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_B DATA FIRST_RESID 24 DATA SEQUENCE LHWRAAGAAT VLLVIVLLAG SYLAVLAERG APGAQLITYP RALWWSVETA DATA SEQUENCE TTVGYGDLYP VTLWGRCVAV VVMVAGITSF GLVTAALATW FVGREQERRG 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 0.000 176.939 176.870 0.115 0.000 1.165 24 L CA 0.000 54.877 54.840 0.062 0.000 0.813 24 L CB 0.000 42.082 42.059 0.038 0.000 0.961 25 H N -4.162 115.042 119.070 0.224 0.000 2.575 25 H HA 0.038 4.594 4.556 0.000 0.000 0.267 25 H C 1.213 176.556 175.328 0.025 0.000 0.966 25 H CA 0.716 56.810 56.048 0.077 0.000 1.165 25 H CB 0.265 30.023 29.762 -0.006 0.000 1.433 25 H HN 0.716 nan 8.280 nan 0.000 0.544 26 W N 2.033 123.144 121.300 -0.315 0.000 2.905 26 W HA 0.176 4.836 4.660 0.000 0.000 0.251 26 W C 2.787 179.227 176.519 -0.133 0.000 1.305 26 W CA 1.198 58.411 57.345 -0.219 0.000 1.465 26 W CB -0.167 29.104 29.460 -0.316 0.000 1.122 26 W HN 0.284 nan 8.180 nan 0.000 0.659 27 R N 0.755 121.324 120.500 0.114 0.000 2.189 27 R HA 0.200 4.540 4.340 0.000 0.000 0.223 27 R C 1.931 178.250 176.300 0.031 0.000 1.092 27 R CA 1.626 57.757 56.100 0.052 0.000 0.989 27 R CB -1.381 28.940 30.300 0.035 0.000 0.876 27 R HN 0.241 nan 8.270 nan 0.000 0.457 28 A N 0.586 123.425 122.820 0.032 0.000 1.930 28 A HA 0.402 4.722 4.320 0.000 0.000 0.215 28 A C 2.772 180.339 177.584 -0.028 0.000 1.176 28 A CA 1.297 53.336 52.037 0.003 0.000 0.632 28 A CB -0.676 18.329 19.000 0.008 0.000 0.819 28 A HN 0.791 nan 8.150 nan 0.000 0.445 29 A N 0.000 122.798 122.820 -0.037 0.000 1.842 29 A HA 0.048 4.369 4.320 0.000 0.000 0.217 29 A C 2.503 180.054 177.584 -0.056 0.000 1.206 29 A CA 2.184 54.178 52.037 -0.072 0.000 0.630 29 A CB -1.694 17.262 19.000 -0.072 0.000 0.839 29 A HN 0.893 nan 8.150 nan 0.000 0.447 30 G N -0.639 108.149 108.800 -0.020 0.000 2.545 30 G HA2 -0.119 3.841 3.960 0.000 0.000 0.222 30 G HA3 -0.119 3.841 3.960 0.000 0.000 0.222 30 G C 1.719 176.596 174.900 -0.038 0.000 1.126 30 G CA 2.068 47.153 45.100 -0.026 0.000 0.754 30 G HN 0.955 nan 8.290 nan 0.000 0.583 31 A N 1.403 124.204 122.820 -0.032 0.000 1.849 31 A HA 0.118 4.438 4.320 0.000 0.000 0.217 31 A C 2.922 180.475 177.584 -0.052 0.000 1.202 31 A CA 3.017 55.034 52.037 -0.033 0.000 0.629 31 A CB -1.289 17.696 19.000 -0.025 0.000 0.834 31 A HN 1.116 nan 8.150 nan 0.000 0.447 32 A N -1.265 121.513 122.820 -0.070 0.000 1.870 32 A HA -0.243 4.078 4.320 0.000 0.000 0.219 32 A C 2.305 179.820 177.584 -0.116 0.000 1.224 32 A CA 3.069 55.047 52.037 -0.099 0.000 0.650 32 A CB -1.791 17.129 19.000 -0.133 0.000 0.836 32 A HN 0.520 nan 8.150 nan 0.000 0.454 33 T N -0.310 114.165 114.554 -0.131 0.000 2.602 33 T HA -0.267 4.083 4.350 0.000 0.000 0.264 33 T C 1.843 176.490 174.700 -0.088 0.000 1.085 33 T CA 2.364 64.386 62.100 -0.129 0.000 1.164 33 T CB -0.930 67.880 68.868 -0.096 0.000 0.860 33 T HN 0.233 nan 8.240 nan 0.000 0.442 34 V N 1.843 121.720 119.914 -0.061 0.000 2.214 34 V HA -0.217 3.903 4.120 0.000 0.000 0.245 34 V C 2.533 178.604 176.094 -0.039 0.000 1.047 34 V CA 2.183 64.459 62.300 -0.041 0.000 0.998 34 V CB -1.088 30.717 31.823 -0.030 0.000 0.633 34 V HN 0.465 nan 8.190 nan 0.000 0.446 35 L N -0.731 120.469 121.223 -0.039 0.000 2.011 35 L HA -0.309 4.031 4.340 0.000 0.000 0.225 35 L C 2.539 179.388 176.870 -0.034 0.000 1.084 35 L CA 1.763 56.584 54.840 -0.032 0.000 0.791 35 L CB -1.144 40.893 42.059 -0.036 0.000 0.898 35 L HN 0.322 nan 8.230 nan 0.000 0.440 36 L N -0.204 120.984 121.223 -0.059 0.000 1.997 36 L HA -0.209 4.131 4.340 0.000 0.000 0.216 36 L C 2.508 179.354 176.870 -0.039 0.000 1.074 36 L CA 1.772 56.574 54.840 -0.064 0.000 0.763 36 L CB -0.585 41.404 42.059 -0.117 0.000 0.890 36 L HN -0.010 nan 8.230 nan 0.000 0.434 37 V N -0.359 119.532 119.914 -0.038 0.000 2.380 37 V HA -0.336 3.784 4.120 0.000 0.000 0.251 37 V C 2.446 178.542 176.094 0.003 0.000 1.063 37 V CA 2.159 64.450 62.300 -0.015 0.000 1.055 37 V CB -0.548 31.266 31.823 -0.015 0.000 0.657 37 V HN 0.429 nan 8.190 nan 0.000 0.455 38 I N -0.356 120.214 120.570 0.000 0.000 2.133 38 I HA -0.184 3.986 4.170 0.000 0.000 0.238 38 I C 2.354 178.488 176.117 0.028 0.000 1.074 38 I CA 1.298 62.607 61.300 0.015 0.000 1.342 38 I CB -0.553 37.452 38.000 0.009 0.000 1.053 38 I HN 0.118 nan 8.210 nan 0.000 0.404 39 V N 1.208 121.132 119.914 0.016 0.000 2.453 39 V HA -0.297 3.823 4.120 0.000 0.000 0.252 39 V C 2.352 178.465 176.094 0.032 0.000 1.068 39 V CA 1.720 64.034 62.300 0.023 0.000 1.070 39 V CB -0.803 31.020 31.823 0.001 0.000 0.664 39 V HN 0.359 nan 8.190 nan 0.000 0.461 40 L N -0.793 120.442 121.223 0.019 0.000 1.973 40 L HA -0.154 4.186 4.340 0.000 0.000 0.208 40 L C 2.477 179.396 176.870 0.082 0.000 1.073 40 L CA 1.708 56.564 54.840 0.027 0.000 0.746 40 L CB -0.663 41.406 42.059 0.017 0.000 0.891 40 L HN 0.253 nan 8.230 nan 0.000 0.433 41 L N -0.244 121.027 121.223 0.080 0.000 2.013 41 L HA -0.258 4.082 4.340 0.000 0.000 0.212 41 L C 2.887 179.847 176.870 0.150 0.000 1.073 41 L CA 1.321 56.225 54.840 0.106 0.000 0.753 41 L CB -0.981 41.118 42.059 0.066 0.000 0.890 41 L HN 0.304 nan 8.230 nan 0.000 0.432 42 A N 0.705 123.598 122.820 0.121 0.000 1.834 42 A HA -0.180 4.140 4.320 0.000 0.000 0.216 42 A C 2.454 180.136 177.584 0.162 0.000 1.203 42 A CA 2.089 54.211 52.037 0.140 0.000 0.621 42 A CB -1.584 17.473 19.000 0.095 0.000 0.841 42 A HN 0.430 nan 8.150 nan 0.000 0.446 43 G N -0.949 107.937 108.800 0.143 0.000 2.469 43 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 43 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 43 G C 1.829 176.886 174.900 0.261 0.000 1.150 43 G CA 1.522 46.737 45.100 0.191 0.000 0.763 43 G HN 0.492 nan 8.290 nan 0.000 0.561 44 S N -0.119 115.731 115.700 0.249 0.000 2.398 44 S HA -0.214 4.256 4.470 0.000 0.000 0.220 44 S C 1.986 176.730 174.600 0.241 0.000 1.038 44 S CA 1.523 59.892 58.200 0.281 0.000 1.080 44 S CB -0.659 62.684 63.200 0.237 0.000 1.039 44 S HN 0.475 nan 8.310 nan 0.000 0.419 45 Y N 1.884 122.246 120.300 0.104 0.000 2.193 45 Y HA -0.158 4.392 4.550 0.000 0.000 0.285 45 Y C 2.098 178.033 175.900 0.057 0.000 1.166 45 Y CA 1.153 59.294 58.100 0.068 0.000 1.181 45 Y CB -0.613 37.877 38.460 0.049 0.000 0.976 45 Y HN 0.198 nan 8.280 nan 0.000 0.520 46 L N 0.520 121.733 121.223 -0.016 0.000 1.988 46 L HA -0.055 4.285 4.340 0.000 0.000 0.207 46 L C 2.504 179.323 176.870 -0.084 0.000 1.071 46 L CA 2.335 57.118 54.840 -0.095 0.000 0.744 46 L CB -1.556 40.529 42.059 0.044 0.000 0.893 46 L HN 0.207 nan 8.230 nan 0.000 0.433 47 A N -1.200 121.640 122.820 0.034 0.000 1.972 47 A HA -0.136 4.184 4.320 0.000 0.000 0.219 47 A C 2.285 179.815 177.584 -0.090 0.000 1.169 47 A CA 1.802 53.840 52.037 0.001 0.000 0.635 47 A CB -1.113 17.922 19.000 0.058 0.000 0.810 47 A HN 0.339 nan 8.150 nan 0.000 0.446 48 V N 0.393 120.261 119.914 -0.076 0.000 2.252 48 V HA -0.307 3.813 4.120 0.000 0.000 0.249 48 V C 2.515 178.536 176.094 -0.121 0.000 1.056 48 V CA 2.252 64.500 62.300 -0.087 0.000 1.022 48 V CB -0.768 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 -0.091 121.024 121.223 -0.181 0.000 2.275 49 L HA -0.044 4.296 4.340 0.000 0.000 0.215 49 L C 2.489 179.263 176.870 -0.159 0.000 1.119 49 L CA 1.143 55.870 54.840 -0.188 0.000 0.790 49 L CB -0.756 41.130 42.059 -0.287 0.000 0.919 49 L HN 0.355 nan 8.230 nan 0.000 0.443 50 A N -0.734 122.003 122.820 -0.139 0.000 2.072 50 A HA -0.048 4.272 4.320 0.000 0.000 0.216 50 A C 2.193 179.744 177.584 -0.057 0.000 1.156 50 A CA 0.802 52.779 52.037 -0.100 0.000 0.701 50 A CB 0.016 19.001 19.000 -0.024 0.000 0.816 50 A HN 0.304 nan 8.150 nan 0.000 0.458 51 E N -0.502 119.648 120.200 -0.083 0.000 2.121 51 E HA 0.047 4.397 4.350 0.000 0.000 0.194 51 E C 0.696 177.249 176.600 -0.078 0.000 0.940 51 E CA -0.293 56.056 56.400 -0.085 0.000 0.884 51 E CB -0.361 29.253 29.700 -0.143 0.000 0.874 51 E HN 0.497 nan 8.360 nan 0.000 0.471 52 R N 0.750 121.199 120.500 -0.085 0.000 2.543 52 R HA -0.169 4.171 4.340 0.000 0.000 0.280 52 R C 0.744 177.011 176.300 -0.055 0.000 0.885 52 R CA 1.287 57.347 56.100 -0.067 0.000 1.130 52 R CB -0.298 29.964 30.300 -0.062 0.000 0.871 52 R HN 0.488 nan 8.270 nan 0.000 0.424 53 G N 1.546 110.319 108.800 -0.045 0.000 2.176 53 G HA2 -0.288 3.673 3.960 0.000 0.000 0.253 53 G HA3 -0.288 3.673 3.960 0.000 0.000 0.253 53 G C -0.002 174.880 174.900 -0.030 0.000 0.979 53 G CA 0.165 45.244 45.100 -0.035 0.000 0.641 53 G HN 0.967 nan 8.290 nan 0.000 0.530 54 A N -0.077 122.722 122.820 -0.034 0.000 2.261 54 A HA 0.911 5.231 4.320 0.000 0.000 0.323 54 A C -2.191 175.378 177.584 -0.026 0.000 1.107 54 A CA -1.192 50.830 52.037 -0.024 0.000 0.883 54 A CB 0.614 19.602 19.000 -0.019 0.000 1.251 54 A HN 0.154 nan 8.150 nan 0.000 0.502 55 P HA 0.393 nan 4.420 nan 0.000 0.275 55 P C 0.672 177.958 177.300 -0.023 0.000 1.227 55 P CA 1.302 64.393 63.100 -0.015 0.000 0.781 55 P CB 0.779 32.477 31.700 -0.004 0.000 0.906 56 G N 1.613 110.396 108.800 -0.029 0.000 2.203 56 G HA2 -0.166 3.795 3.960 0.000 0.000 0.263 56 G HA3 -0.166 3.795 3.960 0.000 0.000 0.263 56 G C 0.449 175.293 174.900 -0.092 0.000 1.012 56 G CA 0.057 45.130 45.100 -0.045 0.000 0.749 56 G HN 0.856 nan 8.290 nan 0.000 0.512 57 A N -1.016 121.752 122.820 -0.086 0.000 2.440 57 A HA 0.678 4.998 4.320 0.000 0.000 0.251 57 A C 0.975 178.476 177.584 -0.138 0.000 1.089 57 A CA 1.023 52.989 52.037 -0.119 0.000 0.779 57 A CB 0.437 19.384 19.000 -0.089 0.000 1.022 57 A HN 0.579 nan 8.150 nan 0.000 0.492 58 Q N 1.339 121.023 119.800 -0.194 0.000 2.254 58 Q HA 0.244 4.584 4.340 0.000 0.000 0.259 58 Q C -0.053 175.858 176.000 -0.148 0.000 0.815 58 Q CA 0.086 55.786 55.803 -0.172 0.000 0.961 58 Q CB 0.332 28.921 28.738 -0.248 0.000 1.140 58 Q HN 0.732 nan 8.270 nan 0.000 0.502 59 L N 1.757 122.857 121.223 -0.206 0.000 2.873 59 L HA 0.197 4.537 4.340 0.000 0.000 0.236 59 L C 0.955 177.754 176.870 -0.118 0.000 1.375 59 L CA 0.021 54.744 54.840 -0.194 0.000 1.239 59 L CB -0.204 41.642 42.059 -0.354 0.000 1.603 59 L HN 0.251 nan 8.230 nan 0.000 0.430 60 I N -0.623 119.903 120.570 -0.073 0.000 2.188 60 I HA -0.078 4.093 4.170 0.000 0.000 0.237 60 I C 1.590 177.696 176.117 -0.018 0.000 1.073 60 I CA 0.825 62.097 61.300 -0.047 0.000 1.359 60 I CB 0.111 38.088 38.000 -0.038 0.000 1.083 60 I HN 0.473 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 0.000 0.000 0.287 61 T C 1.111 175.847 174.700 0.059 0.000 1.014 61 T CA 0.130 62.249 62.100 0.030 0.000 1.049 61 T CB 0.722 69.611 68.868 0.034 0.000 1.001 61 T HN 0.340 nan 8.240 nan 0.000 0.525 62 Y N 0.430 120.779 120.300 0.082 0.000 2.242 62 Y HA 0.154 4.704 4.550 0.000 0.000 0.291 62 Y C -0.116 175.868 175.900 0.140 0.000 1.137 62 Y CA 1.230 59.405 58.100 0.125 0.000 1.181 62 Y CB -2.816 35.737 38.460 0.155 0.000 0.989 62 Y HN 0.726 nan 8.280 nan 0.000 0.527 63 P HA -0.145 nan 4.420 nan 0.000 0.217 63 P C 1.448 178.852 177.300 0.173 0.000 1.150 63 P CA 1.788 64.960 63.100 0.121 0.000 0.832 63 P CB -0.185 31.559 31.700 0.073 0.000 0.787 64 R N -0.356 120.241 120.500 0.161 0.000 2.061 64 R HA -0.037 4.303 4.340 0.000 0.000 0.230 64 R C 2.358 178.850 176.300 0.320 0.000 1.140 64 R CA 1.566 57.799 56.100 0.222 0.000 0.940 64 R CB -1.269 29.111 30.300 0.133 0.000 0.839 64 R HN 0.094 nan 8.270 nan 0.000 0.429 65 A N 1.468 124.430 122.820 0.237 0.000 1.927 65 A HA -0.233 4.087 4.320 0.000 0.000 0.220 65 A C 2.119 179.967 177.584 0.439 0.000 1.185 65 A CA 1.500 53.724 52.037 0.311 0.000 0.639 65 A CB -0.705 18.414 19.000 0.198 0.000 0.820 65 A HN 0.278 nan 8.150 nan 0.000 0.451 66 L N -0.821 120.599 121.223 0.328 0.000 1.971 66 L HA -0.219 4.121 4.340 0.000 0.000 0.215 66 L C 2.381 179.454 176.870 0.340 0.000 1.072 66 L CA 2.635 57.648 54.840 0.289 0.000 0.758 66 L CB -0.719 41.481 42.059 0.235 0.000 0.889 66 L HN 0.720 nan 8.230 nan 0.000 0.433 67 W N -0.753 120.649 121.300 0.169 0.000 2.315 67 W HA -0.361 4.299 4.660 0.000 0.000 0.323 67 W C 2.367 178.998 176.519 0.186 0.000 1.233 67 W CA 1.654 59.094 57.345 0.158 0.000 1.267 67 W CB -0.941 28.616 29.460 0.162 0.000 1.160 67 W HN 0.501 nan 8.180 nan 0.000 0.474 68 W N 2.218 123.511 121.300 -0.011 0.000 2.290 68 W HA -0.346 4.314 4.660 0.000 0.000 0.323 68 W C 2.624 179.045 176.519 -0.163 0.000 1.260 68 W CA 3.586 60.830 57.345 -0.168 0.000 1.266 68 W CB -0.987 28.468 29.460 -0.007 0.000 1.149 68 W HN -0.167 nan 8.180 nan 0.000 0.482 69 S N 0.330 115.840 115.700 -0.317 0.000 2.365 69 S HA -0.276 4.194 4.470 0.000 0.000 0.225 69 S C 1.829 176.158 174.600 -0.452 0.000 1.039 69 S CA 2.196 60.060 58.200 -0.561 0.000 1.033 69 S CB -1.055 62.055 63.200 -0.150 0.000 0.887 69 S HN 0.237 nan 8.310 nan 0.000 0.447 70 V N 1.827 121.569 119.914 -0.286 0.000 2.233 70 V HA -0.221 3.900 4.120 0.000 0.000 0.247 70 V C 2.444 178.285 176.094 -0.421 0.000 1.050 70 V CA 2.150 64.302 62.300 -0.246 0.000 1.010 70 V CB -0.783 30.967 31.823 -0.121 0.000 0.637 70 V HN 0.558 nan 8.190 nan 0.000 0.444 71 E N -0.221 119.574 120.200 -0.675 0.000 2.267 71 E HA -0.225 4.125 4.350 0.000 0.000 0.197 71 E C 2.007 178.285 176.600 -0.536 0.000 0.998 71 E CA 1.792 57.766 56.400 -0.711 0.000 0.830 71 E CB -0.016 29.165 29.700 -0.865 0.000 0.751 71 E HN 0.691 nan 8.360 nan 0.000 0.491 72 T N -0.371 113.818 114.554 -0.608 0.000 2.953 72 T HA 0.146 4.496 4.350 0.000 0.000 0.247 72 T C 1.764 176.241 174.700 -0.372 0.000 1.029 72 T CA 0.707 62.475 62.100 -0.554 0.000 1.144 72 T CB -0.020 68.268 68.868 -0.967 0.000 0.870 72 T HN 0.272 nan 8.240 nan 0.000 0.446 73 A N 1.847 124.468 122.820 -0.333 0.000 2.121 73 A HA -0.040 4.281 4.320 0.000 0.000 0.218 73 A C 2.322 179.847 177.584 -0.098 0.000 1.154 73 A CA 1.756 53.697 52.037 -0.161 0.000 0.679 73 A CB -0.849 18.095 19.000 -0.093 0.000 0.795 73 A HN 0.597 nan 8.150 nan 0.000 0.458 74 T N -4.204 110.229 114.554 -0.202 0.000 3.040 74 T HA 0.143 4.493 4.350 0.000 0.000 0.250 74 T C 1.020 175.538 174.700 -0.303 0.000 1.058 74 T CA 1.250 63.179 62.100 -0.285 0.000 0.988 74 T CB -0.630 68.072 68.868 -0.276 0.000 0.993 74 T HN 1.350 nan 8.240 nan 0.000 0.519 75 T N -0.433 113.959 114.554 -0.270 0.000 5.060 75 T HA -0.254 4.096 4.350 0.000 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 -2.862 65.896 68.868 -0.183 0.000 1.982 75 T HN 0.371 nan 8.240 nan 0.000 0.955 76 V N 1.138 120.841 119.914 -0.352 0.000 2.594 76 V HA 0.142 4.262 4.120 0.000 0.000 0.253 76 V C 2.744 178.588 176.094 -0.417 0.000 1.069 76 V CA 1.665 63.699 62.300 -0.443 0.000 1.082 76 V CB -1.485 29.919 31.823 -0.698 0.000 0.680 76 V HN 1.624 nan 8.190 nan 0.000 0.469 77 G N -0.569 108.026 108.800 -0.341 0.000 2.450 77 G HA2 -0.362 3.599 3.960 0.000 0.000 0.302 77 G HA3 -0.362 3.599 3.960 0.000 0.000 0.302 77 G C 0.444 175.315 174.900 -0.048 0.000 0.957 77 G CA 0.979 45.978 45.100 -0.168 0.000 1.005 77 G HN 0.599 nan 8.290 nan 0.000 0.514 78 Y N -0.564 119.740 120.300 0.006 0.000 2.271 78 Y HA -0.097 4.453 4.550 0.000 0.000 0.284 78 Y C 2.591 178.551 175.900 0.099 0.000 1.189 78 Y CA 1.110 59.248 58.100 0.063 0.000 1.229 78 Y CB -0.104 38.424 38.460 0.113 0.000 0.973 78 Y HN 1.062 nan 8.280 nan 0.000 0.537 79 G N 0.475 109.441 108.800 0.278 0.000 2.160 79 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 79 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 79 G C 0.486 175.594 174.900 0.345 0.000 1.022 79 G CA 0.532 45.810 45.100 0.296 0.000 0.741 79 G HN 0.612 nan 8.290 nan 0.000 0.508 80 D N -0.688 119.907 120.400 0.326 0.000 2.354 80 D HA 0.153 4.793 4.640 0.000 0.000 0.209 80 D C 0.910 177.325 176.300 0.192 0.000 1.015 80 D CA 0.368 54.520 54.000 0.254 0.000 0.867 80 D CB 0.350 41.309 40.800 0.266 0.000 0.933 80 D HN 0.507 nan 8.370 nan 0.000 0.520 81 L N 0.380 121.746 121.223 0.238 0.000 2.513 81 L HA 0.458 4.798 4.340 0.000 0.000 0.261 81 L C -1.420 175.553 176.870 0.171 0.000 0.945 81 L CA -1.258 53.629 54.840 0.077 0.000 0.848 81 L CB 2.109 44.274 42.059 0.177 0.000 1.334 81 L HN 0.036 nan 8.230 nan 0.000 0.407 82 Y N 1.722 121.969 120.300 -0.089 0.000 2.741 82 Y HA 0.736 5.286 4.550 0.000 0.000 0.339 82 Y C -3.200 172.541 175.900 -0.266 0.000 1.226 82 Y CA -2.338 55.692 58.100 -0.116 0.000 1.072 82 Y CB 0.812 39.312 38.460 0.067 0.000 1.331 82 Y HN 0.251 nan 8.280 nan 0.000 0.453 83 P HA 0.338 nan 4.420 nan 0.000 0.281 83 P C -0.310 177.057 177.300 0.112 0.000 1.249 83 P CA -0.349 62.710 63.100 -0.069 0.000 0.810 83 P CB 2.753 34.422 31.700 -0.052 0.000 1.008 84 V N -0.267 119.665 119.914 0.029 0.000 3.411 84 V HA 0.069 4.189 4.120 0.000 0.000 0.287 84 V C 1.074 177.194 176.094 0.043 0.000 1.543 84 V CA 0.498 62.840 62.300 0.069 0.000 1.028 84 V CB 0.279 32.126 31.823 0.041 0.000 0.840 84 V HN 0.705 nan 8.190 nan 0.000 0.435 85 T N -2.021 112.553 114.554 0.034 0.000 2.882 85 T HA 0.584 4.934 4.350 0.000 0.000 0.287 85 T C 1.521 176.261 174.700 0.067 0.000 0.992 85 T CA 0.295 62.434 62.100 0.064 0.000 1.076 85 T CB 1.788 70.712 68.868 0.093 0.000 0.961 85 T HN 0.289 nan 8.240 nan 0.000 0.490 86 L N 1.209 122.456 121.223 0.039 0.000 2.263 86 L HA 0.096 4.436 4.340 0.000 0.000 0.216 86 L C 2.276 179.069 176.870 -0.129 0.000 1.111 86 L CA 1.589 56.390 54.840 -0.065 0.000 0.773 86 L CB -2.037 39.945 42.059 -0.129 0.000 0.906 86 L HN 1.015 nan 8.230 nan 0.000 0.439 87 W N -0.612 120.686 121.300 -0.003 0.000 2.539 87 W HA 0.273 4.932 4.660 -0.000 0.000 0.299 87 W C 2.583 179.105 176.519 0.004 0.000 1.165 87 W CA 1.015 58.359 57.345 -0.001 0.000 1.400 87 W CB -0.571 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 0.628 109.565 108.800 0.228 0.000 2.475 88 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 88 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 88 G C 1.487 176.460 174.900 0.121 0.000 1.125 88 G CA 0.802 45.964 45.100 0.103 0.000 0.755 88 G HN 0.193 nan 8.290 nan 0.000 0.565 89 R N -0.567 119.994 120.500 0.102 0.000 2.235 89 R HA 0.016 4.356 4.340 0.000 0.000 0.213 89 R C 2.341 178.704 176.300 0.105 0.000 1.059 89 R CA 0.880 57.043 56.100 0.106 0.000 0.997 89 R CB -0.418 29.913 30.300 0.051 0.000 0.884 89 R HN 0.444 nan 8.270 nan 0.000 0.462 90 C N -0.402 118.956 119.300 0.096 0.000 2.538 90 C HA 0.036 4.496 4.460 0.000 0.000 0.281 90 C C 2.648 177.728 174.990 0.150 0.000 1.320 90 C CA -0.071 58.994 59.018 0.078 0.000 1.714 90 C CB -0.508 27.251 27.740 0.031 0.000 2.095 90 C HN 0.189 nan 8.230 nan 0.000 0.497 91 V N 2.099 122.144 119.914 0.219 0.000 2.453 91 V HA -0.270 3.850 4.120 0.000 0.000 0.252 91 V C 2.650 178.920 176.094 0.294 0.000 1.068 91 V CA 2.279 64.732 62.300 0.255 0.000 1.070 91 V CB -1.388 30.610 31.823 0.291 0.000 0.664 91 V HN 0.619 nan 8.190 nan 0.000 0.461 92 A N 0.172 123.205 122.820 0.355 0.000 1.828 92 A HA -0.160 4.160 4.320 0.000 0.000 0.215 92 A C 2.368 180.025 177.584 0.121 0.000 1.203 92 A CA 2.102 54.344 52.037 0.342 0.000 0.614 92 A CB -0.985 18.258 19.000 0.405 0.000 0.844 92 A HN 0.289 nan 8.150 nan 0.000 0.445 93 V N -0.047 119.927 119.914 0.099 0.000 2.277 93 V HA -0.345 3.775 4.120 0.000 0.000 0.255 93 V C 2.550 178.660 176.094 0.026 0.000 1.074 93 V CA 2.383 64.709 62.300 0.043 0.000 1.058 93 V CB -1.256 30.586 31.823 0.032 0.000 0.656 93 V HN 0.377 nan 8.190 nan 0.000 0.449 94 V N -0.556 119.385 119.914 0.045 0.000 2.261 94 V HA -0.248 3.872 4.120 0.000 0.000 0.246 94 V C 2.393 178.489 176.094 0.003 0.000 1.047 94 V CA 2.127 64.446 62.300 0.032 0.000 1.015 94 V CB -0.561 31.298 31.823 0.059 0.000 0.642 94 V HN 0.418 nan 8.190 nan 0.000 0.446 95 V N -0.193 119.714 119.914 -0.013 0.000 2.252 95 V HA -0.391 3.729 4.120 0.000 0.000 0.249 95 V C 2.369 178.404 176.094 -0.099 0.000 1.056 95 V CA 2.718 64.966 62.300 -0.088 0.000 1.022 95 V CB -0.698 30.988 31.823 -0.228 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 -0.098 0.000 2.180 96 M HA -0.190 4.290 4.480 0.000 0.000 0.260 96 M C 2.235 178.510 176.300 -0.041 0.000 1.071 96 M CA 2.139 57.389 55.300 -0.085 0.000 1.096 96 M CB -0.951 31.609 32.600 -0.067 0.000 1.276 96 M HN 0.240 nan 8.290 nan 0.000 0.426 97 V N 0.899 120.798 119.914 -0.025 0.000 2.370 97 V HA -0.332 3.788 4.120 0.000 0.000 0.252 97 V C 2.703 178.793 176.094 -0.006 0.000 1.068 97 V CA 2.060 64.353 62.300 -0.013 0.000 1.061 97 V CB -1.757 30.061 31.823 -0.008 0.000 0.656 97 V HN 0.588 nan 8.190 nan 0.000 0.455 98 A N 0.775 123.588 122.820 -0.012 0.000 1.851 98 A HA -0.129 4.191 4.320 0.000 0.000 0.216 98 A C 2.486 180.069 177.584 -0.000 0.000 1.195 98 A CA 2.286 54.315 52.037 -0.014 0.000 0.622 98 A CB -1.481 17.505 19.000 -0.023 0.000 0.831 98 A HN 0.527 nan 8.150 nan 0.000 0.444 99 G N -0.046 108.768 108.800 0.023 0.000 2.459 99 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 99 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 99 G C 1.541 176.592 174.900 0.251 0.000 1.183 99 G CA 1.183 46.368 45.100 0.142 0.000 0.776 99 G HN 0.492 nan 8.290 nan 0.000 0.552 100 I N 0.822 121.461 120.570 0.115 0.000 2.113 100 I HA -0.258 3.912 4.170 0.000 0.000 0.242 100 I C 3.006 179.180 176.117 0.095 0.000 1.064 100 I CA 1.812 63.160 61.300 0.081 0.000 1.320 100 I CB -0.919 37.086 38.000 0.009 0.000 1.028 100 I HN 0.137 nan 8.210 nan 0.000 0.406 101 T N 0.317 114.899 114.554 0.047 0.000 2.622 101 T HA -0.180 4.170 4.350 0.000 0.000 0.266 101 T C 2.128 176.830 174.700 0.003 0.000 1.047 101 T CA 1.966 64.076 62.100 0.016 0.000 1.159 101 T CB -0.346 68.518 68.868 -0.006 0.000 0.863 101 T HN 0.312 nan 8.240 nan 0.000 0.422 102 S N 1.164 116.846 115.700 -0.030 0.000 2.368 102 S HA -0.129 4.341 4.470 0.000 0.000 0.226 102 S C 1.772 176.276 174.600 -0.161 0.000 1.044 102 S CA 1.558 59.675 58.200 -0.139 0.000 1.062 102 S CB -0.730 62.317 63.200 -0.255 0.000 0.931 102 S HN 0.428 nan 8.310 nan 0.000 0.440 103 F N 1.631 121.544 119.950 -0.061 0.000 2.102 103 F HA 0.008 4.535 4.527 0.000 0.000 0.298 103 F C 2.776 178.536 175.800 -0.067 0.000 1.105 103 F CA 0.929 58.892 58.000 -0.063 0.000 1.239 103 F CB -1.185 37.779 39.000 -0.061 0.000 0.991 103 F HN 0.318 nan 8.300 nan 0.000 0.474 104 G N 0.107 108.990 108.800 0.139 0.000 2.475 104 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 104 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 104 G C 1.630 176.526 174.900 -0.007 0.000 1.125 104 G CA 1.134 46.261 45.100 0.045 0.000 0.755 104 G HN 0.341 nan 8.290 nan 0.000 0.565 105 L N 0.575 121.781 121.223 -0.028 0.000 1.988 105 L HA 0.015 4.355 4.340 0.000 0.000 0.207 105 L C 2.869 179.676 176.870 -0.105 0.000 1.071 105 L CA 1.456 56.254 54.840 -0.071 0.000 0.744 105 L CB -0.517 41.493 42.059 -0.083 0.000 0.893 105 L HN 0.040 nan 8.230 nan 0.000 0.433 106 V N -0.293 119.554 119.914 -0.111 0.000 2.568 106 V HA -0.298 3.822 4.120 0.000 0.000 0.253 106 V C 2.444 178.459 176.094 -0.133 0.000 1.072 106 V CA 2.143 64.356 62.300 -0.145 0.000 1.084 106 V CB -1.218 30.532 31.823 -0.121 0.000 0.676 106 V HN 0.594 nan 8.190 nan 0.000 0.469 107 T N 0.076 114.589 114.554 -0.070 0.000 2.904 107 T HA -0.048 4.302 4.350 0.000 0.000 0.267 107 T C 2.074 176.706 174.700 -0.114 0.000 1.059 107 T CA 1.344 63.404 62.100 -0.067 0.000 1.137 107 T CB -0.245 68.610 68.868 -0.021 0.000 0.879 107 T HN 0.590 nan 8.240 nan 0.000 0.467 108 A N 1.584 124.332 122.820 -0.120 0.000 1.873 108 A HA 0.184 4.504 4.320 0.000 0.000 0.215 108 A C 2.649 180.102 177.584 -0.219 0.000 1.186 108 A CA 1.760 53.711 52.037 -0.142 0.000 0.616 108 A CB -1.164 17.763 19.000 -0.122 0.000 0.823 108 A HN 0.483 nan 8.150 nan 0.000 0.442 109 A N -0.277 122.376 122.820 -0.277 0.000 1.908 109 A HA -0.082 4.238 4.320 0.000 0.000 0.218 109 A C 2.191 179.521 177.584 -0.424 0.000 1.181 109 A CA 1.528 53.313 52.037 -0.419 0.000 0.627 109 A CB -0.678 17.954 19.000 -0.613 0.000 0.818 109 A HN 0.476 nan 8.150 nan 0.000 0.445 110 L N -0.985 120.021 121.223 -0.362 0.000 2.043 110 L HA -0.269 4.071 4.340 0.000 0.000 0.212 110 L C 3.103 179.765 176.870 -0.347 0.000 1.075 110 L CA 1.313 55.997 54.840 -0.259 0.000 0.752 110 L CB -0.512 41.401 42.059 -0.245 0.000 0.891 110 L HN 0.500 nan 8.230 nan 0.000 0.432 111 A N -1.186 121.468 122.820 -0.276 0.000 1.854 111 A HA -0.217 4.103 4.320 0.000 0.000 0.214 111 A C 2.353 179.903 177.584 -0.057 0.000 1.192 111 A CA 2.039 53.966 52.037 -0.185 0.000 0.611 111 A CB -1.028 17.917 19.000 -0.093 0.000 0.832 111 A HN 0.343 nan 8.150 nan 0.000 0.442 112 T N -1.970 112.519 114.554 -0.109 0.000 2.869 112 T HA -0.203 4.148 4.350 0.000 0.000 0.270 112 T C 1.429 176.170 174.700 0.068 0.000 1.082 112 T CA 1.970 63.996 62.100 -0.122 0.000 1.123 112 T CB -0.378 68.248 68.868 -0.402 0.000 0.856 112 T HN 0.679 nan 8.240 nan 0.000 0.499 113 W N 0.137 121.425 121.300 -0.020 0.000 2.443 113 W HA 0.218 4.878 4.660 0.000 0.000 0.296 113 W C 1.607 178.315 176.519 0.314 0.000 1.202 113 W CA 0.202 57.699 57.345 0.255 0.000 1.312 113 W CB -0.822 28.852 29.460 0.357 0.000 1.120 113 W HN 0.303 nan 8.180 nan 0.000 0.536 114 F N 0.122 120.003 119.950 -0.115 0.000 2.216 114 F HA -0.206 4.321 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 0.998 58.811 58.000 -0.313 0.000 1.326 114 F CB -0.314 38.566 39.000 -0.200 0.000 1.027 114 F HN -0.348 nan 8.300 nan 0.000 0.497 115 V N -0.493 119.503 119.914 0.136 0.000 3.573 115 V HA -0.051 4.069 4.120 0.000 0.000 0.270 115 V C 2.127 178.265 176.094 0.074 0.000 1.221 115 V CA 1.268 63.610 62.300 0.071 0.000 1.163 115 V CB -0.612 31.243 31.823 0.054 0.000 0.847 115 V HN 0.407 nan 8.190 nan 0.000 0.468 116 G N 0.393 109.261 108.800 0.114 0.000 2.492 116 G HA2 -0.063 3.897 3.960 0.000 0.000 0.214 116 G HA3 -0.063 3.897 3.960 0.000 0.000 0.214 116 G C 1.602 176.556 174.900 0.089 0.000 1.147 116 G CA 0.685 45.878 45.100 0.155 0.000 0.809 116 G HN 0.550 nan 8.290 nan 0.000 0.533 117 R N -0.053 120.455 120.500 0.014 0.000 2.393 117 R HA 0.609 4.949 4.340 0.000 0.000 0.244 117 R C 1.739 178.009 176.300 -0.050 0.000 0.920 117 R CA 1.339 57.422 56.100 -0.027 0.000 1.076 117 R CB -1.048 29.194 30.300 -0.097 0.000 1.119 117 R HN 0.498 nan 8.270 nan 0.000 0.524 118 E N -0.312 119.869 120.200 -0.032 0.000 2.307 118 E HA 0.018 4.368 4.350 0.000 0.000 0.195 118 E C 1.705 178.298 176.600 -0.013 0.000 0.975 118 E CA 0.393 56.770 56.400 -0.037 0.000 0.878 118 E CB 0.138 29.820 29.700 -0.030 0.000 0.845 118 E HN 0.462 nan 8.360 nan 0.000 0.488 119 Q N -0.900 118.904 119.800 0.008 0.000 2.319 119 Q HA 0.164 4.504 4.340 0.000 0.000 0.209 119 Q C 1.443 177.455 176.000 0.020 0.000 0.884 119 Q CA 0.431 56.243 55.803 0.016 0.000 0.938 119 Q CB 1.238 29.993 28.738 0.029 0.000 1.098 119 Q HN 0.718 nan 8.270 nan 0.000 0.517 120 E N 0.610 120.822 120.200 0.021 0.000 2.216 120 E HA -0.109 4.242 4.350 0.000 0.000 0.192 120 E C 2.069 178.677 176.600 0.012 0.000 0.988 120 E CA 0.989 57.405 56.400 0.026 0.000 0.834 120 E CB 0.435 30.156 29.700 0.035 0.000 0.772 120 E HN 0.269 nan 8.360 nan 0.000 0.479 121 R N 0.418 120.918 120.500 -0.001 0.000 2.074 121 R HA 0.107 4.447 4.340 0.000 0.000 0.218 121 R C 2.393 178.690 176.300 -0.004 0.000 1.137 121 R CA 1.368 57.464 56.100 -0.007 0.000 0.998 121 R CB -1.454 28.834 30.300 -0.020 0.000 0.895 121 R HN 0.209 nan 8.270 nan 0.000 0.442 122 R N 0.051 120.548 120.500 -0.006 0.000 2.096 122 R HA 0.346 4.686 4.340 0.000 0.000 0.229 122 R C 1.707 178.008 176.300 0.002 0.000 1.134 122 R CA 2.093 58.191 56.100 -0.003 0.000 0.917 122 R CB -1.304 28.993 30.300 -0.004 0.000 0.832 122 R HN 1.581 nan 8.270 nan 0.000 0.430 123 G N 0.000 108.804 108.800 0.007 0.000 5.446 123 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 123 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 123 G CA 0.000 45.107 45.100 0.011 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925