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 1b20_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP DNYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGSTW READINYTSG FRNSDRILYS SDWLIYKTTD DATA SEQUENCE HYQTFTKIR 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.974 176.000 -0.044 0.000 1.003 2 Q CA 0.000 55.785 55.803 -0.029 0.000 1.022 2 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 3 V N 1.658 121.539 119.914 -0.056 0.000 2.488 3 V HA 0.381 4.502 4.120 0.000 0.000 0.277 3 V C 0.919 176.968 176.094 -0.076 0.000 1.046 3 V CA -0.196 62.056 62.300 -0.081 0.000 0.986 3 V CB 0.946 32.712 31.823 -0.095 0.000 0.989 3 V HN 0.333 nan 8.190 nan 0.000 0.475 4 I N 6.317 126.830 120.570 -0.095 0.000 2.269 4 I HA 0.288 4.458 4.170 0.000 0.000 0.293 4 I C 0.536 176.627 176.117 -0.043 0.000 1.106 4 I CA 0.029 61.291 61.300 -0.064 0.000 1.248 4 I CB 0.276 38.218 38.000 -0.098 0.000 1.444 4 I HN 0.874 nan 8.210 nan 0.000 0.497 5 N N 3.109 121.789 118.700 -0.034 0.000 2.193 5 N HA 0.003 4.743 4.740 0.000 0.000 0.236 5 N C -0.004 175.471 175.510 -0.058 0.000 1.347 5 N CA -0.377 52.661 53.050 -0.021 0.000 0.812 5 N CB 0.165 38.600 38.487 -0.086 0.000 1.297 5 N HN 0.457 nan 8.380 nan 0.000 0.499 6 T N -3.185 111.344 114.554 -0.042 0.000 2.912 6 T HA 0.461 4.811 4.350 0.000 0.000 0.280 6 T C 0.935 175.604 174.700 -0.053 0.000 0.989 6 T CA -0.577 61.488 62.100 -0.058 0.000 0.995 6 T CB 0.625 69.507 68.868 0.024 0.000 1.077 6 T HN -0.148 nan 8.240 nan 0.000 0.531 7 F N 0.757 120.737 119.950 0.051 0.000 2.095 7 F HA -0.057 4.470 4.527 0.000 0.000 0.298 7 F C 2.424 178.254 175.800 0.050 0.000 1.104 7 F CA 1.676 59.707 58.000 0.052 0.000 1.232 7 F CB -0.474 38.551 39.000 0.041 0.000 0.987 7 F HN 0.603 nan 8.300 nan 0.000 0.475 8 D N -0.533 120.002 120.400 0.224 0.000 2.144 8 D HA -0.091 4.549 4.640 0.000 0.000 0.200 8 D C 2.500 178.865 176.300 0.110 0.000 0.978 8 D CA 1.418 55.502 54.000 0.140 0.000 0.833 8 D CB -0.814 40.047 40.800 0.102 0.000 0.961 8 D HN 0.358 nan 8.370 nan 0.000 0.470 9 G N 0.941 109.797 108.800 0.093 0.000 2.421 9 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 9 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 9 G C 1.876 176.844 174.900 0.113 0.000 1.171 9 G CA 0.620 45.775 45.100 0.091 0.000 0.775 9 G HN 0.211 nan 8.290 nan 0.000 0.543 10 V N 1.427 121.390 119.914 0.083 0.000 2.379 10 V HA -0.037 4.083 4.120 0.000 0.000 0.245 10 V C 3.293 179.439 176.094 0.087 0.000 1.044 10 V CA 1.793 64.131 62.300 0.062 0.000 1.036 10 V CB -0.717 31.105 31.823 -0.001 0.000 0.664 10 V HN 0.465 nan 8.190 nan 0.000 0.453 11 A N 0.118 123.006 122.820 0.114 0.000 1.902 11 A HA -0.258 4.062 4.320 0.000 0.000 0.217 11 A C 1.990 179.625 177.584 0.084 0.000 1.181 11 A CA 2.114 54.222 52.037 0.120 0.000 0.623 11 A CB -0.623 18.464 19.000 0.145 0.000 0.818 11 A HN 0.527 nan 8.150 nan 0.000 0.443 12 D N -1.865 118.584 120.400 0.082 0.000 2.144 12 D HA -0.132 4.509 4.640 0.000 0.000 0.200 12 D C 1.669 177.982 176.300 0.023 0.000 0.978 12 D CA 1.328 55.349 54.000 0.035 0.000 0.833 12 D CB -0.423 40.403 40.800 0.044 0.000 0.961 12 D HN 0.591 nan 8.370 nan 0.000 0.470 13 Y N 1.307 121.603 120.300 -0.007 0.000 2.145 13 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 13 Y C 2.281 178.147 175.900 -0.058 0.000 1.145 13 Y CA 1.258 59.389 58.100 0.052 0.000 1.148 13 Y CB -0.378 38.110 38.460 0.047 0.000 0.981 13 Y HN -0.104 nan 8.280 nan 0.000 0.507 14 L N -0.140 121.135 121.223 0.087 0.000 2.042 14 L HA -0.310 4.030 4.340 0.000 0.000 0.210 14 L C 2.421 179.022 176.870 -0.449 0.000 1.076 14 L CA 1.787 56.548 54.840 -0.131 0.000 0.749 14 L CB -0.576 41.453 42.059 -0.050 0.000 0.893 14 L HN 0.314 nan 8.230 nan 0.000 0.432 15 Q N -1.280 118.354 119.800 -0.277 0.000 2.369 15 Q HA -0.108 4.233 4.340 0.000 0.000 0.206 15 Q C 1.918 177.535 176.000 -0.639 0.000 0.963 15 Q CA 1.484 57.073 55.803 -0.356 0.000 0.894 15 Q CB 0.106 28.780 28.738 -0.105 0.000 0.965 15 Q HN 0.527 nan 8.270 nan 0.000 0.475 16 T N -0.944 113.187 114.554 -0.706 0.000 3.021 16 T HA -0.005 4.345 4.350 0.000 0.000 0.245 16 T C 0.868 174.825 174.700 -1.238 0.000 1.028 16 T CA 0.671 62.227 62.100 -0.907 0.000 1.139 16 T CB -0.016 68.310 68.868 -0.902 0.000 0.884 16 T HN 0.247 nan 8.240 nan 0.000 0.457 17 Y N 0.166 119.934 120.300 -0.888 0.000 2.458 17 Y HA 0.271 4.821 4.550 0.000 0.000 0.254 17 Y C 0.432 175.969 175.900 -0.605 0.000 1.120 17 Y CA -0.644 57.031 58.100 -0.707 0.000 1.282 17 Y CB -0.382 37.645 38.460 -0.722 0.000 1.109 17 Y HN 0.369 nan 8.280 nan 0.000 0.526 18 H N 0.409 119.140 119.070 -0.566 0.000 2.770 18 H HA -0.202 4.354 4.556 0.000 0.000 0.309 18 H C -0.341 174.891 175.328 -0.161 0.000 1.206 18 H CA 0.775 56.288 56.048 -0.893 0.000 1.147 18 H CB -1.679 27.734 29.762 -0.581 0.000 1.422 18 H HN 0.448 nan 8.280 nan 0.000 0.420 19 K N -1.420 118.995 120.400 0.025 0.000 2.736 19 K HA 0.479 4.799 4.320 0.000 0.000 0.290 19 K C -1.331 175.371 176.600 0.170 0.000 1.033 19 K CA -1.161 55.250 56.287 0.207 0.000 0.852 19 K CB 1.283 33.907 32.500 0.205 0.000 1.494 19 K HN 0.014 nan 8.250 nan 0.000 0.378 20 L N 1.644 122.913 121.223 0.076 0.000 2.439 20 L HA 0.450 4.790 4.340 0.000 0.000 0.261 20 L C -1.857 174.951 176.870 -0.103 0.000 1.153 20 L CA -1.964 52.830 54.840 -0.077 0.000 0.808 20 L CB 0.527 42.464 42.059 -0.203 0.000 1.126 20 L HN 0.600 nan 8.230 nan 0.000 0.460 21 P HA 0.010 nan 4.420 nan 0.000 0.271 21 P C -0.540 176.657 177.300 -0.171 0.000 1.244 21 P CA -0.258 62.409 63.100 -0.721 0.000 0.793 21 P CB 0.581 31.699 31.700 -0.970 0.000 0.984 22 D N -0.176 120.126 120.400 -0.164 0.000 2.378 22 D HA -0.092 4.548 4.640 0.000 0.000 0.227 22 D C 1.296 177.546 176.300 -0.084 0.000 1.012 22 D CA 0.674 54.630 54.000 -0.074 0.000 0.905 22 D CB -0.493 40.267 40.800 -0.067 0.000 0.895 22 D HN 0.470 nan 8.370 nan 0.000 0.532 23 N N -0.119 118.492 118.700 -0.149 0.000 2.461 23 N HA -0.146 4.594 4.740 0.000 0.000 0.188 23 N C -0.171 175.129 175.510 -0.351 0.000 1.134 23 N CA -0.012 52.888 53.050 -0.249 0.000 0.878 23 N CB -0.179 38.112 38.487 -0.326 0.000 0.972 23 N HN 0.136 nan 8.380 nan 0.000 0.456 24 Y N 1.447 121.692 120.300 -0.093 0.000 2.323 24 Y HA 0.507 5.058 4.550 0.000 0.000 0.331 24 Y C 0.724 176.594 175.900 -0.051 0.000 1.092 24 Y CA -1.002 57.054 58.100 -0.072 0.000 1.150 24 Y CB 1.280 39.706 38.460 -0.056 0.000 1.200 24 Y HN -0.029 nan 8.280 nan 0.000 0.472 25 I N -0.861 119.757 120.570 0.081 0.000 2.828 25 I HA 0.670 4.840 4.170 0.000 0.000 0.302 25 I C -0.166 175.976 176.117 0.041 0.000 1.101 25 I CA -1.163 60.160 61.300 0.039 0.000 1.031 25 I CB 2.215 40.205 38.000 -0.016 0.000 1.231 25 I HN 0.548 nan 8.210 nan 0.000 0.427 26 T N 0.291 114.873 114.554 0.048 0.000 2.813 26 T HA 0.287 4.637 4.350 0.000 0.000 0.297 26 T C 0.812 175.524 174.700 0.021 0.000 1.036 26 T CA -0.392 61.738 62.100 0.050 0.000 1.044 26 T CB 1.265 70.174 68.868 0.067 0.000 0.993 26 T HN 0.797 nan 8.240 nan 0.000 0.535 27 K N 0.301 120.725 120.400 0.039 0.000 2.032 27 K HA -0.144 4.177 4.320 0.000 0.000 0.209 27 K C 2.693 179.398 176.600 0.175 0.000 1.048 27 K CA 1.609 57.952 56.287 0.094 0.000 0.927 27 K CB -0.578 32.033 32.500 0.185 0.000 0.712 27 K HN 0.636 nan 8.250 nan 0.000 0.441 28 S N 0.948 116.726 115.700 0.131 0.000 2.359 28 S HA -0.196 4.274 4.470 0.000 0.000 0.224 28 S C 1.759 176.425 174.600 0.110 0.000 1.035 28 S CA 1.503 59.775 58.200 0.120 0.000 1.018 28 S CB -0.116 63.134 63.200 0.084 0.000 0.876 28 S HN 0.268 nan 8.310 nan 0.000 0.448 29 E N 0.619 120.869 120.200 0.083 0.000 2.077 29 E HA -0.109 4.241 4.350 0.000 0.000 0.193 29 E C 2.419 179.067 176.600 0.080 0.000 0.989 29 E CA 1.108 57.547 56.400 0.067 0.000 0.800 29 E CB -0.333 29.395 29.700 0.046 0.000 0.746 29 E HN 0.633 nan 8.360 nan 0.000 0.452 30 A N 1.190 124.058 122.820 0.080 0.000 1.877 30 A HA -0.266 4.054 4.320 0.000 0.000 0.216 30 A C 2.070 179.825 177.584 0.286 0.000 1.186 30 A CA 1.495 53.600 52.037 0.113 0.000 0.620 30 A CB -0.520 18.443 19.000 -0.062 0.000 0.822 30 A HN 0.171 nan 8.150 nan 0.000 0.443 31 Q N -0.580 119.440 119.800 0.367 0.000 2.077 31 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 31 Q C 2.382 178.468 176.000 0.144 0.000 0.989 31 Q CA 1.766 57.733 55.803 0.272 0.000 0.853 31 Q CB -0.446 28.412 28.738 0.200 0.000 0.907 31 Q HN 0.694 nan 8.270 nan 0.000 0.418 32 A N 0.475 123.364 122.820 0.115 0.000 1.972 32 A HA -0.134 4.187 4.320 0.000 0.000 0.219 32 A C 1.980 179.605 177.584 0.068 0.000 1.169 32 A CA 1.024 53.105 52.037 0.074 0.000 0.635 32 A CB -0.517 18.520 19.000 0.061 0.000 0.810 32 A HN 0.309 nan 8.150 nan 0.000 0.446 33 L N -1.805 119.468 121.223 0.084 0.000 2.291 33 L HA 0.086 4.426 4.340 0.000 0.000 0.214 33 L C 1.757 178.675 176.870 0.079 0.000 1.120 33 L CA 0.888 55.771 54.840 0.072 0.000 0.799 33 L CB -0.054 42.045 42.059 0.066 0.000 0.925 33 L HN 0.605 nan 8.230 nan 0.000 0.446 34 G N -2.287 106.574 108.800 0.102 0.000 2.198 34 G HA2 -0.240 3.720 3.960 0.000 0.000 0.156 34 G HA3 -0.240 3.720 3.960 0.000 0.000 0.156 34 G C -0.276 174.691 174.900 0.112 0.000 1.012 34 G CA -0.500 44.646 45.100 0.078 0.000 0.692 34 G HN 0.180 nan 8.290 nan 0.000 0.492 35 W N 2.139 123.431 121.300 -0.013 0.000 2.397 35 W HA 0.495 5.155 4.660 0.000 0.000 0.327 35 W C -0.271 176.241 176.519 -0.012 0.000 1.421 35 W CA -0.318 57.014 57.345 -0.021 0.000 1.288 35 W CB 0.744 30.188 29.460 -0.026 0.000 1.312 35 W HN 0.226 nan 8.180 nan 0.000 0.559 36 V N 9.649 129.264 119.914 -0.499 0.000 2.326 36 V HA 0.298 4.418 4.120 0.000 0.000 0.281 36 V C 1.149 176.789 176.094 -0.757 0.000 1.015 36 V CA -0.061 61.885 62.300 -0.591 0.000 0.823 36 V CB 0.296 31.967 31.823 -0.254 0.000 1.009 36 V HN 0.870 nan 8.190 nan 0.000 0.436 37 A N 4.170 126.327 122.820 -1.105 0.000 1.917 37 A HA -0.181 4.139 4.320 0.000 0.000 0.219 37 A C 2.333 179.901 177.584 -0.027 0.000 1.182 37 A CA 2.516 54.223 52.037 -0.551 0.000 0.633 37 A CB -0.474 18.302 19.000 -0.373 0.000 0.819 37 A HN 1.061 nan 8.150 nan 0.000 0.448 38 S N -0.524 115.156 115.700 -0.034 0.000 2.474 38 S HA -0.081 4.389 4.470 0.000 0.000 0.235 38 S C 1.456 176.187 174.600 0.218 0.000 0.997 38 S CA 1.358 59.660 58.200 0.171 0.000 0.949 38 S CB -0.256 62.980 63.200 0.060 0.000 0.766 38 S HN 0.653 nan 8.310 nan 0.000 0.517 39 K N 0.661 121.048 120.400 -0.020 0.000 2.367 39 K HA 0.267 4.587 4.320 0.000 0.000 0.194 39 K C 1.121 177.470 176.600 -0.420 0.000 1.027 39 K CA 0.294 56.521 56.287 -0.099 0.000 1.075 39 K CB -0.135 32.314 32.500 -0.085 0.000 0.845 39 K HN 0.463 nan 8.250 nan 0.000 0.529 40 G N 3.681 112.019 108.800 -0.771 0.000 2.341 40 G HA2 -0.270 3.690 3.960 0.000 0.000 0.292 40 G HA3 -0.270 3.690 3.960 0.000 0.000 0.292 40 G C 0.118 174.827 174.900 -0.317 0.000 1.021 40 G CA 0.750 45.221 45.100 -1.048 0.000 0.905 40 G HN 0.527 nan 8.290 nan 0.000 0.508 41 N N -0.488 118.177 118.700 -0.058 0.000 2.279 41 N HA 0.230 4.970 4.740 0.000 0.000 0.226 41 N C 1.600 177.208 175.510 0.163 0.000 1.126 41 N CA 0.098 53.172 53.050 0.040 0.000 0.846 41 N CB 0.210 38.708 38.487 0.019 0.000 1.050 41 N HN 0.386 nan 8.380 nan 0.000 0.502 42 L N 0.788 122.152 121.223 0.236 0.000 2.042 42 L HA 0.044 4.384 4.340 0.000 0.000 0.210 42 L C 2.179 179.108 176.870 0.098 0.000 1.076 42 L CA 1.786 56.690 54.840 0.107 0.000 0.749 42 L CB -0.823 41.080 42.059 -0.260 0.000 0.893 42 L HN 0.288 nan 8.230 nan 0.000 0.432 43 A N -1.249 121.665 122.820 0.156 0.000 2.015 43 A HA -0.170 4.150 4.320 0.000 0.000 0.219 43 A C 1.942 179.553 177.584 0.045 0.000 1.163 43 A CA 1.684 53.780 52.037 0.098 0.000 0.646 43 A CB -0.608 18.424 19.000 0.054 0.000 0.806 43 A HN 0.555 nan 8.150 nan 0.000 0.448 44 D N -0.421 120.007 120.400 0.046 0.000 2.162 44 D HA -0.072 4.568 4.640 0.000 0.000 0.203 44 D C 2.071 178.391 176.300 0.033 0.000 0.967 44 D CA 1.784 55.801 54.000 0.029 0.000 0.840 44 D CB -0.054 40.760 40.800 0.024 0.000 0.972 44 D HN 0.481 nan 8.370 nan 0.000 0.482 45 V N -1.985 117.960 119.914 0.051 0.000 3.354 45 V HA 0.495 4.615 4.120 0.000 0.000 0.258 45 V C 0.798 176.913 176.094 0.035 0.000 1.159 45 V CA 0.595 62.925 62.300 0.050 0.000 1.125 45 V CB 0.101 31.974 31.823 0.084 0.000 0.774 45 V HN 0.060 nan 8.190 nan 0.000 0.464 46 A N 0.940 123.774 122.820 0.023 0.000 3.300 46 A HA 0.726 5.046 4.320 0.000 0.000 0.300 46 A C -2.996 174.581 177.584 -0.010 0.000 1.099 46 A CA -1.102 50.933 52.037 -0.003 0.000 0.846 46 A CB 0.207 19.192 19.000 -0.025 0.000 1.255 46 A HN 0.349 nan 8.150 nan 0.000 0.519 47 P HA 0.308 nan 4.420 nan 0.000 0.264 47 P C 1.270 178.551 177.300 -0.032 0.000 1.193 47 P CA 2.157 65.249 63.100 -0.014 0.000 0.763 47 P CB 0.913 32.603 31.700 -0.016 0.000 0.810 48 G N 1.652 110.429 108.800 -0.038 0.000 2.212 48 G HA2 -0.227 3.733 3.960 0.000 0.000 0.266 48 G HA3 -0.227 3.733 3.960 0.000 0.000 0.266 48 G C 0.213 175.056 174.900 -0.094 0.000 0.978 48 G CA 0.009 45.070 45.100 -0.066 0.000 0.632 48 G HN 0.494 nan 8.290 nan 0.000 0.537 49 K N 0.716 121.067 120.400 -0.082 0.000 2.087 49 K HA 0.725 5.046 4.320 0.000 0.000 0.255 49 K C -0.019 176.487 176.600 -0.157 0.000 0.988 49 K CA -0.209 55.987 56.287 -0.151 0.000 0.915 49 K CB 1.602 34.024 32.500 -0.131 0.000 1.043 49 K HN 0.191 nan 8.250 nan 0.000 0.457 50 S N 0.965 116.470 115.700 -0.325 0.000 2.568 50 S HA 0.495 4.965 4.470 0.000 0.000 0.293 50 S C 0.018 174.461 174.600 -0.263 0.000 1.089 50 S CA -0.877 57.116 58.200 -0.345 0.000 0.945 50 S CB 1.244 64.218 63.200 -0.376 0.000 1.077 50 S HN 0.320 nan 8.310 nan 0.000 0.485 51 I N 2.416 122.822 120.570 -0.273 0.000 2.496 51 I HA 0.542 4.712 4.170 0.000 0.000 0.285 51 I C 0.870 177.067 176.117 0.133 0.000 1.080 51 I CA 0.578 61.784 61.300 -0.157 0.000 1.404 51 I CB 0.036 37.833 38.000 -0.338 0.000 1.403 51 I HN 0.859 nan 8.210 nan 0.000 0.539 52 G N 2.664 111.577 108.800 0.188 0.000 2.519 52 G HA2 0.501 4.461 3.960 0.000 0.000 0.292 52 G HA3 0.501 4.461 3.960 0.000 0.000 0.292 52 G C -0.045 174.934 174.900 0.130 0.000 1.507 52 G CA 0.129 45.329 45.100 0.167 0.000 0.806 52 G HN 0.919 nan 8.290 nan 0.000 0.523 53 G N -0.374 108.509 108.800 0.139 0.000 2.201 53 G HA2 -0.175 3.785 3.960 0.000 0.000 0.212 53 G HA3 -0.175 3.785 3.960 0.000 0.000 0.212 53 G C -0.121 174.850 174.900 0.118 0.000 0.994 53 G CA 0.340 45.544 45.100 0.173 0.000 0.644 53 G HN 0.796 nan 8.290 nan 0.000 0.508 54 D N 0.758 121.218 120.400 0.100 0.000 2.302 54 D HA 0.399 5.039 4.640 0.000 0.000 0.248 54 D C 1.212 177.553 176.300 0.068 0.000 1.094 54 D CA -0.187 53.863 54.000 0.083 0.000 0.897 54 D CB 1.235 42.093 40.800 0.096 0.000 1.200 54 D HN 0.297 nan 8.370 nan 0.000 0.429 55 I N 1.514 122.113 120.570 0.048 0.000 2.775 55 I HA -0.110 4.060 4.170 0.000 0.000 0.290 55 I C 0.265 176.444 176.117 0.105 0.000 1.203 55 I CA 0.379 61.706 61.300 0.045 0.000 1.433 55 I CB 0.198 38.205 38.000 0.012 0.000 1.354 55 I HN 0.201 nan 8.210 nan 0.000 0.579 56 F N 5.643 125.578 119.950 -0.025 0.000 2.402 56 F HA 0.280 4.807 4.527 0.000 0.000 0.355 56 F C 1.188 176.964 175.800 -0.040 0.000 1.123 56 F CA -0.323 57.653 58.000 -0.040 0.000 1.021 56 F CB 1.328 40.307 39.000 -0.034 0.000 1.160 56 F HN 0.483 nan 8.300 nan 0.000 0.451 57 S N 3.327 118.644 115.700 -0.638 0.000 2.359 57 S HA -0.243 4.227 4.470 0.000 0.000 0.224 57 S C 0.749 175.057 174.600 -0.487 0.000 1.035 57 S CA 1.591 59.511 58.200 -0.467 0.000 1.018 57 S CB -0.564 62.392 63.200 -0.406 0.000 0.876 57 S HN 0.839 nan 8.310 nan 0.000 0.448 58 N N 0.514 118.683 118.700 -0.884 0.000 2.727 58 N HA -0.178 4.562 4.740 0.000 0.000 0.251 58 N C 0.308 175.673 175.510 -0.243 0.000 1.040 58 N CA 0.386 53.170 53.050 -0.443 0.000 0.712 58 N CB -0.997 37.352 38.487 -0.230 0.000 0.912 58 N HN 0.474 nan 8.380 nan 0.000 0.545 59 R N -0.093 120.261 120.500 -0.245 0.000 2.280 59 R HA 0.103 4.443 4.340 0.000 0.000 0.195 59 R C 0.797 177.041 176.300 -0.093 0.000 0.935 59 R CA 0.572 56.587 56.100 -0.143 0.000 1.033 59 R CB 0.229 30.445 30.300 -0.140 0.000 0.964 59 R HN 0.473 nan 8.270 nan 0.000 0.489 60 E N 0.091 120.240 120.200 -0.085 0.000 2.479 60 E HA 0.076 4.426 4.350 0.000 0.000 0.193 60 E C 0.583 177.169 176.600 -0.024 0.000 1.049 60 E CA 0.178 56.558 56.400 -0.033 0.000 0.870 60 E CB 0.703 30.405 29.700 0.002 0.000 0.944 60 E HN 0.434 nan 8.360 nan 0.000 0.492 61 G N 2.170 110.938 108.800 -0.053 0.000 2.179 61 G HA2 -0.374 3.586 3.960 0.000 0.000 0.257 61 G HA3 -0.374 3.586 3.960 0.000 0.000 0.257 61 G C 0.835 175.697 174.900 -0.063 0.000 1.010 61 G CA 0.878 45.945 45.100 -0.056 0.000 0.736 61 G HN 0.251 nan 8.290 nan 0.000 0.513 62 K N -0.923 119.445 120.400 -0.053 0.000 2.026 62 K HA 0.088 4.408 4.320 0.000 0.000 0.208 62 K C 1.418 177.894 176.600 -0.207 0.000 1.048 62 K CA 0.775 57.053 56.287 -0.015 0.000 0.929 62 K CB 0.005 32.630 32.500 0.207 0.000 0.713 62 K HN 0.465 nan 8.250 nan 0.000 0.439 63 L N 2.604 123.537 121.223 -0.483 0.000 2.375 63 L HA 0.224 4.565 4.340 0.000 0.000 0.271 63 L C -2.191 174.459 176.870 -0.366 0.000 1.107 63 L CA -2.477 51.898 54.840 -0.775 0.000 0.806 63 L CB 0.514 41.624 42.059 -1.582 0.000 1.146 63 L HN -0.028 nan 8.230 nan 0.000 0.447 64 P HA 0.086 nan 4.420 nan 0.000 0.268 64 P C -0.426 176.998 177.300 0.207 0.000 1.204 64 P CA -0.167 62.956 63.100 0.038 0.000 0.768 64 P CB 0.661 32.422 31.700 0.103 0.000 0.842 65 G N 2.377 111.260 108.800 0.138 0.000 2.588 65 G HA2 0.341 4.301 3.960 0.000 0.000 0.312 65 G HA3 0.341 4.301 3.960 0.000 0.000 0.312 65 G C -0.699 174.244 174.900 0.073 0.000 1.257 65 G CA -0.563 44.633 45.100 0.159 0.000 0.994 65 G HN 0.396 nan 8.290 nan 0.000 0.498 66 K N 2.141 122.562 120.400 0.036 0.000 2.234 66 K HA 0.343 4.663 4.320 0.000 0.000 0.282 66 K C 0.830 177.411 176.600 -0.032 0.000 1.039 66 K CA -0.468 55.811 56.287 -0.013 0.000 0.928 66 K CB 0.549 33.021 32.500 -0.047 0.000 1.039 66 K HN 0.514 nan 8.250 nan 0.000 0.470 67 S N 2.499 118.185 115.700 -0.024 0.000 2.544 67 S HA 0.221 4.691 4.470 0.000 0.000 0.290 67 S C 1.115 175.686 174.600 -0.047 0.000 1.276 67 S CA -0.030 58.152 58.200 -0.029 0.000 1.075 67 S CB 0.713 63.901 63.200 -0.020 0.000 0.849 67 S HN 0.987 nan 8.310 nan 0.000 0.494 68 G N 2.268 111.036 108.800 -0.053 0.000 2.225 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 68 G C 0.196 175.034 174.900 -0.104 0.000 0.988 68 G CA 0.116 45.176 45.100 -0.067 0.000 0.625 68 G HN 0.900 nan 8.290 nan 0.000 0.527 69 S N 0.850 116.470 115.700 -0.133 0.000 2.616 69 S HA 0.736 5.207 4.470 0.000 0.000 0.277 69 S C 0.406 174.856 174.600 -0.250 0.000 1.234 69 S CA 0.359 58.420 58.200 -0.230 0.000 1.028 69 S CB 1.706 64.730 63.200 -0.294 0.000 0.988 69 S HN 1.093 nan 8.310 nan 0.000 0.522 70 T N -0.495 113.856 114.554 -0.338 0.000 2.924 70 T HA 0.683 5.033 4.350 0.000 0.000 0.291 70 T C -1.208 173.231 174.700 -0.435 0.000 1.045 70 T CA -0.823 61.121 62.100 -0.260 0.000 1.015 70 T CB 0.779 69.544 68.868 -0.171 0.000 1.103 70 T HN 0.595 nan 8.240 nan 0.000 0.496 71 W N 0.397 121.606 121.300 -0.152 0.000 2.627 71 W HA 0.736 5.396 4.660 0.000 0.000 0.339 71 W C 0.530 176.913 176.519 -0.226 0.000 1.058 71 W CA -0.935 56.299 57.345 -0.185 0.000 1.223 71 W CB 1.865 31.302 29.460 -0.038 0.000 1.389 71 W HN 0.534 nan 8.180 nan 0.000 0.541 72 R N 1.118 121.485 120.500 -0.223 0.000 2.867 72 R HA 0.496 4.836 4.340 0.000 0.000 0.268 72 R C -0.834 175.272 176.300 -0.323 0.000 1.014 72 R CA -1.128 54.757 56.100 -0.358 0.000 0.946 72 R CB 2.625 32.507 30.300 -0.697 0.000 1.208 72 R HN 0.611 nan 8.270 nan 0.000 0.477 73 E N 0.321 120.497 120.200 -0.039 0.000 2.392 73 E HA 0.832 5.183 4.350 0.000 0.000 0.269 73 E C -1.561 175.153 176.600 0.190 0.000 0.924 73 E CA -1.283 55.181 56.400 0.105 0.000 0.784 73 E CB 2.222 32.011 29.700 0.148 0.000 1.292 73 E HN 0.551 nan 8.360 nan 0.000 0.447 74 A N 1.349 124.271 122.820 0.169 0.000 2.574 74 A HA 0.478 4.798 4.320 0.000 0.000 0.297 74 A C -1.679 175.953 177.584 0.080 0.000 1.062 74 A CA -0.952 51.124 52.037 0.065 0.000 0.686 74 A CB 1.486 20.342 19.000 -0.239 0.000 1.285 74 A HN 0.605 nan 8.150 nan 0.000 0.403 75 D N 1.222 121.713 120.400 0.152 0.000 2.350 75 D HA 0.493 5.134 4.640 0.000 0.000 0.249 75 D C -0.027 176.328 176.300 0.093 0.000 1.119 75 D CA 0.432 54.483 54.000 0.085 0.000 0.886 75 D CB 0.732 41.546 40.800 0.024 0.000 1.195 75 D HN 0.305 nan 8.370 nan 0.000 0.437 76 I N 2.378 122.901 120.570 -0.078 0.000 2.603 76 I HA 0.204 4.374 4.170 0.000 0.000 0.300 76 I C 0.497 176.517 176.117 -0.162 0.000 1.017 76 I CA -0.561 60.590 61.300 -0.249 0.000 1.098 76 I CB 1.518 39.000 38.000 -0.864 0.000 1.279 76 I HN 0.377 nan 8.210 nan 0.000 0.437 77 N N 2.481 121.099 118.700 -0.137 0.000 2.782 77 N HA -0.291 4.449 4.740 0.000 0.000 0.251 77 N C -0.528 174.971 175.510 -0.019 0.000 1.101 77 N CA 0.764 53.772 53.050 -0.070 0.000 0.764 77 N CB -1.718 36.739 38.487 -0.051 0.000 1.122 77 N HN 0.633 nan 8.380 nan 0.000 0.561 78 Y N 1.186 121.430 120.300 -0.093 0.000 2.316 78 Y HA 0.428 4.978 4.550 0.000 0.000 0.331 78 Y C 1.779 177.625 175.900 -0.090 0.000 1.083 78 Y CA 0.993 59.046 58.100 -0.078 0.000 1.206 78 Y CB 0.841 39.245 38.460 -0.092 0.000 1.195 78 Y HN 0.177 nan 8.280 nan 0.000 0.497 79 T N -0.533 113.449 114.554 -0.954 0.000 3.115 79 T HA 0.332 4.683 4.350 0.000 0.000 0.256 79 T C 0.037 174.207 174.700 -0.883 0.000 0.970 79 T CA 0.453 62.139 62.100 -0.689 0.000 1.010 79 T CB -0.282 68.383 68.868 -0.340 0.000 1.151 79 T HN 0.648 nan 8.240 nan 0.000 0.479 80 S N -0.622 114.495 115.700 -0.971 0.000 2.611 80 S HA 0.681 5.151 4.470 0.000 0.000 0.268 80 S C 0.218 174.704 174.600 -0.191 0.000 1.156 80 S CA -0.147 57.782 58.200 -0.452 0.000 0.817 80 S CB 1.154 64.233 63.200 -0.202 0.000 1.122 80 S HN 1.764 nan 8.310 nan 0.000 0.466 81 G N 0.367 109.185 108.800 0.030 0.000 2.632 81 G HA2 -0.002 3.959 3.960 0.000 0.000 0.224 81 G HA3 -0.002 3.959 3.960 0.000 0.000 0.224 81 G C -0.577 174.435 174.900 0.187 0.000 1.341 81 G CA -0.362 44.783 45.100 0.075 0.000 0.880 81 G HN 1.145 nan 8.290 nan 0.000 0.566 82 F N 1.375 121.471 119.950 0.242 0.000 2.539 82 F HA 0.404 4.931 4.527 0.000 0.000 0.340 82 F C 1.924 177.931 175.800 0.344 0.000 1.185 82 F CA 0.514 58.675 58.000 0.269 0.000 1.333 82 F CB 0.386 39.497 39.000 0.185 0.000 1.152 82 F HN 0.495 nan 8.300 nan 0.000 0.602 83 R N 1.483 122.262 120.500 0.466 0.000 2.694 83 R HA 0.089 4.429 4.340 0.000 0.000 0.268 83 R C 0.143 176.648 176.300 0.341 0.000 1.061 83 R CA -0.465 55.821 56.100 0.310 0.000 1.133 83 R CB 0.240 30.646 30.300 0.176 0.000 1.020 83 R HN 0.698 nan 8.270 nan 0.000 0.475 84 N N -0.807 118.062 118.700 0.282 0.000 2.531 84 N HA 0.083 4.823 4.740 0.000 0.000 0.301 84 N C -0.295 175.318 175.510 0.170 0.000 1.310 84 N CA -0.676 52.501 53.050 0.211 0.000 0.949 84 N CB 0.395 38.980 38.487 0.163 0.000 1.111 84 N HN 0.270 nan 8.380 nan 0.000 0.565 85 S N -1.559 114.213 115.700 0.120 0.000 2.601 85 S HA 0.240 4.710 4.470 0.000 0.000 0.244 85 S C -1.164 173.366 174.600 -0.117 0.000 1.001 85 S CA -0.401 57.818 58.200 0.030 0.000 0.984 85 S CB -0.455 62.850 63.200 0.175 0.000 0.842 85 S HN 0.431 nan 8.310 nan 0.000 0.474 86 D N 2.730 123.102 120.400 -0.047 0.000 2.233 86 D HA 0.455 5.095 4.640 0.000 0.000 0.240 86 D C 0.123 176.396 176.300 -0.045 0.000 1.074 86 D CA -0.244 53.776 54.000 0.032 0.000 0.838 86 D CB 0.878 41.727 40.800 0.082 0.000 1.124 86 D HN -0.014 nan 8.370 nan 0.000 0.475 87 R N 1.651 122.168 120.500 0.028 0.000 2.651 87 R HA 0.509 4.849 4.340 0.000 0.000 0.278 87 R C -0.672 175.776 176.300 0.246 0.000 1.010 87 R CA -0.809 55.298 56.100 0.011 0.000 0.896 87 R CB 2.318 32.534 30.300 -0.140 0.000 1.211 87 R HN 0.457 nan 8.270 nan 0.000 0.456 88 I N 2.748 123.449 120.570 0.218 0.000 2.392 88 I HA 0.319 4.489 4.170 0.000 0.000 0.295 88 I C -0.893 175.412 176.117 0.314 0.000 0.985 88 I CA -0.814 60.692 61.300 0.344 0.000 1.221 88 I CB 0.823 38.989 38.000 0.275 0.000 1.366 88 I HN 0.248 nan 8.210 nan 0.000 0.467 89 L N 8.764 130.191 121.223 0.340 0.000 2.333 89 L HA 0.453 4.793 4.340 0.000 0.000 0.280 89 L C -1.178 176.037 176.870 0.575 0.000 1.004 89 L CA -0.650 54.349 54.840 0.266 0.000 0.820 89 L CB 1.298 43.299 42.059 -0.096 0.000 1.247 89 L HN 0.583 nan 8.230 nan 0.000 0.416 90 Y N 0.786 121.334 120.300 0.414 0.000 2.442 90 Y HA 0.700 5.250 4.550 0.000 0.000 0.344 90 Y C 0.076 175.930 175.900 -0.076 0.000 0.976 90 Y CA -1.280 56.990 58.100 0.284 0.000 1.040 90 Y CB 1.244 39.848 38.460 0.240 0.000 1.228 90 Y HN 0.557 nan 8.280 nan 0.000 0.451 91 S N 0.616 116.012 115.700 -0.507 0.000 2.713 91 S HA 0.338 4.808 4.470 0.000 0.000 0.277 91 S C 0.791 174.842 174.600 -0.915 0.000 1.168 91 S CA -0.140 57.387 58.200 -1.121 0.000 0.994 91 S CB 1.022 63.244 63.200 -1.631 0.000 1.054 91 S HN 0.997 nan 8.310 nan 0.000 0.555 92 S N -0.541 114.659 115.700 -0.834 0.000 2.555 92 S HA 0.014 4.484 4.470 0.000 0.000 0.230 92 S C 0.365 174.468 174.600 -0.828 0.000 0.978 92 S CA 0.376 58.093 58.200 -0.805 0.000 0.934 92 S CB -0.490 62.425 63.200 -0.476 0.000 0.766 92 S HN 0.744 nan 8.310 nan 0.000 0.533 93 D N 0.075 120.092 120.400 -0.638 0.000 2.340 93 D HA 0.101 4.741 4.640 0.000 0.000 0.217 93 D C -0.485 175.723 176.300 -0.153 0.000 1.081 93 D CA -0.083 53.715 54.000 -0.336 0.000 0.842 93 D CB -0.283 40.400 40.800 -0.195 0.000 0.934 93 D HN 0.603 nan 8.370 nan 0.000 0.511 94 W N 0.859 122.149 121.300 -0.017 0.000 3.382 94 W HA -0.219 4.441 4.660 0.000 0.000 0.323 94 W C -0.148 176.424 176.519 0.088 0.000 1.237 94 W CA -0.382 57.009 57.345 0.077 0.000 0.652 94 W CB -2.416 27.118 29.460 0.122 0.000 2.310 94 W HN 0.011 nan 8.180 nan 0.000 1.304 95 L N 1.902 123.200 121.223 0.125 0.000 2.397 95 L HA 0.352 4.692 4.340 0.000 0.000 0.271 95 L C 0.890 177.993 176.870 0.388 0.000 1.148 95 L CA -0.392 54.591 54.840 0.238 0.000 0.825 95 L CB 0.262 42.495 42.059 0.290 0.000 1.117 95 L HN -0.119 nan 8.230 nan 0.000 0.456 96 I N 2.955 123.733 120.570 0.347 0.000 2.466 96 I HA 0.370 4.540 4.170 0.000 0.000 0.289 96 I C -0.676 175.572 176.117 0.218 0.000 1.026 96 I CA -0.519 61.009 61.300 0.382 0.000 1.078 96 I CB 1.545 39.705 38.000 0.267 0.000 1.249 96 I HN 0.392 nan 8.210 nan 0.000 0.429 97 Y N 3.771 124.230 120.300 0.264 0.000 2.602 97 Y HA 0.549 5.099 4.550 0.000 0.000 0.342 97 Y C 0.172 176.182 175.900 0.184 0.000 1.029 97 Y CA -0.886 57.311 58.100 0.162 0.000 1.080 97 Y CB 2.205 40.688 38.460 0.039 0.000 1.284 97 Y HN 0.440 nan 8.280 nan 0.000 0.485 98 K N 0.390 120.944 120.400 0.257 0.000 2.316 98 K HA 0.680 5.000 4.320 0.000 0.000 0.251 98 K C -1.319 175.364 176.600 0.137 0.000 0.934 98 K CA -0.484 55.876 56.287 0.122 0.000 0.802 98 K CB 2.007 34.311 32.500 -0.326 0.000 1.171 98 K HN 0.684 nan 8.250 nan 0.000 0.426 99 T N 0.755 115.357 114.554 0.080 0.000 2.893 99 T HA 0.315 4.665 4.350 0.000 0.000 0.293 99 T C -0.020 174.627 174.700 -0.089 0.000 1.027 99 T CA -0.476 61.523 62.100 -0.168 0.000 0.988 99 T CB 1.304 69.870 68.868 -0.503 0.000 1.043 99 T HN 0.742 nan 8.240 nan 0.000 0.461 100 T N -0.139 114.345 114.554 -0.117 0.000 3.145 100 T HA 0.257 4.607 4.350 0.000 0.000 0.281 100 T C 0.087 174.749 174.700 -0.063 0.000 1.003 100 T CA -0.191 61.887 62.100 -0.036 0.000 0.901 100 T CB -0.093 68.773 68.868 -0.003 0.000 1.112 100 T HN 0.633 nan 8.240 nan 0.000 0.535 101 D N -0.239 120.083 120.400 -0.129 0.000 2.819 101 D HA 0.139 4.779 4.640 0.000 0.000 0.326 101 D C 0.029 176.314 176.300 -0.024 0.000 1.408 101 D CA -0.768 53.194 54.000 -0.063 0.000 0.811 101 D CB -1.162 39.593 40.800 -0.074 0.000 1.148 101 D HN 0.401 nan 8.370 nan 0.000 0.457 102 H N 0.270 119.217 119.070 -0.204 0.000 2.748 102 H HA -0.273 4.283 4.556 0.000 0.000 0.322 102 H C -0.567 174.722 175.328 -0.065 0.000 1.208 102 H CA 0.971 56.895 56.048 -0.208 0.000 1.151 102 H CB -1.971 27.786 29.762 -0.008 0.000 1.505 102 H HN 0.315 nan 8.280 nan 0.000 0.429 103 Y N -3.320 116.875 120.300 -0.175 0.000 4.668 103 Y HA -0.414 4.136 4.550 0.000 0.000 0.234 103 Y C 1.759 177.507 175.900 -0.253 0.000 1.056 103 Y CA 1.198 59.154 58.100 -0.241 0.000 2.025 103 Y CB -2.059 36.498 38.460 0.162 0.000 1.613 103 Y HN 0.611 nan 8.280 nan 0.000 0.653 104 Q N 0.177 119.891 119.800 -0.144 0.000 2.033 104 Q HA -0.008 4.333 4.340 0.000 0.000 0.196 104 Q C 1.174 177.057 176.000 -0.195 0.000 0.970 104 Q CA 1.673 57.427 55.803 -0.081 0.000 0.828 104 Q CB 0.266 28.979 28.738 -0.042 0.000 0.895 104 Q HN 0.607 nan 8.270 nan 0.000 0.440 105 T N -2.345 111.979 114.554 -0.383 0.000 2.906 105 T HA 0.638 4.989 4.350 0.000 0.000 0.295 105 T C -0.895 173.426 174.700 -0.632 0.000 1.075 105 T CA -0.833 61.069 62.100 -0.331 0.000 1.005 105 T CB 1.338 70.130 68.868 -0.126 0.000 1.136 105 T HN -0.036 nan 8.240 nan 0.000 0.498 106 F N 0.655 120.607 119.950 0.004 0.000 2.563 106 F HA 0.727 5.254 4.527 0.000 0.000 0.316 106 F C 0.504 176.367 175.800 0.106 0.000 1.076 106 F CA -0.664 57.356 58.000 0.033 0.000 0.921 106 F CB 2.786 41.777 39.000 -0.014 0.000 1.209 106 F HN 0.942 nan 8.300 nan 0.000 0.462 107 T N -1.180 113.548 114.554 0.290 0.000 2.893 107 T HA 0.424 4.775 4.350 0.000 0.000 0.293 107 T C -0.905 173.801 174.700 0.010 0.000 1.027 107 T CA -1.162 61.034 62.100 0.161 0.000 0.988 107 T CB 1.956 70.829 68.868 0.009 0.000 1.043 107 T HN 0.633 nan 8.240 nan 0.000 0.461 108 K N 1.894 122.148 120.400 -0.245 0.000 2.350 108 K HA 0.362 4.682 4.320 0.000 0.000 0.279 108 K C 0.734 177.142 176.600 -0.319 0.000 1.027 108 K CA -0.436 55.428 56.287 -0.704 0.000 0.969 108 K CB 0.260 32.395 32.500 -0.609 0.000 0.954 108 K HN 0.778 nan 8.250 nan 0.000 0.474 109 I N -0.124 120.289 120.570 -0.261 0.000 4.456 109 I HA 0.276 4.446 4.170 0.000 0.000 0.329 109 I C 0.125 176.208 176.117 -0.057 0.000 1.313 109 I CA -0.620 60.611 61.300 -0.114 0.000 1.205 109 I CB 0.416 38.376 38.000 -0.067 0.000 1.179 109 I HN 0.294 nan 8.210 nan 0.000 0.419 110 R N 0.000 120.466 120.500 -0.057 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.102 56.100 0.004 0.000 0.921 110 R CB 0.000 30.341 30.300 0.068 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535