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 1jvm_1_A DATA FIRST_RESID 24 DATA SEQUENCE LHWRAAGAAT VLLVIVLLAG SYLAVLAERG APGAQLITYP RALWWSVETA DATA SEQUENCE TTVGYGDLYP VTLWGRCVAV VVMVAGITSF GLVTAALATW FVGREQE 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.942 176.870 0.120 0.000 1.165 24 L CA 0.000 54.881 54.840 0.068 0.000 0.813 24 L CB 0.000 42.129 42.059 0.116 0.000 0.961 25 H N -3.200 116.003 119.070 0.221 0.000 2.592 25 H HA 0.030 4.586 4.556 -0.000 0.000 0.265 25 H C 1.643 176.985 175.328 0.024 0.000 0.955 25 H CA 0.721 56.816 56.048 0.077 0.000 1.175 25 H CB 0.103 29.861 29.762 -0.006 0.000 1.433 25 H HN 0.709 nan 8.280 nan 0.000 0.537 26 W N 2.078 123.191 121.300 -0.312 0.000 2.770 26 W HA 0.176 4.835 4.660 -0.001 0.000 0.256 26 W C 2.796 179.236 176.519 -0.132 0.000 1.291 26 W CA 1.224 58.438 57.345 -0.218 0.000 1.396 26 W CB -0.170 29.101 29.460 -0.316 0.000 1.114 26 W HN 0.285 nan 8.180 nan 0.000 0.637 27 R N 0.759 121.328 120.500 0.115 0.000 2.189 27 R HA 0.193 4.533 4.340 -0.001 0.000 0.223 27 R C 1.930 178.249 176.300 0.032 0.000 1.092 27 R CA 1.637 57.769 56.100 0.053 0.000 0.989 27 R CB -1.389 28.932 30.300 0.036 0.000 0.876 27 R HN 0.242 nan 8.270 nan 0.000 0.457 28 A N 0.573 123.412 122.820 0.032 0.000 1.930 28 A HA 0.404 4.723 4.320 -0.001 0.000 0.215 28 A C 2.772 180.339 177.584 -0.028 0.000 1.176 28 A CA 1.293 53.331 52.037 0.003 0.000 0.632 28 A CB -0.672 18.332 19.000 0.008 0.000 0.819 28 A HN 0.791 nan 8.150 nan 0.000 0.445 29 A N 0.003 122.801 122.820 -0.037 0.000 1.842 29 A HA 0.049 4.369 4.320 -0.001 0.000 0.217 29 A C 2.502 180.053 177.584 -0.056 0.000 1.206 29 A CA 2.181 54.175 52.037 -0.072 0.000 0.630 29 A CB -1.693 17.263 19.000 -0.073 0.000 0.839 29 A HN 0.892 nan 8.150 nan 0.000 0.447 30 G N -0.639 108.149 108.800 -0.020 0.000 2.503 30 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.221 30 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.221 30 G C 1.719 176.596 174.900 -0.038 0.000 1.131 30 G CA 2.063 47.148 45.100 -0.026 0.000 0.756 30 G HN 0.953 nan 8.290 nan 0.000 0.572 31 A N 1.402 124.203 122.820 -0.032 0.000 1.849 31 A HA 0.119 4.439 4.320 -0.001 0.000 0.217 31 A C 2.921 180.474 177.584 -0.052 0.000 1.202 31 A CA 3.011 55.028 52.037 -0.033 0.000 0.629 31 A CB -1.287 17.698 19.000 -0.025 0.000 0.834 31 A HN 1.114 nan 8.150 nan 0.000 0.447 32 A N -1.260 121.518 122.820 -0.070 0.000 1.870 32 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 32 A C 2.305 179.819 177.584 -0.116 0.000 1.224 32 A CA 3.069 55.047 52.037 -0.099 0.000 0.650 32 A CB -1.792 17.128 19.000 -0.133 0.000 0.836 32 A HN 0.520 nan 8.150 nan 0.000 0.454 33 T N -0.311 114.165 114.554 -0.132 0.000 2.602 33 T HA -0.268 4.082 4.350 -0.001 0.000 0.264 33 T C 1.843 176.490 174.700 -0.088 0.000 1.085 33 T CA 2.370 64.392 62.100 -0.129 0.000 1.164 33 T CB -0.933 67.877 68.868 -0.097 0.000 0.860 33 T HN 0.233 nan 8.240 nan 0.000 0.442 34 V N 1.840 121.717 119.914 -0.061 0.000 2.214 34 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 34 V C 2.534 178.605 176.094 -0.039 0.000 1.047 34 V CA 2.181 64.457 62.300 -0.041 0.000 0.998 34 V CB -1.087 30.718 31.823 -0.030 0.000 0.633 34 V HN 0.465 nan 8.190 nan 0.000 0.446 35 L N -0.733 120.466 121.223 -0.039 0.000 2.011 35 L HA -0.308 4.031 4.340 -0.001 0.000 0.225 35 L C 2.539 179.388 176.870 -0.034 0.000 1.084 35 L CA 1.759 56.580 54.840 -0.032 0.000 0.791 35 L CB -1.138 40.899 42.059 -0.036 0.000 0.898 35 L HN 0.322 nan 8.230 nan 0.000 0.440 36 L N -0.202 120.986 121.223 -0.059 0.000 1.997 36 L HA -0.209 4.131 4.340 -0.001 0.000 0.216 36 L C 2.509 179.355 176.870 -0.039 0.000 1.074 36 L CA 1.772 56.574 54.840 -0.063 0.000 0.763 36 L CB -0.587 41.402 42.059 -0.117 0.000 0.890 36 L HN -0.011 nan 8.230 nan 0.000 0.434 37 V N -0.352 119.540 119.914 -0.038 0.000 2.380 37 V HA -0.337 3.783 4.120 -0.001 0.000 0.251 37 V C 2.447 178.543 176.094 0.003 0.000 1.063 37 V CA 2.161 64.452 62.300 -0.014 0.000 1.055 37 V CB -0.551 31.263 31.823 -0.015 0.000 0.657 37 V HN 0.430 nan 8.190 nan 0.000 0.455 38 I N -0.366 120.205 120.570 0.000 0.000 2.163 38 I HA -0.183 3.987 4.170 -0.001 0.000 0.240 38 I C 2.352 178.486 176.117 0.028 0.000 1.081 38 I CA 1.290 62.599 61.300 0.015 0.000 1.353 38 I CB -0.550 37.455 38.000 0.009 0.000 1.054 38 I HN 0.118 nan 8.210 nan 0.000 0.407 39 V N 1.206 121.130 119.914 0.016 0.000 2.453 39 V HA -0.296 3.824 4.120 -0.001 0.000 0.252 39 V C 2.353 178.466 176.094 0.032 0.000 1.068 39 V CA 1.716 64.030 62.300 0.023 0.000 1.070 39 V CB -0.799 31.024 31.823 0.001 0.000 0.664 39 V HN 0.358 nan 8.190 nan 0.000 0.461 40 L N -0.786 120.449 121.223 0.019 0.000 1.973 40 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 40 L C 2.479 179.398 176.870 0.082 0.000 1.073 40 L CA 1.716 56.572 54.840 0.027 0.000 0.746 40 L CB -0.667 41.403 42.059 0.018 0.000 0.891 40 L HN 0.253 nan 8.230 nan 0.000 0.433 41 L N -0.249 121.022 121.223 0.079 0.000 2.013 41 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 41 L C 2.888 179.847 176.870 0.149 0.000 1.073 41 L CA 1.325 56.228 54.840 0.106 0.000 0.753 41 L CB -0.981 41.117 42.059 0.066 0.000 0.890 41 L HN 0.305 nan 8.230 nan 0.000 0.432 42 A N 0.706 123.598 122.820 0.120 0.000 1.842 42 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 42 A C 2.453 180.134 177.584 0.161 0.000 1.206 42 A CA 2.101 54.222 52.037 0.139 0.000 0.630 42 A CB -1.588 17.468 19.000 0.095 0.000 0.839 42 A HN 0.431 nan 8.150 nan 0.000 0.447 43 G N -0.954 107.931 108.800 0.142 0.000 2.469 43 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.219 43 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.219 43 G C 1.830 176.886 174.900 0.259 0.000 1.150 43 G CA 1.528 46.742 45.100 0.189 0.000 0.763 43 G HN 0.493 nan 8.290 nan 0.000 0.561 44 S N -0.120 115.729 115.700 0.248 0.000 2.398 44 S HA -0.215 4.255 4.470 -0.001 0.000 0.220 44 S C 1.987 176.731 174.600 0.239 0.000 1.038 44 S CA 1.529 59.896 58.200 0.280 0.000 1.080 44 S CB -0.656 62.686 63.200 0.236 0.000 1.039 44 S HN 0.476 nan 8.310 nan 0.000 0.419 45 Y N 1.884 122.246 120.300 0.103 0.000 2.193 45 Y HA -0.157 4.393 4.550 -0.001 0.000 0.285 45 Y C 2.099 178.033 175.900 0.056 0.000 1.166 45 Y CA 1.152 59.292 58.100 0.067 0.000 1.181 45 Y CB -0.615 37.874 38.460 0.049 0.000 0.976 45 Y HN 0.198 nan 8.280 nan 0.000 0.520 46 L N 0.525 121.739 121.223 -0.016 0.000 1.988 46 L HA -0.056 4.284 4.340 -0.001 0.000 0.207 46 L C 2.503 179.322 176.870 -0.085 0.000 1.071 46 L CA 2.337 57.119 54.840 -0.096 0.000 0.744 46 L CB -1.558 40.527 42.059 0.043 0.000 0.893 46 L HN 0.208 nan 8.230 nan 0.000 0.433 47 A N -1.197 121.642 122.820 0.032 0.000 1.972 47 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 47 A C 2.286 179.816 177.584 -0.090 0.000 1.169 47 A CA 1.808 53.845 52.037 0.001 0.000 0.635 47 A CB -1.115 17.920 19.000 0.058 0.000 0.810 47 A HN 0.339 nan 8.150 nan 0.000 0.446 48 V N 0.392 120.260 119.914 -0.076 0.000 2.252 48 V HA -0.307 3.813 4.120 -0.001 0.000 0.249 48 V C 2.513 178.535 176.094 -0.121 0.000 1.056 48 V CA 2.252 64.500 62.300 -0.087 0.000 1.022 48 V CB -0.769 31.031 31.823 -0.039 0.000 0.641 48 V HN 0.629 nan 8.190 nan 0.000 0.445 49 L N -0.095 121.020 121.223 -0.180 0.000 2.275 49 L HA -0.044 4.296 4.340 -0.001 0.000 0.215 49 L C 2.483 179.257 176.870 -0.159 0.000 1.119 49 L CA 1.140 55.867 54.840 -0.188 0.000 0.790 49 L CB -0.752 41.135 42.059 -0.286 0.000 0.919 49 L HN 0.355 nan 8.230 nan 0.000 0.443 50 A N -0.749 121.987 122.820 -0.139 0.000 2.072 50 A HA -0.045 4.275 4.320 -0.001 0.000 0.216 50 A C 2.192 179.742 177.584 -0.057 0.000 1.156 50 A CA 0.782 52.758 52.037 -0.101 0.000 0.701 50 A CB 0.021 19.005 19.000 -0.027 0.000 0.816 50 A HN 0.301 nan 8.150 nan 0.000 0.458 51 E N -0.493 119.657 120.200 -0.083 0.000 2.121 51 E HA 0.047 4.397 4.350 -0.001 0.000 0.194 51 E C 0.692 177.245 176.600 -0.078 0.000 0.940 51 E CA -0.293 56.056 56.400 -0.085 0.000 0.884 51 E CB -0.360 29.255 29.700 -0.142 0.000 0.874 51 E HN 0.496 nan 8.360 nan 0.000 0.471 52 R N 0.745 121.194 120.500 -0.085 0.000 2.543 52 R HA -0.170 4.169 4.340 -0.001 0.000 0.280 52 R C 0.742 177.010 176.300 -0.055 0.000 0.885 52 R CA 1.288 57.348 56.100 -0.067 0.000 1.130 52 R CB -0.297 29.965 30.300 -0.062 0.000 0.871 52 R HN 0.489 nan 8.270 nan 0.000 0.424 53 G N 1.541 110.314 108.800 -0.045 0.000 2.176 53 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.253 53 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.253 53 G C -0.004 174.878 174.900 -0.030 0.000 0.979 53 G CA 0.164 45.243 45.100 -0.035 0.000 0.641 53 G HN 0.968 nan 8.290 nan 0.000 0.530 54 A N -0.072 122.728 122.820 -0.034 0.000 2.261 54 A HA 0.913 5.232 4.320 -0.001 0.000 0.323 54 A C -2.230 175.339 177.584 -0.026 0.000 1.107 54 A CA -1.222 50.801 52.037 -0.024 0.000 0.883 54 A CB 0.652 19.641 19.000 -0.019 0.000 1.251 54 A HN 0.148 nan 8.150 nan 0.000 0.502 55 P HA 0.385 nan 4.420 nan 0.000 0.275 55 P C 0.720 178.006 177.300 -0.023 0.000 1.227 55 P CA 1.307 64.398 63.100 -0.015 0.000 0.781 55 P CB 0.794 32.492 31.700 -0.003 0.000 0.906 56 G N 1.770 110.553 108.800 -0.029 0.000 2.187 56 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.261 56 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.261 56 G C 0.497 175.342 174.900 -0.092 0.000 1.000 56 G CA 0.080 45.154 45.100 -0.045 0.000 0.718 56 G HN 0.868 nan 8.290 nan 0.000 0.519 57 A N -0.890 121.880 122.820 -0.084 0.000 2.520 57 A HA 0.570 4.889 4.320 -0.001 0.000 0.245 57 A C 1.246 178.746 177.584 -0.140 0.000 1.072 57 A CA 1.062 53.032 52.037 -0.113 0.000 0.761 57 A CB 0.374 19.324 19.000 -0.083 0.000 1.004 57 A HN 0.341 nan 8.150 nan 0.000 0.499 58 Q N 1.515 121.194 119.800 -0.203 0.000 2.477 58 Q HA 0.189 4.528 4.340 -0.001 0.000 0.252 58 Q C 0.429 176.331 176.000 -0.163 0.000 0.869 58 Q CA 0.671 56.352 55.803 -0.202 0.000 0.969 58 Q CB 0.048 28.590 28.738 -0.327 0.000 1.144 58 Q HN 0.780 nan 8.270 nan 0.000 0.577 59 L N 1.973 123.064 121.223 -0.219 0.000 2.533 59 L HA 0.183 4.523 4.340 -0.001 0.000 0.239 59 L C 1.360 178.160 176.870 -0.117 0.000 1.376 59 L CA -0.068 54.655 54.840 -0.195 0.000 1.240 59 L CB -0.366 41.478 42.059 -0.357 0.000 1.487 59 L HN 0.079 nan 8.230 nan 0.000 0.419 60 I N -0.566 119.960 120.570 -0.073 0.000 2.188 60 I HA -0.070 4.100 4.170 -0.001 0.000 0.237 60 I C 1.588 177.695 176.117 -0.018 0.000 1.073 60 I CA 0.796 62.068 61.300 -0.047 0.000 1.359 60 I CB 0.129 38.106 38.000 -0.038 0.000 1.083 60 I HN 0.507 nan 8.210 nan 0.000 0.412 61 T N -2.585 111.972 114.554 0.005 0.000 2.882 61 T HA 0.218 4.568 4.350 -0.001 0.000 0.287 61 T C 1.109 175.844 174.700 0.059 0.000 1.014 61 T CA 0.129 62.248 62.100 0.030 0.000 1.049 61 T CB 0.725 69.613 68.868 0.034 0.000 1.001 61 T HN 0.339 nan 8.240 nan 0.000 0.525 62 Y N 0.420 120.769 120.300 0.082 0.000 2.242 62 Y HA 0.156 4.706 4.550 -0.001 0.000 0.291 62 Y C -0.118 175.866 175.900 0.139 0.000 1.137 62 Y CA 1.222 59.396 58.100 0.124 0.000 1.181 62 Y CB -2.811 35.741 38.460 0.153 0.000 0.989 62 Y HN 0.726 nan 8.280 nan 0.000 0.527 63 P HA -0.143 nan 4.420 nan 0.000 0.217 63 P C 1.447 178.850 177.300 0.172 0.000 1.150 63 P CA 1.778 64.950 63.100 0.120 0.000 0.832 63 P CB -0.184 31.560 31.700 0.073 0.000 0.787 64 R N -0.342 120.254 120.500 0.160 0.000 2.061 64 R HA -0.039 4.301 4.340 -0.001 0.000 0.230 64 R C 2.359 178.850 176.300 0.319 0.000 1.140 64 R CA 1.574 57.806 56.100 0.221 0.000 0.940 64 R CB -1.275 29.104 30.300 0.133 0.000 0.839 64 R HN 0.094 nan 8.270 nan 0.000 0.429 65 A N 1.461 124.423 122.820 0.236 0.000 1.927 65 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 65 A C 2.119 179.964 177.584 0.435 0.000 1.185 65 A CA 1.500 53.722 52.037 0.308 0.000 0.639 65 A CB -0.703 18.415 19.000 0.196 0.000 0.820 65 A HN 0.278 nan 8.150 nan 0.000 0.451 66 L N -0.828 120.591 121.223 0.326 0.000 1.971 66 L HA -0.218 4.122 4.340 -0.001 0.000 0.215 66 L C 2.379 179.453 176.870 0.340 0.000 1.072 66 L CA 2.626 57.639 54.840 0.288 0.000 0.758 66 L CB -0.718 41.482 42.059 0.235 0.000 0.889 66 L HN 0.720 nan 8.230 nan 0.000 0.433 67 W N -0.752 120.649 121.300 0.168 0.000 2.315 67 W HA -0.361 4.299 4.660 -0.000 0.000 0.323 67 W C 2.368 178.998 176.519 0.186 0.000 1.233 67 W CA 1.653 59.092 57.345 0.157 0.000 1.267 67 W CB -0.944 28.613 29.460 0.161 0.000 1.160 67 W HN 0.499 nan 8.180 nan 0.000 0.474 68 W N 2.211 123.503 121.300 -0.014 0.000 2.290 68 W HA -0.349 4.310 4.660 -0.001 0.000 0.323 68 W C 2.626 179.046 176.519 -0.165 0.000 1.260 68 W CA 3.601 60.844 57.345 -0.171 0.000 1.266 68 W CB -0.991 28.465 29.460 -0.008 0.000 1.149 68 W HN -0.164 nan 8.180 nan 0.000 0.482 69 S N 0.318 115.830 115.700 -0.314 0.000 2.365 69 S HA -0.276 4.194 4.470 -0.001 0.000 0.225 69 S C 1.828 176.159 174.600 -0.449 0.000 1.039 69 S CA 2.199 60.064 58.200 -0.558 0.000 1.033 69 S CB -1.057 62.054 63.200 -0.148 0.000 0.887 69 S HN 0.238 nan 8.310 nan 0.000 0.447 70 V N 1.831 121.575 119.914 -0.284 0.000 2.233 70 V HA -0.221 3.899 4.120 -0.001 0.000 0.247 70 V C 2.444 178.285 176.094 -0.421 0.000 1.050 70 V CA 2.150 64.303 62.300 -0.245 0.000 1.010 70 V CB -0.786 30.964 31.823 -0.121 0.000 0.637 70 V HN 0.557 nan 8.190 nan 0.000 0.444 71 E N -0.219 119.574 120.200 -0.677 0.000 2.267 71 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 71 E C 2.008 178.286 176.600 -0.536 0.000 0.998 71 E CA 1.796 57.769 56.400 -0.712 0.000 0.830 71 E CB -0.016 29.162 29.700 -0.870 0.000 0.751 71 E HN 0.692 nan 8.360 nan 0.000 0.491 72 T N -0.378 113.812 114.554 -0.607 0.000 2.953 72 T HA 0.147 4.497 4.350 -0.001 0.000 0.247 72 T C 1.763 176.240 174.700 -0.371 0.000 1.029 72 T CA 0.704 62.472 62.100 -0.553 0.000 1.144 72 T CB -0.016 68.273 68.868 -0.965 0.000 0.870 72 T HN 0.272 nan 8.240 nan 0.000 0.446 73 A N 1.850 124.471 122.820 -0.332 0.000 2.121 73 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 73 A C 2.323 179.849 177.584 -0.098 0.000 1.154 73 A CA 1.754 53.696 52.037 -0.159 0.000 0.679 73 A CB -0.850 18.096 19.000 -0.091 0.000 0.795 73 A HN 0.597 nan 8.150 nan 0.000 0.458 74 T N -4.173 110.260 114.554 -0.201 0.000 3.040 74 T HA 0.141 4.491 4.350 -0.001 0.000 0.250 74 T C 1.025 175.543 174.700 -0.304 0.000 1.058 74 T CA 1.251 63.179 62.100 -0.286 0.000 0.988 74 T CB -0.633 68.070 68.868 -0.276 0.000 0.993 74 T HN 1.349 nan 8.240 nan 0.000 0.519 75 T N -0.434 113.959 114.554 -0.270 0.000 5.060 75 T HA -0.254 4.095 4.350 -0.001 0.000 0.309 75 T C 1.144 175.688 174.700 -0.260 0.000 1.248 75 T CA 0.726 62.685 62.100 -0.235 0.000 2.322 75 T CB -2.861 65.897 68.868 -0.184 0.000 1.982 75 T HN 0.371 nan 8.240 nan 0.000 0.955 76 V N 1.142 120.846 119.914 -0.351 0.000 2.594 76 V HA 0.142 4.262 4.120 -0.001 0.000 0.253 76 V C 2.745 178.588 176.094 -0.419 0.000 1.069 76 V CA 1.665 63.700 62.300 -0.442 0.000 1.082 76 V CB -1.486 29.919 31.823 -0.697 0.000 0.680 76 V HN 1.621 nan 8.190 nan 0.000 0.469 77 G N -0.567 108.028 108.800 -0.343 0.000 2.450 77 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.302 77 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.302 77 G C 0.445 175.315 174.900 -0.050 0.000 0.957 77 G CA 0.981 45.980 45.100 -0.169 0.000 1.005 77 G HN 0.599 nan 8.290 nan 0.000 0.514 78 Y N -0.562 119.742 120.300 0.007 0.000 2.271 78 Y HA -0.099 4.450 4.550 -0.000 0.000 0.284 78 Y C 2.590 178.550 175.900 0.099 0.000 1.189 78 Y CA 1.117 59.255 58.100 0.063 0.000 1.229 78 Y CB -0.110 38.418 38.460 0.114 0.000 0.973 78 Y HN 1.062 nan 8.280 nan 0.000 0.537 79 G N 0.485 109.450 108.800 0.276 0.000 2.176 79 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.252 79 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.252 79 G C 0.486 175.593 174.900 0.345 0.000 1.024 79 G CA 0.533 45.810 45.100 0.296 0.000 0.755 79 G HN 0.615 nan 8.290 nan 0.000 0.507 80 D N -0.698 119.897 120.400 0.325 0.000 2.354 80 D HA 0.153 4.793 4.640 -0.001 0.000 0.209 80 D C 0.905 177.321 176.300 0.192 0.000 1.015 80 D CA 0.370 54.522 54.000 0.254 0.000 0.867 80 D CB 0.350 41.310 40.800 0.266 0.000 0.933 80 D HN 0.509 nan 8.370 nan 0.000 0.520 81 L N 0.367 121.732 121.223 0.237 0.000 2.513 81 L HA 0.456 4.796 4.340 -0.001 0.000 0.261 81 L C -1.425 175.549 176.870 0.172 0.000 0.945 81 L CA -1.257 53.629 54.840 0.076 0.000 0.848 81 L CB 2.111 44.275 42.059 0.175 0.000 1.334 81 L HN 0.036 nan 8.230 nan 0.000 0.407 82 Y N 1.688 121.935 120.300 -0.089 0.000 2.741 82 Y HA 0.739 5.289 4.550 -0.000 0.000 0.339 82 Y C -3.188 172.553 175.900 -0.265 0.000 1.226 82 Y CA -2.303 55.728 58.100 -0.116 0.000 1.072 82 Y CB 0.760 39.261 38.460 0.068 0.000 1.331 82 Y HN 0.257 nan 8.280 nan 0.000 0.453 83 P HA 0.343 nan 4.420 nan 0.000 0.281 83 P C -0.312 177.056 177.300 0.115 0.000 1.249 83 P CA -0.356 62.704 63.100 -0.066 0.000 0.810 83 P CB 2.737 34.407 31.700 -0.050 0.000 1.008 84 V N -0.282 119.650 119.914 0.031 0.000 3.411 84 V HA 0.068 4.187 4.120 -0.001 0.000 0.287 84 V C 1.070 177.190 176.094 0.044 0.000 1.543 84 V CA 0.502 62.844 62.300 0.071 0.000 1.028 84 V CB 0.277 32.126 31.823 0.042 0.000 0.840 84 V HN 0.712 nan 8.190 nan 0.000 0.435 85 T N -2.021 112.554 114.554 0.036 0.000 2.882 85 T HA 0.584 4.934 4.350 -0.001 0.000 0.287 85 T C 1.519 176.261 174.700 0.069 0.000 0.992 85 T CA 0.295 62.435 62.100 0.065 0.000 1.076 85 T CB 1.789 70.714 68.868 0.094 0.000 0.961 85 T HN 0.288 nan 8.240 nan 0.000 0.490 86 L N 1.202 122.450 121.223 0.041 0.000 2.263 86 L HA 0.098 4.438 4.340 -0.001 0.000 0.216 86 L C 2.277 179.071 176.870 -0.127 0.000 1.111 86 L CA 1.581 56.382 54.840 -0.064 0.000 0.773 86 L CB -2.035 39.946 42.059 -0.130 0.000 0.906 86 L HN 1.015 nan 8.230 nan 0.000 0.439 87 W N -0.603 120.695 121.300 -0.003 0.000 2.539 87 W HA 0.271 4.931 4.660 -0.000 0.000 0.299 87 W C 2.583 179.105 176.519 0.005 0.000 1.165 87 W CA 1.018 58.362 57.345 -0.001 0.000 1.400 87 W CB -0.570 28.881 29.460 -0.014 0.000 1.123 87 W HN 0.262 nan 8.180 nan 0.000 0.533 88 G N 0.624 109.562 108.800 0.230 0.000 2.475 88 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.220 88 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.220 88 G C 1.488 176.462 174.900 0.123 0.000 1.125 88 G CA 0.800 45.963 45.100 0.104 0.000 0.755 88 G HN 0.194 nan 8.290 nan 0.000 0.565 89 R N -0.569 119.993 120.500 0.104 0.000 2.235 89 R HA 0.017 4.357 4.340 -0.001 0.000 0.213 89 R C 2.348 178.711 176.300 0.105 0.000 1.059 89 R CA 0.878 57.042 56.100 0.106 0.000 0.997 89 R CB -0.418 29.913 30.300 0.052 0.000 0.884 89 R HN 0.443 nan 8.270 nan 0.000 0.462 90 C N -0.380 118.978 119.300 0.096 0.000 2.522 90 C HA 0.033 4.493 4.460 -0.001 0.000 0.280 90 C C 2.650 177.730 174.990 0.150 0.000 1.303 90 C CA -0.061 59.003 59.018 0.078 0.000 1.709 90 C CB -0.518 27.241 27.740 0.032 0.000 2.071 90 C HN 0.190 nan 8.230 nan 0.000 0.492 91 V N 2.101 122.146 119.914 0.218 0.000 2.453 91 V HA -0.272 3.847 4.120 -0.001 0.000 0.252 91 V C 2.651 178.920 176.094 0.292 0.000 1.068 91 V CA 2.284 64.736 62.300 0.253 0.000 1.070 91 V CB -1.395 30.602 31.823 0.290 0.000 0.664 91 V HN 0.620 nan 8.190 nan 0.000 0.461 92 A N 0.168 123.199 122.820 0.353 0.000 1.828 92 A HA -0.161 4.159 4.320 -0.001 0.000 0.215 92 A C 2.368 180.024 177.584 0.120 0.000 1.203 92 A CA 2.105 54.345 52.037 0.339 0.000 0.614 92 A CB -0.986 18.256 19.000 0.404 0.000 0.844 92 A HN 0.289 nan 8.150 nan 0.000 0.445 93 V N -0.052 119.921 119.914 0.099 0.000 2.277 93 V HA -0.346 3.774 4.120 -0.001 0.000 0.255 93 V C 2.551 178.660 176.094 0.025 0.000 1.074 93 V CA 2.390 64.715 62.300 0.043 0.000 1.058 93 V CB -1.256 30.587 31.823 0.032 0.000 0.656 93 V HN 0.377 nan 8.190 nan 0.000 0.449 94 V N -0.560 119.381 119.914 0.045 0.000 2.261 94 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 94 V C 2.392 178.489 176.094 0.004 0.000 1.047 94 V CA 2.124 64.444 62.300 0.032 0.000 1.015 94 V CB -0.556 31.303 31.823 0.059 0.000 0.642 94 V HN 0.419 nan 8.190 nan 0.000 0.446 95 V N -0.198 119.708 119.914 -0.012 0.000 2.252 95 V HA -0.389 3.730 4.120 -0.001 0.000 0.249 95 V C 2.367 178.402 176.094 -0.098 0.000 1.056 95 V CA 2.708 64.956 62.300 -0.087 0.000 1.022 95 V CB -0.696 30.991 31.823 -0.227 0.000 0.641 95 V HN 0.462 nan 8.190 nan 0.000 0.445 96 M N -0.331 119.210 119.600 -0.097 0.000 2.126 96 M HA -0.187 4.292 4.480 -0.001 0.000 0.259 96 M C 2.238 178.514 176.300 -0.041 0.000 1.073 96 M CA 2.122 57.372 55.300 -0.084 0.000 1.103 96 M CB -0.945 31.615 32.600 -0.067 0.000 1.284 96 M HN 0.239 nan 8.290 nan 0.000 0.420 97 V N 0.910 120.809 119.914 -0.025 0.000 2.370 97 V HA -0.332 3.788 4.120 -0.001 0.000 0.252 97 V C 2.705 178.796 176.094 -0.005 0.000 1.068 97 V CA 2.061 64.354 62.300 -0.012 0.000 1.061 97 V CB -1.756 30.062 31.823 -0.008 0.000 0.656 97 V HN 0.587 nan 8.190 nan 0.000 0.455 98 A N 0.777 123.591 122.820 -0.011 0.000 1.841 98 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 98 A C 2.486 180.071 177.584 0.001 0.000 1.199 98 A CA 2.296 54.325 52.037 -0.013 0.000 0.621 98 A CB -1.487 17.500 19.000 -0.022 0.000 0.835 98 A HN 0.528 nan 8.150 nan 0.000 0.445 99 G N -0.043 108.772 108.800 0.025 0.000 2.459 99 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 99 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 99 G C 1.541 176.594 174.900 0.255 0.000 1.183 99 G CA 1.190 46.377 45.100 0.146 0.000 0.776 99 G HN 0.493 nan 8.290 nan 0.000 0.552 100 I N 0.815 121.455 120.570 0.117 0.000 2.113 100 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 100 I C 3.005 179.180 176.117 0.097 0.000 1.064 100 I CA 1.814 63.163 61.300 0.082 0.000 1.320 100 I CB -0.912 37.093 38.000 0.009 0.000 1.028 100 I HN 0.138 nan 8.210 nan 0.000 0.406 101 T N 0.298 114.881 114.554 0.049 0.000 2.622 101 T HA -0.177 4.172 4.350 -0.001 0.000 0.266 101 T C 2.130 176.833 174.700 0.004 0.000 1.047 101 T CA 1.953 64.063 62.100 0.017 0.000 1.159 101 T CB -0.337 68.528 68.868 -0.005 0.000 0.863 101 T HN 0.311 nan 8.240 nan 0.000 0.422 102 S N 1.161 116.844 115.700 -0.028 0.000 2.368 102 S HA -0.127 4.343 4.470 -0.001 0.000 0.226 102 S C 1.771 176.277 174.600 -0.158 0.000 1.044 102 S CA 1.547 59.665 58.200 -0.137 0.000 1.062 102 S CB -0.724 62.324 63.200 -0.253 0.000 0.931 102 S HN 0.426 nan 8.310 nan 0.000 0.440 103 F N 1.633 121.547 119.950 -0.060 0.000 2.102 103 F HA 0.006 4.532 4.527 -0.001 0.000 0.298 103 F C 2.777 178.537 175.800 -0.067 0.000 1.105 103 F CA 0.935 58.897 58.000 -0.063 0.000 1.239 103 F CB -1.192 37.772 39.000 -0.060 0.000 0.991 103 F HN 0.318 nan 8.300 nan 0.000 0.474 104 G N 0.103 108.987 108.800 0.140 0.000 2.475 104 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.220 104 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.220 104 G C 1.630 176.526 174.900 -0.006 0.000 1.125 104 G CA 1.141 46.268 45.100 0.046 0.000 0.755 104 G HN 0.342 nan 8.290 nan 0.000 0.565 105 L N 0.559 121.765 121.223 -0.028 0.000 1.988 105 L HA 0.020 4.359 4.340 -0.001 0.000 0.207 105 L C 2.868 179.675 176.870 -0.105 0.000 1.071 105 L CA 1.443 56.240 54.840 -0.070 0.000 0.744 105 L CB -0.509 41.500 42.059 -0.083 0.000 0.893 105 L HN 0.039 nan 8.230 nan 0.000 0.433 106 V N -0.290 119.558 119.914 -0.111 0.000 2.568 106 V HA -0.296 3.824 4.120 -0.001 0.000 0.253 106 V C 2.445 178.460 176.094 -0.132 0.000 1.072 106 V CA 2.139 64.352 62.300 -0.145 0.000 1.084 106 V CB -1.209 30.541 31.823 -0.121 0.000 0.676 106 V HN 0.593 nan 8.190 nan 0.000 0.469 107 T N 0.094 114.607 114.554 -0.069 0.000 2.904 107 T HA -0.054 4.296 4.350 -0.001 0.000 0.267 107 T C 2.075 176.707 174.700 -0.114 0.000 1.059 107 T CA 1.351 63.412 62.100 -0.066 0.000 1.137 107 T CB -0.250 68.606 68.868 -0.021 0.000 0.879 107 T HN 0.591 nan 8.240 nan 0.000 0.467 108 A N 1.584 124.332 122.820 -0.119 0.000 1.873 108 A HA 0.181 4.501 4.320 -0.001 0.000 0.215 108 A C 2.650 180.104 177.584 -0.218 0.000 1.186 108 A CA 1.766 53.718 52.037 -0.142 0.000 0.616 108 A CB -1.166 17.761 19.000 -0.122 0.000 0.823 108 A HN 0.484 nan 8.150 nan 0.000 0.442 109 A N -0.289 122.366 122.820 -0.276 0.000 1.908 109 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 109 A C 2.191 179.524 177.584 -0.419 0.000 1.181 109 A CA 1.523 53.310 52.037 -0.417 0.000 0.627 109 A CB -0.675 17.959 19.000 -0.610 0.000 0.818 109 A HN 0.476 nan 8.150 nan 0.000 0.445 110 L N -0.984 120.024 121.223 -0.358 0.000 2.042 110 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 110 L C 3.101 179.766 176.870 -0.342 0.000 1.076 110 L CA 1.308 55.995 54.840 -0.255 0.000 0.749 110 L CB -0.508 41.406 42.059 -0.242 0.000 0.893 110 L HN 0.500 nan 8.230 nan 0.000 0.432 111 A N -1.187 121.469 122.820 -0.273 0.000 1.854 111 A HA -0.217 4.103 4.320 -0.001 0.000 0.214 111 A C 2.352 179.902 177.584 -0.056 0.000 1.192 111 A CA 2.035 53.962 52.037 -0.183 0.000 0.611 111 A CB -1.028 17.916 19.000 -0.092 0.000 0.832 111 A HN 0.342 nan 8.150 nan 0.000 0.442 112 T N -1.973 112.517 114.554 -0.108 0.000 2.869 112 T HA -0.202 4.148 4.350 -0.001 0.000 0.270 112 T C 1.427 176.168 174.700 0.069 0.000 1.082 112 T CA 1.966 63.993 62.100 -0.122 0.000 1.123 112 T CB -0.379 68.248 68.868 -0.401 0.000 0.856 112 T HN 0.678 nan 8.240 nan 0.000 0.499 113 W N 0.138 121.426 121.300 -0.019 0.000 2.443 113 W HA 0.219 4.879 4.660 -0.000 0.000 0.296 113 W C 1.609 178.316 176.519 0.314 0.000 1.202 113 W CA 0.200 57.698 57.345 0.255 0.000 1.312 113 W CB -0.826 28.848 29.460 0.356 0.000 1.120 113 W HN 0.303 nan 8.180 nan 0.000 0.536 114 F N 0.132 120.014 119.950 -0.113 0.000 2.216 114 F HA -0.207 4.319 4.527 -0.000 0.000 0.300 114 F C 1.854 177.556 175.800 -0.164 0.000 1.085 114 F CA 0.999 58.811 58.000 -0.314 0.000 1.326 114 F CB -0.312 38.568 39.000 -0.201 0.000 1.027 114 F HN -0.348 nan 8.300 nan 0.000 0.497 115 V N -0.497 119.498 119.914 0.135 0.000 3.573 115 V HA -0.054 4.066 4.120 -0.001 0.000 0.270 115 V C 2.126 178.264 176.094 0.075 0.000 1.221 115 V CA 1.273 63.616 62.300 0.071 0.000 1.163 115 V CB -0.615 31.240 31.823 0.054 0.000 0.847 115 V HN 0.407 nan 8.190 nan 0.000 0.468 116 G N 0.382 109.251 108.800 0.114 0.000 2.492 116 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.214 116 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.214 116 G C 1.602 176.555 174.900 0.090 0.000 1.147 116 G CA 0.682 45.875 45.100 0.155 0.000 0.809 116 G HN 0.550 nan 8.290 nan 0.000 0.533 117 R N -0.050 120.458 120.500 0.014 0.000 2.393 117 R HA 0.609 4.949 4.340 -0.001 0.000 0.244 117 R C 1.738 178.008 176.300 -0.050 0.000 0.920 117 R CA 1.339 57.422 56.100 -0.027 0.000 1.076 117 R CB -1.047 29.195 30.300 -0.097 0.000 1.119 117 R HN 0.498 nan 8.270 nan 0.000 0.524 118 E N -0.250 119.930 120.200 -0.032 0.000 2.307 118 E HA 0.026 4.376 4.350 -0.001 0.000 0.195 118 E C 1.511 178.103 176.600 -0.013 0.000 0.975 118 E CA 0.184 56.562 56.400 -0.037 0.000 0.878 118 E CB 0.160 29.842 29.700 -0.031 0.000 0.845 118 E HN 0.437 nan 8.360 nan 0.000 0.488 119 Q N 0.028 119.833 119.800 0.008 0.000 2.212 119 Q HA 0.333 4.673 4.340 -0.001 0.000 0.213 119 Q C 0.298 176.309 176.000 0.019 0.000 0.874 119 Q CA 0.701 56.514 55.803 0.016 0.000 0.965 119 Q CB 0.597 29.352 28.738 0.029 0.000 1.074 119 Q HN 0.726 nan 8.270 nan 0.000 0.473 120 E N 0.000 120.206 120.200 0.011 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 120 E CA 0.000 56.407 56.400 0.012 0.000 0.976 120 E CB 0.000 29.715 29.700 0.024 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440