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 2vtx_1_C DATA FIRST_RESID 16 DATA SEQUENCE DLIWGCELNE QNKTFEFKVX XXXXXXXHQL ALRTVCLGDK AKDEFHIVEI DATA SEQUENCE VDXXXXXXKS VPIATLKPSI LPMATMVGIE LDPPVTFRLK AGSGPLYISG DATA SEQUENCE QHV 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.368 176.300 0.114 0.000 2.045 16 D CA 0.000 54.039 54.000 0.065 0.000 0.868 16 D CB 0.000 40.830 40.800 0.051 0.000 0.688 17 L N -1.923 119.374 121.223 0.123 0.000 5.662 17 L HA 0.227 4.567 4.340 0.000 0.000 0.232 17 L C -2.037 174.960 176.870 0.212 0.000 1.110 17 L CA -0.822 54.109 54.840 0.152 0.000 0.671 17 L CB -0.405 41.748 42.059 0.157 0.000 1.374 17 L HN 0.145 nan 8.230 nan 0.000 0.125 18 I N 3.205 123.868 120.570 0.155 0.000 2.529 18 I HA 0.619 4.789 4.170 0.000 0.000 0.284 18 I C -0.473 175.771 176.117 0.212 0.000 1.082 18 I CA 0.648 62.029 61.300 0.135 0.000 1.406 18 I CB 0.844 38.877 38.000 0.054 0.000 1.405 18 I HN 0.765 nan 8.210 nan 0.000 0.548 19 W N 6.831 128.103 121.300 -0.046 0.000 2.844 19 W HA 0.775 5.435 4.660 -0.000 0.000 0.340 19 W C -0.687 175.756 176.519 -0.127 0.000 1.093 19 W CA -0.580 56.731 57.345 -0.057 0.000 1.212 19 W CB 1.931 31.279 29.460 -0.186 0.000 1.422 19 W HN 0.612 nan 8.180 nan 0.000 0.515 20 G N 1.997 109.990 108.800 -1.345 0.000 2.732 20 G HA2 0.570 4.530 3.960 0.000 0.000 0.296 20 G HA3 0.570 4.530 3.960 0.000 0.000 0.296 20 G C -1.499 172.440 174.900 -1.602 0.000 1.448 20 G CA -0.364 43.960 45.100 -1.294 0.000 0.911 20 G HN 1.187 nan 8.290 nan 0.000 0.528 21 C N -0.097 118.407 119.300 -1.327 0.000 2.913 21 C HA 0.949 5.409 4.460 0.000 0.000 0.322 21 C C -0.533 174.205 174.990 -0.420 0.000 1.292 21 C CA -0.983 57.439 59.018 -0.994 0.000 1.649 21 C CB 1.657 28.519 27.740 -1.463 0.000 2.139 21 C HN 0.969 nan 8.230 nan 0.000 0.475 22 E N 0.850 120.915 120.200 -0.225 0.000 2.224 22 E HA 0.697 5.047 4.350 0.000 0.000 0.265 22 E C -1.560 175.022 176.600 -0.030 0.000 0.878 22 E CA -0.504 55.864 56.400 -0.053 0.000 0.759 22 E CB 1.283 31.029 29.700 0.078 0.000 1.164 22 E HN 0.756 nan 8.360 nan 0.000 0.414 23 L N 4.028 125.216 121.223 -0.058 0.000 2.334 23 L HA 0.619 4.959 4.340 0.000 0.000 0.276 23 L C -0.224 176.635 176.870 -0.019 0.000 1.014 23 L CA -0.925 53.928 54.840 0.021 0.000 0.815 23 L CB 1.417 43.510 42.059 0.056 0.000 1.268 23 L HN 0.651 nan 8.230 nan 0.000 0.428 24 N N -0.847 117.865 118.700 0.020 0.000 3.277 24 N HA 0.134 4.874 4.740 0.000 0.000 0.278 24 N C 0.188 175.712 175.510 0.024 0.000 1.544 24 N CA -0.820 52.237 53.050 0.011 0.000 0.869 24 N CB 0.555 39.038 38.487 -0.007 0.000 1.584 24 N HN 0.419 nan 8.380 nan 0.000 0.564 25 E N -0.613 119.595 120.200 0.013 0.000 2.130 25 E HA -0.190 4.160 4.350 0.000 0.000 0.196 25 E C 0.384 176.996 176.600 0.020 0.000 0.998 25 E CA 1.939 58.346 56.400 0.010 0.000 0.806 25 E CB -0.086 29.614 29.700 0.001 0.000 0.738 25 E HN 0.622 nan 8.360 nan 0.000 0.459 26 Q N -0.144 119.672 119.800 0.025 0.000 2.217 26 Q HA 0.318 4.658 4.340 0.000 0.000 0.226 26 Q C -0.782 175.244 176.000 0.044 0.000 0.875 26 Q CA 0.011 55.832 55.803 0.031 0.000 0.974 26 Q CB 0.562 29.316 28.738 0.027 0.000 1.079 26 Q HN 0.083 nan 8.270 nan 0.000 0.463 27 N N -0.356 118.377 118.700 0.055 0.000 3.054 27 N HA 0.003 4.743 4.740 0.000 0.000 0.182 27 N C -0.492 175.076 175.510 0.097 0.000 1.267 27 N CA 0.026 53.126 53.050 0.083 0.000 1.495 27 N CB 0.381 38.925 38.487 0.094 0.000 1.612 27 N HN 0.081 nan 8.380 nan 0.000 0.625 28 K N -0.092 120.359 120.400 0.085 0.000 2.487 28 K HA 0.126 4.446 4.320 0.000 0.000 0.192 28 K C 0.194 176.873 176.600 0.131 0.000 1.027 28 K CA 0.663 57.004 56.287 0.089 0.000 1.054 28 K CB 0.492 33.030 32.500 0.064 0.000 0.824 28 K HN 0.064 nan 8.250 nan 0.000 0.510 29 T N -0.060 114.592 114.554 0.162 0.000 2.903 29 T HA 0.506 4.856 4.350 0.000 0.000 0.299 29 T C -1.893 173.000 174.700 0.322 0.000 1.093 29 T CA -0.565 61.657 62.100 0.203 0.000 1.002 29 T CB 1.364 70.306 68.868 0.124 0.000 1.127 29 T HN 0.069 nan 8.240 nan 0.000 0.488 30 F N 2.095 122.183 119.950 0.229 0.000 2.722 30 F HA 0.461 4.988 4.527 -0.000 0.000 0.336 30 F C -0.804 175.192 175.800 0.326 0.000 1.216 30 F CA -0.649 57.519 58.000 0.281 0.000 1.065 30 F CB 1.356 40.558 39.000 0.336 0.000 1.325 30 F HN 0.527 nan 8.300 nan 0.000 0.524 31 E N 6.077 126.125 120.200 -0.253 0.000 2.200 31 E HA 0.281 4.631 4.350 0.000 0.000 0.283 31 E C -1.644 174.939 176.600 -0.028 0.000 1.015 31 E CA -0.740 55.617 56.400 -0.072 0.000 0.819 31 E CB 0.946 30.570 29.700 -0.127 0.000 1.081 31 E HN 0.511 nan 8.360 nan 0.000 0.397 32 F N 4.434 124.503 119.950 0.199 0.000 2.334 32 F HA 0.528 5.055 4.527 -0.000 0.000 0.367 32 F C -0.585 175.263 175.800 0.080 0.000 1.115 32 F CA -0.284 57.894 58.000 0.295 0.000 1.116 32 F CB 0.127 39.326 39.000 0.331 0.000 1.230 32 F HN 0.389 nan 8.300 nan 0.000 0.484 33 K N 5.563 125.631 120.400 -0.554 0.000 2.316 33 K HA 0.877 5.197 4.320 0.000 0.000 0.251 33 K C 0.108 176.405 176.600 -0.504 0.000 0.934 33 K CA -0.271 55.754 56.287 -0.436 0.000 0.802 33 K CB 0.741 33.110 32.500 -0.217 0.000 1.171 33 K HN 2.100 nan 8.250 nan 0.000 0.426 44 Q N 0.853 120.755 119.800 0.170 0.000 2.397 44 Q HA 0.446 4.786 4.340 0.000 0.000 0.275 44 Q C -1.089 174.901 176.000 -0.017 0.000 1.090 44 Q CA -1.316 54.532 55.803 0.075 0.000 0.809 44 Q CB 3.570 32.315 28.738 0.011 0.000 1.362 44 Q HN 0.383 nan 8.270 nan 0.000 0.431 45 L N 1.744 122.870 121.223 -0.162 0.000 2.257 45 L HA 0.536 4.876 4.340 0.000 0.000 0.290 45 L C -0.928 175.787 176.870 -0.258 0.000 1.044 45 L CA 0.036 54.619 54.840 -0.427 0.000 0.810 45 L CB 1.026 42.486 42.059 -0.998 0.000 1.193 45 L HN 0.692 nan 8.230 nan 0.000 0.425 46 A N 6.724 129.420 122.820 -0.208 0.000 2.269 46 A HA 0.491 4.811 4.320 0.000 0.000 0.302 46 A C -0.195 177.319 177.584 -0.115 0.000 1.266 46 A CA -0.574 51.390 52.037 -0.123 0.000 0.894 46 A CB -0.163 18.785 19.000 -0.086 0.000 1.147 46 A HN 0.766 nan 8.150 nan 0.000 0.537 47 L N 2.687 123.866 121.223 -0.073 0.000 2.461 47 L HA 0.262 4.602 4.340 0.000 0.000 0.272 47 L C 1.239 178.094 176.870 -0.024 0.000 1.197 47 L CA -0.415 54.404 54.840 -0.036 0.000 0.836 47 L CB 0.452 42.504 42.059 -0.012 0.000 1.105 47 L HN 0.843 nan 8.230 nan 0.000 0.477 48 R N 0.380 120.870 120.500 -0.016 0.000 2.493 48 R HA 0.210 4.550 4.340 0.000 0.000 0.177 48 R C 0.235 176.523 176.300 -0.020 0.000 0.861 48 R CA 0.739 56.828 56.100 -0.018 0.000 1.083 48 R CB 0.513 30.803 30.300 -0.017 0.000 1.328 48 R HN 0.801 nan 8.270 nan 0.000 0.615 49 T N -1.613 112.924 114.554 -0.028 0.000 2.864 49 T HA 0.672 5.022 4.350 0.000 0.000 0.299 49 T C -0.723 173.952 174.700 -0.042 0.000 1.166 49 T CA -0.691 61.391 62.100 -0.030 0.000 1.007 49 T CB 2.431 71.281 68.868 -0.030 0.000 1.219 49 T HN -0.162 nan 8.240 nan 0.000 0.506 50 V N 1.155 121.048 119.914 -0.034 0.000 2.638 50 V HA 0.791 4.911 4.120 0.000 0.000 0.306 50 V C 0.028 176.107 176.094 -0.026 0.000 1.052 50 V CA -0.631 61.645 62.300 -0.041 0.000 0.885 50 V CB 1.172 32.971 31.823 -0.039 0.000 0.999 50 V HN 1.523 nan 8.190 nan 0.000 0.424 51 C N 4.017 123.309 119.300 -0.012 0.000 3.239 51 C HA 0.786 5.246 4.460 0.000 0.000 0.317 51 C C -1.050 173.914 174.990 -0.044 0.000 1.310 51 C CA -1.063 57.949 59.018 -0.010 0.000 1.371 51 C CB 0.739 28.494 27.740 0.026 0.000 1.714 51 C HN 0.791 nan 8.230 nan 0.000 0.473 52 L N 2.375 123.535 121.223 -0.104 0.000 2.343 52 L HA 0.654 4.994 4.340 0.000 0.000 0.275 52 L C 1.186 177.998 176.870 -0.098 0.000 1.056 52 L CA 0.145 54.850 54.840 -0.225 0.000 0.804 52 L CB 1.177 43.050 42.059 -0.311 0.000 1.203 52 L HN 1.095 nan 8.230 nan 0.000 0.440 53 G N 0.109 108.800 108.800 -0.182 0.000 2.572 53 G HA2 0.086 4.046 3.960 0.000 0.000 0.261 53 G HA3 0.086 4.046 3.960 0.000 0.000 0.261 53 G C 0.562 175.453 174.900 -0.014 0.000 1.197 53 G CA -0.270 44.847 45.100 0.028 0.000 0.870 53 G HN 0.846 nan 8.290 nan 0.000 0.548 54 D N -0.241 120.175 120.400 0.026 0.000 2.312 54 D HA -0.054 4.586 4.640 0.000 0.000 0.211 54 D C 1.282 177.576 176.300 -0.010 0.000 0.964 54 D CA 0.678 54.677 54.000 -0.001 0.000 0.877 54 D CB 0.216 41.020 40.800 0.006 0.000 0.924 54 D HN 0.168 nan 8.370 nan 0.000 0.515 55 K N 0.435 120.832 120.400 -0.006 0.000 2.387 55 K HA 0.374 4.694 4.320 0.000 0.000 0.198 55 K C 0.362 176.957 176.600 -0.009 0.000 1.022 55 K CA -0.250 56.034 56.287 -0.006 0.000 1.128 55 K CB 0.325 32.827 32.500 0.003 0.000 0.853 55 K HN 0.239 nan 8.250 nan 0.000 0.523 56 A N 1.507 124.311 122.820 -0.027 0.000 2.483 56 A HA 0.074 4.394 4.320 0.000 0.000 0.238 56 A C 0.274 177.878 177.584 0.035 0.000 1.070 56 A CA 0.069 52.108 52.037 0.002 0.000 0.770 56 A CB 0.214 19.158 19.000 -0.094 0.000 1.008 56 A HN 0.175 nan 8.150 nan 0.000 0.497 57 K N 0.222 120.667 120.400 0.075 0.000 2.230 57 K HA 0.080 4.400 4.320 0.000 0.000 0.253 57 K C -0.427 176.207 176.600 0.056 0.000 1.008 57 K CA -0.177 56.135 56.287 0.042 0.000 0.910 57 K CB 0.388 32.897 32.500 0.015 0.000 0.994 57 K HN 0.671 nan 8.250 nan 0.000 0.495 58 D N 2.760 123.156 120.400 -0.006 0.000 2.619 58 D HA 0.020 4.660 4.640 0.000 0.000 0.224 58 D C -0.804 175.439 176.300 -0.095 0.000 1.133 58 D CA -0.009 53.962 54.000 -0.050 0.000 1.017 58 D CB -0.254 40.507 40.800 -0.065 0.000 1.077 58 D HN 0.439 nan 8.370 nan 0.000 0.503 59 E N -0.159 119.999 120.200 -0.070 0.000 2.446 59 E HA 0.348 4.698 4.350 0.000 0.000 0.276 59 E C -0.763 175.760 176.600 -0.128 0.000 0.969 59 E CA -1.017 55.296 56.400 -0.145 0.000 0.800 59 E CB 0.577 30.221 29.700 -0.092 0.000 1.341 59 E HN -0.054 nan 8.360 nan 0.000 0.460 60 F N 1.020 121.003 119.950 0.054 0.000 2.495 60 F HA 0.221 4.748 4.527 0.000 0.000 0.365 60 F C 0.256 176.075 175.800 0.032 0.000 1.090 60 F CA 0.153 58.206 58.000 0.089 0.000 1.235 60 F CB 0.486 39.507 39.000 0.035 0.000 1.119 60 F HN 0.373 nan 8.300 nan 0.000 0.562 61 H N 3.574 122.740 119.070 0.160 0.000 2.466 61 H HA 0.569 5.125 4.556 -0.000 0.000 0.338 61 H C -0.484 174.902 175.328 0.097 0.000 1.091 61 H CA -0.543 55.557 56.048 0.085 0.000 1.207 61 H CB 1.218 30.994 29.762 0.023 0.000 1.466 61 H HN 0.391 nan 8.280 nan 0.000 0.493 62 I N 3.398 124.064 120.570 0.161 0.000 2.436 62 I HA 0.286 4.456 4.170 0.000 0.000 0.289 62 I C -0.688 175.493 176.117 0.107 0.000 1.010 62 I CA -1.062 60.308 61.300 0.117 0.000 1.098 62 I CB 1.945 39.992 38.000 0.078 0.000 1.266 62 I HN 0.278 nan 8.210 nan 0.000 0.434 63 V N 7.033 127.011 119.914 0.107 0.000 2.555 63 V HA 0.628 4.748 4.120 0.000 0.000 0.302 63 V C -0.558 175.617 176.094 0.136 0.000 1.038 63 V CA 0.028 62.403 62.300 0.124 0.000 0.887 63 V CB 1.904 33.798 31.823 0.118 0.000 0.991 63 V HN 0.923 nan 8.190 nan 0.000 0.434 64 E N 5.908 126.202 120.200 0.157 0.000 2.359 64 E HA 0.619 4.969 4.350 0.000 0.000 0.266 64 E C -1.295 175.409 176.600 0.173 0.000 0.920 64 E CA -1.146 55.338 56.400 0.140 0.000 0.788 64 E CB 2.757 32.510 29.700 0.089 0.000 1.279 64 E HN 0.624 nan 8.360 nan 0.000 0.438 65 I N 1.595 122.233 120.570 0.114 0.000 2.336 65 I HA 0.252 4.422 4.170 0.000 0.000 0.292 65 I C -0.701 175.411 176.117 -0.008 0.000 0.991 65 I CA -1.114 60.200 61.300 0.023 0.000 1.227 65 I CB 1.704 39.717 38.000 0.020 0.000 1.366 65 I HN 0.314 nan 8.210 nan 0.000 0.466 66 V N 4.767 124.654 119.914 -0.045 0.000 2.459 66 V HA 0.585 4.705 4.120 0.000 0.000 0.295 66 V C -0.736 175.323 176.094 -0.058 0.000 1.029 66 V CA -0.549 61.732 62.300 -0.032 0.000 0.874 66 V CB 1.433 33.247 31.823 -0.015 0.000 0.985 66 V HN 0.831 nan 8.190 nan 0.000 0.438 75 S N 1.250 116.954 115.700 0.007 0.000 2.433 75 S HA 0.705 5.175 4.470 0.000 0.000 0.310 75 S C -0.656 173.954 174.600 0.018 0.000 1.097 75 S CA -0.504 57.704 58.200 0.014 0.000 1.103 75 S CB 1.039 64.249 63.200 0.018 0.000 0.992 75 S HN 0.753 nan 8.310 nan 0.000 0.469 76 V N 7.718 127.647 119.914 0.025 0.000 2.325 76 V HA 0.357 4.477 4.120 0.000 0.000 0.280 76 V C -2.403 173.720 176.094 0.048 0.000 1.016 76 V CA -2.101 60.217 62.300 0.030 0.000 0.818 76 V CB 1.061 32.900 31.823 0.028 0.000 1.019 76 V HN 0.632 nan 8.190 nan 0.000 0.434 77 P HA 0.203 nan 4.420 nan 0.000 0.266 77 P C 0.704 178.038 177.300 0.056 0.000 1.195 77 P CA 0.319 63.451 63.100 0.054 0.000 0.768 77 P CB 0.585 32.307 31.700 0.037 0.000 0.838 78 I N -0.358 120.255 120.570 0.071 0.000 4.655 78 I HA 0.611 4.781 4.170 0.000 0.000 0.333 78 I C 0.072 176.223 176.117 0.057 0.000 1.312 78 I CA -0.203 61.136 61.300 0.065 0.000 1.270 78 I CB 0.726 38.778 38.000 0.088 0.000 1.318 78 I HN 0.156 nan 8.210 nan 0.000 0.456 79 A N 0.821 123.679 122.820 0.062 0.000 2.520 79 A HA 0.825 5.145 4.320 0.000 0.000 0.298 79 A C -0.739 176.889 177.584 0.073 0.000 1.051 79 A CA -0.340 51.731 52.037 0.056 0.000 0.690 79 A CB 1.527 20.554 19.000 0.046 0.000 1.281 79 A HN 0.122 nan 8.150 nan 0.000 0.402 80 T N 2.427 117.029 114.554 0.080 0.000 2.841 80 T HA 0.669 5.019 4.350 0.000 0.000 0.285 80 T C -0.702 174.092 174.700 0.157 0.000 0.991 80 T CA -0.163 62.012 62.100 0.125 0.000 0.966 80 T CB 0.518 69.436 68.868 0.083 0.000 0.962 80 T HN 0.531 nan 8.240 nan 0.000 0.438 81 L N 2.169 123.511 121.223 0.199 0.000 2.415 81 L HA 0.762 5.102 4.340 0.000 0.000 0.256 81 L C -0.626 176.320 176.870 0.126 0.000 1.010 81 L CA -1.085 53.830 54.840 0.124 0.000 0.826 81 L CB 2.638 44.701 42.059 0.006 0.000 1.405 81 L HN 0.441 nan 8.230 nan 0.000 0.410 82 K N 1.407 121.801 120.400 -0.010 0.000 2.571 82 K HA 0.359 4.679 4.320 0.000 0.000 0.252 82 K C -2.525 173.993 176.600 -0.136 0.000 0.956 82 K CA -1.263 54.935 56.287 -0.147 0.000 0.822 82 K CB 2.868 35.059 32.500 -0.515 0.000 1.286 82 K HN 0.056 nan 8.250 nan 0.000 0.439 83 P HA -0.204 nan 4.420 nan 0.000 0.216 83 P C 0.678 177.928 177.300 -0.084 0.000 1.153 83 P CA 1.475 64.510 63.100 -0.109 0.000 0.858 83 P CB 0.226 31.870 31.700 -0.094 0.000 0.789 84 S N -2.897 112.747 115.700 -0.093 0.000 2.605 84 S HA 0.122 4.592 4.470 0.000 0.000 0.217 84 S C 1.335 175.902 174.600 -0.056 0.000 0.958 84 S CA 0.042 58.202 58.200 -0.067 0.000 0.919 84 S CB -0.607 62.553 63.200 -0.068 0.000 0.780 84 S HN -0.080 nan 8.310 nan 0.000 0.507 85 I N -0.346 120.187 120.570 -0.061 0.000 3.739 85 I HA 0.496 4.666 4.170 0.000 0.000 0.272 85 I C -0.246 175.872 176.117 0.001 0.000 1.167 85 I CA 0.185 61.473 61.300 -0.020 0.000 1.386 85 I CB -0.402 37.599 38.000 0.002 0.000 1.490 85 I HN 0.339 nan 8.210 nan 0.000 0.452 86 L N 3.247 124.468 121.223 -0.003 0.000 2.611 86 L HA 0.471 4.811 4.340 0.000 0.000 0.263 86 L C -2.478 174.379 176.870 -0.022 0.000 0.969 86 L CA -0.883 53.959 54.840 0.003 0.000 0.894 86 L CB 2.157 44.236 42.059 0.033 0.000 1.229 86 L HN -0.207 nan 8.230 nan 0.000 0.416 87 P HA 0.128 nan 4.420 nan 0.000 0.257 87 P C -0.371 176.897 177.300 -0.053 0.000 1.241 87 P CA 0.339 63.402 63.100 -0.062 0.000 0.816 87 P CB 0.202 31.868 31.700 -0.057 0.000 1.150 88 M N -2.725 116.857 119.600 -0.030 0.000 2.773 88 M HA 0.827 5.307 4.480 0.000 0.000 0.270 88 M C -2.071 174.223 176.300 -0.010 0.000 1.238 88 M CA -1.183 54.103 55.300 -0.023 0.000 0.832 88 M CB 2.265 34.854 32.600 -0.019 0.000 1.672 88 M HN -0.278 nan 8.290 nan 0.000 0.480 89 A N 0.414 123.228 122.820 -0.009 0.000 2.498 89 A HA 0.849 5.169 4.320 0.000 0.000 0.298 89 A C -0.928 176.652 177.584 -0.007 0.000 1.075 89 A CA -0.719 51.316 52.037 -0.003 0.000 0.714 89 A CB 1.937 20.940 19.000 0.005 0.000 1.299 89 A HN 0.788 nan 8.150 nan 0.000 0.407 90 T N 3.659 118.211 114.554 -0.005 0.000 2.771 90 T HA 0.480 4.830 4.350 0.000 0.000 0.291 90 T C -0.001 174.697 174.700 -0.004 0.000 0.954 90 T CA -0.071 62.025 62.100 -0.007 0.000 1.045 90 T CB 0.231 69.096 68.868 -0.006 0.000 0.917 90 T HN 0.505 nan 8.240 nan 0.000 0.484 91 M N 3.657 123.253 119.600 -0.006 0.000 2.238 91 M HA 0.489 4.970 4.480 0.000 0.000 0.350 91 M C -0.753 175.545 176.300 -0.003 0.000 1.138 91 M CA -0.800 54.499 55.300 -0.001 0.000 1.040 91 M CB 1.493 34.093 32.600 -0.001 0.000 1.639 91 M HN 0.230 nan 8.290 nan 0.000 0.451 92 V N 1.394 121.308 119.914 -0.000 0.000 2.531 92 V HA 0.659 4.779 4.120 0.000 0.000 0.301 92 V C 0.809 176.903 176.094 -0.002 0.000 1.034 92 V CA 0.056 62.354 62.300 -0.003 0.000 0.865 92 V CB 1.554 33.376 31.823 -0.002 0.000 0.995 92 V HN 1.117 nan 8.190 nan 0.000 0.424 93 G N 4.782 113.578 108.800 -0.006 0.000 2.179 93 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 93 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 93 G C 0.152 175.049 174.900 -0.005 0.000 0.977 93 G CA 0.172 45.269 45.100 -0.006 0.000 0.641 93 G HN 0.631 nan 8.290 nan 0.000 0.533 94 I N 2.030 122.598 120.570 -0.003 0.000 2.308 94 I HA 0.284 4.454 4.170 0.000 0.000 0.293 94 I C 0.061 176.171 176.117 -0.012 0.000 1.078 94 I CA 0.072 61.374 61.300 0.004 0.000 1.292 94 I CB 0.498 38.512 38.000 0.023 0.000 1.423 94 I HN 0.145 nan 8.210 nan 0.000 0.493 95 E N 7.835 128.026 120.200 -0.015 0.000 2.199 95 E HA 0.629 4.979 4.350 0.000 0.000 0.265 95 E C -1.111 175.474 176.600 -0.025 0.000 0.882 95 E CA -0.764 55.616 56.400 -0.033 0.000 0.759 95 E CB 2.892 32.573 29.700 -0.031 0.000 1.148 95 E HN 0.446 nan 8.360 nan 0.000 0.412 96 L N 2.065 123.261 121.223 -0.044 0.000 2.381 96 L HA 0.400 4.740 4.340 0.000 0.000 0.268 96 L C -0.482 176.391 176.870 0.005 0.000 0.997 96 L CA -1.080 53.746 54.840 -0.023 0.000 0.818 96 L CB 1.968 44.006 42.059 -0.035 0.000 1.310 96 L HN 0.368 nan 8.230 nan 0.000 0.416 97 D N 3.746 124.166 120.400 0.033 0.000 2.277 97 D HA 0.254 4.894 4.640 0.000 0.000 0.249 97 D C -2.201 174.163 176.300 0.106 0.000 1.134 97 D CA -0.928 53.116 54.000 0.073 0.000 0.863 97 D CB 1.349 42.176 40.800 0.046 0.000 1.143 97 D HN 0.209 nan 8.370 nan 0.000 0.458 98 P HA 0.196 nan 4.420 nan 0.000 0.271 98 P C -2.444 174.881 177.300 0.042 0.000 1.218 98 P CA -1.050 62.144 63.100 0.157 0.000 0.780 98 P CB -0.049 31.695 31.700 0.072 0.000 0.901 99 P HA 0.327 nan 4.420 nan 0.000 0.292 99 P C -1.147 176.162 177.300 0.016 0.000 1.283 99 P CA -0.597 62.505 63.100 0.004 0.000 0.835 99 P CB 1.372 33.046 31.700 -0.044 0.000 1.017 100 V N -0.886 119.054 119.914 0.043 0.000 2.841 100 V HA 0.673 4.793 4.120 0.000 0.000 0.310 100 V C -0.324 175.637 176.094 -0.221 0.000 1.090 100 V CA -0.556 61.667 62.300 -0.128 0.000 0.930 100 V CB 1.709 33.383 31.823 -0.250 0.000 1.014 100 V HN 0.525 nan 8.190 nan 0.000 0.425 101 T N 3.904 118.293 114.554 -0.275 0.000 2.797 101 T HA 0.700 5.050 4.350 0.000 0.000 0.279 101 T C -0.697 173.801 174.700 -0.337 0.000 0.991 101 T CA 0.004 61.998 62.100 -0.178 0.000 0.979 101 T CB 0.907 69.750 68.868 -0.042 0.000 0.943 101 T HN 0.466 nan 8.240 nan 0.000 0.444 102 F N 2.385 122.476 119.950 0.235 0.000 2.411 102 F HA 0.547 5.074 4.527 -0.000 0.000 0.355 102 F C 0.874 176.773 175.800 0.165 0.000 1.117 102 F CA -0.947 57.171 58.000 0.197 0.000 1.139 102 F CB 0.925 40.070 39.000 0.242 0.000 1.120 102 F HN 0.232 nan 8.300 nan 0.000 0.493 103 R N 2.847 123.509 120.500 0.270 0.000 2.562 103 R HA 0.575 4.915 4.340 0.000 0.000 0.298 103 R C -1.422 174.975 176.300 0.162 0.000 0.961 103 R CA -1.114 55.097 56.100 0.185 0.000 0.881 103 R CB 1.281 31.651 30.300 0.117 0.000 1.159 103 R HN 0.651 nan 8.270 nan 0.000 0.450 104 L N 5.028 126.329 121.223 0.129 0.000 2.385 104 L HA 0.184 4.524 4.340 0.000 0.000 0.285 104 L C 1.103 178.013 176.870 0.067 0.000 1.125 104 L CA 0.571 55.468 54.840 0.095 0.000 0.890 104 L CB 0.528 42.635 42.059 0.080 0.000 1.251 104 L HN 0.751 nan 8.230 nan 0.000 0.445 105 K N 3.715 124.154 120.400 0.065 0.000 2.155 105 K HA 0.191 4.511 4.320 0.000 0.000 0.203 105 K C 0.261 176.877 176.600 0.026 0.000 1.052 105 K CA 0.969 57.283 56.287 0.045 0.000 0.948 105 K CB 0.260 32.787 32.500 0.046 0.000 0.728 105 K HN 0.669 nan 8.250 nan 0.000 0.448 106 A N -0.313 122.519 122.820 0.019 0.000 2.587 106 A HA 0.604 4.924 4.320 0.000 0.000 0.293 106 A C -0.510 177.015 177.584 -0.097 0.000 1.087 106 A CA -0.246 51.779 52.037 -0.019 0.000 0.692 106 A CB 1.339 20.344 19.000 0.008 0.000 1.291 106 A HN 0.420 nan 8.150 nan 0.000 0.407 107 G N -0.491 108.189 108.800 -0.200 0.000 2.730 107 G HA2 0.189 4.149 3.960 0.000 0.000 0.686 107 G HA3 0.189 4.149 3.960 0.000 0.000 0.686 107 G C 0.380 175.095 174.900 -0.309 0.000 1.343 107 G CA 0.181 44.973 45.100 -0.514 0.000 0.826 107 G HN 1.573 nan 8.290 nan 0.000 0.582 108 S N 0.275 115.793 115.700 -0.304 0.000 2.540 108 S HA 0.531 5.001 4.470 0.000 0.000 0.222 108 S C 1.378 175.998 174.600 0.033 0.000 1.008 108 S CA 1.541 59.696 58.200 -0.075 0.000 0.939 108 S CB -0.154 63.014 63.200 -0.053 0.000 0.865 108 S HN 2.623 nan 8.310 nan 0.000 0.499 109 G N 2.222 111.145 108.800 0.205 0.000 2.760 109 G HA2 -0.152 3.808 3.960 0.000 0.000 0.246 109 G HA3 -0.152 3.808 3.960 0.000 0.000 0.246 109 G C -3.313 171.601 174.900 0.025 0.000 1.359 109 G CA -1.209 43.961 45.100 0.117 0.000 0.861 109 G HN 0.174 nan 8.290 nan 0.000 0.541 110 P HA 0.458 nan 4.420 nan 0.000 0.267 110 P C -0.134 176.846 177.300 -0.533 0.000 1.205 110 P CA -0.093 62.800 63.100 -0.344 0.000 0.765 110 P CB 0.882 32.328 31.700 -0.425 0.000 0.828 111 L N 4.755 125.661 121.223 -0.529 0.000 2.381 111 L HA 0.519 4.859 4.340 0.000 0.000 0.274 111 L C -1.415 175.137 176.870 -0.530 0.000 0.988 111 L CA -0.824 53.731 54.840 -0.474 0.000 0.824 111 L CB 1.023 42.976 42.059 -0.177 0.000 1.263 111 L HN 0.305 nan 8.230 nan 0.000 0.410 112 Y N 5.088 125.303 120.300 -0.142 0.000 2.377 112 Y HA 0.562 5.112 4.550 0.000 0.000 0.339 112 Y C 0.033 175.795 175.900 -0.230 0.000 1.011 112 Y CA -0.865 57.113 58.100 -0.203 0.000 1.093 112 Y CB 1.856 40.203 38.460 -0.189 0.000 1.201 112 Y HN 0.346 nan 8.280 nan 0.000 0.455 113 I N 2.871 123.335 120.570 -0.175 0.000 2.493 113 I HA 0.488 4.658 4.170 0.000 0.000 0.298 113 I C -0.302 175.646 176.117 -0.281 0.000 0.998 113 I CA -0.616 60.539 61.300 -0.241 0.000 1.137 113 I CB 1.999 39.762 38.000 -0.395 0.000 1.310 113 I HN 0.644 nan 8.210 nan 0.000 0.445 114 S N 3.482 119.096 115.700 -0.142 0.000 2.599 114 S HA 0.997 5.467 4.470 0.000 0.000 0.294 114 S C -0.512 174.130 174.600 0.071 0.000 1.094 114 S CA -0.532 57.606 58.200 -0.103 0.000 0.931 114 S CB 2.628 65.768 63.200 -0.100 0.000 1.093 114 S HN 1.033 nan 8.310 nan 0.000 0.488 115 G N 0.187 109.090 108.800 0.171 0.000 2.428 115 G HA2 0.575 4.535 3.960 0.000 0.000 0.304 115 G HA3 0.575 4.535 3.960 0.000 0.000 0.304 115 G C -2.361 172.568 174.900 0.049 0.000 1.303 115 G CA -0.742 44.432 45.100 0.124 0.000 0.825 115 G HN 0.778 nan 8.290 nan 0.000 0.484 116 Q N -0.515 119.215 119.800 -0.116 0.000 2.309 116 Q HA 0.352 4.692 4.340 0.000 0.000 0.273 116 Q C -1.350 174.490 176.000 -0.267 0.000 1.040 116 Q CA -0.831 54.892 55.803 -0.134 0.000 0.834 116 Q CB 2.476 31.196 28.738 -0.030 0.000 1.345 116 Q HN 0.727 nan 8.270 nan 0.000 0.414 117 H N -0.103 118.970 119.070 0.006 0.000 2.790 117 H HA 0.430 4.986 4.556 0.000 0.000 0.358 117 H C -0.155 175.130 175.328 -0.071 0.000 1.103 117 H CA 0.114 56.164 56.048 0.002 0.000 1.426 117 H CB 0.825 30.665 29.762 0.129 0.000 1.424 117 H HN 0.194 nan 8.280 nan 0.000 0.599 118 V N 0.000 119.874 119.914 -0.067 0.000 2.409 118 V HA 0.000 4.120 4.120 0.000 0.000 0.244 118 V CA 0.000 62.206 62.300 -0.156 0.000 1.235 118 V CB 0.000 31.767 31.823 -0.094 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556