000 0.011 0.000 1.083 81 I HN 0.042 nan 8.210 nan 0.000 0.412 82 K N 0.955 121.347 120.400 -0.012 0.000 2.144 82 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 82 K C 2.063 178.619 176.600 -0.073 0.000 1.047 82 K CA 1.170 57.441 56.287 -0.027 0.000 0.927 82 K CB -1.219 31.279 32.500 -0.004 0.000 0.716 82 K HN 0.231 nan 8.250 nan 0.000 0.454 83 V N 1.299 121.148 119.914 -0.108 0.000 2.255 83 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 83 V C 2.698 178.669 176.094 -0.204 0.000 1.051 83 V CA 2.182 64.341 62.300 -0.234 0.000 1.018 83 V CB -0.516 31.134 31.823 -0.287 0.000 0.641 83 V HN 0.368 nan 8.190 nan 0.000 0.445 84 R N -0.040 120.384 120.500 -0.127 0.000 2.082 84 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 84 R C 2.368 178.621 176.300 -0.078 0.000 1.136 84 R CA 2.302 58.346 56.100 -0.093 0.000 0.935 84 R CB -0.367 29.901 30.300 -0.054 0.000 0.842 84 R HN 0.620 nan 8.270 nan 0.000 0.430 85 E N -0.344 119.820 120.200 -0.061 0.000 2.033 85 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 85 E C 1.945 178.513 176.600 -0.054 0.000 1.011 85 E CA 1.689 58.061 56.400 -0.046 0.000 0.815 85 E CB -0.198 29.483 29.700 -0.032 0.000 0.755 85 E HN 0.533 nan 8.360 nan 0.000 0.451 86 A N 1.183 123.961 122.820 -0.070 0.000 1.845 86 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 86 A C 2.363 179.895 177.584 -0.087 0.000 1.195 86 A CA 1.742 53.736 52.037 -0.071 0.000 0.616 86 A CB -0.817 18.135 19.000 -0.079 0.000 0.832 86 A HN 0.330 nan 8.150 nan 0.000 0.443 87 A N -1.632 121.106 122.820 -0.136 0.000 2.234 87 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 87 A C 1.944 179.479 177.584 -0.082 0.000 1.167 87 A CA 1.779 53.733 52.037 -0.139 0.000 0.698 87 A CB -0.439 18.430 19.000 -0.218 0.000 0.779 87 A HN 0.431 nan 8.150 nan 0.000 0.475 88 M N -1.621 117.941 119.600 -0.064 0.000 2.501 88 M HA 0.128 4.608 4.480 -0.000 0.000 0.261 88 M C 1.932 178.214 176.300 -0.030 0.000 1.129 88 M CA 0.930 56.205 55.300 -0.041 0.000 1.126 88 M CB -0.580 31.999 32.600 -0.036 0.000 1.359 88 M HN 0.426 nan 8.290 nan 0.000 0.471 89 R N -0.849 119.632 120.500 -0.031 0.000 2.206 89 R HA 0.217 4.557 4.340 -0.000 0.000 0.198 89 R C 1.072 177.361 176.300 -0.018 0.000 0.986 89 R CA 0.836 56.923 56.100 -0.021 0.000 1.029 89 R CB 0.396 30.685 30.300 -0.019 0.000 0.966 89 R HN 0.472 nan 8.270 nan 0.000 0.487 90 G N 0.631 109.417 108.800 -0.023 0.000 2.164 90 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.154 90 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.154 90 G C 0.478 175.370 174.900 -0.014 0.000 1.014 90 G CA -0.220 44.870 45.100 -0.016 0.000 0.683 90 G HN 0.177 nan 8.290 nan 0.000 0.500 91 E N -0.115 120.072 120.200 -0.022 0.000 2.204 91 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 91 E C 1.162 177.757 176.600 -0.009 0.000 0.989 91 E CA 0.715 57.106 56.400 -0.016 0.000 0.824 91 E CB 0.381 30.066 29.700 -0.025 0.000 0.756 91 E HN 0.684 nan 8.360 nan 0.000 0.477 92 I N 3.758 124.314 120.570 -0.025 0.000 2.330 92 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 92 I C -2.196 173.934 176.117 0.022 0.000 1.001 92 I CA -2.272 59.028 61.300 0.000 0.000 1.193 92 I CB 1.584 39.533 38.000 -0.085 0.000 1.345 92 I HN -0.209 nan 8.210 nan 0.000 0.461 93 P HA 0.157 nan 4.420 nan 0.000 0.275 93 P C 0.771 178.105 177.300 0.056 0.000 1.227 93 P CA 0.272 63.397 63.100 0.042 0.000 0.781 93 P CB 1.427 33.150 31.700 0.038 0.000 0.906 94 G N 1.547 110.370 108.800 0.038 0.000 2.284 94 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.261 94 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.261 94 G C -0.095 174.833 174.900 0.047 0.000 0.997 94 G CA 0.190 45.315 45.100 0.040 0.000 0.621 94 G HN 0.590 nan 8.290 nan 0.000 0.534 95 L N 1.681 122.936 121.223 0.053 0.000 2.313 95 L HA 0.690 5.030 4.340 -0.000 0.000 0.282 95 L C 0.426 177.302 176.870 0.009 0.000 1.092 95 L CA 0.332 55.196 54.840 0.041 0.000 0.831 95 L CB 0.659 42.724 42.059 0.009 0.000 1.159 95 L HN 0.604 nan 8.230 nan 0.000 0.442 96 K N 2.925 123.336 120.400 0.018 0.000 2.499 96 K HA 0.502 4.822 4.320 -0.000 0.000 0.277 96 K C -0.976 175.641 176.600 0.028 0.000 1.025 96 K CA -1.116 55.180 56.287 0.015 0.000 0.900 96 K CB 0.880 33.392 32.500 0.020 0.000 1.494 96 K HN -0.002 nan 8.250 nan 0.000 0.442 97 K N 1.387 121.804 120.400 0.028 0.000 2.366 97 K HA 0.079 4.399 4.320 -0.000 0.000 0.279 97 K C -0.040 176.607 176.600 0.078 0.000 1.098 97 K CA 0.359 56.672 56.287 0.045 0.000 1.087 97 K CB 0.068 32.587 32.500 0.033 0.000 0.901 97 K HN 0.690 nan 8.250 nan 0.000 0.463 98 A N 2.895 125.783 122.820 0.114 0.000 2.425 98 A HA 0.376 4.696 4.320 -0.000 0.000 0.242 98 A C -0.007 177.735 177.584 0.262 0.000 1.077 98 A CA -0.065 52.085 52.037 0.190 0.000 0.781 98 A CB 0.268 19.401 19.000 0.221 0.000 1.020 98 A HN 0.758 nan 8.150 nan 0.000 0.494 99 S N -0.365 115.565 115.700 0.383 0.000 2.602 99 S HA 0.585 5.055 4.470 -0.000 0.000 0.301 99 S C -0.958 173.908 174.600 0.444 0.000 1.091 99 S CA -0.276 58.107 58.200 0.306 0.000 0.895 99 S CB -0.373 62.895 63.200 0.112 0.000 1.090 99 S HN 2.090 nan 8.310 nan 0.000 0.449 100 W N 0.000 121.303 121.300 0.004 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.004 0.000 1.226 100 W CB 0.000 29.463 29.460 0.005 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535